Gaussian 16 GINC-IRENE4432 PENASFRA h_xanthene ES64L-G16RevC.02 28-Feb-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 244.9989999999999 0 1 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;/rC:-2.0982,1.4254,1.0256;-.7406,1.2921,1.341;.1843,2.2706,1.0024;-.2435,3.4434,.3933;-1.5906,3.6517,.107;-2.4783,2.6191,.4046;-.3982,.3898,1.8379;1.2353,2.1314,1.2285;.4843,4.2109,.1604;-2.1616,4.9644,-.4202;-3.8158,2.776,.1327;-1.1067,5.8016,-1.1465;-1.5332,6.7475,-1.4859;-.2871,6.0569,-.4719;-.6963,5.2734,-2.0108;-2.6923,5.7748,.7867;-1.8721,6.0116,1.4704;-3.1446,6.7091,.4419;-3.4478,5.2119,1.3397;-3.3466,4.6241,-1.3195;-4.1548,3.5583,-.9438;-3.6913,5.345,-2.4635;-5.3293,3.211,-1.6377;-4.8281,5.0123,-3.1813;-3.0739,6.1691,-2.7964;-5.6468,3.968,-2.7668;-5.0918,5.5772,-4.0682;-6.5384,3.7365,-3.3351;-3.0771,.2245,1.3176;-6.0874,2.1024,-1.2221;-6.6553,2.1678,.1183;-7.5316,2.8346,.1556;-6.9701,1.1655,.4202;-5.9136,2.5172,.8323;-7.0222,1.5521,-2.1819;-7.3614,.5806,-1.8151;-7.9132,2.1835,-2.3361;-6.5305,1.3988,-3.1442;-3.8017,-.202,.4896;-3.0365,-.2988,2.3744; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_xanthene.log nprocshared=128 mem=30GB chk=h_xanthene.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 h_xanthene Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 31 35 32 33 34 36 37 38 1.4002 1.3983 1.5766 1.3883 1.0855 1.389 1.084 1.3929 1.0831 1.3939 1.5254 1.3738 1.5302 1.5476 1.5259 1.3733 1.0917 1.0918 1.0929 1.0938 1.0937 1.0924 1.3894 1.3955 1.4076 1.385 1.0822 1.3959 1.4059 1.3902 1.0841 1.0823 1.18 1.18 1.4572 1.4483 1.1017 1.0931 1.0872 1.0925 1.1029 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 39 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 23 23 23 35 35 35 23 23 23 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 39 40 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 38 -2.6432 179.0678 174.4454 -3.8436 -0.5311 -177.8827 -177.4538 5.1946 -128.5228 47.9071 48.32 -135.2501 3.1522 -178.0273 -178.558 0.2625 -0.4281 178.243 -179.2533 -0.5822 -2.563 173.1535 178.7781 -5.5053 3.0871 -179.6316 -172.8916 4.3897 24.1867 -95.5309 148.0208 -160.1267 80.1557 -36.2926 -151.1617 31.3725 -178.2432 -60.5641 60.5977 -58.8973 58.7818 179.9436 60.5217 178.2008 -60.6374 62.1723 -177.8877 -57.8597 -59.7128 60.2272 -179.7448 178.3229 -61.7372 58.2908 36.8401 -145.5107 160.6449 -21.7058 -79.5854 98.0638 -30.7923 148.2782 -5.7133 175.2729 176.4991 -2.5147 -176.354 3.5536 1.28 -178.8124 -177.3183 -0.4101 1.7277 178.6359 0.6497 179.8842 -179.2587 -0.0242 0.2885 179.7976 -176.5176 2.9915 62.1589 -161.5622 -121.1231 15.1557 -1.4558 179.0329 179.3066 -0.2047 75.8858 -164.3621 -45.7036 -62.4174 57.3347 175.9932 167.152 -73.2329 48.9521 -54.6904 64.9247 -172.8903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00268 0.00415 0.00430 0.00876 0.01013 0.01141 0.01335 0.01562 0.01741 0.01857 0.01921 0.01973 0.02077 0.02128 0.02166 0.02180 0.02208 0.02221 0.02228 0.02239 0.02256 0.02332 0.02460 0.02649 0.02820 0.05090 0.05223 0.05401 0.05473 0.05583 0.05637 0.06144 0.07192 0.07292 0.07632 0.07714 0.08520 0.14048 0.14549 0.15906 0.15943 0.15947 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16018 0.16060 0.16074 0.16081 0.16144 0.16459 0.17800 0.20341 0.21053 0.21525 0.22114 0.22296 0.23321 0.23450 0.24293 0.24422 0.24862 0.25530 0.26037 0.26306 0.27735 0.28189 0.29136 0.29587 0.33223 0.33365 0.33493 0.33979 0.34383 0.34392 0.34452 0.34480 0.34526 0.34533 0.34621 0.34659 0.35000 0.35381 0.35497 0.35513 0.35648 0.35682 0.35945 0.36828 0.37714 0.38681 0.40644 0.42446 0.43254 0.44462 0.45515 0.45592 0.46127 0.46394 0.46669 0.46994 0.47328 0.47698 0.48823 0.49870 0.50942 -2.77631009e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.65608 2.65831 2.90850 2.61591 2.05039 2.63083 2.04771 2.63065 2.04741 2.63624 2.88278 2.57368 2.89164 2.92420 2.88435 2.59742 2.06267 2.06333 2.06532 2.06698 2.06653 2.06448 2.62407 2.63688 2.65987 2.61734 2.04492 2.63921 2.65622 2.62705 2.04872 2.04497 2.25274 2.26356 2.75658 2.73892 2.08247 2.06450 2.05418 2.06367 2.08442 2.06253 2.03663 2.09756 2.14857 2.12212 2.06776 2.09321 2.08527 2.10583 2.09206 2.12334 2.07187 2.08789 2.04755 2.16903 2.06435 2.15085 2.04338 2.08887 1.95676 1.88651 1.87594 1.89740 1.95795 1.88682 2.05569 1.93039 1.93162 1.94962 1.85659 1.89578 1.89697 1.92222 1.92053 1.94192 1.89862 1.89016 1.88940 2.05262 2.16580 2.06407 2.10090 2.03439 2.14767 2.09644 2.10089 2.08585 2.03804 2.09631 2.14768 2.10695 2.09183 2.08433 2.11244 2.09035 2.08036 2.13202 2.06290 2.08824 2.02839 2.03334 1.95159 1.94631 1.90177 1.93230 1.89193 1.90488 1.88520 1.89251 1.97772 1.92560 1.88091 1.88695 1.89763 -0.01913 3.13715 3.09218 -0.03472 -0.00946 -3.13675 -3.11981 0.03609 -3.07546 0.05866 0.03383 -3.11523 0.02336 -3.12562 -3.13314 0.00108 0.00118 3.12825 -3.13309 -0.00603 -0.02798 3.04010 3.12827 -0.08683 0.03241 -3.12385 -3.04022 0.08671 0.42237 -1.66861 2.58185 -2.79338 1.39882 -0.63391 -2.62281 0.53256 -3.11528 -1.06224 1.05402 -1.03067 1.02237 3.13863 1.05506 3.10810 -1.05883 1.08655 -3.10366 -1.00960 -1.04141 1.05157 -3.13755 3.11219 -1.07802 1.01605 0.63851 -2.54391 2.79726 -0.38516 -1.39401 1.70675 -0.52624 2.59307 -0.10365 3.06172 3.07633 -0.04148 -3.08003 0.05997 0.02048 -3.12270 -3.08993 0.00158 0.02872 3.12024 0.01155 3.13970 -3.12847 -0.00031 0.00484 3.13838 -3.08507 0.04847 1.07735 -2.84771 -2.11759 0.24053 -0.02460 3.12500 3.13038 -0.00321 1.27932 -2.91613 -0.84522 -1.11408 0.97365 3.04456 2.93581 -1.25999 0.87235 -0.95625 1.13114 -3.01971 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00004 0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00014 0.00014 0.00014 0.00016 0.00016 0.00016 0.00015 0.00015 0.00015 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00003 -0.00005 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00009 0.00009 0.00009 -0.00006 -0.00006 -0.00007 -0.00010 -0.00009 -0.00010 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00003 -0.00004 -0.00001 -0.00005 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00007 -0.00002 -0.00018 -0.00014 0.00009 0.00012 0.00021 0.00023 0.00027 0.00023 0.00014 0.00011 0.00001 0.00000 -0.00003 -0.00004 