Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 27-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 344.25729999999976 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.373,.796,1.929;1.167,-.075,-2.218;4.926,-2.409,-.461;4.942,-.563,-1.797;-1.423,1.569,-1.647;-3.634,1.133,-.219;2.805,.467,-.607;-.044,1.608,.219;2.524,1.593,.289;3.602,-.518,1.447;3.296,-.774,-.044;1.223,1.81,-.497;1.664,.6,-1.345;5.01,.028,1.723;3.351,-1.769,2.291;4.464,-1.203,-.873;-1.276,1.503,-.429;-2.437,1.277,.528;-2.605,2.457,1.472;-4.307,-.055,-.09;-3.677,-1.243,-.438;-5.612,-.056,.387;-4.362,-2.451,-.308;-6.298,-1.263,.518;-5.673,-2.461,.17;3.269,2.39,.214;2.502,-1.523,-.172;1.212,2.744,-1.07;5.242,.905,1.108;5.128,.317,2.775;5.776,-.727,1.517;3.476,-1.563,3.361;2.338,-2.163,2.144;4.053,-2.569,2.033;-.029,1.51,1.231;-2.214,.384,1.126;-2.751,3.387,.911;-1.74,2.592,2.128;-3.493,2.323,2.099;-2.66,-1.249,-.821;-6.102,.875,.659;-3.876,-3.383,-.58;-7.318,-1.271,.89;-6.206,-3.402,.271; g16 /usr/local/g16/l1.exe "/home/sgervasoni/pheneticillin_-1/geom/Gau-221517.inp" -scrdir="/home/sgervasoni/pheneticillin_-1/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 9 10 13 16 16 17 18 20 9 11 13 12 17 35 12 26 11 14 15 16 27 13 28 29 30 31 32 33 34 18 19 36 37 38 39 21 22 23 40 24 41 25 42 25 43 44 1.8296 1.8626 1.2103 1.3556 1.2214 1.2286 1.4183 1.3715 1.4662 1.4485 1.3654 1.4693 1.396 1.0168 1.5354 1.0936 1.5435 1.5352 1.5298 1.4952 1.099 1.542 1.0958 1.096 1.0973 1.0951 1.0968 1.0968 1.0952 1.5215 1.5204 1.0976 1.0959 1.094 1.0953 1.389 1.3894 1.3948 1.0867 1.3945 1.0867 1.3955 1.0857 1.3953 1.0857 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 9 18 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 29 29 30 10 10 10 32 32 33 3 3 4 5 5 8 6 6 6 17 17 19 18 18 18 37 37 38 6 6 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 20 11 13 13 17 35 35 7 12 26 12 26 26 11 14 15 14 15 15 10 16 27 16 27 27 9 13 28 13 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 4 11 11 8 18 18 17 19 36 19 36 36 37 38 39 38 39 39 21 22 22 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 91.1971 116.908 119.0395 95.4712 125.2269 123.0365 119.0469 117.8883 103.2413 116.775 115.7964 87.5984 112.7829 116.0493 103.6609 107.9229 109.0177 114.4877 111.3946 110.0069 107.4919 107.1647 107.0814 115.3614 111.6406 107.7137 117.5024 114.0001 111.3057 85.8877 113.3687 112.5903 132.7445 135.7987 91.042 112.2012 111.386 111.2547 107.7251 107.3412 106.6604 111.4651 111.7985 111.2361 107.6666 107.096 107.3398 124.243 110.6701 125.0868 124.1758 122.7004 113.1191 109.1361 108.2129 112.0744 111.0733 107.9691 108.3968 110.8242 112.3775 110.4908 107.914 106.79 108.233 119.6524 119.5911 120.7565 119.6468 121.1628 119.1874 119.6639 120.5859 119.7502 119.9688 120.0181 120.013 119.958 120.047 119.995 120.0061 119.9388 120.0551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 10 10 10 9 9 9 20 20 20 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 35 35 35 12 12 35 35 1 1 1 7 7 7 26 26 26 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 27 27 8 8 9 9 28 28 5 5 5 8 8 8 6 6 6 17 17 17 36 36 36 6 6 22 22 6 6 21 21 20 20 40 40 20 20 41 41 21 21 42 42 22 22 43 43 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 10 10 10 18 18 18 20 20 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 12 26 11 14 15 17 19 36 21 22 1 12 26 1 12 26 10 16 27 10 16 27 2 12 2 12 9 13 28 9 13 28 5 18 5 18 8 13 28 8 13 28 8 13 28 7 16 27 7 16 27 7 16 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 2 7 2 7 2 7 6 19 36 6 19 36 37 38 39 37 38 39 37 38 39 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 31.3445 125.3881 -92.4064 -36.3748 85.4236 -155.1161 119.4289 -119.5847 -0.1154 -59.9642 120.0639 -18.973 -135.9305 106.7399 116.7486 -0.2089 -117.5385 -8.0546 -132.6216 112.0344 -129.7601 105.673 -9.6711 -173.0828 0.2079 -41.4322 131.8585 -166.5005 -68.2619 60.4188 11.5207 109.7593 -121.56 -0.0531 179.1711 -178.0959 1.1284 11.5369 -103.4437 143.6963 115.1652 0.1846 -112.6753 -130.5731 114.4463 1.5863 30.5083 149.968 -86.644 -86.7949 32.6648 156.0528 147.5983 -92.942 30.446 -63.2939 57.5679 176.4297 51.5449 172.4067 -68.7315 177.8744 -61.2638 57.5979 -60.8183 59.7435 179.7297 -174.6052 -54.0434 65.9428 57.3398 177.9015 -62.1123 -175.9219 3.9891 64.4383 -115.6508 -61.0002 118.9108 54.3875 -118.5433 172.7327 -0.1981 -73.6389 113.4303 1.4152 -117.8102 123.4697 -177.8222 62.9524 -55.7676 -62.7145 176.4564 55.4539 57.0624 -63.7668 175.2308 175.5248 54.6956 -66.3068 -179.9374 -0.5822 0.0342 179.3894 179.9611 -0.0651 -0.0105 179.9633 -0.0207 179.8861 -179.3886 0.5181 -0.0266 -179.9937 179.9993 0.0322 -0.0162 179.9972 -179.923 0.0905 0.0399 -179.9735 -179.993 -0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 35 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00249 0.00300 0.00336 0.00384 0.00440 0.00453 0.00694 0.00736 0.00865 0.01494 0.01815 0.02120 0.02150 0.02155 0.02158 0.02160 0.02184 0.02195 0.02203 0.02339 0.02466 0.02654 0.03492 0.03665 0.03771 0.04275 0.04494 0.04536 0.05243 0.05312 0.05426 0.05454 0.05555 0.05720 0.05754 0.05792 0.05890 0.05902 0.06362 0.06979 0.07177 0.07402 0.07968 0.08038 0.08458 0.08875 0.10826 0.12160 0.14932 0.15639 0.15665 0.15858 0.15979 0.15988 0.15998 0.16001 0.16002 0.16008 0.16010 0.16028 0.16100 0.16158 0.16199 0.16639 0.17584 0.17590 0.18530 0.19306 0.21360 0.21417 0.21778 0.22036 0.22099 0.22711 0.23564 0.23923 0.24187 0.24911 0.25262 0.25620 0.26599 0.27248 0.28425 0.29000 0.29430 0.30125 0.30333 0.30611 0.31743 0.33770 0.33956 0.34017 0.34036 0.34042 0.34124 0.34138 0.34140 0.34219 0.34233 0.34348 0.34389 0.34499 0.34672 0.35203 0.35258 0.35308 0.35314 0.36460 0.37280 0.37806 0.42291 0.42865 0.43446 0.44893 0.45959 0.46419 0.46705 0.46956 0.47291 0.48129 0.55728 0.57078 0.88209 0.90849 0.99747 -3.81848988e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.47403 3.58229 2.29381 2.38188 2.36478 2.31681 2.68894 2.59290 2.78024 2.77222 2.60826 2.70739 2.57965 1.91210 2.95209 2.06246 2.97048 2.90510 2.89159 2.96631 2.07084 2.93880 2.06238 2.06614 2.06536 2.06724 2.06794 2.06713 2.06633 2.91543 2.88752 2.07490 