Gaussian 16 GINC-IRENE5965 PENASFRA tbu_nmeimidazole_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=300 182.95279999999997 1 1 AuxInfo=1/0/N:16,20,24,28,32,36,1,2,12,4,14,15,7,6,5/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3/rA:39nCC3HC3NNBHHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s2;s1s2;s4;s4;s6;s1;s1;s1;s5s6;s12;s7;s7;s14;s16;s16;s16;s14;s20;s20;s20;s14;s24;s24;s24;s15;s28;s28;s28;s15;s32;s32;s32;s15;s36;s36;s36;/rC:-4.1911,.023,1.0184;-1.6866,-.0305,.6978;-1.5045,-.0742,1.7578;-.8079,-.0066,-.354;-2.9814,.0252,.2099;-1.642,.0616,-1.4574;.8097,-.0009,-.5443;-1.2813,.0962,-2.3993;-4.203,.9038,1.66;-5.0617,.0397,.3651;-4.2167,-.8778,1.6311;-2.9285,.0807,-1.1145;-3.7743,.1267,-1.7789;1.4148,-1.4692,-.0369;1.4232,1.4418,.0273;.8498,-2.5636,-.9612;-.2465,-2.5899,-.931;1.1492,-2.393,-2.0007;1.2081,-3.5608,-.6668;1.0346,-1.8633,1.4018;-.0486,-1.9766,1.5159;1.4845,-2.8297,1.6716;1.374,-1.1299,2.1376;2.9449,-1.5342,-.1435;3.3058,-2.5598,.0236;3.2919,-1.2143,-1.1316;3.4285,-.8973,.6032;2.8111,1.7363,-.5671;3.5673,1.0225,-.2362;2.7811,1.6999,-1.6612;3.1578,2.7384,-.274;.5114,2.5963,-.4299;.3675,2.5759,-1.517;-.478,2.5491,.0383;.9481,3.5717,-.1724;1.5336,1.5166,1.557;2.2782,.8124,1.9398;1.8356,2.5217,1.8859;.5788,1.2882,2.0458; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_nmeimidazole_prot.log nprocshared=128 mem=30GB chk=tbu_nmeimidazole_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 tbu_nmeimidazole_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 R37 R38 R39 1 1 1 1 2 2 2 4 4 5 6 6 7 7 12 14 14 14 15 15 15 16 16 16 20 20 20 24 24 24 28 28 28 32 32 32 36 36 36 5 9 10 11 3 4 5 6 7 12 8 12 14 15 13 16 20 24 28 32 36 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 1.455 1.0898 1.0886 1.0897 1.0764 1.3707 1.3848 1.3849 1.6288 1.3266 1.0092 1.3315 1.6672 1.6686 1.0765 1.5398 1.5394 1.5352 1.5383 1.5406 1.5355 1.097 1.0951 1.0998 1.0951 1.0996 1.0929 1.0999 1.0951 1.0941 1.0911 1.0951 1.1001 1.0968 1.0956 1.0992 1.094 1.0999 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 8 4 4 14 5 5 6 7 7 7 16 16 20 7 7 7 28 28 32 14 14 14 17 17 18 14 14 14 21 21 22 14 14 14 25 25 26 15 15 15 29 29 30 15 15 15 33 33 34 15 15 15 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 8 12 12 14 15 15 6 13 13 16 20 24 20 24 24 28 32 36 32 36 36 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 109.5726 109.3539 109.4677 109.3975 109.6883 109.3465 130.3821 120.4498 109.1656 103.0697 136.5814 120.3245 125.5537 126.0172 108.4291 122.007 112.1766 125.8157 108.7725 109.1588 121.5847 107.1588 125.9125 126.9279 108.0659 114.8515 112.2052 106.7637 107.0911 107.4675 111.4046 109.1886 114.19 106.0136 108.1027 107.5576 111.5415 111.0242 111.363 107.6381 107.2463 107.8325 111.6021 110.6887 112.3794 106.75 107.8429 107.3096 110.8505 111.4716 111.6211 107.7886 107.1038 107.8041 112.5101 110.7867 110.8412 107.4687 107.2595 107.7633 110.9692 112.0479 111.1219 107.7153 107.5047 107.2693 111.483 111.236 111.798 107.2537 107.613 107.2182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 4 4 8 8 4 4 4 15 15 15 4 4 4 14 14 14 7 7 7 20 20 20 24 24 24 7 7 7 16 16 16 24 24 24 7 7 7 16 16 16 20 20 20 7 7 7 32 32 32 36 36 36 7 7 7 28 28 28 36 36 36 7 7 7 28 28 28 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 2 12 2 12 2 12 6 7 6 7 1 12 1 12 8 12 8 12 14 15 14 15 6 13 6 13 5 13 5 13 16 20 24 16 20 24 28 32 36 28 32 36 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 62.0361 -117.9636 -178.0639 1.9364 -58.2903 121.71 -179.5371 -1.4379 -0.1253 177.9738 -0.4159 179.5839 -179.8961 0.1037 179.8165 0.1095 1.3299 -178.3771 67.4117 -67.3138 -114.7334 110.5411 179.967 -0.343 -0.0328 179.6572 -0.0497 -179.7356 -179.7433 0.5707 63.8625 -55.1775 -178.2948 -168.1216 72.8384 -50.2789 -159.1946 -42.4413 77.9888 72.9598 -170.2869 -49.8568 -59.6285 60.4186 -179.4081 64.4231 -175.5298 -55.3564 179.2949 -60.658 59.5153 62.3982 -178.8595 -58.8963 -57.3666 61.3757 -178.6611 -171.9843 -53.2421 66.7211 -169.9485 -49.8753 70.7442 -51.5282 68.5451 -170.8354 62.871 -177.0557 -56.4363 -66.2346 54.0887 173.6715 175.0942 -64.5825 55.0003 60.0063 -179.6704 -60.0876 -53.7546 66.6959 -173.3168 66.3713 -173.1782 -53.1909 -178.1695 -57.719 62.2683 66.6518 -173.6846 -53.8536 -57.9427 61.7209 -178.4481 -172.0123 -52.3487 67.4824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00209 0.00260 0.00288 0.00321 0.00329 0.00443 0.00732 0.00950 0.01388 0.01511 0.01742 0.02212 0.02237 0.02392 0.02590 0.03066 0.03196 0.03847 0.04496 0.05053 0.05217 0.05225 0.05267 0.05297 0.05317 0.05425 0.05584 0.05606 0.05626 0.05652 0.05715 0.05733 0.06126 0.06390 0.07320 0.07702 0.07731 0.12630 0.13645 0.14361 0.15262 0.15630 0.15876 0.15890 0.15976 0.15989 0.15996 0.15999 0.16000 0.16000 0.16005 0.16013 0.16018 0.16031 0.16039 0.16059 0.16081 0.16093 0.16121 0.16244 0.16332 0.16463 0.16570 0.16753 0.17142 0.20595 0.21274 0.21814 0.22925 0.24754 0.25054 0.26531 0.28298 0.28645 0.28908 0.29035 0.29719 0.30376 0.33664 0.33681 0.33697 0.33734 0.33753 0.33888 0.33949 0.34032 0.34144 0.34178 0.34219 0.34229 0.34304 0.34376 0.34448 0.34506 0.34575 0.34626 0.34849 0.34872 0.35023 0.36436 0.36632 0.37504 0.38360 0.43525 0.45902 0.46169 0.47294 0.48677 0.56860 0.59373 -2.48545688e-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 R37 R38 R39 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 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 2.76195 2.05764 2.05562 2.05756 2.03432 2.57532 2.61136 2.61688 3.02698 2.50055 1.90711 2.51643 3.00270 2.99295 2.03552 2.92446 2.92466 2.89995 2.90487 2.90957 2.94506 2.06733 2.06982 2.06887 2.06443 2.06892 2.06853 2.06955 2.06321 2.06519 2.05628 2.06742 2.06924 2.06985 2.06637 2.06810 2.06518 2.06941 2.07115 1.90381 1.90383 1.90777 1.91202 1.92161 1.91465 2.27627 2.11338 1.89337 1.82279 2.29417 2.16310 2.18684 2.20236 1.89392 2.19538 1.93154 2.15617 2.00541 2.00172 2.27119 1.88308 2.20026 2.19983 1.87377 1.88898 2.03735 1.88887 1.88645 1.88406 2.04480 1.99761 1.73578 1.88596 1.90501 1.88219 1.95958 1.95316 1.91019 1.89279 1.87510 1.86923 1.96304 1.90434 1.95386 1.86953 1.89480 1.87435 1.91119 1.95485 1.95713 1.87529 1.87121 1.89052 1.96733 1.94928 1.90946 1.88515 1.87304 1.87585 1.95324 