0.00002 0.00001 0.00003 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00008 -0.00005 -0.00007 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00003 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 -0.00007 -0.00003 0.00000 0.00004 0.00000 0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 -0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00007 0.00003 0.00006 0.00002 -0.00001 0.00002 -0.00000 0.00002 -0.00008 -0.00008 -0.00009 -0.00002 -0.00002 -0.00003 -0.00009 -0.00008 -0.00009 -0.00013 -0.00013 -0.00014 2.65609 2.65832 2.90848 2.61590 2.05039 2.63083 2.04771 2.63065 2.04741 2.63624 2.88278 2.57367 2.89164 2.92420 2.88435 2.59743 2.06267 2.06333 2.06532 2.06698 2.06653 2.06448 2.62407 2.63689 2.65986 2.61734 2.04491 2.63920 2.65621 2.62705 2.04872 2.04498 2.25274 2.26357 2.75658 2.73891 2.08247 2.06450 2.05418 2.06367 2.08442 2.06253 2.03663 2.09752 2.14861 2.12213 2.06775 2.09321 2.08527 2.10583 2.09207 2.12333 2.07187 2.08789 2.04756 2.16901 2.06436 2.15084 2.04338 2.08887 1.95675 1.88651 1.87595 1.89741 1.95795 1.88682 2.05569 1.93039 1.93163 1.94962 1.85658 1.89578 1.89697 1.92222 1.92053 1.94192 1.89862 1.89016 1.88940 2.05263 2.16580 2.06406 2.10090 2.03440 2.14766 2.09645 2.10089 2.08585 2.03806 2.09631 2.14766 2.10694 2.09183 2.08433 2.11244 2.09035 2.08038 2.13208 2.06287 2.08821 2.02838 2.03329 1.95161 1.94632 1.90177 1.93230 1.89193 1.90487 1.88520 1.89251 1.97772 1.92560 1.88092 1.88696 1.89763 -0.01920 3.13713 3.09200 -0.03486 -0.00937 -3.13664 -3.11959 0.03632 -3.07520 0.05889 0.03398 -3.11512 0.02337 -3.12561 -3.13317 0.00103 0.00120 3.12826 -3.13305 -0.00600 -0.02798 3.04009 3.12828 -0.08683 0.03235 -3.12393 -3.04027 0.08664 0.42246 -1.66852 2.58193 -2.79331 1.39890 -0.63383 -2.62278 0.53261 -3.11529 -1.06225 1.05401 -1.03069 1.02235 3.13861 1.05505 3.10809 -1.05884 1.08665 -3.10356 -1.00949 -1.04129 1.05168 -3.13744 3.11231 -1.07790 1.01617 0.63845 -2.54398 2.79720 -0.38523 -1.39407 1.70668 -0.52627 2.59308 -0.10361 3.06172 3.07637 -0.04148 -3.08003 0.05998 0.02048 -3.12270 -3.08997 0.00153 0.02872 3.12022 0.01156 3.13971 -3.12846 -0.00032 0.00485 3.13836 -3.08505 0.04846 1.07741 -2.84768 -2.11754 0.24056 -0.02461 3.12502 3.13038 -0.00318 1.27924 -2.91621 -0.84531 -1.11411 0.97363 3.04453 2.93572 -1.26007 0.87226 -0.95638 1.13101 -3.01985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000965 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.232295e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 31 35 32 33 34 36 37 38 1.4055 1.4067 1.5391 1.3843 1.085 1.3922 1.0836 1.3921 1.0834 1.395 1.5255 1.3619 1.5302 1.5474 1.5263 1.3745 1.0915 1.0919 1.0929 1.0938 1.0936 1.0925 1.3886 1.3954 1.4075 1.385 1.0821 1.3966 1.4056 1.3902 1.0841 1.0822 1.1921 1.1978 1.4587 1.4494 1.102 1.0925 1.087 1.092 1.103 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 39 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 40 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38 116.6905 120.1814 123.1039 121.5885 118.4741 119.932 119.4774 120.655 119.8662 121.6582 118.7092 119.6275 117.3161 124.2762 118.2786 123.2347 117.077 119.6833 112.1141 108.0891 107.4837 108.7133 112.1823 108.1068 117.7826 110.6034 110.6739 111.705 106.3746 108.6201 108.6883 110.1351 110.0383 111.2641 108.7831 108.2982 108.2544 117.6066 124.091 118.2625 120.3728 116.5618 123.0523 120.1171 120.3723 119.5105 116.7709 120.1098 123.053 120.7192 119.8529 119.4234 121.0342 119.7684 119.1958 122.1557 118.1954 119.6475 116.2183 116.5018 111.8178 111.5156 108.9635 110.7126 108.3998 109.1413 108.014 108.4329 113.3149 110.329 107.7684 108.1143 108.7265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 23 23 23 35 35 35 23 23 23 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 39 40 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 -1.0962 179.7455 177.1688 -1.9895 -0.5421 -179.7226 -178.7517 2.0679 -176.2111 3.3608 1.9384 -178.4897 1.3382 -179.0846 -179.5155 0.0617 0.0677 179.2353 -179.5128 -0.3453 -1.6034 174.1849 179.2366 -4.9752 1.8567 -178.9832 -174.1918 4.9683 24.2002 -95.6044 147.9292 -160.0492 80.1463 -36.3201 -150.2757 30.5133 -178.4925 -60.8618 60.3907 -59.0532 58.5775 179.83 60.4504 178.0812 -60.6663 62.2546 -177.8268 -57.8456 -59.6682 60.2504 -179.7684 178.3156 -61.7658 58.2155 36.5837 -145.7555 160.2712 -22.068 -79.871 97.7898 -30.1513 148.5721 -5.9386 175.4237 176.2608 -2.3769 -176.4729 3.4362 1.1736 -178.9173 -177.0402 0.0906 1.6458 178.7765 0.6619 179.8918 -179.2479 -0.018 0.2773 179.8157 -176.7613 2.7771 61.7273 -163.162 -121.3291 13.7815 -1.4094 179.0495 179.3574 -0.1837 73.2997 -167.0819 -48.4278 -63.8324 55.7861 174.4402 168.2096 -72.1919 49.9819 -54.789 64.8094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 5 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.9989999999999 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2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 30 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88481 0.23449 0.22319 0.18199 0.74717 0.54027 0.52305 0.45988 0.47013 0.19671 0.19707 0.35430 -0.13038 -0.17381 -0.22986 -0.04786 0.00596 0.00770 0.00731 0.01769 0.01482 1.10450 0.88463 0.23716 0.22252 0.17174 0.76350 0.53378 0.50904 0.42954 0.45865 0.16241 0.26547 0.32687 -0.05814 -0.00011 0.20034 0.01750 0.00434 0.01270 0.00741 0.01863 0.01829 1.10436 0.88472 0.23128 0.22666 0.18479 0.75123 0.52012 0.51594 0.45948 0.44412 0.24604 0.19066 0.33852 0.32250 0.10225 0.12480 0.03585 0.00630 0.00686 0.00931 0.02000 0.01503 1.10445 0.88464 0.23435 0.22575 0.17551 0.75992 0.52681 0.51332 0.43782 0.46446 0.20120 0.24794 0.31399 -0.18225 0.08226 0.14379 0.03066 0.00704 0.01088 0.00671 0.01453 0.02033 1.10437 0.88474 0.23591 0.21836 0.18490 0.75231 0.52761 0.50823 0.46262 0.38780 0.19019 0.18067 0.35030 -0.37980 -0.04818 -0.08329 0.08303 0.00605 0.01226 0.00888 0.01682 0.02283 1.10463 0.88453 0.18907 0.24088 0.18583 0.76740 0.45935 0.53880 0.46240 0.44363 0.00464 0.20468 0.29752 0.05802 0.10308 0.07916 -0.15536 0.01192 0.02406 0.01218 0.03683 0.03624 0.27282 0.48837 0.02869 -0.05993 0.00510 0.01206 0.00717 0.27215 0.49422 0.02466 -0.05465 0.01395 0.00465 0.00617 0.27305 0.49083 0.04785 -0.01356 0.00908 0.01042 0.00585 1.10445 0.88498 0.20752 0.20496 0.20699 0.72645 0.50838 0.50675 0.51150 0.52872 0.28441 0.25182 0.28729 -0.34048 0.04918 0.16721 -0.01273 0.01313 0.01937 0.01880 0.01586 0.01677 1.08448 0.90860 0.29945 0.35666 0.31898 0.98786 0.65373 0.74603 0.68514 0.85604 0.41852 0.56200 0.48843 -0.10492 -0.09701 -0.06956 -0.07326 0.00366 0.00256 0.00316 0.00435 0.00219 1.10426 0.88495 0.21367 0.21588 0.21712 0.73268 0.50610 0.51107 0.51156 0.49410 0.29438 0.32298 0.32240 0.13398 -0.06481 0.03192 -0.03561 0.00508 0.01323 0.00949 0.00732 0.00948 0.27233 0.47873 0.05942 -0.00272 0.00605 0.01095 0.00579 0.27246 0.48000 0.06137 -0.00329 0.00928 0.00564 0.00785 0.27129 0.47383 0.03045 0.00297 0.00563 0.00651 0.00957 1.10432 0.88484 0.21817 0.21402 0.20974 0.73787 0.51429 0.50544 0.50009 0.47704 0.33156 0.31015 0.27014 0.31488 0.04052 0.05032 0.04517 0.00529 0.01421 0.00946 0.00578 0.00986 0.27152 0.48078 0.04703 -0.00104 0.00903 0.00507 0.00786 0.27143 0.47982 0.04398 -0.00425 0.00628 0.01049 0.00520 0.27188 0.47655 0.04393 -0.00289 0.00882 0.00686 0.00659 1.10439 0.88473 0.20816 0.21122 0.21780 0.75312 0.49563 0.49505 0.50555 0.37537 0.24848 0.22745 0.22973 -0.20145 -0.19431 -0.25908 -0.00505 0.01464 0.01627 0.01225 0.01290 0.01298 1.10450 0.88466 0.22659 0.21297 0.18587 0.75659 0.52179 0.50366 0.46041 0.43828 0.21588 0.19497 0.10821 0.09847 0.04737 -0.05516 0.09910 0.02705 0.02013 0.02540 0.02205 0.01865 1.10436 0.88470 0.21872 0.20836 0.21563 0.74965 0.50406 0.48907 0.49966 0.46943 0.24360 0.30561 0.23743 -0.13223 0.07026 0.10248 0.10307 0.01434 0.01258 0.01040 0.00831 0.01266 1.10446 0.88478 0.21182 0.19585 0.22192 0.75824 0.50114 0.47857 0.51515 0.37194 0.16160 0.13067 0.27526 0.28677 -0.00454 0.24706 -0.07561 0.01553 0.01712 0.01657 0.02871 0.01845 1.10439 0.88471 0.21841 0.20884 0.21262 0.75346 0.50320 0.49081 0.49445 0.43267 0.22005 0.26783 0.28853 0.25346 0.09224 -0.04878 0.08576 0.01057 0.01170 0.01192 0.01364 0.01223 0.27318 0.49277 0.05876 -0.00266 0.00864 0.01129 0.00593 1.10435 0.88470 0.21509 0.21085 0.21760 0.74926 0.49907 0.49308 0.50385 0.45869 0.28777 0.26518 0.25740 -0.15642 0.16068 -0.15159 -0.03567 0.01107 0.01213 0.01172 0.01139 0.00962 0.27255 0.49571 0.02603 -0.06690 0.00533 0.00767 0.01168 0.27302 0.48757 0.04715 -0.01638 0.01215 0.00573 0.00790 1.13285 0.85387 0.21081 0.18056 0.06270 0.67502 0.41939 0.36481 0.14152 0.46739 0.20496 0.15901 0.08935 0.13677 0.03894 0.00408 -0.00357 0.00461 0.00779 0.00943 0.02059 0.01533 1.09533 0.89604 0.27705 0.28373 0.23235 0.83898 0.62788 0.63741 0.55528 0.69862 0.44650 0.47164 0.30551 -0.37689 -0.09848 -0.01570 -0.11040 0.00744 0.00958 0.00647 0.00624 0.00523 1.10437 0.88489 0.21930 0.22457 0.19209 0.73818 0.52054 0.52835 0.47226 0.50219 0.34067 0.34992 0.18686 0.11633 -0.01980 0.05306 -0.02302 0.01788 0.01712 0.01041 0.00611 0.01391 0.27188 0.48503 0.06803 -0.00273 0.00943 0.00806 0.00310 0.27340 0.48382 0.05311 -0.01030 0.00568 0.01159 0.00406 0.27312 0.46215 0.05077 0.01180 0.01027 0.00575 0.00737 1.10436 0.88492 0.20723 0.21801 0.21160 0.73782 0.50107 0.51688 0.50537 0.49055 0.27050 0.33058 0.26931 0.04640 -0.01255 0.01865 -0.02023 0.01255 0.01638 0.00993 0.01184 0.01589 0.27314 0.48124 0.05198 -0.00455 0.00527 0.01125 0.00492 0.27192 0.48260 0.07119 0.00341 0.00957 0.00723 0.00407 0.27314 0.47689 0.05883 0.00333 0.00561 0.00478 0.01116 0.26417 0.54661 0.19089 -0.07097 0.01013 0.00247 0.00157 0.26347 0.55804 0.19214 -0.02194 0.00343 0.00761 0.00262 Mulliken charges: 1 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 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H H H 0.411041 -0.290778 -0.740826 -0.224093 0.373383 0.010511 0.245721 0.238854 0.176474 -0.161316 -0.037075 -0.441225 0.169452 0.166684 0.199745 -0.773170 0.179753 0.187048 0.188270 0.634166 -0.117454 -0.332160 -0.361476 -0.522697 0.152096 -0.019835 0.247923 0.182867 -0.196213 0.200203 -0.456200 0.157219 0.178636 0.178768 -0.347060 0.176756 0.150014 0.166260 0.055115 -0.005381 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.358221 -0.343891 -0.331149 -0.305564 -0.276221 -0.008580 0.038475 0.044406 0.048386 0.050709 1.327711 1.128845 1.220763 1.507794 1.584074 0.932251 0.152585 0.172313 0.130494 1.224007 8.110654991163D+02 0.4242 1.8771 -0.6219 2.0224 -108.8659 -107.2017 -118.7898 0.6011 6.8369 -3.1367 2.7533 4.4174 -7.1707 0.6011 6.8369 -3.1367 1095.5967 -1094.6193 168.8634 411.3753 -387.6633 16.2428 380.7018 -380.9483 35.3471 15.4108 -10674.8246 -9428.9283 -1813.6238 3715.2681 -916.1390 3799.8127 824.5957 -1158.1065 911.5016 -3703.3250 -2059.4402 -1869.4801 239.1534 -334.3901 1149.6272 0 -814.6004821 6.575E-9 3.072E-6 2.0469838,3.2842519,-5.3312357,0.446881,5.0830679,-2.3320578 C01 [X(C17H20B1N1O1)] 0.1669019 0.7384998 -0.2446791 -0.000001952 0.000000680 -0.000002422 0.000009127 -0.000000638 0.000001834 0.000001682 -0.000001024 -0.000006381 -0.000000637 0.000004377 -0.000004641 0.000003130 -0.000002256 -0.000000351 -0.000004153 0.000001722 -0.000003897 0.000003685 0.000001754 -0.000004875 0.000002614 0.000002739 -0.000004031 -0.000001000 0.000003412 -0.000002384 -0.000001225 0.000002273 -0.000000507 0.000004820 0.000000452 0.000008510 -0.000002446 0.000000866 -0.000001652 -0.000003006 0.000002055 -0.000000018 -0.000001583 0.000002688 -0.000001850 -0.000002704 0.000002419 -0.000001456 -0.000000750 0.000000896 0.000000704 0.000000129 0.000000636 -0.000000679 -0.000001803 -0.000000719 0.000001281 0.000000672 -0.000001445 0.000000738 -0.000000147 0.000000291 0.000001564 -0.000003526 -0.000003144 -0.000007228 -0.000003575 0.000001094 0.000002562 -0.000001242 -0.000000591 0.000001255 -0.000004422 -0.000001629 0.000001221 -0.000004788 0.000001229 0.000000542 -0.000003832 -0.000000876 0.000004894 -0.000005242 0.000000376 0.000002446 -0.000004864 -0.000003225 0.000002020 0.000005981 0.000006069 -0.000008723 0.000000426 -0.000001285 0.000004142 0.000002533 -0.000000525 0.000000257 0.000000850 -0.000002998 0.000004016 0.000003148 -0.000002856 0.000002419 0.000001917 -0.000002201 0.000002568 0.000003364 0.000001806 0.000000888 0.000001538 -0.000002628 0.000002287 -0.000001271 -0.000002322 0.000003573 -0.000000518 0.000000713 0.000000886 0.000001779 -0.000005370 0.000000667 0.000007296 -0.000002816 -0.000000180 244.9989999999999 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;/rC:-2.0984,1.422,1.0338;-.7327,1.2829,1.3355;.1833,2.2729,1.0237;-.2569,3.4485,.4216;-1.6005,3.6581,.1238;-2.4908,2.6262,.4216;-.3989,.3671,1.812;1.2351,2.1435,1.2499;.4688,4.2202,.1945;-2.1665,4.9676,-.4166;-3.8134,2.7718,.1311;-1.1053,5.7983,-1.1414;-1.5295,6.74,-1.4942;-.2922,6.0622,-.4622;-.6868,5.2619,-1.9968;-2.7071,5.7872,.7794;-1.8928,6.0302,1.4681;-3.1564,6.7183,.423;-3.4676,5.2293,1.3306;-3.3437,4.6188,-1.3234;-4.15,3.5519,-.9494;-3.6835,5.3325,-2.4733;-5.3172,3.19,-1.6478;-4.8131,4.9877,-3.1968;-3.0693,6.159,-2.8058;-5.6287,3.9403,-2.7838;-5.0741,5.5462,-4.0885;-6.5137,3.702,-3.3591;-3.0784,.2743,1.3357;-6.0742,2.0819,-1.2296;-6.6437,2.1595,.1111;-7.4917,2.8623,.15;-7.0026,1.1696,.4022;-5.8908,2.4693,.8313;-7.0217,1.5474,-2.1873;-7.378,.583,-1.8191;-7.9013,2.1954,-2.3394;-6.5358,1.3842,-3.1509;-4.2305,.3279,1.0345;-2.6544,-.7021,1.8851; Gaussian 16 GINC-IRENE4432 PENASFRA h_xanthene ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.9989999999999 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;/rC:-2.0984,1.422,1.0338;-.7327,1.2829,1.3355;.1833,2.2729,1.0237;-.2569,3.4485,.4216;-1.6005,3.6581,.1238;-2.4908,2.6262,.4216;-.3989,.3671,1.812;1.2351,2.1435,1.2499;.4688,4.2202,.1945;-2.1665,4.9676,-.4166;-3.8134,2.7718,.1311;-1.1053,5.7983,-1.1414;-1.5295,6.74,-1.4942;-.2922,6.0622,-.4622;-.6868,5.2619,-1.9968;-2.7071,5.7872,.7794;-1.8928,6.0302,1.4681;-3.1564,6.7183,.423;-3.4676,5.2293,1.3306;-3.3437,4.6188,-1.3234;-4.15,3.5519,-.9494;-3.6835,5.3325,-2.4733;-5.3172,3.19,-1.6478;-4.8131,4.9877,-3.1968;-3.0693,6.159,-2.8058;-5.6287,3.9403,-2.7838;-5.0741,5.5462,-4.0885;-6.5137,3.702,-3.3591;-3.0784,.2743,1.3357;-6.0742,2.0819,-1.2296;-6.6437,2.1595,.1111;-7.4917,2.8623,.15;-7.0026,1.1696,.4022;-5.8908,2.4693,.8313;-7.0217,1.5474,-2.1873;-7.378,.583,-1.8191;-7.9013,2.1954,-2.3394;-6.5358,1.3842,-3.1509;-4.2305,.3279,1.0345;-2.6544,-.7021,1.8851; h_xanthene Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 31 35 32 33 34 36 37 38 1.4055 1.4067 1.5391 1.3843 1.085 1.3922 1.0836 1.3921 1.0834 1.395 1.5255 1.3619 1.5302 1.5474 1.5263 1.3745 1.0915 1.0919 1.0929 1.0938 1.0936 1.0925 1.3886 1.3954 1.4075 1.385 1.0821 1.3966 1.4056 1.3902 1.0841 1.0822 1.1921 1.1978 1.4587 1.4494 1.102 1.0925 1.087 1.092 1.103 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 39 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 40 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38 116.6905 120.1814 123.1039 121.5885 118.4741 119.932 119.4774 120.655 119.8662 121.6582 118.7092 119.6275 117.3161 124.2762 118.2786 123.2347 117.077 119.6833 112.1141 108.0891 107.4837 108.7133 112.1823 108.1068 117.7826 110.6034 110.6739 111.705 106.3746 108.6201 108.6883 110.1351 110.0383 111.2641 108.7831 108.2982 108.2544 117.6066 124.091 118.2625 120.3728 116.5618 123.0523 120.1171 120.3723 119.5105 116.7709 120.1098 123.053 120.7192 119.8529 119.4234 121.0342 119.7684 119.1958 122.1557 118.1954 119.6475 116.2183 116.5018 111.8178 111.5156 108.9635 110.7126 108.3998 109.1413 108.014 108.4329 113.3149 110.329 107.7684 108.1143 108.7265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 23 23 23 35 35 35 23 23 23 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 39 40 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 38 -1.0962 179.7455 177.1688 -1.9895 -0.5421 -179.7226 -178.7517 2.0679 -176.2111 3.3608 1.9384 -178.4897 1.3382 -179.0846 -179.5155 0.0617 0.0677 179.2353 -179.5128 -0.3453 -1.6034 174.1849 179.2366 -4.9752 1.8567 -178.9832 -174.1918 4.9683 24.2002 -95.6044 147.9292 -160.0492 80.1463 -36.3201 -150.2757 30.5133 -178.4925 -60.8618 60.3907 -59.0532 58.5775 179.83 60.4504 178.0812 -60.6663 62.2546 -177.8268 -57.8456 -59.6682 60.2504 -179.7684 178.3156 -61.7658 58.2155 36.5837 -145.7555 160.2712 -22.068 -79.871 97.7898 -30.1513 148.5721 -5.9386 175.4237 176.2608 -2.3769 -176.4729 3.4362 1.1736 -178.9173 -177.0402 0.0906 1.6458 178.7765 0.6619 179.8918 -179.2479 -0.018 0.2773 179.8157 -176.7613 2.7771 61.7273 -163.162 -121.3291 13.7815 -1.4094 179.0495 179.3574 -0.1837 73.2997 -167.0819 -48.4278 -63.8324 55.7861 174.4402 168.2096 -72.1919 49.9819 -54.789 64.8094 -173.0168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00258 0.00333 0.00371 0.00409 0.00459 0.00539 0.00928 0.01041 0.01163 0.01372 0.01458 0.01589 0.01722 0.01774 0.01812 0.02022 0.02088 0.02217 0.02351 0.02456 0.02559 0.02663 0.02798 0.02828 0.02906 0.02984 0.04496 0.04553 0.04587 0.04726 0.04920 0.05195 0.05314 0.06127 0.06217 0.06287 0.06307 0.07521 0.08506 0.10347 0.11068 0.11268 0.11609 0.11966 0.12164 0.12302 0.12355 0.12595 0.12693 0.13168 0.13315 0.13955 0.14992 0.15048 0.15995 0.16292 0.16323 0.16679 0.16989 0.17587 0.17961 0.18018 0.18882 0.19256 0.19463 0.19646 0.19860 0.20217 0.21289 0.22399 0.23435 0.23638 0.24495 0.25230 0.27065 0.27575 0.27901 0.28309 0.29527 0.31084 0.31233 0.32422 0.32886 0.33771 0.33922 0.33939 0.34132 0.34191 0.34217 0.34328 0.34482 0.34773 0.35202 0.35785 0.35967 0.36137 0.36261 0.36522 0.36829 0.36991 0.37111 0.37857 0.38235 0.39435 0.41253 0.43663 0.44379 0.46960 0.47336 0.47717 0.48265 0.49554 0.51019 0.52199 Angle between quadratic step and forces= 72.35 degrees. 