Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 35 35 503 (5D, 7F) def2TZVPP 69 C1[X(C9H16)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 108.0963 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;20;24;4;5;6;7;9;10;12;13;14;17;18;19;21;22;23;25/rA:25nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.873,-1.3212,-.2121;-1.4828,1.0624,.2873;-2.5323,.1046,-.3398;-1.8008,-1.8394,-1.179;-2.4435,-1.9614,.4785;-2.7538,.3686,-1.3854;-3.4798,.1547,.218;-.8658,.1576,1.3741;.0051,.61,1.873;-1.5853,-.1736,2.138;-.2681,1.2023,-.6615;.4493,1.9439,-.2656;-.5491,1.5298,-1.6747;-1.9088,2.0224,.6165;-.5253,-.9092,.344;2.1532,-.1886,-.2273;1.9559,.2696,.742;2.2663,-1.2682,-.3085;2.3541,.442,-1.0939;4.0987,-.0706,.2075;4.6266,-.494,-.6548;4.3118,.9946,.3549;4.235,-.6613,1.1205;.2983,-.2394,-.6612;.2994,-.726,-1.6455; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_738_ABO_A-TS_stableSP/Gau-54105.inp" -scrdir="/fast/scratch/foo/job_738_ABO_A-TS_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 564 A 503 A 731 564 465.9016802559 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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. One-electron integral symmetry used in STVInt Grimme-D2 -0.0177078689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;8;11;15;16;20;24;4;5;6;7;9;10;12;13;14;17;18;19;21;22;23;25/rA:25nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.873,-1.3211,-.2121;-1.4828,1.0624,.2873;-2.5323,.1046,-.3398;-1.8008,-1.8394,-1.179;-2.4435,-1.9614,.4785;-2.7538,.3686,-1.3854;-3.4798,.1547,.218;-.8658,.1576,1.3741;.0051,.6101,1.873;-1.5853,-.1736,2.138;-.2681,1.2023,-.6615;.4493,1.9439,-.2656;-.5491,1.5298,-1.6747;-1.9088,2.0224,.6165;-.5253,-.9092,.344;2.1532,-.1886,-.2273;1.9559,.2696,.742;2.2663,-1.2681,-.3085;2.3541,.442,-1.0939;4.0987,-.0706,.2075;4.6266,-.494,-.6548;4.3118,.9946,.3549;4.235,-.6613,1.1206;.2983,-.2394,-.6612;.2994,-.726,-1.6455; 0.000000 2.466386 0.000000 1.576012 1.553093 0.000000 1.099334 3.266703 2.240175 0.000000 1.101110 3.178559 2.223969 1.781912 0.000000 2.237753 2.212350 1.100920 2.413670 2.999912 0.000000 2.223710 2.194689 1.100548 2.957461 2.370623 1.772989 0.000000 2.391041 1.542903 2.391102 3.373428 2.789511 3.350145 2.858239 0.000000 3.406568 2.221070 3.404497 4.309954 3.814834 4.276320 3.884736 1.100998 0.000000 2.631154 2.227878 2.667146 3.718044 2.585915 3.751475 2.717242 1.100469 1.792719 0.000000 3.024160 1.547698 2.536804 3.445114 4.005177 2.719879 3.490849 2.364807 2.617106 3.386095 0.000000 4.007043 2.194465 3.504077 4.495583 4.916669 3.740983 4.344261 2.758434 2.559336 3.794844 1.105122 0.000000 3.466995 2.222561 2.783286 3.628237 4.518217 2.508547 3.749956 3.358353 3.706704 4.302615 1.101296 1.775888 0.000000 3.444910 1.100675 2.231861 4.260131 4.021957 2.730655 2.472876 2.267056 2.690155 2.691123 2.235614 2.518917 2.709456 0.000000 1.514992 2.192569 2.350214 2.193512 2.191972 3.096695 3.142725 1.521527 2.219793 2.209858 2.352803 3.075989 3.166182 3.253140 0.000000 4.182456 3.879455 4.696022 4.389171 4.977005 5.072444 5.660943 3.434875 3.108578 4.423964 2.825867 2.729879 3.514294 4.701109 2.831946 0.000000 4.254525 3.558095 4.619691 4.717034 4.939775 5.168780 5.462082 2.893791 2.280508 3.832187 2.790299 2.467500 3.701843 4.245516 2.775650 1.090081 0.000000 4.140730 4.454458 4.991204 4.198239 4.825153 5.388818 5.942970 3.830635 3.660557 4.692420 3.556770 3.690610 4.197791 5.395841 2.889216 1.088507 1.887973 0.000000 4.664183 4.124863 4.955789 4.740807 5.591611 5.116700 5.986461 4.066895 3.787969 5.132607 2.764195 2.563222 3.154231 4.857547 3.490612 1.090452 1.886485 1.883930 0.000000 6.115674 5.695917 6.655910 6.313133 6.815391 7.048886 7.581858 5.104835 4.471539 6.003834 4.630791 4.195273 5.263671 6.374834 4.701449 1.997036 2.234508 2.249092 2.236114 0.000000 6.566917 6.374516 7.190795 6.587574 7.309141 7.466413 8.178962 5.891250 5.382045 6.818371 