Gaussian 16 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 (5D, 7F) def2SVP 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6505,-.05,.0492;2.3726,-1.2194,-.5689;3.2344,-.0398,-.1367;2.5736,.0857,1.232;2.3367,1.0022,-.7913;2.2444,-1.3808,-1.644;2.4345,-2.1374,.0238;2.6505,-.7707,1.9092;2.6227,1.0614,1.7259;2.2071,.9443,-1.8767;2.3766,2.0209,-.3927;-.5633,-.0464,.2276;-.9738,1.3667,.5961;-1.0924,-.2082,-1.1967;-1.2173,-1.0041,1.005;-2.4618,1.2603,.0683;-.9292,1.5672,1.6756;-.3986,2.1442,.066;-2.5376,-.1034,-.7024;-.8447,-1.1782,-1.6523;-.7817,.6029,-1.8728;-2.5261,-1.3102,.2829;-1.1847,-.9617,2.0987;-3.186,1.3009,.8965;-2.6999,2.0876,-.6175;-3.3387,-.1275,-1.4582;-2.5818,-2.2666,-.2707;-3.363,-1.3061,.9999; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9594544.1.houk_pod_smp.q/Gau-8941.inp" -scrdir="/work/9594544.1.houk_pod_smp.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 H-TS-propellane-ABO-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.30106 -10.30030 -10.29766 -10.29561 -10.29503 -10.28584 -10.28060 -1.07164 -0.97787 -0.83104 -0.80204 -0.78975 -0.78887 -0.77754 -0.68633 -0.65420 -0.63362 -0.62636 -0.59862 -0.56520 -0.56428 -0.56376 -0.53722 -0.53607 -0.48749 -0.46092 -0.45075 -0.44974 -0.44845 -0.44431 -0.42495 -0.41897 -0.41584 -0.40846 -0.40495 -0.40244 -0.38335 -0.35164 -0.25753 0.01883 0.12900 0.13587 0.15381 0.16393 0.16757 0.17766 0.18448 0.19362 0.20036 0.20728 0.21179 0.21687 0.22664 0.23689 0.24023 0.24735 0.25101 0.25617 0.26208 0.27829 0.28455 0.28971 0.29496 0.30370 0.31273 0.31847 0.34406 0.35116 0.37527 0.39554 0.43569 0.47509 0.49191 0.49581 0.50900 0.51762 0.52911 0.54219 0.56449 0.60026 0.60656 0.61323 0.62731 0.63895 0.64191 0.66165 0.67265 0.67940 0.68447 0.69504 0.70313 0.70857 0.71792 0.72148 0.72287 0.72747 0.73421 0.73708 0.74753 0.75242 0.75711 0.76053 0.76758 0.77287 0.77585 0.77744 0.78470 0.79491 0.79622 0.80584 0.80639 0.81416 0.82220 0.82806 0.83918 0.84428 0.85053 0.87052 0.91409 0.93126 0.95000 0.97012 0.97494 1.00232 1.03690 1.04735 1.08740 1.12429 1.17389 1.18357 1.23894 1.28263 1.29081 1.29401 1.32732 1.36008 1.39140 1.41771 1.44868 1.45670 1.48503 1.51847 1.56381 1.57002 1.57447 1.60112 1.62033 1.62756 1.63606 1.64667 1.66726 1.67917 1.70702 1.72041 1.73094 1.74666 1.76079 1.77383 1.79364 1.80757 1.83091 1.84147 1.85836 1.87131 1.89487 1.89733 1.90543 1.91932 1.92076 1.92417 1.94668 1.95049 1.96219 1.97001 1.98056 1.99340 2.00382 2.00949 2.02194 2.04502 2.05106 2.06455 2.06786 2.06892 2.08911 2.10028 2.11470 2.12790 2.13293 2.15563 2.19411 2.21749 2.23874 2.27142 2.27484 2.29987 2.30918 2.31465 2.33910 2.36512 2.37198 2.39138 2.42397 2.44151 2.44532 2.45989 2.47617 2.50377 2.53455 2.57063 2.57743 2.61506 2.63954 2.67218 2.67624 2.68074 2.69184 2.70620 2.71655 2.75929 2.77973 2.79140 2.81647 2.87425 2.89878 2.90304 2.92629 2.93984 2.95443 2.96929 2.98014 2.98348 3.00842 3.02621 3.04222 3.08570 3.10045 3.12018 3.14432 3.14753 3.16071 3.18511 3.20896 -10.33592 -10.32487 -10.32267 -10.32002 -10.31971 -10.30407 -10.30111 -10.29927 -10.29606 -10.29572 -10.28564 -10.27352 -1.07379 -0.97906 -0.82880 -0.80171 -0.79073 -0.78999 -0.77695 -0.68282 -0.65516 -0.63325 -0.63097 -0.59439 -0.56495 -0.56470 -0.56361 -0.54711 -0.53275 -0.48689 -0.46116 -0.45053 -0.45019 -0.44758 -0.44298 -0.42535 -0.41914 -0.41431 -0.40978 -0.40650 -0.40197 -0.38507 -0.36769 -0.23752 0.02334 0.12703 0.12942 0.15103 0.16387 0.16701 0.17789 0.18432 0.19361 0.20018 0.20456 0.21239 0.21673 0.22719 0.23639 0.23906 0.24593 0.24996 0.25557 0.26105 0.27702 0.28416 0.28891 0.29352 0.30174 0.31145 0.31878 0.34309 0.35178 0.37604 0.39306 0.43653 0.47632 0.49225 0.49597 0.50975 0.51888 0.52946 0.54319 0.56957 0.59970 0.60232 0.61430 0.62384 0.63837 0.64088 0.66122 0.67275 0.68007 0.68546 0.69435 0.70383 0.70899 0.71721 0.72036 0.72232 0.72740 0.73514 0.73696 0.74706 0.75441 0.75713 0.76002 0.76863 0.77366 0.77709 0.77795 0.78501 0.79491 0.79632 0.80598 0.80707 0.81512 0.82110 0.82931 0.83940 0.84553 0.85124 0.86886 0.91341 0.93058 0.95019 0.96990 0.97411 0.99751 1.03200 1.04512 1.08783 1.12520 1.17383 1.18307 1.23838 1.28213 1.29071 1.29368 1.32662 1.35765 1.39164 1.41748 1.45044 1.45588 1.48602 1.51838 1.56347 1.56898 1.57359 1.60164 1.62046 1.62660 1.63465 1.64666 1.66680 1.68053 1.70685 1.71979 1.72964 1.74569 1.75769 1.77494 1.79324 1.80667 1.83241 1.84043 1.85840 1.87333 1.89522 1.89896 1.90500 1.91881 1.92050 1.92328 1.94717 1.95081 1.96310 1.96880 1.97895 1.99262 2.00852 2.00956 2.02346 2.04350 2.04906 2.06242 2.06731 2.06913 2.08943 2.10217 2.11451 2.12645 2.13178 2.15574 2.19788 2.21867 2.24490 2.26898 2.27397 2.30180 2.30866 2.31423 2.34067 2.36323 2.37477 2.39014 2.42309 2.44083 2.44436 2.46072 2.47684 2.50229 2.53229 2.56901 2.57585 2.61586 2.63893 2.67082 2.67529 2.68134 2.69042 2.70368 2.71621 2.76253 2.77763 2.79043 2.81726 2.87472 2.89744 2.90183 2.92567 2.93858 2.95409 2.96779 2.97982 2.98281 3.00907 3.02570 3.04055 3.08598 3.09990 3.12075 3.14372 3.14703 3.16011 3.18490 3.21332 -0.8683 0.6128 -0.1148 1.0689 -81.0004 -72.5269 -70.9060 -0.2150 0.6978 0.5401 -6.1893 2.2842 3.9051 -0.2150 0.6978 0.5401 -52.3222 2.5968 1.1981 6.2090 -0.5348 6.6459 3.0981 0.6619 -2.3485 -0.2355 -2378.0238 -505.1525 -381.8997 2.6395 16.4867 -1.1452 3.4184 -3.7331 0.6546 -430.8333 -407.7179 -146.8631 -1.3611 7.0784 -2.1700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2332,-.0304,.0526;2.1052,-1.1817,-.5308;3.0408,-.0436,-.0923;2.2525,.0916,1.224;2.1051,.9799,-.7543;2.0107,-1.3666,-1.6104;2.1342,-2.1138,.0509;2.2989,-.754,1.925;2.2968,1.0621,1.7384;2.0102,.9416,-1.849;2.1418,2.0112,-.3754;-.2844,-.0036,.1083;-.8988,1.3518,.5699;-.9959,-.18,-1.2529;-.9771,-1.0619,.9242;-2.3646,1.2638,.0597;-.8243,1.4822,1.6595;-.3584,2.1888,.0988;-2.4138,-.0937,-.6736;-.7723,-1.1485,-1.726;-.7601,.6299,-1.9614;-2.3737,-1.2164,.383;-.6638,-1.3529,1.9294;-3.1026,1.3145,.8743;-2.5911,2.0872,-.6339;-3.2388,-.1838,-1.3935;-2.5257,-2.2062,-.0909;-3.1591,-1.1148,1.1521; 0.000000 1.557553 0.000000 1.813449 1.537188 0.000000 1.557556 2.173025 1.540292 0.000000 1.559484 2.173085 1.536591 2.173566 0.000000 2.270505 1.099393 2.261874 3.196617 2.499570 0.000000 2.269899 1.099148 2.264637 2.500810 3.196931 1.825761 0.000000 2.272713 2.500215 2.263793 1.099360 3.197261 3.599578 2.321294 0.000000 2.273098 3.196974 2.264468 1.099372 2.501402 4.146693 3.600163 1.825755 0.000000 2.272531 2.500991 2.262413 3.197563 1.099474 2.320503 3.600086 4.147441 3.600839 0.000000 2.275243 3.196829 2.260601 2.501031 1.099291 3.598852 4.146996 3.600387 2.322247 1.825585 0.000000 1.518857 2.739745 3.331485 2.773004 2.724148 3.174698 3.210301 3.246093 3.233533 3.160559 3.190514 0.000000 2.593045 4.080941 4.231626 3.456429 3.303904 4.539660 4.634590 4.061600 3.414915 3.805489 3.251748 1.558113 0.000000 2.587582 3.337849 4.202434 4.093980 3.348184 3.251909 3.903444 4.613485 4.618758 3.263383 3.926360 1.546025 2.382982 0.000000 2.590183 3.410502 4.267776 3.442459 4.060310 3.929796 3.398440 3.439303 3.986610 4.541799 4.567256 1.505165 2.440771 2.348964 0.000000 3.823574 5.129154 5.563401 4.903840 4.552160 5.371343 5.625670 5.412950 4.958642 4.783920 4.588659 2.436417 1.554553 2.383507 2.842769 0.000000 3.017220 4.524964 4.509567 3.404441 3.828879 5.181183 4.926656 3.850455 3.150274 4.542677 3.635700 2.214796 1.099874 3.357753 2.652606 2.231517 0.000000 2.731311 4.221992 4.071155 3.532812 2.873677 4.601546 4.972690 4.365340 3.317759 3.310489 2.550912 2.193610 1.102083 2.800862 3.410373 2.209590 1.775392 0.000000 3.719123 4.650249 5.485698 5.040748 4.645381 4.698210 5.028899 5.422021 5.416970 4.693027 5.027168 2.270192 2.435321 1.534091 2.356749 1.543683 3.233138 3.167176 0.000000 2.904478 3.116065 4.293037 4.403426 3.708699 2.793922 3.540801 4.787306 5.129267 3.482270 4.505570 2.216697 3.396918 1.100825 2.659505 3.397587 4.287800 3.826109 2.216866 0.000000 2.909586 3.679451 4.288859 4.417305 3.128841 3.433123 4.467035 5.135874 4.818796 2.790085 3.583971 2.216121 2.635933 1.101550 3.351934 2.657291 3.720433 2.614642 2.217278 1.793915 0.000000 3.811207 4.571225 5.560403 4.880484 5.116322 4.818542 4.608300 4.942108 5.370493 5.371851 5.601926 2.431360 2.967412 2.376695 1.505673 2.501198 3.363351 3.967027 1.542271 2.648963 3.392406 0.000000 2.978225 3.707906 4.418778 3.329934 4.506737 4.436488 3.454891 3.022606 3.825432 5.166292 4.949742 2.298053 3.036241 3.407779 1.092415 3.638121 2.852433 3.998447 3.379911 3.662742 4.367935 2.309457 0.000000 4.613368 5.943542 6.365538 5.504038 5.466680 6.285462 6.313106 5.878692 5.473922 5.804793 5.436030 3.204119 2.224956 3.346184 3.188609 1.100338 2.415579 2.982690 2.203097 4.272983 3.741279 2.679195 3.765100 0.000000 4.425011 5.722817 6.045800 5.558270 4.826504 5.835911 6.359684 6.207465 5.529042 4.894933 4.740547 3.200446 2.203092 2.840411 3.866364 1.100104 2.957551 2.352094 2.188388 3.869128 2.690425 3.463343 4.703078 1.770126 0.000000 4.702483 5.504324 6.414506 6.089409 5.506379 5.385381 5.888959 6.481010 6.481056 5.387530 5.899571 3.319067 3.418819 2.247297 3.355227 2.229678 4.233898 4.019082 1.098617 2.669166 2.669856 2.229492 4.363358 2.721500 2.480678 0.000000 4.345584 4.763206 5.971865 5.462561 5.660037 4.857195 4.662960 5.426728 6.106149 5.794295 6.297032 3.148769 3.967688 2.792163 2.176666 3.476998 4.422964 4.903988 2.194278 2.620455 3.828748 1.107882 2.876855 3.695897 4.328040 2.509045 0.000000 4.655895 5.527128 6.413684 5.544899 5.977808 5.866939 5.498174 5.524303 5.903403 6.321117 6.340680 3.253985 3.395825 3.367092 2.194531 2.735336 3.528881 4.457233 2.220652 3.739159 4.300286 1.103940 2.624466 2.445744 3.710056 2.711605 1.771230 0.000000 2.1341257 0.7135272 0.6767359 Grimme-D2 -0.0212237540 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 0 forward 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6505,-.05,.0492;2.3726,-1.2194,-.5689;3.2344,-.0398,-.1367;2.5736,.0857,1.232;2.3367,1.0022,-.7913;2.2444,-1.3808,-1.644;2.4345,-2.1374,.0238;2.6505,-.7707,1.9092;2.6227,1.0614,1.7259;2.2071,.9443,-1.8767;2.3766,2.0209,-.3927;-.5633,-.0464,.2276;-.9738,1.3667,.5961;-1.0924,-.2082,-1.1967;-1.2173,-1.0041,1.005;-2.4618,1.2603,.0683;-.9292,1.5672,1.6756;-.3986,2.1442,.066;-2.5376,-.1034,-.7024;-.8447,-1.1782,-1.6523;-.7817,.6029,-1.8728;-2.5261,-1.3102,.2829;-1.1847,-.9617,2.0987;-3.186,1.3009,.8965;-2.6999,2.0876,-.6175;-3.3387,-.1275,-1.4582;-2.5818,-2.2666,-.2707;-3.363,-1.3061,.9999; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6505,-.05,.0492;2.3726,-1.2194,-.5689;3.2344,-.0398,-.1367;2.5736,.0857,1.232;2.3367,1.0022,-.7912;2.2444,-1.3808,-1.644;2.4345,-2.1374,.0239;2.6505,-.7707,1.9092;2.6227,1.0614,1.7259;2.2071,.9442,-1.8767;2.3766,2.0209,-.3927;-.5633,-.0464,.2275;-.9738,1.3667,.5961;-1.0924,-.2082,-1.1967;-1.2173,-1.0041,1.005;-2.4618,1.2603,.0683;-.9292,1.5672,1.6756;-.3986,2.1442,.066;-2.5376,-.1034,-.7024;-.8447,-1.1782,-1.6523;-.7817,.6029,-1.8728;-2.5261,-1.3102,.2829;-1.1847,-.9617,2.0987;-3.186,1.3008,.8965;-2.6999,2.0876,-.6175;-3.3387,-.1275,-1.4582;-2.5818,-2.2666,-.2707;-3.3629,-1.3061,.9999; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0211790777 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6428,-.0388,.0434;2.3476,-1.2117,-.5733;3.2039,-.0299,-.1391;2.5493,.0962,1.2315;2.3133,1.0147,-.7963;2.219,-1.3714,-1.6481;2.4073,-2.1281,.0214;2.6238,-.7612,1.9071;2.5978,1.0723,1.7237;2.183,.955,-1.8812;2.3527,2.0324,-.3962;-.6182,-.0386,.2332;-1.0005,1.3795,.5954;-1.1263,-.199,-1.1976;-1.2518,-.9906,1.0038;-2.4911,1.2711,.0657;-.9595,1.5822,1.6746;-.4224,2.1529,.0626;-2.5713,-.0948,-.706;-.8744,-1.1686,-1.651;-.8112,.6133,-1.87;-2.5572,-1.3075,.2754;-1.2346,-.9312,2.0974;-3.2132,1.3127,.8958;-2.7292,2.0978,-.621;-3.3735,-.1137,-1.4616;-2.6179,-2.2625,-.2799;-3.3911,-1.3029,.9959; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0211299091 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6596,-.0374,.0404;2.3531,-1.213,-.5751;3.206,-.03,-.1394;2.5554,.0969,1.2324;2.3209,1.0169,-.7988;2.2245,-1.3718,-1.6498;2.4106,-2.1283,.021;2.6275,-.7613,1.9068;2.604,1.0731,1.7237;2.1904,.9562,-1.8834;2.3603,2.0339,-.3977;-.6438,-.0406,.2419;-.9968,1.3828,.5975;-1.1313,-.1999,-1.1956;-1.258,-.9864,1.0059;-2.4905,1.272,.0657;-.9598,1.5886,1.676;-.4151,2.151,.0613;-2.5763,-.0964,-.7074;-.8743,-1.1691,-1.6462;-.8114,.6139,-1.8638;-2.5588,-1.3161,.2693;-1.2599,-.9074,2.0988;-3.2097,1.3151,.8981;-2.7285,2.098,-.6222;-3.3793,-.1089,-1.463;-2.6233,-2.2693,-.2886;-3.39,-1.3126,.9929; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0210596963 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6698,-.0356,.0378;2.3605,-1.213,-.5769;3.2137,-.0303,-.1404;2.5632,.0976,1.2315;2.3314,1.0184,-.8012;2.2331,-1.3718,-1.6518;2.4164,-2.128,.0198;2.6335,-.7609,1.9057;2.6133,1.0738,1.7227;2.2024,.9576,-1.8859;2.3723,2.0353,-.4;-.6652,-.041,.2504;-.9942,1.3861,.5993;-1.137,-.2009,-1.1924;-1.269,-.9829,1.0105;-2.4905,1.2731,.0658;-.9601,1.5973,1.6768;-.4074,2.1469,.0586;-2.5826,-.0983,-.7087;-.8747,-1.1699,-1.6397;-.8125,.6141,-1.8565;-2.5623,-1.3255,.2623;-1.2909,-.8873,2.1018;-3.2064,1.3186,.9009;-2.7284,2.0979,-.6235;-3.3858,-.1038,-1.465;-2.6223,-2.2763,-.3004;-3.3944,-1.3293,.9846; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0209704492 