Gaussian 16 GINC-IRENE4955 PENASFRA me_naphthalene_prot AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 192.96749999999997 1 1 AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4/rA:35nC3C3C3C3C3C3HC3C3HHC3C3HHHBCHHHCHHHN4CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;s26;/rC:-5.3859,-.3911,.7615;-4.0568,-.6436,.5597;-3.116,.3477,.1465;-3.6494,1.6722,.0422;-5.0307,1.9164,.2472;-5.8914,.9088,.5784;-6.0545,-1.1803,1.0852;-1.7248,.0842,-.1491;-2.7865,2.7516,-.2667;-5.3952,2.9327,.1379;-6.9466,1.1024,.7282;-1.456,2.5178,-.4568;-.9523,1.2008,-.406;-3.2009,3.7515,-.341;-.7823,3.3396,-.6769;.1015,1.0625,-.6178;-1.0417,-1.3947,-.4366;.5802,-1.3615,-.5703;.9715,-2.3805,-.6809;.9161,-.8061,-1.4571;1.0837,-.9199,.2997;-1.722,-2.0112,-1.8006;-1.3908,-1.4201,-2.6644;-1.4117,-3.0479,-1.9847;-2.82,-1.989,-1.8358;-3.5552,-1.9798,.9116;-3.3932,-2.1242,2.383;-4.3697,-2.0827,2.8639;-2.9066,-3.0788,2.5845;-2.7641,-1.3088,2.7361;-4.3029,-3.117,.3224;-3.6929,-4.0133,.4321;-5.2507,-3.2544,.8416;-4.476,-2.9167,-.7317;-2.5494,-2.0385,.5507; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_naphthalene_prot.log nprocshared=128 mem=30GB chk=me_naphthalene_prot.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 me_naphthalene_prot 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 22 22 22 26 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 19 20 21 23 24 25 27 31 35 28 29 30 32 33 34 1.3679 1.4066 1.0838 1.4277 1.4699 1.4317 1.4465 1.4177 1.4159 1.366 1.0852 1.0832 1.3819 1.6542 1.3643 1.0849 1.4109 1.0852 1.0838 1.6277 1.6442 1.0971 1.0989 1.0979 1.0978 1.0977 1.0988 1.4874 1.4831 1.0703 1.0893 1.0902 1.0887 1.0898 1.0893 1.0868 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 18 17 17 17 19 19 20 17 17 17 23 23 24 2 2 2 27 27 31 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 22 19 20 21 20 21 21 23 24 25 24 25 25 27 31 35 31 35 35 28 29 30 29 30 30 32 33 34 33 34 34 120.037 120.5977 119.3497 123.6944 117.6468 118.3988 114.7082 124.4979 120.7935 120.7845 119.6129 119.6025 121.463 118.2982 120.2385 119.1313 119.8133 121.0329 115.3657 126.5531 117.3412 119.61 118.9992 121.3897 120.2053 120.2594 119.5113 124.1535 118.4728 117.3367 114.0476 107.9701 110.5941 110.1604 112.4071 113.5816 106.2053 106.8501 107.2177 109.0323 112.1045 115.6216 106.935 105.3886 107.2263 111.2413 115.462 106.8488 111.9305 103.0537 107.3216 109.5914 108.4481 108.1187 110.6021 110.2637 109.7596 107.9673 110.2385 108.9208 109.5974 109.7781 110.2999 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 6 6 7 7 2 2 7 7 1 1 26 26 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 8 8 8 18 18 18 2 2 2 31 31 31 35 35 35 2 2 2 27 27 27 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 35 27 31 35 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 18 22 13 15 13 15 8 16 8 16 19 20 21 19 20 21 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 -0.8298 173.2085 -179.3833 -5.3449 -2.4059 179.3036 176.1656 -2.1249 4.1077 -176.1228 -169.8887 9.8809 -76.6781 52.2908 171.5499 97.6842 -133.3468 -14.0877 -4.3454 175.5187 175.8757 -4.2602 -173.9556 16.2274 5.8007 -164.0163 1.4586 -178.7493 -178.4055 1.3866 -0.2246 -179.8573 179.6411 0.0084 2.0681 -179.6629 -177.72 0.5489 -3.2503 179.026 167.5498 -10.1739 -173.3986 63.2579 16.9618 -106.3817 2.8629 -178.9303 -177.5133 0.6934 -1.0542 176.6933 -179.2744 -1.5268 175.5735 -66.2005 55.7596 -62.5171 55.709 177.6691 69.1086 -172.683 -49.3653 -56.3077 61.9007 -174.7816 66.062 -173.1101 -54.1542 -64.7613 56.0666 175.0225 -179.7743 -58.9464 60.0095 165.1403 -75.1657 45.9832 -66.2299 53.4641 174.613 46.142 165.836 -73.0151 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 28 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00326 0.00542 0.00622 0.00941 0.01130 0.01623 0.01752 0.01777 0.01955 0.01979 