Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 28-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 (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 342.24299999999977 -1 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;4;5;6;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.557,-2.667,-.335;-5.887,-1.774,.456;-6.33,.319,-.352;-2.241,1.141,.289;4.492,-.313,1.318;6.542,.211,.246;-1.918,2.569,.524;-1.625,3.482,-.618;-2.893,3.639,.168;-1.272,.112,.119;-3.585,.828,.239;-1.7,-1.216,-.1;.11,.358,.158;-4.096,-.393,.038;-3.153,-1.525,-.149;1.03,-.68,-.014;-.776,-2.255,-.272;.701,1.718,.382;.588,-1.982,-.229;2.462,-.443,.023;-5.552,-.544,.014;3.161,-.134,-1.133;3.16,-.522,1.213;4.532,.087,-1.066;5.145,-.013,.173;5.286,.42,-2.308;7.374,-.424,1.216;-1.501,2.736,1.511;-1.703,3.094,-1.626;-.871,4.248,-.489;-2.966,4.494,.831;-3.798,3.467,-.401;-4.265,1.647,.438;-1.102,-3.278,-.44;.377,2.142,1.332;1.788,1.753,.481;.51,2.361,-.477;1.293,-2.8,-.364;2.641,-.063,-2.086;2.668,-.759,2.151;4.652,.347,-3.199;5.669,1.445,-2.261;6.121,-.274,-2.454;6.949,.894,-.382;7.293,-1.513,1.153;7.114,-.107,2.231;8.421,-.156,1.042; g16 /usr/local/g16/l1.exe "/home/sgervasoni/ozenoxacin_-1/geom/Gau-361099.inp" -scrdir="/home/sgervasoni/ozenoxacin_-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 R47 R48 R49 R50 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 19 20 20 22 22 23 24 24 26 26 26 27 27 27 15 21 21 7 10 11 23 25 25 27 44 8 9 28 9 29 30 31 32 12 13 14 33 15 17 16 18 15 21 19 20 19 34 35 36 37 38 22 23 24 39 40 25 26 41 42 43 45 46 47 1.2256 1.3493 1.2182 1.4828 1.4236 1.3809 1.3524 1.3518 1.4167 1.427 1.0132 1.4912 1.4907 1.0844 1.5001 1.0829 1.0825 1.0844 1.0828 1.4123 1.4043 1.3388 1.0829 1.4863 1.401 1.3977 1.4997 1.4851 1.464 1.3917 1.452 1.3917 1.0868 1.0896 1.0921 1.0899 1.0883 1.3858 1.3819 1.3903 1.088 1.0854 1.386 1.4906 1.096 1.0952 1.0955 1.0938 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 7 7 10 23 25 25 27 4 4 4 8 9 7 7 9 9 29 7 7 8 8 31 4 4 12 4 4 14 10 10 15 10 10 16 11 11 15 1 1 12 13 13 19 12 12 19 13 13 13 35 35 36 16 16 17 16 16 22 2 2 3 20 20 24 5 5 20 22 22 25 5 5 6 24 24 24 41 41 42 6 6 6 45 45 46 4 4 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 11 11 25 27 44 44 8 9 28 28 28 29 30 29 30 30 31 32 31 32 32 12 13 13 14 33 33 15 17 17 16 18 18 15 21 21 12 14 14 19 20 20 19 34 34 35 36 37 36 37 37 17 38 38 22 23 23 3 14 14 24 39 39 20 40 40 25 26 26 6 24 24 41 42 43 42 43 43 45 46 47 46 47 47 124.5234 115.8515 119.6251 116.3789 122.6556 118.0838 119.1496 120.7349 120.7252 112.1058 121.8164 110.9975 118.6423 118.6092 117.6674 116.888 114.495 117.6424 123.9275 117.3727 114.49 112.9717 119.4646 122.6787 117.8567 125.7082 115.6629 118.5323 119.7916 121.0967 119.1117 120.95 123.4251 115.6249 118.145 118.4328 123.4222 121.3987 121.3357 117.2656 120.3158 121.6575 118.0267 119.8094 121.2808 118.9098 111.4648 115.7765 110.3797 101.7982 113.9219 103.1194 119.9714 121.1058 118.9227 120.838 120.7163 118.4456 125.8499 109.608 124.5422 119.5144 120.2762 120.2093 123.7472 114.4003 121.8524 117.889 119.6143 122.4967 117.8896 124.0249 118.0855 111.7085 110.4997 110.7971 107.4286 106.8803 109.3931 111.1431 111.2802 109.917 108.9124 107.7831 107.6773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 7 7 11 11 7 7 10 10 25 25 23 23 27 27 44 44 25 25 25 44 44 44 4 4 28 28 4 4 28 28 29 29 30 30 4 4 13 13 4 4 12 12 4 4 33 33 10 10 17 17 10 10 15 15 10 10 18 18 10 10 10 16 16 16 11 11 21 21 11 11 15 15 13 13 20 20 13 13 19 19 12 12 34 34 16 16 23 23 16 16 22 22 20 20 39 39 22 22 26 26 22 22 22 25 25 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 10 10 10 10 11 11 11 11 23 23 25 25 25 25 25 25 27 27 27 27 27 27 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 15 15 15 15 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 8 9 28 8 9 28 12 13 12 13 14 33 14 33 20 40 6 24 5 24 5 24 45 46 47 45 46 47 29 30 29 30 31 32 31 32 31 32 31 32 15 17 15 17 16 18 16 18 15 21 15 21 1 14 1 14 19 34 19 34 19 20 19 20 35 36 37 35 36 37 1 12 1 12 2 3 2 3 17 38 17 38 22 23 22 23 16 38 16 38 24 39 24 39 5 40 5 40 25 26 25 26 5 6 5 6 41 42 43 41 42 43 84.1414 155.7818 -70.4831 -95.8954 -24.2549 109.4801 -179.9758 -0.036 0.0623 -179.998 179.9821 -3.6625 -0.0527 176.3027 -0.0551 -179.9173 -179.9409 -0.0194 29.8736 -150.0527 -146.2594 33.8143 56.9693 -64.6028 176.2058 -126.9371 111.4907 -7.7007 3.129 -143.5937 155.2727 8.5501 142.5434 -9.4947 8.3545 -143.6836 -143.6268 -7.6736 -1.3726 134.5806 -0.0717 179.983 179.9856 0.0403 -179.973 0.0551 -0.0324 179.9958 0.0488 -179.9607 -176.2118 3.7787 -179.8771 0.0672 0.0693 -179.9865 -0.0633 179.9571 179.991 0.0115 0.0477 179.9788 -179.9784 -0.0472 58.8461 174.559 -68.8069 -121.1272 -5.4143 111.2199 179.8904 -0.0539 -0.0995 179.9562 -149.974 30.0178 30.0159 -149.9923 -0.0697 -179.9675 179.9966 0.0989 -90.0032 90.0697 89.9295 -89.9976 0.0772 179.9772 -179.9428 -0.0428 -179.9675 0.14 -0.0387 -179.9313 -179.9868 -0.1345 0.0843 179.9366 -0.0285 -179.9783 179.8641 -0.0857 0.0602 179.9816 -179.9915 -0.0702 -6.1999 113.3397 -125.2471 173.8527 -66.6077 54.8055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 47 1.00e+00 60 F Berny optimization. local minimum Step number 43 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00159 0.00289 0.00361 0.00560 0.00779 0.00910 0.01229 0.01354 0.01366 0.01601 0.01649 0.01678 0.01762 0.01928 0.02035 0.02107 0.02116 0.02161 0.02181 0.02210 0.02238 0.02247 0.02290 0.02318 0.02374 0.02417 0.02545 0.02617 0.02909 0.03140 0.03227 0.03375 0.03498 0.03802 0.04206 0.04710 0.06872 0.07165 0.07250 0.07397 0.07460 0.07835 0.10124 0.10577 0.10955 0.12242 0.14405 0.15080 0.15191 0.15511 0.15851 0.15917 0.15969 0.15987 0.15994 0.16000 0.16002 0.16014 0.16028 0.16037 0.16087 0.16174 0.16243 0.17575 0.22084 0.22436 0.23030 0.23260 0.23427 0.23603 0.24012 0.24419 0.24701 0.24792 0.24903 0.24960 0.25014 0.25095 0.25431 0.25859 0.27105 0.28697 0.29447 0.30413 0.31227 0.32716 0.32810 0.33157 0.33510 0.34031 0.34134 0.34185 0.34217 0.34259 0.34278 0.34360 0.34516 0.34732 0.34848 0.34997 0.35122 0.35203 0.35350 0.35451 0.35500 0.35596 0.35644 0.35693 0.35827 0.36082 0.37061 0.38514 0.40530 0.41152 0.41920 0.42415 0.42461 0.44263 0.44570 0.45316 0.45433 0.46169 0.46478 0.47233 0.48118 0.48626 0.52494 0.53526 0.55438 0.55725 0.59345 0.75280 0.90467 0.93915 -2.20743120e-12 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 R47 R48 R49 R50 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 A84 A85 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 2.35054 2.37431 2.39015 2.75871 2.65943 2.58833 2.53243 2.53907 2.59219 2.74555 1.90455 2.84658 2.85252 2.05002 2.84476 2.05040 2.05078 2.05060 2.05004 2.67702 2.69531 2.58177 2.04675 2.81916 2.65193 2.66408 2.86714 2.75055 2.91360 2.66982 2.80986 2.60439 2.04919 2.06479 2.06146 2.06537 2.05127 2.66772 2.63795 2.61482 2.05374 2.05815 2.69750 2.84677 2.06447 2.07526 2.07324 2.06497 2.07520 2.06237 2.15109 2.03468 2.07917 2.06431 2.13250 2.03845 2.03237 2.08306 2.06781 2.00293 2.04575 2.02984 2.04507 2.05128 2.04783 2.07950 2.00298 2.04195 2.05999 2.07646 2.05098 2.00105 2.03965 2.13967 2.10295 2.21215 2.01481 2.05590 2.14763 2.07480 2.06001 2.06352 2.12168 2.08902 2.05298 2.03512 2.19404 2.08905 2.19219 2.00194 2.09601 2.13434 2.05255 2.10973 2.04804 2.12533 1.92693 1.91351 1.99436 1.87317 1.87723 1.87409 2.10602 2.07692 2.10002 2.14399 2.11640 2.02181 2.21773 2.04873 2.01614 2.12344 2.08549 2.07403 2.17650 2.01841 2.08808 2.04041 2.13085 2.11184 2.04503 2.13979 2.09801 1.93519 1.95226 1.94675 1.87525 1.88329 1.86750 1.92764 1.96613 1.89133 1.87975 1.89813 1.89975 0.93205 2.14553 -1.63071 -2.00326 -0.78978 1.71717 -2.70492 0.48253 0.22541 -2.87033 2.84332 -0.26976 -0.10091 3.06921 -0.01583 -3.13642 -3.10593 0.00697 -0.16306 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.35054 2.37431 2.39015 2.75871 2.65943 2.58833 2.53243 2.53907 2.59219 2.74555 1.90455 2.84658 2.85252 2.05002 2.84476 2.05040 2.05078 2.05060 2.05004 2.67702 2.69531 2.58177 2.04675 2.81916 2.65193 2.66408 2.86714 2.75055 2.91360 2.66982 2.80986 2.60439 2.04919 2.06479 2.06146 2.06537 2.05127 2.66772 2.63795 2.61482 2.05374 2.05815 2.69750 2.84677 2.06447 2.07526 2.07324 2.06497 2.07520 2.06237 2.15109 2.03468 2.07917 2.06431 2.13250 2.03845 2.03237 2.08306 2.06781 2.00293 2.04575 2.02984 2.04507 2.05128 2.04783 2.07950 2.00298 2.04195 2.05999 2.07646 2.05098 2.00105 2.03965 2.13967 2.10295 2.21215 2.01481 2.05590 2.14763 2.07480 2.06001 2.06352 2.12168 2.08902 2.05298 2.03512 2.19404 2.08905 2.19219 2.00194 2.09601 2.13434 2.05255 2.10973 2.04804 2.12533 1.92693 1.91351 1.99436 1.87317 1.87723 1.87409 2.10602 2.07692 2.10002 2.14399 2.11640 2.02181 2.21773 2.04874 2.01614 2.12344 2.08549 2.07403 2.17650 2.01841 2.08808 2.04041 2.13085 2.11184 2.04503 2.13979 2.09801 1.93519 1.95226 1.94675 1.87525 1.88329 1.86750 1.92764 1.96613 1.89133 1.87975 1.89813 1.89975 0.93206 2.14554 -1.63071 -2.00326 -0.78978 1.71717 -2.70491 0.48253 0.22542 -2.87033 2.84331 -0.26976 -0.10091 3.06920 -0.01584 -3.13642 -3.10593 0.00697 -0.16306 3.00651 -2.87074 0.29883 1.04270 -1.06003 3.12022 -2.53140 1.64906 -0.45388 0.00599 -2.48961 2.55490 0.05930 2.46542 -0.03517 -0.03196 -2.53256 -2.55804 -0.01536 -0.01158 2.53110 -0.13487 3.04908 2.96189 -0.13734 -3.01066 0.27494 0.17840 -2.81919 -0.12825 3.05956 2.98423 -0.11114 3.05796 -0.07996 -0.12566 3.01961 0.00813 -3.11984 -3.09325 0.06198 -0.09292 3.07470 2.90745 -0.20812 0.59948 2.65963 -1.51907 -2.39606 -0.33590 1.76858 -2.93251 0.20515 0.15818 -2.98734 -2.83500 0.27251 0.35703 -2.81865 -0.03333 3.13093 3.08344 -0.03549 -0.90135 2.28983 2.26565 -0.82635 0.07729 -3.08727 -3.07854 0.04008 -3.09630 0.02246 -0.00180 3.11696 3.10853 -0.05485 0.01322 3.13303 -0.00576 3.12200 -3.12467 0.00309 0.00337 3.11542 -3.12455 -0.01250 -0.02957 2.06331 -2.12895 3.09763 -1.09268 