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6671,-.0342,.0369;2.3668,-1.2116,-.5783;3.2239,-.0307,-.1418;2.5701,.098,1.2288;2.3402,1.0183,-.8024;2.2472,-1.371,-1.6543;2.4275,-2.1274,.0169;2.6444,-.76,1.9034;2.6286,1.0743,1.7199;2.2222,.9594,-1.8889;2.3924,2.0362,-.4036;-.6567,-.0363,.2494;-1.0005,1.3856,.5985;-1.1392,-.2015,-1.1886;-1.2851,-.9884,1.0193;-2.4944,1.2743,.0668;-.9616,1.6083,1.6743;-.4057,2.1368,.0527;-2.5872,-.0981,-.7077;-.8771,-1.1719,-1.6325;-.8149,.6137,-1.8513;-2.5699,-1.3273,.2603;-1.3331,-.8749,2.1096;-3.2083,1.3234,.9033;-2.7336,2.0976,-.624;-3.39,-.1006,-1.4649;-2.6003,-2.2739,-.3162;-3.4185,-1.3609,.9627; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0209064912 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6845,-.0329,.0341;2.3712,-1.2126,-.5797;3.2219,-.0316,-.142;2.5756,.0987,1.2288;2.3475,1.0192,-.8048;2.2498,-1.3702,-1.6552;2.4302,-2.1275,.0162;2.6479,-.7595,1.9026;2.6332,1.0753,1.7177;2.2273,.9582,-1.8902;2.3985,2.0358,-.4046;-.6759,-.044,.2604;-1.0004,1.3871,.5989;-1.1413,-.2029,-1.1853;-1.2906,-.9779,1.0195;-2.4972,1.2748,.0671;-.9648,1.6113,1.6733;-.4138,2.1383,.0469;-2.5896,-.0972,-.7075;-.8821,-1.1729,-1.6322;-.8136,.6104,-1.8501;-2.5716,-1.3304,.2556;-1.3283,-.8894,2.1084;-3.214,1.3219,.902;-2.7386,2.0985,-.6227;-3.3885,-.1016,-1.4678;-2.5815,-2.2701,-.3282;-3.4297,-1.3757,.9476; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0208185902 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6915,-.0312,.0324;2.3795,-1.2125,-.5805;3.2371,-.0329,-.1439;2.5857,.0998,1.2268;2.3602,1.0188,-.8072;2.2519,-1.3715,-1.6553;2.4318,-2.1274,.0167;2.6517,-.7577,1.9028;2.6388,1.0769,1.716;2.2322,.9566,-1.892;2.4048,2.0361,-.4074;-.6802,-.0397,.2638;-1.009,1.389,.6006;-1.1449,-.2034,-1.1807;-1.3051,-.9819,1.0242;-2.5044,1.2753,.0664;-.9749,1.614,1.6754;-.4215,2.1415,.0499;-2.5947,-.0971,-.7099;-.8844,-1.1737,-1.6267;-.8112,.6084,-1.844;-2.5802,-1.3324,.2522;-1.3219,-.9109,2.1145;-3.2216,1.3181,.9007;-2.7458,2.1,-.6221;-3.3897,-.1015,-1.4746;-2.5938,-2.2734,-.329;-3.433,-1.3706,.9473; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0207531709 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7033,-.0292,.0298;2.3879,-1.2119,-.5823;3.2441,-.0327,-.145;2.5948,.1005,1.2255;2.3712,1.0203,-.8094;2.2631,-1.3723,-1.657;2.44,-2.1258,.0161;2.6606,-.7569,1.9011;2.6506,1.0771,1.7152;2.2461,.9585,-1.8944;2.4189,2.0378,-.4104;-.6921,-.0433,.2701;-1.0156,1.3876,.6055;-1.1463,-.2034,-1.1785;-1.3114,-.9834,1.0226;-2.5097,1.2741,.0641;-.9909,1.6106,1.6809;-.4195,2.1386,.0635;-2.5982,-.0989,-.7139;-.8775,-1.173,-1.6207;-.8116,.6115,-1.8376;-2.5898,-1.3313,.252;-1.353,-.8987,2.1158;-3.2275,1.3165,.8979;-2.7498,2.0988,-.625;-3.3925,-.1003,-1.4796;-2.6419,-2.2814,-.3098;-3.4323,-1.3371,.9624; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0206485280 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7123,-.0273,.0276;2.3978,-1.2111,-.5839;3.256,-.0333,-.1467;2.6058,.1014,1.2233;2.3847,1.0209,-.8117;2.2725,-1.3705,-1.6589;2.4483,-2.1256,.0138;2.6692,-.7563,1.899;2.6616,1.0781,1.7129;2.2589,.9593,-1.8967;2.4323,2.0381,-.4119;-.698,-.0441,.2737;-1.0245,1.3856,.6094;-1.1503,-.2055,-1.1748;-1.326,-.9837,1.0277;-2.5165,1.2746,.0622;-.9997,1.6091,1.6846;-.428,2.1359,.0658;-2.6035,-.0982,-.7148;-.8843,-1.175,-1.619;-.8124,.6077,-1.8345;-2.6004,-1.33,.2513;-1.3607,-.8985,2.1191;-3.2387,1.3192,.892;-2.7504,2.0996,-.6284;-3.3944,-.101,-1.4836;-2.6293,-2.2766,-.3203;-3.4527,-1.35,.9494; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0205397691 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7254,-.0251,.025;2.4082,-1.2106,-.5859;3.267,-.0337,-.1483;2.6176,.1024,1.2215;2.3989,1.0219,-.8143;2.2825,-1.3701,-1.6607;2.4567,-2.1249,.0123;2.6788,-.7552,1.8975;2.6741,1.0791,1.7109;2.2728,.96,-1.8992;2.4471,2.039,-.4146;-.7086,-.0459,.2796;-1.0325,1.3849,.6131;-1.1547,-.2073,-1.1709;-1.3398,-.9833,1.0313;-2.5231,1.2752,.0605;-1.0112,1.6092,1.6883;-.4332,2.1341,.0712;-2.6096,-.098,-.7164;-.8882,-1.1775,-1.6134;-.8132,.6051,-1.8297;-2.6107,-1.331,.2488;-1.3797,-.8986,2.1223;-3.2478,1.322,.888;-2.7532,2.0999,-.6318;-3.3982,-.0993,-1.4877;-2.6358,-2.2769,-.3238;-3.4655,-1.3533,.9438; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0204328039 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7365,-.0229,.0227;2.4187,-1.2097,-.5878;3.2788,-.0342,-.15;2.6296,.1034,1.2194;2.4132,1.0228,-.8167;2.2938,-1.3693,-1.6628;2.4662,-2.124,.0105;2.6895,-.7542,1.8955;2.6879,1.0801,1.7086;2.288,.961,-1.9018;2.4634,2.04,-.4174;-.7176,-.0478,.2852;-1.0413,1.3835,.617;-1.1586,-.209,-1.1668;-1.3539,-.9836,1.0348;-2.5301,1.2755,.0585;-1.0243,1.6083,1.6922;-.4387,2.1317,.0774;-2.6154,-.0979,-.7182;-.8915,-1.1795,-1.6084;-.8135,.6028,-1.8244;-2.6217,-1.331,.2471;-1.3989,-.8975,2.1252;-3.2578,1.3236,.8834;-2.7565,2.1001,-.635;-3.401,-.0985,-1.4925;-2.6449,-2.2769,-.3253;-3.4792,-1.3524,.9386; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203256035 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7492,-.0206,.0201;2.429,-1.2091,-.5898;3.2899,-.0346,-.1517;2.6415,.1044,1.2175;2.4273,1.0238,-.8193;2.304,-1.3687,-1.6647;2.4748,-2.1232,.0089;2.6997,-.7531,1.8938;2.7012,1.0811,1.7064;2.3023,.9617,-1.9043;2.4789,2.0409,-.4201;-.7279,-.0495,.291;-1.0498,1.3825,.6209;-1.1627,-.2108,-1.1628;-1.3676,-.9839,1.0382;-2.5369,1.276,.0565;-1.037,1.6079,1.696;-.4444,2.1296,.0832;-2.6211,-.0977,-.7201;-.8949,-1.1818,-1.6028;-.8138,.6003,-1.8193;-2.6323,-1.3311,.2452;-1.4164,-.8988,2.1287;-3.2676,1.3255,.8786;-2.7596,2.1006,-.6383;-3.4039,-.0976,-1.4972;-2.653,-2.2768,-.3276;-3.4927,-1.3527,.9332; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0202209289 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7605,-.0183,.0178;2.4393,-1.2081,-.5917;3.3017,-.035,-.1536;2.6535,.1054,1.2153;2.4416,1.0247,-.8217;2.3147,-1.3678,-1.6667;2.4838,-2.1222,.007;2.7103,-.752,1.8918;2.7152,1.0821,1.7041;2.3172,.9627,-1.9069;2.4952,2.0419,-.4229;-.7372,-.0515,.2968;-1.0585,1.3811,.625;-1.1665,-.2127,-1.1587;-1.3817,-.9843,1.0417;-2.5437,1.2762,.0545;-1.0502,1.6071,1.7;-.4499,2.1272,.0895;-2.6267,-.0977,-.722;-.8981,-1.184,-1.5975;-.8139,.5979,-1.8138;-2.6433,-1.331,.2434;-1.4352,-.8984,2.1318;-3.2776,1.3272,.8736;-2.7625,2.1008,-.6416;-3.4065,-.0967,-1.5022;-2.6625,-2.2768,-.3292;-3.5064,-1.3517,.9279; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201166559 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7726,-.0158,.0154;2.4494,-1.2073,-.5937;3.3128,-.0355,-.1554;2.6656,.1065,1.2133;2.4558,1.0258,-.8243;2.3248,-1.367,-1.6686;2.4924,-2.1212,.0053;2.7207,-.7509,1.89;2.7288,1.0832,1.7017;2.3317,.9636,-1.9094;2.5111,2.043,-.4257;-.7469,-.0535,.3027;-1.0671,1.3798,.6291;-1.1703,-.2146,-1.1545;-1.3957,-.9848,1.0451;-2.5504,1.2767,.0522;-1.0633,1.6063,1.704;-.4555,2.1249,.096;-2.6322,-.0975,-.724;-.9013,-1.1865,-1.5918;-.8137,.5951,-1.8085;-2.6543,-1.3308,.2416;-1.4533,-.8994,2.1351;-3.2876,1.3292,.8684;-2.7651,2.1012,-.6452;-3.4089,-.0958,-1.5072;-2.6714,-2.2765,-.3311;-3.5202,-1.351,.9225; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0200152028 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7835,-.0131,.013;2.4593,-1.2061,-.5956;3.3242,-.036,-.1574;2.6776,.1077,1.211;2.4701,1.0268,-.8269;2.3351,-1.366,-1.6706;2.5008,-2.1201,.0035;2.7312,-.7496,1.888;2.743,1.0844,1.6993;2.3466,.9647,-1.9121;2.5277,2.0441,-.4286;-.7558,-.0558,.3087;-1.0759,1.3781,.6334;-1.1737,-.2168,-1.1501;-1.41,-.9851,1.0486;-2.557,1.2769,.05;-1.0769,1.6051,1.7083;-.461,2.1224,.1029;-2.6374,-.0974,-.7261;-.9044,-1.1891,-1.5861;-.8132,.5922,-1.8028;-2.6654,-1.3305,.2397;-1.4725,-.8992,2.1383;-3.2977,1.331,.8629;-2.7674,2.1014,-.6488;-3.4108,-.0949,-1.5126;-2.681,-2.2763,-.3328;-3.5343,-1.3496,.9169; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0199147938 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7957,-.0103,.0105;2.4689,-1.2051,-.5977;3.3352,-.0364,-.1593;2.6895,.1089,1.2089;2.4844,1.028,-.8295;2.3446,-1.365,-1.6726;2.5087,-2.119,.0018;2.7412,-.7483,1.8861;2.7567,1.0856,1.6969;2.361,.9658,-1.9147;2.5437,2.0452,-.4314;-.7655,-.058,.3149;-1.0845,1.3766,.6377;-1.1771,-.219,-1.1457;-1.4242,-.9857,1.0522;-2.5634,1.2773,.0475;-1.0901,1.6039,1.7125;-.4662,2.1198,.1098;-2.6425,-.0973,-.7283;-.9072,-1.1918,-1.5802;-.8125,.5891,-1.7972;-2.6765,-1.3303,.2378;-1.491,-.9002,2.1416;-3.3075,1.3332,.8571;-2.7692,2.1018,-.6527;-3.4127,-.094,-1.5179;-2.6903,-2.2761,-.3345;-3.5482,-1.3484,.9113; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198174044 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8065,-.0074,.0081;2.4783,-1.2038,-.5997;3.3466,-.0369,-.1614;2.7013,.1102,1.2066;2.4988,1.0292,-.8322;2.3543,-1.3638,-1.6746;2.5163,-2.1177,-.0001;2.7513,-.7469,1.884;2.7709,1.0869,1.6943;2.3759,.967,-1.9174;2.5606,2.0464,-.4345;-.7745,-.0605,.3212;-1.0932,1.3748,.6422;-1.1802,-.2214,-1.141;-1.4387,-.9862,1.0558;-2.5696,1.2776,.045;-1.1038,1.6027,1.7168;-.4714,2.117,.1169;-2.6474,-.0972,-.7305;-.9099,-1.1948,-1.5741;-.8112,.5859,-1.7911;-2.6876,-1.3299,.2358;-1.5107,-.9,2.1449;-3.3174,1.3351,.8512;-2.7709,2.102,-.6565;-3.414,-.0931,-1.5236;-2.6998,-2.2759,-.3363;-3.5625,-1.3468,.9054; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0197211286 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8183,-.0042,.0055;2.4875,-1.2027,-.6018;3.3573,-.0374,-.1634;2.7131,.1116,1.2044;2.5131,1.0306,-.8349;2.3633,-1.3626,-1.6767;2.5234,-2.1163,-.0018;2.7609,-.7455,1.882;2.7847,1.0882,1.6918;2.3905,.9682,-1.9202;2.5771,2.0477,-.4374;-.7843,-.0629,.3277;-1.1016,1.3731,.6466;-1.1832,-.2239,-1.1364;-1.4532,-.9871,1.0596;-2.5756,1.278,.0424;-1.1172,1.6014,1.7211;-.4763,2.1141,.1241;-2.6521,-.0971,-.7328;-.9124,-1.1979,-1.5677;-.8099,.5825,-1.7851;-2.6988,-1.3295,.2339;-1.5297,-.901,2.1483;-3.3271,1.3375,.8449;-2.772,2.1023,-.6607;-3.4152,-.0922,-1.5293;-2.7094,-2.2757,-.3379;-3.5766,-1.3451,.8995; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0196286528 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8286,-.0008,.003;2.4963,-1.2011,-.6038;3.3684,-.0381,-.1655;2.7247,.1131,1.2019;2.5277,1.0319,-.8377;2.3723,-1.3612,-1.6788;2.5301,-2.1148,-.0037;2.7704,-.7439,1.8798;2.7991,1.0896,1.689;2.4056,.9695,-1.923;2.5946,2.049,-.4407;-.793,-.0657,.3344;-1.1102,1.3711,.6512;-1.1857,-.2266,-1.1314;-1.468,-.9876,1.0635;-2.5815,1.2782,.0397;-1.1311,1.6001,1.7255;-.4812,2.111,.1316;-2.6565,-.0971,-.7352;-.9146,-1.2013,-1.5611;-.8077,.5787,-1.7786;-2.71,-1.329,.2317;-1.5502,-.9006,2.1518;-3.3369,1.3394,.8384;-2.773,2.1024,-.6648;-3.4157,-.0913,-1.5355;-2.7191,-2.2754,-.3397;-3.5912,-1.3432,.893; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0195374148 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8402,.0028,.0002;2.5047,-1.1998,-.606;3.3788,-.0386,-.1675;2.7361,.1147,1.1996;2.5423,1.0334,-.8406;2.3806,-1.3597,-1.6809;2.536,-2.1132,-.0055;2.7793,-.7422,1.8778;2.8128,1.0912,1.6864;2.4203,.9709,-1.9259;2.6116,2.0504,-.4438;-.8025,-.0684,.3413;-1.1186,1.3691,.656;-1.1881,-.2295,-1.1263;-1.4828,-.9885,1.0673;-2.587,1.2786,.0366;-1.1447,1.5985,1.73;-.4857,2.1078,.1395;-2.6607,-.0972,-.7377;-.9165,-1.2048,-1.5542;-.8055,.5747,-1.7722;-2.7212,-1.3286,.2298;-1.5696,-.9018,2.1552;-3.3465,1.342,.8314;-2.7731,2.1026,-.6696;-3.4161,-.0906,-1.5415;-2.7289,-2.2753,-.3411;-3.6056,-1.341,.8868; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0194506856 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8502,.0069,-.0025;2.5125,-1.1979,-.6081;3.3897,-.0395,-.1698;2.7473,.1163,1.197;2.5571,1.0349,-.8436;2.3886,-1.358,-1.6831;2.5411,-2.1114,-.0074;2.7878,-.7404,1.8755;2.8273,1.0928,1.6835;2.4357,.9724,-1.9289;2.6298,2.0519,-.4473;-.8112,-.0715,.3485;-1.1271,1.367,.6608;-1.19,-.2326,-1.1209;-1.498,-.9891,1.0715;-2.5924,1.2787,.0337;-1.1588,1.5972,1.7345;-.4902,2.1043,.1472;-2.6646,-.0972,-.7403;-.9183,-1.2087,-1.5469;-.8023,.5705,-1.7652;-2.7324,-1.3281,.2274;-1.591,-.9011,2.1589;-3.356,1.344,.8244;-2.7733,2.1027,-.6739;-3.4156,-.0897,-1.5481;-2.7382,-2.275,-.3432;-3.6203,-1.3391,.8797; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0193639957 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.862,.0111,-.0055;2.5201,-1.1964,-.6103;3.3998,-.0402,-.1718;2.7583,.1181,1.1948;2.5718,1.0366,-.8466;2.3962,-1.3564,-1.6852;2.5457,-2.1095,-.0091;2.7958,-.7386,1.8735;2.8408,1.0944,1.6809;2.4506,.974,-1.932;2.6473,2.0535,-.4505;-.8211,-.0743,.3557;-1.1352,1.3649,.6655;-1.1921,-.2358,-1.1157;-1.5129,-.9902,1.0755;-2.5974,1.2791,.0304;-1.1723,1.5956,1.7389;-.494,2.1007,.1552;-2.6684,-.0975,-.7427;-.9198,-1.2126,-1.5397;-.7997,.5661,-1.7584;-2.7435,-1.3277,.2255;-1.6103,-.9027,2.1624;-3.3652,1.3471,.8168;-2.7724,2.1027,-.6792;-3.4155,-.0892,-1.5542;-2.7481,-2.2749,-.3443;-3.6346,-1.3365,.8735; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0192827674 