0.02075 0.02126 0.02157 0.02241 0.02263 0.02270 0.02332 0.02390 0.02466 0.02754 0.03930 0.04466 0.04660 0.05290 0.05903 0.06014 0.06163 0.06197 0.06286 0.06675 0.07633 0.08826 0.11430 0.13896 0.14621 0.15573 0.15927 0.15973 0.15995 0.16004 0.16007 0.16016 0.16053 0.16100 0.16130 0.16281 0.16316 0.16545 0.16637 0.16799 0.18925 0.19519 0.20900 0.21978 0.22066 0.22173 0.22736 0.23437 0.23783 0.24568 0.24976 0.26372 0.26699 0.31230 0.32991 0.33730 0.33754 0.33926 0.33965 0.34028 0.34261 0.34452 0.34841 0.34908 0.34996 0.35020 0.35067 0.35267 0.35377 0.35379 0.35409 0.35497 0.35587 0.35610 0.35990 0.37297 0.39105 0.40397 0.40810 0.42190 0.42851 0.43520 0.44408 0.48709 0.50532 0.50793 0.52602 1.08102 -3.97878593e-08 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 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 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 2.58333 2.65614 2.04445 2.69456 2.79998 2.69322 2.72330 2.67561 2.68297 2.58059 2.04873 2.04539 2.61348 2.97124 2.57433 2.04903 2.66547 2.04692 2.04998 2.95652 2.99118 2.08327 2.06580 2.06327 2.07967 2.07066 2.06865 2.83051 2.82434 1.93233 2.05667 2.05850 2.05650 2.05729 2.05459 2.05575 2.09578 2.11249 2.07484 2.14833 2.06053 2.07095 2.01536 2.18428 2.08228 2.10621 2.08920 2.08770 2.11442 2.06946 2.09924 2.08481 2.08626 2.11190 2.05359 2.25766 1.95192 2.10627 2.06929 2.10743 2.08623 2.10698 2.08996 2.14563 2.07979 2.05662 2.11644 2.09984 2.06607 1.84466 1.98309 2.01275 1.84398 1.84927 1.91546 1.78644 2.00318 2.05883 1.82160 1.83733 1.92532 1.94170 2.01386 1.85197 1.94666 1.87787 1.81999 1.88570 1.89706 1.89469 1.93203 1.92201 1.93119 1.87823 1.91573 1.90067 1.90895 1.92717 1.93228 0.00448 3.05645 -3.12387 -0.07191 -0.03560 3.12811 3.09304 -0.02643 0.03934 3.12622 -3.01212 0.07476 -1.57290 0.66727 2.67283 1.48313 -2.55988 -0.55433 -0.05361 3.07488 3.13928 -0.01541 -3.01245 0.36211 0.07250 -2.83613 0.02566 -3.12751 -3.10285 0.02717 -0.03822 3.12440 3.09042 -0.03015 0.02051 3.13964 -3.10931 0.00982 -0.08104 3.11305 2.86703 -0.22206 -2.41270 0.77342 0.95099 -2.14607 0.03265 -3.11538 -3.13043 0.00472 0.02912 3.11887 -3.10610 -0.01635 1.70169 -2.56760 -0.33452 -1.48360 0.53030 2.76338 1.80237 -2.51924 -0.20358 -1.29596 0.66562 2.98127 1.15771 -3.02805 -0.92637 -1.11802 0.97942 3.08109 -3.10391 -1.00647 1.09520 2.92624 -1.28101 0.83691 -1.11923 0.95670 3.07462 0.90242 2.97835 -1.18691 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 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 -0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 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 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-0.00006 -0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00023 0.00034 0.00023 0.00015 0.00026 0.00015 0.00012 0.00014 0.00000 0.00019 0.00022 0.00008 -0.00006 -0.00008 -0.00004 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 -0.00000 0.00010 0.00008 0.00009 0.00003 0.00001 0.00002 0.00002 -0.00000 0.00001 2.58331 2.65616 2.04445 2.69459 2.80000 2.69323 2.72325 2.67564 2.68295 2.58057 2.04873 2.04539 2.61349 2.97125 2.57435 2.04902 2.66545 2.04692 2.04998 2.95646 2.99118 2.08324 2.06579 2.06329 2.07966 2.07066 2.06864 2.83051 2.82433 1.93232 2.05667 2.05850 2.05650 2.05729 2.05458 2.05575 2.09578 2.11249 2.07484 2.14833 2.06052 2.07095 2.01535 2.18429 2.08228 2.10620 2.08921 2.08770 2.11443 2.06946 2.09924 2.08481 2.08625 2.11191 2.05360 2.25774 1.95183 2.10626 2.06930 2.10743 2.08622 2.10697 2.08997 2.14563 2.07979 2.05663 2.11640 2.09979 2.06616 1.84472 1.98308 2.01269 1.84404 1.84926 1.91543 1.78659 2.00317 2.05871 1.82155 1.83739 1.92533 1.94166 2.01389 1.85203 1.94662 1.87787 1.81999 1.88566 1.89707 1.89470 1.93204 1.92202 1.93120 1.87822 1.91571 1.90068 1.90895 1.92718 1.93229 0.00451 3.05647 -3.12389 -0.07193 -0.03560 3.12810 3.09308 -0.02640 0.03927 3.12624 -3.01218 0.07479 -1.57307 0.66703 2.67264 1.48295 -2.56013 -0.55452 -0.05354 3.07502 3.13926 -0.01536 -3.01265 0.36195 0.07238 -2.83620 0.02561 -3.12751 -3.10296 0.02710 -0.03818 3.12439 3.09053 -0.03009 0.02052 3.13966 -3.10935 0.00979 -0.08096 3.11312 2.86710 -0.22200 -2.41250 0.77370 0.95123 -2.14576 0.03257 -3.11544 -3.13046 0.00472 0.02913 3.11889 -3.10610 -0.01635 1.70192 -2.56727 -0.33429 -1.48344 0.53055 2.76353 1.80249 -2.51910 -0.20358 -1.29576 0.66584 2.98135 1.15764 -3.02812 -0.92642 -1.11805 0.97937 3.08107 -3.10393 -1.00651 1.09520 2.92635 -1.28093 0.83700 -1.11920 0.95671 3.07464 0.90244 2.97835 -1.18691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001087 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.935288e-08 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 22 22 22 26 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 19 20 21 23 24 25 27 31 35 28 29 30 32 33 34 1.367 1.4056 1.0819 1.4259 1.4817 1.4252 1.4411 1.4159 1.4198 1.3656 1.0841 1.0824 1.383 1.5723 1.3623 1.0843 1.4105 1.0832 1.0848 1.5645 1.5829 1.1024 1.0932 1.0918 1.1005 1.0957 1.0947 1.4978 1.4946 1.0225 1.0883 1.0893 1.0883 1.0887 1.0872 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 18 17 17 17 19 19 20 17 17 17 23 23 24 2 2 2 27 27 31 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 22 19 20 21 20 21 21 23 24 25 24 25 25 27 31 35 31 35 35 28 29 30 29 30 30 32 33 34 33 34 34 120.0793 121.0367 118.8797 123.0901 118.0594 118.6566 115.4715 125.1502 119.3057 120.6768 119.7025 119.6165 121.1475 118.5715 120.2777 119.4506 119.5338 121.0032 117.6623 129.3542 111.8369 120.6805 118.5615 120.747 119.532 120.7212 119.7458 122.9353 119.1634 117.8358 121.2632 120.3121 118.377 105.6911 113.6224 115.3219 105.6525 105.9552 109.7476 102.3552 114.7739 117.9625 104.3699 105.2712 110.3127 111.2511 115.3856 106.1103 111.5354 107.5941 104.2775 108.0428 108.6936 108.5579 110.6972 110.1233 110.6488 107.6144 109.7633 108.9003 109.375 110.4189 110.7114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 26 26 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 8 8 8 18 18 18 2 2 2 31 31 31 35 35 35 2 2 2 27 27 27 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 35 27 31 35 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 18 22 13 15 13 15 8 16 8 16 19 20 21 19 20 21 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 0.2566 175.1214 -178.9848 -4.12 -2.0397 179.2278 177.218 -1.5145 2.2538 179.1191 -172.582 4.2833 -90.1206 38.2318 153.1417 84.9771 -146.6705 -31.7606 -3.0718 176.1778 179.8672 -0.8832 -172.6008 20.7471 4.1537 -162.4983 1.4703 -179.1932 -177.78 1.5566 -2.1897 179.0148 177.0679 -1.7276 1.1749 179.8882 -178.1505 0.5629 -4.6435 178.3644 164.2687 -12.7233 -138.2376 44.3138 54.488 -122.9606 1.8705 -178.4984 -179.3605 0.2706 1.6684 178.6981 -177.9664 -0.9367 97.4997 -147.1128 -19.1668 -85.0037 30.3838 158.3298 103.2684 -144.3417 -11.6645 -74.2529 38.1371 170.8142 66.3317 -173.4943 -53.0773 -64.0576 56.1164 176.5334 -177.8407 -57.6667 62.7503 167.6614 -73.3962 47.9514 -64.1274 54.815 176.1627 51.7048 170.6471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 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 1 No pseudopotential on this center. 