Gaussian 16 12-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 (5D, 7F) def2SVP 108.0963 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3469,-1.3824,.6825;.4917,-.0001,0;.3467,1.2828,.8556;-1.2042,1.2723,.8432;.3463,.0999,-1.5388;-1.2045,.0939,-1.523;-1.216,-.0002,.0003;-1.2037,-1.3665,.6805;.805,-1.4088,1.6834;.7978,-2.1932,.0895;.7982,1.1757,1.8541;.804,2.1626,.377;-1.6735,1.157,1.8322;-1.667,2.139,.3469;.8042,-.7538,-2.0621;.797,1.0188,-1.9446;-1.6675,-.7689,-2.0259;-1.6737,1.0084,-1.917;-1.6731,-2.1652,.086;-1.6661,-1.3706,1.6794;2.6991,.0002,-.0001;2.9341,.9555,-.4779;2.9334,-.8915,-.5885;2.9337,-.0638,1.0662; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-57959.inp" -scrdir="/home/foo/scratch/" cpu=0-63 mem=256GB #p irc=(calcfc,maxpoints=30,maxcycle=200,stepsize=3) uwb97xd def2svp 1/6=200,10=4,18=10,26=3,38=1,39=3,42=30,44=3,172=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//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 1/6=200,10=4,18=10,26=3,39=3,42=30,44=3/23(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 4/5=5,16=3,69=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 1/6=200,18=10,26=3,39=3,42=30,44=3/23(-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 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) Maximum points per path 30 Step size 0.030 bohr Integration scheme HPC Redo corrector integration Yes DWI Weight Power 2 Max correction cycles 200 Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 24 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. -10.29280 -10.29280 -10.29273 -10.28720 -0.99160 -0.84775 -0.84769 -0.79882 -0.74284 -0.69069 -0.69066 -0.68199 -0.57259 -0.57258 -0.53911 -0.52010 -0.50834 -0.50831 -0.49404 -0.47941 -0.47940 -0.45932 -0.45928 -0.41157 -0.41151 -0.40833 -0.36899 -0.36896 -0.31614 -0.23106 0.12360 0.14355 0.14547 0.14549 0.17310 0.18082 0.18084 0.20140 0.20784 0.20785 0.22890 0.22990 0.24159 0.24160 0.26555 0.26557 0.30774 0.30777 0.31058 0.32089 0.32163 0.32165 0.39321 0.44467 0.44470 0.46200 0.46201 0.46391 0.52630 0.52635 0.54012 0.56952 0.57729 0.57734 0.63872 0.65227 0.65233 0.65556 0.66858 0.66869 0.68686 0.70090 0.72707 0.72710 0.73331 0.74019 0.74022 0.75573 0.76036 0.77408 0.77413 0.78216 0.78219 0.79988 0.81044 0.81046 0.82004 0.82005 0.84578 0.84581 0.86280 0.86284 0.86593 0.86763 0.98812 1.00397 1.00415 1.10878 1.15623 1.15632 1.18320 1.24317 1.25453 1.25467 1.28358 1.31175 1.31185 1.36176 1.36344 1.36359 1.44486 1.57214 1.57219 1.58877 1.59925 1.64999 1.67637 1.67640 1.70697 1.70704 1.75800 1.75818 1.79735 1.81596 1.81607 1.82469 1.82589 1.82594 1.85609 1.85614 1.85751 1.89214 1.90209 1.90220 1.91741 1.91754 1.91776 1.93351 1.93357 1.99300 1.99705 2.00112 2.00115 2.05877 2.08906 2.08912 2.11206 2.12995 2.12997 2.14361 2.16639 2.16646 2.18630 2.20364 2.21420 2.21420 2.24513 2.29056 2.29066 2.36597 2.36601 2.40164 2.42369 2.42379 2.43790 2.47193 2.47209 2.51253 2.51258 2.53803 2.56753 2.63959 2.63967 2.70796 2.70797 2.78041 2.82625 2.82626 2.86147 2.88932 2.92223 2.92233 2.96463 2.96465 2.98668 3.00354 3.00363 3.00703 3.02815 3.02821 3.04434 3.04443 3.12813 3.15848 3.23659 3.23667 -10.30286 -10.29650 -10.29547 -10.29545 -10.29537 -10.29333 -10.29332 -10.29325 -10.27714 -0.98530 -0.84612 -0.84605 -0.79116 -0.71552 -0.68967 -0.68963 -0.67707 -0.57122 -0.57120 -0.53692 -0.50952 -0.50589 -0.50586 -0.49365 -0.47267 -0.47265 -0.45555 -0.45551 -0.41038 -0.41031 -0.40799 -0.36624 -0.36621 -0.27476 0.01901 0.12583 0.14639 0.14641 0.15137 0.18137 0.18139 0.19031 0.20800 0.20925 0.20926 0.22926 0.23494 0.24386 0.24388 0.26790 0.26791 0.31000 0.31004 0.31082 0.32279 0.32281 0.32357 0.39627 0.44498 0.44502 0.46382 0.46383 0.46795 0.52789 0.52793 0.55755 0.57823 0.57828 0.59344 0.63896 0.65224 0.65230 0.66307 0.67075 0.67086 0.69240 0.70385 0.72887 0.72890 0.73814 0.74047 0.74050 0.76087 0.76189 0.77790 0.77793 0.78331 0.78336 0.80733 0.81050 0.81052 0.82149 0.82151 0.85239 0.85243 0.86567 0.86570 0.86628 0.87173 0.99200 1.00586 1.00604 1.11505 1.15768 1.15777 1.18708 1.25543 1.26232 1.26244 1.28385 1.31218 1.31229 1.36186 1.37582 1.37596 1.44498 1.57270 1.57275 1.59017 1.59831 1.65555 1.67801 1.67803 1.70846 1.70853 1.75875 1.75894 1.80605 1.81732 1.81744 1.82496 1.82766 1.82771 1.85736 1.85742 1.86514 1.89608 1.90267 1.90278 1.91805 1.91815 1.91829 1.93469 1.93475 1.99730 1.99797 2.00184 2.00188 2.06221 2.09177 2.09183 2.12016 2.13846 2.13849 2.14425 2.17273 2.17280 2.20322 2.20644 2.22487 2.22489 2.25449 2.29254 2.29263 2.36672 2.36676 2.40296 2.42520 2.42529 2.44214 2.47608 2.47622 2.53037 2.53042 2.53848 2.56910 2.64025 2.64033 2.70905 2.70907 2.78133 2.82790 2.82791 2.86308 2.90681 2.92340 2.92350 2.96579 2.96580 2.98698 3.01111 3.01191 3.01199 3.03457 3.03459 3.04750 3.04756 3.12980 3.15903 3.23761 3.23770 -0.5688 0.0001 -0.0000 0.5688 -61.4329 -56.6881 -56.6889 0.0002 0.0008 -0.0002 -3.1629 1.5819 1.5811 0.0002 0.0008 -0.0002 -8.7889 0.8420 4.4226 -0.0141 0.0025 0.0009 -0.0128 -0.8419 -4.4210 -0.0008 -766.2311 -415.8696 -415.7553 0.0111 0.0066 0.0607 -0.0046 0.0746 0.0034 -183.5819 -183.5619 -138.5989 0.0016 -0.0765 -0.0547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3844,-1.3494,.6662;.853,.0001,-.0002;.384,1.2521,.8351;-1.1682,1.2388,.821;.3838,.0975,-1.5019;-1.1685,.0914,-1.483;-1.4117,-.0002,.0003;-1.1678,-1.3305,.6626;.8083,-1.4083,1.6817;.8018,-2.1912,.0906;.8018,1.1751,1.8519;.8074,2.1609,.3778;-1.6062,1.149,1.8275;-1.6006,2.1312,.3421;.8073,-.7526,-2.0606;.8011,1.0168,-1.9436;-1.6007,-.7695,-2.0166;-1.6067,1.0079,-1.9081;-1.6061,-2.1571,.0817;-1.5996,-1.3622,1.6752;2.5693,.0002,-.0001;2.9539,.9241,-.4621;2.9538,-.8619,-.5693;2.9537,-.0617,1.0311; 0.000000 1.576368 0.000000 2.606979 1.576422 0.000000 3.022126 2.508778 1.552317 0.000000 2.606648 1.576405 2.606695 3.017807 0.000000 3.017715 2.508716 3.021774 2.573921 1.552353 0.000000 2.343052 2.264776 2.343035 1.505964 2.343124 1.505963 0.000000 1.552307 2.508723 3.017919 2.574207 3.021933 2.574051 1.505971 0.000000 1.101940 2.194140 2.823918 3.413869 3.547277 4.021448 3.120628 2.224741 0.000000 1.101956 2.193824 3.547591 4.022378 2.819437 3.401258 3.115862 2.224281 1.773301 0.000000 2.820194 2.193965 1.101957 2.224312 3.547437 4.022202 3.116002 3.401787 2.589102 3.799333 0.000000 3.547460 2.194082 1.101952 2.224743 2.823207 3.413127 3.120462 4.021514 3.799936 4.361619 1.773320 0.000000 3.398923 3.272261 2.226242 1.101278 4.018735 3.502754 2.167201 2.774342 3.520048 4.469021 2.408213 2.991741 0.000000 4.019958 3.267870 2.225895 1.101278 3.387312 2.771008 2.166887 3.503411 4.486177 4.951606 2.994177 2.408386 1.780806 0.000000 2.823283 2.194145 3.547314 4.021483 1.101949 2.224817 3.120592 3.413415 3.799319 2.587920 4.361688 3.799302 4.955636 4.459545 0.000000 3.547383 2.193932 2.819649 3.401486 1.101962 2.224299 3.116026 4.022299 4.361645 3.798617 3.798785 2.588017 4.475802 3.497680 1.773333 0.000000 3.387415 3.267937 4.019768 3.503224 2.225968 1.101276 2.166945 2.771358 4.459674 3.497648 4.951698 4.485504 4.296222 3.738679 2.408543 2.994174 0.000000 4.018583 3.272090 3.398244 2.773757 2.226214 1.101287 2.167143 3.502830 4.955537 4.475552 4.468415 3.518918 3.738220 2.514958 2.991773 2.408088 1.780800 0.000000 2.226243 3.272254 4.018804 3.502915 3.398640 2.774085 2.167159 1.101279 2.991660 2.408186 4.476111 4.955571 3.738692 4.296217 3.519501 4.468776 2.515566 3.738530 0.000000 2.225868 3.267782 3.387520 2.771495 4.019834 3.503351 2.166956 1.101276 2.408371 2.994199 3.498050 4.459751 2.515839 3.739208 4.485729 4.951662 3.739094 4.296277 1.780786 0.000000 2.653144 1.716217 2.653334 4.022046 2.653518 4.022148 3.980993 4.021903 2.813083 2.816819 2.816842 2.813505 4.700418 4.695304 2.813648 2.817268 4.695459 4.700519 4.700457 4.694956 0.000000 3.611724 2.341101 2.897330 4.328592 2.893078 4.327724 4.486290 4.830822 3.826201 3.826548 3.170049 2.615829 5.107500 4.779817 3.158210 2.614932 5.101895 4.785094 5.530209 5.525403 1.102291 0.000000 2.892406 2.340976 3.611810 4.830795 2.897458 4.328569 4.486071 4.327205 3.157303 2.614093 3.826628 3.826448 5.530034 5.525549 2.615941 3.170582 4.779826 5.107566 4.784757 5.101145 1.102296 1.789292 0.000000 2.897049 2.340981 2.892746 4.327323 3.611946 4.830792 4.485939 4.328144 2.615273 3.170213 2.614304 3.158118 4.784642 5.101526 3.826604 3.826979 5.525621 5.530007 5.107280 4.779070 1.102292 1.789276 1.789275 0.000000 2.2811235 1.5651516 1.5650169 Grimme-D2 -0.0195922179 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= 210 210 210 210 210 MxSgAt= 24 MxSgA2= 24. 0 forward 108.0963 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3469,-1.3824,.6825;.4917,-.0001,0;.3467,1.2828,.8556;-1.2042,1.2723,.8432;.3463,.0999,-1.5388;-1.2045,.0939,-1.523;-1.216,-.0002,.0003;-1.2037,-1.3665,.6805;.805,-1.4088,1.6834;.7978,-2.1932,.0895;.7982,1.1757,1.8541;.804,2.1626,.377;-1.6735,1.157,1.8322;-1.667,2.139,.3469;.8042,-.7538,-2.0621;.797,1.0188,-1.9446;-1.6675,-.7689,-2.0259;-1.6737,1.0084,-1.917;-1.6731,-2.1652,.086;-1.6661,-1.3706,1.6794;2.6991,.0002,-.0001;2.9341,.9555,-.4779;2.9334,-.8915,-.5885;2.9337,-.0638,1.0662; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3469,-1.3824,.6825;.4917,-.0001,0;.3467,1.2828,.8556;-1.2042,1.2723,.8432;.3463,.0999,-1.5388;-1.2045,.0939,-1.523;-1.216,-.0002,.0003;-1.2037,-1.3665,.6805;.805,-1.4088,1.6834;.7978,-2.1932,.0894;.7982,1.1757,1.8541;.804,2.1626,.377;-1.6735,1.157,1.8322;-1.667,2.139,.3469;.8042,-.7538,-2.0621;.797,1.0188,-1.9446;-1.6675,-.7688,-2.0259;-1.6737,1.0083,-1.917;-1.6731,-2.1652,.086;-1.6661,-1.3706,1.6794;2.6991,.0002,-.0001;2.9341,.9555,-.4779;2.9334,-.8915,-.5885;2.9337,-.0638,1.0662; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0196099242 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3762,-1.3831,.6829;.5084,-.0001,0;.376,1.2834,.856;-1.1754,1.273,.8436;.3756,.0999,-1.5396;-1.1757,.0939,-1.5239;-1.1813,-.0002,.0003;-1.1749,-1.3673,.6809;.8348,-1.4091,1.6835;.8275,-2.1936,.0896;.8279,1.176,1.8543;.8338,2.1629,.3772;-1.6451,1.1576,1.8324;-1.6385,2.1394,.3473;.834,-.7538,-2.0625;.8267,1.0188,-1.9451;-1.6391,-.7687,-2.0265;-1.6453,1.0083,-1.9176;-1.6447,-2.1657,.0863;-1.6377,-1.3712,1.6796;2.7338,.0002,-.0001;2.9605,.9567,-.4785;2.9598,-.8926,-.5892;2.9601,-.0639,1.0675; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0196272670 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3767,-1.3838,.6832;.4962,0,-.0001;.3764,1.2841,.8564;-1.1754,1.2737,.8441;.3761,.1,-1.5402;-1.1758,.094,-1.5248;-1.176,-.0002,.0004;-1.175,-1.3681,.6813;.8357,-1.4094,1.6837;.8285,-2.1939,.0899;.8286,1.1761,1.8545;.8347,2.1632,.3775;-1.6453,1.158,1.8327;-1.639,2.1399,.3478;.8348,-.7538,-2.0627;.8277,1.0188,-1.9455;-1.6394,-.7687,-2.0272;-1.6459,1.0082,-1.9184;-1.6452,-2.1662,.0867;-1.6381,-1.3718,1.6799;2.74,.0002,-.0001;2.958,.9579,-.4791;2.9576,-.8936,-.59;2.9577,-.0639,1.0689; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0196447845 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3772,-1.3845,.6835;.4841,0,-.0001;.3768,1.2847,.8568;-1.1756,1.2744,.8446;.3765,.1001,-1.5409;-1.1759,.0941,-1.5257;-1.171,-.0002,.0004;-1.1752,-1.3688,.6817;.8366,-1.4095,1.6838;.8295,-2.1941,.09;.8295,1.1762,1.8546;.8357,2.1634,.3776;-1.6457,1.1586,1.8331;-1.6394,2.1404,.3482;.8357,-.7538,-2.0628;.8287,1.0188,-1.9457;-1.6397,-.7686,-2.0278;-1.6463,1.0082,-1.9191;-1.6457,-2.1667,.0871;-1.6385,-1.3724,1.6801;2.7465,.0002,-.0001;2.9556,.9591,-.4797;2.9553,-.8947,-.5908;2.9554,-.0639,1.0702; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0196619801 