2.06577 2.06524 2.06448 2.64554 2.65059 2.64431 2.04717 2.62940 2.05089 2.63364 2.05243 2.64455 2.05244 2.05093 1.56588 2.08954 2.07293 1.63635 2.19428 2.13978 2.05599 2.08702 1.81727 2.06011 1.94405 1.54496 2.01465 2.03640 1.83549 1.89281 1.90676 1.96043 1.93671 1.92833 1.86124 2.01358 1.86466 1.95483 1.89446 1.87050 2.09041 2.04320 1.88280 1.46290 1.97307 1.98810 2.30535 2.36641 1.60870 1.95448 1.92783 1.90412 1.89478 1.88538 1.89593 1.94572 1.94473 1.87891 1.89703 1.90253 1.89385 2.25122 1.98087 2.05102 2.15813 2.12963 1.99482 1.92970 1.85796 1.91693 1.92002 1.92080 1.91754 1.91954 1.92878 1.91508 1.89984 1.90232 1.89789 2.18103 2.00914 2.09300 2.08266 2.12063 2.07983 2.09519 2.07070 2.11729 2.11250 2.07448 2.09620 2.10289 2.08302 2.09728 2.08013 2.10143 2.10162 0.59728 2.27206 -1.58498 -0.61152 1.48903 -2.69133 1.26726 -2.93092 -0.85582 -0.05876 3.07549 -0.46247 -2.53202 1.67399 1.88873 -0.18082 -2.25799 0.00525 -2.17756 2.02861 -2.07412 2.02626 -0.05076 -2.88818 0.18171 -0.62116 2.44873 2.32595 -2.23285 0.03642 -0.84584 0.87854 -3.13537 -0.00221 -3.10712 -3.11309 0.06520 0.37901 -1.67578 2.62843 2.21568 0.16089 -1.81809 -2.00996 2.21843 0.23945 0.44195 2.66014 -1.56134 -1.61335 0.60483 2.66654 2.50165 -1.56336 0.49835 -1.08994 1.02421 3.10704 0.93105 3.04519 -1.15516 3.10387 -1.06517 1.01766 -1.16576 0.95703 3.03163 3.10152 -1.05887 1.01573 0.91519 3.03798 -1.17060 -2.94923 0.20432 1.20046 -1.92917 -0.87544 2.27811 0.79310 -2.27245 2.89388 -0.17167 -1.42574 1.79189 0.54464 -1.50252 2.66543 -2.63297 1.60305 -0.51218 -1.06563 3.11953 1.02680 1.02567 -1.07235 3.11810 -3.14033 1.04483 -1.04790 3.13117 -0.02258 -0.00275 3.12669 -3.13296 0.00634 0.00168 3.14098 0.00105 3.13986 -3.12867 0.01014 0.00112 3.14078 -3.13812 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.47403 3.58229 2.29381 2.38188 2.36478 2.31681 2.68894 2.59290 2.78024 2.77222 2.60826 2.70739 2.57965 1.91210 2.95209 2.06246 2.97048 2.90510 2.89159 2.96631 2.07084 2.93880 2.06238 2.06614 2.06536 2.06724 2.06794 2.06713 2.06633 2.91543 2.88752 2.07490 2.06577 2.06524 2.06448 2.64554 2.65059 2.64431 2.04717 2.62940 2.05089 2.63364 2.05243 2.64455 2.05244 2.05093 1.56588 2.08954 2.07293 1.63635 2.19428 2.13978 2.05599 2.08702 1.81727 2.06011 1.94405 1.54496 2.01465 2.03640 1.83549 1.89281 1.90676 1.96043 1.93671 1.92833 1.86124 2.01358 1.86466 1.95483 1.89446 1.87050 2.09041 2.04320 1.88280 1.46290 1.97307 1.98810 2.30535 2.36641 1.60870 1.95448 1.92783 1.90412 1.89478 1.88538 1.89593 1.94572 1.94473 1.87891 1.89703 1.90253 1.89385 2.25122 1.98087 2.05102 2.15813 2.12963 1.99482 1.92971 1.85796 1.91693 1.92002 1.92080 1.91754 1.91954 1.92878 1.91508 1.89984 1.90232 1.89789 2.18103 2.00913 2.09300 2.08266 2.12063 2.07983 2.09519 2.07070 2.11729 2.11250 2.07448 2.09620 2.10289 2.08302 2.09728 2.08013 2.10143 2.10162 0.59728 2.27206 -1.58498 -0.61151 1.48903 -2.69133 1.26726 -2.93092 -0.85582 -0.05876 3.07548 -0.46247 -2.53202 1.67399 1.88873 -0.18082 -2.25799 0.00525 -2.17756 2.02860 -2.07412 2.02626 -0.05076 -2.88818 0.18171 -0.62116 2.44873 2.32598 -2.23282 0.03645 -0.84583 0.87856 -3.13536 -0.00222 -3.10712 -3.11308 0.06520 0.37901 -1.67578 2.62843 2.21568 0.16089 -1.81809 -2.00996 2.21843 0.23945 0.44195 2.66014 -1.56134 -1.61335 0.60483 2.66654 2.50165 -1.56336 0.49835 -1.08994 1.02421 3.10704 0.93105 3.04519 -1.15516 3.10387 -1.06517 1.01766 -1.16576 0.95703 3.03163 3.10152 -1.05887 1.01573 0.91519 3.03798 -1.17060 -2.94923 0.20432 1.20047 -1.92917 -0.87544 2.27811 0.79310 -2.27245 2.89388 -0.17166 -1.42574 1.79189 0.54465 -1.50251 2.66544 -2.63297 1.60306 -0.51218 -1.06563 3.11953 1.02680 1.02567 -1.07235 3.11810 -3.14033 1.04483 -1.04790 3.13117 -0.02258 -0.00275 3.12669 -3.13296 0.00634 0.00168 3.14098 0.00105 3.13986 -3.12867 0.01014 0.00112 3.14078 -3.13812 0.00154 0.00172 3.14088 -3.13706 0.00210 -0.00280 3.14122 3.14074 0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000107 0.000031 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.531664e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 9 10 13 16 16 17 18 20 9 11 13 12 17 35 12 26 11 14 15 16 27 13 28 29 30 31 32 33 34 18 19 36 37 38 39 21 22 23 40 24 41 25 42 25 43 44 1.8384 1.8957 1.2138 1.2604 1.2514 1.226 1.4229 1.3721 1.4712 1.467 1.3802 1.4327 1.3651 1.0118 1.5622 1.0914 1.5719 1.5373 1.5302 1.5697 1.0958 1.5551 1.0914 1.0934 1.0929 1.0939 1.0943 1.0939 1.0935 1.5428 1.528 1.098 1.0932 1.0929 1.0925 1.4 1.4026 1.3993 1.0833 1.3914 1.0853 1.3937 1.0861 1.3994 1.0861 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 9 18 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 29 29 30 10 10 10 32 32 33 3 3 4 5 5 8 6 6 6 17 17 19 18 18 18 37 37 38 6 6 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 20 11 13 13 17 35 35 7 12 26 12 26 26 11 14 15 14 15 15 10 16 27 16 27 27 9 13 28 13 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 4 11 11 8 18 18 17 19 36 19 36 36 37 38 39 38 39 39 21 22 22 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 89.7183 119.7218 118.77 93.7557 125.7232 122.6006 117.7996 119.5775 104.1217 118.0357 111.386 88.5199 115.4307 116.6771 105.1657 108.4502 109.2495 112.3246 110.9652 110.4855 106.6414 115.3697 106.8372 112.0037 108.5445 107.1717 119.7716 117.0667 107.8767 83.8177 113.0484 113.9095 132.0867 135.5851 92.172 111.9835 110.4567 109.098 108.563 108.0243 108.629 111.4814 111.4246 107.6535 108.692 109.0069 108.5096 128.9851 113.4955 117.515 123.6517 122.0189 114.2949 110.564 106.4533 109.8318 110.0088 110.0539 109.867 109.9813 110.5109 109.7259 108.853 108.995 108.741 124.9639 115.115 119.9198 119.3274 121.5033 119.1657 120.0457 118.6422 121.312 121.0374 118.8587 120.1037 120.4866 119.3483 120.165 119.1828 120.4029 120.4141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 10 10 10 9 9 9 20 20 20 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 35 35 35 12 12 35 35 1 1 1 7 7 7 26 26 26 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 27 27 8 8 9 9 28 28 5 5 5 8 8 8 6 6 6 17 17 17 36 36 36 6 6 22 22 6 6 21 21 20 20 40 40 20 20 41 41 21 21 42 42 22 22 43 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 