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8715,.0157,-.0083;2.527,-1.1942,-.6124;3.4107,-.0413,-.174;2.7691,.12,1.1919;2.5869,1.0382,-.8497;2.4033,-1.3544,-1.6874;2.5492,-2.1074,-.011;2.8033,-.7364,1.8712;2.8554,1.0962,1.6777;2.4664,.9756,-1.9352;2.6664,2.0551,-.4542;-.8295,-.0776,.3632;-1.1434,1.3626,.6703;-1.1936,-.2393,-1.1099;-1.5283,-.9908,1.0799;-2.6024,1.2791,.0274;-1.1863,1.5945,1.7432;-.4984,2.0968,.1628;-2.6718,-.0977,-.7454;-.9212,-1.2169,-1.5319;-.7957,.5613,-1.751;-2.7545,-1.3272,.223;-1.6328,-.9015,2.1663;-3.3742,1.3487,.8096;-2.7723,2.1026,-.6834;-3.4144,-.0885,-1.5611;-2.7569,-2.2747,-.3465;-3.6495,-1.3348,.8658; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0192011199 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.883,.0206,-.0116;2.5338,-1.1923,-.6147;3.4202,-.0421,-.176;2.7796,.122,1.1897;2.6021,1.0402,-.8529;2.4101,-1.3524,-1.6896;2.5524,-2.1052,-.0128;2.8103,-.7343,1.8691;2.869,1.0981,1.675;2.4819,.9775,-1.9384;2.6847,2.0568,-.4576;-.8391,-.0808,.3705;-1.1514,1.3601,.6752;-1.1954,-.243,-1.1044;-1.5433,-.9921,1.0839;-2.607,1.2794,.0236;-1.2,1.5923,1.7479;-.5017,2.0929,.1715;-2.6751,-.0981,-.7479;-.9224,-1.2215,-1.5242;-.7926,.5563,-1.744;-2.7658,-1.3266,.2213;-1.6514,-.9036,2.1695;-3.3834,1.3524,.8012;-2.7703,2.1025,-.6895;-3.4136,-.0882,-1.5672;-2.7676,-2.2747,-.3469;-3.6638,-1.3312,.8598; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0191281374 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8915,.0263,-.0147;2.5391,-1.1898,-.6169;3.4305,-.0437,-.1783;2.7897,.1243,1.1866;2.6178,1.042,-.8563;2.4156,-1.35,-1.6918;2.5533,-2.1025,-.0146;2.8162,-.7317,1.8667;2.8839,1.1003,1.6715;2.4986,.9793,-1.9419;2.7056,2.0586,-.4619;-.8468,-.0846,.3785;-1.1593,1.3576,.6801;-1.1961,-.247,-1.0982;-1.5589,-.9924,1.0887;-2.6114,1.2791,.0206;-1.2139,1.5914,1.7521;-.506,2.0887,.1791;-2.6778,-.0984,-.7507;-.9233,-1.2265,-1.5157;-.7873,.5507,-1.7362;-2.7765,-1.3263,.2186;-1.6758,-.901,2.174;-3.3918,1.3535,.7938;-2.7697,2.1021,-.6933;-3.4112,-.0876,-1.5747;-2.7755,-2.2744,-.3498;-3.6788,-1.3301,.8511; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190523843 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.903,.0321,-.0184;2.5445,-1.1875,-.6192;3.4394,-.0447,-.1801;2.7994,.1266,1.1843;2.6334,1.0443,-.8597;2.4213,-1.3475,-1.6942;2.5542,-2.0998,-.0163;2.8215,-.7293,1.8647;2.897,1.1023,1.6688;2.5148,.9815,-1.9453;2.7249,2.0605,-.4654;-.8566,-.0881,.3859;-1.1667,1.3548,.6852;-1.1976,-.2512,-1.0926;-1.5736,-.9942,1.0926;-2.6151,1.2796,.0164;-1.2274,1.5883,1.757;-.5079,2.0843,.1886;-2.6807,-.0991,-.753;-.9242,-1.2315,-1.5077;-.7842,.5452,-1.729;-2.7878,-1.3256,.2175;-1.6924,-.9047,2.1766;-3.4007,1.3583,.7843;-2.7656,2.1018,-.7008;-3.41,-.0877,-1.5804;-2.7872,-2.2748,-.3488;-3.6926,-1.3252,.8461; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0212675889 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.599,-.0414,.0501;2.3384,-1.2073,-.5694;3.2057,-.0298,-.1392;2.5387,.095,1.2277;2.3009,1.0094,-.791;2.2107,-1.3703,-1.6447;2.4025,-2.1268,.0215;2.6181,-.7604,1.9066;2.5884,1.0703,1.7231;2.1722,.9533,-1.877;2.3414,2.0292,-.3941;-.5674,-.0344,.2171;-1.0063,1.3737,.5918;-1.1176,-.1976,-1.2006;-1.242,-.9978,1.0014;-2.4916,1.2693,.066;-.9579,1.572,1.6719;-.434,2.1553,.0646;-2.5629,-.0922,-.7036;-.8742,-1.1678,-1.6585;-.8114,.6123,-1.8804;-2.5542,-1.293,.2855;-1.194,-.9724,2.0951;-3.218,1.3088,.8925;-2.7297,2.0973,-.6189;-3.3631,-.1214,-1.4596;-2.6049,-2.2509,-.2663;-3.3939,-1.2894,.9991; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0213067071 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5741,-.0425,.0535;2.3347,-1.2047,-.5675;3.2091,-.0298,-.1395;2.5343,.0943,1.2252;2.2961,1.0065,-.7883;2.2076,-1.3698,-1.6431;2.4007,-2.126,.0213;2.6157,-.7598,1.9061;2.5846,1.0692,1.7227;2.1681,.9526,-1.8751;2.3371,2.0276,-.3933;-.5429,-.0321,.2099;-1.0085,1.3713,.5903;-1.1141,-.1969,-1.2018;-1.2382,-1.001,1.0008;-2.4916,1.2685,.0662;-.9568,1.5679,1.6707;-.4386,2.1562,.0653;-2.5595,-.0912,-.7026;-.8741,-1.1675,-1.6614;-.8117,.6118,-1.8847;-2.553,-1.2869,.2895;-1.1763,-.9926,2.0942;-3.2198,1.3073,.8911;-2.7296,2.097,-.618;-3.3584,-.1248,-1.459;-2.5979,-2.2461,-.2606;-3.3955,-1.2843,.9998; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0213451143 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5469,-.0434,.0569;2.3315,-1.2019,-.5656;3.2138,-.0297,-.14;2.5303,.0938,1.2224;2.2922,1.0036,-.7857;2.205,-1.3694,-1.6415;2.3991,-2.1252,.0211;2.6137,-.7592,1.9057;2.5814,1.0681,1.7222;2.165,.9521,-1.8734;2.3336,2.0262,-.3928;-.5193,-.03,.2034;-1.01,1.3694,.589;-1.1109,-.1964,-1.2028;-1.2348,-1.0038,1.0006;-2.4914,1.2677,.0663;-.9556,1.5644,1.6696;-.4425,2.1572,.0661;-2.5565,-.0904,-.7017;-.8738,-1.1672,-1.6637;-.8121,.6113,-1.8885;-2.5517,-1.2817,.2929;-1.1616,-1.0105,2.0929;-3.2209,1.3061,.8901;-2.729,2.0966,-.6172;-3.3541,-.1275,-1.4587;-2.5916,-2.2422,-.2558;-3.3967,-1.2801,1.0001; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0213847763 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.519,-.0442,.0601;2.3283,-1.1989,-.5637;3.2181,-.0297,-.1404;2.5263,.0933,1.2194;2.2885,1.0005,-.7831;2.2028,-1.3691,-1.64;2.3976,-2.1243,.0208;2.6117,-.7584,1.9051;2.5786,1.067,1.7218;2.1623,.9518,-1.8717;2.3305,2.0248,-.3925;-.4958,-.028,.1974;-1.0109,1.3676,.5877;-1.1078,-.1959,-1.2037;-1.2313,-1.0063,1.0004;-2.491,1.2668,.0665;-.9543,1.5612,1.6686;-.446,2.1585,.0669;-2.5536,-.0898,-.7008;-.8734,-1.1669,-1.6658;-.8126,.6109,-1.8921;-2.5503,-1.277,.2959;-1.1488,-1.0263,2.0916;-3.2214,1.3049,.8894;-2.7281,2.0963,-.6164;-3.3498,-.1298,-1.4587;-2.5859,-2.2385,-.2516;-3.3975,-1.2763,1.0004; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214281966 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.491,-.0448,.0631;2.3246,-1.1958,-.5617;3.2212,-.0297,-.1407;2.5218,.0927,1.2163;2.2844,.9974,-.7804;2.2006,-1.3689,-1.6384;2.3958,-2.1233,.0204;2.6094,-.7575,1.9046;2.5757,1.0657,1.7214;2.1596,.9516,-1.87;2.3273,2.0233,-.3923;-.4725,-.0263,.1917;-1.0111,1.3659,.5865;-1.1043,-.1954,-1.2047;-1.227,-1.0086,1;-2.4902,1.2658,.0667;-.9527,1.558,1.6676;-.4494,2.1604,.0679;-2.5504,-.0892,-.6999;-.8729,-1.1666,-1.6681;-.813,.6105,-1.8958;-2.5485,-1.2724,.2988;-1.1366,-1.0411,2.0901;-3.2214,1.3035,.8888;-2.7269,2.0959,-.6156;-3.3452,-.1319,-1.4587;-2.5808,-2.2349,-.2475;-3.3976,-1.2722,1.001; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214776557 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4634,-.0453,.0658;2.3201,-1.1926,-.5596;3.2224,-.0297,-.1407;2.5164,.0922,1.2133;2.2797,.9942,-.7776;2.1979,-1.3687,-1.6367;2.3934,-2.1222,.0201;2.6065,-.7567,1.9039;2.5722,1.0644,1.7209;2.1566,.9514,-1.8681;2.3236,2.0217,-.3921;-.4493,-.0249,.1861;-1.0105,1.3642,.5852;-1.1003,-.1949,-1.2059;-1.2216,-1.0107,.9993;-2.489,1.2646,.0668;-.9508,1.5545,1.6667;-.4529,2.1632,.0692;-2.5466,-.0887,-.6989;-.8721,-1.1663,-1.6706;-.8133,.6101,-1.8999;-2.5461,-1.2678,.3017;-1.1239,-1.0555,2.0883;-3.2208,1.302,.8884;-2.7252,2.0954,-.6147;-3.34,-.134,-1.4589;-2.5763,-2.2313,-.2433;-3.3967,-1.2674,1.0021; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215354902 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4369,-.0457,.0682;2.3145,-1.1896,-.5574;3.2213,-.0297,-.1404;2.5098,.0916,1.2104;2.274,.9911,-.7748;2.1945,-1.3684,-1.6349;2.39,-2.121,.02;2.6025,-.7558,1.9032;2.5678,1.0631,1.7204;2.1529,.951,-1.8662;2.319,2.0199,-.3916;-.4268,-.0238,.1807;-1.009,1.3624,.5838;-1.0957,-.1944,-1.2072;-1.2148,-1.0126,.9983;-2.4872,1.2633,.067;-.9483,1.5505,1.6657;-.4561,2.1666,.0708;-2.5421,-.0882,-.6978;-.8709,-1.1659,-1.6736;-.8133,.6096,-1.9044;-2.5429,-1.263,.3047;-1.1099,-1.0698,2.086;-3.2194,1.3,.8883;-2.7229,2.0948,-.6137;-3.3341,-.1361,-1.4591;-2.5724,-2.2276,-.2386;-3.3944,-1.2613,1.0041; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216038800 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4121,-.0459,.0702;2.3075,-1.1868,-.5552;3.2177,-.0298,-.1398;2.5018,.0911,1.208;2.267,.9881,-.772;2.1899,-1.368,-1.633;2.3852,-2.1196,.0203;2.5968,-.7552,1.9026;2.5619,1.0619,1.72;2.148,.9505,-1.8641;2.3133,2.0181,-.3909;-.4055,-.023,.1755;-1.0064,1.3606,.5825;-1.0903,-.1939,-1.2088;-1.2064,-1.0142,.9967;-2.4846,1.2618,.0672;-.9451,1.5461,1.6648;-.4587,2.1705,.0727;-2.5368,-.0877,-.6968;-.869,-1.1655,-1.6768;-.8127,.6093,-1.9091;-2.5387,-1.258,.3079;-1.0939,-1.0842,2.083;-3.2171,1.2976,.8883;-2.7201,2.0942,-.6125;-3.3274,-.1383,-1.4592;-2.5691,-2.2239,-.2332;-3.3903,-1.2539,1.0072; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216841806 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3897,-.046,.0717;2.299,-1.1844,-.5531;3.2115,-.0299,-.1388;2.4921,.0907,1.2061;2.2586,.9855,-.7693;2.1838,-1.3676,-1.631;2.3784,-2.1183,.021;2.5892,-.7547,1.902;2.5542,1.0608,1.7196;2.1417,.9498,-1.862;2.3059,2.0164,-.3899;-.3861,-.0223,.1704;-1.0027,1.3588,.5811;-1.084,-.1934,-1.2106;-1.1963,-1.0158,.9945;-2.4811,1.2602,.0674;-.941,1.5412,1.6641;-.4602,2.1744,.0748;-2.5305,-.0873,-.6959;-.8662,-1.165,-1.6803;-.8111,.609,-1.9138;-2.5332,-1.253,.3114;-1.0757,-1.0986,2.0791;-3.2137,1.2948,.8884;-2.7165,2.0935,-.6112;-3.3202,-.1405,-1.459;-2.5664,-2.2204,-.227;-3.3842,-1.245,1.0115; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0217761002 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3702,-.0461,.0727;2.2891,-1.1825,-.5511;3.2032,-.0301,-.1376;2.4809,.0903,1.205;2.2488,.9833,-.7669;2.176,-1.3672,-1.6292;2.3697,-2.1172,.022;2.5794,-.7545,1.9018;2.5445,1.06,1.7195;2.1338,.9491,-1.86;2.2969,2.0148,-.3886;-.3694,-.0217,.1655;-.998,1.3572,.5799;-1.0772,-.1929,-1.2127;-1.1848,-1.0172,.9918;-2.4767,1.2586,.0675;-.9359,1.536,1.6634;-.4601,2.1779,.077;-2.5234,-.087,-.6952;-.8622,-1.1646,-1.6838;-.8083,.609,-1.9182;-2.5264,-1.248,.315;-1.0552,-1.113,2.0743;-3.2091,1.2917,.8887;-2.7123,2.0929,-.6098;-3.3125,-.1429,-1.4586;-2.5642,-2.2172,-.2199;-3.376,-1.2349,1.017; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218776530 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3538,-.046,.0732;2.2781,-1.1812,-.5492;3.1933,-.0303,-.1361;2.4685,.0899,1.2045;2.2381,.9817,-.7648;2.1667,-1.3669,-1.6275;2.359,-2.1162,.0234;2.5676,-.7544,1.9019;2.533,1.0594,1.7198;2.1245,.9483,-1.8582;2.2865,2.0135,-.3871;-.3557,-.0211,.1609;-.9926,1.3556,.5788;-1.07,-.1923,-1.2151;-1.1722,-1.0187,.9887;-2.4713,1.2572,.0677;-.9299,1.5309,1.6629;-.4582,2.1807,.0791;-2.5156,-.0868,-.6947;-.8571,-1.1641,-1.6871;-.8045,.6092,-1.9223;-2.5185,-1.2433,.3189;-1.033,-1.1272,2.0688;-3.2036,1.2885,.889;-2.7075,2.0924,-.6083;-3.3048,-.1452,-1.4576;-2.5623,-2.2145,-.212;-3.366,-1.2241,1.0235; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219862468 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3399,-.0458,.0733;2.2662,-1.1804,-.5475;3.1825,-.0306,-.1344;2.4552,.0896,1.2047;2.2266,.9805,-.763;2.1561,-1.3666,-1.6259;2.3469,-2.1156,.025;2.5541,-.7546,1.9023;2.52,1.0589,1.7204;2.1142,.9477,-1.8566;2.2749,2.0125,-.3856;-.3445,-.0204,.1567;-.9866,1.3543,.5778;-1.0627,-.1918,-1.2176;-1.1591,-1.0203,.9852;-2.4651,1.2561,.0678;-.9232,1.526,1.6624;-.4547,2.1826,.0809;-2.5074,-.0867,-.6943;-.8511,-1.1637,-1.6901;-.7998,.6096,-1.926;-2.5098,-1.2389,.3229;-1.0098,-1.141,2.0626;-3.1973,1.2855,.8892;-2.7021,2.092,-.6069;-3.2974,-.1476,-1.4562;-2.5604,-2.2122,-.2037;-3.3547,-1.213,1.0306; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0220997349 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.328,-.0456,.0732;2.254,-1.1799,-.546;3.1713,-.0308,-.1326;2.4413,.0894,1.2053;2.2149,.9797,-.7614;2.1447,-1.3665,-1.6244;2.3337,-2.1151,.0267;2.5394,-.7548,1.9031;2.5059,1.0586,1.7212;2.1031,.9471,-1.8552;2.2627,2.0118,-.3841;-.3353,-.0197,.1528;-.9802,1.3532,.577;-1.0554,-.1913,-1.2202;-1.1457,-1.022,.9816;-2.4584,1.2552,.0678;-.916,1.5215,1.6621;-.4499,2.1839,.0825;-2.499,-.0867,-.694;-.8445,-1.1632,-1.693;-.7945,.6101,-1.9293;-2.5005,-1.2349,.327;-.9859,-1.1547,2.0559;-3.1905,1.2828,.8894;-2.6962,2.0918,-.6057;-3.2902,-.15,-1.4544;-2.5584,-2.2104,-.1949;-3.3424,-1.2021,1.038; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0222166338 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3174,-.0452,.0729;2.2414,-1.1797,-.5446;3.1598,-.0312,-.1307;2.4271,.0892,1.2061;2.2031,.9791,-.7601;2.1326,-1.3665,-1.623;2.3196,-2.1148,.0284;2.5237,-.755,1.9041;2.4909,1.0584,1.7223;2.0917,.9466,-1.8539;2.2501,2.0112,-.3827;-.3277,-.0189,.1491;-.9736,1.3522,.5762;-1.0482,-.1908,-1.2228;-1.1321,-1.024,.9778;-2.4512,1.2546,.0677;-.9085,1.5175,1.6617;-.4441,2.1847,.0839;-2.4906,-.0868,-.6937;-.8375,-1.1627,-1.6956;-.7889,.6108,-1.9323;-2.4908,-1.2313,.3311;-.9616,-1.1683,2.0489;-3.1832,1.2806,.8894;-2.6898,2.0918,-.6048;-3.2833,-.1525,-1.4522;-2.5562,-2.2089,-.1861;-3.3294,-1.1915,1.0457; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0223359286 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3076,-.0448,.0725;2.2287,-1.1796,-.5433;3.1482,-.0316,-.1287;2.4125,.0891,1.2072;2.1913,.9788,-.759;2.1202,-1.3665,-1.6217;2.3049,-2.1147,.0302;2.5073,-.7552,1.9053;2.4752,1.0583,1.7235;2.0801,.9462,-1.8528;2.2373,2.0108,-.3814;-.3212,-.0181,.1457;-.9668,1.3515,.5756;-1.0412,-.1902,-1.2254;-1.1185,-1.0261,.9739;-2.4437,1.2542,.0675;-.9007,1.5138,1.6614;-.4376,2.1853,.0851;-2.4821,-.0871,-.6934;-.8301,-1.1621,-1.6981;-.7833,.6117,-1.9352;-2.4808,-1.2282,.3352;-.937,-1.1821,2.0415;-3.1756,1.2791,.8892;-2.6829,2.0918,-.6043;-3.2768,-.1549,-1.4497;-2.5538,-2.2077,-.1772;-3.3159,-1.1814,1.0536; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0224568857 