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3777,-1.3852,.6839;.472,0,-.0001;.3773,1.2853,.8572;-1.1758,1.2751,.8451;.3771,.1001,-1.5417;-1.1761,.0941,-1.5266;-1.1664,-.0002,.0003;-1.1754,-1.3696,.6821;.8376,-1.4095,1.6839;.8305,-2.1942,.0899;.8305,1.1762,1.8547;.8367,2.1635,.3776;-1.6461,1.1591,1.8334;-1.6398,2.141,.3487;.8367,-.7539,-2.0628;.8297,1.0189,-1.9457;-1.6401,-.7686,-2.0285;-1.6467,1.0081,-1.9198;-1.6461,-2.1673,.0875;-1.6389,-1.373,1.6804;2.7534,.0002,-.0001;2.9533,.9603,-.4803;2.9532,-.8958,-.5915;2.9532,-.064,1.0715; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0196786480 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3782,-1.3858,.6842;.46,0,-.0001;.3779,1.2859,.8576;-1.176,1.2759,.8456;.3776,.1002,-1.5424;-1.1764,.0942,-1.5275;-1.1623,-.0002,.0003;-1.1756,-1.3704,.6825;.8387,-1.4094,1.684;.8315,-2.1942,.0898;.8315,1.176,1.8547;.8377,2.1635,.3775;-1.6465,1.1597,1.8338;-1.6402,2.1416,.3491;.8377,-.754,-2.0627;.8307,1.019,-1.9457;-1.6405,-.7685,-2.0292;-1.6471,1.0082,-1.9206;-1.6465,-2.1679,.0878;-1.6393,-1.3736,1.6807;2.7607,.0002,-.0001;2.9512,.9615,-.4809;2.9512,-.8969,-.5923;2.9512,-.0641,1.0729; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0196944569 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3787,-1.3864,.6845;.4481,0,-.0001;.3784,1.2864,.858;-1.1763,1.2767,.8461;.3781,.1002,-1.543;-1.1767,.0943,-1.5285;-1.1587,-.0002,.0003;-1.176,-1.3713,.6829;.8397,-1.4091,1.684;.8325,-2.194,.0896;.8325,1.1758,1.8547;.8388,2.1633,.3773;-1.6469,1.1604,1.8342;-1.6407,2.1422,.3496;.8388,-.7541,-2.0625;.8318,1.0191,-1.9455;-1.6409,-.7684,-2.03;-1.6475,1.0082,-1.9214;-1.6469,-2.1687,.0882;-1.6397,-1.3743,1.6811;2.7685,.0002,-.0001;2.9494,.9628,-.4815;2.9494,-.898,-.593;2.9494,-.0642,1.0742; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0197089466 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3792,-1.387,.6848;.4366,0,-.0001;.3788,1.2869,.8583;-1.1768,1.2775,.8467;.3785,.1003,-1.5437;-1.1771,.0943,-1.5295;-1.1559,-.0002,.0003;-1.1764,-1.3722,.6834;.8408,-1.4087,1.6839;.8336,-2.1938,.0893;.8336,1.1754,1.8546;.8399,2.163,.3769;-1.6473,1.1611,1.8347;-1.6411,2.143,.3501;.8399,-.7543,-2.062;.8329,1.0192,-1.9451;-1.6413,-.7684,-2.0309;-1.648,1.0082,-1.9223;-1.6474,-2.1695,.0886;-1.6401,-1.3751,1.6815;2.7771,.0002,-.0001;2.9479,.964,-.4821;2.9479,-.8991,-.5938;2.9479,-.0643,1.0755; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0197215351 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3796,-1.3875,.685;.4255,0,-.0001;.3792,1.2874,.8586;-1.1773,1.2784,.8473;.3789,.1003,-1.5442;-1.1776,.0944,-1.5306;-1.1539,-.0002,.0003;-1.1769,-1.3732,.6839;.8419,-1.408,1.6838;.8347,-2.1933,.0889;.8347,1.1748,1.8545;.841,2.1626,.3764;-1.6478,1.162,1.8353;-1.6416,2.1438,.3507;.841,-.7545,-2.0614;.8339,1.0193,-1.9445;-1.6417,-.7683,-2.032;-1.6485,1.0083,-1.9233;-1.6478,-2.1704,.0891;-1.6406,-1.3761,1.6819;2.7865,.0002,-.0001;2.9468,.9652,-.4827;2.9469,-.9002,-.5945;2.9469,-.0643,1.0768; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0197315403 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3798,-1.3879,.6852;.4152,0,0;.3795,1.2877,.8588;-1.1779,1.2794,.8479;.3792,.1004,-1.5446;-1.1782,.0945,-1.5318;-1.153,-.0002,.0003;-1.1775,-1.3742,.6844;.8429,-1.4072,1.6836;.8357,-2.1927,.0884;.8357,1.174,1.8542;.8421,2.162,.3758;-1.6483,1.1629,1.836;-1.6421,2.1449,.3513;.842,-.7548,-2.0606;.835,1.0195,-1.9437;-1.6422,-.7683,-2.0332;-1.649,1.0084,-1.9245;-1.6484,-2.1715,.0896;-1.6411,-1.3771,1.6825;2.7968,.0002,-.0001;2.9463,.9663,-.4833;2.9465,-.9013,-.5952;2.9464,-.0644,1.0781; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0197382553 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3799,-1.3881,.6853;.4059,0,0;.3796,1.2879,.859;-1.1787,1.2804,.8486;.3793,.1004,-1.5448;-1.1789,.0946,-1.533;-1.1531,-.0002,.0003;-1.1783,-1.3753,.6849;.8438,-1.4063,1.6833;.8365,-2.1919,.0879;.8366,1.1732,1.8538;.8429,2.1613,.3751;-1.6488,1.164,1.8367;-1.6427,2.146,.3521;.8429,-.755,-2.0596;.8358,1.0196,-1.9427;-1.6427,-.7682,-2.0346;-1.6495,1.0084,-1.9259;-1.6489,-2.1727,.0903;-1.6416,-1.3783,1.6831;2.808,.0002,-.0001;2.9465,.9675,-.4839;2.9466,-.9023,-.5959;2.9466,-.0645,1.0794; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0197411091 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3798,-1.3881,.6853;.3977,0,0;.3795,1.2879,.859;-1.1796,1.2814,.8492;.3792,.1004,-1.5449;-1.1798,.0946,-1.5341;-1.1543,-.0002,.0003;-1.1792,-1.3763,.6854;.8444,-1.4052,1.683;.8372,-2.1911,.0873;.8372,1.1722,1.8534;.8436,2.1605,.3744;-1.6494,1.1653,1.8376;-1.6433,2.1473,.353;.8435,-.7552,-2.0585;.8365,1.0197,-1.9417;-1.6432,-.7681,-2.0361;-1.6501,1.0085,-1.9274;-1.6495,-2.1741,.0909;-1.6422,-1.3796,1.6837;2.8201,.0002,-.0002;2.9474,.9685,-.4844;2.9476,-.9033,-.5966;2.9475,-.0646,1.0805; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0197397375 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3795,-1.388,.6853;.3908,0,0;.3792,1.2878,.859;-1.1807,1.2823,.8499;.3788,.1004,-1.5448;-1.1808,.0947,-1.5353;-1.1562,-.0002,.0003;-1.1803,-1.3774,.6859;.8448,-1.4041,1.6826;.8376,-2.1901,.0867;.8376,1.1712,1.8528;.844,2.1595,.3737;-1.6501,1.1666,1.8384;-1.6439,2.1486,.3539;.8439,-.7554,-2.0574;.8369,1.0197,-1.9405;-1.6438,-.768,-2.0376;-1.6507,1.0086,-1.929;-1.6501,-2.1755,.0916;-1.6428,-1.381,1.6844;2.8327,.0002,-.0002;2.9493,.9694,-.4848;2.9495,-.9041,-.5971;2.9495,-.0646,1.0815; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0197343525 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3789,-1.3878,.6852;.385,0,0;.3787,1.2876,.8588;-1.1818,1.2832,.8505;.3783,.1004,-1.5445;-1.182,.0948,-1.5364;-1.1586,-.0002,.0003;-1.1814,-1.3783,.6864;.8449,-1.403,1.6822;.8377,-2.1892,.0861;.8377,1.1702,1.8523;.8441,2.1586,.3729;-1.6508,1.1679,1.8393;-1.6446,2.1499,.3548;.844,-.7556,-2.0562;.837,1.0197,-1.9394;-1.6445,-.7678,-2.0392;-1.6514,1.0087,-1.9306;-1.6508,-2.1769,.0924;-1.6435,-1.3824,1.6851;2.8457,.0002,-.0002;2.9522,.9702,-.4852;2.9524,-.9048,-.5976;2.9524,-.0647,1.0824; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0197255943 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3781,-1.3875,.685;.3799,0,0;.3779,1.2873,.8586;-1.1831,1.284,.851;.3775,.1004,-1.5442;-1.1832,.0949,-1.5373;-1.1612,-.0002,.0003;-1.1827,-1.3792,.6868;.8447,-1.4019,1.6818;.8375,-2.1882,.0856;.8375,1.1693,1.8517;.844,2.1577,.3723;-1.6515,1.1691,1.8401;-1.6454,2.1511,.3556;.8438,-.7557,-2.0551;.8368,1.0197,-1.9383;-1.6453,-.7677,-2.0407;-1.6521,1.0088,-1.9321;-1.6516,-2.1782,.0931;-1.6443,-1.3838,1.6857;2.8589,.0002,-.0002;2.9559,.9709,-.4855;2.956,-.9055,-.5981;2.9561,-.0648,1.0831; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0197139032 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3772,-1.3871,.6848;.3756,0,0;.377,1.2869,.8584;-1.1844,1.2847,.8515;.3765,.1004,-1.5438;-1.1845,.0949,-1.5382;-1.1639,-.0002,.0003;-1.184,-1.38,.6872;.8443,-1.401,1.6814;.8371,-2.1873,.0852;.8371,1.1684,1.8512;.8436,2.1569,.3717;-1.6524,1.1703,1.8409;-1.6462,2.1522,.3564;.8434,-.7558,-2.0541;.8364,1.0197,-1.9373;-1.6461,-.7676,-2.0421;-1.653,1.0089,-1.9335;-1.6525,-2.1795,.0937;-1.6452,-1.385,1.6863;2.8723,.0002,-.0002;2.9603,.9714,-.4858;2.9603,-.906,-.5984;2.9605,-.0648,1.0837; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0196997903 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3761,-1.3867,.6847;.3717,0,0;.3759,1.2866,.8582;-1.1858,1.2853,.8519;.3755,.1004,-1.5434;-1.1859,.095,-1.5389;-1.1665,-.0002,.0003;-1.1854,-1.3806,.6875;.8437,-1.4001,1.681;.8364,-2.1865,.0848;.8365,1.1676,1.8508;.8429,2.1561,.3711;-1.6534,1.1713,1.8416;-1.6472,2.1532,.3571;.8428,-.7559,-2.0532;.8358,1.0197,-1.9363;-1.6471,-.7675,-2.0433;-1.6539,1.0089,-1.9347;-1.6534,-2.1806,.0942;-1.6462,-1.3861,1.6868;2.8857,.0002,-.0002;2.9652,.9719,-.4861;2.9652,-.9065,-.5988;2.9655,-.0649,1.0843; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0196835173 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3749,-1.3864,.6845;.3682,0,0;.3747,1.2862,.858;-1.1873,1.2859,.8523;.3743,.1003,-1.543;-1.1874,.095,-1.5396;-1.169,-.0002,.0003;-1.1869,-1.3812,.6878;.8429,-1.3993,1.6806;.8356,-2.1858,.0844;.8357,1.1669,1.8503;.8421,2.1554,.3706;-1.6544,1.1722,1.8421;-1.6483,2.1541,.3578;.8419,-.7559,-2.0524;.835,1.0197,-1.9355;-1.6481,-.7674,-2.0444;-1.655,1.009,-1.9358;-1.6545,-2.1815,.0947;-1.6473,-1.3871,1.6873;2.8992,.0002,-.0002;2.9707,.9724,-.4863;2.9706,-.9069,-.5991;2.971,-.0649,1.0848; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0196651452 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3737,-1.3861,.6843;.3651,0,0;.3735,1.2859,.8578;-1.1888,1.2863,.8526;.373,.1003,-1.5426;-1.1889,.0951,-1.5401;-1.1714,-.0002,.0002;-1.1884,-1.3817,.688;.8419,-1.3987,1.6804;.8347,-2.1852,.0841;.8347,1.1663,1.8499;.8412,2.1548,.3702;-1.6556,1.173,1.8427;-1.6495,2.1549,.3583;.841,-.756,-2.0517;.8341,1.0196,-1.9348;-1.6493,-.7673,-2.0453;-1.6562,1.009,-1.9367;-1.6557,-2.1824,.0951;-1.6485,-1.388,1.6877;2.9127,.0002,-.0002;2.9766,.9728,-.4865;2.9765,-.9072,-.5993;2.9769,-.0649,1.0852; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0196446071 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3723,-1.3858,.6842;.3622,0,0;.3721,1.2857,.8576;-1.1903,1.2867,.8529;.3717,.1003,-1.5423;-1.1904,.0951,-1.5406;-1.1738,-.0002,.0002;-1.1899,-1.3821,.6882;.8408,-1.3981,1.6801;.8336,-2.1847,.0839;.8337,1.1658,1.8496;.8401,2.1543,.3699;-1.6569,1.1736,1.8431;-1.6508,2.1555,.3588;.8399,-.7561,-2.0511;.833,1.0196,-1.9342;-1.6506,-.7672,-2.0461;-1.6575,1.0091,-1.9375;-1.657,-2.1831,.0955;-1.6498,-1.3887,1.688;2.9262,.0002,-.0002;2.9831,.9731,-.4866;2.9828,-.9075,-.5995;2.9834,-.065,1.0855; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0196219532 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3709,-1.3855,.6841;.3595,0,0;.3707,1.2854,.8574;-1.192,1.287,.8531;.3703,.1003,-1.542;-1.192,.0952,-1.541;-1.176,-.0002,.0002;-1.1916,-1.3825,.6884;.8396,-1.3976,1.6799;.8324,-2.1842,.0837;.8325,1.1654,1.8493;.8389,2.1539,.3696;-1.6583,1.1741,1.8434;-1.6522,2.156,.3591;.8386,-.7561,-2.0507;.8318,1.0196,-1.9337;-1.652,-.7672,-2.0468;-1.6589,1.0092,-1.9381;-1.6584,-2.1836,.0957;-1.6512,-1.3892,1.6883;2.9397,.0002,-.0002;2.99,.9734,-.4867;2.9897,-.9077,-.5997;2.9904,-.065,1.0858; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0195978305 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3695,-1.3853,.684;.357,0,0;.3693,1.2852,.8573;-1.1936,1.2872,.8533;.3688,.1003,-1.5418;-1.1937,.0952,-1.5413;-1.178,-.0002,.0002;-1.1932,-1.3827,.6885;.8383,-1.3972,1.6797;.8312,-2.1839,.0835;.8312,1.165,1.8491;.8376,2.1536,.3694;-1.6597,1.1745,1.8437;-1.6537,2.1564,.3595;.8373,-.7561,-2.0503;.8305,1.0195,-1.9333;-1.6535,-.7671,-2.0473;-1.6603,1.0092,-1.9386;-1.6598,-2.1841,.096;-1.6527,-1.3897,1.6885;2.9531,.0002,-.0002;2.9972,.9736,-.4869;2.9968,-.908,-.5999;2.9976,-.065,1.0861; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0195727233 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.368,-1.3851,.6839;.3545,0,0;.3678,1.2851,.8572;-1.1952,1.2874,.8534;.3674,.1003,-1.5416;-1.1953,.0953,-1.5415;-1.18,-.0002,.0002;-1.1949,-1.383,.6886;.8369,-1.3969,1.6796;.8298,-2.1836,.0834;.8299,1.1647,1.8489;.8363,2.1533,.3692;-1.6612,1.1749,1.844;-1.6552,2.1568,.3597;.836,-.7562,-2.0499;.8292,1.0195,-1.933;-1.655,-.767,-2.0477;-1.6618,1.0093,-1.939;-1.6613,-2.1845,.0961;-1.6542,-1.3901,1.6886;2.9666,.0002,-.0002;3.0045,.9738,-.487;3.0041,-.9082,-.6;3.0049,-.065,1.0864; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0195460289 