0.99825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000117 0.000022 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.197540e-11 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 R47 R48 R49 R50 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 19 20 20 22 22 23 24 24 26 26 26 27 27 27 15 21 21 7 10 11 23 25 25 27 44 8 9 28 9 29 30 31 32 12 13 14 33 15 17 16 18 15 21 19 20 19 34 35 36 37 38 22 23 24 39 40 25 26 41 42 43 45 46 47 1.2439 1.2564 1.2648 1.4598 1.4073 1.3697 1.3401 1.3436 1.3717 1.4529 1.0078 1.5063 1.5095 1.0848 1.5054 1.085 1.0852 1.0851 1.0848 1.4166 1.4263 1.3662 1.0831 1.4918 1.4033 1.4098 1.5172 1.4555 1.5418 1.4128 1.4869 1.3782 1.0844 1.0926 1.0909 1.0929 1.0855 1.4117 1.3959 1.3837 1.0868 1.0891 1.4275 1.5064 1.0925 1.0982 1.0971 1.0927 1.0981 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 7 7 10 23 25 25 27 4 4 4 8 9 7 7 9 9 29 7 7 8 8 31 4 4 12 4 4 14 10 10 15 10 10 16 11 11 15 1 1 12 13 13 19 12 12 19 13 13 13 35 35 36 16 16 17 16 16 22 2 2 3 20 20 24 5 5 20 22 22 25 5 5 6 24 24 24 41 41 42 6 6 6 45 45 46 4 4 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 11 11 25 27 44 44 8 9 28 28 28 29 30 29 30 30 31 32 31 32 32 12 13 13 14 33 33 15 17 17 16 18 18 15 21 21 12 14 14 19 20 20 19 34 34 35 36 37 36 37 37 17 38 38 22 23 23 3 14 14 24 39 39 20 40 40 25 26 26 6 24 24 41 42 43 42 43 43 45 46 47 46 47 47 123.2483 116.5787 119.1276 118.2762 122.1834 116.7944 116.4461 119.3503 118.4766 114.7594 117.213 116.3014 117.1736 117.5297 117.3323 119.1468 114.762 116.9952 118.029 118.9726 117.5126 114.6518 116.8633 122.5942 120.4899 126.7466 115.4399 117.7944 123.0501 118.8775 118.0297 118.2311 121.5631 119.692 117.6272 116.6038 125.7093 119.6938 125.6031 114.7027 120.0924 122.2889 117.6027 120.8787 117.3439 121.7726 110.4049 109.6358 114.2687 107.3246 107.5572 107.3776 120.6661 118.9989 120.3222 122.8416 121.2608 115.8414 127.0665 117.3838 115.5162 121.6643 119.4897 118.8334 124.7045 115.6466 119.6381 116.9069 122.0888 120.9996 117.1717 122.601 120.2068 110.8784 111.8564 111.5403 107.4442 107.9048 106.9999 110.4455 112.6507 108.3652 107.702 108.7551 108.8478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 7 7 11 11 7 7 10 10 25 25 23 23 27 27 44 44 25 25 25 44 44 44 4 4 28 28 4 4 28 28 29 29 30 30 4 4 13 13 4 4 12 12 4 4 33 33 10 10 17 17 10 10 15 15 10 10 18 18 10 10 10 16 16 16 11 11 21 21 11 11 15 15 13 13 20 20 13 13 19 19 12 12 34 34 16 16 23 23 16 16 22 22 20 20 39 39 22 22 26 26 22 22 22 25 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 10 10 10 10 11 11 11 11 23 23 25 25 25 25 25 25 27 27 27 27 27 27 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 15 15 15 15 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 8 9 28 8 9 28 12 13 12 13 14 33 14 33 20 40 6 24 5 24 5 24 45 46 47 45 46 47 29 30 29 30 31 32 31 32 31 32 31 32 15 17 15 17 16 18 16 18 15 21 15 21 1 14 1 14 19 34 19 34 19 20 19 20 35 36 37 35 36 37 1 12 1 12 2 3 2 3 17 38 17 38 22 23 22 23 16 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177.481 -62.6057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 342.24299999999977 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2.14929 2.15831 2.16314 2.16714 2.17865 2.19354 2.20343 2.22541 2.23412 2.23801 2.24430 2.25376 2.26468 2.27389 2.28066 2.28997 2.29282 2.30495 2.31697 2.32245 2.33340 2.34209 2.34608 2.34928 2.37328 2.39030 2.39553 2.41622 2.42214 2.42833 2.43603 2.44003 2.44396 2.45060 2.47122 2.47736 2.48020 2.49123 2.49806 2.51554 2.52281 2.53798 2.54375 2.55042 2.55935 2.56358 2.57336 2.58084 2.59800 2.60603 2.61012 2.62078 2.62600 2.64484 2.65430 2.66081 2.67282 2.67815 2.68546 2.69882 2.70987 2.71199 2.72320 2.72581 2.74242 2.74486 2.76995 2.77895 2.78026 2.79127 2.79736 2.79966 2.81391 2.81938 2.83627 2.84062 2.84980 2.86395 2.86757 2.87181 2.90119 2.91044 2.92284 2.94485 2.95101 2.96930 2.98877 3.01179 3.02437 3.03184 3.05701 3.06536 3.08760 3.12655 3.14527 3.18458 3.19104 3.20129 3.20634 3.21887 3.24142 3.24729 3.27886 3.30649 3.33595 3.34841 3.36393 3.38812 3.39193 3.40662 3.42427 3.45092 3.46635 3.47189 3.48249 3.50074 3.56006 3.58036 3.61035 3.66271 3.75766 3.90873 4.00948 4.12239 4.13521 4.13929 4.14685 4.17836 4.21416 4.22169 4.23519 4.31468 4.32819 4.37587 4.39712 4.39826 4.42180 4.43372 4.48012 4.51733 4.54001 4.55698 4.58368 4.62834 4.64586 4.73515 4.79605 4.89752 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 45 46 47 O O O N N N C C C C 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 H -0.595455 -0.652606 -0.668913 -0.550883 -0.565585 -0.570376 0.028782 -0.223610 -0.243113 0.231780 0.100630 0.011325 0.082792 -0.088837 0.343266 0.004476 -0.145102 -0.382185 -0.122028 -0.004730 0.467968 -0.127269 0.052083 0.095932 0.463052 -0.408888 -0.155931 0.139877 0.137758 0.132835 0.134079 0.137793 0.131678 0.097253 0.122357 0.120586 0.132802 0.095646 0.104489 0.099758 0.126356 0.131115 0.131611 0.282177 0.128341 0.115537 0.121376 