Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 (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 436.7368031999997 -1 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;3;9;10;11;4;5;6;7;8;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0S0F0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7808,-1.1948,-.0539;-1.9871,.8253,-.4669;-.3814,-1.745,-2.981;.9269,.6484,2.833;-3.5389,-.7339,3.7359;-2.5942,1.2888,4.1965;.6593,2.7357,-2.0056;3.1815,.1984,-4.2382;-1.173,1.2726,1.9549;1.0535,1.222,-.3122;2.8474,-.9622,-3.5509;-1.1834,2.0007,.6827;-3.0227,.1237,.9131;-2.0744,.152,2.1311;.3505,1.9797,.7324;.1866,1.2129,2.0598;-4.2728,1.0021,1.0588;-3.4267,-1.3073,.5537;-2.7423,.3268,3.4576;1.155,1.6723,-1.6343;1.9156,.8177,-2.556;2.0796,-.5543,-2.5365;2.6094,1.2644,-3.6223;1.5438,-1.5091,-1.6018;2.8653,2.5788,-4.2272;2.2363,-1.8686,-.4453;.2998,-2.0782,-1.8745;1.6846,-2.7968,.438;-.2517,-3.0065,-.9913;.4408,-3.3658,.1648;-1.6521,2.9859,.7611;-1.4559,-.7541,2.1845;.8044,2.9667,.8822;-4.0264,2.0289,1.352;-4.8405,1.0484,.1216;-4.9535,.6012,1.8179;-3.9939,-1.343,-.3838;-2.5566,-1.9613,.4458;-4.0629,-1.7437,1.3313;1.5765,.402,-.0333;3.6566,2.5252,-4.9817;1.9611,2.9594,-4.7123;3.1783,3.3014,-3.4671;2.2099,-3.0869,1.3444;-1.2192,-3.4505,-1.2055;.0105,-4.0875,.8528; g16 Output=mol.log NProcShared=64 Mem=64Gb 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 1 2 2 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 22 23 24 24 25 25 25 26 27 28 28 29 29 30 26 12 13 27 16 19 19 20 11 23 12 14 16 15 20 40 22 15 31 14 17 18 19 32 16 33 34 35 36 37 38 39 21 22 23 24 25 26 27 41 42 43 28 29 30 44 30 45 46 1.7299 1.83 1.8626 1.3414 1.2101 1.3554 1.2221 1.2306 1.3896 1.3575 1.4659 1.4488 1.365 1.4696 1.4003 1.0117 1.336 1.5348 1.0938 1.5439 1.5348 1.5298 1.4954 1.0984 1.5417 1.0967 1.0959 1.0967 1.0956 1.0963 1.0938 1.0954 1.4691 1.3819 1.3484 1.4396 1.4694 1.3951 1.3949 1.0946 1.0944 1.0945 1.395 1.395 1.3948 1.0871 1.3947 1.0859 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 12 11 12 12 14 15 15 20 8 2 2 2 9 9 15 2 2 2 14 14 17 9 9 9 13 13 19 10 10 10 12 12 16 4 4 9 13 13 13 34 34 35 13 13 13 37 37 38 5 5 6 7 7 10 20 20 22 11 11 21 8 8 21 22 22 26 23 23 23 41 41 42 1 1 24 3 3 24 26 26 30 27 27 30 28 28 29 2 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 13 23 14 16 16 20 40 40 22 9 15 31 15 31 31 14 17 18 17 18 18 13 19 32 19 32 32 12 16 33 16 33 33 9 15 15 34 35 36 35 36 36 37 38 39 38 39 39 6 14 14 10 21 21 22 23 23 21 24 24 21 25 25 26 27 27 41 42 43 42 43 43 24 28 28 24 29 29 30 44 44 30 45 45 29 46 46 91.1833 109.2743 119.0332 95.4789 125.2033 122.6799 117.9796 118.9132 104.994 103.2545 116.7731 115.8059 87.5938 112.8413 115.9935 103.657 107.9151 108.9723 114.5158 111.3895 110.034 107.4796 107.181 107.0813 115.3126 111.6579 107.7439 117.525 113.9815 111.288 85.9 113.9411 111.9659 132.7544 135.8148 91.0265 112.2456 111.3889 111.25 107.7861 107.2818 106.6115 111.5918 111.867 111.0572 107.9191 107.0719 107.0889 124.2729 110.6853 125.0417 122.249 121.4578 116.2794 129.0613 124.7435 106.1952 111.1413 120.2912 128.5675 108.3952 116.2462 135.3586 121.627 118.3937 119.9793 111.458 110.4638 110.7596 107.9852 107.7218 108.3306 122.0318 117.9705 119.9977 120.8526 119.1339 120.0135 120.0094 120.9563 119.0343 120.0023 119.9609 120.0367 119.9978 120.0277 119.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 D130 D131 13 13 13 12 12 12 23 11 11 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 40 40 40 15 15 40 40 8 8 2 2 2 9 9 9 31 31 31 2 2 2 17 17 17 18 18 18 2 2 2 14 14 14 18 18 18 2 2 2 14 14 14 17 17 17 9 9 13 13 32 32 10 10 12 12 33 33 7 7 10 10 20 20 23 23 20 20 22 22 11 11 21 21 8 8 8 21 21 21 22 22 27 27 22 22 26 26 1 1 24 24 3 3 24 24 26 26 44 44 27 27 45 45 2 2 2 2 2 2 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 12 12 12 13 13 13 11 23 23 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 22 22 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 9 15 31 14 17 18 22 21 25 2 15 31 2 15 31 13 19 32 13 19 32 4 15 4 15 12 16 33 12 16 33 7 21 7 21 21 24 10 16 33 10 16 33 10 16 33 9 19 32 9 19 32 9 19 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5 6 5 6 5 6 4 9 4 9 4 9 22 23 22 23 11 24 11 24 8 25 8 25 26 27 26 27 41 42 43 41 42 43 1 28 1 28 3 29 3 29 30 44 30 44 30 45 30 45 29 46 29 46 28 46 28 46 31.3636 125.4083 -92.4767 -36.3988 85.4262 -155.111 0.002 -0.0043 -179.9918 -18.9663 -135.9217 106.802 116.726 -0.2293 -117.5056 -8.0802 -132.5907 112.0224 -129.7653 105.7242 -9.6626 -173.1481 0.2281 -41.5165 131.8597 73.4891 171.744 -60.4707 -114.1012 -15.8463 111.939 -0.0031 178.6612 -172.345 6.3192 0.001 179.9767 11.5318 -103.4381 144.3217 115.1725 0.2026 -112.0376 -130.5122 114.5179 2.2777 30.5451 149.9859 -86.6092 -86.7605 32.6803 156.0852 147.5773 -92.9819 30.423 -63.2744 57.6992 176.4982 51.5705 172.5441 -68.657 177.9378 -61.0887 57.7103 -58.9659 62.0568 -178.3519 -172.719 -51.6963 67.895 59.1716 -179.8058 -60.2145 -175.919 3.9523 64.4757 -115.6531 -60.9745 118.8968 54.4297 -118.5904 172.8027 -0.2174 -73.0067 113.9731 -151.3257 28.6644 29.9986 -150.0113 179.9879 0.0147 -0.0036 -179.9768 -179.9872 -0.0032 0.0048 179.9888 90.0754 -89.9739 -89.9535 89.9972 -11.6318 108.4206 -131.5503 168.3851 -71.5625 48.4666 0.0315 179.9452 -179.9184 -0.0047 0.0292 -179.9567 179.9807 -0.0052 179.9328 0.0213 0.0156 -179.8959 -179.982 0.1399 0.0042 -179.8739 -0.0166 -179.9286 179.8966 -0.0153 0.0067 179.9187 179.8847 -0.2033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 46 1.00e+00 60 F Berny optimization. local minimum Step number 94 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00212 0.00306 0.00337 0.00366 0.00400 0.00459 0.00608 0.00739 0.00995 0.01469 0.01646 0.01802 0.01894 0.01959 0.02055 0.02125 0.02157 0.02157 0.02162 0.02193 0.02244 0.02441 0.02712 0.03091 0.03184 0.03744 0.04216 0.04280 0.04546 0.04709 0.04876 0.05193 0.05278 0.05456 0.05544 0.05778 0.05973 0.05993 0.06235 0.06422 0.06700 0.06963 0.07395 0.07459 0.08045 0.08260 0.09406 0.11142 0.12035 0.14567 0.15545 0.15736 0.15757 0.15840 0.15958 0.15970 0.16001 0.16007 0.16051 0.16063 0.16084 0.16289 0.16759 0.17404 0.18742 0.20519 0.21494 0.21649 0.22271 0.22655 0.23243 0.23404 0.23587 0.23771 0.24499 0.24792 0.24911 0.25056 0.25501 0.25691 0.25791 0.26700 0.27649 0.28750 0.28991 0.29549 