10 10 10 18 18 18 20 20 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 12 26 11 14 15 17 19 36 21 22 1 12 26 1 12 26 10 16 27 10 16 27 2 12 2 12 9 13 28 9 13 28 5 18 5 18 8 13 28 8 13 28 8 13 28 7 16 27 7 16 27 7 16 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 2 7 2 7 2 7 6 19 36 6 19 36 37 38 39 37 38 39 37 38 39 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 34.2218 130.1795 -90.8126 -35.0372 85.3151 -154.2017 72.6087 -167.9292 -49.0347 -3.3666 176.2123 -26.4978 -145.0741 95.9127 108.2163 -10.36 -129.3732 0.301 -124.7648 116.2305 -118.8381 116.0961 -2.9086 -165.4803 10.4114 -35.5897 140.3021 133.2673 -127.9327 2.0868 -48.4632 50.3367 -179.6437 -0.1268 -178.0246 -178.3667 3.7356 21.7158 -96.0151 150.5978 126.9491 9.2182 -104.1689 -115.1623 127.1068 13.7196 25.3219 152.4145 -89.4584 -92.4382 34.6544 152.7815 143.3337 -89.5737 28.5534 -62.4487 58.6827 178.0204 53.345 174.4765 -66.1858 177.8385 -61.03 58.3077 -66.7933 54.8337 173.6995 177.7039 -60.669 58.1968 52.4365 174.0636 -67.0706 -168.9785 11.7064 68.7815 -110.5335 -50.159 130.5259 45.4411 -130.202 165.8074 -9.8357 -81.689 102.6679 31.2057 -86.0881 152.7179 -150.8582 91.848 -29.346 -61.0563 178.736 58.8311 58.7665 -61.4412 178.6539 -179.9277 59.8646 -60.0403 179.4027 -1.294 -0.1574 179.1459 -179.5056 0.3632 0.0963 179.9651 0.0602 179.9008 -179.2596 0.5811 0.0643 179.9534 -179.8009 0.0882 0.0983 179.9591 -179.7404 0.1204 -0.1607 179.9785 179.9511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.25729999999976 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1.60080 1.63911 1.65206 1.66591 1.68613 1.70825 1.71249 1.73293 1.73789 1.76099 1.76453 1.76727 1.77749 1.78316 1.79876 1.80501 1.81304 1.82333 1.83476 1.84100 1.84631 1.85372 1.85883 1.86350 1.87424 1.87651 1.88859 1.89210 1.89640 1.90871 1.91161 1.92206 1.92749 1.92902 1.93374 1.94670 1.95042 1.96233 1.97152 1.97530 1.97733 1.98481 1.99126 2.00279 2.00676 2.01875 2.02038 2.02544 2.03852 2.04111 2.04592 2.05862 2.06881 2.07396 2.07905 2.08856 2.09685 2.11112 2.11680 2.12066 2.13817 2.14224 2.15821 2.16108 2.18220 2.19579 2.20964 2.22052 2.23332 2.24297 2.25919 2.27436 2.28420 2.30106 2.30746 2.32144 2.32878 2.34036 2.34594 2.35788 2.37408 2.37712 2.38727 2.39122 2.41347 2.42330 2.43738 2.44973 2.46302 2.46869 2.47225 2.48081 2.49040 2.49673 2.50379 2.52105 2.53500 2.54954 2.55384 2.56579 2.57004 2.57698 2.59222 2.59821 2.60133 2.61277 2.62696 2.64490 2.64974 2.66303 2.67334 2.68699 2.69029 2.69643 2.71647 2.72053 2.72593 2.73216 2.75321 2.75895 2.76330 2.77161 2.78370 2.78887 2.79572 2.81698 2.84821 2.85075 2.87217 2.87970 2.88871 2.89879 2.90484 2.91029 2.92055 2.92263 2.94879 2.96545 2.99849 3.01313 3.04771 3.05410 3.07198 3.08422 3.10189 3.14063 3.15086 3.19701 3.19830 3.21282 3.21302 3.24124 3.25339 3.25647 3.32087 3.34383 3.39345 3.41996 3.42583 3.43189 3.43703 3.44299 3.45692 3.48428 3.48968 3.49517 3.51278 3.53786 3.89698 3.91584 3.97287 4.06676 4.11584 4.13878 4.15324 4.16998 4.21997 4.23574 4.27719 4.32995 4.38553 4.41489 4.43980 4.45750 4.48376 4.51610 4.53953 4.57740 4.61722 4.68088 4.71815 4.78785 4.85121 4.88913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.021423 -0.524160 -0.653290 -0.646504 -0.551803 -0.539715 -0.422050 -0.509120 -0.065605 -0.129712 0.017102 -0.042139 0.569144 -0.300005 -0.315035 0.530561 0.580691 0.088977 -0.329133 0.343600 -0.137951 -0.138117 -0.114787 -0.103811 -0.106398 0.157127 0.110280 0.168826 0.112924 0.111418 0.124243 0.110766 0.113448 0.131492 0.299138 0.124913 0.131534 0.130775 0.134483 0.105051 0.102593 0.106023 0.104273 0.098530 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.0574 6.1010 9.5757 21.3304 -267.8949 -171.3716 -164.8304 42.0765 25.8521 -4.5255 -66.5292 29.9940 36.5353 42.0765 25.8521 -4.5255 -684.2124 47.8944 -73.1150 -88.0950 185.7629 107.4087 -71.3190 17.2137 -22.4435 -59.4904 -16604.4071 -1792.3728 -1581.9656 1541.7438 689.9204 559.8822 -315.5196 -254.8853 -341.6977 -2968.0305 -2808.4635 -554.4301 -180.1127 -75.9815 140.8624 0 -1543.241334 3.661E-9 5.962E-7 -49.4628653,22.2997969,27.1630684,31.2828197,19.2204207,-3.3645633 C01 [X(C17H19N2O5S1)] -6.862914 2.3161301 4.1891497 0.000000084 -0.000000712 0.000000193 -0.000000332 -0.000000112 -0.000000184 -0.000000460 -0.000001140 0.000000064 -0.000000004 -0.000000788 0.000000171 0.000000494 0.000000546 0.000000088 0.000000243 0.000000813 -0.000000094 0.000000022 -0.000000441 0.000000150 0.000000146 0.000000085 0.000000044 0.000000230 -0.000000412 0.000000286 -0.000000154 -0.000000969 0.000000194 -0.000000169 -0.000000784 0.000000087 0.000000212 -0.000000021 0.000000150 -0.000000039 -0.000000034 0.000000017 0.000000122 -0.000001218 0.000000389 -0.000000383 -0.000001197 0.000000127 -0.000000213 -0.000000987 0.000000235 0.000000334 0.000000329 0.000000080 0.000000261 0.000000486 0.000000011 0.000000426 0.000000324 0.000000132 0.000000040 0.000000927 -0.000000280 -0.000000191 0.000000912 -0.000000320 0.000000141 0.000001343 -0.000000295 -0.000000349 0.000001110 -0.000000470 -0.000000092 0.000001545 -0.000000462 -0.000000335 0.000001426 -0.000000553 0.000000461 -0.000000509 0.000000364 -0.000000425 -0.000000686 -0.000000031 0.000000390 0.000000102 0.000000168 0.000000323 -0.000001087 0.000000463 0.000000199 -0.000001364 0.000000470 0.000000013 -0.000001393 0.000000381 -0.000000324 -0.000001363 0.000000208 -0.000000543 -0.000001032 0.000000006 -0.000000504 -0.000001337 0.000000101 -0.000000019 -0.000000030 -0.000000009 -0.000000028 0.000000366 -0.000000113 0.000000663 0.000000417 0.000000223 0.000000396 0.000000053 0.000000185 0.000000368 0.000000393 0.000000077 -0.000000226 0.000000617 -0.000000285 0.000000289 0.000001427 -0.000000237 -0.000000555 0.000000993 -0.000000553 -0.000000042 0.000001807 -0.000000509 -0.000000471 0.000001592 -0.000000669 