Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 1-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 40 40 (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 301.18790319999977 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;5;6;7;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1109,-2.6635,-.3503;2.8988,-2.297,-.2189;5.233,-1.1914,-.6774;5.6358,.575,.7183;-3.0806,-.0884,-.0133;-5.8499,.5568,.2392;1.5423,1.5161,.2831;-3.8982,-.7432,1.017;-3.5809,1.2032,-.4964;-5.3663,-.7768,.5936;-5.0609,1.101,-.8646;-1.7056,-.3487,-.0262;.59,.4821,.1254;-.7988,.7042,.133;1.0295,-.8505,-.0506;-1.2467,-1.6502,-.1973;.1209,-1.9057,-.2101;1.07,2.8864,.4647;2.4852,-1.154,-.0691;2.8903,1.2068,.2597;3.4169,-.0124,.1003;.9126,3.5996,-.8622;4.8738,-.1493,.1021;-5.6762,1.1494,1.0385;-3.5509,-1.7754,1.0614;-3.8308,-.1071,1.8996;-3.5042,1.8867,.3492;-3.0322,1.4095,-1.4154;-5.9461,-1.0755,1.4669;-5.4229,-1.3619,-.3243;-5.1422,.3706,-1.6696;-5.4265,2.1172,-1.0117;-1.1814,1.7162,.2654;.4784,-2.9266,-.3443;.0744,2.7997,.8999;1.8607,3.4006,1.011;3.6162,2.0109,.3799;.8178,2.8641,-1.661;.0196,4.224,-.8354;1.7871,4.224,-1.0451; g16 Output=mol.log NProcShared=48 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 23 8 9 12 10 11 24 13 18 20 10 25 26 11 27 28 29 30 31 32 14 16 14 15 33 17 19 17 34 22 35 36 21 21 37 23 38 39 40 1.3405 1.2247 1.35 1.2186 1.4693 1.4669 1.3995 1.4622 1.4619 1.01 1.4145 1.4607 1.3832 1.5283 1.09 1.09 1.5285 1.09 1.09 1.09 1.09 1.09 1.09 1.3987 1.3906 1.4065 1.4142 1.09 1.4016 1.4871 1.3913 1.09 1.5146 1.09 1.09 1.4832 1.3376 1.09 1.4633 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 11 13 13 18 5 5 5 10 10 25 5 5 5 11 11 27 6 6 6 8 8 29 6 6 6 9 9 31 5 5 14 7 7 14 12 12 13 13 13 17 1 1 12 15 15 16 7 7 7 22 22 35 2 2 15 7 7 21 19 19 20 18 18 18 38 38 39 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 24 24 24 10 10 10 24 24 24 18 18 20 20 13 13 13 20 20 20 13 13 18 18 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 16 16 5 5 14 14 7 7 15 15 7 7 14 14 13 13 19 19 13 13 17 17 1 1 12 12 7 7 7 35 35 35 36 36 36 2 2 15 15 7 7 37 37 19 19 20 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 18 18 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 10 25 26 10 25 26 11 27 28 11 27 28 14 16 14 16 8 29 30 8 29 30 9 31 32 9 31 32 14 15 14 15 22 35 36 22 35 36 21 37 21 37 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 13 33 13 33 1 17 1 17 12 33 12 33 17 19 17 19 16 34 16 34 2 21 2 21 15 34 15 34 38 39 40 38 39 40 38 39 40 20 23 20 23 19 23 19 23 3 4 3 4 49.2262 165.03 -66.5777 -159.1483 -43.3444 85.0478 -49.174 66.653 -165.0009 159.7032 -84.4698 43.8763 -120.0044 60.0167 30.4492 -149.5297 59.5567 175.5332 -56.42 -55.7689 60.2077 -171.7456 -59.5114 56.4755 -175.4986 55.8188 171.8058 -60.1684 0.0535 -179.9577 -179.8516 0.1372 -89.9997 25.9054 154.0953 89.903 -154.1919 -26.002 -0.1329 179.8668 179.9649 -0.0353 -53.3921 -168.3844 61.6001 -168.3226 76.6851 -53.3303 61.5381 -53.4542 176.5304 53.3301 -61.6644 168.3245 -61.585 -176.5795 53.4095 168.245 53.2505 -76.7606 -179.9924 0.0077 -0.0136 179.9865 -0.0249 179.9795 179.9963 0.0007 -179.9836 0.0162 0.0274 -179.9728 179.981 -0.0251 -0.0296 179.9643 0.0178 -179.9824 -179.9761 0.0237 179.9687 -0.0948 -0.0373 179.8993 -179.9985 0.0017 -0.0028 179.9974 21.1503 141.1505 -98.8499 -93.9482 26.0519 146.0516 136.2488 -103.7511 16.2486 -179.9582 0.0448 0.1051 -179.8918 0.0067 -179.9961 -179.993 0.0041 30.0128 -150.0035 -149.9842 29.