5.180253 4.852282 5.650112 7.117585 5.264193 2.528579 3.109084 2.508015 2.496629 1.096115 0.000000 6.628371 5.795353 6.936585 6.909968 7.374748 7.303561 7.837870 5.342880 4.582537 6.270556 4.695846 4.025531 5.294677 6.310350 5.198249 2.529495 2.495117 3.121565 2.497370 1.096201 1.826058 0.000000 6.286393 6.029816 6.965323 6.565556 6.834078 7.495531 7.810129 5.172308 4.480428 5.928680 5.189048 4.800012 5.958355 6.723313 4.829581 2.524692 2.490796 2.507265 3.107889 1.095988 1.825669 1.825971 0.000000 2.467059 2.401416 2.869540 2.689659 3.432472 3.195203 3.899006 2.378041 2.688837 3.374641 1.548983 2.224001 2.208074 3.408799 1.461975 1.905614 2.230583 2.248450 2.208585 3.902088 4.335744 4.320064 4.341656 0.000000 2.669861 3.179665 3.227012 2.422457 3.682587 3.253869 4.304688 3.355017 3.775120 4.262930 2.237961 3.009107 2.410279 4.188860 2.161432 2.395101 3.071639 2.439254 2.426956 4.277614 4.445183 4.802164 4.810812 1.097984 0.000000 C9H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;8;11;15;16;20;24;4;5;6;7;9;10;12;13;14;17;18;19;21;22;23;25/rA:25nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.873,-1.3211,-.2121;-1.4828,1.0624,.2873;-2.5323,.1046,-.3398;-1.8008,-1.8394,-1.179;-2.4435,-1.9614,.4785;-2.7538,.3686,-1.3854;-3.4798,.1547,.218;-.8658,.1576,1.3741;.0051,.6101,1.873;-1.5853,-.1736,2.138;-.2681,1.2023,-.6615;.4493,1.9439,-.2656;-.5491,1.5298,-1.6747;-1.9088,2.0224,.6165;-.5253,-.9092,.344;2.1532,-.1886,-.2273;1.9559,.2696,.742;2.2663,-1.2681,-.3085;2.3541,.442,-1.0939;4.0987,-.0706,.2075;4.6266,-.494,-.6548;4.3118,.9946,.3549;4.235,-.6613,1.1206;.2983,-.2394,-.6612;.2994,-.726,-1.6455; 3.4695051 0.8630250 0.8268840 -10.29811 -10.28913 -10.28557 -10.28324 -10.28275 -10.28147 -10.28081 -10.27519 -10.27045 -0.98208 -0.84470 -0.82002 -0.79684 -0.78337 -0.72112 -0.68297 -0.63894 -0.60166 -0.56883 -0.55662 -0.53999 -0.51498 -0.51084 -0.48202 -0.45888 -0.45680 -0.44527 -0.44054 -0.42125 -0.41650 -0.40998 -0.40491 -0.38317 -0.35107 -0.27165 0.01524 0.10345 0.12193 0.13725 0.14884 0.15533 0.16252 0.16603 0.17129 0.17692 0.18613 0.19340 0.19799 0.20436 0.21536 0.22135 0.22943 0.23714 0.24633 0.25231 0.25553 0.26499 0.27554 0.28612 0.29185 0.30464 0.30932 0.31775 0.32855 0.33568 0.33961 0.35939 0.37285 0.37521 0.38444 0.40100 0.40388 0.41308 0.43970 0.44447 0.45995 0.46227 0.46711 0.47474 0.47881 0.48389 0.49745 0.49920 0.50381 0.50997 0.51424 0.51675 0.52582 0.53183 0.53825 0.54036 0.54336 0.55290 0.55376 0.55673 0.56245 0.56819 0.57560 0.58457 0.59815 0.61124 0.61489 0.62562 0.63304 0.66235 0.67864 0.69565 0.71116 0.73120 0.74493 0.76040 0.76699 0.79920 0.80358 0.82545 0.83660 0.84999 0.86187 0.86985 0.89249 0.90108 0.91967 0.92762 0.94331 0.95052 0.97047 0.98093 0.99380 0.99398 1.00270 1.00639 1.02153 1.02726 1.03666 1.05377 1.06667 1.07368 1.08219 1.09192 1.10025 1.11050 1.11610 1.13054 1.13810 1.15265 1.16140 1.17247 1.18276 1.19216 1.20024 1.20681 1.21945 1.22882 1.23112 1.24830 1.25147 1.25525 1.26739 1.29278 1.31136 1.31987 1.32187 1.33068 1.35161 1.35891 1.36479 1.38367 1.39367 1.40012 1.41250 1.41929 1.43690 1.45046 1.45838 1.46474 1.46829 1.47558 1.48712 1.49057 1.51706 1.51995 1.52450 1.53266 1.53753 1.54494 1.54692 1.55593 1.56230 1.56794 1.58295 1.58576 1.59449 1.60746 1.62098 1.63253 1.64017 1.65149 1.67224 1.68863 1.69585 1.71702 1.73233 1.74231 1.77084 1.78933 1.80107 1.81851 1.84930 1.85377 1.85621 1.88101 1.90253 1.91811 1.95579 1.96718 2.00155 2.03080 2.07905 2.10038 2.12726 2.15805 2.19828 2.21552 2.24227 2.28809 2.30143 2.34396 2.39038 2.41496 2.42852 2.43694 2.45141 2.45668 2.49218 2.50760 2.53013 2.54806 2.56213 2.57249 2.57560 2.60314 2.61928 2.63007 2.64535 2.65276 2.66118 2.68415 2.69590 2.70260 2.72009 2.72598 2.73993 2.74932 2.77031 2.81016 2.82989 2.83860 2.84994 2.86455 2.87261 2.88241 2.90137 2.91225 2.91354 2.92881 2.93330 2.95183 2.95391 2.95723 2.98394 2.98763 3.00456 3.01116 3.02099 