344.25729999999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.455,.7485,1.8095;.7846,-1.7811,-1.1575;5.6098,-2.1998,-.377;4.9126,-.7411,-1.9661;-1.8795,1.9426,-.7974;-3.9887,1.2837,.8919;2.5168,-.257,-.609;-.4581,.6834,.4736;2.0757,.994,.0275;3.9885,-.2596,1.3346;3.5819,-1.0372,.0305;.6253,.6851,-.4638;1.23,-.6949,-.8489;5.1549,.7128,1.095;4.325,-1.2304,2.4685;4.8229,-1.352,-.8777;-1.6416,1.3191,.231;-2.6566,1.2345,1.3898;-2.4956,2.4399,2.3149;-4.5086,.1991,.2315;-3.8029,-.9727,-.0663;-5.8544,.3201,-.1447;-4.4551,-2.014,-.736;-6.488,-.724,-.8112;-5.7927,-1.901,-1.1107;2.5397,1.9041,-.3565;3.1412,-1.9977,.3206;.3262,1.2915,-1.3205;4.9555,1.3941,.2634;5.3481,1.3061,1.9922;6.0551,.1396,.8545;4.6484,-.6986,3.3686;3.4678,-1.8606,2.7225;5.1389,-1.874,2.1234;-.3367,.1652,1.3341;-2.5048,.3064,1.9564;-2.6477,3.3651,1.7529;-1.4952,2.4543,2.7546;-3.2322,2.3878,3.12;-2.7592,-1.0882,.2;-6.3817,1.2374,.0971;-3.8999,-2.9191,-.9647;-7.5307,-.6185,-1.0965;-6.2882,-2.7148,-1.6303; Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.25729999999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.455,.7485,1.8095;.7846,-1.7811,-1.1575;5.6098,-2.1998,-.377;4.9126,-.7411,-1.9661;-1.8795,1.9426,-.7974;-3.9887,1.2837,.8919;2.5168,-.257,-.609;-.4581,.6834,.4736;2.0757,.994,.0275;3.9885,-.2596,1.3346;3.5819,-1.0372,.0305;.6253,.6851,-.4638;1.23,-.6949,-.8489;5.1549,.7128,1.095;4.325,-1.2304,2.4685;4.8229,-1.352,-.8777;-1.6416,1.3191,.231;-2.6566,1.2345,1.3898;-2.4956,2.4399,2.3149;-4.5086,.1991,.2315;-3.8029,-.9727,-.0663;-5.8544,.3201,-.1447;-4.4551,-2.014,-.736;-6.488,-.724,-.8112;-5.7927,-1.901,-1.1107;2.5397,1.9041,-.3565;3.1412,-1.9977,.3206;.3262,1.2915,-1.3205;4.9555,1.3941,.2634;5.3481,1.3061,1.9922;6.0551,.1396,.8545;4.6484,-.6986,3.3686;3.4678,-1.8606,2.7225;5.1389,-1.874,2.1234;-.3367,.1652,1.3341;-2.5048,.3064,1.9564;-2.6477,3.3651,1.7529;-1.4952,2.4543,2.7546;-3.2322,2.3878,3.12;-2.7592,-1.0882,.2;-6.3817,1.2374,.0971;-3.8999,-2.9191,-.9647;-7.5307,-.6185,-1.0965;-6.2882,-2.7148,-1.6303; NEW-compound opt 6-31G** 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 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 9 10 13 16 16 17 18 20 9 11 13 12 17 35 12 26 11 14 15 16 27 13 28 29 30 31 32 33 34 18 19 36 37 38 39 21 22 23 40 24 41 25 42 25 43 44 1.8384 1.8957 1.2138 1.2604 1.2514 1.226 1.4229 1.3721 1.4712 1.467 1.3802 1.4327 1.3651 1.0118 1.5622 1.0914 1.5719 1.5373 1.5302 1.5697 1.0958 1.5551 1.0914 1.0934 1.0929 1.0939 1.0943 1.0939 1.0935 1.5428 1.528 1.098 1.0932 1.0929 1.0925 1.4 1.4026 1.3993 1.0833 1.3914 1.0853 1.3937 1.0861 1.3994 1.0861 1.0853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 9 18 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 29 29 30 10 10 10 32 32 33 3 3 4 5 5 8 6 6 6 17 17 19 18 18 18 37 37 38 6 6 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 20 11 13 13 17 35 35 7 12 26 12 26 26 11 14 15 14 15 15 10 16 27 16 27 27 9 13 28 13 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 4 11 11 8 18 18 17 19 36 19 36 36 37 38 39 38 39 39 21 22 22 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 89.7183 119.7218 118.77 93.7557 125.7232 122.6006 117.7996 119.5775 104.1217 118.0357 111.386 88.5199 115.4307 116.6771 105.1657 108.4502 109.2495 112.3246 110.9652 110.4855 106.6414 115.3697 106.8372 112.0037 108.5445 107.1717 119.7716 117.0667 107.8767 83.8177 113.0484 113.9095 132.0867 135.5851 92.172 111.9835 110.4567 109.098 108.563 108.0243 108.629 111.4814 111.4246 107.6535 108.692 109.0069 108.5096 128.9851 113.4955 117.515 123.6517 122.0189 114.2949 110.564 106.4533 109.8318 110.0088 110.0539 109.867 109.9813 110.5109 109.7259 108.853 108.995 108.741 124.9639 115.115 119.9198 119.3274 121.5033 119.1657 120.0457 118.6422 121.312 121.0374 118.8587 120.1037 120.4866 119.3483 120.165 119.1828 120.4029 120.4141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 10 10 10 9 9 9 20 20 20 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 35 35 35 12 12 35 35 1 1 1 7 7 7 26 26 26 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 27 27 8 8 9 9 28 28 5 5 5 8 8 8 6 6 6 17 17 17 36 36 36 6 6 22 22 6 6 21 21 20 20 40 40 20 20 41 41 21 21 42 42 22 22 43 43 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 10 10 10 18 18 18 20 20 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 12 26 11 14 15 17 19 36 21 22 1 12 26 1 12 26 10 16 27 10 16 27 2 12 2 12 9 13 28 9 13 28 5 18 5 18 8 13 28 8 13 28 8 13 28 7 16 27 7 16 27 7 16 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 2 7 2 7 2 7 6 19 36 6 19 36 37 38 39 37 38 39 37 38 39 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 34.2218 130.1795 -90.8126 -35.0372 85.3151 -154.2017 72.6087 -167.9292 -49.0347 -3.3666 176.2123 -26.4978 -145.0741 95.9127 108.2163 -10.36 -129.3732 0.301 -124.7648 116.2305 -118.8381 116.0961 -2.9086 -165.4803 10.4114 -35.5897 140.3021 133.2673 -127.9327 2.0868 -48.4632 50.3367 -179.6437 -0.1268 -178.0246 -178.3667 3.7356 21.7158 -96.0151 150.5978 126.9491 9.2182 -104.1689 -115.1623 127.1068 13.7196 25.3219 152.4145 -89.4584 -92.4382 34.6544 152.7815 143.3337 -89.5737 28.5534 -62.4487 58.6827 178.0204 53.345 174.4765 -66.1858 177.8385 -61.03 58.3077 -66.7933 54.8337 173.6995 177.7039 -60.669 58.1968 52.4365 174.0636 -67.0706 -168.9785 11.7064 68.7815 -110.5335 -50.159 130.5259 45.4411 -130.202 165.8074 -9.8357 -81.689 102.6679 31.2057 -86.0881 152.7179 -150.8582 91.848 -29.346 -61.0563 178.736 58.8311 58.7665 -61.4412 178.6539 -179.9277 59.8646 -60.0403 179.4027 -1.294 -0.1574 179.1459 -179.5056 0.3632 0.0963 179.9651 0.0602 179.9008 -179.2596 0.5811 0.0643 179.9534 -179.8009 0.0882 0.0983 179.9591 -179.7404 0.1204 -0.1607 179.9785 179.9511 0.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00232 0.00257 0.00261 0.00298 0.00389 0.00400 0.00429 0.00451 0.00569 0.01347 0.01450 0.01571 0.01729 0.01779 0.01804 0.02180 0.02259 0.02514 0.02543 0.02709 0.02833 0.02920 0.03294 0.03393 0.03610 0.03878 0.04020 0.04233 0.04343 0.04428 0.04510 0.04539 0.04555 0.04783 0.04906 0.04918 0.04962 0.05524 0.05781 0.06010 0.06300 0.06544 0.06999 0.07357 0.07413 0.08274 0.09765 0.10713 0.10793 0.11163 0.11618 0.11840 0.12284 0.12312 0.12334 0.12454 0.12602 0.12644 0.13289 0.13443 0.14153 0.14514 0.14590 0.15238 0.15499 0.15776 0.17109 0.17303 0.17669 0.18125 0.18172 0.18718 0.19014 0.19071 0.19128 0.19396 0.20123 0.21346 0.21658 0.22215 0.22467 0.22769 0.25388 0.26761 0.27841 0.27880 0.29369 0.29871 0.30588 0.31212 0.32272 0.33116 0.33855 0.33907 0.34005 0.34027 0.34143 0.34195 0.34287 0.34315 0.34432 0.34591 0.34679 0.34726 0.34807 0.34902 0.35263 0.35871 0.36095 0.36294 0.36474 0.36939 0.37867 0.39881 0.41767 0.45260 0.46387 0.46637 0.47319 0.50342 0.54162 0.58391 0.76159 0.81794 0.84479 Angle between quadratic step and forces= 80.81 degrees. 