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 40 1.00e+00 60 F Berny optimization. local minimum Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00210 0.00578 0.00653 0.00812 0.00965 0.01249 0.01309 0.01401 0.01602 0.01699 0.01725 0.01907 0.01989 0.02055 0.02117 0.02134 0.02179 0.02296 0.02441 0.02686 0.02768 0.02906 0.02979 0.04174 0.04395 0.04410 0.04613 0.04651 0.05329 0.05418 0.05524 0.05614 0.05810 0.05878 0.06086 0.07265 0.08451 0.08961 0.08979 0.09229 0.09468 0.09622 0.09877 0.11881 0.12452 0.12719 0.13107 0.14087 0.15388 0.15876 0.15932 0.16021 0.16070 0.16336 0.16780 0.20029 0.21275 0.22094 0.22962 0.23156 0.23563 0.24373 0.24881 0.24965 0.25274 0.25491 0.25897 0.27486 0.27976 0.28542 0.29747 0.30254 0.31380 0.32224 0.33215 0.33609 0.34228 0.34663 0.34718 0.34777 0.34794 0.34804 0.34811 0.34812 0.34813 0.34814 0.34815 0.34837 0.34930 0.35002 0.35092 0.35326 0.35783 0.36043 0.36406 0.37132 0.39177 0.41029 0.42309 0.43188 0.44160 0.45761 0.45976 0.46135 0.46501 0.49518 0.53049 0.53755 0.55791 0.55813 0.70207 0.89792 0.93095 -1.74576277e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.57226 2.35412 2.37330 2.39273 2.79311 2.77030 2.65075 2.77274 2.77082 1.92738 2.63509 2.78666 2.57425 2.89456 2.05800 2.08691 2.90138 2.08887 2.06757 2.06898 2.07416 2.07387 2.06884 2.64197 2.68273 2.66666 2.66843 2.04005 2.66022 2.80886 2.58823 2.04817 2.89049 2.06503 2.06275 2.75692 2.59093 2.04872 2.91952 2.06581 2.06756 2.06708 1.95013 2.04156 2.05209 1.92547 1.89425 1.89512 2.13102 2.08013 2.07096 1.92385 1.90943 1.91557 1.92105 1.91021 1.88328 1.91936 1.94519 1.90124 1.90857 1.90859 1.88021 1.98548 1.90366 1.88524 1.90860 1.89929 1.87861 1.99243 1.88428 1.90437 1.89629 1.90540 1.87773 2.15068 2.09951 2.03161 2.12229 2.06231 2.09837 2.12618 2.06818 2.08875 2.05849 2.15111 2.07356 2.07102 2.07119 2.14076 2.11063 2.06849 2.10372 1.97769 1.89782 1.85977 1.94277 1.92150 1.85872 2.08170 2.20645 1.99496 2.21215 2.02526 2.04576 2.06557 2.20347 2.01415 1.95085 1.91353 1.93035 1.88771 1.88976 1.89010 2.21039 2.06109 2.01161 0.98127 3.09599 -1.12394 -2.86463 -0.74991 1.31335 -0.97667 1.14288 -3.06811 2.87386 -1.28977 0.78243 -2.18826 1.01175 0.20752 -2.87565 0.90093 3.03662 -1.20952 -1.17342 0.96227 2.99932 -0.90266 1.20778 -3.03955 1.17116 -3.00159 -0.96573 -0.06043 3.10362 3.13168 0.01256 -1.39175 0.77837 2.77565 1.69957 -2.41349 -0.41621 0.00235 -3.13179 -3.09047 0.05857 -0.94831 -3.08127 1.15426 -3.05608 1.09414 -0.95352 1.16012 -0.97285 -3.02050 0.94996 -1.15379 3.08629 -1.19133 2.98810 0.94499 3.03692 0.93317 -1.10994 -3.08976 0.06577 -0.00448 -3.13214 -0.00752 3.11104 -3.09456 0.02401 -3.13291 -0.00541 -0.01423 3.11326 3.13366 -0.01678 0.01421 -3.13623 0.00464 3.11838 -3.12851 -0.01476 3.13559 0.00624 -0.01492 3.13891 3.09403 -0.01915 -0.02453 -3.13771 1.05870 -3.13142 -1.04833 -1.08679 1.00627 3.08936 3.13937 -1.05075 1.03235 -3.12016 0.02017 0.00817 -3.13469 -0.01312 3.12960 3.12094 -0.01952 0.14564 -3.00970 -2.99718 0.13066 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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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2.20645 1.99496 2.21215 2.02526 2.04576 2.06557 2.20347 2.01415 1.95085 1.91353 1.93035 1.88771 1.88976 1.89010 2.21039 2.06109 2.01161 0.98127 3.09599 -1.12394 -2.86463 -0.74991 1.31335 -0.97667 1.14288 -3.06811 2.87386 -1.28977 0.78243 -2.18826 1.01175 0.20752 -2.87565 0.90093 3.03662 -1.20952 -1.17342 0.96227 2.99932 -0.90266 1.20778 -3.03955 1.17116 -3.00159 -0.96573 -0.06043 3.10362 3.13168 0.01255 -1.39175 0.77837 2.77565 1.69958 -2.41349 -0.41621 0.00235 -3.13179 -3.09047 0.05858 -0.94831 -3.08127 1.15426 -3.05608 1.09414 -0.95352 1.16012 -0.97285 -3.02050 0.94996 -1.15379 3.08629 -1.19133 2.98810 0.94499 3.03692 0.93317 -1.10994 -3.08976 0.06577 -0.00448 -3.13214 -0.00752 3.11104 -3.09456 0.02401 -3.13290 -0.00541 -0.01423 3.11326 3.13366 -0.01678 0.01421 -3.13623 0.00464 3.11838 -3.12851 -0.01476 3.13560 0.00624 -0.01492 3.13891 3.09403 -0.01915 -0.02453 -3.13771 1.05870 -3.13142 -1.04833 -1.08679 1.00627 3.08936 3.13938 -1.05075 1.03235 -3.12016 0.02017 0.00817 -3.13469 -0.01312 3.12960 3.12094 -0.01952 0.14565 -3.00969 -2.99718 0.13067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000029 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.138024e-13 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 23 8 9 12 10 11 24 13 18 20 10 25 26 11 27 28 29 30 31 32 14 16 14 15 33 17 19 17 34 22 35 36 21 21 37 23 38 39 40 1.3612 1.2457 1.2559 1.2662 1.478 1.466 1.4027 1.4673 1.4663 1.0199 1.3944 1.4746 1.3622 1.5317 1.089 1.1043 1.5353 1.1054 1.0941 1.0949 1.0976 1.0974 1.0948 1.3981 1.4196 1.4111 1.4121 1.0795 1.4077 1.4864 1.3696 1.0838 1.5296 1.0928 1.0916 1.4589 1.3711 1.0841 1.5449 1.0932 1.0941 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 11 13 13 18 5 5 5 10 10 25 5 5 5 11 11 27 6 6 6 8 8 29 6 6 6 9 9 31 5 5 14 7 7 14 12 12 13 13 13 17 1 1 12 15 15 16 7 7 7 22 22 35 2 2 15 7 7 21 19 19 20 18 18 18 38 38 39 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 9 12 12 11 24 24 18 20 20 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 14 16 16 14 15 15 13 33 33 17 19 19 12 17 17 16 34 34 22 35 36 35 36 36 15 21 21 21 37 37 20 23 23 38 39 40 39 40 40 4 21 21 111.7342 116.9729 117.576 110.3211 108.5323 108.5822 122.0985 119.1826 118.6572 110.2287 109.4025 109.7542 110.0681 109.4467 107.9039 109.971 111.4513 108.9333 109.3532 109.3541 107.728 113.7594 109.0717 108.0163 109.3546 108.8214 107.6363 114.1578 107.9612 109.1124 108.6496 109.1712 107.5861 123.2251 120.2932 116.4028 121.5983 118.1615 120.2277 121.821 118.4978 119.6764 117.9427 123.2494 118.8061 118.6607 118.6703 122.6562 120.9304 118.5156 120.5345 113.3131 108.737 106.5571 111.3123 110.0941 106.4971 119.2725 126.4205 114.3027 126.7466 116.0389 117.2132 118.3484 126.2493 115.4022 111.7753 109.6372 110.6006 108.1579 108.2753 108.2948 126.646 118.092 115.2567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 24 24 24 10 10 10 24 24 24 18 18 20 20 13 13 13 20 20 20 13 13 18 18 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 16 16 5 5 14 14 7 7 15 15 7 7 14 14 13 13 19 19 13 13 17 17 1 1 12 12 7 7 7 35 35 35 36 36 36 2 2 15 15 7 7 37 37 19 19 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 18 18 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 10 25 26 10 25 26 11 27 28 11 27 28 14 16 14 16 8 29 30 8 29 30 9 31 32 9 31 32 14 15 14 15 22 35 36 22 35 36 21 37 21 37 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 13 33 13 33 1 17 1 17 12 33 12 33 17 19 17 19 16 34 16 34 2 21 2 21 15 34 15 34 38 39 40 38 39 40 38 39 40 20 23 20 23 19 23 19 23 3 4 3 56.2228 177.3873 -64.3967 -164.1311 -42.9666 75.2493 -55.9593 65.482 -175.7895 164.6601 -73.8986 44.8299 -125.3783 57.9689 11.8902 -164.7626 51.6196 173.9856 -69.3003 -67.2319 55.134 171.8482 -51.7188 69.2006 -174.1533 67.1024 -171.9783 -55.3322 -3.4625 177.8246 179.4323 0.7194 -79.7414 44.5974 159.0332 97.3785 -138.2827 -23.847 0.1346 -179.4385 -177.0709 3.3561 -54.334 -176.5439 66.1342 -175.1007 62.6894 -54.6324 66.4698 -55.7401 -173.062 54.4288 -66.1074 176.8312 -68.2583 171.2055 54.1441 174.0029 53.4668 -63.5946 -177.0302 3.7682 -0.2568 -179.4584 -0.4311 178.2497 -177.3053 1.3755 -179.5023 -0.3098 -0.8156 178.3769 179.5455 -0.9616 0.8142 -179.6928 0.2658 178.6702 -179.2503 -0.8459 179.6563 0.3573 -0.8548 179.8462 177.2751 -1.0971 -1.4056 -179.7778 60.6592 -179.4173 -60.0647 -62.2686 57.655 177.0075 179.8729 -60.2035 59.149 -178.772 1.1555 0.4681 -179.6044 -0.7518 179.3129 178.8169 -1.1184 8.3446 -172.443 -171.726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.18790319999977 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-10.16524 -1.21640 -0.99352 -0.98075 -0.97764 -0.95364 -0.89856 -0.89061 -0.85022 -0.79501 -0.76673 -0.76136 -0.75440 -0.73238 -0.68345 -0.65421 -0.64257 -0.63478 -0.62554 -0.58400 -0.57981 -0.55151 -0.53865 -0.52272 -0.50534 -0.48662 -0.47530 -0.46674 -0.46229 -0.45709 -0.45627 -0.45039 -0.44665 -0.43902 -0.43009 -0.42603 -0.41603 -0.41017 -0.40452 -0.39430 -0.38701 -0.38418 -0.37960 -0.36960 -0.36431 -0.35846 -0.35699 -0.35379 -0.34883 -0.34665 -0.34350 -0.33899 -0.32801 -0.27910 -0.25364 -0.23127 -0.22873 -0.20915 -0.20606 -0.20123 -0.19825 -0.18659 -0.03431 -0.01016 0.02114 0.07322 0.08499 0.08713 0.10996 0.11322 0.12039 0.13562 0.13833 0.14225 0.14629 0.15429 0.15562 0.16109 0.16793 0.17013 0.17725 0.17986 0.18679 0.19186 0.19950 0.20431 0.20669 0.21550 0.23015 0.23300 0.24669 0.24708 0.25716 0.26555 0.27888 0.28335 0.29123 0.30165 0.31274 0.32089 0.35319 0.36717 0.38289 0.39263 0.40553 0.43629 0.44621 0.47357 0.48476 0.49525 0.50306 0.50845 0.51575 0.52541 0.53653 0.53968 0.54318 0.54926 0.55411 0.56023 0.56428 0.57459 0.57680 0.58011 0.59010 0.59795 0.61374 0.61856 0.63037 0.63534 0.63809 0.63884 0.64505 0.64976 0.65498 0.67632 0.67878 0.69930 0.70445 0.71342 0.72051 0.73651 0.74535 0.75752 0.75942 0.76516 0.77085 0.78812 0.79602 0.80074 0.80566 0.81247 0.82264 0.82667 0.83014 0.83354 0.84443 0.85967 0.86523 0.86850 0.87872 0.89526 0.89820 0.90122 0.90919 0.91737 0.92176 0.92812 0.93767 0.93976 0.94448 0.94560 0.95965 0.96754 0.97733 0.98858 0.99516 1.01016 1.01768 1.02830 1.04203 1.05086 1.06150 1.07611 1.08775 1.11211 1.11704 1.13146 1.13498 1.17185 1.18419 1.19457 1.21441 1.21841 1.22850 1.23306 1.24320 1.24999 1.25858 1.27230 1.28474 1.29389 1.29472 1.29954 1.35000 1.36586 1.37359 1.38195 1.38517 1.39483 1.40516 1.42450 1.42753 1.43469 1.44864 1.45986 1.47444 1.48322 1.49916 1.51340 1.52964 1.53162 1.57111 1.57531 1.59090 1.63003 1.63866 1.64939 1.65607 1.67760 1.69673 1.71160 1.72713 1.73110 1.74499 1.74766 1.75545 1.77935 1.78697 1.79878 1.80727 1.82169 1.82586 1.83340 1.83905 1.85322 1.85761 1.86102 1.86513 1.87762 1.88320 1.88872 1.89729 1.90044 1.90684 1.91095 1.92088 1.93673 1.93833 1.95098 1.96008 1.96291 1.96730 1.97650 1.99263 1.99549 2.00749 2.01823 2.03254 2.04725 2.05077 2.05552 2.06449 2.07361 2.07831 2.09365 2.10164 2.11203 2.11579 2.12418 2.13073 2.15103 2.15266 2.17017 2.17397 2.18597 2.19320 2.19807 2.20865 2.21817 2.22491 2.23797 2.24802 2.26167 2.27840 2.29248 2.30038 2.30312 2.32330 2.32879 2.34275 2.36505 2.37399 2.38818 2.40008 2.40519 2.41388 2.42214 2.42876 2.43977 2.46288 2.48133 2.49128 2.49487 2.51880 2.52019 2.53599 2.54124 2.55797 2.56024 2.57856 2.58724 2.60042 2.61207 2.62609 2.63582 2.63984 2.64866 2.65129 2.68512 2.69490 2.69851 2.70917 2.71658 2.73390 2.73530 2.75704 2.76355 2.76875 2.79010 2.80804 2.81886 2.82799 2.83171 2.84150 2.84177 2.86351 2.86606 2.88013 2.89096 2.91129 2.91947 2.92342 2.94461 2.96257 2.96968 2.99265 3.00132 3.04157 3.05897 3.08383 3.11505 3.12972 3.14018 3.19508 3.21095 3.22350 3.22591 3.27454 3.29480 3.30658 3.30775 3.33436 3.37364 3.38879 3.40583 3.45450 3.46540 3.47715 3.48959 3.50910 3.54110 3.57664 3.62784 3.70779 3.91189 4.00973 4.05433 4.11292 4.13706 4.15557 4.17186 4.23209 4.28416 4.39085 4.40810 4.41762 4.44144 4.46660 4.50562 4.52469 4.61288 4.66090 4.67161 4.70989 4.74739 4.90075 5.67155 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 F O O O N N N 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 -0.308307 -0.603176 -0.652538 -0.671476 -0.525618 -0.514160 -0.546588 -0.059395 -0.041804 -0.068753 -0.074362 0.253385 0.300555 -0.178480 0.003263 0.324016 -0.202007 -0.077875 0.339249 0.097517 -0.095422 -0.320933 0.474669 0.250121 0.125907 0.097022 0.099293 0.122058 0.110720 0.111188 0.112179 0.111358 0.118465 0.110173 0.136658 0.137888 0.130358 0.124451 0.125333 0.125066 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -28.9324 10.4489 1.3261 30.7900 -294.8142 -139.0965 -131.8300 16.5158 -10.3852 -2.7907 -106.2340 49.4837 56.7503 16.5158 -10.3852 -2.7907 -751.6370 41.8062 -2.7243 -62.5831 67.0264 20.4249 -2.0325 -11.3248 