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 34.1087 12.7463 -6.5020 36.9885 -316.4458 -165.3777 -162.3718 -24.6437 26.9259 2.0956 -101.7140 49.3540 52.3600 -24.6437 26.9259 2.0956 1401.3357 57.1095 -39.9406 70.4311 220.9727 -233.0588 16.9997 3.6530 -27.4356 -31.5507 -19509.1159 -2514.9467 -774.6512 -259.9907 1533.9887 -133.9146 296.6705 342.1275 303.1846 -3327.5165 -2814.4452 -570.8684 197.2724 154.7334 28.2840 0 -1202.3732813 5.712E-9 1.13E-6 -75.6218909,36.6935201,38.9283708,-18.3219532,20.018732,1.5580296 C01 [X(C21H20N3O3)] 13.5867658 5.1309567 -2.4208803 -0.000000606 0.000000871 -0.000001263 -0.000000206 0.000000652 -0.000000141 0.000000204 0.000000791 0.000001570 0.000000351 0.000000456 0.000001064 -0.000000305 -0.000001406 -0.000001795 -0.000000067 -0.000001281 -0.000001463 0.000000427 0.000000575 0.000002119 0.000000260 0.000001465 0.000002095 0.000000376 0.000001610 0.000002643 -0.000000038 0.000000335 0.000000283 0.000000297 0.000000572 0.000001155 -0.000000276 0.000000485 -0.000000556 0.000000018 -0.000000095 0.000000150 -0.000000114 0.000000518 0.000000413 -0.000000380 0.000000748 -0.000000544 -0.000000254 -0.000000131 -0.000000746 -0.000000522 0.000000387 -0.000001489 0.000000471 -0.000000562 0.000000957 -0.000000537 0.000000147 -0.000001567 -0.000000106 -0.000000432 -0.000000926 0.000000001 0.000000645 0.000000606 -0.000000055 -0.000000020 -0.000000371 -0.000000142 -0.000001069 -0.000001593 -0.000000110 -0.000000296 -0.000000541 -0.000000200 -0.000000953 -0.000001366 -0.000000038 0.000000109 0.000000066 -0.000000115 -0.000002086 -0.000002274 0.000000747 0.000000050 0.000002400 -0.000000051 0.000001878 0.000001485 0.000000413 0.000001388 0.000002516 0.000000629 0.000001526 0.000003382 0.000000175 0.000002019 0.000002356 0.000000363 0.000000658 0.000001871 -0.000000802 0.000000536 -0.000002058 0.000000679 -0.000000968 0.000001360 0.000000514 -0.000001075 0.000000672 0.000000475 -0.000000064 0.000001484 -0.000000762 0.000000142 -0.000002237 -0.000000042 0.000000494 0.000000226 -0.000000234 -0.000001387 -0.000002091 0.000000003 0.000000674 0.000000598 0.000000242 -0.000000433 0.000000409 -0.000000261 0.000000475 -0.000000414 -0.000000002 -0.000001132 -0.000001084 -0.000000397 -0.000001917 -0.000002944 0.000000114 -0.000002742 -0.000002084 -0.000000137 -0.000002158 -0.000002331 342.24299999999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;4;5;6;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5966,-2.6388,.0123;-6.001,-1.5687,1.3338;-6.2374,.6244,.8559;-2.2466,1.2306,.2669;4.6491,-1.2282,.7562;6.6116,-.2525,.0033;-1.9757,2.6067,-.1382;-1.4224,2.8763,-1.5131;-2.8512,3.2306,-1.1979;-1.2885,.2023,.195;-3.5575,.9056,.495;-1.7782,-1.1223,.0838;.1132,.4505,.2853;-4.0886,-.3514,.5599;-3.2239,-1.4685,.2092;.9971,-.6205,.0421;-.8632,-2.1697,-.1039;.6544,1.7673,.8098;.491,-1.9224,-.1702;2.4735,-.4448,.0297;-5.5793,-.4523,.9407;3.1202,.5449,-.7418;3.3109,-1.3006,.7473;4.4993,.6531,-.7761;5.2401,-.2789,.0114;5.2001,1.6895,-1.6152;7.4065,-1.0656,.9077;-1.6517,3.261,.6641;-1.2519,2.0187,-2.1555;-.6903,3.6712,-1.6121;-3.117,4.2743,-1.0654;-3.629,2.6184,-1.6419;-4.232,1.7454,.6087;-1.2665,-3.171,-.2065;.0039,2.161,1.5945;1.6385,1.6087,1.2528;.7604,2.5444,.0486;1.187,-2.7321,-.3659;2.5258,1.2285,-1.3421;2.8769,-2.082,1.3696;4.4795,2.284,-2.1817;5.7885,2.3836,-1.0004;5.8926,1.228,-2.33;7.0478,.5853,-.348;7.1926,-2.1263,.7554;7.2142,-.8344,1.9639;8.4616,-.8861,.694; 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 0 0 0 342.24299999999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;4;5;6;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5966,-2.6388,.0123;-6.001,-1.5687,1.3338;-6.2374,.6244,.8559;-2.2466,1.2306,.2669;4.6491,-1.2282,.7562;6.6116,-.2525,.0033;-1.9757,2.6067,-.1382;-1.4224,2.8763,-1.5131;-2.8512,3.2306,-1.1979;-1.2885,.2023,.195;-3.5575,.9056,.495;-1.7782,-1.1223,.0838;.1132,.4505,.2853;-4.0886,-.3514,.5599;-3.2239,-1.4685,.2092;.9971,-.6205,.0421;-.8632,-2.1697,-.1039;.6544,1.7673,.8098;.491,-1.9224,-.1702;2.4735,-.4448,.0297;-5.5793,-.4523,.9407;3.1202,.5449,-.7418;3.3109,-1.3006,.7473;4.4993,.6531,-.7761;5.2401,-.2789,.0114;5.2001,1.6895,-1.6152;7.4065,-1.0656,.9077;-1.6517,3.261,.6641;-1.2519,2.0187,-2.1555;-.6903,3.6712,-1.6121;-3.117,4.2743,-1.0654;-3.629,2.6184,-1.6419;-4.232,1.7454,.6087;-1.2665,-3.171,-.2065;.0039,2.161,1.5945;1.6385,1.6087,1.2528;.7604,2.5444,.0486;1.187,-2.7321,-.3659;2.5258,1.2285,-1.3421;2.8769,-2.082,1.3696;4.4795,2.284,-2.1817;5.7885,2.3836,-1.0004;5.8926,1.228,-2.33;7.0478,.5853,-.348;7.1926,-2.1263,.7554;7.2142,-.8344,1.9639;8.4616,-.8861,.694; 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 R47 R48 R49 R50 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 19 20 20 22 22 23 24 24 26 26 26 27 27 27 15 21 21 7 10 11 23 25 25 27 44 8 9 28 9 29 30 31 32 12 13 14 33 15 17 16 18 15 21 19 20 19 34 35 36 37 38 22 23 24 39 40 25 26 41 42 43 45 46 47 1.2439 1.2564 1.2648 1.4598 1.4073 