1 2 0.00000996 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.47403 3.58229 2.29381 2.38188 2.36478 2.31681 2.68894 2.59290 2.78024 2.77222 2.60826 2.70739 2.57965 1.91210 2.95209 2.06246 2.97048 2.90510 2.89159 2.96631 2.07084 2.93880 2.06238 2.06614 2.06536 2.06724 2.06794 2.06713 2.06633 2.91543 2.88752 2.07490 2.06577 2.06524 2.06448 2.64554 2.65059 2.64431 2.04717 2.62940 2.05089 2.63364 2.05243 2.64455 2.05244 2.05093 1.56588 2.08954 2.07293 1.63635 2.19428 2.13978 2.05599 2.08702 1.81727 2.06011 1.94405 1.54496 2.01465 2.03640 1.83549 1.89281 1.90676 1.96043 1.93671 1.92833 1.86124 2.01358 1.86466 1.95483 1.89446 1.87050 2.09041 2.04320 1.88280 1.46290 1.97307 1.98810 2.30535 2.36641 1.60870 1.95448 1.92783 1.90412 1.89478 1.88538 1.89593 1.94572 1.94473 1.87891 1.89703 1.90253 1.89385 2.25122 1.98087 2.05102 2.15813 2.12963 1.99482 1.92970 1.85796 1.91693 1.92002 1.92080 1.91754 1.91954 1.92878 1.91508 1.89984 1.90232 1.89789 2.18103 2.00914 2.09300 2.08266 2.12063 2.07983 2.09519 2.07070 2.11729 2.11250 2.07448 2.09620 2.10289 2.08302 2.09728 2.08013 2.10143 2.10162 0.59728 2.27206 -1.58498 -0.61152 1.48903 -2.69133 1.26726 -2.93092 -0.85582 -0.05876 3.07549 -0.46247 -2.53202 1.67399 1.88873 -0.18082 -2.25799 0.00525 -2.17756 2.02861 -2.07412 2.02626 -0.05076 -2.88818 0.18171 -0.62116 2.44873 2.32595 -2.23285 0.03642 -0.84584 0.87854 -3.13537 -0.00221 -3.10712 -3.11309 0.06520 0.37901 -1.67578 2.62843 2.21568 0.16089 -1.81809 -2.00996 2.21843 0.23945 0.44195 2.66014 -1.56134 -1.61335 0.60483 2.66654 2.50165 -1.56336 0.49835 -1.08994 1.02421 3.10704 0.93105 3.04519 -1.15516 3.10387 -1.06517 1.01766 -1.16576 0.95703 3.03163 3.10152 -1.05887 1.01573 0.91519 3.03798 -1.17060 -2.94923 0.20432 1.20046 -1.92917 -0.87544 2.27811 0.79310 -2.27245 2.89388 -0.17167 -1.42574 1.79189 0.54464 -1.50252 2.66543 -2.63297 1.60305 -0.51218 -1.06563 3.11953 1.02680 1.02567 -1.07235 3.11810 -3.14033 1.04483 -1.04790 3.13117 -0.02258 -0.00275 3.12669 -3.13296 0.00634 0.00168 3.14098 0.00105 3.13986 -3.12867 0.01014 0.00112 3.14078 -3.13812 0.00154 0.00171 3.14088 -3.13706 0.00210 -0.00280 3.14122 3.14074 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 3.47403 3.58229 2.29381 2.38188 2.36478 2.31681 2.68894 2.59290 2.78024 2.77222 2.60826 2.70739 2.57965 1.91210 2.95209 2.06246 2.97048 2.90510 2.89159 2.96631 2.07084 2.93880 2.06238 2.06614 2.06536 2.06724 2.06794 2.06713 2.06633 2.91543 2.88752 2.07490 2.06577 2.06524 2.06448 2.64554 2.65059 2.64431 2.04717 2.62940 2.05089 2.63364 2.05243 2.64455 2.05244 2.05093 1.56588 2.08954 2.07293 1.63635 2.19428 2.13978 2.05599 2.08702 1.81727 2.06011 1.94405 1.54496 2.01465 2.03640 1.83549 1.89281 1.90676 1.96043 1.93671 1.92834 1.86124 2.01358 1.86466 1.95483 1.89446 1.87050 2.09041 2.04320 1.88280 1.46290 1.97307 1.98810 2.30535 2.36641 1.60870 1.95448 1.92783 1.90412 1.89478 1.88538 1.89593 1.94572 1.94473 1.87891 1.89703 1.90253 1.89385 2.25122 1.98087 2.05102 2.15813 2.12963 1.99482 1.92971 1.85796 1.91693 1.92002 1.92080 1.91754 1.91954 1.92878 1.91508 1.89984 1.90232 1.89789 2.18103 2.00914 2.09300 2.08266 2.12063 2.07983 2.09519 2.07070 2.11729 2.11250 2.07448 2.09620 2.10289 2.08302 2.09728 2.08013 2.10143 2.10162 0.59728 2.27206 -1.58498 -0.61152 1.48903 -2.69133 1.26726 -2.93092 -0.85582 -0.05876 3.07548 -0.46247 -2.53202 1.67399 1.88873 -0.18082 -2.25799 0.00525 -2.17756 2.02860 -2.07412 2.02626 -0.05077 -2.88818 0.18171 -0.62116 2.44873 2.32595 -2.23285 0.03642 -0.84585 0.87854 -3.13538 -0.00221 -3.10711 -3.11309 0.06520 0.37901 -1.67578 2.62843 2.21568 0.16089 -1.81809 -2.00996 2.21843 0.23945 0.44195 2.66014 -1.56134 -1.61335 0.60484 2.66654 2.50165 -1.56335 0.49835 -1.08994 1.02421 3.10704 0.93105 3.04519 -1.15516 3.10387 -1.06517 1.01766 -1.16576 0.95703 3.03163 3.10152 -1.05887 1.01573 0.91519 3.03798 -1.17060 -2.94923 0.20431 1.20046 -1.92918 -0.87544 2.27811 0.79310 -2.27245 2.89389 -0.17167 -1.42574 1.79189 0.54464 -1.50252 2.66543 -2.63298 1.60305 -0.51219 -1.06563 3.11953 1.02680 1.02567 -1.07235 3.11810 -3.14033 1.04483 -1.04790 3.13117 -0.02258 -0.00275 3.12669 -3.13296 0.00634 0.00168 3.14098 0.00105 3.13986 -3.12867 0.01014 0.00112 3.14078 -3.13812 0.00154 0.00171 3.14088 -3.13706 0.00210 -0.00280 3.14122 3.14074 0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000033 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.219733e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 9 10 13 16 16 17 18 20 9 11 13 12 17 35 12 26 11 14 15 16 27 13 28 29 30 31 32 33 34 18 19 36 37 38 39 21 22 23 40 24 41 25 42 25 43 44 1.8384 1.8957 1.2138 1.2604 1.2514 1.226 1.4229 1.3721 1.4712 1.467 1.3802 1.4327 1.3651 1.0118 1.5622 1.0914 1.5719 1.5373 1.5302 1.5697 1.0958 1.5551 1.0914 1.0934 1.0929 1.0939 1.0943 1.0939 1.0935 1.5428 1.528 1.098 1.0932 1.0929 1.0925 1.4 1.4026 1.3993 1.0833 1.3914 1.0853 1.3937 1.0861 1.3994 1.0861 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 9 18 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 29 29 30 10 10 10 32 32 33 3 3 4 5 5 8 6 6 6 17 17 19 18 18 18 37 37 38 6 6 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 20 11 13 13 17 35 35 7 12 26 12 26 26 11 14 15 14 15 15 10 16 27 16 27 27 9 13 28 13 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 4 11 11 8 18 18 17 19 36 19 36 36 37 38 39 38 39 39 21 22 22 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 89.7183 119.7218 118.77 93.7557 125.7232 122.6006 117.7996 119.5775 104.1217 118.0357 111.386 88.5199 115.4307 116.6771 105.1657 108.4502 109.2495 112.3246 110.9652 110.4855 106.6414 115.3697 106.8372 112.0037 108.5445 107.1717 119.7716 117.0667 107.8767 83.8177 113.0484 113.9095 132.0867 135.5851 92.172 111.9835 110.4567 109.098 108.563 108.0243 108.629 111.4814 111.4246 107.6535 108.692 