1 2 0.00016830 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.65608 2.65831 2.90850 2.61591 2.05039 2.63083 2.04771 2.63065 2.04741 2.63624 2.88278 2.57368 2.89164 2.92420 2.88435 2.59742 2.06267 2.06333 2.06532 2.06698 2.06653 2.06448 2.62407 2.63688 2.65987 2.61734 2.04492 2.63921 2.65622 2.62705 2.04872 2.04497 2.25274 2.26356 2.75658 2.73892 2.08247 2.06450 2.05418 2.06367 2.08442 2.06253 2.03663 2.09756 2.14857 2.12212 2.06776 2.09321 2.08527 2.10583 2.09206 2.12334 2.07187 2.08789 2.04755 2.16903 2.06435 2.15085 2.04338 2.08887 1.95676 1.88651 1.87594 1.89740 1.95795 1.88682 2.05569 1.93039 1.93162 1.94962 1.85659 1.89578 1.89697 1.92222 1.92053 1.94192 1.89862 1.89016 1.88940 2.05262 2.16580 2.06407 2.10090 2.03439 2.14767 2.09644 2.10089 2.08585 2.03804 2.09631 2.14768 2.10695 2.09183 2.08433 2.11244 2.09035 2.08036 2.13202 2.06290 2.08824 2.02839 2.03334 1.95159 1.94631 1.90177 1.93230 1.89193 1.90488 1.88520 1.89251 1.97772 1.92560 1.88091 1.88695 1.89763 -0.01913 3.13715 3.09218 -0.03472 -0.00946 -3.13675 -3.11981 0.03609 -3.07546 0.05866 0.03383 -3.11523 0.02336 -3.12562 -3.13314 0.00108 0.00118 3.12825 -3.13309 -0.00603 -0.02798 3.04010 3.12827 -0.08683 0.03241 -3.12385 -3.04022 0.08671 0.42237 -1.66861 2.58185 -2.79338 1.39882 -0.63391 -2.62281 0.53256 -3.11528 -1.06224 1.05402 -1.03067 1.02237 3.13863 1.05506 3.10810 -1.05883 1.08655 -3.10366 -1.00960 -1.04141 1.05157 -3.13755 3.11219 -1.07802 1.01605 0.63851 -2.54391 2.79726 -0.38516 -1.39401 1.70675 -0.52624 2.59307 -0.10365 3.06172 3.07633 -0.04148 -3.08003 0.05997 0.02048 -3.12270 -3.08993 0.00158 0.02872 3.12024 0.01155 3.13970 -3.12847 -0.00031 0.00484 3.13838 -3.08507 0.04847 1.07735 -2.84771 -2.11759 0.24053 -0.02460 3.12500 3.13038 -0.00321 1.27932 -2.91613 -0.84522 -1.11408 0.97365 3.04456 2.93581 -1.25999 0.87235 -0.95625 1.13114 -3.01971 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00009 -0.00005 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00006 -0.00003 -0.00020 -0.00016 0.00010 0.00013 0.00025 0.00027 0.00032 0.00027 0.00017 0.00012 0.00001 -0.00002 -0.00003 -0.00005 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00003 0.00006 0.00006 -0.00009 -0.00011 -0.00008 -0.00011 0.00012 0.00011 0.00011 0.00012 0.00011 0.00010 0.00004 0.00007 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00009 0.00009 -0.00006 -0.00009 -0.00008 -0.00010 -0.00007 -0.00010 -0.00002 0.00002 0.00003 -0.00003 0.00005 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00008 0.00008 0.00009 0.00008 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00003 0.00003 0.00003 -0.00013 -0.00012 -0.00013 -0.00015 -0.00014 -0.00015 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00009 -0.00005 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00006 -0.00003 -0.00020 -0.00016 0.00010 0.00013 0.00025 0.00027 0.00032 0.00027 0.00017 0.00012 0.00001 -0.00002 -0.00003 -0.00005 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00003 0.00006 0.00006 -0.00009 -0.00011 -0.00008 -0.00011 0.00012 0.00011 0.00011 0.00012 0.00011 0.00010 0.00004 0.00007 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00009 0.00009 -0.00006 -0.00009 -0.00008 -0.00010 -0.00007 -0.00010 -0.00002 0.00002 0.00003 -0.00003 0.00005 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00008 0.00008 0.00009 0.00008 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00003 0.00003 0.00003 -0.00013 -0.00012 -0.00013 -0.00015 -0.00014 -0.00015 2.65610 2.65831 2.90849 2.61590 2.05039 2.63083 2.04772 2.63064 2.04741 2.63625 2.88278 2.57367 2.89164 2.92420 2.88435 2.59744 2.06267 2.06333 2.06531 2.06698 2.06653 2.06448 2.62407 2.63689 2.65985 2.61735 2.04491 2.63920 2.65621 2.62705 2.04872 2.04498 2.25274 2.26358 2.75657 2.73891 2.08248 2.06450 2.05418 2.06367 2.08442 2.06253 2.03664 2.09750 2.14861 2.12211 2.06776 2.09322 2.08527 2.10583 2.09206 2.12334 2.07187 2.08789 2.04756 2.16901 2.06437 2.15084 2.04338 2.08887 1.95675 1.88652 1.87596 1.89742 1.95794 1.88682 2.05568 1.93040 1.93163 1.94961 1.85658 1.89578 1.89697 1.92222 1.92053 1.94191 1.89862 1.89016 1.88940 2.05264 2.16579 2.06406 2.10090 2.03439 2.14767 2.09645 2.10089 2.08584 2.03805 2.09631 2.14767 2.10695 2.09183 2.08433 2.11243 2.09035 2.08038 2.13211 2.06285 2.08820 2.02838 2.03331 1.95161 1.94632 1.90177 1.93230 1.89194 1.90487 1.88520 1.89252 1.97772 1.92560 1.88092 1.88695 1.89763 -0.01919 3.13712 3.09198 -0.03489 -0.00936 -3.13662 -3.11956 0.03637 -3.07515 0.05893 0.03400 -3.11511 0.02336 -3.12563 -3.13317 0.00102 0.00119 3.12823 -3.13305 -0.00602 -0.02796 3.04013 3.12833 -0.08678 0.03232 -3.12396 -3.04030 0.08660 0.42249 -1.66850 2.58196 -2.79327 1.39892 -0.63380 -2.62276 0.53263 -3.11529 -1.06225 1.05401 -1.03067 1.02237 3.13862 1.05506 3.10810 -1.05883 1.08663 -3.10358 -1.00952 -1.04132 1.05165 -3.13746 3.11229 -1.07792 1.01615 0.63844 -2.54400 2.79718 -0.38526 -1.39408 1.70666 -0.52626 2.59310 -0.10362 3.06170 3.07638 -0.04149 -3.08001 0.06000 0.02048 -3.12270 -3.08998 0.00154 0.02873 3.12024 0.01156 3.13971 -3.12846 -0.00031 0.00485 3.13836 -3.08507 0.04845 1.07743 -2.84764 -2.11750 0.24061 -0.02461 3.12501 3.13037 -0.00319 1.27932 -2.91612 -0.84522 -1.11406 0.97369 3.04459 2.93569 -1.26011 0.87222 -0.95640 1.13100 -3.01986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001227 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.888081e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 31 35 32 33 34 36 37 38 1.4055 1.4067 1.5391 1.3843 1.085 1.3922 1.0836 1.3921 1.0834 1.395 1.5255 1.3619 1.5302 1.5474 1.5263 1.3745 1.0915 1.0919 1.0929 1.0938 1.0936 1.0925 1.3886 1.3954 1.4075 1.385 1.0821 1.3966 1.4056 1.3902 1.0841 1.0822 1.1921 1.1978 1.4587 1.4494 1.102 1.0925 1.087 1.092 1.103 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 39 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 40 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38 116.6905 120.1814 123.1039 121.5885 118.4741 119.932 119.4774 120.655 119.8662 121.6582 118.7092 119.6275 117.3161 124.2762 118.2786 123.2347 117.077 119.6833 112.1141 108.0891 107.4837 108.7133 112.1823 108.1068 117.7826 110.6034 110.6739 111.705 106.3746 108.6201 108.6883 110.1351 110.0383 111.2641 108.7831 108.2982 108.2544 117.6066 124.091 118.2625 120.3728 116.5618 123.0523 120.1171 120.3723 119.5105 116.7709 120.1098 123.053 120.7192 119.8529 119.4234 121.0342 119.7684 119.1958 122.1557 118.1954 119.6475 116.2183 116.5018 111.8178 111.5156 108.9635 110.7126 108.3998 109.1413 108.014 108.4329 113.3149 110.329 107.7684 108.1143 108.7265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 23 23 23 35 35 35 23 23 23 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 39 40 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 -1.0962 179.7455 177.1688 -1.9895 -0.5421 -179.7226 -178.7517 2.0679 -176.2111 3.3608 1.9384 -178.4897 1.3382 -179.0846 -179.5155 0.0617 0.0677 179.2353 -179.5128 -0.3453 -1.6034 174.1849 179.2366 -4.9752 1.8567 -178.9832 -174.1918 