0.29766 0.30351 0.31220 0.32408 0.32666 0.33879 0.33978 0.34049 0.34125 0.34152 0.34239 0.34278 0.34339 0.34366 0.34383 0.34424 0.34553 0.35077 0.35161 0.35284 0.35302 0.36095 0.36672 0.38680 0.39505 0.41514 0.42879 0.43475 0.44139 0.45654 0.46063 0.46336 0.46617 0.46739 0.47625 0.49296 0.50118 0.53410 0.55633 0.57292 0.59084 0.61863 0.89144 0.90588 0.99525 -4.56419278e-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 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 A86 A87 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 D125 D126 D127 D128 D129 D130 D131 3.31889 3.47332 3.58146 2.54456 2.29384 2.38167 2.36537 2.33140 2.64915 2.54069 2.77854 2.77152 2.60798 2.70417 2.58383 1.91010 2.48240 2.95494 2.06253 2.97292 2.90519 2.89229 2.96638 2.07067 2.94069 2.06150 2.06587 2.06535 2.06728 2.06803 2.06713 2.06639 2.80456 2.71765 2.60003 2.80590 2.80751 2.65806 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2.97292 2.90519 2.89229 2.96638 2.07067 2.94069 2.06150 2.06587 2.06535 2.06728 2.06803 2.06713 2.06639 2.80456 2.71765 2.60003 2.80590 2.80751 2.65806 2.64823 2.06653 2.05629 2.07018 2.63177 2.62305 2.63776 2.04683 2.63315 2.04757 2.04961 1.56824 1.91987 2.07405 1.63752 2.19490 2.13658 2.05525 2.09125 1.84002 1.81701 2.05777 1.94491 1.54488 2.01510 2.03750 1.83694 1.89288 1.90460 1.96124 1.93659 1.92826 1.86206 2.01326 1.86413 1.95379 1.89451 1.87155 2.08983 2.04280 1.88625 1.46176 1.96907 1.98954 2.30380 2.36845 1.60843 1.95368 1.92762 1.90511 1.89584 1.88494 1.89533 1.94528 1.94443 1.88187 1.89664 1.90054 1.89399 2.25027 1.98074 2.05207 2.13443 2.12314 2.02561 2.29879 2.17690 1.80749 1.94987 2.06143 2.27189 1.90748 2.03484 2.34085 2.15574 2.09330 2.03379 1.92438 1.91129 1.92208 1.92756 1.88190 1.89628 2.08581 2.07044 2.12689 2.06152 2.07251 2.14909 2.08158 2.09213 2.10945 2.06679 2.08571 2.13069 2.10818 2.08539 2.08962 0.59476 2.26857 -1.58839 -0.60193 1.50039 -2.68130 0.00848 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-3.13523 0.00524 -0.00064 -3.14110 3.14063 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000044 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.343363e-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 R47 R48 R49 1 2 2 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 22 23 24 24 25 25 25 26 27 28 28 29 29 30 26 12 13 27 16 19 19 20 11 23 12 14 16 15 20 40 22 15 31 14 17 18 19 32 16 33 34 35 36 37 38 39 21 22 23 24 25 26 27 41 42 43 28 29 30 44 30 45 46 1.7563 1.838 1.8952 1.3465 1.2139 1.2603 1.2517 1.2337 1.4019 1.3445 1.4703 1.4666 1.3801 1.431 1.3673 1.0108 1.3136 1.5637 1.0914 1.5732 1.5374 1.5305 1.5697 1.0958 1.5561 1.0909 1.0932 1.0929 1.094 1.0944 1.0939 1.0935 1.4841 1.4381 1.3759 1.4848 1.4857 1.4066 1.4014 1.0936 1.0881 1.0955 1.3927 1.3881 1.3958 1.0831 1.3934 1.0835 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 12 11 12 12 14 15 15 20 8 2 2 2 9 9 15 2 2 2 14 14 17 9 9 9 13 13 19 10 10 10 12 12 16 4 4 9 13 13 13 34 34 35 13 13 13 37 37 38 5 5 6 7 7 10 20 20 22 11 11 21 8 8 21 22 22 26 23 23 23 41 41 42 1 1 24 3 3 24 26 26 30 27 27 30 28 28 29 2 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 13 23 14 16 16 20 40 40 22 9 15 31 15 31 31 14 17 18 17 18 18 13 19 32 19 32 32 12 16 33 16 33 33 9 15 15 34 35 36 35 36 36 37 38 39 38 39 39 6 14 14 10 21 21 22 23 23 21 24 24 21 25 25 26 27 27 41 42 43 42 43 43 24 28 28 24 29 29 30 44 44 30 45 45 29 46 46 89.8533 110.0003 118.8341 93.8231 125.7581 122.4168 117.7572 119.82 105.4256 104.1069 117.9016 111.4354 88.5149 115.4565 116.7403 105.2487 108.4539 109.1256 112.3706 110.9585 110.4811 106.6881 115.351 106.8069 111.9439 108.5475 107.2317 119.7387 117.044 108.0743 83.7529 112.8192 113.9921 131.998 135.7021 92.1565 111.9374 110.4445 109.1546 108.6236 107.9992 108.5947 111.4564 111.4075 107.8232 108.6693 108.8931 108.5174 128.9309 113.4882 117.5747 122.2941 121.6467 116.0587 131.7112 124.7271 103.5616 111.7192 118.1111 130.1696 109.2906 116.5879 134.121 123.5147 119.9373 116.5277 110.2589 109.5088 110.1273 110.4411 107.8247 108.6487 119.5083 118.6277 121.8621 118.1165 118.7463 123.1337 119.2657 119.8703 120.8628 118.4182 119.5022 122.0796 120.7898 119.484 119.7262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 D130 13 13 13 12 12 12 23 11 11 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 40 40 40 15 15 40 40 8 8 2 2 2 9 9 9 31 31 31 2 2 2 17 17 17 18 18 18 2 2 2 14 14 14 18 18 18 2 2 2 14 14 14 17 17 17 9 9 13 13 32 32 10 10 12 12 33 33 7 7 10 10 20 20 23 23 20 20 22 22 11 11 21 21 8 8 8 21 21 21 22 22 27 27 22 22 26 26 1 1 24 24 3 3 24 24 26 26 44 44 27 27 45 2 2 2 2 2 2 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 12 12 12 13 13 13 11 23 23 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 22 22 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 9 15 31 14 17 18 22 21 25 2 15 31 2 15 31 13 19 32 13 19 32 4 15 4 15 12 16 33 12 16 33 7 21 7 21 21 24 10 16 33 10 16 33 10 16 33 9 19 32 9 19 32 9 19 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5 6 5 6 5 6 4 9 4 9 4 9 22 23 22 23 11 24 11 24 8 25 8 25 26 27 26 27 41 42 43 41 42 43 1 28 1 28 3 29 3 29 30 44 30 44 30 45 30 45 29 46 29 46 28 46 28 34.077 129.9793 -91.008 -34.4879 85.9656 -153.6275 0.4861 -0.5421 179.6848 -26.8403 -145.2747 95.6372 108.017 -10.4174 -129.5055 1.0631 -123.9482 117.0041 -118.2929 116.6958 -2.3519 -165.5981 10.4724 -35.5259 140.5446 128.8756 -132.4435 -2.1408 -50.2281 48.4528 178.7555 -2.3515 177.9127 176.7343 -3.0015 -0.2497 179.6797 21.725 -95.9355 150.6292 126.9231 9.2626 -104.1727 -115.1466 127.1929 13.7576 24.5352 151.5975 -90.2352 -93.304 33.7583 151.9257 142.4446 -90.4931 27.6742 -62.8358 58.333 177.6563 53.0879 174.2567 -66.42 177.6033 -61.2279 58.0954 -66.5787 54.9897 173.9611 177.8949 -60.5367 58.4347 52.5759 174.1443 -66.8843 -167.5571 13.2671 70.2031 -108.9727 -48.7446 132.0796 45.6494 -130.1687 165.9401 -9.8779 -81.8304 102.3515 164.6948 -15.2834 -15.5675 164.4543 179.9571 0.0386 -0.0614 -179.9798 -179.6509 0.0664 0.3659 -179.9168 106.8254 -71.4783 -73.2605 108.4358 47.9929 169.7094 -70.8745 -131.7088 -9.9923 109.4239 0.5085 -178.984 178.8656 -0.6269 -1.7031 178.9843 179.8775 0.5649 -179.119 0.4905 0.3779 179.9873 -179.5541 0.4637 -0.2457 179.7722 -0.03 179.9056 -179.6355 0.3001 -0.0366 -179.972 179.9451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 