109.0069 108.5096 128.9851 113.4955 117.515 123.6517 122.0189 114.2949 110.564 106.4533 109.8318 110.0088 110.0539 109.867 109.9813 110.5109 109.7259 108.853 108.995 108.741 124.9639 115.115 119.9198 119.3274 121.5033 119.1657 120.0457 118.6422 121.312 121.0374 118.8587 120.1037 120.4866 119.3483 120.165 119.1828 120.4029 120.4141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 10 10 10 9 9 9 20 20 20 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 35 35 35 12 12 35 35 1 1 1 7 7 7 26 26 26 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 27 27 8 8 9 9 28 28 5 5 5 8 8 8 6 6 6 17 17 17 36 36 36 6 6 22 22 6 6 21 21 20 20 40 40 20 20 41 41 21 21 42 42 22 22 43 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 10 10 10 18 18 18 20 20 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 12 26 11 14 15 17 19 36 21 22 1 12 26 1 12 26 10 16 27 10 16 27 2 12 2 12 9 13 28 9 13 28 5 18 5 18 8 13 28 8 13 28 8 13 28 7 16 27 7 16 27 7 16 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 2 7 2 7 2 7 6 19 36 6 19 36 37 38 39 37 38 39 37 38 39 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 34.2218 130.1795 -90.8126 -35.0372 85.3151 -154.2017 72.6087 -167.9292 -49.0347 -3.3666 176.2123 -26.4978 -145.0741 95.9127 108.2163 -10.36 -129.3732 0.301 -124.7648 116.2305 -118.8381 116.0961 -2.9086 -165.4803 10.4114 -35.5897 140.3021 133.2673 -127.9327 2.0868 -48.4632 50.3367 -179.6437 -0.1268 -178.0246 -178.3667 3.7356 21.7158 -96.0151 150.5978 126.9491 9.2182 -104.1689 -115.1623 127.1068 13.7196 25.3219 152.4145 -89.4584 -92.4382 34.6544 152.7815 143.3337 -89.5737 28.5534 -62.4487 58.6827 178.0204 53.345 174.4765 -66.1858 177.8385 -61.03 58.3077 -66.7933 54.8337 173.6995 177.7039 -60.669 58.1968 52.4365 174.0636 -67.0706 -168.9785 11.7064 68.7815 -110.5335 -50.159 130.5259 45.4411 -130.202 165.8074 -9.8357 -81.689 102.6679 31.2057 -86.0881 152.7179 -150.8582 91.848 -29.346 -61.0563 178.736 58.8311 58.7665 -61.4412 178.6539 -179.9277 59.8646 -60.0403 179.4027 -1.294 -0.1574 179.1459 -179.5056 0.3632 0.0963 179.9651 0.0602 179.9008 -179.2596 0.5811 0.0643 179.9534 -179.8009 0.0882 0.0983 179.9591 -179.7404 0.1204 -0.1607 179.9785 179.9511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 44 44 44 1.00e+00 60 F 0.000000 4.241760 0.000000 4.840057 4.905902 0.000000 4.744853 4.333129 2.266999 0.000000 5.197053 4.592691 8.568913 7.395981 0.000000 6.530672 6.031318 10.289622 9.565598 2.781477 0.000000 2.619919 2.371556 3.659949 2.795700 4.919455 6.851833 0.000000 3.205454 3.205997 6.771701 6.068399 2.285040 3.605620 3.302459 0.000000 1.838378 3.282095 4.780545 3.877183 4.150176 6.132556 1.471241 2.591454 0.000000 1.895664 4.334905 3.053285 3.461269 6.620344 8.137208 2.437985 4.626356 2.634181 0.000000 2.761080 3.128833 2.372818 2.417622 6.276239 7.965042 1.466997 4.413396 2.528674 1.571912 0.000000 2.918856 2.566821 5.759809 4.761447 2.822540 4.846188 2.118070 1.432686 1.562178 3.929137 3.457140 0.000000 3.263634 1.213830 4.655091 3.848550 4.077819 5.846421 1.380234 2.549255 2.082216 3.544969 2.534080 1.555145 0.000000 2.793109 5.512985 3.294908 3.397388 7.387585 9.163685 3.286893 5.647381 3.271102 1.537311 2.582648 4.790388 4.600540 0.000000 2.801346 5.097696 3.269107 4.500017 7.696122 8.827499 3.699771 5.524552 3.995727 1.530162 2.556075 5.094668 4.568492 2.520161 0.000000 4.152108 4.070667 1.260438 1.251387 7.468790 9.366004 2.566967 5.818716 3.724226 2.604576 1.569706 4.684070 3.652531 2.874867 3.385183 0.000000 4.427053 4.174314 8.082977 7.213067 1.226005 2.438659 4.525634 1.365094 3.737007 5.950467 5.733785 2.454283 3.669952 6.877946 6.863405 7.081857 0.000000 5.151807 5.236813 9.124148 8.512212 2.426716 1.422924 5.743152 2.444715 4.930389 6.811293 6.776951 3.809057 4.882695 7.834511 7.482197 8.232515 1.542779 0.000000 5.255928 6.374481 9.719628 9.128358 3.211393 2.364562 6.398948 3.259934 5.312251 7.091721 7.365093 4.532211 5.806682 7.937385 7.747015 8.839201 2.515591 1.528008 0.000000 7.161239 5.819602 10.416672 9.719654 3.318211 1.372105 7.090138 4.086511 6.635227 8.580700 8.186817 5.203520 5.907483 9.715589 9.223918 9.524289 3.077993 2.417301 3.662486 0.000000 6.755975 4.784263 9.497483 8.923179 3.568408 2.458481 6.383222 3.771247 6.199612 7.948486 7.385701 4.745098 5.101027 9.188728 8.517969 8.672168 3.164220 2.882043 4.361832 1.399960 0.000000 8.546839 7.036804 11.740205 10.971411 4.342649 2.341741 8.403888 5.443750 7.960555 9.970356 9.534986 6.497846 7.191360 11.085854 10.623273 10.832238 4.345929 3.662834 4.671671 1.402633 2.426136 0.000000 7.865153 5.261727 10.073025 9.533460 4.721520 3.707087 7.190978 4.971447 7.230648 8.869080 8.132283 5.759341 5.837245 10.155792 9.379429 9.302613 4.467726 4.278598 5.743282 2.415982 1.399310 2.784962 0.000000 9.434762 7.357172 12.195285 11.458995 5.324492 3.630187 9.019197 6.323927 8.774562 10.704179 10.109869 7.259922 7.718236 11.885148 11.310881 11.328526 5.361809 4.833221 5.976856 2.420285 2.797601 1.391421 2.408877 0.000000 9.141740 6.578479 11.429981 10.801832 5.494045 4.172132 8.485353 6.135692 8.460939 10.214986 9.483141 6.949595 7.130320 11.469362 10.753068 10.632265 5.422225 5.091003 6.438064 2.803704 2.431332 2.422861 1.393664 1.399437 0.000000 2.456436 4.159687 5.125239 3.901068 4.441324 6.675621 2.175953 3.341588 1.091407 3.104928 3.144417 2.272115 2.951765 3.219515 4.581835 4.010852 4.262714 5.522683 5.725214 7.275402 6.970655 8.544914 8.026428 9.413549 9.191112 0.000000 3.198415 2.790298 2.573180 3.153671 6.479519 7.869583 2.069838 4.490793 3.189288 2.183451 1.095839 3.760692 2.591862 3.464301 2.569788 2.163455 5.821030 6.723543 7.446099 7.959520 7.030075 9.301109 7.669478 9.778886 9.048354 4.005603 0.000000 3.824067 3.110853 6.402849 5.058012 2.358501 4.848997 2.775407 2.050274 2.228555 4.782102 4.224648 1.091367 2.232782 5.430115 6.058669 5.234950 2.505979 4.030606 4.743124 5.193910 4.873321 6.365976 5.841972 7.124279 6.904790 2.490873 4.630003 0.000000 3.009952 5.431166 3.708636 3.087265 6.938560 8.966970 3.071579 5.464118 2.917037 2.194800 2.802219 4.447714 4.413667 1.093354 3.485375 2.976693 6.597598 7.696702 7.798848 9.539303 