1.3697 1.3401 1.3436 1.3717 1.4529 1.0078 1.5063 1.5095 1.0848 1.5054 1.085 1.0852 1.0851 1.0848 1.4166 1.4263 1.3662 1.0831 1.4918 1.4033 1.4098 1.5172 1.4555 1.5418 1.4128 1.4869 1.3782 1.0844 1.0926 1.0909 1.0929 1.0855 1.4117 1.3959 1.3837 1.0868 1.0891 1.4275 1.5064 1.0925 1.0982 1.0971 1.0927 1.0981 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A84 A85 7 7 10 23 25 25 27 4 4 4 8 9 7 7 9 9 29 7 7 8 8 31 4 4 12 4 4 14 10 10 15 10 10 16 11 11 15 1 1 12 13 13 19 12 12 19 13 13 13 35 35 36 16 16 17 16 16 22 2 2 3 20 20 24 5 5 20 22 22 25 5 5 6 24 24 24 41 41 42 6 6 6 45 45 46 4 4 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 11 11 25 27 44 44 8 9 28 28 28 29 30 29 30 30 31 32 31 32 32 12 13 13 14 33 33 15 17 17 16 18 18 15 21 21 12 14 14 19 20 20 19 34 34 35 36 37 36 37 37 17 38 38 22 23 23 3 14 14 24 39 39 20 40 40 25 26 26 6 24 24 41 42 43 42 43 43 45 46 47 46 47 47 123.2483 116.5787 119.1276 118.2762 122.1834 116.7944 116.4461 119.3503 118.4766 114.7594 117.213 116.3014 117.1736 117.5297 117.3323 119.1468 114.762 116.9952 118.029 118.9726 117.5126 114.6518 116.8633 122.5942 120.4899 126.7466 115.4399 117.7944 123.0501 118.8775 118.0297 118.2311 121.5631 119.692 117.6272 116.6038 125.7093 119.6938 125.6031 114.7027 120.0924 122.2889 117.6027 120.8787 117.3439 121.7726 110.4049 109.6358 114.2687 107.3246 107.5572 107.3776 120.6661 118.9989 120.3222 122.8416 121.2608 115.8414 127.0665 117.3838 115.5162 121.6643 119.4897 118.8334 124.7045 115.6466 119.6381 116.9069 122.0888 120.9996 117.1717 122.601 120.2068 110.8784 111.8564 111.5403 107.4442 107.9048 106.9999 110.4455 112.6507 108.3652 107.702 108.7551 108.8478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 11 11 11 7 7 11 11 7 7 10 10 25 25 23 23 27 27 44 44 25 25 25 44 44 44 4 4 28 28 4 4 28 28 29 29 30 30 4 4 13 13 4 4 12 12 4 4 33 33 10 10 17 17 10 10 15 15 10 10 18 18 10 10 10 16 16 16 11 11 21 21 11 11 15 15 13 13 20 20 13 13 19 19 12 12 34 34 16 16 23 23 16 16 22 22 20 20 39 39 22 22 26 26 22 22 22 25 25 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 10 10 10 10 11 11 11 11 23 23 25 25 25 25 25 25 27 27 27 27 27 27 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 15 15 15 15 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 8 9 28 8 9 28 12 13 12 13 14 33 14 33 20 40 6 24 5 24 5 24 45 46 47 45 46 47 29 30 29 30 31 32 31 32 31 32 31 32 15 17 15 17 16 18 16 18 15 21 15 21 1 14 1 14 19 34 19 34 19 20 19 20 35 36 37 35 36 37 1 12 1 12 2 3 2 3 17 38 17 38 22 23 22 23 16 38 16 38 24 39 24 39 5 40 5 40 25 26 25 26 5 6 5 6 41 42 43 41 42 43 53.4027 122.93 -93.4327 -114.7782 -45.2509 98.3864 -154.9802 27.6468 12.9152 -164.4577 162.91 -15.456 -5.7815 175.8525 -0.9073 -179.7037 -177.9566 0.3991 -9.3426 172.2603 -164.4808 17.122 59.7425 -60.735 178.7758 -145.0386 94.484 -26.0052 0.343 -142.6445 146.3849 3.3974 141.2582 -2.0151 -1.8314 -145.1047 -146.5649 -0.8801 -0.6634 145.0214 -7.7276 174.6993 169.704 -7.8691 -172.4977 15.7529 10.222 -161.5274 -7.3485 175.2998 170.9835 -6.3682 175.208 -4.5814 -7.1995 173.0112 0.4655 -178.7535 -177.2301 3.5509 -5.3239 176.167 166.5845 -11.9245 34.3474 152.3856 -87.0364 -137.2839 -19.2457 101.3323 -168.0207 11.7543 9.0629 -171.1621 -162.4308 15.6159 20.459 -161.4943 -1.9097 179.3889 176.668 -2.0333 -51.6421 131.1992 129.8136 -47.3451 4.4285 -176.8874 -176.3876 2.2966 -177.4049 1.2871 -0.1034 178.5886 178.1053 -3.1429 0.7576 179.5093 -0.3301 178.8772 -179.0305 0.1769 0.1929 178.5002 -179.0236 -0.7163 -1.6944 118.2189 -121.9798 177.481 -62.6057 57.1956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00165 0.00248 0.00307 0.00330 0.00701 0.00779 0.00802 0.00969 0.01235 0.01339 0.01447 0.01549 0.01615 0.01645 0.01652 0.01761 0.01803 0.01881 0.01959 0.02046 0.02117 0.02254 0.02374 0.02476 0.02556 0.02569 0.02672 0.02773 0.02843 0.03050 0.03258 0.03450 0.03517 0.03867 0.03886 0.04599 0.05801 0.05849 0.05915 0.05986 0.06010 0.06057 0.06136 0.06245 0.07632 0.09160 0.10734 0.11591 0.11847 0.11870 0.12060 0.12163 0.12198 0.12433 0.13007 0.13394 0.14474 0.14595 0.14627 0.15199 0.16077 0.17189 0.17245 0.17295 0.17662 0.17725 0.18200 0.18452 0.18873 0.19023 0.19184 0.19489 0.20142 0.20295 0.20452 0.20532 0.20739 0.21031 0.21852 0.22064 0.23605 0.24001 0.24838 0.25910 0.26380 0.27269 0.28315 0.29527 0.30478 0.31285 0.32149 0.32435 0.32832 0.33458 0.33769 0.33774 0.33970 0.34101 0.34144 0.34208 0.34679 0.34760 0.34946 0.35115 0.35367 0.35851 0.35923 0.35996 0.36114 0.36224 0.36307 0.36315 0.36706 0.37221 0.37633 0.38497 0.38737 0.39619 0.42578 0.43810 0.44030 0.44182 0.45131 0.46729 0.48150 0.49499 0.50289 0.51874 0.52434 0.56312 0.57181 0.65827 0.73594 0.75148 Angle between quadratic step and forces= 77.26 degrees. 