4.5995 -8.5788 -15321.3471 -2177.3150 -316.8869 256.1186 -371.7176 110.1799 49.9451 -26.5989 53.7200 -2205.6603 -1578.4802 -417.1086 -45.9539 -8.7922 -10.6852 0 -1109.8784792 4.714E-9 3.459E-6 -78.9823453,36.7899075,42.1924378,12.2790592,-7.7211398,-2.0747951 C01 [X(C16H17F1N3O3)] -11.5849186 4.2159926 0.5318556 0.000004834 -0.000001543 -0.000002503 0.000004374 0.000005480 -0.000000630 0.000002562 0.000009501 0.000001078 -0.000000809 0.000009153 0.000002548 0.000001005 -0.000003229 -0.000001133 -0.000000075 -0.000007585 -0.000001712 -0.000001319 0.000003328 0.000001441 0.000001719 -0.000005121 -0.000001990 -0.000000960 -0.000003790 -0.000000464 0.000001759 -0.000006907 -0.000002463 -0.000000916 -0.000005718 -0.000000922 0.000001232 -0.000001249 -0.000000886 0.000000050 0.000002087 0.000000449 -0.000000254 0.000000046 0.000000129 0.000002082 0.000002865 -0.000000240 0.000003230 -0.000000407 -0.000001529 0.000003653 0.000001563 -0.000001244 -0.000003582 0.000002687 0.000002218 0.000002531 0.000005036 0.000000032 -0.000001099 0.000005330 0.000001711 0.000000815 0.000006300 0.000001102 -0.000004027 0.000003109 0.000002522 0.000000878 0.000008318 0.000001562 -0.000001120 -0.000008217 -0.000001451 0.000003200 -0.000004655 -0.000002499 0.000000675 -0.000005611 -0.000001616 -0.000002180 -0.000004216 -0.000000024 -0.000001403 -0.000002390 0.000000059 0.000002269 -0.000008384 -0.000002970 0.000002979 -0.000006537 -0.000002848 0.000000175 -0.000005150 -0.000001295 -0.000002339 -0.000006124 -0.000000407 -0.000001812 -0.000000574 0.000000669 0.000005166 0.000002173 -0.000001778 -0.000003935 0.000001000 0.000001977 -0.000004542 0.000003593 0.000002844 -0.000002355 0.000006168 0.000002472 -0.000003097 0.000002235 0.000001897 -0.000005612 0.000002611 0.000003101 -0.000003751 0.000004825 0.000002795 301.18790319999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;5;6;7;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0605,-2.6835,-.3575;2.8836,-2.4149,-.1207;5.5416,-1.1959,-.1208;5.5335,.9888,.4325;-3.0989,-.1186,-.0897;-5.9226,.539,.206;1.5373,1.4702,.2505;-3.9396,-.8458,.8845;-3.5576,1.2608,-.2794;-5.4068,-.8136,.446;-5.0334,1.2692,-.7029;-1.7152,-.3399,-.0261;.6087,.4399,.1066;-.78,.6907,.1075;1.0925,-.8812,-.0142;-1.1926,-1.6521,-.1684;.1507,-1.9187,-.1493;1.1308,2.8851,.3364;2.5392,-1.2223,-.0161;2.8662,1.1709,.2544;3.4271,-.0736,.1262;.8153,3.508,-1.0245;4.9715,-.1101,.1501;-5.9565,1.0356,1.0962;-3.5951,-1.8761,.9616;-3.8434,-.3802,1.8813;-3.4379,1.8572,.6435;-2.9535,1.7315,-1.0609;-6.0239,-1.3019,1.2072;-5.511,-1.3866,-.4843;-5.1158,.8117,-1.697;-5.3777,2.3051,-.7858;-1.1406,1.7012,.2267;.5123,-2.9339,-.2647;.2794,2.9651,1.0167;1.9573,3.418,.8101;3.5425,2.0091,.3788;-.0088,2.9928,-1.5251;.5317,4.5564,-.8922;1.6915,3.4691,-1.6781; 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 0 301.18790319999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;5;6;7;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0605,-2.6835,-.3575;2.8836,-2.4149,-.1207;5.5416,-1.1959,-.1208;5.5335,.9888,.4325;-3.0989,-.1186,-.0897;-5.9226,.539,.206;1.5373,1.4702,.2505;-3.9396,-.8458,.8845;-3.5576,1.2608,-.2794;-5.4068,-.8136,.446;-5.0334,1.2692,-.7029;-1.7152,-.3399,-.0261;.6087,.4399,.1066;-.78,.6907,.1075;1.0925,-.8812,-.0142;-1.1926,-1.6521,-.1684;.1507,-1.9187,-.1493;1.1308,2.8851,.3364;2.5392,-1.2223,-.0161;2.8662,1.1709,.2544;3.4271,-.0736,.1262;.8153,3.508,-1.0245;4.9715,-.1101,.1501;-5.9565,1.0356,1.0962;-3.5951,-1.8761,.9616;-3.8434,-.3802,1.8813;-3.4379,1.8572,.6435;-2.9535,1.7315,-1.0609;-6.0239,-1.3019,1.2072;-5.511,-1.3866,-.4843;-5.1158,.8117,-1.697;-5.3777,2.3051,-.7858;-1.1406,1.7012,.2267;.5123,-2.9339,-.2647;.2794,2.9651,1.0167;1.9573,3.418,.8101;3.5425,2.0091,.3788;-.0088,2.9928,-1.5251;.5317,4.5564,-.8922;1.6916,3.4691,-1.6781; 