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 0 436.7368031999997 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2.35399 2.36682 2.37573 2.38773 2.39337 2.40624 2.41499 2.42305 2.44466 2.46260 2.46655 2.47592 2.48575 2.49281 2.49738 2.51098 2.51684 2.52450 2.53407 2.54025 2.54816 2.55052 2.55859 2.57128 2.57825 2.58703 2.60427 2.61060 2.62558 2.63791 2.65721 2.66104 2.67062 2.67657 2.68094 2.69432 2.69714 2.71415 2.72214 2.73800 2.74742 2.75122 2.75649 2.76136 2.76983 2.78085 2.78503 2.79504 2.81468 2.84954 2.87360 2.87479 2.89577 2.90601 2.91311 2.91820 2.92139 2.92418 2.94770 2.95382 2.96680 2.99754 3.00483 3.01889 3.05002 3.05457 3.06991 3.09111 3.11190 3.15122 3.17278 3.19238 3.19864 3.21223 3.23703 3.25319 3.26746 3.29898 3.31940 3.33264 3.37774 3.41556 3.42212 3.42814 3.43725 3.45438 3.46070 3.48574 3.49483 3.57516 3.76684 3.82803 3.91566 3.96975 4.02793 4.06862 4.11440 4.12288 4.14944 4.15685 4.17946 4.24274 4.25420 4.27596 4.29908 4.33244 4.38465 4.39009 4.41175 4.42939 4.48343 4.50054 4.55207 4.58154 4.61803 4.68434 4.71985 4.78234 4.80324 4.90082 5.61320 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 Cl S F O O 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 H H H H H H H H H H H H H H H H 0.004310 0.022910 -0.280932 -0.524742 -0.654375 -0.647522 -0.568961 -0.374155 -0.422826 -0.540770 -0.243793 -0.065071 -0.130662 0.018016 -0.038786 0.568999 -0.299193 -0.315218 0.530757 0.591185 -0.078990 0.228568 0.387888 -0.062786 -0.381848 -0.110631 0.363628 -0.078946 -0.136828 -0.081204 0.156549 0.109944 0.169440 0.113229 0.110985 0.123385 0.111094 0.113893 0.130482 0.291796 0.153018 0.160769 0.160657 0.140029 0.138557 0.138146 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2889 -6.7750 -16.8046 19.9249 -238.1484 -184.5483 -276.5790 17.8774 59.4427 -31.4077 -5.0565 48.5436 -43.4871 17.8774 59.4427 -31.4077 59.1616 -114.1479 -191.5978 -4.0658 -17.0669 -140.3713 224.5865 -32.8034 0.5338 6.3897 -7997.3430 -3476.8908 -7747.8051 555.8360 3062.1791 339.2696 -336.3387 3536.9227 -837.4653 -1931.6023 -3281.1554 -1741.5244 -386.2401 910.7122 528.0262 0 -2232.3945509 2.688E-9 5.137E-7 -3.7594149,36.0909965,-32.3315815,13.2913831,44.1941679,-23.3508256 C01 [X(C19H16Cl1F1N3O5S1)] 3.510199 -2.5864126 -7.117758 -0.000000152 -0.000000867 -0.000000769 -0.000000001 0.000000435 0.000000486 -0.000000942 0.000000007 -0.000000165 0.000000653 -0.000000360 -0.000000148 0.000000690 0.000000394 0.000000682 0.000001198 0.000000296 0.000000558 0.000000335 -0.000000280 -0.000000242 -0.000000705 -0.000000732 -0.000000481 0.000000712 -0.000000410 0.000000303 0.000000207 -0.000000160 -0.000000088 -0.000000779 -0.000000633 -0.000000798 0.000000295 0.000000255 0.000000260 0.000000041 0.000000524 0.000000317 0.000000684 0.000000605 0.000000595 0.000000599 0.000000015 0.000000130 0.000000389 0.000000171 -0.000000181 0.000000487 0.000000749 0.000000835 0.000000084 0.000000747 0.000000590 0.000000927 0.000000573 0.000000302 0.000000169 -0.000000400 -0.000000332 -0.000000122 -0.000000392 -0.000000460 -0.000000590 -0.000000203 -0.000000381 -0.000000445 -0.000000446 -0.000000483 -0.000000631 -0.000000473 -0.000000566 0.000000038 -0.000000494 -0.000000471 -0.000000320 -0.000000496 -0.000000394 -0.000000762 0.000000010 -0.000000233 -0.000000441 -0.000000344 -0.000000423 -0.000000825 -0.000000095 -0.000000144 -0.000000811 -0.000000241 -0.000000359 0.000000663 0.000000318 0.000000451 0.000000405 0.000000208 0.000000211 0.000000676 -0.000000160 -0.000000069 0.000000629 0.000000712 0.000000744 0.000000245 0.000000935 0.000000845 0.000000538 0.000000875 0.000000847 -0.000000228 0.000000749 0.000000701 -0.000000162 0.000000454 0.000000384 0.000000060 0.000000660 0.000000638 -0.000000193 -0.000000136 -0.000000066 -0.000000364 -0.000000495 -0.000000563 0.000000048 -0.000000552 -0.000000467 -0.000000123 -0.000000822 -0.000000745 -0.000000361 -0.000000535 -0.000000524 -0.000001065 0.000000157 -0.000000099 -0.000000749 -0.000000124 -0.000000232 436.7368031999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;3;9;10;11;4;5;6;7;8;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0S0F0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6948,-1.0194,.1136;-2.3701,.4068,-.356;.1926,-2.0497,-3.4403;.7869,.6037,2.4661;-3.7146,-.041,4.2813;-3.0095,2.0965,4.0131;1.9102,2.9902,-1.4012;3.4366,.3374,-4.3175;-1.3699,1.3789,1.8603;.7185,1.1831,-.6884;3.0442,-.8621,-3.7073;-1.5154,1.8129,.463;-3.331,.0666,1.2417;-2.3345,.4188,2.4069;.0437,1.8794,.364;-.008,1.1822,1.7542;-4.5845,.9567,1.2546;-3.7238,-1.4121,1.2854;-3.0881,.8866,3.702;1.6366,1.7912,-1.4988;2.2858,.9245,-2.5136;2.3613,-.5058,-2.6432;2.9906,1.3847,-3.602;1.7991,-1.5765,-1.7818;3.3323,2.7357,-4.117;2.3173,-1.908,-.5168;.7155,-2.3414,-2.2342;1.7753,-2.9335,.254;.1516,-3.3709,-1.4934;.6921,-3.6606,-.2422;-2.0572,2.749,.3165;-1.7703,-.4836,2.6677;.4263,2.9006,.3938;-4.3303,2.0199,1.2663;-5.2045,.7557,.3772;-5.1699,.7392,2.1527;-4.4458,-1.6578,.5006;-2.8502,-2.0607,1.173;-4.1793,-1.6087,2.2598;.4867,.2099,-.8332;3.1104,2.8008,-5.1859;2.7709,3.4874,-3.5659;4.4022,2.9303,-3.9842;2.2001,-3.1616,1.2239;-.6883,-3.9223,-1.8992;.2682,-4.4611,.3545; Gaussian 16 GINC-ART GMALLOCI 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 0 436.7368031999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;3;9;10;11;4;5;6;7;8;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0S0F0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6948,-1.0194,.1136;-2.3701,.4068,-.356;.1926,-2.0497,-3.4403;.7869,.6037,2.4661;-3.7146,-.041,4.2813;-3.0095,2.0965,4.0131;1.9102,2.9902,-1.4012;3.4366,.3374,-4.3175;-1.3699,1.3789,1.8603;.7185,1.1831,-.6884;3.0442,-.8621,-3.7073;-1.5154,1.8129,.463;-3.331,.0666,1.2417;-2.3345,.4188,2.4069;.0437,1.8794,.364;-.008,1.1822,1.7542;-4.5845,.9567,1.2546;-3.7238,-1.4121,1.2854;-3.0881,.8866,3.702;1.6366,1.7912,-1.4988;2.2858,.9245,-2.5136;2.3613,-.5058,-2.6432;2.9906,1.3847,-3.602;1.7991,-1.5765,-1.7818;3.3323,2.7357,-4.117;2.3173,-1.908,-.5168;.7155,-2.3414,-2.2342;1.7753,-2.9335,.254;.1516,-3.3709,-1.4934;.6921,-3.6606,-.2422;-2.0572,2.749,.3165;-1.7703,-.4836,2.6677;.4263,2.9006,.3938;-4.3303,2.0199,1.2663;-5.2045,.7557,.3772;-5.1699,.7392,2.1527;-4.4458,-1.6578,.5006;-2.8502,-2.0607,1.173;-4.1793,-1.6087,2.2598;.4867,.2099,-.8332;3.1104,2.8008,-5.1859;2.7709,3.4874,-3.5659;4.4022,2.9303,-3.9842;2.2001,-3.1616,1.2239;-.6883,-3.9223,-1.8992;.2682,-4.4611,.3545; 