1 2 0.00001128 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 R47 R48 R49 R50 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 A84 A85 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 2.35054 2.37431 2.39015 2.75871 2.65943 2.58833 2.53243 2.53907 2.59219 2.74555 1.90455 2.84658 2.85252 2.05002 2.84476 2.05040 2.05078 2.05060 2.05004 2.67702 2.69531 2.58177 2.04675 2.81916 2.65193 2.66408 2.86714 2.75055 2.91360 2.66982 2.80986 2.60439 2.04919 2.06479 2.06146 2.06537 2.05127 2.66772 2.63795 2.61482 2.05374 2.05815 2.69750 2.84677 2.06447 2.07526 2.07324 2.06497 2.07520 2.06237 2.15109 2.03468 2.07917 2.06431 2.13250 2.03845 2.03237 2.08306 2.06781 2.00293 2.04575 2.02984 2.04507 2.05128 2.04783 2.07950 2.00298 2.04195 2.05999 2.07646 2.05098 2.00105 2.03965 2.13967 2.10295 2.21215 2.01481 2.05590 2.14763 2.07480 2.06001 2.06352 2.12168 2.08902 2.05298 2.03512 2.19404 2.08905 2.19219 2.00194 2.09601 2.13434 2.05255 2.10973 2.04804 2.12533 1.92693 1.91351 1.99436 1.87317 1.87723 1.87409 2.10602 2.07692 2.10002 2.14399 2.11640 2.02181 2.21773 2.04873 2.01614 2.12344 2.08549 2.07403 2.17650 2.01841 2.08808 2.04041 2.13085 2.11184 2.04503 2.13979 2.09801 1.93519 1.95226 1.94675 1.87525 1.88329 1.86750 1.92764 1.96613 1.89133 1.87975 1.89813 1.89975 0.93205 2.14553 -1.63071 -2.00326 -0.78978 1.71717 -2.70492 0.48253 0.22541 -2.87033 2.84332 -0.26976 -0.10091 3.06921 -0.01583 -3.13642 -3.10593 0.00697 -0.16306 3.00651 -2.87073 0.29884 1.04270 -1.06003 3.12023 -2.53140 1.64906 -0.45388 0.00599 -2.48962 2.55490 0.05930 2.46542 -0.03517 -0.03196 -2.53256 -2.55804 -0.01536 -0.01158 2.53110 -0.13487 3.04908 2.96189 -0.13734 -3.01065 0.27494 0.17841 -2.81919 -0.12826 3.05956 2.98422 -0.11115 3.05796 -0.07996 -0.12565 3.01961 0.00812 -3.11984 -3.09325 0.06198 -0.09292 3.07469 2.90745 -0.20812 0.59948 2.65963 -1.51907 -2.39606 -0.33590 1.76858 -2.93251 0.20515 0.15818 -2.98734 -2.83495 0.27255 0.35708 -2.81861 -0.03333 3.13093 3.08344 -0.03549 -0.90132 2.28986 2.26567 -0.82633 0.07729 -3.08727 -3.07854 0.04008 -3.09630 0.02246 -0.00180 3.11696 3.10852 -0.05485 0.01322 3.13303 -0.00576 3.12200 -3.12467 0.00309 0.00337 3.11542 -3.12455 -0.01250 -0.02957 2.06331 -2.12895 3.09763 -1.09268 0.99825 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00003 -0.00002 -0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -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 2.35054 2.37431 2.39015 2.75871 2.65943 2.58833 2.53243 2.53907 2.59219 2.74555 1.90455 2.84658 2.85252 2.05002 2.84476 2.05040 2.05078 2.05060 2.05004 2.67702 2.69531 2.58177 2.04675 2.81916 2.65193 2.66408 2.86714 2.75055 2.91360 2.66982 2.80986 2.60439 2.04919 2.06479 2.06146 2.06537 2.05127 2.66772 2.63795 2.61482 2.05374 2.05815 2.69750 2.84677 2.06447 2.07526 2.07324 2.06497 2.07520 2.06237 2.15109 2.03468 2.07917 2.06431 2.13250 2.03845 2.03237 2.08306 2.06781 2.00293 2.04575 2.02984 2.04507 2.05128 2.04783 2.07950 2.00298 2.04195 2.05999 2.07646 2.05098 2.00105 2.03965 2.13967 2.10295 2.21215 2.01481 2.05590 2.14763 2.07480 2.06001 2.06352 2.12168 2.08902 2.05298 2.03512 2.19404 2.08905 2.19219 2.00194 2.09601 2.13434 2.05255 2.10973 2.04804 2.12533 1.92693 1.91351 1.99436 1.87317 1.87723 1.87409 2.10602 2.07692 2.10002 2.14399 2.11640 2.02181 2.21773 2.04874 2.01614 2.12344 2.08549 2.07403 2.17650 2.01841 2.08808 2.04041 2.13085 2.11184 2.04503 2.13979 2.09801 1.93519 1.95226 1.94675 1.87525 1.88329 1.86750 1.92764 1.96613 1.89133 1.87975 1.89813 1.89975 0.93205 2.14553 -1.63071 -2.00326 -0.78978 1.71717 -2.70491 0.48253 0.22542 -2.87033 2.84331 -0.26976 -0.10091 3.06920 -0.01583 -3.13642 -3.10593 0.00697 -0.16306 3.00651 -2.87074 0.29883 1.04270 -1.06003 3.12022 -2.53140 1.64906 -0.45388 0.00599 -2.48962 2.55490 0.05930 2.46542 -0.03517 -0.03196 -2.53256 -2.55804 -0.01536 -0.01158 2.53110 -0.13487 3.04908 2.96189 -0.13734 -3.01066 0.27494 0.17840 -2.81919 -0.12825 3.05956 2.98423 -0.11114 3.05796 -0.07996 -0.12566 3.01961 0.00812 -3.11984 -3.09325 0.06198 -0.09292 3.07470 2.90745 -0.20812 0.59948 2.65963 -1.51907 -2.39605 -0.33590 1.76858 -2.93251 0.20515 0.15818 -2.98734 -2.83498 0.27252 0.35705 -2.81863 -0.03333 3.13093 3.08344 -0.03549 -0.90134 2.28985 2.26566 -0.82634 0.07729 -3.08727 -3.07854 0.04008 -3.09630 0.02246 -0.00180 3.11696 3.10852 -0.05485 0.01322 3.13303 -0.00576 3.12200 -3.12467 0.00309 0.00337 3.11542 -3.12455 -0.01250 -0.02957 2.06331 -2.12894 3.09763 -1.09267 0.99826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000069 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.328146e-12 6-31G(d,p) (6D, 7F) 47 47 47 1.00e+00 60 F 0.000000 2.944942 0.000000 4.281789 2.257002 0.000000 4.105946 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3.348531 4.754384 1.091359 10.930606 10.531440 10.480678 12.798023 12.803152 12.963798 10.033320 9.034852 7.286344 8.455414 7.579647 6.622081 5.751084 5.846064 4.550550 4.495997 2.291228 1.775389 1.780825 0.000000 0.4581857 0.0854767 0.0750715 1 -1202.37328132 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 3.93D-14 1.00D-09 XBig12= 5.01D+02 9.09D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 3.93D-14 1.00D-09 XBig12= 9.87D+01 1.01D+00. 