3.02677 3.04213 3.05102 3.05439 3.06567 3.09713 3.10338 3.11691 3.13866 3.15155 3.16882 3.17211 3.19052 3.19861 3.21486 3.23571 3.23966 3.24569 3.25235 3.25600 3.27468 3.28090 3.29446 3.31221 3.33084 3.33879 3.35680 3.36240 3.36715 3.38082 3.38279 3.38940 3.41393 3.42450 3.43752 3.44370 3.45379 3.46255 3.47039 3.48390 3.49020 3.50055 3.50843 3.51986 3.52106 3.53816 3.55591 3.56612 3.57918 3.59079 3.60345 3.61393 3.63907 3.64962 3.65794 3.67013 3.68276 3.69067 3.69615 3.71273 3.72726 3.73493 3.74281 3.75910 3.76583 3.77133 3.78204 3.79416 3.80383 3.80848 3.83273 3.84192 3.84750 3.85803 3.86735 3.88539 3.89325 3.91786 3.92467 3.93692 3.95382 3.95743 3.96198 3.98475 3.98667 3.99010 4.00027 4.00538 4.01440 4.02328 4.03236 4.03784 4.05917 4.06584 4.07293 4.09346 4.10305 4.11199 4.11302 4.12485 4.13066 4.14059 4.15305 4.16768 4.17288 4.18200 4.19447 4.19778 4.20568 4.21619 4.22767 4.23410 4.25239 4.25941 4.27281 4.27927 4.29210 4.31031 4.33031 4.33633 4.35427 4.36752 4.37647 4.38032 4.39580 4.40206 4.42126 4.43756 4.44529 4.47790 4.48579 4.49511 4.51176 4.53529 4.54193 4.55743 4.57466 4.58627 4.60401 4.62408 4.63189 4.65286 4.66202 4.67788 4.68057 4.70000 4.71229 4.71748 4.72456 4.76111 4.77243 4.79411 4.81099 4.83186 4.84078 4.85794 4.86970 4.88552 4.89537 4.91772 4.93362 4.93627 4.97069 4.98668 5.00984 5.01908 5.03490 5.04638 5.05259 5.05673 5.07042 5.09075 5.09643 5.12039 5.13324 5.14814 5.17452 5.18882 5.19774 5.20342 5.21938 5.23450 5.26076 5.26697 5.29168 5.30716 5.32674 5.34332 5.35790 5.37383 5.38860 5.40645 5.41219 5.42507 5.43868 5.46705 5.48406 5.51513 5.52955 5.55372 5.57340 5.59436 5.60128 5.61631 5.63420 5.63684 5.65571 5.66237 5.67123 5.69079 5.69950 5.72815 5.77328 5.78198 5.85326 5.89825 5.91095 5.96897 5.97943 6.21072 22.81980 23.25885 23.38865 23.42562 23.50028 23.55235 23.58043 23.60472 24.13510 -10.29604 -10.28983 -10.28856 -10.28166 -10.28124 -10.28058 -10.27900 -10.27535 -10.27465 -0.97629 -0.84852 -0.81834 -0.79717 -0.78544 -0.73251 -0.68462 -0.63705 -0.60194 -0.56810 -0.54297 -0.53572 -0.51797 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1.16200 1.17405 1.18326 1.19344 1.20088 1.21040 1.22102 1.22801 1.23238 1.24630 1.25110 1.25443 1.26709 1.29093 1.31339 1.31703 1.32249 1.33163 1.35247 1.35979 1.36381 1.38383 1.39452 1.40084 1.41304 1.41767 1.43694 1.44975 1.45639 1.46592 1.46802 1.47650 1.48677 1.49056 1.51463 1.51898 1.52646 1.53158 1.53513 1.54444 1.54676 1.55572 1.56186 1.56657 1.58279 1.58488 1.59523 1.60761 1.61838 1.62590 1.64264 1.64914 1.67068 1.68981 1.69423 1.71493 1.72902 1.74219 1.77404 1.78833 1.79860 1.81933 1.84898 1.85164 1.85627 1.87977 1.89757 1.91986 1.95427 1.96751 2.00121 2.03702 2.08261 2.10021 2.12717 2.16046 2.20051 2.21853 2.24291 2.28889 2.30510 2.34579 2.39145 2.41042 2.43329 2.43604 2.45496 2.45595 2.49402 2.50700 2.53343 2.54825 2.56064 2.57418 2.57713 2.60077 2.61863 2.62757 2.64415 2.65318 2.66250 2.68240 2.69670 2.70273 2.72155 2.72569 2.74130 2.74855 2.77016 2.80836 2.83069 2.83643 2.84886 2.86311 2.87160 2.87971 2.89866 2.90855 2.91461 2.93140 2.93394 2.95013 2.95207 2.95629 2.98287 2.98514 3.00122 3.00745 3.01777 3.02446 3.04135 3.04809 3.05398 3.06287 3.09324 3.10315 3.11952 3.13612 3.15099 3.16691 3.16962 3.18626 3.19698 3.21236 3.22274 3.22585 3.24422 3.25435 3.25775 3.27458 3.28284 3.29274 3.31475 3.33079 3.33782 3.35773 3.36349 3.36566 3.38434 3.38830 3.39659 3.41356 3.42677 3.43691 3.44348 3.45450 3.46162 3.47255 3.48667 3.48986 3.49784 3.51281 3.51721 3.51868 3.53820 3.55506 3.56410 3.57797 3.58837 3.60103 3.61171 3.63968 3.65055 3.65433 3.67093 3.67853 3.68936 3.69628 3.71264 3.72632 3.73503 3.74210 3.75797 3.76217 3.77139 3.77959 3.79229 3.80568 3.81219 3.83228 3.84570 3.85111 3.85989 3.86506 3.88660 3.89287 3.91842 3.92330 3.93667 3.95393 3.95772 3.96223 3.98473 3.98815 3.99072 3.99902 4.00882 4.01393 4.02480 4.03183 4.03728 4.05713 4.06321 4.07167 4.09794 