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2985,-.0442,.0719;2.2158,-1.1797,-.542;3.1367,-.032,-.1266;2.3977,.089,1.2084;2.1797,.9786,-.7579;2.1075,-1.3665,-1.6205;2.2897,-2.1146,.0319;2.4901,-.7555,1.9066;2.4591,1.0582,1.7248;2.0686,.9458,-1.8518;2.2245,2.0106,-.3801;-.3154,-.0171,.1424;-.9598,1.3509,.5749;-1.0344,-.1896,-1.2281;-1.1049,-1.0284,.97;-2.4358,1.2541,.0672;-.8928,1.5104,1.6611;-.4305,2.1856,.0862;-2.4738,-.0874,-.693;-.8226,-1.1615,-1.7005;-.7777,.6127,-1.9378;-2.4705,-1.2254,.3393;-.9121,-1.1962,2.0337;-3.1679,1.2782,.8888;-2.6755,2.0918,-.6042;-3.2705,-.1574,-1.4468;-2.5512,-2.2068,-.1684;-3.302,-1.1718,1.0616; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0225789404 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2898,-.0436,.0711;2.2029,-1.1798,-.5408;3.1251,-.0325,-.1244;2.3826,.089,1.2097;2.1683,.9785,-.7571;2.0948,-1.3665,-1.6193;2.2741,-2.1145,.0337;2.4723,-.7557,1.908;2.4425,1.0582,1.7261;2.0573,.9454,-1.8509;2.2118,2.0104,-.379;-.3104,-.0161,.1392;-.9527,1.3506,.5743;-1.0279,-.1889,-1.2307;-1.0913,-1.031,.966;-2.4278,1.2542,.0667;-.8847,1.5073,1.6609;-.423,2.1858,.0872;-2.4655,-.0878,-.6924;-.8151,-1.1607,-1.7028;-.7724,.6138,-1.9404;-2.46,-1.223,.3434;-.887,-1.2107,2.0256;-3.16,1.2781,.8882;-2.6676,2.0918,-.6047;-3.2644,-.1599,-1.4435;-2.5484,-2.2061,-.1598;-3.2878,-1.1628,1.0697; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227015936 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2816,-.0428,.0702;2.19,-1.1799,-.5397;3.1136,-.0331,-.122;2.3673,.089,1.2111;2.1572,.9785,-.7563;2.082,-1.3665,-1.6181;2.2581,-2.1144,.0355;2.4539,-.7559,1.9095;2.4256,1.0583,1.7275;2.0464,.945,-1.85;2.1995,2.0103,-.378;-.3058,-.015,.1361;-.9456,1.3503,.5737;-1.0216,-.1882,-1.2332;-1.0776,-1.0338,.9619;-2.4196,1.2546,.0662;-.8766,1.5045,1.6606;-.4151,2.186,.0881;-2.4574,-.0882,-.6915;-.8077,-1.1599,-1.7051;-.7674,.615,-1.9428;-2.4495,-1.221,.3476;-.8615,-1.2257,2.0169;-3.152,1.2789,.8873;-2.6593,2.0918,-.6058;-3.2587,-.1625,-1.4398;-2.5454,-2.2055,-.1512;-3.2732,-1.1545,1.078; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0228243477 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2736,-.0419,.069;2.177,-1.1801,-.5385;3.1021,-.0338,-.1194;2.3518,.0891,1.2126;2.1465,.9786,-.7556;2.0694,-1.3665,-1.617;2.2417,-2.1144,.0373;2.4349,-.756,1.9111;2.4083,1.0584,1.729;2.036,.9446,-1.8494;2.1876,2.0103,-.3771;-.3017,-.0138,.1331;-.9383,1.3503,.5732;-1.0156,-.1874,-1.2358;-1.0639,-1.0369,.9577;-2.4112,1.2551,.0655;-.8685,1.5018,1.6603;-.4069,2.1861,.089;-2.4495,-.0888,-.6905;-.8004,-1.1589,-1.7073;-.7628,.6164,-1.9451;-2.4388,-1.2193,.3518;-.8357,-1.2414,2.0077;-3.1441,1.2806,.8862;-2.6504,2.0916,-.6076;-3.2533,-.1651,-1.4357;-2.5423,-2.2052,-.1429;-3.2583,-1.1469,1.0865; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0229465915 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.266,-.0408,.0677;2.1641,-1.1803,-.5374;3.0907,-.0346,-.1165;2.3361,.0892,1.2142;2.1363,.9787,-.7551;2.057,-1.3664,-1.6159;2.2248,-2.1143,.0392;2.4152,-.7561,1.9129;2.3907,1.0587,1.7304;2.0265,.9443,-1.8488;2.1763,2.0103,-.3763;-.298,-.0125,.13;-.9311,1.3503,.5726;-1.01,-.1866,-1.2383;-1.0501,-1.0403,.9532;-2.4028,1.256,.0646;-.8604,1.4991,1.6601;-.3984,2.1862,.09;-2.4418,-.0893,-.6891;-.7934,-1.1578,-1.7096;-.7588,.618,-1.9474;-2.4279,-1.2179,.3562;-.8093,-1.2579,1.9977;-3.1362,1.2832,.8847;-2.641,2.0914,-.6101;-3.2484,-.1677,-1.4311;-2.539,-2.2049,-.1346;-3.2431,-1.1399,1.0953; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0230675243 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2586,-.0395,.066;2.1513,-1.1805,-.5362;3.0796,-.0356,-.1133;2.3201,.0894,1.2159;2.1268,.9789,-.7547;2.045,-1.3663,-1.6148;2.2076,-2.1143,.0411;2.3947,-.756,1.9147;2.3727,1.059,1.7319;2.0179,.9439,-1.8484;2.1657,2.0104,-.3757;-.2946,-.0111,.1268;-.9239,1.3505,.5721;-1.0049,-.1857,-1.2408;-1.0361,-1.0439,.9486;-2.3944,1.2571,.0636;-.8525,1.4966,1.6599;-.3898,2.1863,.0911;-2.4345,-.09,-.6873;-.7868,-1.1565,-1.7121;-.7555,.6197,-1.9496;-2.417,-1.2169,.3607;-.7822,-1.2753,1.9869;-3.1284,1.2869,.883;-2.6313,2.091,-.6134;-3.2439,-.1705,-1.4258;-2.5358,-2.2049,-.1264;-3.2275,-1.1336,1.1046; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231858210 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2515,-.0379,.0639;2.1386,-1.1808,-.5351;3.0687,-.0369,-.1096;2.3037,.0898,1.2176;2.1182,.9792,-.7544;2.0336,-1.3663,-1.6137;2.1899,-2.1142,.0432;2.3731,-.7559,1.9168;2.3544,1.0595,1.7335;2.0109,.9435,-1.8481;2.1563,2.0106,-.3752;-.2917,-.0096,.1233;-.9168,1.3508,.5716;-1.0005,-.1846,-1.2434;-1.0219,-1.0479,.9435;-2.386,1.2584,.0625;-.8447,1.4939,1.6597;-.3811,2.1864,.0924;-2.4276,-.0908,-.6851;-.7808,-1.155,-1.7146;-.7533,.6217,-1.9519;-2.406,-1.2163,.3654;-.7542,-1.2939,1.975;-3.1209,1.2918,.8809;-2.621,2.0905,-.6175;-3.2403,-.1734,-1.4198;-2.5326,-2.205,-.1182;-3.2114,-1.1279,1.1145; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0232994327 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2449,-.036,.0612;2.1264,-1.181,-.5338;3.0582,-.0385,-.1052;2.2871,.0902,1.2196;2.1111,.9795,-.7542;2.0233,-1.3662,-1.6127;2.1716,-2.1141,.0454;2.3503,-.7556,1.9191;2.3356,1.0601,1.7351;2.0062,.943,-1.8481;2.1484,2.0108,-.375;-.289,-.0079,.1194;-.91,1.3512,.5711;-.9971,-.1834,-1.2461;-1.0074,-1.0522,.9379;-2.3779,1.26,.0613;-.8372,1.4908,1.6596;-.3725,2.1868,.094;-2.4215,-.0916,-.6822;-.7758,-1.1533,-1.7176;-.7527,.6239,-1.9544;-2.395,-1.216,.3706;-.7251,-1.3134,1.9617;-3.1138,1.2981,.8786;-2.6106,2.0897,-.6224;-3.2377,-.1765,-1.4127;-2.5296,-2.2053,-.1097;-3.1947,-1.1229,1.1253; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0234033878 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2389,-.0335,.0576;2.1149,-1.1813,-.5324;3.0487,-.0406,-.0996;2.27,.0908,1.2217;2.1062,.9798,-.7541;2.0151,-1.3663,-1.6115;2.1529,-2.114,.048;2.3257,-.755,1.9218;2.3164,1.061,1.7367;2.0051,.9424,-1.8483;2.143,2.011,-.375;-.2869,-.0059,.1147;-.9038,1.3516,.5705;-.9953,-.1819,-1.2492;-.9925,-1.0569,.9315;-2.3705,1.2619,.0602;-.8303,1.4872,1.6595;-.3645,2.1875,.0961;-2.4166,-.0926,-.6785;-.7725,-1.1512,-1.7211;-.7544,.6266,-1.9574;-2.3841,-1.2161,.3764;-.694,-1.3347,1.9467;-3.1074,1.3057,.8762;-2.6002,2.0887,-.6281;-3.2368,-.18,-1.4042;-2.5274,-2.2057,-.1006;-3.1772,-1.1183,1.1378; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0234909606 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2332,-.0304,.0526;2.1052,-1.1817,-.5308;3.0408,-.0436,-.0923;2.2525,.0916,1.224;2.1051,.9799,-.7543;2.0107,-1.3666,-1.6104;2.1342,-2.1138,.0509;2.2989,-.754,1.925;2.2968,1.0621,1.7384;2.0102,.9416,-1.849;2.1418,2.0112,-.3754;-.2844,-.0036,.1083;-.8988,1.3518,.5699;-.9959,-.18,-1.2529;-.9771,-1.0619,.9242;-2.3646,1.2638,.0597;-.8243,1.4822,1.6595;-.3584,2.1888,.0988;-2.4138,-.0937,-.6736;-.7723,-1.1485,-1.726;-.7601,.6299,-1.9614;-2.3737,-1.2164,.383;-.6638,-1.3529,1.9294;-3.1026,1.3145,.8743;-2.5911,2.0872,-.6339;-3.2388,-.1838,-1.3935;-2.5257,-2.2062,-.0909;-3.1591,-1.1148,1.1521; 1 open 1 0 1 -466.059664653138 -466.107598167407 -0.047933514269 -466.166219172439 -0.058621005032 -466.174343245138 -0.008124072700 -466.176393251791 -0.002050006653 -466.177515280856 -0.001122029065 -466.178012811632 -0.000497530776 -466.178245682227 -0.000232870595 -466.178443552041 -0.000197869815 -466.178522709949 -0.000079157907 -466.178543498547 -0.000020788598 -466.178547624720 -0.000004126173 -466.178493332645 0.000054292075 -466.178493766698 -0.000000434054 -466.178493832355 -0.000000065657 -466.178493876388 -0.000000044033 -466.178493910159 -0.000000033771 -466.178493924046 -0.000000013887 -466.178493926865 -0.000000002819 -466.178493927638 -0.000000000774 -466.178493928301 -0.000000000663 -466.178493929193 -0.000000000892 -466.178493929686 -0.000000000493 -466.178493929831 -0.000000000145 -466.178493929844 -0.000000000013 -466.178493930 25 0.3760 4.605740550346e+02 -2.479648422816e+03 8.512891272120e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3760 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8394 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927547872. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.15D-01 1.63D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 2.16D-02 3.12D-02. 81 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.16D-03 8.72D-03. 81 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.14D-05 9.23D-04. 81 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.65D-07 9.09D-05. 81 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.58D-09 7.33D-06. 81 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.02D-11 7.20D-07. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.29D-13 5.33D-08. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.18D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.61D-16 Solved reduced A of dimension 613 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 181.760 13.139 135.393 -11.607 -6.227 132.708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.01426 -0.00200 -0.11002 -0.00194 -0.00124 0.00017 0.00025 0.00022 0.00019 0.00003 0.00002 -0.22170 0.05936 0.00704 0.15682 -0.02885 -0.00044 0.00016 -0.01874 -0.00097 -0.00021 -0.04174 -0.00561 0.00033 -0.00090 -0.00030 0.01110 0.00381 8.01821 -1.12482 -61.83945 -1.08908 -0.69488 0.38036 0.55510 0.48523 0.42158 0.07478 0.05370 -124.61830 33.36773 3.95990 88.14968 -16.21483 -0.98067 0.34871 -10.53125 -2.16728 -0.45829 -23.46382 -12.53881 0.73102 -2.00316 -0.67242 24.81027 8.52121 2.86110 -0.40136 -22.06585 -0.38861 -0.24795 0.13572 0.19807 0.17314 0.15043 0.02668 0.01916 -44.46691 11.90643 1.41299 31.45400 -5.78586 -0.34993 0.12443 -3.75781 -0.77334 -0.16353 -8.37247 -4.47416 0.26085 -0.71478 -0.23994 8.85292 3.04058 2.67459 -0.37520 -20.62742 -0.36328 -0.23179 0.12687 0.18516 0.16186 0.14062 0.02495 0.01791 -41.56819 11.13028 1.32088 29.40357 -5.40869 -0.32712 0.11632 -3.51285 -0.72293 -0.15287 -7.82669 -4.18250 0.24384 -0.66818 -0.22430 8.27582 2.84237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.123799 -0.030240 -0.270419 -0.029898 -0.021435 0.000119 0.002428 0.002271 0.001067 -0.000550 0.000272 -0.467746 -0.015580 0.000614 -0.025563 -0.021900 -0.003081 0.001662 -0.021513 -0.001179 0.000489 -0.003749 -0.025867 -0.001940 -0.000914 -0.001240 0.001116 0.005683 -0.062890 0.013827 0.138504 0.018139 0.010006 0.001194 -0.004143 0.000449 -0.000030 0.002158 -0.002685 0.239515 0.033300 0.003116 0.303427 0.012597 0.002868 -0.003615 0.012269 -0.001394 0.002893 0.004816 -0.012831 0.003744 0.000241 0.000130 -0.003111 -0.002863 -0.060909 0.016414 0.131915 0.011759 0.011429 -0.001312 0.001715 -0.002720 -0.001037 -0.001607 0.002413 0.228231 -0.017721 -0.003730 -0.277864 0.009303 0.000214 0.001952 0.009244 0.002573 -0.003382 -0.001067 0.038698 -0.001804 0.000673 0.001110 0.001995 -0.002820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.005019 -0.002089 -0.007531 -0.000065 0.002256 -0.000862 -0.002083 -0.000424 0.002183 0.000827 0.002963 0.076273 -0.010558 -0.000795 -0.420522 0.003814 0.002794 0.002598 -0.000236 -0.001149 0.001273 -0.017657 -0.018345 -0.001887 0.000732 -0.000579 0.002995 0.000474 -0.023635 0.005291 0.051427 0.006906 0.001488 -0.003425 0.000057 0.001863 0.001440 -0.003063 0.000533 -0.045815 0.000193 -0.002192 -0.076828 -0.006970 0.000711 -0.002737 0.001137 -0.002434 -0.001906 -0.000514 0.006087 0.002193 -0.000142 0.001071 0.005522 0.001846 -0.001036 -0.001985 0.000954 -0.000499 0.001868 -0.002670 0.001917 0.003299 -0.003360 0.001342 -0.000494 -0.007214 -0.000865 -0.006543 0.141803 -0.003532 -0.000628 -0.002125 -0.015273 -0.004950 0.000516 -0.002127 0.008548 -0.000805 0.000742 -0.001393 0.003305 -0.000498 0.1065 0.3668 0.9242 -0.0707 0.9299 -0.361 0.9918 0.0269 -0.125 -0.064 -0.0629 0.1269 -8.594 -8.436 17.03 -3.067 -3.01 6.077 -2.867 -2.814 5.681 1 C 13 0.9931 0.0415 -0.1093 0.0138 0.8868 0.4619 0.1161 -0.4602 0.8802 -0.0309 0.0128 0.0181 -4.148 1.712 2.435 -1.48 0.611 0.869 -1.384 0.571 0.812 2 C 13 0.992 0.0183 -0.1248 0.1252 -0.025 0.9918 -0.015 0.9995 0.0271 -0.277 0.1384 0.1386 -37.174 18.57 18.605 -13.265 6.626 6.639 -12.4 6.194 6.206 3 C 13 0.9872 -3.0E-4 -0.1594 0.1587 0.0942 0.9828 -0.0147 0.9956 -0.0931 -0.031 0.0128 0.0182 -4.162 1.721 2.44 -1.485 0.614 0.871 -1.388 0.574 0.814 4 C 13 0.9968 -0.0686 -0.041 0.0319 0.8114 -0.5837 0.0733 0.5805 0.811 -0.0217 0.0088 0.0129 -2.905 1.174 1.731 -1.037 0.419 0.618 -0.969 0.392 0.577 5 C 13 0.5437 0.3853 0.7456 -0.6636 0.7412 0.1009 -0.5138 -0.5497 0.6587 -0.0052 0.0016 0.0036 -2.769 0.855 1.914 -0.988 0.305 0.683 -0.924 0.285 0.638 6 H 1 0.2549 0.9317 -0.2588 0.4607 0.1183 0.8797 0.8502 -0.3434 -0.3991 -0.0052 0.002 0.0032 -2.799 1.069 1.73 -0.999 0.381 0.617 -0.934 0.356 0.577 7 H 1 -0.2351 -0.5012 0.8328 -0.6331 0.7291 0.2601 0.7375 0.466 0.4887 -0.0052 0.002 0.0032 -2.791 1.064 1.727 -0.996 0.38 0.616 -0.931 0.355 0.576 8 H 1 -0.387 0.628 0.6752 0.7916 -0.1492 0.5925 0.4728 0.7638 -0.4394 -0.005 0.0017 0.0033 -2.661 0.925 1.737 -0.95 0.33 0.62 -0.888 0.308 0.579 9 H 1 0.6213 -0.2267 0.7501 0.7703 0.3519 -0.5317 -0.1435 0.9082 0.3933 -0.0045 0.0019 0.0026 -2.427 1.036 1.392 -0.866 0.37 0.497 -0.81 0.346 0.464 10 H 1 -0.5259 0.8447 