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3665,-1.385,.6839;.3522,0,0;.3663,1.2849,.8571;-1.1969,1.2876,.8536;.3658,.1003,-1.5415;-1.197,.0953,-1.5417;-1.182,-.0002,.0002;-1.1966,-1.3832,.6887;.8355,-1.3966,1.6795;.8285,-2.1833,.0833;.8285,1.1645,1.8488;.8349,2.1531,.369;-1.6628,1.1751,1.8442;-1.6568,2.157,.3599;.8345,-.7562,-2.0497;.8277,1.0195,-1.9328;-1.6566,-.767,-2.048;-1.6634,1.0093,-1.9393;-1.6629,-2.1848,.0962;-1.6558,-1.3904,1.6887;2.98,.0002,-.0002;3.012,.974,-.4871;3.0116,-.9083,-.6001;3.0125,-.065,1.0865; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0195176363 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3649,-1.3849,.6838;.3501,0,0;.3648,1.2848,.8571;-1.1986,1.2877,.8537;.3643,.1002,-1.5414;-1.1987,.0953,-1.5419;-1.1838,-.0002,.0002;-1.1983,-1.3833,.6887;.834,-1.3964,1.6795;.827,-2.1831,.0832;.8271,1.1643,1.8486;.8333,2.1529,.3689;-1.6644,1.1753,1.8443;-1.6584,2.1572,.3601;.833,-.7562,-2.0495;.8262,1.0195,-1.9326;-1.6583,-.7669,-2.0483;-1.665,1.0094,-1.9396;-1.6645,-2.185,.0963;-1.6575,-1.3907,1.6888;2.9934,.0002,-.0002;3.0199,.9741,-.4871;3.0195,-.9084,-.6002;3.0203,-.065,1.0867; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0194878438 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3633,-1.3848,.6838;.348,0,-.0001;.3632,1.2847,.857;-1.2004,1.2878,.8538;.3627,.1002,-1.5413;-1.2005,.0953,-1.542;-1.1856,-.0002,.0002;-1.2,-1.3834,.6888;.8324,-1.3963,1.6794;.8255,-2.183,.0832;.8256,1.1642,1.8485;.8318,2.1528,.3688;-1.6661,1.1754,1.8445;-1.6601,2.1574,.3603;.8315,-.7562,-2.0493;.8247,1.0195,-1.9325;-1.66,-.7669,-2.0485;-1.6667,1.0094,-1.9398;-1.6662,-2.1852,.0964;-1.6591,-1.3909,1.6889;3.0068,.0002,-.0002;3.028,.9742,-.4872;3.0276,-.9086,-.6002;3.0284,-.065,1.0869; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0194565359 26 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3617,-1.3847,.6838;.346,0,-.0001;.3616,1.2847,.857;-1.2021,1.2879,.8538;.3611,.1002,-1.5412;-1.2022,.0954,-1.5421;-1.1874,-.0002,.0002;-1.2017,-1.3836,.6888;.8308,-1.3962,1.6794;.824,-2.1829,.0832;.8241,1.1641,1.8485;.8302,2.1528,.3688;-1.6678,1.1755,1.8446;-1.6618,2.1575,.3604;.8299,-.7563,-2.0492;.8231,1.0195,-1.9324;-1.6617,-.7668,-2.0487;-1.6684,1.0095,-1.9399;-1.6679,-2.1853,.0964;-1.6609,-1.3911,1.6889;3.0201,.0002,-.0002;3.0364,.9743,-.4873;3.036,-.9087,-.6003;3.0367,-.065,1.087; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0194238614 27 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3601,-1.3847,.6837;.3441,0,-.0001;.36,1.2847,.857;-1.2038,1.2879,.8539;.3595,.1002,-1.5412;-1.204,.0954,-1.5422;-1.1892,-.0002,.0002;-1.2035,-1.3836,.6888;.8291,-1.3961,1.6794;.8224,-2.1829,.0832;.8225,1.1641,1.8484;.8286,2.1527,.3687;-1.6695,1.1756,1.8447;-1.6635,2.1576,.3605;.8283,-.7563,-2.0492;.8215,1.0194,-1.9324;-1.6635,-.7668,-2.0488;-1.6701,1.0095,-1.94;-1.6696,-2.1854,.0964;-1.6626,-1.3912,1.6889;3.0334,.0002,-.0002;3.045,.9744,-.4874;3.0445,-.9088,-.6003;3.0454,-.0649,1.087; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0193896441 28 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3585,-1.3847,.6837;.3422,0,-.0001;.3584,1.2846,.8569;-1.2056,1.288,.854;.3578,.1002,-1.5412;-1.2057,.0954,-1.5423;-1.1909,-.0002,.0002;-1.2053,-1.3837,.6888;.8274,-1.3961,1.6794;.8208,-2.1829,.0832;.8209,1.1641,1.8484;.8269,2.1527,.3687;-1.6712,1.1756,1.8447;-1.6653,2.1577,.3606;.8267,-.7563,-2.0491;.8199,1.0194,-1.9324;-1.6652,-.7667,-2.0489;-1.6718,1.0095,-1.9401;-1.6713,-2.1855,.0963;-1.6644,-1.3913,1.6889;3.0467,.0002,-.0002;3.0538,.9744,-.4874;3.0534,-.9088,-.6003;3.0545,-.0649,1.0871; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0193538895 29 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3568,-1.3847,.6837;.3403,0,-.0001;.3567,1.2846,.8569;-1.2074,1.288,.854;.3562,.1002,-1.5411;-1.2075,.0954,-1.5423;-1.1926,-.0002,.0002;-1.207,-1.3838,.6888;.8258,-1.3961,1.6795;.8191,-2.1829,.0833;.8192,1.1641,1.8484;.8252,2.1527,.3687;-1.673,1.1756,1.8448;-1.6671,2.1577,.3607;.8251,-.7563,-2.0491;.8182,1.0194,-1.9324;-1.667,-.7667,-2.0489;-1.6735,1.0096,-1.9401;-1.673,-2.1855,.0963;-1.6662,-1.3914,1.6889;3.0598,.0002,-.0002;3.063,.9745,-.4875;3.0625,-.9089,-.6003;3.0639,-.0649,1.0871; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0193162277 30 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3552,-1.3846,.6837;.3385,0,-.0001;.3551,1.2846,.8569;-1.2091,1.288,.8541;.3545,.1002,-1.5411;-1.2093,.0955,-1.5424;-1.1942,-.0002,.0002;-1.2088,-1.3838,.6888;.824,-1.3961,1.6795;.8175,-2.1829,.0833;.8175,1.1641,1.8484;.8235,2.1527,.3687;-1.6747,1.1756,1.8449;-1.6689,2.1577,.3608;.8234,-.7563,-2.0491;.8166,1.0194,-1.9324;-1.6688,-.7666,-2.049;-1.6753,1.0096,-1.9401;-1.6748,-2.1856,.0963;-1.668,-1.3915,1.6889;3.0729,.0002,-.0002;3.0726,.9745,-.4875;3.0722,-.9089,-.6003;3.0736,-.0649,1.0872; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0195743830 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3754,-1.3817,.6821;.5327,-.0001,0;.3752,1.2821,.8551;-1.1752,1.2716,.8427;.3748,.0998,-1.538;-1.1755,.0938,-1.5222;-1.1929,-.0002,.0003;-1.1748,-1.3658,.6801;.8331,-1.4084,1.6832;.8258,-2.1928,.0892;.8262,1.1753,1.8538;.832,2.1623,.3767;-1.6441,1.1565,1.8319;-1.6376,2.1385,.3465;.8322,-.7539,-2.0617;.825,1.0188,-1.9442;-1.6382,-.769,-2.0254;-1.6443,1.0084,-1.9164;-1.6437,-2.1647,.0856;-1.6367,-1.37,1.6792;2.7223,.0002,-.0001;2.9655,.9543,-.4774;2.9647,-.8904,-.5878;2.9651,-.0637,1.0649; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0195564962 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3751,-1.3809,.6818;.5448,0,-.0001;.3748,1.2814,.8546;-1.1752,1.2709,.8422;.3745,.0998,-1.537;-1.1755,.0938,-1.5214;-1.199,-.0002,.0003;-1.1748,-1.365,.6798;.8322,-1.408,1.6831;.8251,-2.1924,.0891;.8252,1.1748,1.8536;.8312,2.1619,.3765;-1.6435,1.1559,1.8317;-1.6371,2.1382,.3462;.8313,-.754,-2.0611;.8242,1.0187,-1.9438;-1.6375,-.7691,-2.0248;-1.6439,1.0084,-1.916;-1.6433,-2.1642,.0854;-1.6362,-1.3695,1.6791;2.7168,.0002,-.0001;2.9679,.9532,-.4768;2.9674,-.8893,-.5871;2.9676,-.0636,1.0636; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0195389562 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3748,-1.3802,.6814;.5569,0,-.0001;.3745,1.2807,.8542;-1.1751,1.2701,.8418;.3742,.0997,-1.5362;-1.1754,.0937,-1.5205;-1.2055,-.0002,.0003;-1.1747,-1.3642,.6794;.8314,-1.4075,1.6829;.8243,-2.1919,.0888;.8244,1.1743,1.8533;.8304,2.1615,.3762;-1.6428,1.1554,1.8315;-1.6365,2.1378,.3458;.8305,-.7541,-2.0606;.8234,1.0187,-1.9433;-1.6369,-.7693,-2.0242;-1.6433,1.0085,-1.9154;-1.6427,-2.1638,.085;-1.6356,-1.369,1.6789;2.7114,.0002,-.0001;2.9702,.952,-.4762;2.9698,-.8882,-.5864;2.97,-.0635,1.0623; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0195215498 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3746,-1.3794,.681;.5688,0,-.0001;.3742,1.28,.8537;-1.1751,1.2694,.8413;.3739,.0997,-1.5353;-1.1754,.0937,-1.5196;-1.2121,-.0002,.0003;-1.1747,-1.3634,.679;.8306,-1.407,1.6827;.8235,-2.1915,.0886;.8236,1.1738,1.8531;.8296,2.1611,.3759;-1.6422,1.1548,1.8313;-1.6359,2.1374,.3455;.8297,-.7542,-2.06;.8227,1.0187,-1.9428;-1.6362,-.7694,-2.0237;-1.6426,1.0085,-1.9149;-1.6421,-2.1634,.0847;-1.635,-1.3684,1.6788;2.7062,.0002,-.0001;2.9725,.9509,-.4756;2.9721,-.8871,-.5857;2.9723,-.0634,1.061; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0195042955 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3744,-1.3786,.6806;.5807,0,-.0001;.374,1.2792,.8532;-1.1751,1.2686,.8407;.3738,.0996,-1.5344;-1.1754,.0936,-1.5186;-1.2189,-.0002,.0003;-1.1747,-1.3626,.6785;.8298,-1.4065,1.6825;.8228,-2.191,.0883;.8228,1.1733,1.8528;.8288,2.1607,.3756;-1.6415,1.1543,1.8311;-1.6352,2.137,.3451;.8289,-.7543,-2.0595;.8219,1.0187,-1.9423;-1.6355,-.7696,-2.0232;-1.6419,1.0086,-1.9144;-1.6414,-2.163,.0844;-1.6343,-1.3679,1.6786;2.701,.0002,-.0001;2.9746,.9497,-.475;2.9743,-.886,-.585;2.9744,-.0633,1.0597; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0194872250 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3743,-1.3778,.6802;.5926,0,-.0001;.3739,1.2785,.8527;-1.175,1.2677,.8402;.3736,.0995,-1.5335;-1.1753,.0936,-1.5176;-1.2258,-.0002,.0003;-1.1746,-1.3617,.6781;.829,-1.406,1.6824;.822,-2.1906,.0881;.8221,1.1729,1.8526;.828,2.1603,.3753;-1.6407,1.1539,1.8309;-1.6344,2.1366,.3448;.8281,-.7544,-2.059;.8212,1.0187,-1.9418;-1.6347,-.7697,-2.0227;-1.6412,1.0087,-1.9139;-1.6406,-2.1626,.0841;-1.6335,-1.3674,1.6785;2.6959,.0002,-.0001;2.9766,.9485,-.4745;2.9763,-.8848,-.5843;2.9764,-.0633,1.0584; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0194703720 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3742,-1.377,.6798;.6043,.0001,-.0001;.3738,1.2777,.8522;-1.175,1.2669,.8396;.3735,.0995,-1.5326;-1.1753,.0935,-1.5166;-1.2329,-.0002,.0003;-1.1746,-1.3607,.6776;.8283,-1.4056,1.6822;.8213,-2.1903,.0878;.8213,1.1725,1.8524;.8273,2.16,.375;-1.6399,1.1534,1.8308;-1.6336,2.1363,.3445;.8274,-.7544,-2.0586;.8204,1.0187,-1.9413;-1.6339,-.7698,-2.0223;-1.6403,1.0087,-1.9135;-1.6398,-2.1622,.0838;-1.6327,-1.367,1.6784;2.6909,.0002,-.0001;2.9784,.9473,-.4739;2.9781,-.8837,-.5835;2.9782,-.0632,1.057; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0194537687 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3742,-1.3761,.6794;.616,.0001,-.0001;.3738,1.2769,.8516;-1.1749,1.266,.839;.3735,.0994,-1.5316;-1.1752,.0934,-1.5155;-1.2402,-.0002,.0003;-1.1745,-1.3598,.6771;.8275,-1.4052,1.6821;.8206,-2.1899,.0876;.8206,1.1721,1.8522;.8265,2.1597,.3747;-1.639,1.153,1.8306;-1.6328,2.136,.3441;.8266,-.7545,-2.0582;.8197,1.0187,-1.941;-1.6331,-.77,-2.0218;-1.6395,1.0088,-1.913;-1.6389,-2.1618,.0835;-1.6318,-1.3665,1.6783;2.6859,.0002,-.0001;2.98,.9461,-.4732;2.9796,-.8826,-.5828;2.9797,-.0631,1.0557; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0194374481 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3742,-1.3752,.679;.6276,.0001,-.0001;.3738,1.2761,.8511;-1.1748,1.2651,.8384;.3735,.0993,-1.5307;-1.1751,.0934,-1.5144;-1.2475,-.0002,.0003;-1.1744,-1.3588,.6766;.8268,-1.4049,1.682;.8198,-2.1897,.0874;.8198,1.1718,1.8521;.8258,2.1595,.3745;-1.6381,1.1526,1.8305;-1.6319,2.1357,.3439;.8259,-.7546,-2.0579;.819,1.0188,-1.9406;-1.6321,-.7701,-2.0214;-1.6386,1.0089,-1.9126;-1.638,-2.1615,.0832;-1.6309,-1.3661,1.6782;2.681,.0002,-.0001;2.9813,.9449,-.4726;2.981,-.8815,-.582;2.9811,-.063,1.0543; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0194214432 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3742,-1.3743,.6785;.6392,.0001,-.0001;.3738,1.2752,.8505;-1.1747,1.2641,.8378;.3736,.0993,-1.5297;-1.175,.0933,-1.5133;-1.255,-.0002,.0003;-1.1743,-1.3577,.6761;.826,-1.4046,1.6819;.8191,-2.1894,.0873;.8191,1.1715,1.8519;.825,2.1592,.3743;-1.6371,1.1522,1.8303;-1.6309,2.1354,.3436;.8251,-.7547,-2.0576;.8183,1.0188,-1.9403;-1.6312,-.7702,-2.021;-1.6376,1.0089,-1.9122;-1.637,-2.1612,.083;-1.63,-1.3658,1.678;2.676,.0002,-.0001;2.9823,.9437,-.472;2.982,-.8803,-.5813;2.9821,-.0629,1.053; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0194057846 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3743,-1.3734,.6781;.6506,.0001,-.0001;.3739,1.2744,.8499;-1.1746,1.2631,.8371;.3737,.0992,-1.5286;-1.1749,.0932,-1.5121;-1.2625,-.0002,.0003;-1.1742,-1.3566,.6756;.8253,-1.4044,1.6818;.8184,-2.1892,.0872;.8184,1.1713,1.8518;.8243,2.1591,.3742;-1.636,1.1519,1.8302;-1.6299,2.1351,.3433;.8244,-.7547,-2.0574;.8176,1.0188,-1.9401;-1.6302,-.7703,-2.0207;-1.6365,1.009,-1.9119;-1.636,-2.1609,.0827;-1.6289,-1.3654,1.6779;2.6711,.0002,-.0001;2.9831,.9425,-.4715;2.9829,-.8792,-.5806;2.9829,-.0629,1.0517; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0193905003 