4.10220 4.11198 4.11475 4.12531 4.13112 4.13725 4.15309 4.16662 4.17371 4.18311 4.19438 4.19987 4.20561 4.21703 4.22990 4.23398 4.25299 4.25876 4.27314 4.27947 4.29382 4.31095 4.33067 4.33773 4.35490 4.36880 4.37512 4.38254 4.39486 4.40334 4.42087 4.43726 4.44769 4.47604 4.48647 4.49550 4.51042 4.53634 4.54425 4.55986 4.57497 4.59114 4.60256 4.62470 4.63184 4.65152 4.66308 4.67543 4.67618 4.70121 4.71108 4.71795 4.72634 4.76182 4.77319 4.79252 4.81006 4.83164 4.84009 4.85948 4.86901 4.88422 4.89673 4.91841 4.93311 4.93584 4.97038 4.98833 5.01069 5.02118 5.03411 5.04040 5.04629 5.05489 5.06916 5.09074 5.09665 5.12174 5.13418 5.14917 5.17499 5.18559 5.19738 5.20674 5.21972 5.23342 5.25856 5.26704 5.29322 5.30682 5.32675 5.33417 5.35684 5.37141 5.38527 5.40425 5.41268 5.42200 5.43883 5.45709 5.48401 5.51476 5.53103 5.55489 5.57255 5.59481 5.60043 5.61412 5.63326 5.63448 5.65311 5.66078 5.66905 5.69021 5.70021 5.72883 5.77362 5.78126 5.85369 5.89889 5.91112 5.96844 5.97725 6.20887 22.83547 23.25039 23.39113 23.42637 23.50014 23.54101 23.58054 23.60516 24.13707 1-A. -0.4629 0.5762 -0.4695 0.8756 -61.0935 -59.7078 -57.5789 0.0592 -1.0524 0.8237 -1.6334 -0.2477 1.8811 0.0592 -1.0524 0.8237 -25.1937 3.1296 -2.8404 1.2387 -1.3790 -1.3280 -0.5070 0.0781 -1.2936 0.8764 -1807.9073 -337.2333 -257.4342 -3.1078 -30.0310 -1.0638 5.2958 -0.3908 -0.1883 -326.2267 -312.9309 -98.2782 -1.1731 -1.0232 -0.2670 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= 562 562 562 562 562 MxSgAt= 25 MxSgA2= 25. 1 open 1 0 1 -352.273513242886 -352.331201271826 -0.057688028940 -352.390523468650 -0.059322196825 -352.396694340570 -0.006170871919 -352.397447696995 -0.000753356425 -352.397719176150 -0.000271479155 -352.397763363891 -0.000044187741 -352.397771153668 -0.000007789777 -352.397672140628 0.000099013041 -352.397674910478 -0.000002769850 -352.397675198684 -0.000000288207 -352.397675318976 -0.000000120291 -352.397675474201 -0.000000155226 -352.397675504702 -0.000000030500 -352.397675508421 -0.000000003719 -352.397675508652 -0.000000000231 -352.397675508694 -0.000000000043 -352.397675508706 -0.000000000012 -352.397675509 18 0.8554 3.501584032870e+02 -1.747518089263e+03 5.790780380799e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423831554 LenY= 64423512894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8554 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 C C C H H H H C H H C H H H C C H H H C H H H C H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 -0.01590 0.04170 0.04033 0.00026 0.00180 -0.00033 0.00115 0.00230 0.00180 0.00122 0.04959 -0.00541 -0.00190 0.00045 0.22406 -0.05486 -0.01939 -0.01910 -0.01801 -0.24864 0.00600 0.00615 0.00608 -0.17204 0.00429 -8.93565 23.44010 22.66889 0.57180 4.01672 -0.72676 2.56258 1.29026 4.01398 2.72619 27.87653 -12.09340 -4.23858 0.99605 125.94297 -30.83526 -43.34160 -42.69445 -40.24231 -139.76022 13.40444 13.74941 13.59573 -96.70549 9.59688 -3.18846 8.36401 8.08882 0.20403 1.43326 -0.25932 0.91439 0.46040 1.43229 0.97277 9.94704 -4.31523 -1.51243 0.35542 44.93958 -11.00279 -15.46536 -15.23444 -14.35946 -49.86992 4.78304 4.90613 4.85130 -34.50692 3.42441 -2.98061 7.81878 7.56153 0.19073 1.33983 -0.24242 0.85478 0.43038 1.33892 0.90936 9.29861 -4.03392 -1.41384 0.33225 42.01005 -10.28554 -14.45720 -14.24134 -13.42339 -46.61899 4.47124 4.58631 4.53505 -32.25748 3.20117 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 0.008341 -0.019305 -0.002850 -0.001326 0.012371 -0.003848 0.004684 -0.012038 -0.008079 -0.002462 -0.024188 0.001490 -0.004047 -0.003336 -0.125343 0.184239 -0.004251 0.001984 -0.004943 -0.604239 -0.011086 0.002865 0.005258 -0.442013 -0.001057 -0.009871 0.016647 0.030914 -0.003349 -0.002968 -0.000349 -0.001819 0.012428 0.008692 -0.003269 0.045557 -0.000678 -0.000514 0.004345 0.378327 -0.096733 0.001045 0.002293 0.002155 0.324518 0.027269 -0.039977 0.014780 0.239747 0.010649 