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 23 8 9 12 10 11 24 13 18 20 10 25 26 11 27 28 29 30 31 32 14 16 14 15 33 17 19 17 34 22 35 36 21 21 37 23 38 39 40 1.3612 1.2457 1.2559 1.2662 1.478 1.466 1.4027 1.4673 1.4663 1.0199 1.3944 1.4746 1.3622 1.5317 1.089 1.1043 1.5353 1.1054 1.0941 1.0949 1.0976 1.0974 1.0948 1.3981 1.4196 1.4111 1.4121 1.0795 1.4077 1.4864 1.3696 1.0838 1.5296 1.0928 1.0916 1.4589 1.3711 1.0841 1.5449 1.0932 1.0941 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 9 10 10 11 13 13 18 5 5 5 10 10 25 5 5 5 11 11 27 6 6 6 8 8 29 6 6 6 9 9 31 5 5 14 7 7 14 12 12 13 13 13 17 1 1 12 15 15 16 7 7 7 22 22 35 2 2 15 7 7 21 19 19 20 18 18 18 38 38 39 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 9 12 12 11 24 24 18 20 20 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 14 16 16 14 15 15 13 33 33 17 19 19 12 17 17 16 34 34 22 35 36 35 36 36 15 21 21 21 37 37 20 23 23 38 39 40 39 40 40 4 21 21 111.7342 116.9729 117.576 110.3211 108.5323 108.5822 122.0985 119.1826 118.6572 110.2287 109.4025 109.7542 110.0681 109.4467 107.9039 109.971 111.4513 108.9333 109.3532 109.3541 107.728 113.7594 109.0717 108.0163 109.3546 108.8214 107.6363 114.1578 107.9612 109.1124 108.6496 109.1712 107.5861 123.2251 120.2932 116.4028 121.5983 118.1615 120.2277 121.821 118.4978 119.6764 117.9427 123.2494 118.8061 118.6607 118.6703 122.6562 120.9304 118.5156 120.5345 113.3131 108.737 106.5571 111.3123 110.0941 106.4971 119.2725 126.4205 114.3027 126.7466 116.0389 117.2132 118.3484 126.2493 115.4022 111.7753 109.6372 110.6006 108.1579 108.2753 108.2948 126.646 118.092 115.2567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 24 24 24 10 10 10 24 24 24 18 18 20 20 13 13 13 20 20 20 13 13 18 18 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 16 16 5 5 14 14 7 7 15 15 7 7 14 14 13 13 19 19 13 13 17 17 1 1 12 12 7 7 7 35 35 35 36 36 36 2 2 15 15 7 7 37 37 19 19 20 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 18 18 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 10 25 26 10 25 26 11 27 28 11 27 28 14 16 14 16 8 29 30 8 29 30 9 31 32 9 31 32 14 15 14 15 22 35 36 22 35 36 21 37 21 37 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 13 33 13 33 1 17 1 17 12 33 12 33 17 19 17 19 16 34 16 34 2 21 2 21 15 34 15 34 38 39 40 38 39 40 38 39 40 20 23 20 23 19 23 19 23 3 4 3 4 56.2228 177.3873 -64.3967 -164.1311 -42.9666 75.2493 -55.9593 65.482 -175.7895 164.6601 -73.8986 44.8299 -125.3783 57.9689 11.8902 -164.7626 51.6196 173.9856 -69.3003 -67.2319 55.134 171.8482 -51.7188 69.2006 -174.1533 67.1024 -171.9783 -55.3322 -3.4625 177.8246 179.4323 0.7194 -79.7414 44.5974 159.0332 97.3785 -138.2827 -23.847 0.1346 -179.4385 -177.0709 3.3561 -54.334 -176.5439 66.1342 -175.1007 62.6894 -54.6324 66.4698 -55.7401 -173.062 54.4288 -66.1074 176.8312 -68.2583 171.2055 54.1441 174.0029 53.4668 -63.5946 -177.0302 3.7682 -0.2568 -179.4584 -0.4311 178.2497 -177.3053 1.3755 -179.5023 -0.3098 -0.8156 178.3769 179.5455 -0.9616 0.8142 -179.6928 0.2658 178.6702 -179.2503 -0.8459 179.6563 0.3573 -0.8548 179.8462 177.2751 -1.0971 -1.4056 -179.7778 60.6592 -179.4173 -60.0647 -62.2686 57.655 177.0075 179.8729 -60.2035 59.149 -178.772 1.1555 0.4681 -179.6044 -0.7518 179.3129 178.8169 -1.1184 8.3446 -172.443 -171.726 7.4864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00241 0.00485 0.00550 0.00578 0.00663 0.00758 0.00915 0.01022 0.01325 0.01402 0.01622 0.01679 0.01853 0.01885 0.01965 0.02066 0.02187 0.02403 0.02521 0.02548 0.02682 0.02897 0.03423 0.04184 0.04322 0.04403 0.04413 0.04452 0.04502 0.04512 0.04584 0.04765 0.05012 0.05958 0.06111 0.07201 0.07452 0.08134 0.08345 0.08546 0.08857 0.08924 0.09463 0.10019 0.10531 0.11746 0.11885 0.12048 0.12244 0.12415 0.12519 0.13530 0.15527 0.16271 0.17170 0.18122 0.18408 0.18700 0.19376 0.19578 0.20090 0.20497 0.20933 0.21194 0.21593 0.22583 0.22793 0.23982 0.24057 0.25123 0.26141 0.26964 0.27550 0.28594 0.28869 0.29579 0.30734 0.30879 0.31794 0.32335 0.32738 0.32890 0.33268 0.33388 0.34010 0.34074 0.34155 0.34240 0.34414 0.34675 0.34776 0.34823 0.35143 0.35313 0.36183 0.36715 0.37367 0.37906 0.38492 0.40443 0.41285 0.43417 0.43683 0.44667 0.48363 0.49535 0.50231 0.51054 0.52497 0.52603 0.56882 0.72935 0.75180 Angle between quadratic step and forces= 79.53 degrees. 