35 35 35 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 0 192.96749999999997 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0.38570 -0.05051 -0.11442 0.01896 0.00803 0.01838 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 C C C C C C H C C H H C C H H H B C H H H C H H H N C H H H C H H H H -0.289171 -0.076487 -0.034269 0.391075 -0.351892 -0.421845 0.189070 0.269790 -0.152489 0.216437 0.271279 -0.454547 0.031727 0.235979 0.267066 0.234790 -0.216898 -0.614193 0.194052 0.166704 0.183344 -0.792838 0.269748 0.208069 0.195790 -0.023476 -0.503972 0.251795 0.245010 0.253970 -0.346954 0.253915 0.222295 0.256937 0.470190 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.461513 -0.447052 -0.432924 -0.389201 -0.359461 -0.060618 -0.028965 -0.014481 -0.006628 0.008752 1.225369 1.426661 1.165968 1.154604 1.213162 1.236473 1.219799 1.209025 0.234217 0.200559 6.214535621630D+02 -16.0568 -6.6864 2.2671 17.5405 -20.0807 -55.8907 -88.7882 23.7021 -14.4668 -7.4008 34.8391 -0.9708 -33.8683 23.7021 -14.4668 -7.4008 441.9449 16.3382 -10.5305 142.2896 -66.9344 64.0354 263.3191 -9.6444 6.1468 23.2326 -4636.6267 -1712.9381 -531.1062 236.7143 -99.3568 72.6018 -2.9607 254.9913 38.0476 -925.1724 -1182.8374 -424.8359 -54.7172 30.6637 54.5959 0 -624.3160781 7.8E-9 9.19E-6 25.9020519,-0.7217816,-25.1802703,17.6218978,-10.7557372,-5.502283 C01 [X(C14H19B1N1)] -0.7467488 -2.2194445 0.7202296 0.000005449 -0.000007118 -0.000003079 -0.000011344 0.000007363 0.000004502 0.000001629 -0.000007846 0.000005623 0.000008071 -0.000004284 0.000004057 -0.000007064 -0.000002397 0.000008717 -0.000000118 0.000009361 -0.000004866 0.000000923 -0.000002002 -0.000006323 0.000021721 0.000008024 -0.000007349 -0.000000072 0.000005974 0.000010103 -0.000000212 -0.000000268 0.000003935 -0.000001162 -0.000000935 0.000000124 0.000001206 0.000003985 0.000010072 -0.000008588 -0.000002399 0.000008710 0.000000885 0.000000623 0.000007307 0.000000873 0.000002158 0.000011698 0.000002392 -0.000002173 0.000005035 0.000007804 -0.000004150 0.000034535 -0.000016107 -0.000020927 -0.000000875 0.000000306 0.000010008 -0.000005152 -0.000000702 0.000008719 -0.000000016 -0.000000956 0.000004922 0.000006243 -0.000012493 0.000026601 -0.000045864 0.000005625 -0.000009694 0.000003050 0.000012553 -0.000000502 -0.000008157 0.000016767 0.000009167 0.000007866 -0.000014816 0.000002520 -0.000006919 0.000003000 -0.000008769 -0.000001599 -0.000008056 -0.000004373 -0.000006400 -0.000003638 -0.000004824 -0.000004915 -0.000001495 -0.000003922 -0.000001552 -0.000001060 -0.000001558 -0.000004878 -0.000001952 0.000000475 -0.000006465 0.000002359 -0.000003460 -0.000008883 0.000000849 -0.000000118 -0.000005290 -0.000002580 -0.000008180 -0.000002994 192.96749999999997 AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4/rA:35nC3C3C3C3C3C3HC3C3HHC3C3HHHBCHHHCHHHN4CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;s26;/rC:-5.3596,-.3981,.7872;-4.0528,-.6269,.4576;-3.1587,.4083,.055;-3.7026,1.7256,.0637;-5.0631,1.9433,.39;-5.8819,.9057,.7331;-6.0048,-1.2067,1.1041;-1.7708,.2205,-.2842;-2.8686,2.8331,-.2424;-5.4444,2.9581,.3731;-6.9211,1.075,.9838;-1.5431,2.6545,-.5011;-1.0045,1.3509,-.5028;-3.3054,3.8255,-.2462;-.9012,3.5014,-.7109;.0495,1.2385,-.7333;-1.0208,-1.0889,-.7262;.4024,-1.4345,-.1759;.2374,-2.138,.6567;1.0315,-1.9684,-.8929;.9564,-.5939,.2468;-1.6719,-2.0614,-1.7918;-1.103,-1.8262,-2.704;-1.4804,-3.1264,-1.619;-2.7218,-1.9024,-2.0579;-3.5189,-1.9976,.6354;-2.936,-2.18,2.0031;-3.7467,-2.1155,2.7264;-2.4548,-3.1561,2.0502;-2.2125,-1.3865,2.1799;-4.4635,-3.103,.2897;-3.8891,-4.027,.2505;-5.2287,-3.1863,1.0576;-4.9117,-2.8934,-.6791;-2.7579,-2.0955,-.0405; Gaussian 16 GINC-IRENE4955 PENASFRA me_naphthalene_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999997 AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4/rA:35nC3C3C3C3C3C3HC3C3HHC3C3HHHBCHHHCHHHN4CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;s26;/rC:-5.3596,-.3981,.7872;-4.0528,-.6269,.4576;-3.1587,.4083,.055;-3.7026,1.7256,.0637;-5.0631,1.9433,.39;-5.8819,.9057,.7331;-6.0048,-1.2067,1.1041;-1.7708,.2205,-.2842;-2.8686,2.8331,-.2424;-5.4444,2.9581,.3731;-6.9211,1.075,.9838;-1.5431,2.6545,-.5011;-1.0045,1.3509,-.5028;-3.3054,3.8255,-.2462;-.9012,3.5014,-.7109;.0495,1.2386,-.7333;-1.0208,-1.0889,-.7262;.4024,-1.4345,-.1759;.2374,-2.138,.6567;1.0315,-1.9684,-.8929;.9564,-.5939,.2468;-1.6719,-2.0614,-1.7918;-1.103,-1.8262,-2.704;-1.4804,-3.1264,-1.619;-2.7218,-1.9024,-2.0579;-3.5189,-1.9976,.6354;-2.936,-2.18,2.0031;-3.7467,-2.1155,2.7264;-2.4548,-3.1561,2.0502;-2.2125,-1.3865,2.1799;-4.4635,-3.103,.2897;-3.8891,-4.027,.2505;-5.2287,-3.1863,1.0576;-4.9117,-2.8934,-.6791;-2.7579,-2.0955,-.0405; me_naphthalene_prot