1.96359 1.91609 1.89002 1.86506 1.87143 1.95941 1.89542 1.96293 1.88014 1.89283 1.86924 1.00223 -2.15265 3.09009 -0.06479 -1.09967 2.02863 -3.12735 -0.07033 -0.00510 3.05193 -0.01761 3.13530 3.14118 0.01089 -3.12945 -0.00235 0.08853 -3.06755 1.36004 -1.68661 -1.88031 1.35622 3.14084 -0.00582 -0.01218 3.12434 0.00917 -3.12735 3.13666 0.00014 0.98009 -1.05516 3.09962 -2.27440 1.97354 -0.15487 -2.58552 -0.35105 1.64981 0.66877 2.90324 -1.37908 -1.04761 1.08573 -3.12821 0.98772 3.12105 -1.09288 3.02396 -1.12589 0.94336 1.06203 3.13395 -1.07700 -0.96343 1.10849 -3.10246 -3.00123 -0.92930 1.14293 3.11965 -1.08502 1.04480 -1.05068 1.02783 -3.12554 0.98868 3.06719 -1.08617 -1.09587 1.03028 3.10487 2.90018 -1.25685 0.81774 0.85774 2.98389 -1.22470 -1.22543 0.90729 2.98981 1.08725 -3.06321 -0.98069 -3.13879 -1.00607 1.07644 1.11761 -3.08856 -1.02293 -1.03274 1.04428 3.10991 -3.07757 -1.00055 1.06508 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 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 -0.00000 -0.00000 0.00000 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 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-0.00013 -0.00010 -0.00014 -0.00004 -0.00016 -0.00008 -0.00011 -0.00025 -0.00018 -0.00020 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 0.00005 0.00009 0.00007 0.00018 0.00021 0.00019 0.00016 0.00019 0.00017 0.00017 0.00017 0.00015 0.00011 0.00011 0.00009 0.00012 0.00012 0.00011 -0.00001 0.00000 -0.00001 0.00011 0.00012 0.00012 0.00006 0.00007 0.00006 0.00017 0.00016 0.00019 0.00011 0.00010 0.00012 0.00013 0.00012 0.00015 2.76196 2.05764 2.05561 2.05756 2.03432 2.57532 2.61136 2.61689 3.02703 2.50055 1.90711 2.51644 3.00269 2.99291 2.03552 2.92445 2.92465 2.89996 2.90486 2.90958 2.94507 2.06733 2.06982 2.06887 2.06443 2.06893 2.06853 2.06956 2.06321 2.06519 2.05628 2.06741 2.06924 2.06985 2.06636 2.06810 2.06518 2.06941 2.07115 1.90380 1.90383 1.90779 1.91200 1.92159 1.91466 2.27625 2.11338 1.89340 1.82277 2.29423 2.16306 2.18684 2.20238 1.89391 2.19538 1.93154 2.15617 2.00540 2.00170 2.27123 1.88308 2.20025 2.19984 1.87389 1.88895 2.03727 1.88885 1.88646 1.88405 2.04490 1.99759 1.73572 1.88596 1.90496 1.88220 1.95957 1.95317 1.91015 1.89279 1.87512 1.86926 1.96304 1.90435 1.95386 1.86953 1.89479 1.87435 1.91122 1.95485 1.95710 1.87531 1.87120 1.89052 1.96734 1.94925 1.90944 1.88516 1.87305 1.87586 1.95324 1.96358 1.91609 1.89003 1.86506 1.87143 1.95937 1.89541 1.96296 1.88016 1.89282 1.86924 1.00158 -2.15325 3.08941 -0.06542 -1.10031 2.02804 -3.12746 -0.07031 -0.00511 3.05204 -0.01753 3.13534 3.14118 0.01085 -3.12940 -0.00229 0.08846 -3.06761 1.35997 -1.68676 -1.88023 1.35622 3.14088 -0.00572 -0.01211 3.12447 0.00908 -3.12750 3.13658 -0.00000 0.97989 -1.05539 3.09948 -2.27450 1.97340 -0.15491 -2.58568 -0.35113 1.64970 0.66851 2.90306 -1.37928 -1.04764 1.08569 -3.12822 0.98771 3.12104 -1.09288 3.02394 -1.12591 0.94335 1.06204 3.13396 -1.07699 -0.96355 1.10838 -3.10257 -3.00134 -0.92942 1.14282 3.11971 -1.08493 1.04487 -1.05050 1.02804 -3.12534 0.98884 3.06739 -1.08600 -1.09570 1.03045 3.10503 2.90029 -1.25674 0.81783 0.85787 2.98402 -1.22459 -1.22544 0.90729 2.98980 1.08737 -3.06309 -0.98058 -3.13873 -1.00600 1.07651 1.11778 -3.08839 -1.02274 -1.03264 1.04438 3.11003 -3.07744 -1.00042 1.06523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001248 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.189156e-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 R37 R38 R39 1 1 1 1 2 2 2 4 4 5 6 6 7 7 12 14 14 14 15 15 15 16 16 16 20 20 20 24 24 24 28 28 28 32 32 32 36 36 36 5 9 10 11 3 4 5 6 7 12 8 12 14 15 13 16 20 24 28 32 36 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 1.4616 1.0889 1.0878 1.0888 1.0765 1.3628 1.3819 1.3848 1.6018 1.3232 1.0092 1.3316 1.589 1.5838 1.0771 1.5476 1.5477 1.5346 1.5372 1.5397 1.5585 1.094 1.0953 1.0948 1.0924 1.0948 1.0946 1.0952 1.0918 1.0929 1.0881 1.094 1.095 1.0953 1.0935 1.0944 1.0928 1.0951 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 8 4 4 14 5 5 6 7 7 7 16 16 20 7 7 7 28 28 32 14 14 14 17 17 18 14 14 14 21 21 22 14 14 14 25 25 26 15 15 15 29 29 30 15 15 15 33 33 34 15 15 15 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 8 12 12 14 15 15 6 13 13 16 20 24 20 24 24 28 32 36 32 36 36 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 109.0804 109.0812 109.3072 109.5506 110.1001 109.7011 130.4206 121.0879 108.4824 104.4381 131.4461 123.9364 125.2969 126.1858 108.5138 125.7861 110.6688 123.5396 114.9016 114.6903 130.1294 107.8923 126.0659 126.0412 107.3591 108.2305 116.7313 108.2242 108.0856 107.9487 117.1584 114.4544 99.4527 108.0577 109.1492 107.8417 112.2755 111.9081 109.4458 108.4488 107.4354 107.0993 112.4737 109.1108 111.9478 107.1162 108.5638 107.3921 109.5032 112.0048 112.1353 107.4462 107.2127 108.3186 112.7195 111.6853 109.4039 108.0112 107.317 107.4785 111.9125 112.5051 109.784 108.2904 106.8601 107.2252 112.2661 108.5996 112.4675 107.724 108.4512 107.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 4 4 8 8 4 4 4 15 15 15 4 4 4 14 14 14 7 7 7 20 20 20 24 24 24 7 7 7 16 16 16 24 24 24 7 7 7 16 16 16 20 20 20 7 7 7 32 32 32 36 36 36 7 7 7 28 28 28 36 36 36 7 7 7 28 28 28 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 2 12 2 12 2 12 6 7 6 7 1 12 1 12 8 12 8 12 14 15 14 15 6 13 6 13 5 13 5 13 16 20 24 16 20 24 28 32 36 28 32 36 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 57.4236 -123.3376 177.0492 -3.7121 -63.0067 116.2321 -179.1842 -4.0296 -0.292 174.8626 -1.0087 179.6392 179.9761 0.624 -179.3045 -0.1347 5.0723 -175.7579 77.9243 -96.6359 -107.734 77.7058 179.9571 -0.3335 -0.6981 179.0113 0.5254 -179.1841 179.7174 0.0079 56.1549 -60.4565 177.5949 -130.3133 113.0753 -8.8733 -148.1396 -20.1138 94.5272 38.3176 166.3434 -79.0157 -60.0235 62.2075 -179.233 56.592 178.823 -62.6175 173.2603 -64.5087 54.0508 60.8497 179.5621 -61.7077 -55.2007 63.5116 -177.7581 -171.9575 -53.2452 65.4851 178.743 -62.1669 59.8626 -60.1996 58.8905 -179.08 56.6472 175.7373 -62.2332 -62.7887 59.0307 177.8961 166.1681 -72.0125 46.853 49.1451 170.9645 -70.1701 -70.212 51.984 171.3034 62.295 -175.509 -56.1896 -179.8397 -57.6437 61.6757 64.0343 -176.9612 -58.6093 -59.1718 59.8327 178.1846 -176.3317 -57.3272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 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 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 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. 