4.9683 24.2002 -95.6044 147.9292 -160.0492 80.1463 -36.3201 -150.2757 30.5133 -178.4925 -60.8618 60.3907 -59.0532 58.5775 179.83 60.4504 178.0812 -60.6663 62.2546 -177.8268 -57.8456 -59.6682 60.2504 -179.7684 178.3156 -61.7658 58.2155 36.5837 -145.7555 160.2712 -22.068 -79.871 97.7898 -30.1513 148.5721 -5.9386 175.4237 176.2608 -2.3769 -176.4729 3.4362 1.1736 -178.9173 -177.0402 0.0906 1.6458 178.7765 0.6619 179.8918 -179.2479 -0.018 0.2773 179.8157 -176.7613 2.7771 61.7273 -163.162 -121.3291 13.7815 -1.4094 179.0495 179.3574 -0.1837 73.2997 -167.0819 -48.4278 -63.8324 55.7861 174.4402 168.2096 -72.1919 49.9819 -54.789 64.8094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.405539 0.000000 2.435179 1.384279 0.000000 2.805763 2.398127 1.392175 0.000000 2.464973 2.804058 2.431126 1.392079 0.000000 1.406719 2.393866 2.763691 2.380419 1.395040 0.000000 2.146386 1.085021 2.142984 3.383499 3.889055 3.378337 0.000000 3.417501 2.149428 1.083604 2.148210 3.406230 3.847231 2.478182 0.000000 3.889070 3.372400 2.135676 1.083445 2.145451 3.369228 4.267980 2.452261 0.000000 3.831358 4.324623 3.854504 2.580116 1.525499 2.507934 5.408868 4.724744 2.806591 0.000000 2.361751 3.627394 4.125409 3.631960 2.383849 1.361934 4.501893 5.208985 4.521011 2.798926 0.000000 4.986894 5.163520 4.333145 2.946931 2.534983 3.797940 6.222469 4.955057 2.598588 1.530190 4.255922 0.000000 5.915694 6.198549 5.406366 4.015536 3.481541 4.638705 7.267993 6.025033 3.632452 2.169884 4.858469 1.091520 0.000000 5.199218 5.125174 4.097916 2.759385 2.799074 4.173860 6.133345 4.540919 2.098439 2.171030 4.855744 1.091865 1.748015 0.000000 5.091323 5.190213 4.337584 3.053234 2.811357 4.006195 6.208775 4.894797 2.687446 2.184705 4.528147 1.092918 1.774170 1.775208 0.000000 4.414764 4.949368 4.556777 3.406064 2.487481 3.188530 5.980983 5.388731 3.589453 1.547420 3.276785 2.501071 2.731954 2.729263 3.473412 0.000000 4.633133 4.888756 4.315621 3.230567 2.742146 3.611049 5.866928 4.993712 3.236587 2.180867 4.011688 2.735593 3.067728 2.507780 3.748344 1.093797 0.000000 5.435366 6.020861 5.592509 4.370285 3.446081 4.145881 7.061999 6.395138 4.408568 2.179459 4.011509 2.738820 2.514522 3.068870 3.751735 1.093561 1.778355 0.000000 4.056839 4.801402 4.707757 3.782342 2.722344 2.925129 5.769735 5.625231 4.219530 2.194129 2.756441 3.466281 3.744042 3.740465 4.336510 1.092476 1.772071 1.771389 0.000000 4.162456 5.001454 4.842644 3.734027 2.460875 2.782535 6.048076 5.806334 4.122860 1.526330 2.397401 2.536687 2.796437 3.483818 2.815301 2.488430 3.448125 2.737359 2.726155 0.000000 3.560643 4.695376 4.930095 4.128736 2.768190 2.342911 5.642605 5.984901 4.805036 2.494432 1.374497 3.788562 4.162652 4.628364 4.001827 3.172877 4.132883 3.591190 2.911625 1.388596 0.000000 5.486675 6.293870 6.044998 4.865379 3.726566 4.138418 7.335363 6.944361 5.059270 2.581535 3.654678 2.939095 2.753090 4.009788 3.035182 3.426358 4.384945 3.253710 3.811393 1.395379 2.389614 0.000000 4.547208 5.792612 6.183282 5.473204 4.143859 3.548043 6.642952 7.240433 6.159002 3.821325 2.366565 4.979932 5.193519 5.908151 5.084769 4.410150 5.431551 4.626668 4.055941 2.457917 1.407540 2.817877 0.000000 6.162874 7.135558 7.081407 6.018415 4.807795 4.905305 8.119302 8.027626 6.323659 3.838526 4.121187 4.316225 4.092862 5.391823 4.305988 4.569956 5.601431 4.340787 4.729278 2.409336 2.748091 1.385037 2.425906 0.000000 6.174423 6.810687 6.351820 5.066820 4.122381 4.819831 7.874063 7.148419 5.027788 2.818235 4.544451 2.599536 2.104439 3.635128 2.671201 3.622527 4.434700 3.278006 4.258243 2.155227 3.378016 1.082123 3.899857 2.136789 0.000000 5.777418 6.928261 7.145358 6.274780 4.975949 4.674137 7.825615 8.161518 6.791767 4.318043 3.627282 5.158545 5.128777 6.194411 5.175703 4.964162 6.033462 4.910457 4.822865 2.795400 2.388003 2.412069 1.396609 1.390176 3.387246 0.000000 7.218177 8.151298 8.030570 6.924465 5.777103 5.961637 9.137712 8.937760 7.129316 4.719338 5.205008 4.949856 4.551925 6.023623 4.868761 5.418266 6.421148 5.040355 5.661146 3.391263 3.832198 2.142095 3.401185 1.084137 2.457730 2.142134 0.000000 6.632517 7.830112 8.130223 7.314769 6.022634 5.624450 8.674829 9.149594 7.851889 5.399831 4.509782 6.209967 6.127770 7.257440 6.183987 5.997139 7.076370 5.888448 5.796982 3.877323 3.378835 3.384238 2.149958 2.138062 4.266978 1.082152 2.450640 0.000000 1.539111 2.553338 3.837980 4.344167 3.886315 2.590886 2.723072 4.701824 5.427286 5.092119 2.868631 6.367407 7.225899 6.670533 6.457692 5.553399 5.878241 6.508858 4.970300 5.100597 4.136793 6.360844 4.734487 6.765298 7.195984 6.075754 7.823010 6.752203 0.000000 4.622241 5.979082 6.653531 6.199585 4.932549 3.982872 6.663417 7.718606 7.029310 4.925246 2.727338 6.205561 6.513198 7.061404 6.302736 5.394679 6.352171 5.721924 4.822333 3.728270 2.437610 4.222317 1.405614 3.728721 5.304353 2.463264 4.601622 2.711551 4.338613 0.000000 4.696272 6.099801 6.888631 6.522982 5.261200 4.190575 6.715945 7.960668 7.405515 5.311251 2.895840 6.744156 7.050742 7.476763 7.039364 5.394809 6.276510 5.748142 4.582417 4.358443 3.046655 5.050677 2.432143 4.721399 6.105782 3.547119 5.618749 3.799802 4.214931 1.458722 0.000000 5.651788 7.041559 7.746962 7.263581 5.944780 5.013811 7.700403 8.825104 8.075628 5.754235 3.679437 7.146612 7.299837 7.902377 7.528150 5.643051 6.566629 5.808459 4.815619 4.739428 3.584851 5.242645 2.840386 4.784637 6.257997 3.638675 5.568938 3.738347 5.251777 2.126356 1.101998 0.000000 4.951152 6.340015 7.296607 7.120291 5.954286 4.741178 6.800081 8.338264 8.072919 6.203517 3.579331 7.654161 8.036228 8.349575 7.898838 6.317960 7.132447 6.751458 5.462577 5.316250 3.954723 6.050981 3.335458 5.685449 7.117337 4.440197 6.560544 4.560648 4.131939 2.087377 1.092485 1.779872 0.000000 3.939505 5.316702 6.080241 5.732988 4.507831 3.428166 5.961709 7.145540 6.626895 4.655017 2.212984 6.154242 6.532045 6.776921 6.548132 4.598610 5.391571 5.069277 3.706573 3.968731 2.715384 4.897965 2.644713 4.871261 5.899422 3.911750 5.859989 4.412184 3.603089 2.105026 1.087025 1.783705 1.763420 0.000000 5.884717 7.213282 7.921399 7.495555 6.259869 5.338465 7.826199 8.963492 8.302104 6.197271 4.143309 7.359894 7.589986 8.285321 