0.0997 0.7629 0.5203 -0.3837 0.3759 0.1258 0.9181 -0.0046 0.002 0.0026 -2.448 1.08 1.368 -0.873 0.385 0.488 -0.816 0.36 0.456 11 H 1 0.9925 -0.1048 0.0633 -0.0069 0.468 0.8837 0.1222 0.8775 -0.4638 -0.4787 0.2248 0.2539 -64.239 30.162 34.077 -22.922 10.762 12.16 -21.428 10.061 11.367 12 C 13 0.9063 0.1809 -0.382 0.371 0.0924 0.924 -0.2025 0.9791 -0.0166 -0.0178 -0.0177 0.0355 -2.384 -2.379 4.764 -0.851 -0.849 1.7 -0.795 -0.794 1.589 13 C 13 0.2494 0.4952 0.8322 0.9656 -0.1927 -0.1746 0.0739 0.8471 -0.5262 -0.0083 0.0012 0.0071 -1.111 0.157 0.954 -0.396 0.056 0.34 -0.371 0.052 0.318 14 C 13 -0.5733 -0.5247 0.6293 0.6051 0.2467 0.757 -0.5524 0.8148 0.1761 -0.3261 -0.2931 0.6192 -43.761 -39.328 83.088 -15.615 -14.033 29.648 -14.597 -13.118 27.715 15 C 13 0.9767 -0.0835 0.1977 -0.1055 0.6155 0.7811 0.1869 0.7837 -0.5923 -0.0236 0.0075 0.0162 -3.172 1.001 2.171 -1.132 0.357 0.775 -1.058 0.334 0.724 16 C 13 0.9097 -0.3682 -0.1919 0.2104 0.0103 0.9776 0.3579 0.9297 -0.0868 -0.0044 4.0E-4 0.004 -2.327 0.192 2.135 -0.83 0.069 0.762 -0.776 0.064 0.712 17 H 1 -0.3024 0.9376 0.1715 0.6844 0.0884 0.7237 -0.6634 -0.3362 0.6685 -0.0048 -9.0E-4 0.0057 -2.583 -0.478 3.061 -0.922 -0.171 1.092 -0.862 -0.16 1.021 18 H 1 0.999 -0.0125 -0.0431 0.0403 0.6717 0.7397 -0.0197 0.7407 -0.6716 -0.0216 -0.0046 0.0261 -2.893 -0.612 3.505 -1.032 -0.219 1.251 -0.965 -0.204 1.169 19 C 13 0.4509 0.7087 0.5426 0.871 -0.4823 -0.0937 -0.1953 -0.5148 0.8347 -0.0059 -3.0E-4 0.0062 -3.156 -0.15 3.306 -1.126 -0.054 1.18 -1.053 -0.05 1.103 20 H 1 0.3976 -0.1355 0.9075 0.8157 -0.4007 -0.4172 0.4202 0.9061 -0.0488 -0.0043 8.0E-4 0.0035 -2.291 0.448 1.844 -0.818 0.16 0.658 -0.764 0.149 0.615 21 H 1 0.7796 0.6179 0.1024 -0.1227 -0.0097 0.9924 -0.6142 0.7862 -0.0683 -0.0178 -0.001 0.0188 -2.39 -0.132 2.522 -0.853 -0.047 0.9 -0.797 -0.044 0.841 22 C 13 0.8042 0.581 -0.1252 -0.5921 0.8015 -0.0836 0.0518 0.1413 0.9886 -0.0401 -2.0E-4 0.0402 -21.378 -0.092 21.47 -7.628 -0.033 7.661 -7.131 -0.031 7.161 23 H 1 0.7454 0.111 -0.6574 0.5747 0.3927 0.718 -0.3379 0.9129 -0.2289 -0.0042 -5.0E-4 0.0046 -2.217 -0.261 2.478 -0.791 -0.093 0.884 -0.74 -0.087 0.827 24 H 1 0.841 -0.4875 0.2346 -0.5147 -0.5873 0.6247 0.1667 0.6461 0.7448 -0.0014 1.0E-4 0.0013 -0.735 0.05 0.685 -0.262 0.018 0.245 -0.245 0.017 0.229 25 H 1 0.9376 0.0339 -0.346 0.1598 0.8418 0.5156 0.3087 -0.5387 0.7839 -0.0017 -8.0E-4 0.0025 -0.884 -0.444 1.328 -0.315 -0.159 0.474 -0.295 -0.148 0.443 26 H 1 -0.2023 0.9351 -0.2909 0.7461 -0.0452 -0.6643 0.6343 0.3515 0.6886 -0.0048 -0.004 0.0088 -2.554 -2.124 4.679 -0.911 -0.758 1.67 -0.852 -0.709 1.561 27 H 1 -3.41604568e-01 2.41097250e-01 -4.51531542e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 0.000000154 -0.000000197 0.000000367 -0.000000245 -0.000000050 -0.000000915 -0.000000174 -0.000000685 0.000000906 -0.000000193 -0.000000929 0.000000077 0.000000243 0.000000119 0.000001558 0.000000075 0.000000535 -0.000000066 -0.000000304 -0.000000512 -0.000000699 -0.000000406 -0.000001524 -0.000000019 -0.000000100 -0.000001511 0.000001006 0.000000443 0.000000598 0.000000480 0.000000387 -0.000000478 0.000001388 -0.000000180 -0.000000022 -0.000000390 -0.000000350 -0.000000864 0.000001009 -0.000000443 0.000000632 0.000000391 -0.000000168 -0.000000080 -0.000000785 0.000000472 0.000000565 -0.000000307 0.000000022 -0.000000737 0.000000776 0.000000567 0.000000375 0.000000790 0.000000935 0.000000699 0.000000067 0.000000157 0.000000890 -0.000000852 0.000000587 0.000001460 -0.000000077 -0.000000384 0.000000307 -0.000001208 -0.000000562 -0.000001030 -0.000000857 -0.000000056 0.000000030 0.000000421 0.000000454 0.000000601 0.000000828 -0.000000198 0.000001342 -0.000000967 -0.000000397 0.000000555 -0.000001576 -0.000000337 -0.000000090 -0.000001346 0.000001576 0.000000694 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -466.051090852467 -466.101015202978 -0.049924350512 -466.164341013107 -0.063325810128 -466.172991011689 -0.008649998582 -466.175530525735 -0.002539514046 -466.176941098510 -0.001410572776 -466.177569619009 -0.000628520498 -466.178035482403 -0.000465863394 -466.178485802885 -0.000450320482 -466.178658657988 -0.000172855104 -466.178721376199 -0.000062718211 -466.178746133249 -0.000024757050 -466.178755827984 -0.000009694735 -466.178759198641 -0.000003370657 -466.178759691239 -0.000000492598 -466.178715881667 0.000043809571 -466.178716191258 -0.000000309591 -466.178716198114 -0.000000006856 -466.178716202539 -0.000000004425 -466.178716203141 -0.000000000602 -466.178716203317 -0.000000000176 -466.178716203411 -0.000000000094 -466.178716203461 -0.000000000050 -466.178716203472 -0.000000000011 -466.178716203475 -0.000000000003 -466.178716203 25 0.1818 4.606108606191e+02 -2.479174524984e+03 8.510137434452e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.1818 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.041672719606 -466.094006413077 -0.052333693471 -466.162282017984 -0.068275604908 -466.171593134383 -0.009311116399 -466.174498967505 -0.002905833122 -466.176255740684 -0.001756773179 -466.177031231356 -0.000775490672 -466.177886900647 -0.000855669290 -466.178635393685 -0.000748493038 -466.178913330054 -0.000277936369 -466.179056458635 -0.000143128580 -466.179137771102 -0.000081312467 -466.179201480345 -0.000063709243 -466.179242581110 -0.000041100765 -466.179258478587 -0.000015897477 -466.179262590485 -0.000004111898 -466.179265199080 -0.000002608595 -466.179267080319 -0.000001881239 -466.179268237242 -0.000001156923 -466.179268891213 -0.000000653970 -466.179279967477 -0.000011076264 -466.179228140625 0.000051826852 -466.179228433710 -0.000000293084 -466.179228433772 -0.000000000062 -466.179228457357 -0.000000023586 -466.179228459645 -0.000000002287 -466.179228461423 -0.000000001779 -466.179228463590 -0.000000002167 -466.179228466156 -0.000000002566 -466.179228471874 -0.000000005718 -466.179228489371 -0.000000017497 -466.179228521108 -0.000000031737 -466.179228588195 -0.000000067087 -466.179228689438 -0.000000101243 -466.179228718499 -0.000000029061 -466.179228721553 -0.000000003054 -466.179228721730 -0.000000000177 -466.179228721727 0.000000000003 -466.179228721730 -0.000000000003 -466.179228722 39 -0.0000 4.606351774455e+02 -2.478413939833e+03 8.506040257678e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.034490843782 -466.088842756728 -0.054351912946 -466.160925758555 -0.072083001826 -466.170690882800 -0.009765124245 -466.173837090517 -0.003146207717 -466.175827900024 -0.001990809507 -466.176762298117 -0.000934398093 -466.177879353587 -0.001117055470 -466.178822991753 -0.000943638166 -466.179157461591 -0.000334469838 -466.179344556433 -0.000187094842 -466.179470830657 -0.000126274224 -466.179558406725 -0.000087576068 -466.179603271867 -0.000044865142 -466.179610889102 -0.000007617235 -466.179611310696 -0.000000421594 -466.179577719300 0.000033591396 -466.179578028285 -0.000000308985 -466.179578035732 -0.000000007447 -466.179578037558 -0.000000001827 -466.179578038257 -0.000000000698 -466.179578038516 -0.000000000260 -466.179578038702 -0.000000000186 -466.179578038914 -0.000000000212 -466.179578039104 -0.000000000191 -466.179578039490 -0.000000000386 -466.179578039951 -0.000000000461 -466.179578040450 -0.000000000500 -466.179578041117 -0.000000000667 -466.179578041314 -0.000000000196 -466.179578041315 -0.000000000001 -466.179578041322 -0.000000000008 -466.179578041 32 -0.0000 4.606519216577e+02 -2.476942142309e+03 8.498543295754e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.041996017412 -466.094521985452 -0.052525968041 -466.163176010608 -0.068654025156 -466.172214607147 -0.009038596538 -466.175130918701 -0.002916311555 -466.176727447541 -0.001596528839 -466.177475395535 -0.000747947994 -466.178237236098 -0.000761840563 -466.178927078333 -0.000689842235 -466.179185627288 -0.000258548955 -466.179308475795 -0.000122848507 -466.179379413552 -0.000070937757 -466.179429511319 -0.000050097767 -466.179461459535 -0.000031948216 -466.179473512553 -0.000012053018 -466.179476525074 -0.000003012521 -466.179478215575 -0.000001690501 -466.179479215234 -0.000000999659 -466.179479807478 -0.000000592244 -466.179480096092 -0.000000288613 -466.179440102971 0.000039993121 -466.179440395893 -0.000000292922 -466.179440403686 -0.000000007793 -466.179440409883 -0.000000006197 -466.179440413374 -0.000000003491 -466.179440416350 -0.000000002976 -466.179440419923 -0.000000003573 -466.179440425593 -0.000000005670 -466.179440438918 -0.000000013325 -466.179440493737 -0.000000054819 -466.179440590519 -0.000000096782 -466.179440720793 -0.000000130274 -466.179440861375 -0.000000140582 -466.179440933011 -0.000000071636 -466.179440958778 -0.000000025767 -466.179440964363 -0.000000005585 -466.179440965771 -0.000000001408 -466.179440965813 -0.000000000042 -466.179440965827 -0.000000000014 -466.179440965818 0.000000000008 -466.179440965818 0.000000000001 -466.179440966 41 0.0054 4.605734921447e+02 -2.474593447634e+03 8.487328222115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0054 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.033240163469 -466.088006081589 -0.054765918120 -466.161106841614 -0.073100760025 -466.170884608558 -0.009777766944 -466.174103201512 -0.003218592954 -466.176100855229 -0.001997653717 -466.177070969561 -0.000970114332 -466.178254853191 -0.001183883630 -466.179198131848 -0.000943278657 -466.179515982633 -0.000317850785 -466.179704074069 -0.000188091436 -466.179837254966 -0.000133180897 -466.179933346095 -0.000096091129 -466.179963839039 -0.000030492944 -466.179968353401 -0.000004514362 -466.179942947631 0.000025405770 -466.179943252849 -0.000000305218 -466.179943256472 -0.000000003622 -466.179943303113 -0.000000046641 -466.179943305760 -0.000000002648 -466.179943308174 -0.000000002414 -466.179943311433 -0.000000003259 -466.179943314954 -0.000000003521 -466.179943318641 -0.000000003687 -466.179943326346 -0.000000007705 -466.179943335424 -0.000000009079 -466.179943342362 -0.000000006938 -466.179943344167 -0.000000001805 -466.179943344256 -0.000000000088 -466.179943344267 -0.000000000011 -466.179943344 30 0.0000 4.606650951259e+02 -2.474921626503e+03 8.488390226347e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.036676465908 -466.090650209422 -0.053973743514 -466.162412589190 -0.071762379768 -466.171882974921 -0.009470385731 -466.174986442521 -0.003103467599 -466.176841907981 -0.001855465460 -466.177737348749 -0.000895440768 -466.178816812702 -0.001079463953 -466.179679490687 -0.000862677985 -466.179973264937 -0.000293774250 -466.180132303107 -0.000159038170 -466.180246248788 -0.000113945681 -466.180342745439 -0.000096496652 -466.180384272231 -0.000041526792 -466.180398391996 -0.000014119765 -466.180399544169 -0.000001152174 -466.180369397086 0.000030147083 -466.180369715713 -0.000000318627 -466.180369719636 -0.000000003923 -466.180369728124 -0.000000008488 -466.180369728840 -0.000000000716 -466.180369729044 -0.000000000204 -466.180369729164 -0.000000000120 -466.180369729243 -0.000000000079 -466.180369729315 -0.000000000072 -466.180369729402 -0.000000000088 -466.180369729488 -0.000000000086 -466.180369729603 -0.000000000115 -466.180369729880 -0.000000000277 -466.180369730359 -0.000000000479 -466.180369730504 -0.000000000145 -466.180369730511 -0.000000000007 -466.180369730509 0.000000000002 -466.180369731 33 -0.0000 4.606246188111e+02 -2.472462282351e+03 8.476365650372e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.031905014779 -466.087324673421 -0.055419658641 -466.161612751225 -0.074288077805 -466.171462197616 -0.009849446390 -466.174690676553 -0.003228478937 -466.176712045750 -0.002021369198 -466.177720150775 -0.001008105024 -466.178972543186 -0.001252392411 -466.179903048331 -0.000930505146 -466.180239006664 -0.000335958333 -466.180414163136 -0.000175156471 -466.180567815160 -0.000153652025 -466.180641113035 -0.000073297875 -466.180656934990 -0.000015821955 -466.180658612167 -0.000001677176 -466.180631635249 0.000026976918 -466.180631965313 -0.000000330064 -466.180631965277 0.000000000036 -466.180631993475 -0.000000028199 -466.180631994751 -0.000000001276 -466.180631995498 -0.000000000747 -466.180631996114 -0.000000000616 -466.180631996566 -0.000000000451 -466.180631996882 -0.000000000316 -466.180631997221 -0.000000000339 -466.180631997572 -0.000000000351 -466.180631998236 -0.000000000664 -466.180631999104 -0.000000000869 -466.180631999294 -0.000000000189 -466.180631999303 -0.000000000009 -466.180631999303 -0.000000000000 -466.180631999 31 -0.0000 4.606390413869e+02 -2.471122453937e+03 8.469536056936e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.033758313078 -466.088785126887 -0.055026813809 -466.162454137690 -0.073669010803 -466.172148105404 -0.009693967715 -466.175322899458 -0.003174794053 -466.177256522552 -0.001933623094 -466.178225057169 -0.000968534617 -466.179419148461 -0.001194091293 -466.180303687829 -0.000884539368 -466.180628701504 -0.000325013674 -466.180791289783 -0.000162588279 -466.180932450621 -0.000141160838 -466.181011389290 -0.000078938670 -466.181029190562 -0.000017801271 -466.181033718388 -0.000004527827 -466.181033981991 -0.000000263603 -466.181010961573 0.000023020418 -466.181011329248 -0.000000367675 -466.181011334762 -0.000000005514 -466.181011338880 -0.000000004118 -466.181011339575 -0.000000000696 -466.181011339828 -0.000000000253 -466.181011340040 -0.000000000212 -466.181011340283 -0.000000000243 -466.181011340628 -0.000000000345 -466.181011341572 -0.000000000944 -466.181011342949 -0.000000001378 -466.181011343741 -0.000000000792 -466.181011343900 -0.000000000159 -466.181011343918 -0.000000000018 -466.181011343923 -0.000000000005 -466.181011343928 -0.000000000005 -466.181011344 32 -0.0000 4.606262082629e+02 -2.469125937528e+03 8.459654580801e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.032497220656 -466.087974137285 -0.055476916629 -466.162546611047 -0.074572473762 -466.172300114133 -0.009753503087 -466.175500037728 -0.003199923595 -466.177472079835 -0.001972042106 -466.178486532697 -0.001014452862 -466.179734506411 -0.001247973714 -466.180636932936 -0.000902426525 -466.180957940205 -0.000321007268 -466.181124776393 -0.000166836188 -466.181259420782 -0.000134644389 -466.181334094047 -0.000074673265 -466.181348382677 -0.000014288630 -466.181351189647 -0.000002806970 -466.181351371688 -0.000000182041 -466.181330407541 0.000020964146 -466.181330779475 -0.000000371934 -466.181330783725 -0.000000004250 -466.181330787721 -0.000000003996 -466.181330788186 -0.000000000464 -466.181330788241 -0.000000000056 -466.181330788268 -0.000000000027 -466.181330788282 -0.000000000013 -466.181330788286 -0.000000000004 -466.181330788289 -0.000000000003 -466.181330788290 -0.000000000002 -466.181330788295 -0.000000000004 -466.181330788307 -0.000000000013 -466.181330788318 -0.000000000011 -466.181330788336 -0.000000000018 -466.181330788333 0.000000000003 -466.181330788335 -0.000000000002 -466.181330788 33 -0.0000 4.606275174331e+02 -2.467142596974e+03 8.449722810106e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.032037476162 -466.087766892515 -0.055729416353 -466.162810723194 -0.075043830678 -466.172573896212 -0.009763173018 -466.175780410295 -0.003206514083 -466.177746900408 -0.001966490114 -466.178779613096 -0.001032712688 -466.180053326316 -0.001273713220 -466.180951399915 -0.000898073598 -466.181265725497 -0.000314325582 -466.181429425783 -0.000163700287 -466.181567352204 -0.000137926420 -466.181647491515 -0.000080139311 -466.181657432723 -0.000009941209 -466.181658164508 -0.000000731784 -466.181632032366 0.000026132142 -466.181632412274 -0.000000379908 -466.181632421086 -0.000000008812 -466.181632425163 -0.000000004077 -466.181632426649 -0.000000001486 -466.181632427655 -0.000000001006 -466.181632428593 -0.000000000939 -466.181632429281 -0.000000000687 -466.181632429699 -0.000000000419 -466.181632430300 -0.000000000601 -466.181632431269 -0.000000000969 -466.181632432938 -0.000000001669 -466.181632433980 -0.000000001042 -466.181632434144 -0.000000000164 -466.181632434151 -0.000000000007 -466.181632434146 0.000000000005 -466.181632434 31 -0.0000 4.606241550773e+02 -2.465125373825e+03 8.439664809903e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.031276940963 -466.087309611904 -0.056032670941 -466.162977073393 -0.075667461489 -466.172755058428 -0.009777985035 -466.175971464694 -0.003216406266 -466.177964447200 -0.001992982506 -466.179035884452 -0.001071437252 -466.180364334546 -0.001328450095 -466.181241762970 -0.000877428424 -466.181561702441 -0.000319939471 -466.181718478800 -0.000156776359 -466.181868242421 -0.000149763620 -466.181938533095 -0.000070290675 -466.181949919471 -0.000011386376 -466.181950658741 -0.000000739270 -466.181951294639 -0.000000635898 -466.181919840049 0.000031454590 -466.181920207745 -0.000000367696 -466.181920211577 -0.000000003832 -466.181920222577 -0.000000011000 -466.181920223798 -0.000000001221 -466.181920224471 -0.000000000673 -466.181920225018 -0.000000000548 -466.181920225276 -0.000000000258 -466.181920225350 -0.000000000074 -466.181920225400 -0.000000000050 -466.181920225455 -0.000000000055 -466.181920225560 -0.000000000105 -466.181920225765 -0.000000000205 -466.181920225901 -0.000000000136 -466.181920225911 -0.000000000010 -466.181920225910 0.000000000001 -466.181920226 32 -0.0000 4.606245717825e+02 -2.463169534081e+03 8.429876105651e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.030839728799 -466.087102865528 -0.056263136728 -466.163205396686 -0.076102531159 -466.172981419271 -0.009776022584 -466.176205682682 -0.003224263411 -466.178204899927 -0.001999217245 -466.179305756605 -0.001100856678 -466.180659076942 -0.001353320337 -466.181513407774 -0.000854330832 -466.181842734455 -0.000329326681 -466.181994729337 -0.000151994882 -466.182152469983 -0.000157740646 -466.182206568739 -0.000054098756 -466.182222711013 -0.000016142274 -466.182224162023 -0.000001451010 -466.182192505828 0.000031656195 -466.182192887824 -0.000000381996 -466.182192896177 -0.000000008353 -466.182192910069 -0.000000013892 -466.182192912602 -0.000000002533 -466.182192914379 -0.000000001778 -466.182192915522 -0.000000001142 -466.182192915829 -0.000000000307 -466.182192915895 -0.000000000066 -466.182192915932 -0.000000000037 -466.182192915953 -0.000000000022 -466.182192915986 -0.000000000033 -466.182192916066 -0.000000000079 -466.182192916187 -0.000000000122 -466.182192916203 -0.000000000016 -466.182192916203 0.000000000000 -466.182192916 31 -0.0000 4.606218606805e+02 -2.461197859426e+03 8.420038007911e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.030414177967 -466.086882573979 -0.056468396012 -466.163410839834 -0.076528265855 -466.173176828499 -0.009765988665 -466.176409919591 -0.003233091092 -466.178424613392 -0.002014693801 -466.179560459791 -0.001135846399 -466.180930973858 -0.001370514067 -466.181775884224 -0.000844910366 -466.182110808717 -0.000334924493 -466.182261299614 -0.000150490898 -466.182405546239 -0.000144246624 -466.182458817708 -0.000053271469 -466.182477356744 -0.000018539036 -466.182478581980 -0.000001225236 -466.182446476615 0.000032105366 -466.182446880627 -0.000000404012 -466.182446886933 -0.000000006306 -466.182446896214 -0.000000009281 -466.182446897692 -0.000000001478 -466.182446898724 -0.000000001032 -466.182446899785 -0.000000001061 -466.182446900544 -0.000000000759 -466.182446901249 -0.000000000705 -466.182446902154 -0.000000000906 -466.182446903251 -0.000000001096 -466.182446905085 -0.000000001834 -466.182446906065 -0.000000000981 -466.182446906176 -0.000000000111 -466.182446906170 0.000000000006 -466.182446906 30 -0.0000 4.606210013986e+02 -2.459276563029e+03 8.410433547917e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.030175626328 -466.086807700647 -0.056632074318 -466.163648928001 -0.076841227354 -466.173393842103 -0.009744914102 -466.176632874889 -0.003239032786 -466.178644165022 -0.002011290133 -466.179801086441 -0.001156921419 -466.181183754071 -0.001382667630 -466.182025053951 -0.000841299880 -466.182359063404 -0.000334009453 -466.182506911970 -0.000147848566 -466.182644309250 -0.000137397280 -466.182704165246 -0.000059855996 -466.182719834526 -0.000015669280 -466.182720764173 -0.000000929648 -466.182682274680 0.000038489493 -466.182682678318 -0.000000403638 -466.182682678253 0.000000000065 -466.182682702236 -0.000000023983 -466.182682703896 -0.000000001660 -466.182682704936 -0.000000001040 -466.182682705895 -0.000000000959 -466.182682706418 -0.000000000523 -466.182682706721 -0.000000000303 -466.182682707068 -0.000000000347 -466.182682707485 -0.000000000417 -466.182682708231 -0.000000000745 -466.182682709052 -0.000000000821 -466.182682709226 -0.000000000174 -466.182682709226 0.000000000000 -466.182682709 30 -0.0000 4.606180900480e+02 -2.457363984086e+03 8.400894787150e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.029893903162 -466.086673951508 -0.056780048346 -466.163848314166 -0.077174362658 -466.173560933520 -0.009712619354 -466.176803540512 -0.003242606992 -466.178828263876 -0.002024723364 -466.180016070472 -0.001187806596 -466.181426070888 -0.001410000415 -466.182255327543 -0.000829256655 -466.182586603149 -0.000331275606 -466.182736680577 -0.000150077429 -466.182878128727 -0.000141448149 -466.182930969110 -0.000052840383 -466.182943913975 -0.000012944865 -466.182902386428 0.000041527547 -466.182902853868 -0.000000467440 -466.182902879756 -0.000000025888 -466.182902955338 -0.000000075582 -466.182902964071 -0.000000008733 -466.182902973388 -0.000000009318 -466.182902980632 -0.000000007243 -466.182902984751 -0.000000004119 -466.182902988990 -0.000000004240 -466.182902994775 -0.000000005784 -466.182903002105 -0.000000007330 -466.182903013739 -0.000000011634 -466.182903016441 -0.000000002702 -466.182903016570 -0.000000000129 -466.182903016570 0.000000000000 -466.182903017 29 -0.0000 4.606178394381e+02 -2.455507748379e+03 8.391608262739e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.029732710647 -466.086639654833 -0.056906944185 -466.164065030309 -0.077425375476 -466.173742763602 -0.009677733293 -466.176991615591 -0.003248851989 -466.179015962770 -0.002024347179 -466.180225894150 -0.001209931380 -466.181654581498 -0.001428687347 -466.182468310828 -0.000813729331 -466.182799662366 -0.000331351537 -466.182947703891 -0.000148041525 -466.183088385435 -0.000140681544 -466.183138795555 -0.000050410120 -466.183151460811 -0.000012665256 -466.183108026290 0.000043434521 -466.183108538756 -0.000000512466 -466.183108554946 -0.000000016190 -466.183108621395 -0.000000066449 -466.183108631393 -0.000000009999 -466.183108640161 -0.000000008768 -466.183108645097 -0.000000004936 -466.183108646987 -0.000000001889 -466.183108648541 -0.000000001555 -466.183108650255 -0.000000001714 -466.183108652356 -0.000000002101 -466.183108657496 -0.000000005140 -466.183108659968 -0.000000002472 -466.183108660152 -0.000000000185 -466.183108660164 -0.000000000012 -466.183108660 29 -0.0000 4.606152475441e+02 -2.453655003089e+03 8.382363008687e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.029595766583 -466.086595426255 -0.056999659671 -466.164258098697 -0.077662672443 -466.173889003079 -0.009630904382 -466.177146343028 -0.003257339949 -466.179183312450 -0.002036969422 -466.180422944635 -0.001239632184 -466.181872487222 -0.001449542587 -466.182665398081 -0.000792910859 -466.183001587746 -0.000336189666 -466.183139618331 -0.000138030584 -466.183279012960 -0.000139394629 -466.183327807385 -0.000048794425 -466.183341154482 -0.000013347097 -466.183298696738 0.000042457744 -466.183299244726 -0.000000547988 -466.183299268906 -0.000000024180 -466.183299303466 -0.000000034561 -466.183299313600 -0.000000010133 -466.183299320507 -0.000000006907 -466.183299323800 -0.000000003293 -466.183299324558 -0.000000000758 -466.183299325112 -0.000000000554 -466.183299325579 -0.000000000467 -466.183299326000 -0.000000000421 -466.183299327340 -0.000000001340 -466.183299328802 -0.000000001462 -466.183299329008 -0.000000000206 -466.183299329022 -0.000000000013 -466.183299329023 -0.000000000002 -466.183299329 30 -0.0000 4.606149812767e+02 -2.451858978866e+03 8.373376310674e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.029569156169 -466.086644821877 -0.057075665708 -466.164470777617 -0.077825955740 -466.174053512643 -0.009582735025 -466.177319229830 -0.003265717187 -466.179351921922 -0.002032692092 -466.180612784224 -0.001260862302 -466.182071077428 -0.001458293204 -466.182851913402 -0.000780835974 -466.183186795923 -0.000334882521 -466.183322755490 -0.000135959566 -466.183456934966 -0.000134179476 -466.183503985150 -0.000047050184 -466.183516816682 -0.000012831532 -466.183473721306 0.000043095376 -466.183474268921 -0.000000547615 -466.183474294204 -0.000000025283 -466.183474323914 -0.000000029710 -466.183474333124 -0.000000009210 -466.183474339335 -0.000000006211 -466.183474342265 -0.000000002929 -466.183474342848 -0.000000000583 -466.183474343174 -0.000000000326 -466.183474343429 -0.000000000255 -466.183474343620 -0.000000000191 -466.183474344213 -0.000000000593 -466.183474345155 -0.000000000942 -466.183474345395 -0.000000000240 -466.183474345412 -0.000000000018 -466.183474345411 0.000000000002 -466.183474345 30 -0.0000 4.606120439551e+02 -2.450073838870e+03 8.364472616974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.029615568398 -466.086709892784 -0.057094324387 -466.164660793029 -0.077950900245 -466.174179241305 -0.009518448275 -466.177453432799 -0.003274191494 -466.179497835839 -0.002044403041 -466.180791049433 -0.001293213593 -466.182257022572 -0.001465973140 -466.183025908951 -0.000768886379 -466.183357561058 -0.000331652106 -466.183493853453 -0.000136292395 -466.183624313258 -0.000130459806 -466.183668121416 -0.000043808158 -466.183678509915 -0.000010388499 -466.183679344000 -0.000000834085 -466.183633826081 0.000045517919 -466.183634331207 -0.000000505126 -466.183634350994 -0.000000019787 -466.183634359215 -0.000000008221 -466.183634363654 -0.000000004439 -466.183634366411 -0.000000002757 -466.183634368253 -0.000000001842 -466.183634368904 -0.000000000651 -466.183634369138 -0.000000000234 -466.183634369384 -0.000000000247 -466.183634369656 -0.000000000272 -466.183634370525 -0.000000000869 -466.183634371545 -0.000000001020 -466.183634371659 -0.000000000113 -466.183634371665 -0.000000000006 -466.183634371667 -0.000000000002 -466.183634372 31 -0.0000 4.606120850685e+02 -2.448355843279e+03 8.355873665137e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.029692813348 -466.086813379950 -0.057120566601 -466.164867776411 -0.078054396462 -466.174317363524 -0.009449587113 -466.177601217875 -0.003283854351 -466.179642326785 -0.002041108911 -466.180956366683 -0.001314039898 -466.182425529943 -0.001469163260 -466.183179495021 -0.000753965077 -466.183508334769 -0.000328839749 -466.183643261067 -0.000134926298 -466.183773350982 -0.000130089915 -466.183816955151 -0.000043604169 -466.183826863384 -0.000009908232 -466.183827845246 -0.000000981862 -466.183782310973 0.000045534273 -466.183782797864 -0.000000486891 -466.183782817537 -0.000000019673 -466.183782826628 -0.000000009091 -466.183782831856 -0.000000005228 -466.183782835653 -0.000000003797 -466.183782837678 -0.000000002025 -466.183782837949 -0.000000000271 -466.183782838031 -0.000000000082 -466.183782838085 -0.000000000054 -466.183782838148 -0.000000000064 -466.183782838278 -0.000000000130 -466.183782838598 -0.000000000320 -466.183782838763 -0.000000000165 -466.183782838773 -0.000000000010 -466.183782838771 0.000000000002 -466.183782839 31 -0.0000 4.606091961145e+02 -2.446651690637e+03 8.347372909462e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.029821100880 -466.086905788435 -0.057084687556 -466.165013684196 -0.078107895760 -466.174400928011 -0.009387243815 -466.177697635663 -0.003296707652 -466.179759815426 -0.002062179763 -466.181108150259 -0.001348334833 -466.182586973201 -0.001478822942 -466.183320561292 -0.000733588091 -466.183653272217 -0.000332710925 -466.183787003830 -0.000133731613 -466.183914072359 -0.000127068529 -466.183952639186 -0.000038566827 -466.183961197330 -0.000008558144 -466.183922183734 0.000039013596 -466.183922692870 -0.000000509136 -466.183922712129 -0.000000019259 -466.183922758546 -0.000000046417 -466.183922769750 -0.000000011204 -466.183922779757 -0.000000010006 -466.183922784300 -0.000000004543 -466.183922785536 -0.000000001236 -466.183922786381 -0.000000000845 -466.183922787510 -0.000000001129 -466.183922788877 -0.000000001367 -466.183922791875 -0.000000002998 -466.183922793863 -0.000000001988 -466.183922794012 -0.000000000149 -466.183922794020 -0.000000000009 -466.183922794 29 -0.0000 4.606107142469e+02 -2.445014899772e+03 8.339164359916e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.029981706688 -466.087057550003 -0.057075843314 -466.165218366821 -0.078160816818 -466.174519828001 -0.009301461180 -466.177827394142 -0.003307566141 -466.179886276597 -0.002058882455 -466.181255093501 -0.001368816903 -466.182730317568 -0.001475224068 -466.183450895295 -0.000720577727 -466.183785145296 -0.000334250001 -466.183917416494 -0.000132271197 -466.184039057221 -0.000121640727 -466.184076818551 -0.000037761330 -466.184085838525 -0.000009019974 -466.184051873729 0.000033964796 -466.184052390874 -0.000000517145 -466.184052412031 -0.000000021158 -466.184052452533 -0.000000040502 -466.184052462912 -0.000000010379 -466.184052472305 -0.000000009393 -466.184052476512 -0.000000004208 -466.184052477661 -0.000000001149 -466.184052478328 -0.000000000668 -466.184052479152 -0.000000000824 -466.184052480111 -0.000000000960 -466.184052482314 -0.000000002202 -466.184052484109 -0.000000001795 -466.184052484282 -0.000000000174 -466.184052484296 -0.000000000014 -466.184052484 29 -0.0000 4.606070248647e+02 -2.443371594910e+03 8.330972743702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.030299881815 -466.087263776667 -0.056963894851 -466.165345984378 -0.078082207712 -466.174585767181 -0.009239782803 -466.177908691605 -0.003322924423 -466.179983970203 -0.002075278599 -466.181388919116 -0.001404948912 -466.182868464886 -0.001479545771 -466.183573599964 -0.000705135078 -466.183905346364 -0.000331746400 -466.184034471251 -0.000129124887 -466.184155487858 -0.000121016606 -466.184191040459 -0.000035552601 -466.184198569717 -0.000007529259 -466.184199428520 -0.000000858802 -466.184169438065 0.000029990455 -466.184169919224 -0.000000481160 -466.184169936229 -0.000000017005 -466.184169944142 -0.000000007912 -466.184169948308 -0.000000004167 -466.184169951251 -0.000000002943 -466.184169953124 -0.000000001873 -466.184169953412 -0.000000000288 -466.184169953509 -0.000000000096 -466.184169953606 -0.000000000097 -466.184169953722 -0.000000000116 -466.184169954018 -0.000000000296 -466.184169954455 -0.000000000437 -466.184169954535 -0.000000000080 -466.184169954539 -0.000000000005 -466.184169954544 -0.000000000005 -466.184169955 31 -0.0000 4.606088223007e+02 -2.441814232422e+03 8.323161314080e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.030490470305 -466.087433208788 -0.056942738483 -466.165548106007 -0.078114897218 -466.174689765479 -0.009141659472 -466.178025041989 -0.003335276510 -466.180088921589 -0.002063879600 -466.181510500841 -0.001421579252 -466.182992879827 -0.001482378985 -466.183682280573 -0.000689400746 -466.184011062827 -0.000328782254 -466.184138447899 -0.000127385072 -466.184259885814 -0.000121437915 -466.184296372390 -0.000036486576 -466.184303355626 -0.000006983235 -466.184304533461 -0.000001177835 -466.184275587537 0.000028945923 -466.184276081874 -0.000000494337 -466.184276103821 -0.000000021947 -466.184276113861 -0.000000010040 -466.184276120068 -0.000000006207 -466.184276124579 -0.000000004510 -466.184276126901 -0.000000002322 -466.184276127161 -0.000000000260 -466.184276127222 -0.000000000061 -466.184276127281 -0.000000000060 -466.184276127351 -0.000000000069 -466.184276127495 -0.000000000144 -466.184276127803 -0.000000000308 -466.184276127924 -0.000000000121 -466.184276127932 -0.000000000008 -466.184276127930 0.000000000003 -466.184276128 31 -0.0000 4.606036587327e+02 -2.440272986757e+03 8.315492791218e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.030934980858 -466.087694803095 -0.056759822238 -466.165617888881 -0.077923085786 -466.174719406217 -0.009101517336 -466.178073316841 -0.003353910624 -466.180161420711 -0.002088103870 -466.181622101474 -0.001460680763 -466.183110746239 -0.001488644764 -466.183781871037 -0.000671124799 -466.184109567497 -0.000327696460 -466.184236549025 -0.000126981528 -466.184355863674 -0.000119314649 -466.184388943796 -0.000033080122 -466.184395264323 -0.000006320527 -466.184372722840 0.000022541483 -466.184373303560 -0.000000580720 -466.184373336274 -0.000000032714 -466.184373386999 -0.000000050725 -466.184373404291 -0.000000017292 -466.184373418916 -0.000000014625 -466.184373425241 -0.000000006325 -466.184373426914 -0.000000001673 -466.184373428090 -0.000000001175 -466.184373430014 -0.000000001924 -466.184373432885 -0.000000002871 -466.184373437599 -0.000000004714 -466.184373439669 -0.000000002070 -466.184373439773 -0.000000000104 -466.184373439781 -0.000000000008 -466.184373440 29 -0.0000 4.606081910245e+02 -2.438842017394e+03 8.308291760215e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.067326609364 -466.113656803204 -0.046330193840 -466.168012239818 -0.054355436614 -466.175863781787 -0.007851541969 -466.177405286946 -0.001541505158 -466.178303244310 -0.000897957364 -466.178573061554 -0.000269817243 -466.178736985911 -0.000163924357 -466.178832558841 -0.000095572931 -466.178868198060 -0.000035639219 -466.178876389884 -0.000008191824 -466.178877528703 -0.000001138819 -466.178812425895 0.000065102808 -466.178812767807 -0.000000341912 -466.178812780591 -0.000000012785 -466.178812790644 -0.000000010053 -466.178812792660 -0.000000002016 -466.178812793528 -0.000000000868 -466.178812793941 -0.000000000413 -466.178812794080 -0.000000000139 -466.178812794124 -0.000000000044 -466.178812794141 -0.000000000017 -466.178812794143 -0.000000000003 -466.178812794160 -0.000000000016 -466.178812794166 -0.000000000006 -466.178812794 25 0.5483 4.605303161422e+02 -2.480128346818e+03 8.515681766945e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5483 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.074329659554 -466.119500749548 -0.045171089994 -466.170142337471 -0.050641587923 -466.177953061320 -0.007810723849 -466.179092011229 -0.001138949910 -466.179784150286 -0.000692139057 -466.179941926119 -0.000157775833 -466.180031208357 -0.000089282238 -466.180064331536 -0.000033123179 -466.180076201648 -0.000011870112 -466.180079123266 -0.000002921618 -466.180012972834 0.000066150432 -466.180013320941 -0.000000348107 -466.180013333700 -0.000000012759 -466.180013340564 -0.000000006864 -466.180013341926 -0.000000001362 -466.180013342410 -0.000000000484 -466.180013342656 -0.000000000246 -466.180013342743 -0.000000000086 -466.180013342790 -0.000000000048 -466.180013342804 -0.000000000013 -466.180013342809 -0.000000000005 -466.180013343 22 0.6980 4.604706476856e+02 -2.480336581088e+03 8.517194661722e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.6980 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.080723065387 -466.125175501512 -0.044452436125 -466.172810368853 -0.047634867341 -466.180851737385 -0.008041368532 -466.181730310353 -0.000878572969 -466.182225202276 -0.000494891922 -466.182310175743 -0.000084973468 -466.182351759126 -0.000041583383 -466.182362949434 -0.000011190308 -466.182366591034 -0.000003641600 -466.182297651910 0.000068939124 -466.182298055847 -0.000000403937 -466.182298105978 -0.000000050131 -466.182298124510 -0.000000018532 -466.182298142309 -0.000000017799 -466.182298148803 -0.000000006494 -466.182298150594 -0.000000001791 -466.182298150903 -0.000000000309 -466.182298150947 -0.000000000045 -466.182298150967 -0.000000000019 -466.182298150974 -0.000000000007 -466.182298151 21 0.8112 4.603979349752e+02 -2.480391201328e+03 8.517997214605e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.086858661440 -466.130873215260 -0.044014553820 -466.176089066148 -0.045215850888 -466.184541736113 -0.008452669965 -466.185258140663 -0.000716404549 -466.185602508396 -0.000344367733 -466.185645482821 -0.000042974425 -466.185663411638 -0.000017928817 -466.185667456224 -0.000004044586 -466.185594057622 0.000073398602 -466.185594574650 -0.000000517028 -466.185594674287 -0.000000099637 -466.185594720005 -0.000000045718 -466.185594760556 -0.000000040551 -466.185594768705 -0.000000008150 -466.185594769884 -0.000000001179 -466.185594770000 -0.000000000116 -466.185594770031 -0.000000000031 -466.185594770038 -0.000000000008 -466.185594770 19 0.8863 4.603211673921e+02 -2.480505311165e+03 8.519099312429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8863 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.093016314536 -466.136703528303 -0.043687213767 -466.179977323001 -0.043273794698 -466.188809324166 -0.008832001165 -466.189386074723 -0.000576750557 -466.189630639925 -0.000244565202 -466.189652858319 -0.000022218394 -466.189660625234 -0.000007766915 -466.189591061608 0.000069563626 -466.189591651758 -0.000000590150 -466.189591772877 -0.000000121120 -466.189591824451 -0.000000051573 -466.189591867732 -0.000000043282 -466.189591876264 -0.000000008532 -466.189591877035 -0.000000000770 -466.189591877093 -0.000000000059 -466.189591877108 -0.000000000015 -466.189591877107 0.000000000002 -466.189591877 18 0.9316 4.602484300495e+02 -2.480813374253e+03 8.521129314140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9316 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.099321369614 -466.142647194030 -0.043325824416 -466.184152556905 -0.041505362875 -466.193277023698 -0.009124466793 -466.193773712054 -0.000496688356 -466.193952687088 -0.000178975034 -466.193965246132 -0.000012559044 -466.193968886671 -0.000003640539 -466.193903745538 0.000065141134 -466.193904184530 -0.000000438992 -466.193904228319 -0.000000043789 -466.193904245176 -0.000000016857 -466.193904255874 -0.000000010697 -466.193904258377 -0.000000002503 -466.193904258865 -0.000000000488 -466.193904258907 -0.000000000042 -466.193904258910 -0.000000000004 -466.193904259 17 0.9581 4.601858762289e+02 -2.481421307273e+03 8.524582380612e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9581 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.105627942552 -466.148496253760 -0.042868311208 -466.188327255003 -0.039831001243 -466.197686236105 -0.009358981102 -466.198124725782 -0.000438489677 -466.198260911189 -0.000136185407 -466.198269269188 -0.000008357999 -466.198271409888 -0.000002140700 -466.198208739932 0.000062669957 -466.198209123797 -0.000000383866 -466.198209143252 -0.000000019455 -466.198209149849 -0.000000006596 -466.198209152131 -0.000000002283 -466.198209152680 -0.000000000549 -466.198209152821 -0.000000000141 -466.198209152845 -0.000000000024 -466.198209152845 0.000000000000 -466.198209153 17 0.9737 4.601373926333e+02 -2.482409170905e+03 8.529836418513e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9737 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.111462767342 -466.153856691901 -0.042393924559 -466.192314465240 -0.038457773338 -466.201849388409 -0.009534923169 -466.202247616297 -0.000398227888 -466.202359623668 -0.000112007372 -466.202366640731 -0.000007017062 -466.202303516917 0.000063123814 -466.202303994744 -0.000000477827 -466.202304072993 -0.000000078249 -466.202304129333 -0.000000056340 -466.202304135269 -0.000000005936 -466.202304136320 -0.000000001050 -466.202304136442 -0.000000000122 -466.202304136459 -0.000000000017 -466.202304136459 -0.000000000000 -466.202304136 16 0.9832 4.601051870027e+02 -2.483826077197e+03 8.537124453845e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9832 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.116273610962 -466.158340929247 -0.042067318285 -466.196016151684 -0.037675222437 -466.205681389974 -0.009665238289 -466.206058993988 -0.000377604014 -466.206164013382 -0.000105019394 -466.206171294478 -0.000007281096 -466.206105731265 0.000065563213 -466.206106228869 -0.000000497603 -466.206106307725 -0.000000078857 -466.206106363529 -0.000000055803 -466.206106370410 -0.000000006881 -466.206106371572 -0.000000001162 -466.206106371708 -0.000000000136 -466.206106371728 -0.000000000020 -466.206106371734 -0.000000000006 -466.206106372 16 0.9892 4.600899000353e+02 -2.485675614096e+03 8.546461979473e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9892 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.119953019041 -466.161907360558 -0.041954341518 -466.199453051936 -0.037545691378 -466.209193556445 -0.009740504509 -466.209568522538 -0.000374966093 -466.209679532244 -0.000111009706 -466.209687815347 -0.000008283103 -466.209619070180 0.000068745168 -466.209619593690 -0.000000523510 -466.209619677835 -0.000000084145 -466.209619734699 -0.000000056864 -466.209619742667 -0.000000007968 -466.209619743987 -0.000000001319 -466.209619744134 -0.000000000147 -466.209619744152 -0.000000000018 -466.209619744170 -0.000000000017 -466.209619744 16 0.9930 4.600902297112e+02 -2.487902291701e+03 8.557581890178e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9930 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.122954902974 -466.164902253981 -0.041947351007 -466.202587906076 -0.037685652096 -466.212443433473 -0.009855527397 -466.212826122928 -0.000382689455 -466.212948622819 -0.000122499890 -466.212957896725 -0.000009273906 -466.212886063825 0.000071832900 -466.212886609854 -0.000000546029 -466.212886698802 -0.000000088948 -466.212886756731 -0.000000057929 -466.212886765420 -0.000000008690 -466.212886766835 -0.000000001415 -466.212886766996 -0.000000000161 -466.212886767019 -0.000000000023 -466.212886767027 -0.000000000008 -466.212886767 16 0.9955 4.601029869258e+02 -2.490403196738e+03 8.569991904512e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9955 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.125829866346 -466.167728226056 -0.041898359710 -466.205912334253 -0.038184108197 -466.215490514144 -0.009578179890 -466.215878764017 -0.000388249873 -466.216011898028 -0.000133134012 -466.216021804022 -0.000009905993 -466.215946329481 0.000075474541 -466.215946889041 -0.000000559559 -466.215946981877 -0.000000092837 -466.215947039676 -0.000000057798 -466.215947048677 -0.000000009001 -466.215947050150 -0.000000001473 -466.215947050322 -0.000000000172 -466.215947050353 -0.000000000031 -466.215947050350 0.000000000003 -466.215947050 16 0.9971 4.601242664963e+02 -2.493069558976e+03 8.583174492678e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9971 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.128860874611 -466.170594772152 -0.041733897540 -466.208974263013 -0.038379490862 -466.218358330177 -0.009384067164 -466.218748210292 -0.000389880115 -466.218888238453 -0.000140028161 -466.218898437772 -0.000010199319 -466.218900292938 -0.000001855166 -466.218820440750 0.000079852188 -466.218820866443 -0.000000425692 -466.218820888972 -0.000000022530 -466.218820895530 -0.000000006557 -466.218820897723 -0.000000002193 -466.218820898034 -0.000000000312 -466.218820898099 -0.000000000065 -466.218820898104 -0.000000000005 -466.218820898 16 0.9983 4.601508186491e+02 -2.495821356654e+03 8.596751099459e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9983 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.132095981938 -466.173542365935 -0.041446383997 -466.211925916686 -0.038383550750 -466.221053456255 -0.009127539570 -466.221438262539 -0.000384806283 -466.221580999020 -0.000142736482 -466.221591222473 -0.000010223453 -466.221593032222 -0.000001809749 -466.221512218228 0.000080813994 -466.221512652521 -0.000000434293 -466.221512676040 -0.000000023519 -466.221512682672 -0.000000006632 -466.221512684984 -0.000000002312 -466.221512685312 -0.000000000328 -466.221512685379 -0.000000000067 -466.221512685384 -0.000000000004 -466.221512685 16 0.9992 4.601805558588e+02 -2.498612552605e+03 8.610505209359e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9992 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.135482985041 -466.176538161261 -0.041055176220 -466.214745497327 -0.038207336066 -466.223572376817 -0.008826879490 -466.223945850419 -0.000373473602 -466.224087666620 -0.000141816200 -466.224097753567 -0.000010086947 -466.224099514641 -0.000001761074 -466.224018096513 0.000081418128 -466.224018533925 -0.000000437412 -466.224018558023 -0.000000024098 -466.224018564597 -0.000000006574 -466.224018566997 -0.000000002399 -466.224018567327 -0.000000000330 -466.224018567388 -0.000000000062 -466.224018567393 -0.000000000005 -466.224018567 16 0.9999 4.602123186849e+02 -2.501420176583e+03 8.624329526090e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9999 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.138942707863 -466.179526787291 -0.040584079428 -466.217407952404 -0.037881165113 -466.225905637853 -0.008497685448 -466.226262652922 -0.000357015069 -466.226400607471 -0.000137954549 -466.226410399194 -0.000009791723 -466.226330817477 0.000079581717 -466.226331390776 -0.000000573299 -466.226331480576 -0.000000089800 -466.226331537249 -0.000000056672 -466.226331546365 -0.000000009116 -466.226331547893 -0.000000001528 -466.226331548061 -0.000000000168 -466.226331548081 -0.000000000020 -466.226331548095 -0.000000000014 -466.226331548 16 1.0005 4.602455002612e+02 -2.504233056656e+03 8.638172081602e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0005 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.142400469370 -466.182455026861 -0.040054557491 -466.219891480499 -0.037436453639 -466.228043402222 -0.008151921722 -466.228379935539 -0.000336533317 -466.228511753616 -0.000131818078 -466.228521160637 -0.000009407021 -466.228443213249 0.000077947388 -466.228443771859 -0.000000558610 -466.228443858529 -0.000000086670 -466.228443913456 -0.000000054927 -466.228443922262 -0.000000008806 -466.228443923760 -0.000000001498 -466.228443923933 -0.000000000172 -466.228443923949 -0.000000000017 -466.228443923951 -0.000000000001 -466.228443924 16 1.0010 4.602797639421e+02 -2.507044517305e+03 8.652001696102e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0010 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.145787571467 -466.185273520810 -0.039485949344 -466.222177183882 -0.036903663071 -466.229976601521 -0.007799417639 -466.230289691861 -0.000313090340 -466.230413679174 -0.000123987314 -466.230422613703 -0.000008934529 -466.230347624808 0.000074988895 -466.230348163552 -0.000000538743 -466.230348246265 -0.000000082713 -466.230348299056 -0.000000052791 -466.230348307425 -0.000000008370 -466.230348308882 -0.000000001457 -466.230348309055 -0.000000000173 -466.230348309078 -0.000000000023 -466.230348309081 -0.000000000003 -466.230348309 16 1.0014 4.603148694946e+02 -2.509848327903e+03 8.665788715784e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0014 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.149038063872 -466.187934572826 -0.038896508954 -466.224247548292 -0.036312975466 -466.231695893201 -0.007448344909 -466.231984031238 -0.000288138037 -466.232099063392 -0.000115032154 -466.232107478512 -0.000008415120 -466.232037450824 0.000070027688 -466.232037957559 -0.000000506735 -466.232038035899 -0.000000078340 -466.232038085907 -0.000000050007 -466.232038093731 -0.000000007825 -466.232038095158 -0.000000001427 -466.232038095313 -0.000000000154 -466.232038095332 -0.000000000019 -466.232038095334 -0.000000000003 -466.232038095 16 1.0018 4.603506003127e+02 -2.512636722874e+03 8.679495669200e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0018 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.152080203758 -466.190387942837 -0.038307739080 -466.226088937679 -0.035700994842 -466.233196840420 -0.007107902740 -466.233458796989 -0.000261956569 -466.233564364020 -0.000105567031 -466.233572245826 -0.000007881806 -466.233507172005 0.000065073821 -466.233507647256 -0.000000475251 -466.233507720654 -0.000000073398 -466.233507767612 -0.000000046958 -466.233507774770 -0.000000007158 -466.233507776156 -0.000000001386 -466.233507776295 -0.000000000139 -466.233507776319 -0.000000000024 -466.233507776324 -0.000000000005 -466.233507776 16 1.0022 4.603866910446e+02 -2.515398556898e+03 8.693068488299e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0022 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.154835885048 -466.192578819433 -0.037742934386 -466.227699506567 -0.035120687133 -466.234472061483 -0.006772554916 -466.234708704592 -0.000236643109 -466.234804818506 -0.000096113914 -466.234812123949 -0.000007305443 -466.234752821323 0.000059302626 -466.234753270663 -0.000000449339 -466.234753338657 -0.000000067994 -466.234753382837 -0.000000044180 -466.234753389267 -0.000000006429 -466.234753390607 -0.000000001341 -466.234753390752 -0.000000000144 -466.234753390766 -0.000000000015 -466.234753390762 0.000000000005 -466.234753391 16 1.0025 4.604228222552e+02 -2.518117404167e+03 8.706427035366e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0025 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.157206212285 -466.194439741686 -0.037233529401 -466.229054611473 -0.034614869787 -466.235517278448 -0.006462666976 -466.235731221451 -0.000213943002 -466.235818683024 -0.000087461574 -466.235825437190 -0.000006754165 -466.235772725880 0.000052711310 -466.235773151554 -0.000000425674 -466.235773214821 -0.000000063267 -466.235773256343 -0.000000041521 -466.235773262011 -0.000000005668 -466.235773263298 -0.000000001287 -466.235773263434 -0.000000000136 -466.235773263442 -0.000000000008 -466.235773263442 0.000000000000 -466.235773263 16 1.0028 4.604584647923e+02 -2.520766136343e+03 8.719439029914e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0028 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.159106898476 -466.195914663946 -0.036807765470 -466.230137012458 -0.034222348512 -466.236333126816 -0.006196114358 -466.236528545856 -0.000195419040 -466.236608674161 -0.000080128304 -466.236614911063 -0.000006236903 -466.236569052331 0.000045858732 -466.236569464052 -0.000000411721 -466.236569523039 -0.000000058987 -466.236569562959 -0.000000039920 -466.236569567935 -0.000000004975 -466.236569569170 -0.000000001235 -466.236569569299 -0.000000000130 -466.236569569308 -0.000000000008 -466.236569569310 -0.000000000003 -466.236569569 16 1.0032 4.604929524112e+02 -2.523299298411e+03 8.731881440369e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0032 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.160428876932 -466.196934670752 -0.036505793820 -466.230940507933 -0.034005837181 -466.236924419760 -0.005983911827 -466.237107586081 -0.000183166321 -466.237182471412 -0.000074885331 -466.237188336040 -0.000005864628 -466.237150766297 0.000037569743 -466.237151172527 -0.000000406229 -466.237151228451 -0.000000055924 -466.237151267865 -0.000000039415 -466.237151272250 -0.000000004385 -466.237151273432 -0.000000001181 -466.237151273543 -0.000000000111 -466.237151273560 -0.000000000017 -466.237151273558 0.000000000002 -466.237151274 16 1.0035 4.605242879143e+02 -2.525613992495e+03 8.743252739328e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0035 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.161198168943 -466.197516841446 -0.036318672503 -466.231473697048 -0.033956855602 -466.237312532432 -0.005838835384 -466.237491019067 -0.000178486635 -466.237562965116 -0.000071946049 -466.237568575843 -0.000005610727 -466.237540037680 0.000028538163 -466.237540431594 -0.000000393914 -466.237540485661 -0.000000054067 -466.237540524363 -0.000000038702 -466.237540528221 -0.000000003858 -466.237540529344 -0.000000001123 -466.237540529464 -0.000000000120 -466.237540529475 -0.000000000011 -466.237540529475 -0.000000000000 -466.237540529 16 1.0038 4.605518862169e+02 -2.527558228670e+03 8.752796818801e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0038 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 128.161 1.511 128.342 0.502 -1.390 127.690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.07273 -0.01108 -0.47243 -0.01169 -0.01124 0.00051 0.00084 0.00050 0.00051 0.00047 0.00049 -0.12855 0.08099 0.01524 0.22561 -0.00491 0.00009 0.00545 0.00011 -0.00015 0.00045 -0.04187 -0.01181 0.00003 -0.00014 -0.00020 0.02378 0.01204 -40.88019 -6.22977 -265.55048 -6.56967 -6.31781 1.13773 1.86727 1.12258 1.14594 1.05731 1.08708 -72.25589 45.52156 8.56625 126.81356 -2.75956 0.19188 12.18809 0.05907 -0.33510 1.00145 -23.53321 -26.39785 0.06026 -0.31798 -0.43812 53.14066 26.90469 -14.58707 -2.22294 -94.75502 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