36 6 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. 39 39 39 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 0 182.95279999999997 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0.01294 0.00854 0.01363 0.01528 1.10431 0.88491 0.21740 0.21184 0.21188 0.73275 0.51159 0.50315 0.50400 0.51122 0.33578 0.34185 0.28163 0.20466 -0.00597 0.01505 0.01173 0.01429 0.00458 0.00819 0.01326 0.00584 0.27250 0.47917 0.04820 -0.02404 0.01265 0.00493 0.00470 0.27139 0.48367 0.03647 -0.00108 0.00541 0.00562 0.01093 0.27028 0.47308 0.03838 -0.00628 0.00604 0.01146 0.00456 1.10431 0.88491 0.21850 0.21438 0.20880 0.73220 0.51309 0.50772 0.49966 0.51156 0.33409 0.35750 0.26813 0.22255 -0.01295 0.00284 0.02842 0.01205 0.00518 0.01142 0.01193 0.00541 0.27317 0.47792 0.06747 0.01156 0.01292 0.00513 0.00460 0.27034 0.47253 0.04255 -0.00019 0.00622 0.01136 0.00448 0.27170 0.47743 0.03747 -0.00534 0.00537 0.00715 0.00952 1.10429 0.88493 0.20679 0.21905 0.21816 0.73271 0.49784 0.51372 0.51236 0.48744 0.21756 0.36528 0.34063 0.12151 -0.03740 0.00779 -0.01890 0.00877 0.01001 0.00699 0.01086 0.00961 0.27177 0.47628 0.05090 -0.00804 0.00509 0.01180 0.00503 0.27285 0.47703 0.04922 0.00553 0.00572 0.00584 0.01073 0.27275 0.47983 0.05049 0.00001 0.00590 0.00744 0.00919 1.10428 0.88494 0.20843 0.21968 0.21582 0.73206 0.49981 0.51579 0.50972 0.48943 0.24727 0.35577 0.31522 0.13717 -0.01422 0.00300 -0.01430 0.01350 0.00787 0.00367 0.00988 0.01087 0.27353 0.47458 0.05501 0.02066 0.00901 0.00798 0.00640 0.27193 0.48362 0.04059 -0.01644 0.00450 0.00546 0.01197 0.27149 0.47732 0.05473 0.00330 0.00514 0.01213 0.00481 1.10430 0.88491 0.21565 0.21167 0.21524 0.73354 0.50895 0.50434 0.50717 0.49478 0.30707 0.31364 0.32977 0.13622 -0.02467 0.02244 0.01976 0.01392 0.00751 0.00345 0.01266 0.00901 0.27215 0.48451 0.04694 0.00436 0.00489 0.00471 0.01225 0.27282 0.48238 0.03984 -0.01390 0.01117 0.00479 0.00643 0.27143 0.47272 0.04261 -0.00919 0.00595 0.01096 0.00503 1.10432 0.88488 0.21767 0.21863 0.20376 0.73277 0.51284 0.51583 0.49255 0.52318 0.35416 0.38139 0.24141 0.13138 0.02523 0.01685 0.02782 0.00983 0.01185 0.00834 0.00743 0.00814 0.27198 0.47070 0.03647 -0.02382 0.00821 0.00847 0.00573 0.26887 0.47096 0.03042 -0.01657 0.00593 0.01170 0.00458 0.27121 0.48009 0.04339 -0.01394 0.01076 0.00498 0.00647 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 C C H C N N B H H H H C H C C C H H H C H H H C H H H C H H H C H H H C H H H -0.409690 -0.401321 0.281224 -0.377168 0.119585 -0.067336 0.227430 0.469366 0.239146 0.192457 0.239961 0.153605 0.307410 -0.048780 -0.019105 -0.623955 0.201890 0.187580 0.202475 -0.641687 0.147234 0.192715 0.196697 -0.420003 0.187180 0.173085 0.174390 -0.455675 0.152843 0.198371 0.171078 -0.531338 0.170193 0.196475 0.200498 -0.630249 0.222271 0.224109 0.197041 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 -0.453169 -0.450231 -0.430819 -0.426786 -0.394362 -0.033833 -0.024741 -0.008068 0.005710 0.010317 1.279898 1.297982 1.397247 1.290832 1.352345 1.145600 1.424688 0.212204 0.419972 0.406213 6.030041292160D+02 -9.5622 0.4896 -1.2914 9.6614 -47.7837 -90.3959 -78.0309 -0.9198 1.1533 -1.6822 24.2865 -18.3257 -5.9607 -0.9198 1.1533 -1.6822 -187.1237 -1.6343 -25.8803 3.8251 4.1127 3.8982 -34.9287 3.9835 0.1609 5.6854 -2089.7354 -1328.4472 -580.0543 3.8076 6.7542 21.6059 39.3886 48.6861 27.5080 -677.5922 -479.8351 -340.3041 -0.0996 11.0605 -1.4994 0 -605.9025714 8.258E-9 7.099E-6 18.0563952,-13.6247372,-4.431658,-0.6838199,0.8574156,-1.2506375 C01 [X(C12H24B1N2)] -3.7450802 0.186724 -0.5741278 0.000000514 -0.000003899 0.000005737 0.000000514 0.000004866 -0.000002429 0.000001082 0.000004380 0.000002570 -0.000005130 0.000008496 -0.000000378 -0.000006282 -0.000007821 -0.000001901 0.000007746 -0.000017553 0.000005099 0.000019444 0.000005419 0.000022415 -0.000002407 -0.000008390 -0.000000883 0.000001512 0.000002956 0.000004145 0.000000445 -0.000001733 0.000007778 0.000001581 0.000001730 0.000008642 -0.000005768 -0.000005052 0.000007918 -0.000002708 -0.000004523 0.000005547 -0.000021138 -0.000004647 -0.000007912 0.000002973 -0.000009473 -0.000026902 0.000006160 -0.000006571 0.000009001 -0.000000189 -0.000004013 0.000010051 -0.000002674 -0.000004787 0.000007033 0.000002032 -0.000003204 0.000012950 0.000005103 0.000005147 -0.000002508 0.000001046 0.000007526 0.000009892 0.000005458 0.000003879 0.000010294 0.000003969 0.000010546 0.000003572 0.000004482 0.000005009 0.000003125 0.000004362 0.000001761 0.000005343 -0.000000944 0.000000911 -0.000000764 0.000000687 0.000003851 0.000000086 -0.000002803 0.000004274 -0.000003756 -0.000000975 0.000000506 -0.000007815 -0.000006031 -0.000004160 -0.000005699 -0.000003280 0.000000636 -0.000013072 -0.000005767 -0.000002937 -0.000010657 -0.000001659 -0.000008566 -0.000008750 -0.000000479 0.000000025 -0.000007964 -0.000002016 0.000001257 -0.000013444 -0.000000680 0.000005784 -0.000001832 -0.000000107 0.000005618 -0.000006338 -0.000001427 0.000007941 -0.000012966 0.000003355 0.000004810 -0.000005226 182.95279999999997 AuxInfo=1/0/N:16,20,24,28,32,36,1,2,12,4,14,15,7,6,5/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3/rA:39nCC3HC3NNBHHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s2;s1s2;s4;s4;s6;s1;s1;s1;s5s6;s12;s7;s7;s14;s16;s16;s16;s14;s20;s20;s20;s14;s24;s24;s24;s15;s28;s28;s28;s15;s32;s32;s32;s15;s36;s36;s36;/rC:-4.2806,-.0447,1.0235;-1.7627,-.1503,.8529;-1.6436,-.323,1.9088;-.8302,-.0302,-.1336;-3.0157,.0137,.2936;-1.5696,.2009,-1.2814;.7708,-.0159,-.0831;-1.1942,.3289,-2.2094;-4.2667,.6981,1.8196;-5.097,.1716,.338;-4.4081,-1.0411,1.4436;-2.8723,.2166,-1.0061;-3.6685,.3633,-1.7166;1.4477,-1.4438,.0834;1.4194,1.4289,-.0711;.9402,-2.3335,-1.0767;-.1477,-2.4484,-1.0658;1.2373,-1.939,-2.0544;1.3766,-3.3335,-.9869;.9574,-2.0597,1.4159;-.1262,-2.1963,1.439;1.4097,-3.0487,1.5415;1.2507,-1.4538,2.279;2.9817,-1.4851,.0795;3.3201,-2.5167,.2234;3.398,-1.1331,-.8665;3.4118,-.888,.8874;2.7887,1.589,-.7512;3.5672,.9982,-.2727;2.7509,1.3068,-1.8075;3.0989,2.638,-.7019;.4958,2.5466,-.5891;.33,2.4721,-1.6693;-.4781,2.5488,-.0919;.9558,3.5224,-.4051;1.5865,1.6218,1.4663;2.2837,.9009,1.9007;1.9856,2.6246,1.6512;.6339,1.55,2.0034; Gaussian 