7.346072 6.737449 7.730633 6.963639 6.209966 4.869041 3.714483 5.054907 2.427878 4.210989 6.105003 2.832409 4.837194 2.504685 5.438986 1.449375 2.408338 2.722561 2.616954 3.352747 0.000000 6.059443 7.389256 8.252875 7.996365 6.827208 5.751524 7.870170 9.275718 8.880110 6.953511 4.615192 8.185676 8.498181 9.059368 8.166738 7.460113 8.400263 7.777562 6.841035 5.727897 4.471121 6.052648 3.327565 5.279934 7.115493 3.906722 5.923830 3.584223 5.341823 2.072241 2.598091 3.014114 2.327864 3.576946 1.092045 0.000000 6.756463 8.107147 8.756499 8.223747 6.921474 6.089489 8.767154 9.816242 8.976575 6.653553 4.811038 7.784682 7.871902 8.739259 7.846585 7.043263 8.081097 7.113436 6.506235 5.260850 4.224275 5.258162 2.853943 4.250682 6.267011 2.899452 4.720155 2.287968 6.360668 2.140755 2.754606 2.609504 3.062096 3.764420 1.103026 1.773251 0.000000 6.099421 7.335746 7.960051 7.513205 6.344369 5.537754 7.957772 8.962674 8.264296 6.277513 4.484144 7.280934 7.516092 8.251996 7.111860 7.035056 8.029736 7.255672 6.654458 4.898091 3.903517 4.917630 2.646683 3.994293 5.910498 2.737010 4.509743 2.327166 5.771944 2.095489 3.354559 3.740807 3.590010 4.177465 1.091443 1.767758 1.783517 0.000000 2.396449 3.638320 4.823330 5.089505 4.340128 2.946953 3.909936 5.763283 6.159490 5.281340 2.638660 6.665308 7.403026 7.115685 6.789013 5.673621 6.178079 6.508830 4.969223 4.975690 3.786334 6.135895 4.070265 6.321103 7.077958 5.439096 7.361241 5.991732 1.192097 3.406138 3.167156 4.223788 2.965255 2.717200 4.433706 4.256124 5.324032 4.893593 0.000000 2.354945 2.816972 4.200584 5.011669 4.819167 3.639558 2.497189 4.860964 6.069734 6.138510 4.060486 7.335805 8.250464 7.539625 7.383060 6.583066 6.788044 7.579742 6.012497 6.251475 5.326105 7.514678 5.892371 7.928347 8.321698 7.224740 8.976675 7.860747 1.197826 5.398786 5.220190 6.254155 4.960757 4.652116 6.381043 6.138779 7.332911 6.691674 2.066051 0.000000 0.5121317 0.3209709 0.2203121 1 -814.600482107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.56D-14 1.00D-09 XBig12= 1.22D+02 3.21D+00. AX will form 59 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.56D-14 1.00D-09 XBig12= 1.13D+01 4.10D-01. 120 vectors produced by pass 2 Test12= 3.56D-14 1.00D-09 XBig12= 3.28D-01 6.69D-02. 120 vectors produced by pass 3 Test12= 3.56D-14 1.00D-09 XBig12= 3.83D-03 6.70D-03. 120 vectors produced by pass 4 Test12= 3.56D-14 1.00D-09 XBig12= 3.55D-05 4.21D-04. 120 vectors produced by pass 5 Test12= 3.56D-14 1.00D-09 XBig12= 2.39D-07 3.05D-05. 118 vectors produced by pass 6 Test12= 3.56D-14 1.00D-09 XBig12= 1.59D-09 3.67D-06. 48 vectors produced by pass 7 Test12= 3.56D-14 1.00D-09 XBig12= 9.24D-12 2.09D-07. 3 vectors produced by pass 8 Test12= 3.56D-14 1.00D-09 XBig12= 5.45D-14 1.19D-08. 1 vectors produced by pass 9 Test12= 3.56D-14 1.00D-09 XBig12= 3.33D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 890 with 123 vectors. Isotropic polarizability for W= 0.000000 258.77 Bohr**3. 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0.00593 1.10435 0.88470 0.21509 0.21085 0.21760 0.74926 0.49907 0.49308 0.50385 0.45869 0.28777 0.26518 0.25740 -0.15642 0.16068 -0.15159 -0.03567 0.01107 0.01213 0.01172 0.01139 0.00962 0.27255 0.49571 0.02603 -0.06690 0.00533 0.00767 0.01168 0.27302 0.48757 0.04715 -0.01638 0.01215 0.00573 0.00790 1.13285 0.85387 0.21081 0.18056 0.06270 0.67502 0.41939 0.36481 0.14152 0.46739 0.20496 0.15901 0.08935 0.13677 0.03894 0.00408 -0.00357 0.00461 0.00779 0.00943 0.02059 0.01533 1.09533 0.89604 0.27705 0.28373 0.23235 0.83898 0.62788 0.63741 0.55528 0.69862 0.44650 0.47164 0.30551 -0.37689 -0.09848 -0.01570 -0.11040 0.00744 0.00958 0.00647 0.00624 0.00523 1.10437 0.88489 0.21930 0.22457 0.19209 0.73818 0.52054 0.52835 0.47226 0.50219 0.34067 0.34992 0.18686 0.11633 -0.01980 0.05306 -0.02302 0.01788 0.01712 0.01041 0.00611 0.01391 0.27188 0.48503 0.06803 -0.00273 0.00943 0.00806 0.00310 0.27340 0.48382 0.05311 -0.01030 0.00568 0.01159 0.00406 0.27312 0.46215 0.05077 0.01180 0.01027 0.00575 0.00737 1.10436 0.88492 0.20723 0.21801 0.21160 0.73782 0.50107 0.51688 0.50537 0.49055 0.27050 0.33058 0.26931 0.04640 -0.01255 0.01865 -0.02023 0.01255 0.01638 0.00993 0.01184 0.01589 0.27314 0.48124 0.05198 -0.00455 0.00527 0.01125 0.00492 0.27192 0.48260 0.07119 0.00341 0.00957 0.00723 0.00407 0.27314 0.47689 0.05883 0.00333 0.00561 0.00478 0.01116 0.26417 0.54661 0.19089 -0.07097 0.01013 0.00247 0.00157 0.26347 0.55804 0.19214 -0.02194 0.00343 0.00761 0.00262 Mulliken charges: 1 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 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H H H 0.411041 -0.290778 -0.740826 -0.224093 0.373383 0.010511 0.245721 0.238854 0.176474 -0.161317 -0.037075 -0.441225 0.169452 0.166684 0.199745 -0.773170 0.179753 0.187048 0.188270 0.634166 -0.117454 -0.332160 -0.361476 -0.522697 0.152096 -0.019835 0.247923 0.182867 -0.196213 0.200203 -0.456200 0.157219 0.178636 0.178768 -0.347060 0.176756 0.150014 0.166260 0.055115 -0.005381 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 16 20 21 22 23 24 26 29 30 31 35 C C C C C C C O C C C C C C C C B N C C 0.411041 -0.045057 -0.501972 -0.047619 0.373383 0.010511 -0.161317 -0.037075 0.094657 -0.218098 0.634166 -0.117454 -0.180064 -0.361476 -0.274774 0.163033 -0.146479 0.200203 0.058423 0.145970 -0.00000 289.288 28.905 267.469 37.572 -51.797 219.566 263.001 24.948 251.394 20.860 -39.326 215.160 -13.6187 -2.2141 -0.0004 -0.0003 0.0005 3.8683 44.2123 50.3401 74.2482 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.1855 50.3026 74.1752 94.3665 135.3302 154.6147 157.3326 182.6662 201.0843 223.7033 249.9209 264.0617 287.3684 295.3666 300.6852 307.6653 313.8012 332.8682 351.4035 360.8923 381.6641 396.4624 437.4061 447.4450 496.7697 517.4091 544.6528 556.6482 563.3336 579.2653 598.3028 606.5580 654.9241 685.1894 737.1290 763.5888 783.1949 817.6149 821.8415 833.6528 846.5660 860.0453 900.1321 908.5574 921.7659 952.5127 963.8990 989.7361 993.0808 1008.9464 1018.5146 1029.2060 1033.3712 1084.3419 1113.8480 1117.4840 1125.7789 1150.9346 1169.6258 1175.6977 1186.2810 1194.3379 1200.0637 1224.3611 1235.4829 1254.8876 1277.8283 1280.7307 1294.9598 1307.5612 