0.001530 0.002659 -0.028064 0.004675 -0.009403 0.004197 -0.002865 -0.000391 -0.000613 0.005731 -0.021370 -0.000812 0.004561 -0.001009 -0.252984 -0.087507 0.003207 -0.004277 0.002788 0.279721 -0.016183 0.037112 -0.020038 0.202265 -0.009592 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 -0.003695 -0.016198 -0.039301 0.000428 0.007709 -0.003120 -0.002680 -0.010005 0.004125 -0.006051 -0.011479 0.006470 0.002026 -0.002562 -0.544973 0.027912 0.007545 -0.006361 0.005381 -0.050822 0.012771 -0.013881 0.001964 -0.027004 0.000736 0.020169 0.018996 0.011152 0.009260 -0.000013 0.003647 -0.001903 -0.001900 0.005792 -0.006808 -0.001928 0.001528 -0.000641 0.000688 0.273250 0.056107 0.001540 -0.006588 -0.008146 -0.211016 0.020742 -0.010171 -0.013546 -0.216013 -0.011732 -0.001095 -0.022075 -0.007445 0.004232 0.001075 -0.002854 -0.001358 0.018429 0.008728 0.006577 -0.008371 -0.001850 -0.001714 0.000397 -0.403811 0.003197 0.004488 -0.001096 -0.005456 -0.011678 -0.027284 -0.010955 0.037886 -0.033617 -0.028743 -0.6402 -0.2595 0.7231 -0.0945 0.9607 0.261 0.7624 -0.0988 0.6396 -0.0159 -0.0098 0.0257 -2.138 -1.316 3.454 -0.763 -0.469 1.233 -0.713 -0.439 1.152 1 C 13 0.8906 0.0978 -0.4442 0.2663 0.6797 0.6835 -0.3688 0.7269 -0.5793 -0.0306 -0.0119 0.0425 -4.101 -1.596 5.697 -1.463 -0.57 2.033 -1.368 -0.532 1.9 2 C 13 -0.6138 -0.2851 0.7362 0.5647 0.4931 0.6618 -0.5516 0.822 -0.1416 -0.0345 -0.0241 0.0586 -4.627 -3.233 7.86 -1.651 -1.154 2.805 -1.543 -1.078 2.622 3 C 13 0.699 0.3949 -0.5962 -0.4545 0.889 0.0559 0.5521 0.2319 0.8009 -0.009 -0.0033 0.0123 -4.793 -1.762 6.555 -1.71 -0.629 2.339 -1.599 -0.588 2.186 4 H 1 0.0906 -0.2577 0.962 -0.374 0.8864 0.2727 0.923 0.3845 0.0161 -0.0097 -0.0059 0.0156 -5.171 -3.142 8.314 -1.845 -1.121 2.967 -1.725 -1.048 2.773 5 H 1 0.898 0.3853 -0.2123 -0.2169 0.8077 0.5483 0.3827 -0.4464 0.8089 -0.006 -0.0014 0.0075 -3.227 -0.773 4.0 -1.151 -0.276 1.427 -1.076 -0.258 1.334 6 H 1 0.317 0.6093 0.7269 0.1217 0.7339 -0.6683 0.9406 -0.3003 -0.1585 -0.0048 -0.001 0.0059 -2.579 -0.548 3.127 -0.92 -0.196 1.116 -0.86 -0.183 1.043 7 H 1 0.7195 0.5172 -0.4635 0.6556 -0.2857 0.699 -0.2291 0.8068 0.5446 -0.018 -0.0097 0.0277 -2.416 -1.302 3.718 -0.862 -0.465 1.327 -0.806 -0.434 1.24 8 C 13 0.8628 0.042 -0.5038 0.4288 -0.5884 0.6854 0.2677 0.8074 0.5257 -0.0113 -0.0045 0.0157 -6.008 -2.391 8.399 -2.144 -0.853 2.997 -2.004 -0.798 2.802 9 H 1 0.6711 0.7411 -0.0208 0.5671 -0.4951 0.6582 -0.4775 0.4535 0.7525 -0.0089 -0.0051 0.014 -4.766 -2.711 7.477 -1.701 -0.967 2.668 -1.59 -0.904 2.494 10 H 1 0.8482 0.189 0.4949 -0.5073 0.021 0.8615 -0.1524 0.9817 -0.1137 -0.0279 -0.0204 0.0483 -3.74 -2.743 6.483 -1.335 -0.979 2.313 -1.248 -0.915 2.162 11 C 13 -0.6027 0.7133 0.3578 0.2341 -0.2706 0.9338 0.7628 0.6466 -0.0039 -0.0071 1.0E-4 0.007 -3.774 0.057 3.717 -1.347 0.02 1.326 -1.259 0.019 1.24 12 H 1 0.9082 -0.4183 -0.0142 0.396 0.8478 0.3526 -0.1355 -0.3259 0.9357 -0.005 -3.0E-4 0.0053 -2.652 -0.15 2.801 -0.946 -0.053 1.0 -0.885 -0.05 0.934 13 H 1 0.9302 0.2864 -0.2294 0.2281 0.0382 0.9729 -0.2874 0.9573 0.0298 -0.0043 -8.0E-4 0.0051 -2.291 -0.444 2.736 -0.818 -0.159 0.976 -0.764 -0.148 0.912 14 H 1 0.8491 0.3556 -0.3907 0.1679 0.5196 0.8377 -0.5009 0.7769 -0.3815 -0.4793 -0.4487 0.928 -64.318 -60.213 124.531 -22.95 -21.486 44.436 -21.454 -20.085 41.539 15 C 13 -0.1961 0.7594 0.6204 -0.0879 -0.6438 0.7602 0.9766 0.0946 0.193 -0.1013 -0.0967 0.198 -13.597 -12.976 26.573 -4.852 -4.63 9.482 -4.536 -4.328 8.864 16 C 13 0.7915 -0.6004 0.1139 -0.4275 -0.4109 0.8053 0.4367 0.6861 0.5819 -0.0098 1.0E-4 0.0097 -5.204 0.053 5.151 -1.857 0.019 1.838 -1.736 0.018 1.718 17 H 1 0.5848 0.3632 0.7253 0.3194 0.7188 -0.6175 0.7456 -0.5928 -0.3043 -0.0101 4.0E-4 0.0097 -5.409 0.217 5.192 -1.93 0.077 1.853 -1.804 0.072 1.732 18 H 1 0.8679 -0.1694 0.4669 -0.151 0.8055 0.573 -0.4732 -0.5679 0.6735 -0.0104 -0.0027 0.0131 -5.536 -1.459 6.995 -1.975 -0.521 2.496 -1.847 -0.487 2.333 19 H 1 0.9739 0.0532 0.2206 -0.1504 0.8791 0.4523 -0.1699 -0.4737 0.8642 -0.6548 0.3272 0.3276 -87.869 43.908 43.961 -31.354 15.667 15.686 -29.31 14.646 14.664 20 C 13 -0.5695 0.3717 0.7332 0.82 0.1943 0.5384 0.0576 0.9078 -0.4154 -0.0461 0.0056 0.0406 -24.61 2.967 21.643 -8.781 1.059 7.723 -8.209 0.99 7.219 21 H 1 0.299 0.9407 0.1601 0.9267 -0.3263 0.1863 -0.2275 -0.0927 0.9694 -0.0463 0.0057 0.0405 -24.679 3.045 21.634 -8.806 1.086 7.719 -8.232 1.016 7.216 22 H 1 0.2323 -0.512 0.827 0.9578 0.2683 -0.1029 -0.1692 0.816 0.5527 -0.0473 0.0073 0.04 -25.237 3.875 21.362 -9.005 1.383 7.622 -8.418 1.293 7.125 23 H 1 0.9552 0.0475 0.2922 -0.1883 0.8592 0.4758 -0.2284 -0.5095 0.8296 -0.5094 0.227 0.2824 -68.36 30.468 37.893 -24.393 10.872 13.521 -22.803 10.163 12.64 24 C 13 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 C C C H H H H C H H C H H H C C H H H C H H H C H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 -0.01590 0.04170 0.04033 0.00026 0.00180 -0.00033 0.00115 0.00230 0.00180 0.00122 0.04959 -0.00541 -0.00190 0.00045 0.22406 -0.05486 -0.01939 -0.01910 -0.01801 -0.24864 0.00600 0.00615 0.00608 -0.17204 0.00429 -8.93565 23.44010 22.66889 0.57180 4.01672 -0.72676 2.56258 1.29026 4.01398 2.72619 27.87653 -12.09340 -4.23858 0.99605 125.94297 -30.83526 -43.34160 -42.69445 -40.24231 -139.76022 13.40444 13.74941 13.59573 -96.70549 9.59688 -3.18846 8.36401 8.08882 0.20403 1.43326 -0.25932 0.91439 0.46040 1.43229 0.97277 9.94704 -4.31523 -1.51243 0.35542 44.93958 -11.00279 -15.46536 -15.23444 -14.35946 -49.86992 4.78304 4.90613 4.85130 -34.50692 3.42441 -2.98061 7.81878 7.56153 0.19073 1.33983 -0.24242 0.85478 0.43038 1.33892 0.90936 9.29861 -4.03392 -1.41384 0.33225 42.01005 -10.28554 -14.45720 -14.24134 -13.42339 -46.61899 4.47124 4.58631 4.53505 -32.25748 3.20117 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 0.008341 -0.019305 -0.002850 -0.001326 0.012371 -0.003848 0.004684 -0.012038 -0.008079 -0.002462 -0.024188 0.001490 -0.004047 -0.003336 -0.125343 0.184239 -0.004251 0.001984 -0.004943 -0.604239 -0.011086 0.002865 0.005258 -0.442013 -0.001057 -0.009871 0.016647 0.030914 -0.003349 -0.002968 -0.000349 -0.001819 0.012428 0.008692 -0.003269 0.045557 -0.000678 -0.000514 0.004345 0.378327 -0.096733 0.001045 0.002293 0.002155 0.324518 0.027269 -0.039977 0.014780 0.239747 0.010649 0.001530 0.002659 -0.028064 0.004675 -0.009403 0.004197 -0.002865 -0.000391 -0.000613 0.005731 -0.021370 -0.000812 0.004561 -0.001009 -0.252984 -0.087507 0.003207 -0.004277 0.002788 0.279721 -0.016183 0.037112 -0.020038 0.202265 -0.009592 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 -0.003695 -0.016198 -0.039301 0.000428 0.007709 -0.003120 -0.002680 -0.010005 0.004125 -0.006051 -0.011479 0.006470 0.002026 -0.002562 -0.544973 0.027912 0.007545 -0.006361 0.005381 -0.050822 0.012771 -0.013881 0.001964 -0.027004 0.000736 0.020169 0.018996 0.011152 0.009260 -0.000013 0.003647 -0.001903 -0.001900 0.005792 -0.006808 -0.001928 0.001528 -0.000641 0.000688 0.273250 0.056107 0.001540 -0.006588 -0.008146 -0.211016 0.020742 -0.010171 -0.013546 -0.216013 -0.011732 -0.001095 -0.022075 -0.007445 0.004232 0.001075 -0.002854 -0.001358 0.018429 0.008728 0.006577 -0.008371 -0.001850 -0.001714 0.000397 -0.403811 0.003197 0.004488 -0.001096 -0.005456 -0.011678 -0.027284 -0.010955 0.037886 -0.033617 -0.028743 -0.6402 -0.2595 0.7231 -0.0945 0.9607 0.261 0.7624 -0.0988 0.6396 -0.0159 -0.0098 0.0257 -2.138 -1.316 3.454 -0.763 -0.469 1.233 -0.713 -0.439 1.152 1 C 13 0.8906 0.0978 -0.4442 0.2663 0.6797 0.6835 -0.3688 0.7269 -0.5793 -0.0306 -0.0119 0.0425 -4.101 -1.596 5.697 -1.463 -0.57 2.033 -1.368 -0.532 1.9 2 C 13 -0.6138 -0.2851 0.7362 0.5647 0.4931 0.6618 -0.5516 0.822 -0.1416 -0.0345 -0.0241 0.0586 -4.627 -3.233 7.86 -1.651 -1.154 2.805 -1.543 -1.078 2.622 3 C 13 0.699 0.3949 -0.5962 -0.4545 0.889 0.0559 0.5521 0.2319 0.8009 -0.009 -0.0033 0.0123 -4.793 -1.762 6.555 -1.71 -0.629 2.339 -1.599 -0.588 2.186 4 H 1 0.0906 -0.2577 0.962 -0.374 0.8864 0.2727 0.923 0.3845 0.0161 -0.0097 -0.0059 0.0156 -5.171 -3.142 8.314 -1.845 -1.121 2.967 -1.725 -1.048 2.773 5 H 1 0.898 0.3853 -0.2123 -0.2169 0.8077 0.5483 0.3827 -0.4464 0.8089 -0.006 -0.0014 0.0075 -3.227 -0.773 4.0 -1.151 -0.276 1.427 -1.076 -0.258 1.334 6 H 1 0.317 0.6093 0.7269 0.1217 0.7339 -0.6683 0.9406 -0.3003 -0.1585 -0.0048 -0.001 0.0059 -2.579 -0.548 3.127 -0.92 -0.196 1.116 -0.86 -0.183 1.043 7 H 1 0.7195 0.5172 -0.4635 0.6556 -0.2857 0.699 -0.2291 0.8068 0.5446 -0.018 -0.0097 0.0277 -2.416 -1.302 3.718 -0.862 -0.465 1.327 -0.806 -0.434 1.24 8 C 13 0.8628 0.042 -0.5038 0.4288 -0.5884 0.6854 0.2677 0.8074 0.5257 -0.0113 -0.0045 0.0157 -6.008 -2.391 8.399 -2.144 -0.853 2.997 -2.004 -0.798 2.802 9 H 1 0.6711 0.7411 -0.0208 0.5671 -0.4951 0.6582 -0.4775 0.4535 0.7525 -0.0089 -0.0051 0.014 -4.766 -2.711 7.477 -1.701 -0.967 2.668 -1.59 -0.904 2.494 10 H 1 0.8482 0.189 0.4949 -0.5073 0.021 0.8615 -0.1524 0.9817 -0.1137 -0.0279 -0.0204 0.0483 -3.74 -2.743 6.483 -1.335 -0.979 2.313 -1.248 -0.915 2.162 11 C 13 -0.6027 0.7133 0.3578 0.2341 -0.2706 0.9338 0.7628 0.6466 -0.0039 -0.0071 1.0E-4 0.007 -3.774 0.057 3.717 -1.347 0.02 1.326 -1.259 0.019 1.24 12 H 1 0.9082 -0.4183 -0.0142 0.396 0.8478 0.3526 -0.1355 -0.3259 0.9357 -0.005 -3.0E-4 0.0053 -2.652 -0.15 2.801 -0.946 -0.053 1.0 -0.885 -0.05 0.934 13 H 1 0.9302 0.2864 -0.2294 0.2281 0.0382 0.9729 -0.2874 0.9573 0.0298 -0.0043 -8.0E-4 0.0051 -2.291 -0.444 2.736 -0.818 -0.159 0.976 -0.764 -0.148 0.912 14 H 1 0.8491 0.3556 -0.3907 0.1679 0.5196 0.8377 -0.5009 0.7769 -0.3815 -0.4793 -0.4487 0.928 -64.318 -60.213 124.531 -22.95 -21.486 44.436 -21.454 -20.085 41.539 15 C 13 -0.1961 0.7594 0.6204 -0.0879 -0.6438 0.7602 0.9766 0.0946 0.193 -0.1013 -0.0967 0.198 -13.597 -12.976 26.573 -4.852 -4.63 9.482 -4.536 -4.328 8.864 16 C 13 0.7915 -0.6004 0.1139 -0.4275 -0.4109 0.8053 0.4367 0.6861 0.5819 -0.0098 1.0E-4 0.0097 -5.204 0.053 5.151 -1.857 0.019 1.838 -1.736 0.018 1.718 17 H 1 0.5848 0.3632 0.7253 0.3194 0.7188 -0.6175 0.7456 -0.5928 -0.3043 -0.0101 4.0E-4 0.0097 -5.409 0.217 5.192 -1.93 0.077 1.853 -1.804 0.072 1.732 18 H 1 0.8679 -0.1694 0.4669 -0.151 0.8055 0.573 -0.4732 -0.5679 0.6735 -0.0104 -0.0027 0.0131 -5.536 -1.459 6.995 -1.975 -0.521 2.496 -1.847 -0.487 2.333 19 H 1 0.9739 0.0532 0.2206 -0.1504 0.8791 0.4523 -0.1699 -0.4737 0.8642 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4.43756 4.44529 4.47790 4.48579 4.49511 4.51176 4.53529 4.54193 4.55743 4.57466 4.58627 4.60401 4.62408 4.63189 4.65286 4.66202 4.67788 4.68057 4.70000 4.71229 4.71748 4.72456 4.76111 4.77243 4.79411 4.81099 4.83186 4.84078 4.85794 4.86970 4.88552 4.89537 4.91772 4.93362 4.93627 4.97069 4.98668 5.00984 5.01908 5.03490 5.04638 5.05259 5.05673 5.07042 5.09075 5.09643 5.12039 5.13324 5.14814 5.17452 5.18882 5.19774 5.20342 5.21938 5.23450 5.26076 5.26697 5.29168 5.30716 5.32674 5.34332 5.35790 5.37383 5.38860 5.40645 5.41219 5.42507 5.43868 5.46705 5.48406 5.51513 5.52955 5.55372 5.57340 5.59436 5.60128 5.61631 5.63420 5.63684 5.65571 5.66237 5.67123 5.69079 5.69950 5.72815 5.77328 5.78198 5.85326 5.89825 5.91095 5.96897 5.97943 6.21072 22.81980 23.25885 23.38865 23.42562 23.50028 23.55235 23.58043 23.60472 24.13510 -10.29604 -10.28983 -10.28856 -10.28166 -10.28124 -10.28058 -10.27900 -10.27535 -10.27465 -0.97629 -0.84852 -0.81834 -0.79717 -0.78544 -0.73251 -0.68462 -0.63705 -0.60194 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1.11554 1.12935 1.13800 1.15200 1.16200 1.17405 1.18326 1.19344 1.20088 1.21040 1.22102 1.22801 1.23238 1.24630 1.25110 1.25443 1.26709 1.29093 1.31339 1.31703 1.32249 1.33163 1.35247 1.35979 1.36381 1.38383 1.39452 1.40084 1.41304 1.41767 1.43694 1.44975 1.45639 1.46592 1.46802 1.47650 1.48677 1.49056 1.51463 1.51898 1.52646 1.53158 1.53513 