16 GINC-IRENE5965 PENASFRA tbu_nmeimidazole_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 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:16,20,24,28,32,36,1,2,12,4,14,15,7,6,5/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3/rA:39nCC3HC3NNBHHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s2;s1s2;s4;s4;s6;s1;s1;s1;s5s6;s12;s7;s7;s14;s16;s16;s16;s14;s20;s20;s20;s14;s24;s24;s24;s15;s28;s28;s28;s15;s32;s32;s32;s15;s36;s36;s36;/rC:-4.2806,-.0447,1.0235;-1.7627,-.1503,.8529;-1.6436,-.323,1.9088;-.8302,-.0302,-.1336;-3.0157,.0137,.2936;-1.5696,.2009,-1.2814;.7708,-.0159,-.0831;-1.1942,.3289,-2.2094;-4.2667,.6981,1.8196;-5.097,.1716,.338;-4.4081,-1.0411,1.4436;-2.8723,.2166,-1.0061;-3.6685,.3633,-1.7166;1.4477,-1.4438,.0834;1.4194,1.4289,-.0711;.9402,-2.3335,-1.0767;-.1477,-2.4484,-1.0658;1.2373,-1.939,-2.0544;1.3766,-3.3335,-.9869;.9574,-2.0597,1.4159;-.1262,-2.1963,1.439;1.4097,-3.0488,1.5415;1.2507,-1.4538,2.279;2.9817,-1.4851,.0795;3.3201,-2.5167,.2234;3.398,-1.1331,-.8665;3.4118,-.888,.8874;2.7887,1.589,-.7512;3.5672,.9982,-.2727;2.7509,1.3068,-1.8075;3.0989,2.638,-.7019;.4958,2.5466,-.5891;.33,2.4721,-1.6693;-.4781,2.5488,-.0919;.9558,3.5224,-.4051;1.5865,1.6218,1.4663;2.2837,.9009,1.9007;1.9856,2.6246,1.6512;.6339,1.55,2.0034; tbu_nmeimidazole_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 R37 R38 R39 1 1 1 1 2 2 2 4 4 5 6 6 7 7 12 14 14 14 15 15 15 16 16 16 20 20 20 24 24 24 28 28 28 32 32 32 36 36 36 5 9 10 11 3 4 5 6 7 12 8 12 14 15 13 16 20 24 28 32 36 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 1.4616 1.0889 1.0878 1.0888 1.0765 1.3628 1.3819 1.3848 1.6018 1.3232 1.0092 1.3316 1.589 1.5838 1.0771 1.5476 1.5477 1.5346 1.5372 1.5397 1.5585 1.094 1.0953 1.0948 1.0924 1.0948 1.0946 1.0952 1.0918 1.0929 1.0881 1.094 1.095 1.0953 1.0935 1.0944 1.0928 1.0951 1.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 8 4 4 14 5 5 6 7 7 7 16 16 20 7 7 7 28 28 32 14 14 14 17 17 18 14 14 14 21 21 22 14 14 14 25 25 26 15 15 15 29 29 30 15 15 15 33 33 34 15 15 15 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 8 12 12 14 15 15 6 13 13 16 20 24 20 24 24 28 32 36 32 36 36 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 109.0804 109.0812 109.3072 109.5506 110.1001 109.7011 130.4206 121.0879 108.4824 104.4381 131.4461 123.9364 125.2969 126.1858 108.5138 125.7861 110.6688 123.5396 114.9016 114.6903 130.1294 107.8923 126.0659 126.0412 107.3591 108.2305 116.7313 108.2242 108.0856 107.9487 117.1584 114.4544 99.4527 108.0577 109.1492 107.8417 112.2755 111.9081 109.4458 108.4488 107.4354 107.0993 112.4737 109.1108 111.9478 107.1162 108.5638 107.3921 109.5032 112.0048 112.1353 107.4462 107.2127 108.3186 112.7195 111.6853 109.4039 108.0112 107.317 107.4785 111.9125 112.5051 109.784 108.2904 106.8601 107.2252 112.2661 108.5996 112.4675 107.724 108.4512 107.0993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 4 4 8 8 4 4 4 15 15 15 4 4 4 14 14 14 7 7 7 20 20 20 24 24 24 7 7 7 16 16 16 24 24 24 7 7 7 16 16 16 20 20 20 7 7 7 32 32 32 36 36 36 7 7 7 28 28 28 36 36 36 7 7 7 28 28 28 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 2 12 2 12 2 12 6 7 6 7 1 12 1 12 8 12 8 12 14 15 14 15 6 13 6 13 5 13 5 13 16 20 24 16 20 24 28 32 36 28 32 36 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 57.4236 -123.3376 177.0492 -3.7121 -63.0067 116.2321 -179.1842 -4.0296 -0.292 174.8626 -1.0087 179.6392 179.9761 0.624 -179.3045 -0.1347 5.0723 -175.7579 77.9243 -96.6359 -107.734 77.7058 179.9571 -0.3335 -0.6981 179.0113 0.5254 -179.1841 179.7174 0.0079 56.1549 -60.4565 177.5949 -130.3133 113.0753 -8.8733 -148.1396 -20.1138 94.5272 38.3176 166.3434 -79.0157 -60.0235 62.2075 -179.233 56.592 178.823 -62.6175 173.2603 -64.5087 54.0508 60.8497 179.5621 -61.7077 -55.2007 63.5116 -177.7581 -171.9575 -53.2452 65.4851 178.743 -62.1669 59.8626 -60.1996 58.8905 -179.08 56.6472 175.7373 -62.2332 -62.7887 59.0307 177.8961 166.1681 -72.0125 46.853 49.1451 170.9645 -70.1701 -70.212 51.984 171.3034 62.295 -175.509 -56.1896 -179.8397 -57.6437 61.6757 64.0343 -176.9612 -58.6093 -59.1718 59.8327 178.1846 -176.3317 -57.3272 61.0248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00152 0.00231 0.00277 0.00307 0.00334 0.00500 0.00803 0.00862 0.00958 0.01141 0.01278 0.01456 0.01930 0.02203 0.02420 0.03001 0.03597 0.04137 0.04436 0.04452 0.04502 0.04567 0.04601 0.04622 0.04665 0.04687 0.04717 0.04811 0.04829 0.04859 0.05035 0.05272 0.05303 0.05644 0.06019 0.06029 0.06107 0.10336 0.10763 0.11096 0.11493 0.11640 0.11668 0.11860 0.11953 0.12087 0.12310 0.12418 0.12658 0.13378 0.13521 0.14102 0.14131 0.14232 0.14415 0.14537 0.14740 0.15247 0.15632 0.15804 0.16742 0.16960 0.17103 0.17280 0.17676 0.18366 0.18847 0.19525 0.20016 0.23918 0.24729 0.26541 0.27226 0.27402 0.27925 0.28767 0.30473 0.31560 0.33278 0.33319 0.33334 0.33356 0.33455 0.33484 0.33529 0.33555 0.33662 0.33711 0.33873 0.34112 0.34133 0.34160 0.34289 0.34371 0.34452 0.34561 0.34968 0.35027 0.35491 0.35822 0.38225 0.38457 0.39166 0.40376 0.42811 0.45303 0.47883 0.50304 0.53966 0.60199 Angle between quadratic step and forces= 73.86 degrees. 1 2 0.00045498 0.00000010 0.00000008 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 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 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 2.76195 2.05764 2.05562 2.05756 2.03432 2.57532 2.61136 2.61688 3.02698 2.50055 1.90711 2.51643 3.00270 2.99295 2.03552 2.92446 2.92466 2.89995 2.90487 2.90957 2.94506 2.06733 2.06982 2.06887 2.06443 2.06892 2.06853 2.06955 2.06321 2.06519 2.05628 2.06742 2.06924 2.06985 2.06637 2.06810 2.06518 2.06941 2.07115 1.90381 1.90383 1.90777 1.91202 1.92161 1.91465 2.27627 2.11338 1.89337 1.82279 2.29417 2.16310 2.18684 2.20236 1.89392 2.19538 1.93154 2.15617 2.00541 2.00172 2.27119 1.88308 2.20026 2.19983 1.87377 1.88898 2.03735 1.88887 1.88645 1.88406 2.04480 1.99761 1.73578 1.88596 1.90501 1.88219 1.95958 1.95316 1.91019 1.89279 1.87510 1.86923 1.96304 1.90434 1.95386 1.86953 1.89480 1.87435 1.91119 1.95485 1.95713 1.87529 1.87121 