141 vectors produced by pass 2 Test12= 3.93D-14 1.00D-09 XBig12= 7.35D-01 5.15D-02. 141 vectors produced by pass 3 Test12= 3.93D-14 1.00D-09 XBig12= 3.04D-03 5.24D-03. 141 vectors produced by pass 4 Test12= 3.93D-14 1.00D-09 XBig12= 7.03D-06 2.39D-04. 103 vectors produced by pass 5 Test12= 3.93D-14 1.00D-09 XBig12= 9.71D-09 6.00D-06. 31 vectors produced by pass 6 Test12= 3.93D-14 1.00D-09 XBig12= 9.73D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 3.93D-14 1.00D-09 XBig12= 9.76D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.82D-15 Solved reduced A of dimension 842 with 144 vectors. Isotropic polarizability for W= 0.000000 358.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT16286.600S 2025-11-28T11:17:47.000 -14.31956 -10.25519 -10.24560 -10.23961 -10.23819 -10.23469 -10.22278 -10.21641 -10.21009 -10.20426 -10.20244 -10.19813 -10.19727 -10.19568 -10.19542 -10.19069 -10.18818 -10.18675 -10.18479 -10.18416 -10.17940 -10.16484 -0.99534 -0.98021 -0.97813 -0.96451 -0.89882 -0.89157 -0.86645 -0.84994 -0.81085 -0.78683 -0.77749 -0.75333 -0.73684 -0.70184 -0.69338 -0.67878 -0.63904 -0.63529 -0.62541 -0.60669 -0.60164 -0.59040 -0.56079 -0.53811 -0.52875 -0.52496 -0.50925 -0.50102 -0.49496 -0.47106 -0.46029 -0.45611 -0.44797 -0.43680 -0.43300 -0.43031 -0.42236 -0.41667 -0.41435 -0.41170 -0.40362 -0.40149 -0.39695 -0.38927 -0.38771 -0.38174 -0.37860 -0.37591 -0.37227 -0.36711 -0.36245 -0.35635 -0.35334 -0.34909 -0.33731 -0.33215 -0.30412 -0.30358 -0.29828 -0.27154 -0.25912 -0.24929 -0.24147 -0.23138 -0.20896 -0.20311 -0.19867 -0.19857 -0.18835 -0.04022 -0.01635 -0.01148 0.00939 0.02243 0.07253 0.08395 0.08959 0.10375 0.11317 0.12328 0.12731 0.12775 0.13396 0.13952 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1.00185 1.01138 1.01926 1.02886 1.03231 1.04128 1.05405 1.05792 1.07564 1.07711 1.09427 1.10811 1.11978 1.12445 1.12677 1.13976 1.14939 1.17068 1.18138 1.19727 1.20778 1.22027 1.22790 1.23235 1.23971 1.25596 1.27205 1.28295 1.28727 1.29765 1.30495 1.31215 1.32662 1.33310 1.33979 1.35455 1.37070 1.38063 1.38823 1.39976 1.40574 1.41077 1.42045 1.44082 1.44102 1.45755 1.46802 1.48319 1.49545 1.50933 1.53306 1.54618 1.56347 1.58270 1.59398 1.60168 1.62016 1.62798 1.64509 1.65417 1.67309 1.68687 1.69199 1.70191 1.71412 1.71998 1.72290 1.73607 1.73948 1.74439 1.75434 1.75725 1.76997 1.78698 1.78729 1.80230 1.80909 1.81446 1.82670 1.83101 1.83657 1.84660 1.85373 1.86841 1.87495 1.87953 1.88325 1.89070 1.90080 1.90308 1.91415 1.92272 1.93457 1.93863 1.95842 1.96069 1.96359 1.97946 1.98438 1.99328 2.00419 2.01478 2.02938 2.03301 2.03983 2.04260 2.05134 2.05818 2.06607 2.06887 2.07257 2.08507 2.08941 2.09361 2.09931 2.10806 2.10998 2.12108 2.12339 2.13699 2.14089 2.14929 2.15831 2.16314 2.16714 2.17865 2.19354 2.20343 2.22541 2.23412 2.23801 2.24430 2.25376 2.26468 2.27389 2.28066 2.28997 2.29282 2.30495 2.31697 2.32245 2.33340 2.34209 2.34608 2.34928 2.37328 2.39030 2.39553 2.41622 2.42214 2.42833 2.43603 2.44003 2.44396 2.45060 2.47122 2.47736 2.48020 2.49123 2.49806 2.51554 2.52281 2.53798 2.54375 2.55042 2.55935 2.56358 2.57336 2.58084 2.59800 2.60603 2.61012 2.62078 2.62600 2.64484 2.65430 2.66081 2.67282 2.67815 2.68546 2.69882 2.70987 2.71199 2.72320 2.72581 2.74242 2.74486 2.76995 2.77895 2.78026 2.79127 2.79736 2.79966 2.81391 2.81938 2.83627 2.84062 2.84980 2.86395 2.86757 2.87181 2.90119 2.91044 2.92284 2.94485 2.95101 2.96930 2.98877 3.01179 3.02437 3.03184 3.05701 3.06536 3.08760 3.12655 3.14527 3.18458 3.19104 3.20129 3.20634 3.21887 3.24142 3.24729 3.27886 3.30649 3.33595 3.34841 3.36393 3.38812 3.39193 3.40662 3.42427 3.45092 3.46635 3.47189 3.48249 3.50074 3.56006 3.58036 3.61035 3.66271 3.75766 3.90873 4.00948 4.12239 4.13521 4.13929 4.14685 4.17836 4.21416 4.22169 4.23519 4.31468 4.32819 4.37587 4.39712 4.39826 4.42180 4.43372 4.48012 4.51733 4.54001 4.55698 4.58368 4.62834 4.64586 4.73515 4.79605 4.89752 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 45 46 47 O O O N N N C C C C 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 H -0.595453 -0.652605 -0.668914 -0.550885 -0.565585 -0.570376 0.028782 -0.223610 -0.243113 0.231779 0.100631 0.011325 0.082793 -0.088837 0.343265 0.004477 -0.145102 -0.382185 -0.122028 -0.004729 0.467968 -0.127269 0.052082 0.095932 0.463052 -0.408888 -0.155931 0.139877 0.137758 0.132835 0.134079 0.137793 0.131678 0.097253 0.122357 0.120586 0.132802 0.095646 0.104489 0.099758 0.126356 0.131115 0.131611 0.282177 0.128341 0.115537 0.121376 -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 26 27 O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.595453 -0.652605 -0.668914 -0.550885 -0.565585 -0.288199 0.168659 0.046983 0.028759 0.231779 0.232309 0.011325 0.082793 -0.088837 0.343265 0.004477 -0.047849 -0.006439 -0.026382 -0.004729 0.467968 -0.022780 0.151840 0.095932 0.463052 -0.019807 0.209323 -1.00000 527.838 12.613 360.565 -16.659 -29.851 188.021 549.783 