1.54444 1.54676 1.55572 1.56186 1.56657 1.58279 1.58488 1.59523 1.60761 1.61838 1.62590 1.64264 1.64914 1.67068 1.68981 1.69423 1.71493 1.72902 1.74219 1.77404 1.78833 1.79860 1.81933 1.84898 1.85164 1.85627 1.87977 1.89757 1.91986 1.95427 1.96751 2.00121 2.03702 2.08261 2.10021 2.12717 2.16046 2.20051 2.21853 2.24291 2.28889 2.30510 2.34579 2.39145 2.41042 2.43329 2.43604 2.45496 2.45595 2.49402 2.50700 2.53343 2.54825 2.56064 2.57418 2.57713 2.60077 2.61863 2.62757 2.64415 2.65318 2.66250 2.68240 2.69670 2.70273 2.72155 2.72569 2.74130 2.74855 2.77016 2.80836 2.83069 2.83643 2.84886 2.86311 2.87160 2.87971 2.89866 2.90855 2.91461 2.93140 2.93394 2.95013 2.95207 2.95629 2.98287 2.98514 3.00122 3.00745 3.01777 3.02446 3.04135 3.04809 3.05398 3.06287 3.09324 3.10315 3.11952 3.13612 3.15099 3.16691 3.16962 3.18626 3.19698 3.21236 3.22274 3.22585 3.24422 3.25435 3.25775 3.27458 3.28284 3.29274 3.31475 3.33079 3.33782 3.35773 3.36349 3.36566 3.38434 3.38830 3.39659 3.41356 3.42677 3.43691 3.44348 3.45450 3.46162 3.47255 3.48667 3.48986 3.49784 3.51281 3.51721 3.51868 3.53820 3.55506 3.56410 3.57797 3.58837 3.60103 3.61171 3.63968 3.65055 3.65433 3.67093 3.67853 3.68936 3.69628 3.71264 3.72632 3.73503 3.74210 3.75797 3.76217 3.77139 3.77959 3.79229 3.80568 3.81219 3.83228 3.84570 3.85111 3.85989 3.86506 3.88660 3.89287 3.91842 3.92330 3.93667 3.95393 3.95772 3.96223 3.98473 3.98815 3.99072 3.99902 4.00882 4.01393 4.02480 4.03183 4.03728 4.05713 4.06321 4.07167 4.09794 4.10220 4.11198 4.11475 4.12531 4.13112 4.13725 4.15309 4.16662 4.17371 4.18311 4.19438 4.19987 4.20561 4.21703 4.22990 4.23398 4.25299 4.25876 4.27314 4.27947 4.29382 4.31095 4.33067 4.33773 4.35490 4.36880 4.37512 4.38254 4.39486 4.40334 4.42087 4.43726 4.44769 4.47604 4.48647 4.49550 4.51042 4.53634 4.54425 4.55986 4.57497 4.59114 4.60256 4.62470 4.63184 4.65152 4.66308 4.67543 4.67618 4.70121 4.71108 4.71795 4.72634 4.76182 4.77319 4.79252 4.81006 4.83164 4.84009 4.85948 4.86901 4.88422 4.89673 4.91841 4.93311 4.93584 4.97038 4.98833 5.01069 5.02118 5.03411 5.04040 5.04629 5.05489 5.06916 5.09074 5.09665 5.12174 5.13418 5.14917 5.17499 5.18559 5.19738 5.20674 5.21972 5.23342 5.25856 5.26704 5.29322 5.30682 5.32675 5.33417 5.35684 5.37141 5.38527 5.40425 5.41268 5.42200 5.43883 5.45709 5.48401 5.51476 5.53103 5.55489 5.57255 5.59481 5.60043 5.61412 5.63326 5.63448 5.65311 5.66078 5.66905 5.69021 5.70021 5.72883 5.77362 5.78126 5.85369 5.89889 5.91112 5.96844 5.97725 6.20887 22.83547 23.25039 23.39113 23.42637 23.50014 23.54101 23.58054 23.60516 24.13707 1-A. -0.4629 0.5762 -0.4695 0.8756 -61.0935 -59.7078 -57.5789 0.0592 -1.0524 0.8237 -1.6334 -0.2477 1.8811 0.0592 -1.0524 0.8237 -25.1937 3.1296 -2.8404 1.2387 -1.3790 -1.3280 -0.5070 0.0781 -1.2936 0.8764 -1807.9073 -337.2333 -257.4342 -3.1078 -30.0310 -1.0638 5.2958 -0.3908 -0.1883 -326.2267 -312.9309 -98.2782 -1.1731 -1.0232 -0.2670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-352.3976755 S2=0.855373 S2-1=0. S2A=0.153811 RMSD=6.580e-09 Dipole=-0.1821086,0.2266813,-0.1847088 Quadrupole=-1.2143962,-0.1841926,1.3985888,0.0440087,-0.7824382,0.6123882 PG=C01 [X(C9H16)] 0 -1.872989 -1.321145 -0.212122 0 -1.482802 1.062425 0.287286 0 -2.532332 0.104614 -0.339758 0 -1.800821 -1.839353 -1.178966 0 -2.443496 -1.961435 0.478525 0 -2.753764 0.36861 -1.385367 0 -3.479777 0.154712 0.217955 0 -0.865792 0.157579 1.374071 0 0.005131 0.610054 1.873025 0 -1.585331 -0.173553 2.138039 0 -0.268061 1.202306 -0.661506 0 0.449288 1.943907 -0.265611 0 -0.549082 1.529843 -1.674719 0 -1.908822 2.022436 0.616484 0 -0.525304 -0.909209 0.343986 0 2.153178 -0.188587 -0.22729 0 1.955898 0.269552 0.74197 0 2.266279 -1.268149 -0.308544 0 2.354102 0.442013 -1.093927 0 4.098727 -0.070556 0.20752 0 4.626575 -0.494019 -0.654758 0 4.31176 0.994599 0.354894 0 4.234984 -0.661311 1.120555 0 0.298318 -0.239416 -0.661198 0 0.299417 -0.725958 -1.645497