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 1 2 2 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 22 23 24 24 25 25 25 26 27 28 28 29 29 30 26 12 13 27 16 19 19 20 11 23 12 14 16 15 20 40 22 15 31 14 17 18 19 32 16 33 34 35 36 37 38 39 21 22 23 24 25 26 27 41 42 43 28 29 30 44 30 45 46 1.7563 1.838 1.8952 1.3465 1.2139 1.2603 1.2517 1.2337 1.4019 1.3445 1.4703 1.4666 1.3801 1.431 1.3673 1.0108 1.3136 1.5637 1.0914 1.5732 1.5374 1.5305 1.5697 1.0958 1.5561 1.0909 1.0932 1.0929 1.094 1.0944 1.0939 1.0935 1.4841 1.4381 1.3759 1.4848 1.4857 1.4066 1.4014 1.0936 1.0881 1.0955 1.3927 1.3881 1.3958 1.0831 1.3934 1.0835 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A86 A87 12 11 12 12 14 15 15 20 8 2 2 2 9 9 15 2 2 2 14 14 17 9 9 9 13 13 19 10 10 10 12 12 16 4 4 9 13 13 13 34 34 35 13 13 13 37 37 38 5 5 6 7 7 10 20 20 22 11 11 21 8 8 21 22 22 26 23 23 23 41 41 42 1 1 24 3 3 24 26 26 30 27 27 30 28 28 29 2 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 13 23 14 16 16 20 40 40 22 9 15 31 15 31 31 14 17 18 17 18 18 13 19 32 19 32 32 12 16 33 16 33 33 9 15 15 34 35 36 35 36 36 37 38 39 38 39 39 6 14 14 10 21 21 22 23 23 21 24 24 21 25 25 26 27 27 41 42 43 42 43 43 24 28 28 24 29 29 30 44 44 30 45 45 29 46 46 89.8533 110.0003 118.8341 93.8231 125.7581 122.4168 117.7572 119.82 105.4256 104.1069 117.9016 111.4354 88.5149 115.4565 116.7403 105.2487 108.4539 109.1256 112.3706 110.9585 110.4811 106.6881 115.351 106.8069 111.9439 108.5475 107.2317 119.7387 117.044 108.0743 83.7529 112.8192 113.9921 131.998 135.7021 92.1565 111.9374 110.4445 109.1546 108.6236 107.9992 108.5947 111.4564 111.4075 107.8232 108.6693 108.8931 108.5174 128.9309 113.4882 117.5747 122.2941 121.6467 116.0587 131.7112 124.7271 103.5616 111.7192 118.1111 130.1696 109.2906 116.5879 134.121 123.5147 119.9373 116.5277 110.2589 109.5088 110.1273 110.4411 107.8247 108.6487 119.5083 118.6277 121.8621 118.1165 118.7463 123.1337 119.2657 119.8703 120.8628 118.4182 119.5022 122.0796 120.7898 119.484 119.7262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D125 D126 D127 D128 D129 D130 D131 13 13 13 12 12 12 23 11 11 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 40 40 40 15 15 40 40 8 8 2 2 2 9 9 9 31 31 31 2 2 2 17 17 17 18 18 18 2 2 2 14 14 14 18 18 18 2 2 2 14 14 14 17 17 17 9 9 13 13 32 32 10 10 12 12 33 33 7 7 10 10 20 20 23 23 20 20 22 22 11 11 21 21 8 8 8 21 21 21 22 22 27 27 22 22 26 26 1 1 24 24 3 3 24 24 26 26 44 44 27 27 45 45 2 2 2 2 2 2 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 12 12 12 13 13 13 11 23 23 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 22 22 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 9 15 31 14 17 18 22 21 25 2 15 31 2 15 31 13 19 32 13 19 32 4 15 4 15 12 16 33 12 16 33 7 21 7 21 21 24 10 16 33 10 16 33 10 16 33 9 19 32 9 19 32 9 19 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5 6 5 6 5 6 4 9 4 9 4 9 22 23 22 23 11 24 11 24 8 25 8 25 26 27 26 27 41 42 43 41 42 43 1 28 1 28 3 29 3 29 30 44 30 44 30 45 30 45 29 46 29 46 28 46 28 46 34.077 129.9793 -91.008 -34.4879 85.9656 -153.6275 0.4861 -0.5421 179.6848 -26.8403 -145.2747 95.6372 108.017 -10.4174 -129.5055 1.0631 -123.9482 117.0041 -118.2929 116.6958 -2.3519 -165.5981 10.4724 -35.5259 140.5446 128.8756 -132.4435 -2.1408 -50.2281 48.4528 178.7555 -2.3515 177.9127 176.7343 -3.0015 -0.2497 179.6797 21.725 -95.9355 150.6292 126.9231 9.2626 -104.1727 -115.1466 127.1929 13.7576 24.5352 151.5975 -90.2352 -93.304 33.7583 151.9257 142.4446 -90.4931 27.6742 -62.8358 58.333 177.6563 53.0879 174.2567 -66.42 177.6033 -61.2279 58.0954 -66.5787 54.9897 173.9611 177.8949 -60.5367 58.4347 52.5759 174.1443 -66.8843 -167.5571 13.2671 70.2031 -108.9727 -48.7446 132.0796 45.6494 -130.1687 165.9401 -9.8779 -81.8304 102.3515 164.6948 -15.2834 -15.5675 164.4543 179.9571 0.0386 -0.0614 -179.9798 -179.6509 0.0664 0.3659 -179.9168 106.8254 -71.4783 -73.2605 108.4358 47.9929 169.7094 -70.8745 -131.7088 -9.9923 109.4239 0.5085 -178.984 178.8656 -0.6269 -1.7031 178.9843 179.8775 0.5649 -179.119 0.4905 0.3779 179.9873 -179.5541 0.4637 -0.2457 179.7722 -0.03 179.9056 -179.6355 0.3001 -0.0366 -179.972 179.9451 0.0097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00212 0.00300 0.00316 0.00367 0.00407 0.00426 0.00549 0.00629 0.00937 0.01352 0.01368 0.01443 0.01509 0.01719 0.01750 0.01865 0.02032 0.02236 0.02350 0.02520 0.02616 0.02821 0.02858 0.03333 0.03391 0.03563 0.03720 0.04020 0.04280 0.04366 0.04447 0.04528 0.04537 0.04783 0.04891 0.05008 0.05201 0.05488 0.05586 0.05619 0.05860 0.06034 0.06188 0.06577 0.07340 0.07605 0.08263 0.10312 0.10610 0.10867 0.11476 0.12003 0.12212 0.12265 0.12419 0.12605 0.12621 0.12898 0.13516 0.14625 0.14639 0.14706 0.15209 0.15336 0.15683 0.15784 0.15882 0.17086 0.17319 0.17369 0.18134 0.18215 0.18469 0.18858 0.19062 0.19371 0.19941 0.20279 0.20654 0.20867 0.22447 0.23071 0.23317 0.23984 0.24934 0.25585 0.25664 0.26787 0.27824 0.28989 0.29913 0.30542 0.31034 0.32268 0.32662 0.33152 0.33844 0.33856 0.33980 0.34038 0.34166 0.34252 0.34305 0.34563 0.34615 0.34726 0.34769 0.34885 0.35242 0.36443 0.36733 0.36895 0.37086 0.38063 0.38573 0.39527 0.42573 0.43371 0.45442 0.45725 0.46784 0.47058 0.47295 0.48178 0.51848 0.51915 0.56960 0.58586 0.76305 0.78958 0.84427 Angle between quadratic step and forces= 74.45 degrees. 