23.091 460.445 -16.352 -29.891 228.635 -5.5596 -0.0006 -0.0005 0.0004 7.3092 8.7448 25.5984 32.0885 37.6561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4375 31.9910 37.4775 42.4891 65.1880 78.7800 88.1325 100.7953 116.6758 124.9636 142.4391 156.8022 163.3233 179.8742 195.3166 204.2573 230.1886 235.9589 254.4142 258.8714 277.5375 302.7296 307.4497 333.3099 352.9666 369.5996 381.5772 405.7136 418.6668 427.8757 444.1542 458.9416 479.4990 499.7424 524.1722 527.5601 535.4741 555.1316 592.3831 614.4110 652.1540 665.1237 672.9923 710.7874 721.6903 748.1742 774.2326 778.1038 783.1052 791.8407 811.7148 829.5539 845.8896 860.0578 865.3467 906.9339 926.2232 938.7266 955.8347 972.0327 977.2441 984.8189 990.6896 1016.3909 1029.0227 1054.5606 1060.2945 1064.2151 1070.4734 1083.2790 1090.0053 1126.0794 1139.8540 1141.8564 1154.3559 1158.8518 1170.5568 1194.6588 1200.6950 1210.1125 1225.7518 1250.7148 1276.5992 1296.5340 1309.5810 1324.5856 1339.6810 1363.8577 1366.7739 1369.0207 1389.2060 1401.0287 1422.7930 1424.8176 1432.4917 1444.1484 1462.1687 1469.2006 1472.8256 1481.3514 1487.4329 1494.0613 1502.4160 1508.2856 1511.4681 1514.0590 1525.1553 1551.8898 1577.1076 1612.4925 1630.1110 1635.8459 1658.2176 1666.9173 1707.2353 3022.6982 3023.8468 3065.3029 3073.0845 3101.7843 3127.3401 3129.7004 3145.3701 3148.6399 3150.1717 3153.9675 3155.5566 3180.4552 3184.6178 3194.2617 3218.0332 3232.7498 3234.7059 3245.3569 3663.1611 6.7132 4.2134 7.1224 4.7246 7.0940 3.5207 4.3727 3.9460 3.7014 1.4209 2.8808 4.8139 2.6547 3.1680 1.2505 2.8077 4.8170 4.4926 1.4077 5.1774 2.3846 2.8436 4.3813 3.3538 2.3171 4.5137 2.6024 3.9306 4.9246 4.5893 5.9945 3.8024 4.9399 3.7196 3.9495 4.8237 3.8868 3.9319 4.6913 4.0030 5.6627 5.1538 6.0315 4.8576 8.0098 3.2591 6.0383 6.6268 1.9645 2.2594 4.6644 3.6666 1.3557 1.6676 4.2226 4.1249 4.5239 1.4410 1.3450 3.7348 1.3866 1.3853 3.8024 1.5495 2.1784 1.8639 1.5180 1.4917 1.3481 3.1977 1.3260 1.9919 1.6179 1.1824 1.4254 1.5546 2.1235 2.4781 1.3603 2.7615 2.2801 2.9672 2.0114 3.6053 4.3782 2.0879 2.9964 4.5284 2.6513 5.0849 1.9885 2.5313 1.5011 1.2751 2.4106 2.8325 1.6690 1.5319 1.0948 1.0726 1.0447 2.2797 1.0870 1.3596 1.1539 1.2320 1.2814 2.8039 6.3818 3.8746 6.6957 7.2851 5.8752 10.7085 11.9491 1.0451 1.0432 1.0371 1.0997 1.0881 1.1015 1.0990 1.1004 1.1039 1.0517 1.0588 1.0901 1.0895 1.0909 1.0886 1.0930 1.1031 1.1071 1.1162 1.0771 0.0026 0.0025 0.0059 0.0050 0.0178 0.0129 0.0200 0.0236 0.0297 0.0131 0.0344 0.0697 0.0417 0.0604 0.0281 0.0690 0.1504 0.1474 0.0537 0.2044 0.1082 0.1535 0.2440 0.2195 0.1701 0.3633 0.2232 0.3812 0.5086 0.4950 0.6967 0.4719 0.6692 0.5473 0.6393 0.7910 0.6566 0.7139 0.9700 0.8903 1.4190 1.3433 1.6095 1.4460 2.4579 1.0749 2.1326 2.3639 0.7098 0.8347 1.8107 1.4866 0.5715 0.7268 1.8630 1.9990 2.2866 0.7482 0.7240 2.0791 0.7802 0.7916 2.1988 0.9431 1.3590 1.2213 1.0055 0.9954 0.9102 2.2109 0.9282 1.4881 1.2385 0.9083 1.1191 1.2301 1.7143 2.0838 1.1555 2.3826 2.0184 2.7348 1.9313 3.5707 4.4240 2.1584 3.1685 4.9629 2.9182 5.6150 2.2610 2.9275 1.7903 1.5252 2.9145 3.4805 2.1023 1.9483 1.3993 1.3867 1.3618 2.9982 1.4456 1.8224 1.5532 1.6639 1.7562 3.9787 9.3523 5.9357 10.4829 11.4860 9.5182 17.5310 20.5197 5.6258 5.6202 5.7415 6.1190 6.1678 6.3474 6.3423 6.4145 6.4479 6.1489 6.2054 6.3952 6.4932 6.5183 6.5440 6.6687 6.7919 6.8248 6.9264 8.5159 3.5481 0.9026 0.8215 0.9638 2.5846 1.1723 3.5098 12.1948 10.8829 3.6865 1.1399 3.2659 3.1017 12.3954 7.1676 1.7005 7.7738 5.4799 0.3612 4.0274 4.2055 7.9041 23.2640 83.7431 75.8513 14.1008 57.9217 0.2886 38.4761 4.4472 1.8169 0.4674 5.4487 15.4496 4.3343 4.1294 3.2788 7.0798 4.0573 8.9951 10.5199 4.8634 26.2249 1.1447 78.2687 19.7220 12.0616 27.8148 44.4110 2.8265 56.8356 51.7917 15.4127 10.6796 19.2969 7.2069 4.0123 20.4605 5.9520 8.3176 15.1516 0.8408 1.2556 26.1892 28.8453 13.1676 15.2183 2.8108 20.3282 5.3113 4.4469 59.4793 0.8620 2.4904 45.2645 6.4408 11.3972 21.7334 3.4529 25.0403 45.1688 28.0920 6.2220 322.9213 70.5335 29.3376 94.3729 549.4933 3.9583 286.2304 50.5777 149.7147 26.1387 16.7277 140.1057 430.2347 20.8187 53.2883 0.4604 26.4501 10.5046 26.1062 27.3677 5.1404 9.2767 15.8347 1.7238 596.9817 69.8638 269.5338 71.4619 335.7968 203.7828 75.6183 1266.9720 90.9498 83.5059 38.3191 28.9333 50.4135 23.3216 20.6443 21.3076 33.3886 18.2775 4.9812 39.2738 39.7654 16.4564 13.0211 13.2381 1.1126 4.1837 21.7245 81.9675 0.01 0.01 -0.03 0.02 -0.07 -0.03 0.08 0.02 0.39 -0.01 0.01 -0.04 -0.04 -0.01 0.04 0.00 -0.02 0.15 -0.04 0.01 -0.05 -0.11 0.01 -0.08 -0.10 -0.00 -0.02 -0.00 0.02 -0.09 0.01 -0.00 0.04 0.00 0.02 -0.08 -0.00 0.02 -0.12 0.02 -0.01 0.05 0.01 0.01 -0.03 -0.00 0.02 -0.13 -0.00 0.02 -0.12 0.00 0.03 -0.14 -0.00 0.03 -0.14 0.00 0.01 -0.09 0.04 -0.02 0.15 0.05 -0.01 -0.06 -0.04 0.00 -0.03 0.05 -0.02 0.01 0.00 -0.02 0.06 0.11 -0.04 0.03 -0.06 -0.01 0.22 -0.01 0.02 -0.07 -0.13 0.01 -0.09 -0.12 0.02 -0.12 -0.10 -0.01 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