1.89052 1.96733 1.94928 1.90946 1.88515 1.87304 1.87585 1.95324 1.96359 1.91609 1.89002 1.86506 1.87143 1.95941 1.89542 1.96293 1.88014 1.89283 1.86924 1.00223 -2.15265 3.09009 -0.06479 -1.09967 2.02863 -3.12735 -0.07033 -0.00510 3.05193 -0.01761 3.13530 3.14118 0.01089 -3.12945 -0.00235 0.08853 -3.06755 1.36004 -1.68661 -1.88031 1.35622 3.14084 -0.00582 -0.01218 3.12434 0.00917 -3.12735 3.13666 0.00014 0.98009 -1.05516 3.09962 -2.27440 1.97354 -0.15487 -2.58552 -0.35105 1.64981 0.66877 2.90324 -1.37908 -1.04761 1.08573 -3.12821 0.98772 3.12105 -1.09288 3.02396 -1.12589 0.94336 1.06203 3.13395 -1.07700 -0.96343 1.10849 -3.10246 -3.00123 -0.92930 1.14293 3.11965 -1.08502 1.04480 -1.05068 1.02783 -3.12554 0.98868 3.06719 -1.08617 -1.09587 1.03028 3.10487 2.90018 -1.25685 0.81774 0.85774 2.98389 -1.22470 -1.22543 0.90729 2.98981 1.08725 -3.06321 -0.98069 -3.13879 -1.00607 1.07644 1.11761 -3.08856 -1.02293 -1.03274 1.04428 3.10991 -3.07757 -1.00055 1.06508 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 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 -0.00000 -0.00000 0.00000 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 0.00001 -0.00000 -0.00000 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-0.00004 -0.00001 -0.00006 -0.00003 -0.00009 0.00007 -0.00032 -0.00017 0.00004 -0.00003 0.00033 0.00026 0.00011 0.00022 0.00007 0.00019 -0.00009 -0.00020 0.00006 -0.00005 -0.00040 -0.00045 -0.00029 -0.00033 -0.00037 -0.00021 -0.00031 -0.00015 -0.00023 -0.00038 -0.00022 -0.00030 -0.00016 -0.00015 -0.00012 -0.00016 -0.00015 -0.00012 -0.00017 -0.00016 -0.00013 -0.00013 -0.00009 -0.00009 -0.00031 -0.00027 -0.00027 -0.00033 -0.00029 -0.00029 0.00019 0.00023 0.00021 0.00038 0.00042 0.00041 0.00038 0.00042 0.00040 0.00043 0.00043 0.00039 0.00029 0.00029 0.00025 0.00029 0.00029 0.00025 0.00006 0.00006 0.00007 0.00032 0.00033 0.00034 0.00028 0.00028 0.00029 0.00045 0.00045 0.00048 0.00032 0.00032 0.00035 0.00035 0.00036 0.00038 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00007 -0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00000 -0.00004 -0.00002 0.00003 -0.00004 0.00000 0.00006 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00008 -0.00005 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00003 0.00009 0.00000 -0.00001 0.00001 0.00019 -0.00008 -0.00011 -0.00001 0.00003 -0.00002 0.00022 -0.00002 -0.00018 -0.00002 -0.00004 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00000 0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00000 0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00006 -0.00002 0.00005 0.00004 -0.00002 0.00000 -0.00077 -0.00081 -0.00079 -0.00083 -0.00076 -0.00080 -0.00004 0.00021 -0.00002 0.00023 -0.00004 -0.00001 -0.00006 -0.00003 -0.00009 0.00007 -0.00032 -0.00017 0.00004 -0.00003 0.00033 0.00026 0.00011 0.00022 0.00007 0.00019 -0.00009 -0.00020 0.00006 -0.00005 -0.00040 -0.00045 -0.00029 -0.00033 -0.00037 -0.00021 -0.00031 -0.00015 -0.00023 -0.00038 -0.00022 -0.00030 -0.00016 -0.00015 -0.00012 -0.00016 -0.00015 -0.00012 -0.00017 -0.00016 -0.00013 -0.00013 -0.00009 -0.00009 -0.00031 -0.00027 -0.00027 -0.00033 -0.00029 -0.00029 0.00019 0.00023 0.00021 0.00038 0.00042 0.00041 0.00038 0.00042 0.00040 0.00043 0.00043 0.00039 0.00029 0.00029 0.00025 0.00029 0.00029 0.00025 0.00006 0.00006 0.00007 0.00032 0.00033 0.00034 0.00028 0.00028 0.00029 0.00045 0.00045 0.00048 0.00032 0.00032 0.00035 0.00035 0.00036 0.00038 2.76196 2.05764 2.05561 2.05757 2.03432 2.57532 2.61137 2.61687 3.02705 2.50054 1.90711 2.51645 3.00268 2.99290 2.03552 2.92442 2.92464 2.89998 2.90483 2.90958 2.94512 2.06733 2.06982 2.06887 2.06444 2.06893 2.06853 2.06956 2.06322 2.06519 2.05628 2.06740 2.06924 2.06985 2.06636 2.06810 2.06517 2.06941 2.07115 1.90380 1.90383 1.90779 1.91200 1.92160 1.91466 2.27628 2.11335 1.89339 1.82278 2.29425 2.16305 2.18682 2.20240 1.89391 2.19539 1.93154 2.15616 2.00536 2.00169 2.27127 1.88308 2.20026 2.19984 1.87396 1.88890 2.03724 1.88886 1.88648 1.88404 2.04501 1.99759 1.73559 1.88594 1.90497 1.88222 1.95955 1.95319 1.91016 1.89279 1.87510 1.86926 1.96304 1.90436 1.95384 1.86955 1.89477 1.87434 1.91122 1.95486 1.95709 1.87531 1.87120 1.89052 1.96736 1.94923 1.90945 1.88516 1.87305 1.87585 1.95320 1.96359 1.91610 1.89004 1.86506 1.87143 1.95936 1.89541 1.96298 1.88018 1.89281 1.86924 1.00147 -2.15345 3.08930 -0.06562 -1.10043 2.02783 -3.12740 -0.07012 -0.00512 3.05216 -0.01765 3.13528 3.14111 0.01086 -3.12954 -0.00228 0.08821 -3.06772 1.36007 -1.68665 -1.87998 1.35649 3.14095 -0.00560 -0.01211 3.12452 0.00908 -3.12756 3.13672 0.00008 0.97969 -1.05561 3.09933 -2.27472 1.97316 -0.15508 -2.58583 -0.35121 1.64958 0.66839 2.90302 -1.37939 -1.04777 1.08557 -3.12833 0.98756 3.12090 -1.09300 3.02380 -1.12605 0.94324 1.06189 3.13386 -1.07710 -0.96374 1.10822 -3.10273 -3.00156 -0.92959 1.14264 3.11984 -1.08479 1.04501 -1.05030 1.02826 -3.12513 0.98906 3.06761 -1.08577 -1.09544 1.03071 3.10526 2.90047 -1.25657 0.81799 0.85803 2.98418 -1.22445 -1.22537 0.90735 2.98988 1.08758 -3.06289 -0.98036 -3.13852 -1.00580 1.07673 1.11806 -3.08810 -1.02245 -1.03242 1.04460 3.11026 -3.07721 -1.00019 1.06546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001742 0.000455 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.700319e-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 R37 R38 R39 1 1 1 1 2 2 2 4 4 5 6 6 7 7 12 14 14 14 15 15 15 16 16 16 20 20 20 24 24 24 28 28 28 32 32 32 36 36 36 5 9 10 11 3 4 5 6 7 12 8 12 14 15 13 16 20 24 28 32 36 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 1.4616 1.0889 1.0878 1.0888 1.0765 1.3628 1.3819 1.3848 1.6018 1.3232 1.0092 1.3316 1.589 1.5838 1.0771 1.5476 1.5477 1.5346 1.5372 1.5397 1.5585 1.094 1.0953 1.0948 1.0924 1.0948 1.0946 1.0952 1.0918 1.0929 1.0881 1.094 1.095 1.0953 1.0935 1.0944 1.0928 1.0951 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 8 4 4 14 5 5 6 7 7 7 16 16 20 7 7 7 28 28 32 14 14 14 17 17 18 14 14 14 21 21 22 14 14 14 25 25 26 15 15 15 29 29 30 15 15 15 33 33 34 15 15 15 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 8 12 12 14 15 15 6 13 13 16 20 24 20 24 24 28 32 36 32 36 36 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 109.0804 109.0812 109.3072 109.5506 110.1001 109.7011 130.4206 121.0879 108.4824 104.4381 131.4461 123.9364 125.2969 126.1858 108.5138 125.7861 110.6688 123.5396 114.9016 114.6903 130.1294 107.8923 126.0659 126.0412 107.3591 108.2305 116.7313 108.2242 108.0856 107.9487 117.1584 114.4544 99.4527 108.0577 109.1492 107.8417 112.2755 111.9081 109.4458 108.4488 107.4354 107.0993 112.4737 109.1108 111.9478 107.1162 108.5638 107.3921 109.5032 112.0048 112.1353 107.4462 107.2127 108.3186 112.7195 111.6853 109.4039 108.0112 107.317 107.4785 111.9125 112.5051 109.784 108.2904 106.8601 107.2252 112.2661 108.5996 112.4675 107.724 108.4512 107.