9.078614 10.870816 10.058513 11.687460 11.325599 2.545684 3.846982 4.893893 0.000000 2.952036 6.346494 4.239450 4.477600 7.773386 9.401478 4.150454 6.033761 3.829676 2.175383 3.529787 5.359367 5.388419 1.092940 2.776222 3.946896 7.208176 8.027725 7.931834 10.073749 9.652610 11.447069 10.703728 12.331914 12.001293 3.709618 4.310481 6.016182 1.775041 0.000000 3.774069 5.959519 2.680928 3.168061 8.302865 10.108833 3.849529 6.546955 4.153259 2.158815 2.860212 5.614103 5.184529 1.093934 2.734013 2.596870 7.811439 8.796577 8.974361 10.582207 9.963237 11.952714 10.845821 12.682713 12.181770 4.115593 3.652905 6.235250 1.769826 1.776248 0.000000 3.055499 6.048703 4.148167 5.341414 8.181974 9.201235 4.534329 6.030513 4.543860 2.182953 3.520679 5.726020 5.428875 2.723656 1.094309 4.299811 7.312912 7.811268 7.873840 9.720964 9.126795 11.121563 10.072289 11.895016 11.424754 5.009720 3.640011 6.680557 3.757167 2.530455 3.000378 0.000000 2.943997 4.718164 3.782870 5.032276 7.446341 8.296831 3.817730 5.190607 4.165311 2.181922 2.817445 4.971245 4.372836 3.481047 1.093881 3.880234 6.513330 6.990340 7.363644 8.606422 7.837708 9.993997 8.646225 10.625359 10.022554 4.951269 2.427926 6.012634 4.342083 3.754619 3.766204 1.778017 0.000000 3.765567 5.452865 2.565127 4.249562 8.506201 9.736566 4.117802 6.370911 4.690546 2.133505 2.739513 5.797862 5.050175 2.783752 1.093454 3.062496 7.729896 8.424450 8.771105 10.047441 9.250065 11.437268 10.012023 12.046600 11.399979 5.213430 2.693741 6.711431 3.764773 3.189669 2.550276 1.781168 1.775291 0.000000 2.891377 3.354624 6.624379 6.266425 3.175352 3.844941 3.478000 1.011842 2.866033 4.346082 4.301220 2.104423 2.821400 5.524074 4.996652 5.815098 2.061767 2.555103 3.285912 4.315238 3.907768 5.714505 5.098549 6.575099 6.325610 3.762491 4.219216 2.958908 5.537581 5.835459 6.409858 5.453114 4.528345 5.896070 0.000000 4.981597 4.987328 8.807486 8.455764 3.263667 2.071326 5.666954 2.555315 5.017386 6.547510 6.523887 3.974711 4.777143 7.718680 7.019270 8.029706 2.178871 1.097992 2.163496 2.646138 2.722628 3.954074 4.054254 4.958625 5.008958 5.774877 6.313650 4.441007 7.726921 7.916359 8.632105 7.360137 6.399558 7.950308 2.259972 0.000000 5.734761 6.836229 10.182898 9.372812 3.019475 2.621417 6.735732 3.690868 5.559684 7.573199 7.820148 4.775876 6.187913 8.267356 8.381551 9.218503 2.741284 2.161334 1.093157 3.975023 4.843643 4.812004 6.196465 6.167958 6.769213 5.787360 8.020214 4.752813 7.994564 8.260180 9.324724 8.506336 8.102364 9.392392 3.969349 3.068847 0.000000 4.405294 6.199979 9.052505 8.576381 3.609120 3.325275 5.895789 3.068270 4.724487 6.281115 6.737012 4.240826 5.507218 7.071857 6.894459 8.221847 2.770983 2.167815 1.092877 4.531236 5.002743 5.653575 6.396150 6.909783 7.237172 5.124646 6.873218 4.612528 6.995842 6.980719 8.122496 6.932603 6.576507 7.946262 2.932509 2.503950 1.778054 0.000000 6.062066 7.197998 10.557270 10.099288 4.168213 2.599243 7.345138 4.195721 6.299229 7.895254 8.228425 5.533858 6.720659 8.789207 8.404011 9.739179 3.466784 2.157584 1.092476 3.842298 4.666039 4.670088 5.978358 5.978218 6.545905 6.755377 8.227422 5.794986 8.728486 8.721448 9.820423 8.467039 7.943351 9.446212 4.063639 2.493112 1.779303 1.776258 0.000000 5.757810 3.857639 8.462247 7.979307 3.309814 2.759755 5.402010 2.916983 5.267065 6.892501 6.343555 3.878226 4.143580 8.165685 7.439982 7.662843 2.654272 2.611738 4.121906 2.172201 1.083317 3.417936 2.146893 3.880628 3.402971 6.110890 5.971385 4.182674 8.104532 8.641433 8.923476 8.066251 6.762820 8.166857 2.953937 2.257100 4.717626 4.546734 4.564322 0.000000 9.014341 7.876556 12.483400 11.650400 4.644069 2.521949 9.050662 5.961347 8.461193 10.550551 10.220098 7.051097 7.909945 11.591569 11.240446 11.541111 4.742729 3.942976 4.633179 2.145825 3.400187 1.085282 3.870075 2.164132 3.413929 8.957801 10.059932 6.856231 11.339528 11.882133 12.508109 11.666751 10.653777 12.104156 6.262701 4.399350 4.605574 5.693935 4.514544 4.305945 0.000000 7.844281 4.824601 9.555019 9.132757 5.267514 4.595438 6.956113 5.185842 7.211435 8.636436 7.778751 5.806817 5.592583 9.971107 9.071317 8.862871 4.948931 4.933727 6.437919 3.394779 2.145866 3.871022 1.086100 3.397079 2.154139 8.068629 7.216581 5.976270 9.926272 10.588792 10.572024 9.837749 8.306592 9.608813 5.243432 4.569757 6.960190 6.963368 6.730078 2.451482 4.956071 0.000000 10.489412 8.396333 13.254855 12.474225 6.211700 4.485298 10.065781 7.360840 9.805430 11.778459 11.177387 8.283740 8.764558 12.942167 12.395250 12.377241 6.340230 5.776839 6.807641 3.400785 3.883674 2.144069 3.396573 1.086104 2.159990 10.407924 10.853596 8.088797 12.720285 13.383152 13.746091 12.972017 11.708748 13.132508 7.633826 5.952785 6.916050 7.791039 6.730137 4.966725 2.487835 4.300265 0.000000 10.013502 7.149740 11.974907 11.378281 6.467006 5.257106 9.198425 7.068539 9.298271 10.974065 10.148395 7.792083 7.823934 12.252340 11.473638 11.219564 6.428668 6.156809 7.517959 3.889007 3.414288 3.406782 2.156646 2.161967 1.085304 10.044359 9.655781 7.739254 12.119813 12.833332 12.910395 12.192716 10.717097 12.057187 7.245823 6.025471 7.852663 8.301771 7.611960 4.295269 4.314224 2.487667 2.494630 0.000000 0.4575776 0.0909885 0.0826992 1 -1543.24133396 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.63D-14 1.00D-09 XBig12= 2.26D+02 5.62D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.63D-14 1.00D-09 XBig12= 4.18D+01 1.11D+00. 132 vectors produced by pass 2 Test12= 3.63D-14 1.00D-09 XBig12= 3.82D-01 6.19D-02. 132 vectors produced by pass 3 Test12= 3.63D-14 1.00D-09 XBig12= 1.57D-03 2.94D-03. 132 vectors produced by pass 4 Test12= 3.63D-14 1.00D-09 XBig12= 3.43D-06 1.40D-04. 102 vectors produced by pass 5 Test12= 3.63D-14 1.00D-09 XBig12= 4.35D-09 5.88D-06. 28 vectors produced by pass 6 Test12= 3.63D-14 1.00D-09 XBig12= 4.61D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 3.63D-14 1.00D-09 XBig12= 4.49D-15 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 793 with 135 vectors. Isotropic polarizability for W= 0.000000 282.