Redundant internal coordinates found in file. (old form). Charge = 1 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 22 22 22 26 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 19 20 21 23 24 25 27 31 35 28 29 30 32 33 34 1.367 1.4056 1.0819 1.4259 1.4817 1.4252 1.4411 1.4159 1.4198 1.3656 1.0841 1.0824 1.383 1.5723 1.3623 1.0843 1.4105 1.0832 1.0848 1.5645 1.5829 1.1024 1.0932 1.0918 1.1005 1.0957 1.0947 1.4978 1.4946 1.0225 1.0883 1.0893 1.0883 1.0887 1.0872 1.0879 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 18 17 17 17 19 19 20 17 17 17 23 23 24 2 2 2 27 27 31 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 22 19 20 21 20 21 21 23 24 25 24 25 25 27 31 35 31 35 35 28 29 30 29 30 30 32 33 34 33 34 34 120.0793 121.0367 118.8797 123.0901 118.0594 118.6566 115.4715 125.1502 119.3057 120.6768 119.7025 119.6165 121.1475 118.5715 120.2777 119.4506 119.5338 121.0032 117.6623 129.3542 111.8369 120.6805 118.5615 120.747 119.532 120.7212 119.7458 122.9353 119.1634 117.8358 121.2632 120.3121 118.377 105.6911 113.6224 115.3219 105.6525 105.9552 109.7476 102.3552 114.7739 117.9625 104.3699 105.2712 110.3127 111.2511 115.3856 106.1103 111.5354 107.5941 104.2775 108.0428 108.6936 108.5579 110.6972 110.1233 110.6488 107.6144 109.7633 108.9003 109.375 110.4189 110.7114 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 6 6 7 7 2 2 7 7 1 1 26 26 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 8 8 8 18 18 18 2 2 2 31 31 31 35 35 35 2 2 2 27 27 27 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 35 27 31 35 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 18 22 13 15 13 15 8 16 8 16 19 20 21 19 20 21 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 0.2566 175.1214 -178.9848 -4.12 -2.0397 179.2278 177.218 -1.5145 2.2538 179.1191 -172.582 4.2833 -90.1206 38.2318 153.1417 84.9771 -146.6705 -31.7606 -3.0718 176.1778 179.8672 -0.8832 -172.6008 20.7471 4.1537 -162.4983 1.4703 -179.1932 -177.78 1.5566 -2.1897 179.0148 177.0679 -1.7276 1.1749 179.8882 -178.1505 0.5629 -4.6435 178.3644 164.2687 -12.7233 -138.2376 44.3138 54.488 -122.9606 1.8705 -178.4984 -179.3605 0.2706 1.6684 178.6981 -177.9664 -0.9367 97.4997 -147.1128 -19.1668 -85.0037 30.3838 158.3298 103.2684 -144.3417 -11.6645 -74.2529 38.1371 170.8142 66.3317 -173.4943 -53.0773 -64.0576 56.1164 176.5334 -177.8407 -57.6667 62.7503 167.6614 -73.3962 47.9514 -64.1274 54.815 176.1627 51.7048 170.6471 -68.0052 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. 0.00152 0.00216 0.00351 0.00450 0.00917 0.00985 0.01374 0.01644 0.01679 0.01787 0.01843 0.02007 0.02084 0.02314 0.02436 0.02535 0.02573 0.02639 0.02752 0.02858 0.03243 0.03733 0.03897 0.04459 0.04640 0.04823 0.04860 0.04880 0.04982 0.05096 0.05427 0.05631 0.06348 0.09585 0.10181 0.10635 0.10754 0.11134 0.11312 0.11454 0.11960 0.12025 0.12247 0.12492 0.12841 0.13100 0.13912 0.14878 0.15289 0.16983 0.17160 0.17346 0.18130 0.18341 0.18698 0.18913 0.19028 0.19658 0.20163 0.20458 0.21285 0.21978 0.24491 0.25124 0.27170 0.27955 0.28477 0.29635 0.32130 0.32614 0.32799 0.32942 0.33866 0.34058 0.34168 0.34485 0.34577 0.35148 0.35412 0.35480 0.35628 0.35745 0.35987 0.36076 0.36171 0.36324 0.36450 0.36602 0.36834 0.38051 0.41011 0.41213 0.42399 0.44947 0.48823 0.51642 0.52268 0.52686 0.92346 Angle between quadratic step and forces= 70.08 degrees. 