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 4 4 8 8 4 4 4 15 15 15 4 4 4 14 14 14 7 7 7 20 20 20 24 24 24 7 7 7 16 16 16 24 24 24 7 7 7 16 16 16 20 20 20 7 7 7 32 32 32 36 36 36 7 7 7 28 28 28 36 36 36 7 7 7 28 28 28 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 2 12 2 12 2 12 6 7 6 7 1 12 1 12 8 12 8 12 14 15 14 15 6 13 6 13 5 13 5 13 16 20 24 16 20 24 28 32 36 28 32 36 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 57.4236 -123.3376 177.0492 -3.7121 -63.0067 116.2321 -179.1842 -4.0296 -0.292 174.8626 -1.0087 179.6392 179.9761 0.624 -179.3045 -0.1347 5.0723 -175.7579 77.9243 -96.6359 -107.734 77.7058 179.9571 -0.3335 -0.6981 179.0113 0.5254 -179.1841 179.7174 0.0079 56.1549 -60.4565 177.5949 -130.3133 113.0753 -8.8733 -148.1396 -20.1138 94.5272 38.3176 166.3434 -79.0157 -60.0235 62.2075 -179.233 56.592 178.823 -62.6175 173.2603 -64.5087 54.0508 60.8497 179.5621 -61.7077 -55.2007 63.5116 -177.7581 -171.9575 -53.2452 65.4851 178.743 -62.1669 59.8626 -60.1996 58.8905 -179.08 56.6472 175.7373 -62.2332 -62.7887 59.0307 177.8961 166.1681 -72.0125 46.853 49.1451 170.9645 -70.1701 -70.212 51.984 171.3034 62.295 -175.509 -56.1896 -179.8397 -57.6437 61.6757 64.0343 -176.9612 -58.6093 -59.1718 59.8327 178.1846 -176.3317 -57.3272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.525818 0.000000 2.795473 1.076515 0.000000 3.639273 1.362799 2.217790 0.000000 1.461563 1.381874 2.145862 2.227287 0.000000 3.566874 2.171625 3.233768 1.384792 2.146375 0.000000 5.171223 2.704230 3.145025 1.601809 3.805256 2.638206 0.000000 4.485226 3.151295 4.193619 2.137890 3.111631 1.009199 2.915664 0.000000 1.088854 2.815040 2.816274 4.019384 2.088594 4.139857 5.432024 5.080360 0.000000 1.087785 3.389129 3.825952 4.297573 2.087802 3.881548 5.885880 4.663304 1.778088 0.000000 1.088816 2.853144 2.893897 4.038686 2.091413 4.126192 5.495707 5.054763 1.784933 1.779705 0.000000 2.484107 2.195852 3.208971 2.234431 1.323233 1.331639 3.765407 2.068038 3.187625 2.599606 3.152980 0.000000 2.837158 3.240101 4.208892 3.273698 2.142291 2.149741 4.745471 2.523169 3.602072 2.509776 3.536398 1.077149 0.000000 5.971131 3.545710 3.760912 2.689602 4.700026 3.697499 1.588959 3.921592 6.344844 6.745936 6.025197 4.754635 5.716751 0.000000 5.988293 3.670698 4.046166 2.682099 4.669668 3.450629 1.583803 3.551485 6.036701 6.649234 6.508118 4.556658 5.452543 2.877012 0.000000 6.074996 3.974309 4.430695 3.054277 4.799561 3.572624 2.527264 3.595384 6.685125 6.687632 6.051965 4.587260 5.377921 1.547559 3.923844 0.000000 5.217632 3.401595 3.950101 2.680004 4.016877 3.014436 2.779630 3.180620 5.932320 5.773278 5.140885 3.811722 4.552495 2.207995 4.298711 1.093983 0.000000 6.596112 4.544422 5.159235 3.406971 5.235831 3.613190 2.793197 3.328615 7.228866 7.092371 6.701683 4.757577 5.429706 2.204435 3.912748 1.095304 1.776197 0.000000 6.845542 4.834534 5.154581 4.063208 5.668824 4.610687 3.491465 4.638607 7.481795 7.479878 6.680209 5.536855 6.296970 2.172927 4.849876 1.094798 1.764402 1.761656 0.000000 5.625852 3.370684 3.166092 3.116857 4.619918 4.332543 2.541398 4.845332 5.921120 6.541870 5.461411 5.070907 6.089521 1.547662 3.820335 2.507640 2.744307 3.483610 2.751690 0.000000 4.696883 2.684726 2.456118 2.767777 3.813817 3.902634 2.806369 4.563807 5.066190 5.614973 4.435003 4.397936 5.390500 2.209367 4.220438 2.735841 2.517575 3.758865 3.071914 1.092448 0.000000 6.455341 4.351903 4.109400 4.115119 5.524454 5.234944 3.499371 5.679592 6.807180 7.359062 6.155243 5.957191 6.931464 2.168730 4.759232 2.754433 3.095779 3.767130 2.544576 1.094825 1.759573 0.000000 5.844389 3.579620 3.129353 3.489595 4.929254 4.834116 2.806692 5.413097 5.940025 6.833961 5.735051 5.530085 6.592865 2.204503 3.723138 3.483013 3.759390 4.360521 3.770371 1.094621 1.775680 1.764446 0.000000 7.463714 4.988966 5.107904 4.085676 6.185566 5.040726 2.659580 5.095872 7.767559 8.250923 7.527807 6.192286 7.132207 1.534587 3.309879 2.494872 3.468852 2.793275 2.670231 2.492792 3.466054 2.655884 2.799197 0.000000 8.032468 5.641875 5.682501 4.851242 6.822722 5.792954 3.584255 5.864696 8.392993 8.836699 7.961846 6.879566 7.803744 2.162525 4.389471 2.718046 3.700298 3.140066 2.430867 2.685709 3.668397 2.381146 3.104449 1.095160 0.000000 7.982333 5.527710 5.811751 4.430715 6.617900 5.160305 2.960450 5.002940 8.325698 8.678652 8.141308 6.415508 7.273110 2.191469 3.333392 2.743395 3.787089 2.594128 2.990415 3.467616 4.343513 3.663535 3.822045 1.091803 1.763059 0.000000 7.739666 5.226978 5.188421 4.446649 6.517538 5.541090 2.945772 5.682114 7.895890 8.592139 7.841186 6.655537 7.647085 2.193880 3.202614 3.472205 4.349733 3.806231 3.692660 2.770598 3.812307 3.017477 2.631923 1.092851 1.761260 1.770986 0.000000 7.469456 5.129691 5.511467 4.012404 6.104385 4.604596 2.663447 4.424633 7.561882 8.085777 7.970464 5.830584 6.643030 3.419424 1.537192 4.348417 5.002187 4.068434 5.126461 4.621947 5.255690 5.354118 4.561350 3.190218 4.253135 2.791844 3.034608 0.000000 8.022143 5.567223 5.801432 4.518140 6.680092 5.295207 2.980625 5.183545 8.114086 8.724937 8.408899 6.528101 7.405616 3.253020 2.199782 4.318273 5.129154 4.150896 4.906350 4.360347 5.174557 4.931906 4.229585 2.575580 3.558341 2.218898 2.219852 1.088136 0.000000 7.699516 5.438169 5.981511 4.172957 6.272144 4.490665 2.940038 4.084270 7.923002 8.214725 8.205693 5.783725 6.489007 3.583188 2.191504 4.130872 4.801369 3.589870 4.908584 4.993954 5.575775 5.655526 5.154690 3.377663 4.366655 2.693930 3.537859 1.094029 1.765537 0.000000 8.039321 5.816169 6.170466 4.783305 6.727994 5.298106 3.584161 5.102439 8.023389 8.621955 8.631012 6.450709 7.211240 4.472573 