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3744,-1.3724,.6776;.6621,.0001,-.0001;.374,1.2735,.8494;-1.1745,1.2621,.8364;.3738,.0991,-1.5276;-1.1747,.0932,-1.5109;-1.2702,-.0002,.0003;-1.1741,-1.3555,.675;.8245,-1.4043,1.6818;.8176,-2.1891,.0871;.8176,1.1712,1.8517;.8235,2.159,.3741;-1.635,1.1515,1.8301;-1.6288,2.1349,.3431;.8236,-.7547,-2.0572;.8168,1.0188,-1.94;-1.6291,-.7703,-2.0203;-1.6355,1.009,-1.9115;-1.6349,-2.1606,.0825;-1.6279,-1.3651,1.6778;2.6662,.0002,-.0001;2.9837,.9414,-.4709;2.9834,-.8781,-.5799;2.9835,-.0628,1.0504; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0193756197 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3746,-1.3714,.6771;.6734,.0001,-.0001;.3742,1.2725,.8487;-1.1743,1.261,.8357;.374,.0991,-1.5265;-1.1746,.0931,-1.5096;-1.2779,-.0002,.0003;-1.1739,-1.3544,.6745;.8238,-1.4042,1.6817;.8169,-2.189,.0871;.8169,1.1711,1.8517;.8228,2.1589,.3741;-1.6338,1.1512,1.8299;-1.6277,2.1346,.3429;.8228,-.7548,-2.0571;.8161,1.0187,-1.9399;-1.628,-.7704,-2.02;-1.6343,1.0091,-1.9112;-1.6338,-2.1604,.0823;-1.6268,-1.3648,1.6777;2.6613,.0002,-.0001;2.984,.9402,-.4703;2.9837,-.8771,-.5792;2.9838,-.0627,1.0491; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0193611737 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3748,-1.3704,.6766;.6847,.0001,-.0001;.3744,1.2716,.8481;-1.1741,1.2599,.835;.3742,.099,-1.5253;-1.1744,.093,-1.5083;-1.2856,-.0002,.0003;-1.1737,-1.3532,.6739;.823,-1.4041,1.6817;.8161,-2.1889,.0871;.8161,1.1711,1.8516;.822,2.1588,.374;-1.6326,1.151,1.8298;-1.6266,2.1344,.3427;.8221,-.7548,-2.0571;.8153,1.0187,-1.9398;-1.6268,-.7704,-2.0197;-1.6332,1.0091,-1.9109;-1.6326,-2.1601,.0822;-1.6256,-1.3645,1.6776;2.6563,.0002,-.0001;2.984,.9391,-.4697;2.9838,-.876,-.5785;2.9838,-.0626,1.0478; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0193471873 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.375,-1.3694,.6761;.6959,.0001,-.0001;.3747,1.2706,.8475;-1.1739,1.2588,.8343;.3744,.0989,-1.5242;-1.1742,.0929,-1.507;-1.2934,-.0002,.0003;-1.1735,-1.352,.6733;.8222,-1.4041,1.6817;.8154,-2.1889,.0871;.8154,1.1711,1.8516;.8212,2.1588,.3741;-1.6314,1.1507,1.8297;-1.6254,2.1342,.3426;.8213,-.7547,-2.057;.8146,1.0187,-1.9398;-1.6256,-.7705,-2.0194;-1.6319,1.0091,-1.9106;-1.6314,-2.1599,.082;-1.6244,-1.3642,1.6775;2.6513,.0002,-.0001;2.9838,.938,-.4692;2.9836,-.875,-.5778;2.9836,-.0626,1.0466; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0193336802 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3753,-1.3683,.6756;.707,.0001,-.0001;.375,1.2696,.8468;-1.1736,1.2577,.8335;.3747,.0989,-1.523;-1.1739,.0928,-1.5056;-1.3012,-.0002,.0003;-1.1733,-1.3508,.6727;.8214,-1.4042,1.6817;.8146,-2.1889,.0872;.8146,1.1711,1.8516;.8204,2.1588,.3741;-1.6301,1.1505,1.8295;-1.6241,2.134,.3424;.8205,-.7547,-2.0571;.8138,1.0186,-1.9399;-1.6243,-.7705,-2.0192;-1.6307,1.0091,-1.9104;-1.6301,-2.1597,.0819;-1.6231,-1.364,1.6774;2.6463,.0002,-.0001;2.9834,.9369,-.4686;2.9831,-.874,-.5771;2.9832,-.0625,1.0454; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0193206788 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3756,-1.3672,.675;.718,.0001,-.0001;.3753,1.2686,.8461;-1.1734,1.2565,.8327;.375,.0988,-1.5217;-1.1737,.0927,-1.5042;-1.309,-.0002,.0003;-1.173,-1.3496,.6721;.8206,-1.4043,1.6817;.8138,-2.189,.0873;.8138,1.1712,1.8516;.8196,2.1589,.3742;-1.6288,1.1503,1.8294;-1.6228,2.1337,.3423;.8196,-.7546,-2.0572;.813,1.0186,-1.9399;-1.623,-.7705,-2.0189;-1.6293,1.0091,-1.9101;-1.6287,-2.1594,.0818;-1.6218,-1.3638,1.6773;2.6413,.0002,-.0001;2.9827,.9358,-.4681;2.9824,-.873,-.5765;2.9825,-.0624,1.0442; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0193082146 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.376,-1.3661,.6744;.729,.0001,-.0001;.3757,1.2676,.8454;-1.1731,1.2553,.8319;.3754,.0987,-1.5205;-1.1734,.0926,-1.5028;-1.3169,-.0002,.0003;-1.1727,-1.3483,.6714;.8197,-1.4044,1.6817;.8129,-2.189,.0874;.8129,1.1714,1.8516;.8188,2.1589,.3744;-1.6274,1.1501,1.8293;-1.6214,2.1335,.3422;.8188,-.7545,-2.0573;.8122,1.0185,-1.9401;-1.6216,-.7705,-2.0187;-1.6279,1.009,-1.9099;-1.6274,-2.1592,.0817;-1.6205,-1.3636,1.6771;2.6361,.0002,-.0001;2.9817,.9348,-.4676;2.9815,-.872,-.5758;2.9816,-.0624,1.043; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192963151 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3764,-1.3649,.6739;.7399,.0001,-.0001;.3761,1.2665,.8447;-1.1728,1.2541,.8311;.3758,.0986,-1.5192;-1.1731,.0926,-1.5013;-1.3247,-.0002,.0003;-1.1724,-1.347,.6708;.8188,-1.4046,1.6817;.8121,-2.1892,.0876;.8121,1.1716,1.8516;.8179,2.159,.3745;-1.626,1.1499,1.8291;-1.62,2.1333,.3421;.8179,-.7545,-2.0575;.8113,1.0184,-1.9403;-1.6202,-.7705,-2.0185;-1.6265,1.009,-1.9097;-1.6259,-2.159,.0816;-1.6191,-1.3634,1.677;2.631,.0002,-.0001;2.9806,.9338,-.467;2.9804,-.871,-.5752;2.9804,-.0623,1.0419; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192850023 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3769,-1.3637,.6733;.7508,.0001,-.0001;.3765,1.2653,.844;-1.1725,1.2528,.8303;.3763,.0985,-1.5178;-1.1728,.0925,-1.4998;-1.3326,-.0002,.0003;-1.1721,-1.3456,.6701;.818,-1.4049,1.6817;.8112,-2.1893,.0877;.8112,1.1718,1.8516;.817,2.1592,.3747;-1.6245,1.1498,1.829;-1.6186,2.1331,.342;.817,-.7543,-2.0577;.8104,1.0183,-1.9405;-1.6188,-.7705,-2.0182;-1.625,1.0089,-1.9095;-1.6244,-2.1588,.0815;-1.6176,-1.3632,1.6769;2.6257,.0002,-.0001;2.9792,.9328,-.4665;2.979,-.8701,-.5746;2.9791,-.0622,1.0408; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192742972 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3774,-1.3625,.6727;.7615,.0001,-.0001;.377,1.2642,.8432;-1.1721,1.2516,.8295;.3768,.0984,-1.5164;-1.1724,.0924,-1.4983;-1.3405,-.0002,.0003;-1.1718,-1.3443,.6694;.817,-1.4051,1.6817;.8103,-2.1894,.088;.8103,1.172,1.8516;.8161,2.1593,.375;-1.6229,1.1496,1.8289;-1.617,2.1329,.3419;.8161,-.7542,-2.0579;.8096,1.0182,-1.9407;-1.6172,-.7704,-2.018;-1.6235,1.0089,-1.9093;-1.6229,-2.1586,.0815;-1.6161,-1.363,1.6767;2.6204,.0002,-.0001;2.9776,.9318,-.4661;2.9775,-.8692,-.574;2.9775,-.0622,1.0397; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192642304 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3779,-1.3612,.672;.7721,.0001,-.0001;.3776,1.263,.8424;-1.1718,1.2503,.8286;.3773,.0984,-1.515;-1.1721,.0923,-1.4967;-1.3484,-.0002,.0003;-1.1714,-1.3429,.6687;.8161,-1.4054,1.6817;.8094,-2.1896,.0882;.8094,1.1723,1.8517;.8152,2.1595,.3752;-1.6213,1.1495,1.8287;-1.6155,2.1327,.3419;.8152,-.7541,-2.0581;.8087,1.0181,-1.941;-1.6157,-.7704,-2.0178;-1.6219,1.0088,-1.9091;-1.6213,-2.1584,.0815;-1.6145,-1.3629,1.6766;2.615,.0002,-.0001;2.9758,.9309,-.4656;2.9757,-.8683,-.5734;2.9757,-.0621,1.0386; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192548450 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3785,-1.3599,.6714;.7827,.0001,-.0001;.3782,1.2618,.8416;-1.1714,1.2489,.8277;.3779,.0983,-1.5136;-1.1717,.0922,-1.4952;-1.3563,-.0002,.0003;-1.171,-1.3414,.668;.8152,-1.4057,1.6817;.8085,-2.1898,.0884;.8085,1.1726,1.8517;.8142,2.1596,.3755;-1.6197,1.1494,1.8286;-1.6138,2.1325,.3419;.8143,-.7539,-2.0584;.8077,1.018,-1.9413;-1.614,-.7703,-2.0177;-1.6202,1.0087,-1.909;-1.6196,-2.1582,.0814;-1.6129,-1.3628,1.6764;2.6096,.0002,-.0001;2.9738,.9299,-.4651;2.9737,-.8674,-.5729;2.9737,-.0621,1.0376; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192461765 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3792,-1.3585,.6707;.7931,.0001,-.0001;.3789,1.2605,.8407;-1.171,1.2476,.8268;.3786,.0982,-1.5121;-1.1713,.0921,-1.4935;-1.3642,-.0002,.0003;-1.1706,-1.34,.6673;.8142,-1.4061,1.6817;.8076,-2.19,.0887;.8076,1.173,1.8518;.8133,2.1598,.3758;-1.6179,1.1493,1.8284;-1.6121,2.1323,.3419;.8133,-.7538,-2.0587;.8068,1.0178,-1.9416;-1.6123,-.7702,-2.0175;-1.6185,1.0087,-1.9088;-1.6179,-2.158,.0814;-1.6112,-1.3627,1.6763;2.604,.0002,-.0001;2.9716,.929,-.4646;2.9715,-.8666,-.5723;2.9715,-.062,1.0366; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192382451 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3799,-1.3571,.67;.8034,.0001,-.0001;.3796,1.2592,.8399;-1.1706,1.2462,.8259;.3793,.0981,-1.5105;-1.1709,.092,-1.4919;-1.3721,-.0002,.0003;-1.1702,-1.3385,.6666;.8132,-1.4065,1.6817;.8066,-2.1902,.089;.8066,1.1733,1.8518;.8123,2.16,.3761;-1.6162,1.1492,1.8282;-1.6104,2.1321,.3419;.8123,-.7536,-2.059;.8059,1.0177,-1.9419;-1.6106,-.7701,-2.0173;-1.6167,1.0086,-1.9087;-1.6161,-2.1579,.0814;-1.6094,-1.3626,1.6761;2.5984,.0002,-.0001;2.9692,.9282,-.4642;2.969,-.8658,-.5718;2.969,-.062,1.0356; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192310715 26 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3807,-1.3557,.6693;.8137,.0001,-.0001;.3803,1.2579,.839;-1.1701,1.2448,.825;.3801,.098,-1.5089;-1.1704,.0919,-1.4902;-1.38,-.0002,.0003;-1.1698,-1.337,.6658;.8123,-1.4068,1.6817;.8057,-2.1904,.0893;.8056,1.1737,1.8518;.8113,2.1602,.3765;-1.6143,1.1491,1.8281;-1.6086,2.132,.3419;.8113,-.7534,-2.0594;.8049,1.0175,-1.9423;-1.6087,-.77,-2.0172;-1.6149,1.0084,-1.9085;-1.6143,-2.1577,.0815;-1.6076,-1.3625,1.6759;2.5927,.0002,-.0001;2.9665,.9273,-.4638;2.9664,-.8649,-.5712;2.9664,-.0619,1.0346; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192246933 27 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3815,-1.3542,.6686;.8237,.0001,-.0001;.3812,1.2565,.8381;-1.1697,1.2433,.824;.3809,.0979,-1.5072;-1.17,.0918,-1.4885;-1.3879,-.0002,.0003;-1.1693,-1.3354,.6651;.8113,-1.4072,1.6817;.8047,-2.1907,.0896;.8047,1.1741,1.8519;.8103,2.1604,.3768;-1.6124,1.1491,1.8279;-1.6067,2.1318,.3419;.8103,-.7532,-2.0597;.8039,1.0174,-1.9426;-1.6069,-.7699,-2.017;-1.613,1.0083,-1.9084;-1.6124,-2.1575,.0815;-1.6057,-1.3624,1.6757;2.587,.0002,-.0001;2.9637,.9265,-.4633;2.9635,-.8642,-.5707;2.9635,-.0619,1.0337; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192191582 28 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3824,-1.3527,.6678;.8337,.0001,-.0001;.382,1.2551,.8371;-1.1692,1.2419,.823;.3818,.0978,-1.5055;-1.1695,.0916,-1.4867;-1.3958,-.0002,.0003;-1.1688,-1.3338,.6643;.8103,-1.4076,1.6817;.8037,-2.1909,.0899;.8037,1.1744,1.8519;.8094,2.1606,.3771;-1.6104,1.149,1.8278;-1.6047,2.1316,.3419;.8093,-.753,-2.06;.803,1.0172,-1.9429;-1.6049,-.7698,-2.0169;-1.611,1.0082,-1.9083;-1.6104,-2.1574,.0815;-1.6038,-1.3623,1.6756;2.5811,.0002,-.0001;2.9606,.9257,-.4629;2.9605,-.8634,-.5702;2.9605,-.0618,1.0328; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192145131 29 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3834,-1.3511,.6671;.8434,.0001,-.0001;.383,1.2536,.8361;-1.1687,1.2403,.822;.3828,.0976,-1.5038;-1.169,.0915,-1.4849;-1.4038,-.0002,.0003;-1.1683,-1.3322,.6635;.8093,-1.408,1.6817;.8028,-2.1911,.0902;.8027,1.1748,1.8519;.8084,2.1607,.3775;-1.6083,1.149,1.8276;-1.6027,2.1314,.342;.8083,-.7528,-2.0603;.802,1.017,-1.9433;-1.6029,-.7697,-2.0167;-1.6089,1.0081,-1.9082;-1.6083,-2.1572,.0816;-1.6018,-1.3623,1.6754;2.5752,.0002,-.0001;2.9573,.9249,-.4625;2.9572,-.8627,-.5698;2.9572,-.0618,1.0319; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192108035 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= 210 210 210 210 210 MxSgAt= 24 MxSgA2= 24. 