1 2 0.00039161 0.00000010 0.00000008 0.00000001 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 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 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 2.58333 2.65614 2.04445 2.69456 2.79998 2.69322 2.72330 2.67561 2.68297 2.58059 2.04873 2.04539 2.61348 2.97124 2.57433 2.04903 2.66547 2.04692 2.04998 2.95652 2.99118 2.08327 2.06580 2.06327 2.07967 2.07066 2.06865 2.83051 2.82434 1.93233 2.05667 2.05850 2.05650 2.05729 2.05459 2.05575 2.09578 2.11249 2.07484 2.14833 2.06053 2.07095 2.01536 2.18428 2.08228 2.10621 2.08920 2.08770 2.11442 2.06946 2.09924 2.08481 2.08626 2.11190 2.05359 2.25766 1.95192 2.10627 2.06929 2.10743 2.08623 2.10698 2.08996 2.14563 2.07979 2.05662 2.11644 2.09984 2.06607 1.84466 1.98309 2.01275 1.84398 1.84927 1.91546 1.78644 2.00318 2.05883 1.82160 1.83733 1.92532 1.94170 2.01386 1.85197 1.94666 1.87787 1.81999 1.88570 1.89706 1.89469 1.93203 1.92201 1.93119 1.87823 1.91573 1.90067 1.90895 1.92717 1.93228 0.00448 3.05645 -3.12387 -0.07191 -0.03560 3.12811 3.09304 -0.02643 0.03934 3.12622 -3.01212 0.07476 -1.57290 0.66727 2.67283 1.48313 -2.55988 -0.55433 -0.05361 3.07488 3.13928 -0.01541 -3.01245 0.36211 0.07250 -2.83613 0.02566 -3.12751 -3.10285 0.02717 -0.03822 3.12440 3.09042 -0.03015 0.02051 3.13964 -3.10931 0.00982 -0.08104 3.11305 2.86703 -0.22206 -2.41270 0.77342 0.95099 -2.14607 0.03265 -3.11538 -3.13043 0.00472 0.02912 3.11887 -3.10610 -0.01635 1.70169 -2.56760 -0.33452 -1.48360 0.53030 2.76338 1.80237 -2.51924 -0.20358 -1.29596 0.66562 2.98127 1.15771 -3.02805 -0.92637 -1.11802 0.97942 3.08109 -3.10391 -1.00647 1.09520 2.92624 -1.28101 0.83691 -1.11923 0.95670 3.07462 0.90242 2.97835 -1.18691 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 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2.537548 3.937602 4.670288 4.400646 3.555664 2.529347 4.934005 5.738213 5.332408 4.924491 3.894287 5.949884 5.934845 4.413328 2.121516 3.231464 3.075581 3.886145 4.016595 2.060992 3.147325 2.277323 2.026942 1.022543 2.053058 2.938299 2.363792 2.393773 2.008270 2.257172 2.915566 2.384047 0.000000 0.6298583 0.5849270 0.3460024 1 -624.316078084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.18D+02 4.92D+00. AX will form 102 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.03D+01 4.15D-01. 105 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 2.62D-01 1.28D-01. 105 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 2.88D-03 7.36D-03. 105 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.27D-05 5.19D-04. 105 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.51D-07 3.27D-05. 102 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 8.76D-10 1.90D-06. 34 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 4.17D-12 1.19D-07. 3 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 2.13D-14 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 769 with 108 vectors. Isotropic polarizability for W= 0.000000 206.89 Bohr**3. 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0.16750 0.76041 0.53277 0.52405 0.42657 0.45535 0.17250 0.23943 0.33563 -0.03233 -0.03762 0.09724 -0.00683 0.00484 0.01039 0.00485 0.01696 0.02137 0.27084 0.48913 0.01859 -0.01970 0.00561 0.01384 0.00525 0.27081 0.48823 0.00092 -0.05609 0.01431 0.00445 0.00608 1.10440 0.88464 0.23942 0.23217 0.16887 0.75673 0.53043 0.52764 0.43218 0.45373 0.19062 0.21151 0.34843 0.20357 0.06752 0.03428 0.01009 0.00405 0.00842 0.00663 0.01701 0.02221 1.10449 0.88462 0.23188 0.23704 0.16342 0.76120 0.52497 0.53023 0.41679 0.47482 0.27684 0.16226 0.35422 -0.21093 0.08334 -0.11772 0.02996 0.00388 0.00446 0.01194 0.02417 0.01640 0.27102 0.48856 0.01707 -0.03735 0.00584 0.01354 0.00533 0.27106 0.48939 0.00611 -0.05823 0.00791 0.01089 0.00580 0.27267 0.48345 0.03046 -0.04636 0.01465 0.00448 0.00587 1.13282 0.85378 0.19227 0.15588 0.10546 0.65820 0.40703 0.33446 