2.163420 5.432852 6.045167 5.122865 6.221425 5.580221 6.193187 6.342327 5.389269 4.198123 5.241757 3.786484 3.880258 1.094994 1.758515 1.765084 0.000000 5.668184 3.801768 4.364712 2.933498 4.418646 3.201091 2.626406 3.224766 5.648045 6.146473 6.407105 4.116637 4.835178 4.157102 1.539680 4.924447 5.058752 4.776778 5.958986 5.044851 5.195699 6.056599 4.979864 4.783501 5.854407 4.694712 4.741319 2.490152 3.454186 2.847340 2.607238 0.000000 5.902787 4.197406 4.950786 3.156915 4.592398 2.986194 2.983369 2.684815 6.037379 6.226912 6.669509 3.972699 4.520799 4.433442 2.197512 4.880294 4.980351 4.519942 5.938549 5.518044 5.627080 6.477240 5.643532 5.074410 6.116484 4.801560 5.227307 2.769099 3.821275 2.690332 2.937712 1.095318 0.000000 4.735884 3.134956 3.688890 2.603234 3.607501 2.849350 2.852613 3.150306 4.629537 5.212482 5.539807 3.465140 4.194600 4.436219 2.203440 5.178590 5.101900 5.189847 6.232353 5.056834 4.998334 6.128931 4.962897 5.317176 6.339155 5.401932 5.282248 3.468135 4.336074 3.861685 3.629805 1.093474 1.774025 0.000000 6.494932 4.739371 5.186292 3.985502 5.345193 4.263515 3.557711 4.251587 6.340427 6.958191 7.281083 5.093526 5.751867 5.014313 2.170016 5.894258 6.107724 5.711953 6.893380 5.871538 6.105324 6.868391 5.661577 5.423506 6.515796 5.277400 5.210969 2.686502 3.634347 3.177758 2.337389 1.094389 1.758619 1.761282 0.000000 6.115197 3.838488 3.796249 3.336000 5.014075 4.419220 2.397492 4.786892 5.936231 6.931490 6.559490 5.288535 6.271356 3.365894 1.558458 4.746411 5.097567 5.019586 5.533249 3.735119 4.184732 4.674459 3.198770 3.677318 4.655850 4.038887 3.156858 2.522586 2.708500 3.488937 2.832174 2.503952 3.483333 2.747712 2.740840 0.000000 6.689743 4.310024 4.113576 3.834206 5.608269 5.046095 2.657966 5.414360 6.554065 7.579465 6.982865 5.958362 6.985864 3.082056 2.216704 4.596861 5.092113 4.980230 5.204935 3.280102 3.951418 4.061140 2.598980 3.081781 3.945586 3.610564 2.345145 2.785819 2.525952 3.759461 3.233489 3.479068 4.362327 3.783264 3.735209 1.092844 0.000000 6.839898 4.731573 4.682525 4.261711 5.802810 5.207104 3.384668 5.503226 6.544637 7.609570 7.372955 6.038183 6.958803 4.393095 2.171791 5.754742 6.137480 5.926056 6.544442 4.801565 5.267488 5.703584 4.191354 4.511386 5.500243 4.738562 3.867291 2.736567 2.974559 3.779540 2.603224 2.691621 3.713449 3.018948 2.468767 1.095084 1.766969 0.000000 5.258753 3.155673 2.950205 3.034300 4.313044 4.179119 2.612324 4.751881 4.977494 6.125049 5.696351 4.809202 5.810083 3.648480 2.221605 4.966087 5.100769 5.385428 5.774245 3.671406 3.864061 4.686521 3.078778 4.292543 5.188647 4.803726 3.860864 3.497512 3.753609 4.366239 3.818269 2.780916 3.798843 2.573761 3.129676 1.096004 1.775868 1.762450 0.000000 0.8280234 0.4271860 0.3533176 1 -605.902571429 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 7.02D+01 1.88D+00. AX will form 57 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 5.97D+00 2.14D-01. 117 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 1.12D-01 3.54D-02. 117 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 6.39D-04 3.40D-03. 117 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 4.37D-06 2.26D-04. 117 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 2.73D-08 1.36D-05. 113 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 1.75D-10 1.03D-06. 25 vectors produced by pass 7 Test12= 2.51D-14 1.00D-09 XBig12= 9.95D-13 1.07D-07. 3 vectors produced by pass 8 Test12= 2.51D-14 1.00D-09 XBig12= 5.20D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 843 with 120 vectors. Isotropic polarizability for W= 0.000000 180.73 Bohr**3. 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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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|6 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|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|15 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 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|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|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 1.10435 0.88492 0.18343 0.23557 0.21913 0.74001 0.45861 0.55736 0.52611 0.49889 0.15921 0.35590 0.28960 0.13737 -0.00060 0.01066 -0.00832 0.00469 0.01774 0.01235 0.01601 0.00667 1.10438 0.88463 0.20114 0.19619 0.24357 0.75324 0.46972 0.48895 0.53195 0.46346 0.08751 0.35328 0.23286 0.31503 0.00838 0.03426 -0.03987 0.01916 0.02080 0.00715 0.01123 0.01434 0.26818 0.47226 -0.00687 -0.04095 0.00347 0.00707 0.01561 1.10453 0.88451 0.25253 0.17582 0.19920 0.76130 0.56928 0.43896 0.47084 0.49367 0.13920 0.36586 0.14354 0.33634 0.01581 0.04525 -0.09283 0.01440 0.02352 0.01408 0.00824 0.01311 1.09531 0.89600 0.25861 0.27898 0.25946 0.85781 0.59844 0.63434 0.59329 0.61579 0.33114 0.52128 0.30639 -0.31971 -0.00357 -0.06817 -0.01673 0.01101 0.01025 0.00792 0.00593 0.00665 1.09525 0.89593 0.25615 0.28582 0.26402 0.85062 0.58828 0.64815 0.60415 0.62856 0.28796 0.53981 0.35503 -0.32102 -0.02616 -0.03836 0.11943 0.00978 0.00866 0.00319 0.00504 0.00704 1.13303 0.85339 0.18806 0.22834 0.02693 0.67244 0.41377 0.45565 0.08346 0.37332 -0.00683 0.03067 0.00090 0.07315 0.05691 0.02761 0.04933 0.00893 0.00737 0.01837 0.04745 0.03033 0.26330 0.38491 -0.12127 -0.03613 0.00838 0.01133 0.02010 0.26961 0.47095 0.00428 -0.00603 0.00325 0.00919 0.00960 0.26973 0.47852 0.02578 0.01103 0.00986 0.00546 0.00716 0.26977 0.46971 0.00341 -0.00485 0.00356 0.01245 0.00599 1.10442 0.88469 0.22834 0.18510 0.22485 0.76419 0.50630 0.46315 0.49770 0.44874 0.10973 0.28922 0.08944 -0.14440 0.05989 0.02047 0.01229 0.02536 0.02795 0.01820 0.01372 0.01705 0.26510 0.47352 -0.01243 -0.05963 0.01088 0.00605 0.00910 1.10439 0.88509 0.20748 0.22020 0.19665 0.71990 0.50310 0.52953 0.49213 0.52462 0.29462 0.33265 0.27407 -0.33196 -0.11188 0.11639 0.02347 0.01562 0.01398 0.01125 0.01490 0.01260 1.10440 0.88509 0.20864 0.22049 0.19484 0.72156 0.50440 0.52950 0.48893 0.51912 0.31339 0.31200 0.27814 -0.34056 -0.07106 0.13018 -0.04838 0.01804 0.01294 0.00854 0.01363 0.01528 1.10431 0.88491 0.21740 0.21184 0.21188 0.73275 0.51159 0.50315 0.50400 0.51122 0.33578 0.34185 0.28163 0.20466 -0.00597 0.01505 0.01173 0.01429 0.00458 0.00819 0.01326 0.00584 0.27250 0.47917 