1315.2830 1340.6548 1346.8839 1381.7376 1402.9092 1424.5318 1446.4056 1461.7775 1474.0316 1483.0287 1487.4367 1491.0207 1495.3036 1503.4352 1505.4226 1512.5512 1515.6861 1518.9533 1525.3090 1539.5347 1644.2232 1654.7215 1661.4410 1682.2149 2563.6404 2654.9185 2960.8581 2971.8057 3038.9588 3055.0387 3087.1804 3094.3561 3119.9504 3128.3386 3131.7309 3136.2933 3137.3629 3171.5350 3189.2161 3194.6540 3205.0194 3219.7458 3222.4148 3228.3953 4.0999 3.6046 3.1514 3.2738 3.2008 2.6654 2.8018 1.6003 2.0672 2.2485 1.2675 2.2729 1.7213 1.8398 1.3821 2.0347 2.2631 2.1374 2.2517 2.2980 4.1148 2.6430 4.1104 3.2897 4.1069 4.2775 5.2077 3.4856 3.9952 3.9721 3.9398 4.2051 4.6048 6.0449 3.4144 1.5823 1.9263 2.2784 3.4321 3.7602 1.9999 3.5977 4.4172 1.4843 2.9427 1.6410 1.3586 2.2728 1.3249 1.3744 1.4323 1.3477 2.1653 1.4327 1.8623 2.1333 1.3811 1.7845 2.2939 1.4757 2.7510 1.3092 1.3085 1.6726 2.0445 2.8381 3.0505 3.1010 2.3198 2.3592 2.9725 5.8876 6.0208 3.0627 1.2371 1.2405 1.1731 3.1565 1.2108 1.0486 1.1945 1.0453 1.1151 1.3391 1.0636 1.6969 1.6108 1.2093 1.4320 2.1391 5.5698 7.1726 6.7149 8.1019 1.0596 1.1227 1.0571 1.0572 1.0343 1.0366 1.0761 1.0821 1.1034 1.1031 1.1013 1.1040 1.1029 1.0989 1.0877 1.0882 1.0917 1.0956 1.0913 1.0946 0.0047 0.0054 0.0102 0.0172 0.0345 0.0375 0.0409 0.0315 0.0492 0.0663 0.0466 0.0934 0.0837 0.0946 0.0736 0.1135 0.1313 0.1395 0.1638 0.1763 0.3532 0.2448 0.4633 0.3880 0.5971 0.6747 0.9102 0.6363 0.7470 0.7853 0.8309 0.9115 1.1637 1.6721 1.0931 0.5436 0.6962 0.8974 1.3658 1.5397 0.8445 1.5679 2.1087 0.7219 1.4731 0.8772 0.7437 1.3118 0.7698 0.8243 0.8754 0.8411 1.3623 0.9925 1.3613 1.5696 1.0313 1.3928 1.8489 1.2019 2.2810 1.1003 1.1103 1.4773 1.8387 2.6332 2.9347 2.9969 2.2920 2.3765 3.0298 6.2348 6.4352 3.4451 1.4345 1.4832 1.4460 3.9740 1.5500 1.3588 1.5571 1.3692 1.4690 1.7834 1.4201 2.2874 2.1802 1.6439 1.9630 2.9872 8.8718 11.5711 10.9209 13.5083 4.1029 4.6625 5.4599 5.5011 5.6280 5.7000 6.0425 6.1045 6.3284 6.3604 6.3640 6.3979 6.3961 6.5127 6.5183 6.5434 6.6071 6.6918 6.6765 6.7219 1.1070 0.8206 0.2439 2.5054 1.0453 0.3235 0.2374 0.9002 0.3189 1.5389 0.0625 0.3669 0.5258 2.1234 0.1111 2.5380 0.4052 2.2103 1.5188 0.6543 2.7052 0.8427 3.9944 0.1142 2.3223 4.4860 13.0795 2.9707 3.1078 3.5539 1.6206 0.4368 2.1125 1.5982 7.0770 50.6808 57.4467 11.4043 21.7819 2.4449 17.6815 3.3210 21.6902 1.7198 7.8257 4.4993 1.9664 27.9044 1.1806 21.6811 23.1925 5.0872 60.3532 17.6432 25.8428 27.7238 3.4361 23.7051 8.9638 25.7123 29.2864 25.6466 8.9763 16.0711 0.6986 30.0603 59.5867 387.3120 109.0051 106.8541 23.9051 67.4222 1.1182 86.2688 12.0032 12.4430 20.4812 406.9281 9.6819 1.1143 46.8212 17.2719 7.8511 5.8594 40.2374 4.7028 15.9925 2.3177 18.3067 136.0220 67.4608 119.1910 59.9143 5.6027 268.7429 146.7261 105.1361 159.7388 32.9594 24.4528 34.9581 41.6686 25.9553 21.9493 38.7318 24.8935 28.2312 5.7581 3.3111 9.6603 12.7730 20.8940 9.4629 14.3289 0.03 -0.02 0.01 0.01 0.05 0.14 -0.01 0.09 0.22 -0.01 0.05 0.15 0.01 -0.01 0.01 0.03 -0.04 -0.04 0.01 0.07 0.19 -0.02 0.15 0.33 -0.02 0.08 0.20 0.03 -0.03 -0.06 0.04 -0.11 -0.11 0.04 -0.10 -0.11 0.07 -0.10 -0.15 0.06 -0.09 -0.14 0.02 -0.15 -0.09 0.06 0.04 -0.09 0.07 0.05 -0.11 0.07 0.03 -0.13 0.05 0.07 -0.06 0.00 -0.03 -0.03 0.02 -0.05 -0.05 -0.05 0.04 0.03 -0.03 0.01 -0.01 -0.09 0.09 0.06 -0.07 0.06 0.04 -0.08 0.08 0.05 -0.13 0.15 0.11 -0.12 0.12 0.08 0.07 -0.08 -0.08 -0.03 0.00 -0.03 0.06 -0.07 0.01 0.08 -0.04 0.10 0.05 -0.07 -0.03 0.11 -0.13 -0.02 -0.11 0.09 -0.00 -0.11 0.08 -0.04 -0.10 0.12 0.09 -0.17 0.13 -0.05 0.11 -0.17 -0.22 0.08 -0.04 -0.02 -0.04 0.03 0.06 -0.04 -0.01 0.03 -0.02 -0.05 -0.03 0.00 -0.05 -0.06 0.00 -0.02 -0.03 -0.02 0.02 0.01 -0.06 0.00 0.06 -0.02 -0.08 -0.06 0.02 -0.08 -0.10 0.03 -0.00 -0.03 -0.02 0.03 0.02 0.04 -0.07 -0.10 0.07 -0.05 -0.09 0.09 -0.10 -0.15 -0.04 -0.10 -0.11 0.13 0.04 -0.02 0.18 0.01 -0.06 0.16 0.06 -0.01 0.13 0.09 0.03 -0.02 0.04 0.03 -0.02 0.03 0.02 -0.07 0.08 0.07 -0.00 0.02 0.01 -0.09 0.10 0.09 -0.09 0.10 0.08 -0.05 0.06 0.06 -0.13 0.14 0.12 -0.05 0.06 0.06 -0.09 0.09 0.16 0.06 -0.05 -0.05 0.01 -0.15 -0.07 -0.07 -0.24 -0.08 0.09 -0.19 -0.11 -0.05 -0.09 -0.03 0.14 -0.10 -0.11 0.22 -0.15 -0.16 0.09 -0.18 -0.11 0.19 -0.00 -0.10 -0.10 0.15 0.23 -0.11 0.09 0.18 0.02 0.02 0.06 0.03 0.03 0.03 0.03 0.00 -0.05 0.02 -0.02 -0.07 0.01 -0.02 -0.04 0.02 -0.02 -0.02 0.03 0.06 0.09 0.04 0.00 -0.08 0.02 -0.02 -0.11 -0.02 -0.02 0.00 0.02 -0.05 -0.05 -0.04 0.06 0.07 -0.07 0.06 0.11 -0.06 0.05 0.10 0.00 0.12 0.04 -0.06 -0.10 0.04 -0.08 -0.11 0.06 -0.09 -0.10 0.08 -0.06 -0.15 -0.00 0.01 -0.02 -0.02 0.01 -0.03 -0.04 0.02 0.00 -0.01 0.00 -0.01 -0.04 0.01 0.02 -0.01 0.02 0.01 0.01 0.00 0.02 -0.02 0.01 0.04 -0.00 -0.00 0.05 -0.02 0.01 0.09 0.25 -0.03 0.00 -0.07 0.09 -0.10 -0.01 0.14 -0.04 0.13 0.04 -0.10 -0.09 0.17 -0.23 -0.04 -0.15 0.15 -0.03 -0.20 0.15 -0.07 -0.10 0.24 0.08 -0.24 0.16 -0.08 -0.02 0.12 0.37 0.01 0.12 0.31 0.05 -0.01 0.02 0.05 0.03 0.05 0.04 0.03 0.01 0.02 -0.00 -0.02 0.02 -0.04 -0.04 0.03 -0.05 -0.04 0.06 0.05 0.09 0.04 0.05 0.02 0.00 0.01 -0.03 -0.00 -0.03 -0.01 0.03 -0.10 -0.08 -0.02 0.01 0.02 -0.04 0.02 0.05 -0.03 0.01 0.03 -0.01 0.05 -0.00 -0.02 -0.09 0.02 -0.02 -0.10 0.03 -0.04 -0.08 0.06 -0.01 -0.12 0.00 0.00 -0.02 -0.01 0.02 -0.05 -0.04 -0.04 0.03 0.04 -0.00 -0.00 -0.02 -0.06 0.06 0.04 -0.06 0.06 0.07 -0.04 0.04 0.02 -0.08 0.10 0.08 -0.06 0.05 0.04 0.07 -0.00 0.12 -0.02 0.02 0.01 -0.18 0.25 -0.07 -0.13 0.31 -0.27 -0.27 0.32 0.04 -0.24 0.31 -0.03 0.07 -0.08 -0.02 0.08 -0.07 0.01 0.06 -0.13 -0.14 0.16 -0.13 0.03 0.06 -0.03 0.14 0.09 0.05 0.19 -0.06 0.00 -0.01 -0.08 -0.00 0.07 -0.05 -0.03 0.06 0.01 -0.04 -0.01 0.02 -0.03 -0.07 0.00 -0.01 -0.07 -0.11 0.01 0.13 -0.06 -0.04 0.12 0.03 -0.06 -0.00 0.01 -0.01 -0.03 0.02 0.01 -0.09 0.01 0.08 0.07 -0.03 0.08 0.11 -0.04 0.08 0.13 0.08 0.16 0.06 -0.07 -0.12 0.01 -0.11 -0.15 0.06 -0.09 -0.11 0.06 -0.08 -0.19 -0.07 0.04 0.01 -0.08 0.03 0.03 -0.07 0.00 0.03 -0.06 0.00 0.04 -0.01 -0.04 0.05 -0.01 -0.00 0.02 -0.08 -0.05 0.05 0.01 -0.07 0.06 0.01 -0.08 0.07 0.05 -0.12 0.04 -0.05 0.07 0.03 0.06 0.14 0.00 0.09 0.01 -0.17 0.10 0.37 -0.05 0.19 0.13 0.20 0.02 0.09 -0.10 0.12 0.21 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