1 2 0.00000600 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 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 A86 A87 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 D125 D126 D127 D128 D129 D130 D131 3.31889 3.47332 3.58146 2.54456 2.29384 2.38167 2.36537 2.33140 2.64915 2.54069 2.77854 2.77152 2.60798 2.70417 2.58383 1.91010 2.48240 2.95494 2.06253 2.97292 2.90519 2.89229 2.96638 2.07067 2.94069 2.06150 2.06587 2.06535 2.06728 2.06803 2.06713 2.06639 2.80456 2.71765 2.60003 2.80590 2.80751 2.65806 2.64823 2.06653 2.05629 2.07018 2.63177 2.62305 2.63776 2.04683 2.63315 2.04757 2.04961 1.56824 1.91987 2.07405 1.63752 2.19489 2.13658 2.05525 2.09125 1.84002 1.81701 2.05777 1.94491 1.54488 2.01510 2.03750 1.83694 1.89288 1.90460 1.96124 1.93659 1.92826 1.86206 2.01325 1.86413 1.95379 1.89451 1.87155 2.08984 2.04280 1.88625 1.46176 1.96907 1.98954 2.30380 2.36845 1.60843 1.95368 1.92762 1.90511 1.89584 1.88494 1.89533 1.94528 1.94443 1.88187 1.89664 1.90054 1.89399 2.25027 1.98074 2.05207 2.13443 2.12314 2.02561 2.29879 2.17690 1.80749 1.94987 2.06143 2.27189 1.90748 2.03484 2.34085 2.15574 2.09330 2.03379 1.92438 1.91129 1.92208 1.92756 1.88190 1.89628 2.08581 2.07044 2.12689 2.06152 2.07251 2.14909 2.08158 2.09213 2.10945 2.06679 2.08571 2.13069 2.10818 2.08539 2.08962 0.59476 2.26857 -1.58839 -0.60193 1.50038 -2.68131 0.00848 -0.00946 3.13609 -0.46845 -2.53552 1.66918 1.88525 -0.18182 -2.26030 0.01855 -2.16330 2.04211 -2.06460 2.03673 -0.04105 -2.89023 0.18278 -0.62004 2.45297 2.24930 -2.31158 -0.03736 -0.87665 0.84566 3.11987 -0.04104 3.10516 3.08460 -0.05239 -0.00436 3.13600 0.37917 -1.67439 2.62898 2.21523 0.16166 -1.81816 -2.00969 2.21993 0.24012 0.42822 2.64588 -1.57490 -1.62846 0.58919 2.65160 2.48613 -1.57940 0.48301 -1.09669 1.01810 3.10069 0.92656 3.04135 -1.15925 3.09976 -1.06863 1.01396 -1.16202 0.95975 3.03619 3.10485 -1.05656 1.01988 0.91762 3.03939 -1.16735 -2.92442 0.23155 1.22527 -1.90193 -0.85075 2.30522 0.79673 -2.27187 2.89620 -0.17240 -1.42821 1.78637 2.87447 -0.26675 -0.27170 2.87027 3.14084 0.00067 -0.00107 -3.14124 -3.13550 0.00116 0.00639 -3.14014 1.86446 -1.24753 -1.27864 1.89256 0.83763 2.96199 -1.23699 -2.29875 -0.17440 1.90981 0.00887 -3.12386 3.12179 -0.01094 -0.02973 3.12387 3.13946 0.00986 -3.12622 0.00856 0.00660 3.14137 -3.13381 0.00809 -0.00429 3.13762 -0.00052 3.13994 -3.13523 0.00524 -0.00064 -3.14110 3.14063 0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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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-0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 3.31889 3.47332 3.58146 2.54456 2.29384 2.38167 2.36537 2.33140 2.64915 2.54069 2.77854 2.77152 2.60798 2.70417 2.58383 1.91010 2.48240 2.95494 2.06253 2.97292 2.90519 2.89229 2.96638 2.07067 2.94069 2.06150 2.06587 2.06535 2.06728 2.06803 2.06713 2.06639 2.80456 2.71765 2.60003 2.80590 2.80751 2.65806 2.64823 2.06653 2.05629 2.07018 2.63177 2.62305 2.63776 2.04683 2.63315 2.04757 2.04961 1.56824 1.91987 2.07405 1.63752 2.19490 2.13658 2.05525 2.09125 1.84002 1.81701 2.05777 1.94491 1.54488 2.01510 2.03750 1.83694 1.89288 1.90460 1.96124 1.93659 1.92826 1.86206 2.01326 1.86413 1.95379 1.89451 1.87155 2.08983 2.04280 1.88625 1.46176 1.96907 1.98954 2.30380 2.36845 1.60843 1.95368 1.92762 1.90511 1.89584 1.88494 1.89533 1.94528 1.94443 1.88187 1.89664 1.90054 1.89399 2.25027 1.98074 2.05207 2.13443 2.12314 2.02561 2.29879 2.17690 1.80749 1.94987 2.06143 2.27189 1.90748 2.03484 2.34085 2.15574 2.09330 2.03379 1.92438 1.91129 1.92208 1.92756 1.88190 1.89628 2.08581 2.07044 2.12689 2.06152 2.07251 2.14909 2.08158 2.09213 2.10945 2.06679 2.08571 2.13069 2.10818 2.08539 2.08962 0.59476 2.26857 -1.58839 -0.60193 1.50039 -2.68130 0.00848 -0.00946 3.13609 -0.46845 -2.53553 1.66918 1.88526 -0.18181 -2.26029 0.01856 -2.16330 2.04211 -2.06460 2.03672 -0.04105 -2.89023 0.18277 -0.62004 2.45297 2.24930 -2.31158 -0.03737 -0.87664 0.84566 3.11987 -0.04104 3.10516 3.08459 -0.05239 -0.00436 3.13600 0.37917 -1.67439 2.62897 2.21522 0.16166 -1.81816 -2.00969 2.21993 0.24011 0.42822 2.64587 -1.57490 -1.62847 0.58919 2.65160 2.48612 -1.57941 0.48300 -1.09669 1.01810 3.10069 0.92656 3.04135 -1.15925 3.09976 -1.06863 1.01396 -1.16202 0.95975 3.03620 3.10485 -1.05656 1.01988 0.91762 3.03939 -1.16735 -2.92443 0.23155 1.22527 -1.90194 -0.85076 2.30522 0.79674 -2.27187 2.89620 -0.17240 -1.42821 1.78638 2.87447 -0.26675 -0.27170 2.87027 3.14084 0.00067 -0.00107 -3.14124 -3.13550 0.00116 0.00639 -3.14014 1.86445 -1.24753 -1.27864 1.89256 0.83762 2.96198 -1.23700 -2.29876 -0.17441 1.90979 0.00888 -3.12386 3.12179 -0.01094 -0.02973 3.12386 3.13946 0.00986 -3.12621 0.00856 0.00660 3.14137 -3.13381 0.00809 -0.00429 3.13762 -0.00052 3.13994 -3.13523 0.00524 -0.00064 -3.14110 3.14063 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.988102e-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 R47 R48 R49 1 2 2 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 22 23 24 24 25 25 25 26 27 28 28 29 29 30 26 12 13 27 16 19 19 20 11 23 12 14 16 15 20 40 22 15 31 14 17 18 19 32 16 33 34 35 36 37 38 39 21 22 23 24 25 26 27 41 42 43 28 29 30 44 30 45 46 1.7563 1.838 1.8952 1.3465 1.2139 1.2603 1.2517 1.2337 1.4019 1.3445 1.4703 1.4666 1.3801 1.431 1.3673 1.0108 1.3136 1.5637 1.0914 1.5732 1.5374 1.5305 1.5697 1.0958 1.5561 1.0909 1.0932 1.0929 1.094 1.0944 1.0939 1.0935 1.4841 1.4381 1.3759 1.4848 1.4857 1.4066 1.4014 1.0936 1.0881 1.0955 1.3927 1.3881 1.3958 1.0831 1.3934 1.0835 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 12 11 12 12 14 15 15 20 8 2 2 2 9 9 15 2 2 2 14 14 17 9 9 9 13 13 19 10 10 10 12 12 16 4 4 9 13 13 13 34 34 35 13 13 13 37 37 38 5 5 6 7 7 10 20 20 22 11 11 21 8 8 21 22 22 26 23 23 23 41 41 42 1 1 24 3 3 24 26 26 30 27 27 30 28 28 29 2 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 13 23 14 16 16 20 40 40 22 9 15 31 15 31 31 14 17 18 17 18 18 13 19 32 19 32 32 12 16 33 16 33 33 9 15 15 34 35 36 35 36 36 37 38 39 38 39 39 6 14 14 10 21 21 22 23 23 21 24 24 21 25 25 26 27 27 41 42 43 42 43 43 24 28 28 24 29 29 30 44 44 30 45 45 29 46 46 89.8533 110.0003 118.8341 93.8231 125.7581 122.4168 117.7572 119.82 105.4256 104.1069 117.9016 111.4354 88.5149 115.4565 116.7403 105.2487 108.4539 109.1256 112.3706 110.9585 110.4811 106.6881 115.351 106.8069 111.9439 108.5475 107.2317 119.7387 117.044 108.0743 83.7529 112.8192 113.9921 131.998 135.7021 92.1565 111.9374 110.4445 109.1546 108.6236 107.9992 108.5947 111.4564 111.4075 107.8232 108.6693 108.8931 108.5174 128.9309 113.4882 117.5747 122.2941 121.6467 116.0587 131.7112 124.7271 103.5616 111.7192 118.1111 130.1696 109.2906 116.5879 134.121 123.5147 119.9373 116.5277 110.2589 109.5088 110.1273 110.4411 107.8247 108.6487 119.5083 118.6277 121.8621 118.1165 118.7463 123.1337 119.2657 119.8703 120.8628 118.4182 119.5022 122.0796 120.7898 119.484 119.7262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 D130 13 13 13 12 12 12 23 11 11 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 40 40 40 15 15 40 40 8 8 2 2 2 9 9 9 31 31 31 2 2 2 17 17 17 18 18 18 2 2 2 14 14 14 18 18 18 2 2 2 14 14 14 17 17 17 9 9 13 13 32 