0.04820 -0.02404 0.01265 0.00493 0.00470 0.27139 0.48367 0.03647 -0.00108 0.00541 0.00562 0.01093 0.27028 0.47308 0.03838 -0.00628 0.00604 0.01146 0.00456 1.10431 0.88491 0.21850 0.21438 0.20880 0.73220 0.51309 0.50772 0.49966 0.51156 0.33409 0.35750 0.26813 0.22255 -0.01295 0.00284 0.02842 0.01205 0.00518 0.01142 0.01193 0.00541 0.27317 0.47792 0.06747 0.01156 0.01292 0.00513 0.00460 0.27034 0.47253 0.04255 -0.00019 0.00622 0.01136 0.00448 0.27170 0.47743 0.03747 -0.00534 0.00537 0.00715 0.00952 1.10429 0.88493 0.20679 0.21905 0.21816 0.73271 0.49784 0.51372 0.51236 0.48744 0.21756 0.36528 0.34063 0.12151 -0.03740 0.00779 -0.01890 0.00877 0.01001 0.00699 0.01086 0.00961 0.27177 0.47628 0.05090 -0.00804 0.00509 0.01180 0.00503 0.27285 0.47703 0.04922 0.00553 0.00572 0.00584 0.01073 0.27275 0.47983 0.05049 0.00001 0.00590 0.00744 0.00919 1.10428 0.88494 0.20843 0.21968 0.21582 0.73206 0.49981 0.51579 0.50972 0.48943 0.24727 0.35577 0.31522 0.13717 -0.01422 0.00300 -0.01430 0.01350 0.00787 0.00367 0.00988 0.01087 0.27353 0.47458 0.05501 0.02066 0.00901 0.00798 0.00640 0.27193 0.48362 0.04059 -0.01644 0.00450 0.00546 0.01197 0.27149 0.47732 0.05473 0.00330 0.00514 0.01213 0.00481 1.10430 0.88491 0.21565 0.21167 0.21524 0.73354 0.50895 0.50434 0.50717 0.49478 0.30707 0.31364 0.32977 0.13622 -0.02467 0.02244 0.01976 0.01392 0.00751 0.00345 0.01266 0.00901 0.27215 0.48451 0.04694 0.00436 0.00489 0.00471 0.01225 0.27282 0.48238 0.03984 -0.01390 0.01117 0.00479 0.00643 0.27143 0.47272 0.04261 -0.00919 0.00595 0.01096 0.00503 1.10432 0.88488 0.21767 0.21863 0.20376 0.73277 0.51284 0.51583 0.49255 0.52318 0.35416 0.38139 0.24141 0.13138 0.02523 0.01685 0.02782 0.00983 0.01185 0.00834 0.00743 0.00814 0.27198 0.47070 0.03647 -0.02382 0.00821 0.00847 0.00573 0.26887 0.47096 0.03042 -0.01657 0.00593 0.01170 0.00458 0.27121 0.48009 0.04339 -0.01394 0.01076 0.00498 0.00647 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 C C H C N N B H H H H C H C C C H H H C H H H C H H H C H H H C H H H C H H H -0.409690 -0.401321 0.281224 -0.377168 0.119585 -0.067336 0.227430 0.469366 0.239146 0.192457 0.239961 0.153605 0.307410 -0.048780 -0.019105 -0.623955 0.201890 0.187580 0.202475 -0.641687 0.147234 0.192715 0.196697 -0.420003 0.187180 0.173085 0.174390 -0.455675 0.152843 0.198371 0.171078 -0.531338 0.170193 0.196475 0.200498 -0.630249 0.222271 0.224109 0.197041 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 12 14 15 16 20 24 28 32 36 C C C N N B C C C C C C C C C 0.261874 -0.120097 -0.377168 0.119585 0.402030 0.227430 0.461015 -0.048780 -0.019105 -0.032011 -0.105041 0.114652 0.066618 0.035827 0.013172 1.00000 205.861 -0.809 166.881 -1.762 -4.173 169.450 182.492 -0.363 157.113 -1.066 -3.525 179.242 -24.6128 -19.0715 -0.0003 -0.0003 0.0004 8.9593 45.6791 68.9566 78.4255 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.4604 65.1961 77.1376 97.3508 123.4245 137.5519 163.5223 187.3373 196.2831 215.7334 236.1148 247.8370 250.6529 272.2691 279.6915 296.9888 329.7195 357.7788 370.5385 380.9068 385.0589 393.8903 406.8136 408.3204 417.7721 494.6089 568.6366 638.2746 687.3840 696.1279 718.1686 780.0164 794.9829 806.3640 833.0148 871.7533 875.0226 939.5733 949.2344 959.6301 965.6852 968.3023 970.5902 976.5564 1013.0848 1019.0984 1040.8537 1054.3603 1068.7727 1072.5115 1108.4929 1163.7223 1195.9985 1199.2236 1205.3142 1209.5790 1218.5833 1234.0471 1266.1969 1292.5010 1326.7617 1370.0947 1397.6014 1402.5606 1407.4481 1412.5110 1432.5201 1436.8620 1445.0787 1466.2160 1481.9396 1484.0546 1484.7839 1487.2236 1490.0802 1493.4497 1497.1094 1500.3845 1505.7599 1516.8448 1520.9914 1523.6386 1524.1264 1534.9305 1540.9983 1607.2090 1666.6604 3024.0783 3026.6717 3031.8798 3033.0025 3038.9855 3041.2166 3091.8828 3095.9250 3098.4194 3099.0421 3102.6077 3103.2814 3103.6011 3108.4615 3110.7652 3120.6196 3123.5167 3136.1008 3170.3010 3183.2776 3198.3437 3309.7125 3313.7526 3670.5315 2.7438 3.2721 3.1997 3.1764 2.6316 1.1142 2.2629 3.2224 1.9279 2.8749 1.6771 1.8397 1.2210 1.4727 1.2816 2.0599 1.9167 3.9914 1.1392 1.3135 1.9985 2.1651 2.0787 2.3749 2.2514 2.4618 2.4693 2.8959 4.6706 4.2043 5.2399 1.3992 2.3376 3.7936 1.4131 1.4861 2.6953 2.4147 1.9239 1.6295 1.2179 1.6119 1.2714 1.4125 1.3577 2.7527 1.5709 1.5328 2.9597 1.7652 1.5180 1.3365 1.6806 1.9509 2.3319 1.3323 2.6231 2.6509 2.2381 2.9948 3.2938 5.1185 1.1970 1.1983 1.2194 1.2309 2.2420 1.2157 1.2002 1.2047 1.0998 1.3320 1.1046 1.2758 1.0597 1.0536 1.0762 1.0848 1.0489 1.0496 1.0531 1.1177 1.1527 1.0657 1.0732 4.4724 3.7830 1.0346 1.0356 1.0363 1.0359 1.0403 1.0396 1.0323 1.1011 1.1027 1.1023 1.1016 1.1028 1.1012 1.0986 1.1024 1.1016 1.1012 1.1025 1.0949 1.1075 1.1066 1.0992 1.1044 1.0836 0.0031 0.0082 0.0112 0.0177 0.0236 0.0124 0.0357 0.0666 0.0438 0.0788 0.0551 0.0666 0.0452 0.0643 0.0591 0.1070 0.1228 0.3010 0.0922 0.1123 0.1746 0.1979 0.2027 0.2333 0.2315 0.3548 0.4704 0.6951 1.3002 1.2004 1.5923 0.5016 0.8704 1.4533 0.5777 0.6654 1.2159 1.2560 1.0214 0.8841 0.6692 0.8905 0.7057 0.7937 0.8210 1.6844 1.0027 1.0039 1.9919 1.1963 1.0990 1.0664 1.4164 1.6531 1.9960 1.1485 2.2950 2.3785 2.1142 2.9476 3.4161 5.6610 1.3776 1.3889 1.4232 1.4470 2.7107 1.4788 1.4766 1.5259 1.4231 1.7284 1.4347 1.6625 1.3862 1.3845 1.4212 1.4389 1.4011 1.4228 1.4354 1.5288 1.5776 1.4793 1.5015 6.8066 6.1912 5.5747 5.5898 5.6123 5.6147 5.6604 5.6651 5.8146 6.2182 6.2373 6.2373 6.2476 6.2574 6.2496 6.2542 6.2850 6.3203 6.3300 6.3885 6.4835 6.6124 6.6696 7.0942 7.1450 8.6014 0.1555 0.2904 1.5872 3.0636 0.4450 0.2676 0.9446 2.4181 1.1147 2.0959 1.9072 0.4919 0.8220 0.2510 1.2606 0.0132 0.7350 0.2283 0.1772 0.2167 0.1118 0.2668 0.1917 1.1581 0.0183 1.7992 0.8055 31.7169 2.3654 1.4926 10.2408 71.5215 17.1051 8.0437 75.8532 12.6906 39.2001 18.9880 6.7003 5.8581 3.5496 11.1290 1.3214 60.6444 9.3612 6.8285 19.9198 20.1836 3.1929 2.9505 3.2542 0.5338 84.5499 17.4925 0.2379 37.5351 0.7689 3.3729 10.8276 17.2412 11.8623 4.7826 0.2026 20.7595 3.1962 5.2417 3.3211 14.5349 7.8860 6.1909 1.7898 5.6040 3.2304 5.9506 2.6322 20.4343 7.7970 0.0925 1.7688 12.3221 35.8175 22.0787 34.4114 21.2755 19.2260 35.6173 33.1001 35.3279 20.2191 31.8654 33.4159 40.4059 32.1391 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