0.24345 0.43182 0.09237 0.03919 0.08749 0.20075 0.04767 0.02924 0.08184 0.01917 0.02218 0.02209 0.02776 0.03199 1.10420 0.88491 0.22540 0.21430 0.21291 0.72429 0.53370 0.50681 0.50739 0.50090 0.31479 0.37682 0.36727 0.17637 -0.05432 -0.00984 -0.00240 0.00208 0.00706 0.00950 0.00373 0.00832 0.26137 0.48906 0.03746 -0.00704 0.00661 0.00854 0.00995 0.26728 0.47635 0.03786 0.02770 0.00856 0.00692 0.00862 0.26850 0.47590 0.05210 -0.00426 0.00791 0.01001 0.00649 1.10420 0.88490 0.21416 0.21857 0.21941 0.72010 0.50612 0.51721 0.52182 0.55376 0.35531 0.36250 0.40540 0.18172 -0.02636 -0.00310 0.02689 0.00446 0.00716 0.00350 0.01224 0.00287 0.25928 0.46908 0.00611 -0.02927 0.00713 0.00615 0.01177 0.26557 0.47092 0.01257 0.01923 0.00502 0.01272 0.00590 0.26876 0.48086 0.03544 -0.00496 0.01235 0.00540 0.00637 1.09542 0.89592 0.26743 0.25440 0.26265 0.85844 0.61631 0.60178 0.61238 0.68224 0.41745 0.38150 0.40148 -0.33922 0.02626 -0.02862 -0.02054 0.00652 0.00988 0.00711 0.00795 0.00673 1.10441 0.88475 0.22591 0.23516 0.17432 0.74425 0.53493 0.55066 0.43908 0.52485 0.31517 0.35332 0.14950 0.20396 -0.00177 0.02959 -0.01930 0.01713 0.01601 0.00462 0.00584 0.01158 0.26993 0.46466 -0.00708 -0.00093 0.00900 0.00482 0.00780 0.26995 0.47076 -0.01197 0.00442 0.00657 0.01211 0.00316 0.26948 0.46490 -0.01737 0.00669 0.00892 0.00985 0.00355 1.10438 0.88481 0.20918 0.19515 0.23257 0.74057 0.50251 0.47837 0.54660 0.53857 0.26006 0.22962 0.33585 0.09227 -0.01950 -0.01016 -0.02905 0.01139 0.01271 0.00492 0.00746 0.01868 0.27004 0.46772 -0.00836 -0.00501 0.00583 0.01101 0.00486 0.27084 0.46798 0.00911 0.00738 0.00931 0.00410 0.00899 0.26959 0.46328 -0.01470 0.00319 0.00600 0.00369 0.01201 0.26366 0.38570 -0.05051 -0.11442 0.01896 0.00803 0.01838 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 C C C C C C H C C H H C C H H H B C H H H C H H H N C H H H C H H H H -0.289171 -0.076487 -0.034269 0.391076 -0.351892 -0.421845 0.189070 0.269790 -0.152489 0.216437 0.271279 -0.454547 0.031727 0.235979 0.267066 0.234790 -0.216898 -0.614193 0.194052 0.166704 0.183344 -0.792838 0.269748 0.208069 0.195790 -0.023476 -0.503972 0.251795 0.245010 0.253970 -0.346954 0.253915 0.222295 0.256937 0.470190 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 12 13 17 18 22 26 27 31 C C C C C C C C C C B C C N C C -0.100101 -0.076487 -0.034269 0.391076 -0.135455 -0.150566 0.269790 0.083491 -0.187481 0.266517 -0.216898 -0.070093 -0.119231 0.446715 0.246803 0.386192 1.00000 244.035 -1.834 236.975 -28.804 -7.629 139.663 234.737 3.731 224.109 -24.378 -8.689 146.639 -9.9009 -0.0011 -0.0010 0.0015 10.8667 22.7330 58.9827 102.6667 114.2390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.3961 102.5099 113.9626 123.6147 153.5257 171.9022 182.8162 194.9161 211.9950 241.2466 259.0720 268.3570 302.1448 313.3951 330.2621 372.1337 401.8308 447.3043 455.6324 480.9455 497.6538 519.8336 538.9004 551.0359 608.9568 647.1368 661.4830 695.4262 760.2915 787.3320 793.8554 801.7607 823.8601 844.7934 853.1030 899.6871 917.4503 945.1878 968.5269 969.6646 1021.0310 1025.3767 1030.0780 1043.4501 1071.4896 1081.9218 1113.1464 1151.4035 1157.8161 1183.8785 1191.4054 1205.1330 1216.3380 1236.5087 1257.7247 1283.4659 1291.2273 1334.7575 1342.5321 1370.7167 1384.0247 1409.3751 1420.5794 1442.1447 1461.0276 1461.8737 1465.9636 1476.9332 1479.4440 1491.3227 1494.6882 1502.0319 1504.6818 1507.3917 1527.7811 1531.4278 1566.9116 1640.7074 1665.4526 1707.6845 3008.9657 3013.2554 3076.2851 3087.8152 3089.1007 3101.9318 3118.2119 3137.9858 3190.8207 3192.2510 3197.3918 3199.8392 3203.6329 3204.1803 3209.8037 3220.7666 3223.2757 3235.3986 3441.4754 3.6287 2.8148 2.8002 2.3205 1.4225 3.7710 3.0325 1.7953 2.4710 1.2042 1.8280 2.0737 1.4870 2.0449 1.9766 3.3234 2.5365 2.8643 2.5420 3.2572 4.2275 3.5964 4.1878 5.6366 