32 10 10 12 12 33 33 7 7 10 10 20 20 23 23 20 20 22 22 11 11 21 21 8 8 8 21 21 21 22 22 27 27 22 22 26 26 1 1 24 24 3 3 24 24 26 26 44 44 27 27 45 2 2 2 2 2 2 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 12 12 12 13 13 13 11 23 23 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 22 22 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 9 15 31 14 17 18 22 21 25 2 15 31 2 15 31 13 19 32 13 19 32 4 15 4 15 12 16 33 12 16 33 7 21 7 21 21 24 10 16 33 10 16 33 10 16 33 9 19 32 9 19 32 9 19 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5 6 5 6 5 6 4 9 4 9 4 9 22 23 22 23 11 24 11 24 8 25 8 25 26 27 26 27 41 42 43 41 42 43 1 28 1 28 3 29 3 29 30 44 30 44 30 45 30 45 29 46 29 46 28 46 28 34.077 129.9793 -91.008 -34.4879 85.9656 -153.6275 0.4861 -0.5421 179.6848 -26.8403 -145.2747 95.6372 108.017 -10.4174 -129.5055 1.0631 -123.9482 117.0041 -118.2929 116.6958 -2.3519 -165.5981 10.4724 -35.5259 140.5446 128.8756 -132.4435 -2.1408 -50.2281 48.4528 178.7555 -2.3515 177.9127 176.7343 -3.0015 -0.2497 179.6797 21.725 -95.9355 150.6292 126.9231 9.2626 -104.1727 -115.1466 127.1929 13.7576 24.5352 151.5975 -90.2352 -93.304 33.7583 151.9257 142.4446 -90.4931 27.6742 -62.8358 58.333 177.6563 53.0879 174.2567 -66.42 177.6033 -61.2279 58.0954 -66.5787 54.9897 173.9611 177.8949 -60.5367 58.4347 52.5759 174.1443 -66.8843 -167.5571 13.2671 70.2031 -108.9727 -48.7446 132.0796 45.6494 -130.1687 165.9401 -9.8779 -81.8304 102.3515 164.6948 -15.2834 -15.5675 164.4543 179.9571 0.0386 -0.0614 -179.9798 -179.6509 0.0664 0.3659 -179.9168 106.8254 -71.4783 -73.2605 108.4358 47.9929 169.7094 -70.8745 -131.7088 -9.9923 109.4239 0.5085 -178.984 178.8656 -0.6269 -1.7031 178.9843 179.8775 0.5649 -179.119 0.4905 0.3779 179.9873 -179.5541 0.4637 -0.2457 179.7722 -0.03 179.9056 -179.6355 0.3001 -0.0366 -179.972 179.9451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 46 46 46 1.00e+00 60 F 0.000000 6.247939 0.000000 5.094845 4.702608 0.000000 4.077293 4.239112 6.502329 0.000000 8.557192 4.849060 8.883951 4.896331 0.000000 8.358294 4.727880 9.110270 4.362797 2.266668 0.000000 4.642853 5.107515 5.701723 4.681157 8.550831 7.369918 0.000000 4.641387 7.029584 4.122061 7.287644 11.190274 10.679167 4.227601 0.000000 5.869711 2.618687 6.503354 2.370622 3.657165 2.799544 4.898215 7.896366 0.000000 3.788419 3.201888 4.277911 3.208037 6.771147 6.069253 2.279049 4.612337 3.300859 0.000000 3.879089 6.492711 3.100544 6.734641 10.496349 10.247162 4.630883 1.401869 7.450157 4.324983 0.000000 5.940503 1.838002 5.750915 3.282573 4.780417 3.862047 4.073828 7.039377 1.470341 2.590898 6.733298 0.000000 7.198183 1.895228 6.230206 4.329620 3.065657 3.450306 6.557642 8.762326 2.439482 4.622804 8.123931 2.636722 0.000000 6.609056 2.763188 6.831519 3.127463 2.372657 2.418659 6.255459 8.861697 1.466624 4.414253 8.243453 2.528414 1.573199 0.000000 4.668590 2.917742 5.471102 2.568832 5.758318 4.762873 2.798808 5.983787 2.118452 1.430987 5.752759 1.563685 3.930099 3.458721 0.000000 4.609685 3.260923 6.121184 1.213850 4.649823 3.866127 4.111569 7.031725 1.380083 2.548386 6.582071 2.082577 3.542566 2.534007 1.556145 0.000000 8.587902 2.792837 7.341690 5.517632 3.303514 3.374759 7.305377 9.786137 3.298273 5.652215 9.280325 3.283082 1.537359 2.584459 4.802555 4.609141 0.000000 7.520790 2.799143 6.170629 5.079774 3.294790 4.501146 7.638016 9.258714 3.696062 5.510373 8.428211 3.994165 1.530534 2.557346 5.086928 4.555969 2.520439 0.000000 7.906768 4.148916 8.390333 4.077189 1.260324 1.251702 7.446523 10.353074 2.566420 5.818408 9.775540 3.717844 2.604754 1.569739 4.683650 3.656261 2.869461 3.395279 0.000000 3.838688 4.390383 4.539524 4.225297 8.087138 7.215256 1.233723 3.646726 4.526885 1.367304 3.728138 3.712722 5.929731 5.736507 2.452551 3.695675 6.854099 6.837112 7.084474 0.000000 3.558933 5.157584 3.753211 5.210361 9.116396 8.485979 2.376135 2.218753 5.718603 2.419702 2.278593 4.909107 6.810852 6.768673 3.770898 4.852106 7.835909 7.483831 8.216766 1.484112 0.000000 3.105130 5.333844 2.778964 5.460318 9.223966 8.939969 3.737424 2.161134 6.144566 3.061423 1.313628 5.482139 6.915394 6.957659 4.483696 5.272613 8.097848 7.299559 8.479197 2.666651 1.438116 0.000000 4.481212 6.342645 4.432852 6.502987 10.446961 9.720966 2.930694 1.344474 6.989359 3.700318 2.249919 6.083758 8.072278 8.086819 4.965688 6.141845 9.008384 8.763065 9.515663 2.534186 1.375877 2.211149 0.000000 2.737985 4.831969 2.357021 4.880831 8.337811 8.378122 4.583936 3.574163 5.660529 3.158851 2.401747 5.245263 6.177281 6.213897 4.430449 4.835216 7.509039 6.319513 7.747466 3.383500 2.650977 1.484819 3.674481 0.000000 5.668334 7.217035 5.763342 7.373092 11.309321 10.330795 3.076234 2.408907 7.725301 4.582382 3.632525 6.732677 8.957671 8.946629 5.623831 6.931296 9.731088 9.807053 10.284866 3.259222 2.635596 3.690815 1.485672 5.138039 0.000000 1.756283 5.230238 3.616811 4.189109 7.930404 8.057908 4.994014 4.554101 5.481761 3.484257 3.435300 5.430869 6.236567 5.966675 4.504352 4.484853 7.679720 6.323644 7.404501 3.887375 3.465701 2.547455 4.562166 1.406584 5.962823 0.000000 4.016993 4.538815 1.346523 5.547268 8.207910 8.520481 5.526969 4.349736 5.912249 3.848533 3.127444 5.432301 5.852730 6.201704 5.001699 5.370928 7.151103 5.740945 7.754107 4.297376 3.634557 2.499081 4.574974 1.401381 6.014083 2.388119 0.000000 2.714375 5.358549 4.115088 4.287458 7.397645 7.894649 6.152077 5.861491 5.573997 4.353259 4.646742 5.779315 6.004241 5.723951 5.116101 4.729682 7.522057 5.798171 7.080610 5.041264 4.775383 3.825015 5.915418 2.446659 7.325936 1.392671 2.768586 0.000000 4.546015 4.682213 2.353211 5.646125 7.706002 8.378837 6.600360 5.702471 6.010198 4.659134 4.422934 5.785969 5.605803 5.979493 5.570166 5.594888 6.979166 5.155270 7.457451 5.371424 4.903686 3.796541 5.926342 2.452966 7.368209 2.789992 1.388058 2.425112 0.000000 4.014859 5.092547 3.615581 5.052607 7.278944 8.059359 6.860107 6.334409 5.836904 4.864275 5.036949 5.943881 5.681515 5.728869 5.610704 5.284789 7.169509 5.185517 7.108035 5.673961 5.359377 4.301652 6.482803 2.817653 7.930825 2.405942 2.389389 1.395843 1.393401 0.000000 6.879423 2.456777 6.496357 4.160771 5.123498 3.872601 4.329980 7.580989 2.175482 3.341603 7.433388 1.091445 3.110254 3.142625 2.274245 2.953104 3.237161 4.585873 3.999088 4.225708 5.495496 6.235104 6.534250 