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT12839.400S 2025-11-27T12:10:45.000 -19.05777 -14.37955 -14.36232 -10.30133 -10.29514 -10.26215 -10.25709 -10.25253 -10.24689 -10.24570 -10.23582 -10.21456 -10.19348 -10.19296 -10.19100 -10.18907 -10.18804 -10.18533 -10.17552 -10.17425 -7.93557 -5.90024 -5.89738 -5.89046 -1.07507 -1.05314 -1.04311 -0.99365 -0.97593 -0.93563 -0.90504 -0.85300 -0.82573 -0.79591 -0.77076 -0.74809 -0.73112 -0.72407 -0.68792 -0.68616 -0.65040 -0.62592 -0.60938 -0.60607 -0.59093 -0.56371 -0.54866 -0.53591 -0.52172 -0.49762 -0.49335 -0.49132 -0.47879 -0.47391 -0.47032 -0.45009 -0.44478 -0.43797 -0.43442 -0.43191 -0.42143 -0.41751 -0.41215 -0.40346 -0.40122 -0.39804 -0.39211 -0.38358 -0.37919 -0.37699 -0.37527 -0.36383 -0.36261 -0.35979 -0.35576 -0.35193 -0.34047 -0.33125 -0.32785 -0.32670 -0.31560 -0.29144 -0.26839 -0.26015 -0.25518 -0.25443 -0.23465 -0.22505 -0.21989 -0.20507 -0.20163 -0.00847 -0.00042 0.00687 0.00862 0.01351 0.05813 0.07850 0.08525 0.09594 0.10264 0.11657 0.12496 0.13065 0.13573 0.13966 0.14716 0.15250 0.15873 0.16126 0.16459 0.16551 0.17026 0.17799 0.17898 0.18276 0.19118 0.19244 0.19696 0.20193 0.20538 0.21575 0.22138 0.22507 0.23259 0.24584 0.25811 0.26180 0.26829 0.28578 0.29772 0.30148 0.30319 0.31742 0.33926 0.34118 0.35145 0.35483 0.36716 0.38709 0.39476 0.40627 0.42189 0.42769 0.45744 0.46517 0.48168 0.49132 0.50139 0.51104 0.52023 0.52990 0.53207 0.53692 0.54650 0.54828 0.55414 0.55511 0.56329 0.56938 0.57226 0.58600 0.58698 0.59151 0.59516 0.60378 0.61072 0.61441 0.61645 0.62702 0.62833 0.63691 0.64957 0.65394 0.66543 0.67072 0.68033 0.68234 0.68981 0.69411 0.70278 0.71893 0.72290 0.73227 0.74441 0.75157 0.75437 0.76842 0.77765 0.78141 0.78591 0.80915 0.81125 0.82318 0.82544 0.83524 0.84055 0.84620 0.84908 0.85095 0.86114 0.86330 0.86686 0.87076 0.88128 0.88505 0.88769 0.88920 0.89287 0.90004 0.90590 0.91154 0.91945 0.92937 0.93529 0.93940 0.94749 0.94881 0.95135 0.96503 0.96761 0.97804 0.98693 0.99401 1.00519 1.01301 1.01889 1.03604 1.04262 1.05713 1.05957 1.06488 1.08170 1.08639 1.10380 1.10709 1.11229 1.12609 1.12996 1.15253 1.15633 1.15925 1.17889 1.18788 1.19556 1.21803 1.23614 1.24382 1.26955 1.28056 1.29336 1.29888 1.30784 1.33256 1.34182 1.35588 1.37924 1.38887 1.39106 1.40309 1.41771 1.42405 1.42729 1.44035 1.46062 1.47383 1.48677 1.49182 1.51399 1.52936 1.54255 1.55104 1.56835 1.58179 1.59206 1.60080 1.63911 1.65206 1.66591 1.68613 1.70825 1.71249 1.73293 1.73789 1.76099 1.76453 1.76727 1.77749 1.78316 1.79876 1.80501 1.81304 1.82333 1.83476 1.84100 1.84631 1.85372 1.85883 1.86350 1.87424 1.87651 1.88859 1.89210 1.89640 1.90871 1.91161 1.92206 1.92749 1.92902 1.93374 1.94670 1.95042 1.96233 1.97152 1.97530 1.97733 1.98481 1.99126 2.00279 2.00676 2.01875 2.02038 2.02544 2.03852 2.04111 2.04592 2.05862 2.06881 2.07396 2.07905 2.08856 2.09685 2.11112 2.11680 2.12066 2.13817 2.14224 2.15821 2.16108 2.18220 2.19579 2.20964 2.22052 2.23332 2.24297 2.25919 2.27436 2.28420 2.30106 2.30746 2.32144 2.32878 2.34036 2.34594 2.35788 2.37408 2.37712 2.38727 2.39122 2.41347 2.42330 2.43738 2.44973 2.46302 2.46869 2.47225 2.48081 2.49040 2.49673 2.50379 2.52105 2.53500 2.54954 2.55384 2.56579 2.57004 2.57698 2.59222 2.59821 2.60133 2.61277 2.62696 2.64490 2.64974 2.66303 2.67334 2.68699 2.69029 2.69643 2.71647 2.72053 2.72593 2.73216 2.75321 2.75895 2.76330 2.77161 2.78370 2.78887 2.79572 2.81698 2.84821 2.85075 2.87217 2.87970 2.88871 2.89879 2.90484 2.91029 2.92055 2.92263 2.94879 2.96545 2.99849 3.01313 3.04771 3.05410 3.07198 3.08422 3.10189 3.14063 3.15086 3.19701 3.19830 3.21282 3.21302 3.24124 3.25339 3.25647 3.32087 3.34383 3.39345 3.41996 3.42583 3.43189 3.43703 3.44299 3.45692 3.48428 3.48968 3.49517 3.51278 3.53786 3.89698 3.91584 3.97287 4.06676 4.11584 4.13878 4.15324 4.16998 4.21997 4.23574 4.27719 4.32995 4.38553 4.41489 4.43980 4.45750 4.48376 4.51610 4.53953 4.57740 4.61722 4.68088 4.71815 4.78785 4.85121 4.88913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.021423 -0.524160 -0.653288 -0.646505 -0.551804 -0.539714 -0.422050 -0.509120 -0.065606 -0.129712 0.017101 -0.042139 0.569145 -0.300005 -0.315035 0.530561 0.580692 0.088978 -0.329134 0.343599 -0.137951 -0.138117 -0.114787 -0.103811 -0.106398 0.157127 0.110281 0.168827 0.112924 0.111418 0.124243 0.110766 0.113448 0.131492 0.299138 0.124913 0.131534 0.130775 0.134483 0.105051 0.102593 0.106023 0.104273 0.098530 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 S O O O O O N N C C C C C C C C C C C C C C C C C 0.021423 -0.524160 -0.653288 -0.646505 -0.551804 -0.539714 -0.422050 -0.209982 0.091521 -0.129712 0.127382 0.126687 0.569145 0.048580 0.040672 0.530561 0.580692 0.213890 0.067658 0.343599 -0.032900 -0.035524 -0.008764 0.000462 -0.007868 -1.00000 337.573 -18.756 272.639 33.535 31.964 237.958 364.183 -23.770 335.050 37.828 26.849 285.569 -4.6465 -3.3753 -0.0013 -0.0011 -0.0007 7.0653 9.9328 21.5156 29.3672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4031 21.1742 29.3172 42.2819 44.2637 54.7438 59.8859 71.1669 115.2522 120.5258 138.5629 141.8278 172.0303 203.7043 223.0736 234.4248 237.9210 242.9114 272.2950 275.6418 284.2797 301.5755 310.3646 324.2445 353.6307 362.3596 377.5629 387.1828 423.9259 457.8145 498.1257 513.0811 518.3981 523.0859 548.6335 572.2129 606.3423 618.8213 628.4098 665.0057 689.5279 702.9047 706.2834 733.9081 753.3421 767.1112 780.2795 808.2535 814.6268 836.4602 851.6388 872.3328 900.3772 903.7417 928.2070 957.4943 962.3623 964.2223 970.9242 992.7767 995.6765 1009.9414 1027.9633 1036.9550 1051.1647 1062.4964 1099.8746 1110.1189 1114.2679 1146.7684 1149.9901 1178.2345 1186.1513 1187.2312 1196.9713 1200.4382 1227.0717 1230.9008 1238.3121 1268.9386 1276.1025 1282.9582 1334.3484 1342.2309 1347.5968 1350.7606 1356.2416 1369.0620 1382.8777 1401.3548 1402.1300 1418.1385 1423.0105 1483.5671 1490.0806 1496.5115 1500.3747 1502.4693 1504.9809 1516.5903 1534.9831 1551.9133 1638.6873 1654.3378 1722.6084 1764.1172 1836.6799 3036.9314 3046.6770 3053.9746 3060.9541 3062.9942 3111.2450 3123.3153 3130.0516 3134.2486 3134.5237 3136.4598 3145.5018 3147.6638 3185.2653 3191.8826 3205.0864 3212.2961 3224.3299 3613.5354 5.6935 6.1169 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