3.8560 3.5563 3.3251 1.3063 3.5544 1.5111 1.8563 4.3115 1.7674 2.1581 2.0227 2.6259 2.3797 1.4167 1.4186 2.5953 1.5649 2.3776 1.3512 2.6330 1.6947 1.5763 2.0015 2.5543 2.1418 1.5207 1.5076 1.5989 1.3109 1.9608 1.7103 1.8712 2.0144 1.2492 1.5118 3.0492 1.7967 4.2466 1.5697 1.0694 1.1402 1.3770 1.1447 1.1252 1.1337 1.2068 1.1759 1.2647 1.1279 1.8896 1.0567 1.1548 3.4750 6.4167 5.4048 6.1962 1.0498 1.0461 1.0864 1.0535 1.0568 1.0315 1.1023 1.1035 1.0885 1.1087 1.0913 1.1080 1.0928 1.1048 1.1080 1.0980 1.0928 1.0969 1.0760 0.0073 0.0174 0.0214 0.0209 0.0198 0.0657 0.0597 0.0402 0.0654 0.0413 0.0723 0.0880 0.0800 0.1183 0.1270 0.2712 0.2413 0.3377 0.3109 0.4439 0.6169 0.5726 0.7166 1.0084 0.8425 0.8775 0.8572 0.3722 1.2105 0.5519 0.6893 1.6329 0.7068 0.9075 0.8673 1.2523 1.1802 0.7457 0.7840 1.4378 0.9612 1.4728 0.8447 1.6891 1.1463 1.0871 1.4612 1.9952 1.6917 1.2558 1.2608 1.3681 1.1427 1.7663 1.5940 1.8161 1.9788 1.3112 1.6055 3.3755 2.0277 4.9699 1.8664 1.3104 1.4340 1.7339 1.4494 1.4461 1.4619 1.5813 1.5479 1.6812 1.5046 2.5298 1.4531 1.5957 5.0268 10.1771 8.8328 10.6461 5.6001 5.5961 6.0574 5.9183 5.9418 5.8478 6.3150 6.4018 6.5293 6.6564 6.5734 6.6843 6.6080 6.6831 6.7260 6.7110 6.6895 6.7650 7.5085 1.3430 0.0638 1.4711 2.1140 0.6221 4.1177 10.4220 2.6404 0.6070 1.6130 0.7623 0.4955 0.7975 0.5150 1.4709 11.3334 1.3416 9.2393 0.4811 0.8649 2.8944 5.7698 2.7354 3.5335 1.2296 2.9420 3.0845 5.2195 5.5006 8.0919 48.1765 0.7881 4.5874 5.3806 62.6461 31.4656 7.4755 2.1564 1.6187 16.6092 2.0398 8.7695 1.3938 19.1696 4.6370 13.5245 3.1566 51.6284 85.6736 8.6501 30.1052 20.7850 49.5284 3.0867 11.0438 47.4519 43.5636 90.2894 106.6912 35.4331 12.7334 6.5974 6.3503 3.1081 10.2362 3.0873 3.0922 5.2701 6.1943 2.3394 22.1844 2.2407 41.0313 9.3554 25.6931 28.8475 36.4647 12.4923 7.8360 0.6925 2.5156 4.1223 11.2733 9.2923 12.0809 0.6987 17.2946 14.6698 3.4554 2.7423 1.6146 1.5204 1.4575 2.0913 0.3841 8.9840 6.2034 1.6022 348.0022 -0.02 -0.02 -0.11 -0.00 -0.01 -0.03 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.11 -0.04 -0.03 -0.17 -0.03 -0.02 -0.11 0.01 -0.00 0.03 0.03 -0.00 0.08 -0.03 -0.02 -0.13 -0.06 -0.04 -0.24 0.05 0.00 0.17 0.03 -0.00 0.13 0.03 0.00 0.09 0.06 0.01 0.25 0.04 0.00 0.15 -0.04 0.00 -0.06 -0.02 -0.06 -0.16 0.01 -0.05 -0.15 -0.08 -0.08 -0.21 0.05 -0.09 -0.19 -0.13 0.06 -0.06 -0.16 0.05 -0.09 -0.17 0.05 -0.10 -0.14 0.11 -0.00 0.03 0.01 0.05 0.07 0.12 0.05 0.07 0.04 0.06 0.19 0.19 0.07 -0.02 0.22 0.02 0.05 -0.05 0.18 0.07 -0.04 0.30 0.05 0.03 0.19 0.05 -0.18 0.15 0.01 -0.03 0.04 0.05 -0.01 0.06 0.05 0.00 0.07 0.03 0.01 0.04 -0.00 -0.01 -0.04 -0.01 -0.03 -0.06 0.02 -0.03 -0.00 0.06 -0.02 0.09 0.03 0.02 0.05 -0.02 -0.01 -0.10 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-0.02 -0.14 0.01 -0.03 -0.07 0.02 -0.01 -0.06 0.01 0.01 -0.04 0.02 0.01 0.06 0.02 -0.00 0.08 0.01 -0.03 -0.01 0.02 -0.04 -0.09 -0.01 0.02 -0.11 0.02 0.03 0.12 0.03 -0.00 0.16 0.01 -0.04 -0.01 -0.00 0.03 0.02 -0.02 0.02 -0.12 0.03 0.03 0.23 -0.00 0.04 0.04 -0.04 0.03 -0.20 -0.03 -0.02 -0.06 -0.08 -0.02 0.06 -0.19 0.32 0.32 -0.13 -0.36 0.26 0.02 0.05 -0.22 -0.01 -0.07 -0.02 0.01 -0.10 -0.01 -0.00 -0.06 0.03 -0.01 -0.08 -0.04 0.04 0.01 0.02 -0.09 0.09 0.08 -0.15 0.15 0.01 -0.11 0.08 0.19 -0.08 0.08 0.08 0.09 -0.03 -0.03 0.11 -0.02 0.07 0.01 -0.01 -0.11 0.19 -0.08 -0.09 0.10 -0.00 0.09 0.03 -0.00 0.02 0.03 0.00 0.03 0.02 0.00 0.01 -0.00 -0.00 -0.02 -0.01 -0.02 -0.06 0.00 -0.02 -0.04 0.04 -0.00 0.04 0.02 0.02 -0.00 -0.01 0.01 0.00 -0.03 -0.03 -0.11 -0.01 -0.03 -0.06 -0.01 0.03 0.03 0.01 0.04 0.01 -0.03 0.00 0.00 -0.01 0.05 0.06 0.01 0.06 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.06 0.38 0.29 -0.12 -0.36 0.16 0.15 0.09 -0.36 -0.02 -0.01 0.03 -0.01 -0.06 0.03 -0.04 -0.01 0.07 -0.02 -0.00 0.02 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