6.163053 6.978776 6.443408 6.332894 6.854356 6.753259 6.996687 0.000000 6.056176 3.208680 6.604060 2.786057 2.565139 3.162626 6.493751 8.750930 2.069062 4.498341 7.997698 3.193618 2.184561 1.095754 3.765826 2.591284 3.462783 2.566931 2.164218 5.843055 6.729127 6.728769 8.091098 5.807970 9.079246 5.373861 5.801683 4.939582 5.417069 4.962322 4.007447 0.000000 5.111452 3.821115 6.265845 3.114496 6.396289 5.054734 2.330619 6.150460 2.773540 2.050958 6.150640 2.226723 4.782080 4.223009 1.090901 2.234318 5.443134 6.051219 5.229883 2.505490 3.976930 4.956905 4.983994 5.163514 5.368395 5.246618 5.870971 5.989611 6.554991 6.597321 2.489368 4.631210 0.000000 8.658331 3.012684 7.692196 5.443414 3.703570 3.048781 6.855662 9.712539 3.086657 5.478225 9.350143 2.934532 2.194164 2.801313 4.468287 4.429611 1.093213 3.485150 2.959698 6.580365 7.698096 8.151094 8.814701 7.732610 9.391893 7.924477 7.532179 7.927082 7.534095 7.730958 2.569140 3.845080 4.915503 0.000000 9.078363 2.948431 7.181376 6.346920 4.253975 4.453635 7.666417 9.842921 4.158342 6.033199 9.345646 3.838495 2.175268 3.531240 5.367144 5.392671 1.092935 2.777829 3.943351 7.168783 8.030591 8.243507 9.131756 7.690897 9.848613 8.029399 7.173388 7.895744 7.015331 7.393047 3.725852 4.309952 6.025503 1.775597 0.000000 9.264621 3.774059 8.235059 5.966636 2.694003 3.157657 8.235608 10.774833 3.864586 6.553040 10.216435 4.166935 2.159600 2.864765 5.628659 5.196179 1.093957 2.733374 2.599216 7.795436 8.797596 9.015002 10.006382 8.331220 10.750987 8.378074 7.960719 8.082700 7.648829 7.710843 4.135207 3.649374 6.251690 1.769448 1.775880 0.000000 8.174748 3.050487 6.099095 6.029890 4.176463 5.338108 8.100617 9.451305 4.531224 6.012852 8.627841 4.542525 2.183005 3.521947 5.717228 5.415842 2.724598 1.094352 4.308878 7.272479 7.814687 7.586021 9.021557 6.649377 10.056080 6.843774 5.880945 6.355363 5.295876 5.564257 5.015899 3.637826 6.672966 3.758351 2.532986 2.999908 0.000000 6.711409 2.942334 5.526434 4.690377 3.806294 5.037178 7.402661 8.684485 3.807159 5.169353 7.745822 4.158153 2.182035 2.817141 4.955160 4.351080 3.481231 1.093878 3.890855 6.488982 6.991542 6.643874 8.293756 5.529976 9.445275 5.438896 4.939861 4.796001 4.223362 4.136462 4.949263 2.426420 5.996408 4.341702 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8.015989 7.776778 8.487519 7.548702 9.812572 6.192497 9.879456 10.211135 11.254716 10.455215 9.979884 11.314668 5.704556 0.000000 5.890914 6.798693 6.109282 6.974015 10.774461 9.632628 2.382004 3.306146 7.143899 4.219259 4.360410 6.116244 8.488099 8.435344 5.046459 6.429598 9.151078 9.472069 9.690935 2.904539 2.812636 4.118805 2.114478 5.456257 1.088139 6.213884 6.322382 7.537241 7.628350 8.152457 6.239282 8.674575 4.639011 8.713775 9.306795 10.164225 9.751433 9.210589 10.402607 4.840123 1.791951 0.000000 5.735141 8.086674 6.543449 7.751761 11.959461 10.935452 3.589673 2.786816 8.359538 5.242571 4.037695 7.486270 9.762827 9.619572 6.245565 7.445481 10.587689 10.613921 10.925153 3.888839 3.265644 4.215409 2.127773 5.651361 1.095491 6.306963 6.666634 7.697129 7.998482 8.438426 7.762251 9.695425 5.913989 10.229956 10.772101 11.579621 10.929356 10.203097 11.542612 5.714882 1.769010 1.773837 0.000000 2.838247 6.009689 5.198189 4.209241 7.353236 7.909912 6.694737 6.669232 5.810866 4.972710 5.506018 6.255336 6.404321 5.897601 5.549869 4.901589 7.936730 6.177181 7.105955 5.679858 5.538246 4.693973 6.677012 3.421558 8.036453 2.148313 3.851679 1.083136 3.409390 2.161645 7.340469 5.002059 6.370621 8.336380 8.419623 8.390257 6.852230 5.169154 6.646977 4.305161 8.801299 8.214378 8.311627 0.000000 5.629308 4.893953 2.580205 6.458832 7.900716 8.750293 7.401534 6.403714 6.534583 5.432240 5.154125 6.257472 5.723626 6.332232 6.270332 6.313914 6.995028 5.065255 7.762567 6.181339 5.719624 4.639607 6.678130 3.420982 8.087792 3.873190 2.140569 3.418037 1.083525 2.172391 7.161595 5.818218 7.283633 7.654622 6.889232 7.630979 5.000559 4.192574 5.902307 4.426265 8.392367 8.345472 8.787319 4.321443 0.000000 4.862578 5.582278 4.496734 5.511829 7.128829 8.193292 7.829446 7.408864 6.249512 5.757298 6.095591 6.523455 5.851621 5.899147 6.344463 5.820836 7.328756 5.108739 7.146231 6.663192 6.426596 5.386217 7.565573 3.902250 9.009783 3.387648 3.375577 2.148257 2.148651 1.084606 7.575848 5.032605 7.363445 7.998751 7.560792 7.736251 5.486487 4.019478 5.616686 4.824571 9.565968 9.209261 9.515522 2.485343 2.506780 0.000000 0.2335005 0.0925752 0.0852431 1 -2232.39455093 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.93D-14 1.00D-09 XBig12= 2.51D+02 3.99D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.93D-14 1.00D-09 XBig12= 6.22D+01 1.64D+00. 138 vectors produced by pass 2 Test12= 4.93D-14 1.00D-09 XBig12= 5.88D-01 6.62D-02. 138 vectors produced by pass 3 Test12= 4.93D-14 1.00D-09 XBig12= 2.75D-03 4.37D-03. 138 vectors produced by pass 4 Test12= 4.93D-14 1.00D-09 XBig12= 7.82D-06 2.33D-04. 120 vectors produced by pass 5 Test12= 4.93D-14 1.00D-09 XBig12= 1.14D-08 8.17D-06. 49 vectors produced by pass 6 Test12= 4.93D-14 1.00D-09 XBig12= 1.26D-11 2.65D-07. 3 vectors produced by pass 7 Test12= 4.93D-14 1.00D-09 XBig12= 1.36D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 862 with 141 vectors. Isotropic polarizability for W= 0.000000 332.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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3.05457 3.06991 3.09111 3.11190 3.15122 3.17278 3.19238 3.19864 3.21223 3.23703 3.25319 3.26746 3.29898 3.31940 3.33264 3.37774 3.41556 3.42212 3.42814 3.43725 3.45438 3.46070 3.48574 3.49483 3.57516 3.76684 3.82803 3.91566 3.96975 4.02793 4.06862 4.11440 4.12288 4.14944 4.15685 4.17946 4.24274 4.25420 4.27596 4.29908 4.33244 4.38465 4.39009 4.41175 4.42939 4.48343 4.50054 4.55207 4.58154 4.61803 4.68434 4.71985 4.78234 4.80324 4.90082 5.61320 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 Cl S F O O 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 H H H H H H H H H H H H H H H H 0.004310 0.022911 -0.280932 -0.524741 -0.654375 -0.647522 -0.568961 -0.374155 -0.422826 -0.540771 -0.243793 -0.065071 -0.130663 0.018016 -0.038786 0.568999 -0.299192 -0.315218 0.530757 0.591185 -0.078990 0.228568 0.387889 -0.062786 -0.381848 -0.110631 0.363628 -0.078946 -0.136828 -0.081204 0.156549 0.109944 0.169440 0.113229 