30 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3844,-1.3494,.6662;.853,.0001,-.0002;.384,1.2521,.8351;-1.1682,1.2388,.821;.3838,.0975,-1.5019;-1.1685,.0914,-1.483;-1.4117,-.0002,.0003;-1.1678,-1.3305,.6626;.8083,-1.4083,1.6817;.8018,-2.1912,.0906;.8018,1.1751,1.8519;.8074,2.1609,.3778;-1.6062,1.149,1.8275;-1.6006,2.1312,.3421;.8073,-.7526,-2.0606;.8011,1.0168,-1.9436;-1.6007,-.7695,-2.0166;-1.6067,1.0079,-1.9081;-1.6061,-2.1571,.0817;-1.5996,-1.3622,1.6752;2.5693,.0002,-.0001;2.9539,.9241,-.4621;2.9538,-.8619,-.5693;2.9537,-.0617,1.0311; 1 open 1 0 1 -351.362978370357 -351.397540750364 -0.034562380006 -351.425593551172 -0.028052800808 -351.437943372129 -0.012349820958 -351.439485301911 -0.001541929782 -351.440433325577 -0.000948023666 -351.440601891712 -0.000168566135 -351.440635896880 -0.000034005168 -351.440647040165 -0.000011143285 -351.440651068425 -0.000004028260 -351.440585468509 0.000065599916 -351.440585698192 -0.000000229683 -351.440585714182 -0.000000015990 -351.440585727517 -0.000000013335 -351.440585729429 -0.000000001912 -351.440585730090 -0.000000000661 -351.440585730282 -0.000000000192 -351.440585730348 -0.000000000066 -351.440585730363 -0.000000000016 -351.440585730368 -0.000000000005 -351.440585730369 -0.000000000001 -351.440585730 21 0.7827 3.470128942006e+02 -1.778929799592e+03 5.966336576288e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7827 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7090 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=894728839. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 34359738368 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 1.53D-14 1.33D-09 XBig12= 3.08D-01 3.69D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.33D-09 XBig12= 2.37D-02 3.79D-02. 69 vectors produced by pass 2 Test12= 1.53D-14 1.33D-09 XBig12= 8.36D-04 6.46D-03. 69 vectors produced by pass 3 Test12= 1.53D-14 1.33D-09 XBig12= 2.29D-05 1.01D-03. 69 vectors produced by pass 4 Test12= 1.53D-14 1.33D-09 XBig12= 3.15D-07 8.57D-05. 69 vectors produced by pass 5 Test12= 1.53D-14 1.33D-09 XBig12= 3.81D-09 9.94D-06. 69 vectors produced by pass 6 Test12= 1.53D-14 1.33D-09 XBig12= 2.73D-11 6.44D-07. 30 vectors produced by pass 7 Test12= 1.53D-14 1.33D-09 XBig12= 2.10D-13 7.82D-08. 6 vectors produced by pass 8 Test12= 1.53D-14 1.33D-09 XBig12= 2.06D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 519 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 126.225 0.003 96.869 -0.002 0.003 96.868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C H H H H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.09632 -0.00648 0.09645 -0.02933 0.09638 -0.02932 0.14379 -0.02933 -0.00051 -0.00052 -0.00052 -0.00051 0.00097 0.00096 -0.00051 -0.00052 0.00096 0.00097 0.00097 0.00096 0.28662 -0.00872 -0.00873 -0.00873 108.28361 -7.28474 108.42310 -32.97432 108.35366 -32.96219 161.64206 -32.96701 -2.29440 -2.32001 -2.31863 -2.29787 4.32020 4.27368 -2.29140 -2.32131 4.28464 4.31887 4.31990 4.27979 322.21923 -38.99314 -39.01151 -39.00365 38.63829 -2.59938 38.68806 -11.76606 38.66328 -11.76173 57.67791 -11.76345 -0.81870 -0.82784 -0.82735 -0.81994 1.54155 1.52496 -0.81763 -0.82830 1.52887 1.54108 1.54145 1.52714 114.97583 -13.91372 -13.92028 -13.91747 36.11953 -2.42993 36.16605 -10.99905 36.14289 -10.99500 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-1.195 -0.058 1.253 -1.117 -0.055 1.172 9 H 1 0.1172 -0.1175 0.9861 0.9582 -0.2477 -0.1434 0.2611 0.9617 0.0835 -0.0062 -3.0E-4 0.0066 -3.333 -0.172 3.505 -1.189 -0.061 1.251 -1.112 -0.057 1.169 10 H 1 0.1172 0.9125 -0.392 0.9583 -3.0E-4 0.2856 -0.2605 0.4091 0.8745 -0.0063 -3.0E-4 0.0066 -3.336 -0.172 3.508 -1.19 -0.061 1.252 -1.113 -0.057 1.17 11 H 1 0.1181 -0.0145 0.9929 0.9579 0.2653 -0.11 -0.2618 0.9641 0.0452 -0.0063 -3.0E-4 0.0066 -3.35 -0.164 3.514 -1.195 -0.059 1.254 -1.117 -0.055 1.172 12 H 1 0.0592 0.7932 -0.6061 0.9545 0.1327 0.267 -0.2922 0.5943 0.7492 -0.0044 -0.0016 0.006 -2.35 -0.845 3.195 -0.839 -0.302 1.14 -0.784 -0.282 1.066 13 H 1 0.0591 -0.2469 0.9672 0.9546 0.2973 0.0175 -0.2919 0.9223 0.2533 -0.0044 -0.0016 0.006 -2.358 -0.842 3.2 -0.841 -0.3 1.142 -0.787 -0.281 1.067 14 H 1 0.1178 0.8675 -0.4834 0.958 -0.2274 -0.1747 0.2614 0.4425 0.8578 -0.0063 -3.0E-4 0.0066 -3.349 -0.164 3.512 -1.195 -0.058 1.253 -1.117 -0.055 1.172 15 H 1 -0.1175 0.7954 0.5946 0.9583 0.2479 -0.1423 0.2606 -0.553 0.7914 -0.0062 -3.0E-4 0.0066 -3.334 -0.171 3.504 -1.19 -0.061 1.25 -1.112 -0.057 1.169 16 H 1 0.0588 0.9612 -0.2694 0.9546 -0.133 -0.2664 0.2919 0.2415 0.9255 -0.0044 -0.0016 0.006 -2.356 -0.842 3.198 -0.841 -0.301 1.141 -0.786 -0.281 1.067 17 H 1 -0.0597 0.9213 0.3843 0.9544 0.1654 -0.2484 0.2924 -0.352 0.8892 -0.0044 -0.0016 0.006 -2.351 -0.846 3.197 -0.839 -0.302 1.141 -0.784 -0.282 1.066 18 H 1 0.0599 0.1279 0.99 0.9546 -0.2974 -0.0193 0.2919 0.9462 -0.1399 -0.0044 -0.0016 0.006 -2.35 -0.846 3.196 -0.838 -0.302 1.14 -0.784 -0.282 1.066 19 H 1 -0.0592 0.7139 0.6977 0.9548 -0.1636 0.2484 0.2915 0.6808 -0.672 -0.0044 -0.0016 0.006 -2.357 -0.842 3.199 -0.841 -0.3 1.141 -0.786 -0.281 1.067 20 H 1 3.0E-4 0.8723 -0.489 2.0E-4 0.489 0.8723 1.0 -4.0E-4 -0.0 -0.4063 -0.4063 0.8126 -54.524 -54.523 109.047 -19.456 -19.455 38.911 -18.187 -18.187 36.374 21 C 13 2.0E-4 0.4473 0.8944 0.9649 -0.2349 0.1173 0.2625 0.863 -0.4317 -0.0536 -0.0063 0.0599 -28.596 -3.386 31.982 -10.204 -1.208 11.412 -9.539 -1.13 10.668 22 H 1 -2.0E-4 -0.5508 0.8346 0.9651 0.2186 0.1444 -0.262 0.8055 0.5315 -0.0536 -0.0064 0.0599 -28.594 -3.39 31.984 -10.203 -1.21 11.413 -9.538 -1.131 10.669 23 H 1 -2.23785334e-01 5.82336591e-05 -1.30287134e-05 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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 0.000067756 0.000002568 -0.000009604 -0.000010221 0.000120758 -0.000139003 -0.000082189 -0.000042763 -0.000014138 0.000067482 -0.000021437 -0.000012382 0.000033091 -0.000042642 0.000183780 0.000000896 0.000058733 -0.000096364 -0.000009946 -0.000005771 0.000031287 -0.000058651 -0.000050815 0.000029944 -0.000003612 -0.000013009 0.000010503 0.000004914 -0.000000608 0.000018749 -0.000019080 -0.000010191 -0.000005812 0.000008281 0.000015889 0.000000070 0.000011547 -0.000007765 0.000009127 -0.000002329 0.000006475 0.000008629 -0.000017807 0.000009558 0.000006125 0.000003678 0.000005872 -0.000017303 0.000010518 -0.000007170 0.000001084 -0.000011815 -0.000013672 -0.000010213 -0.000007518 0.000008187 0.000011184 -0.000001904 -0.000004429 0.000003686 0.000010610 -0.000030464 0.000000062 -0.000007365 0.000009256 -0.000005940 0.000013436 0.000005273 -0.000008582 0.000000228 0.000008168 0.000005111 0.000183780 0.000040010 (Enter /opt/g16/c02-avx2/g16/l716.exe) open 1 0 1 -351.440445659453 -351.440707677181 -0.000262017728 -351.440774639320 -0.000066962139 -351.440805825367 -0.000031186047 -351.440835148291 -0.000029322924 -351.440841849811 -0.000006701519 -351.440843096756 -0.000001246946 -351.440766744920 0.000076351837 -351.440766907285 -0.000000162365 -351.440766915124 -0.000000007839 -351.440766922327 -0.000000007203 -351.440766923112 -0.000000000785 -351.440766923421 -0.000000000309 -351.440766923477 -0.000000000056 -351.440766923486 -0.000000000009 -351.440766923488 -0.000000000002 -351.440766923492 -0.000000000004 -351.440766923 17 0.7772 3.470309434855e+02 -1.779036115776e+03 5.966869730389e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7772 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.440976116173 -351.441223418644 -0.000247302471 -351.441280909846 -0.000057491203 -351.441306771531 -0.000025861684 -351.441329196610 -0.000022425080 -351.441334383316 -0.000005186706 -351.441335444055 -0.000001060739 -351.441253110877 0.000082333178 -351.441253281333 -0.000000170455 -351.441253291933 -0.000000010601 -351.441253302043 -0.000000010110 -351.441253303717 -0.000000001674 -351.441253304218 -0.000000000500 -351.441253304320 -0.000000000102 -351.441253304338 -0.000000000018 -351.441253304343 -0.000000000005 -351.441253304343 0.000000000000 -351.441253304351 -0.000000000008 -351.441253304 18 0.7722 3.470484963996e+02 -1.779119241588e+03 5.967281166957e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7722 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.441722325523 -351.441954658639 -0.000232333116 -351.442003102786 -0.000048444147 -351.442023919971 -0.000020817184 -351.442040383934 -0.000016463963 -351.442044264296 -0.000003880362 -351.442045096940 -0.000000832644 -351.441960187217 0.000084909723 -351.441960379066 -0.000000191849 -351.441960390975 -0.000000011908 -351.441960402824 -0.000000011850 -351.441960405034 -0.000000002209 -351.441960405716 -0.000000000682 -351.441960405936 -0.000000000220 -351.441960405971 -0.000000000035 -351.441960405990 -0.000000000019 -351.441960405985 0.000000000006 -351.441960406 17 0.7679 3.470653079693e+02 -1.779170541258e+03 5.967527072108e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7679 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.442604918940 -351.442822499201 -0.000217580262 -351.442862844666 -0.000040345464 -351.442879481632 -0.000016636967 -351.442891305235 -0.000011823603 -351.442894127149 -0.000002821914 -351.442894795012 -0.000000667863 -351.442808253798 0.000086541214 -351.442808476895 -0.000000223097 -351.442808488897 -0.000000012002 -351.442808501142 -0.000000012245 -351.442808503347 -0.000000002205 -351.442808504171 -0.000000000824 -351.442808504456 -0.000000000285 -351.442808504507 -0.000000000051 -351.442808504507 0.000000000000 -351.442808504513 -0.000000000006 -351.442808505 17 0.7645 3.470812055895e+02 -1.779190350608e+03 5.967609559279e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7645 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.443555258497 -351.443757955494 -0.000202696998 -351.443791393962 -0.000033438468 -351.443804700504 -0.000013306542 -351.443813126623 -0.000008426119 -351.443815141260 -0.000002014636 -351.443815657388 -0.000000516128 -351.443727014325 0.000088643063 -351.443727273014 -0.000000258690 -351.443727284798 -0.000000011784 -351.443727295826 -0.000000011028 -351.443727297558 -0.000000001731 -351.443727298227 -0.000000000670 -351.443727298464 -0.000000000236 -351.443727298514 -0.000000000050 -351.443727298516 -0.000000000003 -351.443727298514 0.000000000002 -351.443727299 17 0.7620 3.470958916425e+02 -1.779168331978e+03 5.967478792071e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7620 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.444518425528 -351.444705556824 -0.000187131296 -351.444733329412 -0.000027772589 -351.444743988864 -0.000010659452 -351.444750034720 -0.000006045856 -351.444751461465 -0.000001426745 -351.444751869851 -0.000000408386 -351.444658452650 0.000093417201 -351.444658742579 -0.000000289929 -351.444658755597 -0.000000013018 -351.444658763690 -0.000000008093 -351.444658764802 -0.000000001113 -351.444658765061 -0.000000000259 -351.444658765139 -0.000000000078 -351.444658765163 -0.000000000024 -351.444658765169 -0.000000000006 -351.444658765170 -0.000000000000 -351.444658765 17 0.7601 3.471090930839e+02 -1.779093905702e+03 5.967083834728e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7601 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.445453798488 -351.445623740489 -0.000169942002 -351.445646868704 -0.000023128215 -351.445655406912 -0.000008538208 -351.445659789030 -0.000004382118 -351.445660773952 -0.000000984922 -351.445560346497 0.000100427454 -351.445560602648 -0.000000256151 -351.445560617617 -0.000000014969 -351.445560621447 -0.000000003829 -351.445560622554 -0.000000001107 -351.445560622767 -0.000000000213 -351.445560622830 -0.000000000063 -351.445560622844 -0.000000000015 -351.445560622855 -0.000000000011 -351.445560622849 0.000000000006 -351.445560623 16 0.7586 3.471204782171e+02 -1.778953997141e+03 5.966361809392e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7586 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.446333116611 -351.446482910929 -0.000149794319 -351.446501879450 -0.000018968520 -351.446508527232 -0.000006647782 -351.446511727751 -0.000003200518 -351.446406685572 0.000105042178 -351.446406949423 -0.000000263851 -351.446406992883 -0.000000043460 -351.446407009005 -0.000000016122 -351.446407020552 -0.000000011547 -351.446407022579 -0.000000002027 -351.446407022779 -0.000000000200 -351.446407022782 -0.000000000003 -351.446407022787 -0.000000000005 -351.446407023 14 0.7576 3.471296251235e+02 -1.778735849397e+03 5.965251959203e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7576 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.447139663855 -351.447265840716 -0.000126176860 -351.447280731044 -0.000014890329 -351.447285638657 -0.000004907613 -351.447287856394 -0.000002217737 -351.447185599946 0.000102256448 -351.447185970411 -0.000000370465 -351.447186018343 -0.000000047932 -351.447186032429 -0.000000014086 -351.447186041629 -0.000000009199 -351.447186043357 -0.000000001729 -351.447186043543 -0.000000000186 -351.447186043559 -0.000000000016 -351.447186043558 0.000000000001 -351.447186044 14 0.7568 3.471360399515e+02 -1.778430208298e+03 5.963711310339e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7568 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.447872085710 -351.447973582963 -0.000101497253 -351.447985056178 -0.000011473215 -351.447988460028 -0.000003403850 -351.447989994047 -0.000001534019 -351.447897573806 0.000092420241 -351.447897937649 -0.000000363844 -351.447897983018 -0.000000045369 -351.447897995452 -0.000000012434 -351.447898002843 -0.000000007391 -351.447898004227 -0.000000001383 -351.447898004349 -0.000000000122 -351.447898004361 -0.000000000013 -351.447898004363 -0.000000000002 -351.447898004 14 0.7563 3.471394303553e+02 -1.778036517171e+03 5.961738897774e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7563 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.448542822630 -351.448621659266 -0.000078836636 -351.448630535890 -0.000008876624 -351.448632816220 -0.000002280330 -351.448633928190 -0.000001111970 -351.448550148757 0.000083779433 -351.448550385354 -0.000000236597 -351.448550408674 -0.000000023320 -351.448550414794 -0.000000006120 -351.448550418454 -0.000000003660 -351.448550419285 -0.000000000830 -351.448550419352 -0.000000000067 -351.448550419355 -0.000000000003 -351.448550419356 -0.000000000001 -351.448550419 14 0.7559 3.471400613519e+02 -1.777567696030e+03 5.959397988166e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7559 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.449163897937 -351.449224088022 -0.000060190085 -351.449230939058 -0.000006851036 -351.449232414651 -0.000001475593 -351.449233165623 -0.000000750972 -351.449152093759 0.000081071864 -351.449152298001 -0.000000204242 -351.449152308722 -0.000000010721 -351.449152310969 -0.000000002247 -351.449152311947 -0.000000000977 -351.449152312259 -0.000000000312 -351.449152312320 -0.000000000061 -351.449152312328 -0.000000000008 -351.449152312 13 0.7556 3.471386596211e+02 -1.777043323468e+03 5.956784439170e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.449739846136 -351.449786111567 -0.000046265432 -351.449791442753 -0.000005331186 -351.449712328259 0.000079114494 -351.449712836200 -0.000000507940 -351.449712962892 -0.000000126692 -351.449713028869 -0.000000065978 -351.449713047455 -0.000000018585 -351.449713049444 -0.000000001989 -351.449713049787 -0.000000000343 -351.449713049851 -0.000000000063 -351.449713049861 -0.000000000011 -351.449713049860 0.000000000001 -351.449713050 13 0.7555 3.471359794810e+02 -1.776485309519e+03 5.954006491618e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.450275202346 -351.450311894691 -0.000036692345 -351.450316189227 -0.000004294536 -351.450239533224 0.000076656003 -351.450239968084 -0.000000434860 -351.450240067713 -0.000000099629 -351.450240118715 -0.000000051002 -351.450240132008 -0.000000013293 -351.450240133588 -0.000000001580 -351.450240133849 -0.000000000261 -351.450240133909 -0.000000000060 -351.450240133915 -0.000000000006 -351.450240133918 -0.000000000004 -351.450240134 13 0.7553 3.471327115283e+02 -1.775913773715e+03 5.951161706086e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7553 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.450777921146 -351.450807986207 -0.000030065061 -351.450811616005 -0.000003629798 -351.450738194106 0.000073421899 -351.450738583391 -0.000000389286 -351.450738663007 -0.000000079616 -351.450738704398 -0.000000041391 -351.450738714583 -0.000000010185 -351.450738715931 -0.000000001348 -351.450738716126 -0.000000000195 -351.450738716166 -0.000000000041 -351.450738716170 -0.000000000004 -351.450738716 12 0.7552 3.471293138835e+02 -1.775338785175e+03 5.948298518411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.451252828112 -351.451278287272 -0.000025459160 -351.451281396687 -0.000003109415 -351.451211807544 0.000069589143 -351.451212192002 -0.000000384458 -351.451212259260 -0.000000067258 -351.451212296276 -0.000000037016 -351.451212304733 -0.000000008457 -351.451212305954 -0.000000001221 -351.451212306124 -0.000000000170 -351.451212306164 -0.000000000040 -351.451212306164 -0.000000000000 -351.451212306 12 0.7551 3.471259663702e+02 -1.774765752459e+03 5.945443798219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.451701699449 -351.451723093682 -0.000021394233 -351.451725657791 -0.000002564109 -351.451661941453 0.000063716338 -351.451662337849 -0.000000396396 -351.451662402380 -0.000000064532 -351.451662439382 -0.000000037001 -351.451662448483 -0.000000009101 -351.451662449468 -0.000000000985 -351.451662449637 -0.000000000170 -351.451662449682 -0.000000000044 -351.451662449683 -0.000000000001 -351.451662450 12 0.7551 3.471226755377e+02 -1.774195577183e+03 5.942602367516e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.452122404439 -351.452140636589 -0.000018232150 -351.452142818830 -0.000002182241 -351.452088869957 0.000053948873 -351.452089350476 -0.000000480519 -351.452089414981 -0.000000064505 -351.452089449734 -0.000000034753 -351.452089458687 -0.000000008952 -351.452089459726 -0.000000001039 -351.452089459910 -0.000000000185 -351.452089459960 -0.000000000050 -351.452089459961 -0.000000000001 -351.452089459964 -0.000000000004 -351.452089460 13 0.7550 3.471194276825e+02 -1.773627305059e+03 5.939769654428e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.452520877351 -351.452536514675 -0.000015637324 -351.452538450060 -0.000001935385 -351.452492791525 0.000045658535 -351.452493115027 -0.000000323502 -351.452493157093 -0.000000042067 -351.452493181342 -0.000000024249 -351.452493186507 -0.000000005164 -351.452493187390 -0.000000000883 -351.452493187513 -0.000000000123 -351.452493187541 -0.000000000029 -351.452493187552 -0.000000000011 -351.452493188 12 0.7550 3.471162396544e+02 -1.773059448404e+03 5.936938524615e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.452903115960 -351.452916873655 -0.000013757695 -351.452918618877 -0.000001745222 -351.452874426235 0.000044192642 -351.452874706962 -0.000000280727 -351.452874736420 -0.000000029459 -351.452874755964 -0.000000019544 -351.452874758759 -0.000000002794 -351.452874759476 -0.000000000717 -351.452874759566 -0.000000000090 -351.452874759584 -0.000000000019 -351.452874759585 -0.000000000001 -351.452874760 12 0.7549 3.471131300554e+02 -1.772491437139e+03 5.934106920067e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.453268003470 -351.453280692932 -0.000012689462 -351.453282287181 -0.000001594249 -351.453237254172 0.000045033010 -351.453237521706 -0.000000267534 -351.453237551829 -0.000000030124 -351.453237571424 -0.000000019595 -351.453237574808 -0.000000003384 -351.453237575530 -0.000000000722 -351.453237575625 -0.000000000095 -351.453237575642 -0.000000000017 -351.453237575649 -0.000000000006 -351.453237576 12 0.7549 3.471102042695e+02 -1.771927427461e+03 5.931295020118e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.453614508602 -351.453626455381 -0.000011946779 -351.453627939859 -0.000001484477 -351.453583583408 0.000044356451 -351.453583874312 -0.000000290904 -351.453583908156 -0.000000033844 -351.453583929498 -0.000000021341 -351.453583933890 -0.000000004392 -351.453583934619 -0.000000000729 -351.453583934716 -0.000000000097 -351.453583934741 -0.000000000025 -351.453583934741 -0.000000000000 -351.453583935 12 0.7548 3.471075268540e+02 -1.771369885643e+03 5.928513313886e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.453943728750 -351.453954400061 -0.000010671312 -351.453955692734 -0.000001292672 -351.453912534515 0.000043158219 -351.453912839382 -0.000000304867 -351.453912867632 -0.000000028250 -351.453912887452 -0.000000019820 -351.453912890645 -0.000000003194 -351.453912891293 -0.000000000648 -351.453912891387 -0.000000000094 -351.453912891405 -0.000000000018 -351.453912891408 -0.000000000003 -351.453912891 12 0.7548 3.471050051734e+02 -1.770813400260e+03 5.925735657667e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.454257692522 -351.454267426173 -0.000009733651 -351.454268611673 -0.000001185500 -351.454223615538 0.000044996136 -351.454223907843 -0.000000292305 -351.454223929559 -0.000000021717 -351.454223947105 -0.000000017546 -351.454223949003 -0.000000001898 -351.454223949437 -0.000000000434 -351.454223949510 -0.000000000073 -351.454223949530 -0.000000000020 -351.454223949523 0.000000000006 -351.454223950 12 0.7547 3.471024399603e+02 -1.770255872783e+03 5.922954154187e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.454555774339 -351.454564716581 -0.000008942242 -351.454565827566 -0.000001110985 -351.454517529898 0.000048297668 -351.454517794500 -0.000000264602 -351.454517812809 -0.000000018310 -351.454517828176 -0.000000015367 -351.454517829672 -0.000000001496 -351.454517829999 -0.000000000327 -351.454517830059 -0.000000000060 -351.454517830068 -0.000000000010 -351.454517830076 -0.000000000007 -351.454517830 12 0.7547 3.470999227384e+02 -1.769700217348e+03 5.920182301418e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.454838006238 -351.454846053931 -0.000008047693 -351.454847069319 -0.000001015388 -351.454795113873 0.000051955446 -351.454795362934 -0.000000249061 -351.454795379837 -0.000000016903 -351.454795393521 -0.000000013684 -351.454795395035 -0.000000001514 -351.454795395342 -0.000000000307 -351.454795395397 -0.000000000054 -351.454795395410 -0.000000000013 -351.454795395410 -0.000000000000 -351.454795395 12 0.7547 3.470975206956e+02 -1.769145946043e+03 5.917416867971e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.455103713529 -351.455110961302 -0.000007247773 -351.455057056344 0.000053904958 -351.455057380563 -0.000000324219 -351.455057432819 -0.000000052256 -351.455057461027 -0.000000028208 -351.455057465497 -0.000000004471 -351.455057466071 -0.000000000574 -351.455057466159 -0.000000000088 -351.455057466178 -0.000000000019 -351.455057466188 -0.000000000010 -351.455057466181 0.000000000007 -351.455057466 12 0.7546 3.470952013850e+02 -1.768593924762e+03 5.914662665809e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.455353646416 -351.455360080146 -0.000006433730 -351.455304088749 0.000055991397 -351.455304406561 -0.000000317812 -351.455304455596 -0.000000049035 -351.455304482401 -0.000000026804 -351.455304486466 -0.000000004065 -351.455304487022 -0.000000000556 -351.455304487104 -0.000000000082 -351.455304487120 -0.000000000016 -351.455304487123 -0.000000000003 -351.455304487 11 0.7546 3.470929425311e+02 -1.768042952193e+03 5.911914115848e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.455588677677 -351.455594427361 -0.000005749684 -351.455536181067 0.000058246294 -351.455536478397 -0.000000297330 -351.455536518256 -0.000000039859 -351.455536541503 -0.000000023247 -351.455536544111 -0.000000002608 -351.455536544531 -0.000000000420 -351.455536544592 -0.000000000061 -351.455536544611 -0.000000000018 -351.455536544611 -0.000000000001 -351.455536545 11 0.7546 3.470906930456e+02 -1.767492936447e+03 5.909171192928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.455810567199 -351.455815613430 -0.000005046231 -351.455753270453 0.000062342977 -351.455753585837 -0.000000315384 -351.455753616700 -0.000000030863 -351.455753638221 -0.000000021521 -351.455753639698 -0.000000001477 -351.455753639984 -0.000000000285 -351.455753640026 -0.000000000042 -351.455753640031 -0.000000000005 -351.455753640040 -0.000000000010 -351.455753640 11 0.7546 3.470885429076e+02 -1.766943029319e+03 5.906429503797e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.384164276825 -351.362728239136 0.021436037689 -351.432002702019 -0.069274462883 -351.437198197762 -0.005195495743 -351.438734511641 -0.001536313880 -351.439868948458 -0.001134436817 -351.440543286160 -0.000674337702 -351.440838024396 -0.000294738236 -351.440852430152 -0.000014405757 -351.440854725014 -0.000002294862 -351.440793867291 0.000060857723 -351.440794120883 -0.000000253593 -351.440794138559 -0.000000017676 -351.440794146361 -0.000000007801 -351.440794149688 -0.000000003328 -351.440794151373 -0.000000001685 -351.440794152317 -0.000000000943 -351.440794152467 -0.000000000151 -351.440794152476 -0.000000000009 -351.440794152474 0.000000000002 -351.440794152 20 0.7879 3.469948573666e+02 -1.778824608588e+03 5.965805467213e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7879 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.441069479958 -351.441348409283 -0.000278929326 -351.441429800777 -0.000081391494 -351.441468723239 -0.000038922462 -351.441511689167 -0.000042965928 -351.441522022485 -0.000010333318 -351.441523929834 -0.000001907349 -351.441470440387 0.000053489448 -351.441470696290 -0.000000255904 -351.441470712202 -0.000000015911 -351.441470722990 -0.000000010788 -351.441470724950 -0.000000001960 -351.441470725404 -0.000000000454 -351.441470725503 -0.000000000099 -351.441470725519 -0.000000000017 -351.441470725519 0.000000000000 -351.441470725526 -0.000000000008 -351.441470726 17 0.7921 3.469768464954e+02 -1.778704542344e+03 5.965201593363e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7921 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.442250967841 -351.442538645051 -0.000287677210 -351.442626152394 -0.000087507344 -351.442668141418 -0.000041989024 -351.442715603481 -0.000047462063 -351.442726582035 -0.000010978555 -351.442728643437 -0.000002061402 -351.442680759742 0.000047883695 -351.442680976416 -0.000000216673 -351.442680985726 -0.000000009310 -351.442680995706 -0.000000009980 -351.442680996490 -0.000000000784 -351.442680996677 -0.000000000187 -351.442680996706 -0.000000000029 -351.442680996712 -0.000000000006 -351.442680996711 0.000000000001 -351.442680996721 -0.000000000011 -351.442680996721 0.000000000000 -351.442680997 18 0.7945 3.469593353407e+02 -1.778578980441e+03 5.964575711862e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7945 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.444022815674 -351.444314305595 -0.000291489920 -351.444404611900 -0.000090306306 -351.444447364283 -0.000042752383 -351.444496026763 -0.000048662481 -351.444507053135 -0.000011026372 -351.444509238687 -0.000002185552 -351.444465066510 0.000044172177 -351.444465278173 -0.000000211663 -351.444465290204 -0.000000012031 -351.444465303637 -0.000000013433 -351.444465305661 -0.000000002024 -351.444465306323 -0.000000000662 -351.444465306553 -0.000000000230 -351.444465306611 -0.000000000058 -351.444465306630 -0.000000000019 -351.444465306642 -0.000000000012 -351.444465306647 -0.000000000005 -351.444465307 18 0.7944 3.469425875953e+02 -1.778455928662e+03 5.963972945075e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7944 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.446392503502 -351.446682751729 -0.000290248227 -351.446772066131 -0.000089314401 -351.446813282220 -0.000041216090 -351.446859715872 -0.000046433651 -351.446870256627 -0.000010540755 -351.446872545567 -0.000002288940 -351.446829770530 0.000042775037 -351.446829996422 -0.000000225892 -351.446830014364 -0.000000017943 -351.446830031608 -0.000000017244 -351.446830035863 -0.000000004255 -351.446830037364 -0.000000001500 -351.446830037878 -0.000000000514 -351.446830038010 -0.000000000132 -351.446830038059 -0.000000000048 -351.446830038078 -0.000000000019 -351.446830038085 -0.000000000007 -351.446830038 18 0.7919 3.469268391763e+02 -1.778338831260e+03 5.963414106004e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7919 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.449332742512 -351.449616734100 -0.000283991589 -351.449701583366 -0.000084849266 -351.449739263250 -0.000037679885 -351.449780667247 -0.000041403997 -351.449790219303 -0.000009552056 -351.449792621492 -0.000002402189 -351.449749060537 0.000043560955 -351.449749288455 -0.000000227918 -351.449749310072 -0.000000021617 -351.449749326968 -0.000000016896 -351.449749332667 -0.000000005699 -351.449749334851 -0.000000002184 -351.449749335685 -0.000000000835 -351.449749335908 -0.000000000223 -351.449749335981 -0.000000000073 -351.449749336010 -0.000000000028 -351.449749336005 0.000000000005 -351.449749336 18 0.7875 3.469122123018e+02 -1.778230192808e+03 5.962912936724e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7875 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.452788541103 -351.453062567245 -0.000274026142 -351.453140643065 -0.000078075819 -351.453173580057 -0.000032936993 -351.453208590660 -0.000035010603 -351.453216898305 -0.000008307645 -351.453219273227 -0.000002374922 -351.453173504885 0.000045768342 -351.453173718424 -0.000000213539 -351.453173740520 -0.000000022096 -351.453173755096 -0.000000014576 -351.453173760850 -0.000000005754 -351.453173763042 -0.000000002192 -351.453173763896 -0.000000000854 -351.453173764149 -0.000000000253 -351.453173764220 -0.000000000072 -351.453173764237 -0.000000000017 -351.453173764244 -0.000000000007 -351.453173764 18 0.7821 3.468987497223e+02 -1.778131761473e+03 5.962477290622e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7821 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.456692173319 -351.456954098266 -0.000261924947 -351.457024225865 -0.000070127599 -351.457052125805 -0.000027899940 -351.457080449318 -0.000028323513 -351.457087354611 -0.000006905293 -351.457089512913 -0.000002158302 -351.457039443333 0.000050069580 -351.457039646893 -0.000000203561 -351.457039667374 -0.000000020480 -351.457039680551 -0.000000013177 -351.457039685436 -0.000000004886 -351.457039687357 -0.000000001921 -351.457039688088 -0.000000000731 -351.457039688322 -0.000000000234 -351.457039688383 -0.000000000061 -351.457039688396 -0.000000000013 -351.457039688406 -0.000000000011 -351.457039688 18 0.7765 3.468864102794e+02 -1.778044414874e+03 5.962109269407e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7765 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.460969408398 -351.461217617733 -0.000248209334 -351.461279119834 -0.000061502101 -351.461302121345 -0.000023001512 -351.461324115779 -0.000021994434 -351.461329566678 -0.000005450899 -351.461331358423 -0.000001791745 -351.461277184213 0.000054174210 -351.461277375496 -0.000000191283 -351.461277393300 -0.000000017804 -351.461277405921 -0.000000012621 -351.461277410291 -0.000000004370 -351.461277412324 -0.000000002032 -351.461277413115 -0.000000000791 -351.461277413338 -0.000000000223 -351.461277413385 -0.000000000047 -351.461277413399 -0.000000000013 -351.461277413400 -0.000000000001 -351.461277413 18 0.7715 3.468750722779e+02 -1.777968455273e+03 5.961807165803e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7715 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.465545212413 -351.465778808399 -0.000233595987 -351.465831967539 -0.000053159139 -351.465850700439 -0.000018732901 -351.465867455996 -0.000016755557 -351.465871586188 -0.000004130192 -351.465872939613 -0.000001353425 -351.465817479925 0.000055459688 -351.465817656025 -0.000000176101 -351.465817668262 -0.000000012237 -351.465817680014 -0.000000011752 -351.465817682872 -0.000000002859 -351.465817684464 -0.000000001591 -351.465817685137 -0.000000000674 -351.465817685314 -0.000000000177 -351.465817685344 -0.000000000030 -351.465817685347 -0.000000000002 -351.465817685351 -0.000000000005 -351.465817685 18 0.7672 3.468645919436e+02 -1.777904116710e+03 5.961568456304e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7672 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.470356703557 -351.470576870656 -0.000220167100 -351.470623087152 -0.000046216496 -351.470638449679 -0.000015362527 -351.470651363300 -0.000012913621 -351.470654529480 -0.000003166181 -351.470655552003 -0.000001022523 -351.470597014719 0.000058537285 -351.470597209385 -0.000000194666 -351.470597219291 -0.000000009906 -351.470597230170 -0.000000010879 -351.470597231390 -0.000000001220 -351.470597231846 -0.000000000456 -351.470597232009 -0.000000000163 -351.470597232079 -0.000000000070 -351.470597232099 -0.000000000020 -351.470597232104 -0.000000000005 -351.470597232 17 0.7639 3.468548519096e+02 -1.777851579860e+03 5.961390566759e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7639 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.475350155415 -351.475558119734 -0.000207964319 -351.475598400781 -0.000040281047 -351.475610920949 -0.000012520168 -351.475620746545 -0.000009825596 -351.475623081260 -0.000002334715 -351.475623783440 -0.000000702180 -351.475558818447 0.000064964993 -351.475559061027 -0.000000242580 -351.475559074458 -0.000000013431 -351.475559084684 -0.000000010226 -351.475559085856 -0.000000001172 -351.475559086104 -0.000000000248 -351.475559086140 -0.000000000036 -351.475559086143 -0.000000000003 -351.475559086141 0.000000000002 -351.475559086145 -0.000000000003 -351.475559086 17 0.7613 3.468457351111e+02 -1.777811021042e+03 5.961271948992e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7613 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.480473407007 -351.480669362722 -0.000195955716 -351.480704236696 -0.000034873974 -351.480714285368 -0.000010048673 -351.480721580962 -0.000007295593 -351.480723217858 -0.000001636897 -351.480649867767 0.000073350091 -351.480650180623 -0.000000312856 -351.480650210359 -0.000000029737 -351.480650223056 -0.000000012696 -351.480650228457 -0.000000005401 -351.480650230696 -0.000000002238 -351.480650231580 -0.000000000884 -351.480650231845 -0.000000000265 -351.480650231876 -0.000000000031 -351.480650231872 0.000000000004 -351.480650231875 -0.000000000003 -351.480650232 17 0.7595 3.468371447951e+02 -1.777783081118e+03 5.961214009661e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7595 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.485674712688 -351.485859234143 -0.000184521455 -351.485889426613 -0.000030192470 -351.485897474923 -0.000008048310 -351.485902866911 -0.000005391988 -351.485903992244 -0.000001125333 -351.485825180952 0.000078811292 -351.485825476875 -0.000000295923 -351.485825505226 -0.000000028350 -351.485825515658 -0.000000010432 -351.485825521179 -0.000000005521 -351.485825523631 -0.000000002452 -351.485825524529 -0.000000000898 -351.485825524714 -0.000000000185 -351.485825524730 -0.000000000016 -351.485825524738 -0.000000000007 -351.485825524734 0.000000000003 -351.485825525 17 0.7582 3.468290823849e+02 -1.777768551926e+03 5.961218746561e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7582 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.490914929423 -351.491089296570 -0.000174367147 -351.491115654283 -0.000026357713 -351.491122167226 -0.000006512944 -351.491126187584 -0.000004020358 -351.491126959603 -0.000000772019 -351.491051097558 0.000075862046 -351.491051334390 -0.000000236832 -351.491051360166 -0.000000025776 -351.491051369044 -0.000000008878 -351.491051375332 -0.000000006288 -351.491051378156 -0.000000002824 -351.491051378826 -0.000000000670 -351.491051378911 -0.000000000084 -351.491051378915 -0.000000000004 -351.491051378915 -0.000000000000 -351.491051378920 -0.000000000004 -351.491051379 17 0.7573 3.468215945889e+02 -1.777767604329e+03 5.961285456293e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7573 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.496170217337 -351.496335617824 -0.000165400487 -351.496358903123 -0.000023285299 -351.496364230173 -0.000005327050 -351.496367286900 -0.000003056727 -351.496367818792 -0.000000531893 -351.496300091204 0.000067727588 -351.496300266613 -0.000000175408 -351.496300287101 -0.000000020488 -351.496300293707 -0.000000006606 -351.496300298961 -0.000000005254 -351.496300301020 -0.000000002059 -351.496300301336 -0.000000000317 -351.496300301385 -0.000000000048 -351.496300301390 -0.000000000006 -351.496300301 15 0.7566 3.468146429419e+02 -1.777780200179e+03 5.961413689071e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7566 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.501420116688 -351.501577470756 -0.000157354068 -351.501598202423 -0.000020731667 -351.501602545597 -0.000004343174 -351.501604883147 -0.000002337550 -351.501605248737 -0.000000365590 -351.501544845496 0.000060403241 -351.501545025713 -0.000000180217 -351.501545043679 -0.000000017967 -351.501545048906 -0.000000005227 -351.501545052316 -0.000000003410 -351.501545053423 -0.000000001107 -351.501545053748 -0.000000000326 -351.501545053796 -0.000000000048 -351.501545053794 0.000000000002 -351.501545054 15 0.7562 3.468081741671e+02 -1.777807025896e+03 5.961607091616e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7562 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.506641805558 -351.506791913838 -0.000150108280 -351.506810531376 -0.000018617538 -351.506814107320 -0.000003575944 -351.506815960748 -0.000001853428 -351.506816223016 -0.000000262268 -351.506760157293 0.000056065723 -351.506760380699 -0.000000223407 -351.506760397973 -0.000000017274 -351.506760402578 -0.000000004604 -351.506760404742 -0.000000002164 -351.506760405400 -0.000000000658 -351.506760405669 -0.000000000269 -351.506760405718 -0.000000000049 -351.506760405716 0.000000000002 -351.506760406 15 0.7559 3.468022440091e+02 -1.777849014970e+03 5.961869795100e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7559 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.511814703142 -351.511958176249 -0.000143473108 -351.511974992031 -0.000016815782 -351.511978006321 -0.000003014289 -351.511979491446 -0.000001485125 -351.511925103143 0.000054388303 -351.511925351403 -0.000000248260 -351.511925377780 -0.000000026378 -351.511925387629 -0.000000009849 -351.511925392669 -0.000000005040 -351.511925394577 -0.000000001907 -351.511925394945 -0.000000000369 -351.511925394981 -0.000000000036 -351.511925394981 -0.000000000000 -351.511925394985 -0.000000000004 -351.511925395 15 0.7557 3.467969454192e+02 -1.777906646684e+03 5.962203285737e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.516920263172 -351.517057547762 -0.000137284591 -351.517072850177 -0.000015302415 -351.517075420924 -0.000002570746 -351.517076633757 -0.000001212833 -351.517022994936 0.000053638822 -351.517023257738 -0.000000262803 -351.517023276872 -0.000000019133 -351.517023282692 -0.000000005820 -351.517023285205 -0.000000002513 -351.517023286103 -0.000000000898 -351.517023286355 -0.000000000252 -351.517023286383 -0.000000000029 -351.517023286382 0.000000000001 -351.517023286 14 0.7555 3.467923364667e+02 -1.777980261210e+03 5.962608785182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.521942208758 -351.522073794715 -0.000131585957 -351.522087796689 -0.000014001974 -351.522089982577 -0.000002185889 -351.522090962376 -0.000000979799 -351.522038730658 0.000052231719 -351.522039033943 -0.000000303286 -351.522039049836 -0.000000015893 -351.522039053770 -0.000000003934 -351.522039054927 -0.000000001157 -351.522039055243 -0.000000000315 -351.522039055342 -0.000000000099 -351.522039055359 -0.000000000018 -351.522039055357 0.000000000002 -351.522039055 14 0.7554 3.467884077871e+02 -1.778070224976e+03 5.963088457795e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.526864535109 -351.526990814511 -0.000126279402 -351.527003625072 -0.000012810562 -351.527005526288 -0.000001901216 -351.527006345597 -0.000000819309 -351.526954836483 0.000051509114 -351.526955051380 -0.000000214897 -351.526955063874 -0.000000012493 -351.526955067706 -0.000000003832 -351.526955068429 -0.000000000723 -351.526955068609 -0.000000000180 -351.526955068636 -0.000000000027 -351.526955068639 -0.000000000003 -351.526955069 13 0.7553 3.467851335378e+02 -1.778177582653e+03 5.963648129044e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7553 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.531671871429 -351.531793527265 -0.000121655836 -351.531805407670 -0.000011880406 -351.531807134746 -0.000001727076 -351.531807837552 -0.000000702805 -351.531753107346 0.000054730205 -351.531753557726 -0.000000450380 -351.531753586322 -0.000000028596 -351.531753596568 -0.000000010246 -351.531753598302 -0.000000001734 -351.531753598655 -0.000000000353 -351.531753598703 -0.000000000047 -351.531753598716 -0.000000000013 -351.531753598712 0.000000000004 -351.531753599 14 0.7553 3.467825794506e+02 -1.778303945295e+03 5.964295705102e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7553 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.536350252101 -351.536468141796 -0.000117889695 -351.536479242030 -0.000011100234 -351.536480829514 -0.000001587484 -351.536481443066 -0.000000613552 -351.536422947520 0.000058495546 -351.536423586194 -0.000000638674 -351.536423625150 -0.000000038956 -351.536423639454 -0.000000014304 -351.536423641778 -0.000000002324 -351.536423642198 -0.000000000421 -351.536423642261 -0.000000000062 -351.536423642272 -0.000000000011 -351.536423642271 0.000000000001 -351.536423642 14 0.7552 3.467808349385e+02 -1.778449929705e+03 5.965033896486e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.540891773993 -351.541005564776 -0.000113790784 -351.541015779019 -0.000010214242 -351.541017195428 -0.000001416409 -351.541017714794 -0.000000519366 -351.540960411803 0.000057302991 -351.540960627719 -0.000000215917 -351.540960638477 -0.000000010758 -351.540960646372 -0.000000007895 -351.540960647206 -0.000000000834 -351.540960647406 -0.000000000200 -351.540960647447 -0.000000000041 -351.540960647450 -0.000000000003 -351.540960647 13 0.7551 3.467799291613e+02 -1.778615000134e+03 5.965859798902e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.545282761378 -351.545392161932 -0.000109400554 -351.545401365979 -0.000009204047 -351.545402639948 -0.000001273969 -351.545403080906 -0.000000440959 -351.545358471300 0.000044609606 -351.545358718532 -0.000000247231 -351.545358738248 -0.000000019717 -351.545358747123 -0.000000008874 -351.545358749125 -0.000000002002 -351.545358749458 -0.000000000333 -351.545358749531 -0.000000000074 -351.545358749542 -0.000000000011 -351.545358749548 -0.000000000006 -351.545358750 14 0.7551 3.467798703589e+02 -1.778799114475e+03 5.966773059870e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.549514400496 -351.549620243622 -0.000105843126 -351.549628673535 -0.000008429912 -351.549629852132 -0.000001178598 -351.549630230362 -0.000000378230 -351.549606044925 0.000024185437 -351.549606533675 -0.000000488751 -351.549606573938 -0.000000040263 -351.549606585940 -0.000000012001 -351.549606588740 -0.000000002800 -351.549606589190 -0.000000000450 -351.549606589295 -0.000000000105 -351.549606589312 -0.000000000017 -351.549606589312 0.000000000000 -351.549606589 14 0.7550 3.467806986975e+02 -1.779003802734e+03 5.967781440637e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.553586038389 -351.553689195595 -0.000103157206 -351.553697134000 -0.000007938405 -351.553698265213 -0.000001131213 -351.553698610559 -0.000000345346 -351.553690721462 0.000007889097 -351.553691148554 -0.000000427092 -351.553691175793 -0.000000027239 -351.553691186682 -0.000000010889 -351.553691188398 -0.000000001716 -351.553691188702 -0.000000000304 -351.553691188768 -0.000000000066 -351.553691188774 -0.000000000006 -351.553691188775 -0.000000000001 -351.553691189 14 0.7550 3.467824748065e+02 -1.779230963382e+03 5.968894315621e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.557493560545 -351.557594545281 -0.000100984735 -351.557602160964 -0.000007615683 -351.557603301955 -0.000001140991 -351.557603635776 -0.000000333821 -351.557601659772 0.000001976004 -351.557601945087 -0.000000285315 -351.557601957622 -0.000000012535 -351.557601965635 -0.000000008013 -351.557601966288 -0.000000000652 -351.557601966416 -0.000000000129 -351.557601966436 -0.000000000019 -351.557601966437 -0.000000000001 -351.557601966 13 0.7549 3.467852700814e+02 -1.779482057789e+03 5.970118618172e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.561230377862 -351.561329451983 -0.000099074121 -351.561336809387 -0.000007357404 -351.561337996298 -0.000001186912 -351.561338311520 -0.000000315221 -351.561330063279 0.000008248241 -351.561330357454 -0.000000294175 -351.561330372595 -0.000000015140 -351.561330379322 -0.000000006727 -351.561330380164 -0.000000000843 -351.561330380329 -0.000000000164 -351.561330380365 -0.000000000037 -351.561330380369 -0.000000000003 -351.561330380 13 0.7549 3.467891721078e+02 -1.779758459057e+03 5.971460733997e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359634216 LenY= 34359589675 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. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /opt/g16/c02-avx2/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 100.048 -0.000 98.729 0.001 -0.000 98.727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C H H H H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.07817 0.02481 0.07818 -0.03311 0.07815 -0.03315 0.22630 -0.03312 0.00062 0.00058 0.00058 0.00062 0.00404 0.00395 0.00062 0.00058 0.00395 0.00404 0.00404 0.00394 0.00115 -0.00000 -0.00000 -0.00000 87.87525 27.88720 87.88382 -37.22421 87.86095 -37.26673 254.39904 -37.23403 2.79010 2.60093 2.60579 2.78815 18.04900 17.63389 2.78279 2.60462 17.64330 18.03705 18.05203 17.62810 1.28802 -0.01672 -0.01656 -0.01708 31.35608 9.95084 31.35913 -13.28252 31.35097 -13.29769 90.77590 -13.28603 0.99558 0.92808 0.92981 0.99488 6.44033 6.29221 0.99297 0.92939 6.29557 6.43607 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