0.110985 0.123385 0.111094 0.113893 0.130482 0.291797 0.153018 0.160769 0.160657 0.140029 0.138557 0.138146 -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 28 29 30 Cl S F O O 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 0.004310 0.022911 -0.280932 -0.524741 -0.654375 -0.647522 -0.568961 -0.374155 -0.422826 -0.248974 -0.243793 0.091479 -0.130663 0.127961 0.130654 0.568999 0.048407 0.040252 0.530757 0.591185 -0.078990 0.228568 0.387889 -0.062786 0.092596 -0.110631 0.363628 0.061083 0.001729 0.056942 -1.00000 327.093 64.749 329.694 -31.453 -33.172 341.181 374.008 68.752 400.532 -18.098 -31.559 405.638 -5.9382 -0.0019 -0.0017 -0.0013 3.1331 7.2489 15.8653 22.7631 32.0583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7575 22.2398 31.8890 36.3309 45.7349 50.8982 54.0205 60.8358 71.2541 75.5261 87.3253 117.5129 127.7963 132.3016 144.7891 167.5891 201.4436 215.0407 221.4342 232.5936 239.1900 256.1532 273.3470 280.6640 287.3787 303.4823 307.9229 311.1461 350.3144 354.7272 373.2000 378.4513 389.0292 413.2933 435.4163 460.7951 488.3879 500.2908 512.1133 524.7236 533.8194 551.7303 569.0272 572.5308 582.2616 620.0987 643.1929 666.0759 690.8158 693.5544 715.8522 732.7961 740.1499 763.9062 778.9890 782.6752 790.8517 802.9839 830.5242 866.3192 889.7877 902.2506 903.5691 926.5911 927.8326 958.0762 962.9733 983.5093 990.7210 1004.0073 1016.2153 1028.6179 1037.6717 1067.1028 1085.2421 1098.5099 1115.4210 1149.8282 1163.4551 1174.7272 1186.2791 1192.5074 1207.3703 1216.4962 1226.8705 1236.5062 1270.9432 1283.5783 1287.5742 1292.6454 1309.6726 1332.1779 1346.2559 1350.2325 1363.1991 1384.7553 1403.6813 1407.5889 1423.4591 1430.8339 1467.0407 1474.8818 1484.1265 1486.6230 1496.6229 1499.6374 1504.9075 1516.7476 1538.3743 1557.3597 1616.8825 1631.6054 1654.0082 1721.7414 1722.3044 1835.8294 3046.8721 3055.1675 3059.5659 3061.1463 3111.9427 3121.9267 3123.0749 3131.0539 3135.4217 3136.8552 3139.1501 3191.5086 3214.1709 3232.6189 3236.8055 3617.2429 6.7690 6.9478 10.9368 7.9636 3.4923 6.2259 1.6746 8.1692 4.8053 5.8770 6.2563 9.2641 9.8059 7.8644 7.6607 5.9944 5.5315 9.9715 4.9716 4.2658 2.9806 3.7728 1.3196 5.7580 4.5872 4.3975 6.3465 1.1513 7.7089 3.7132 8.2655 3.6320 6.3623 7.8843 7.5396 5.3940 4.9957 1.7355 3.9840 4.4419 4.2281 7.1520 5.3235 4.6490 4.9105 3.8698 5.3102 5.5903 5.6699 6.3018 6.6625 6.3137 4.6913 6.1097 6.0080 7.9454 1.5097 7.1016 6.3551 5.0343 5.0784 1.3881 7.8449 5.0531 5.3323 1.8877 1.9482 3.7099 1.2915 5.2525 2.1147 1.9248 1.9713 1.5553 2.7129 3.1246 3.1072 1.8059 2.7833 1.7200 2.1247 1.9953 1.9729 2.2221 2.3161 1.8228 1.2845 1.6255 3.0067 2.5735 2.6192 9.4517 3.9433 1.5970 2.1610 4.0196 1.2488 1.4240 1.2463 3.7225 1.1079 3.2723 1.0465 1.0938 3.7105 1.0514 1.0509 1.0499 6.4938 2.0386 6.6026 8.0136 7.9228 9.5508 11.4538 12.7731 1.0344 1.0368 1.0404 1.0821 1.0881 1.0995 1.1038 1.1027 1.1033 1.1031 1.0844 1.1003 1.0890 1.0927 1.0970 1.0781 0.0008 0.0020 0.0066 0.0062 0.0043 0.0095 0.0029 0.0178 0.0144 0.0198 0.0281 0.0754 0.0944 0.0811 0.0946 0.0992 0.1323 0.2717 0.1436 0.1360 0.1005 0.1459 0.0581 0.2672 0.2232 0.2386 0.3545 0.0657 0.5574 0.2753 0.6783 0.3065 0.5673 0.7935 0.8422 0.6748 0.7021 0.2559 0.6156 0.7206 0.7099 1.2827 1.0156 0.8979 0.9809 0.8767 1.2943 1.4613 1.5942 1.7860 2.0116 1.9976 1.5142 2.1006 2.1480 2.8677 0.5563 2.6979 2.5827 2.2261 2.3689 0.6658 3.7737 2.5562 2.7046 1.0209 1.0644 2.1143 0.7469 3.1195 1.2867 1.1999 1.2506 1.0435 1.8825 2.2215 2.2777 1.4067 2.2198 1.3984 1.7617 1.6718 1.6945 1.9374 2.0540 1.6420 1.2224 1.5779 2.9368 2.5335 2.6469 9.8829 4.2108 1.7154 2.3661 4.5413 1.4498 1.6624 1.4879 4.4902 1.4049 4.1939 1.3580 1.4242 4.8968 1.3931 1.4023 1.4231 9.0547 2.9131 10.1700 12.5693 12.7705 16.6811 20.0179 25.3636 5.6580 5.7016 5.7379 5.9742 6.2085 6.3139 6.3431 6.3695 6.3904 6.3952 6.2960 6.6033 6.6282 6.7278 6.7715 8.3114 1.3802 4.6238 4.6628 2.1854 1.8142 1.1440 2.6009 1.3115 7.5634 1.0394 0.6669 14.5641 3.0127 6.2690 12.7291 5.5530 14.2738 6.5744 2.6776 2.7041 1.0200 35.8746 4.5833 9.6759 1.4817 0.3936 2.3717 1.2978 3.1299 0.4509 2.7294 2.7796 13.1072 8.4566 8.0305 7.6487 25.2734 53.8961 62.3608 27.8029 29.1711 8.8239 0.5092 10.8093 17.9508 36.1308 2.3922 57.0572 10.5472 6.2951 2.0172 19.3142 3.4367 2.2520 42.9399 14.0969 76.1665 34.3475 27.5023 13.3594 38.6840 3.3230 151.5037 12.6516 22.4136 1.7418 2.4943 2.0791 0.8766 20.4343 13.1049 18.1042 16.7565 10.0172 7.7203 35.6927 92.6018 82.9226 4.8405 9.1362 35.6854 5.0197 38.4792 78.6999 14.0346 146.8789 15.6080 10.2479 76.0209 25.8627 65.8855 7.8285 455.5755 133.0366 48.6134 268.8046 21.4470 3.3967 28.9643 67.2563 6.0611 75.5247 2.7681 33.4649 149.3565 3.3739 6.7657 13.5336 16.0981 526.7837 96.8478 296.4428 103.2326 402.7342 845.5771 805.5968 30.9136 31.6971 13.6098 29.2162 39.4403 7.7344 36.9384 18.2356 24.9769 29.0844 15.6002 0.3197 5.0384 1.1343 1.3152 136.8939 -0.10 -0.04 0.06 0.02 -0.10 0.01 -0.01 0.08 -0.06 0.05 0.21 -0.02 0.14 -0.05 0.05 -0.00 -0.01 -0.02 -0.04 0.04 -0.08 0.11 -0.03 0.07 -0.00 0.04 -0.04 -0.03 0.05 -0.05 0.06 -0.02 0.06 -0.04 -0.02 -0.05 0.06 -0.09 0.04 0.07 -0.01 0.01 -0.05 0.06 -0.08 0.01 0.12 -0.04 0.02 -0.15 0.03 0.13 -0.11 0.09 0.07 -0.03 0.01 -0.02 0.03 -0.05 0.02 0.01 -0.00 0.01 0.01 0.02 0.09 -0.01 0.03 -0.05 0.02 -0.00 0.14 -0.03 0.03 -0.11 0.00 0.02 -0.06 0.06 -0.04 -0.17 0.02 -0.00 -0.13 0.08 -0.06 -0.18 0.06 -0.04 -0.10 -0.06 -0.08 0.13 0.03 0.01 -0.10 0.08 -0.13 -0.03 -0.14 -0.00 0.02 -0.20 0.05 0.05 -0.15 0.05 0.13 -0.17 0.11 0.16 -0.07 0.09 0.16 -0.10 0.10 0.00 0.03 -0.01 0.27 -0.06 0.01 0.08 -0.01 -0.05 0.13 -0.02 0.15 -0.21 0.01 0.01 -0.13 0.11 -0.09 -0.23 0.07 -0.06 0.06 0.00 -0.03 0.04 0.07 -0.07 -0.14 0.07 0.15 0.03 -0.02 -0.02 0.01 -0.16 -0.11 0.02 -0.15 0.01 0.07 0.02 0.01 -0.06 -0.06 -0.02 0.02 -0.03 -0.02 0.02 0.04 0.00 -0.08 -0.04 0.01 0.03 0.04 0.00 0.04 -0.03 -0.09 0.03 -0.06 -0.07 0.03 0.04 0.01 0.03 -0.00 -0.01 0.02 -0.06 -0.05 0.08 -0.04 -0.17 0.02 -0.13 -0.05 0.04 0.03 0.01 -0.00 0.00 -0.00 -0.04 -0.00 0.02 -0.02 -0.03 -0.03 -0.05 0.04 0.07 -0.01 -0.05 -0.06 -0.01 0.05 0.05 -0.10 0.07 0.14 -0.02 0.10 0.11 -0.12 0.12 0.19 -0.08 0.13 0.18 0.03 0.04 0.04 0.04 -0.07 -0.10 0.04 0.04 0.03 0.00 -0.05 -0.00 0.03 -0.03 -0.07 0.03 -0.11 -0.07 0.09 -0.01 -0.19 0.09 -0.01 -0.20 0.08 -0.10 -0.18 -0.01 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