1 2 0.00000192 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 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 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 2.57226 2.35412 2.37330 2.39273 2.79311 2.77030 2.65075 2.77274 2.77082 1.92738 2.63509 2.78666 2.57425 2.89456 2.05800 2.08691 2.90138 2.08887 2.06757 2.06898 2.07416 2.07387 2.06884 2.64197 2.68273 2.66666 2.66843 2.04005 2.66022 2.80886 2.58823 2.04817 2.89049 2.06503 2.06275 2.75692 2.59093 2.04872 2.91952 2.06581 2.06756 2.06708 1.95013 2.04156 2.05209 1.92547 1.89425 1.89512 2.13102 2.08013 2.07096 1.92385 1.90943 1.91557 1.92105 1.91021 1.88328 1.91936 1.94519 1.90124 1.90857 1.90859 1.88021 1.98548 1.90366 1.88524 1.90860 1.89929 1.87861 1.99243 1.88428 1.90437 1.89629 1.90540 1.87773 2.15068 2.09951 2.03161 2.12229 2.06231 2.09837 2.12618 2.06818 2.08875 2.05849 2.15111 2.07356 2.07102 2.07119 2.14076 2.11063 2.06849 2.10372 1.97769 1.89782 1.85977 1.94277 1.92150 1.85872 2.08170 2.20645 1.99496 2.21215 2.02526 2.04576 2.06557 2.20347 2.01415 1.95085 1.91353 1.93035 1.88771 1.88976 1.89010 2.21039 2.06109 2.01161 0.98127 3.09599 -1.12394 -2.86463 -0.74991 1.31335 -0.97667 1.14288 -3.06811 2.87386 -1.28977 0.78243 -2.18826 1.01175 0.20752 -2.87565 0.90093 3.03662 -1.20952 -1.17342 0.96227 2.99932 -0.90266 1.20778 -3.03955 1.17116 -3.00159 -0.96573 -0.06043 3.10362 3.13168 0.01256 -1.39175 0.77837 2.77565 1.69957 -2.41349 -0.41621 0.00235 -3.13179 -3.09047 0.05857 -0.94831 -3.08127 1.15426 -3.05608 1.09414 -0.95352 1.16012 -0.97285 -3.02050 0.94996 -1.15379 3.08629 -1.19133 2.98810 0.94499 3.03692 0.93317 -1.10994 -3.08976 0.06577 -0.00448 -3.13214 -0.00752 3.11104 -3.09456 0.02401 -3.13291 -0.00541 -0.01423 3.11326 3.13366 -0.01678 0.01421 -3.13623 0.00464 3.11838 -3.12851 -0.01476 3.13559 0.00624 -0.01492 3.13891 3.09403 -0.01915 -0.02453 -3.13771 1.05870 -3.13142 -1.04833 -1.08679 1.00627 3.08936 3.13937 -1.05075 1.03235 -3.12016 0.02017 0.00817 -3.13469 -0.01312 3.12960 3.12094 -0.01952 0.14564 -3.00970 -2.99718 0.13066 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.57226 2.35412 2.37330 2.39273 2.79311 2.77030 2.65075 2.77274 2.77082 1.92738 2.63509 2.78666 2.57426 2.89456 2.05800 2.08691 2.90138 2.08887 2.06757 2.06898 2.07416 2.07387 2.06884 2.64197 2.68273 2.66666 2.66843 2.04005 2.66022 2.80886 2.58823 2.04817 2.89049 2.06503 2.06275 2.75692 2.59093 2.04872 2.91952 2.06581 2.06756 2.06708 1.95013 2.04156 2.05209 1.92547 1.89425 1.89512 2.13102 2.08013 2.07096 1.92385 1.90943 1.91557 1.92105 1.91021 1.88328 1.91936 1.94519 1.90124 1.90857 1.90859 1.88021 1.98548 1.90366 1.88524 1.90860 1.89929 1.87861 1.99243 1.88428 1.90437 1.89629 1.90540 1.87773 2.15068 2.09951 2.03161 2.12229 2.06231 2.09837 2.12618 2.06818 2.08875 2.05849 2.15111 2.07356 2.07102 2.07119 2.14076 2.11063 2.06849 2.10372 1.97769 1.89782 1.85977 1.94277 1.92150 1.85872 2.08170 2.20645 1.99496 2.21215 2.02526 2.04576 2.06557 2.20347 2.01415 1.95085 1.91353 1.93035 1.88771 1.88976 1.89010 2.21039 2.06109 2.01161 0.98127 3.09599 -1.12394 -2.86463 -0.74991 1.31335 -0.97667 1.14288 -3.06811 2.87386 -1.28977 0.78243 -2.18827 1.01175 0.20752 -2.87565 0.90093 3.03662 -1.20952 -1.17342 0.96227 2.99932 -0.90266 1.20778 -3.03955 1.17116 -3.00159 -0.96573 -0.06043 3.10362 3.13168 0.01255 -1.39175 0.77837 2.77565 1.69958 -2.41349 -0.41621 0.00235 -3.13179 -3.09047 0.05858 -0.94831 -3.08127 1.15426 -3.05608 1.09414 -0.95352 1.16012 -0.97285 -3.02050 0.94996 -1.15379 3.08629 -1.19133 2.98810 0.94499 3.03692 0.93317 -1.10994 -3.08976 0.06577 -0.00448 -3.13214 -0.00752 3.11104 -3.09456 0.02401 -3.13291 -0.00541 -0.01423 3.11326 3.13366 -0.01678 0.01421 -3.13623 0.00464 3.11838 -3.12851 -0.01476 3.13560 0.00624 -0.01492 3.13891 3.09403 -0.01915 -0.02453 -3.13771 1.05870 -3.13142 -1.04833 -1.08679 1.00627 3.08936 3.13938 -1.05075 1.03235 -3.12016 0.02017 0.00817 -3.13469 -0.01312 3.12960 3.12094 -0.01952 0.14565 -3.00969 -2.99718 0.13067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000016 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.112706e-13 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 23 8 9 12 10 11 24 13 18 20 10 25 26 11 27 28 29 30 31 32 14 16 14 15 33 17 19 17 34 22 35 36 21 21 37 23 38 39 40 1.3612 1.2457 1.2559 1.2662 1.478 1.466 1.4027 1.4673 1.4663 1.0199 1.3944 1.4746 1.3622 1.5317 1.089 1.1043 1.5353 1.1054 1.0941 1.0949 1.0976 1.0974 1.0948 1.3981 1.4196 1.4111 1.4121 1.0795 1.4077 1.4864 1.3696 1.0838 1.5296 1.0928 1.0916 1.4589 1.3711 1.0841 1.5449 1.0932 1.0941 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 11 13 13 18 5 5 5 10 10 25 5 5 5 11 11 27 6 6 6 8 8 29 6 6 6 9 9 31 5 5 14 7 7 14 12 12 13 13 13 17 1 1 12 15 15 16 7 7 7 22 22 35 2 2 15 7 7 21 19 19 20 18 18 18 38 38 39 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 9 12 12 11 24 24 18 20 20 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 14 16 16 14 15 15 13 33 33 17 19 19 12 17 17 16 34 34 22 35 36 35 36 36 15 21 21 21 37 37 20 23 23 38 39 40 39 40 40 4 21 21 111.7342 116.9729 117.576 110.3211 108.5323 108.5822 122.0985 119.1826 118.6572 110.2287 109.4025 109.7542 110.0681 109.4467 107.9039 109.971 111.4513 108.9333 109.3532 109.3541 107.728 113.7594 109.0717 108.0163 109.3546 108.8214 107.6363 114.1578 107.9612 109.1124 108.6496 109.1712 107.5861 123.2251 120.2932 116.4028 121.5983 118.1615 120.2277 121.821 118.4978 119.6764 117.9427 123.2494 118.8061 118.6607 118.6703 122.6562 120.9304 118.5156 120.5345 113.3131 108.737 106.5571 111.3123 110.0941 106.4971 119.2725 126.4205 114.3027 126.7466 116.0389 117.2132 118.3484 126.2493 115.4022 111.7753 109.6372 110.6006 108.1579 108.2753 108.2948 126.646 118.092 115.2567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 24 24 24 10 10 10 24 24 24 18 18 20 20 13 13 13 20 20 20 13 13 18 18 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 16 16 5 5 14 14 7 7 15 15 7 7 14 14 13 13 19 19 13 13 17 17 1 1 12 12 7 7 7 35 35 35 36 36 36 2 2 15 15 7 7 37 37 19 19 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 18 18 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 10 25 26 10 25 26 11 27 28 11 27 28 14 16 14 16 8 29 30 8 29 30 9 31 32 9 31 32 14 15 14 15 22 35 36 22 35 36 21 37 21 37 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 13 33 13 33 1 17 1 17 12 33 12 33 17 19 17 19 16 34 16 34 2 21 2 21 15 34 15 34 38 39 40 38 39 40 38 39 40 20 23 20 23 19 23 19 23 3 4 3 56.2228 177.3873 -64.3967 -164.1311 -42.9666 75.2493 -55.9593 65.482 -175.7895 164.6601 -73.8986 44.8299 -125.3783 57.9689 11.8902 -164.7626 51.6196 173.9856 -69.3003 -67.2319 55.134 171.8482 -51.7188 69.2006 -174.1533 67.1024 -171.9783 -55.3322 -3.4625 177.8246 179.4323 0.7194 -79.7414 44.5974 159.0332 97.3785 -138.2827 -23.847 0.1346 -179.4385 -177.0709 3.3561 -54.334 -176.5439 66.1342 -175.1007 62.6894 -54.6324 66.4698 -55.7401 -173.062 54.4288 -66.1074 176.8312 -68.2583 171.2055 54.1441 174.0029 53.4668 -63.5946 -177.0302 3.7682 -0.2568 -179.4584 -0.4311 178.2497 -177.3053 1.3755 -179.5023 -0.3098 -0.8156 178.3769 179.5455 -0.9616 0.8142 -179.6928 0.2658 178.6702 -179.2503 -0.8459 179.6563 0.3573 -0.8548 179.8462 177.2751 -1.0971 -1.4056 -179.7778 60.6592 -179.4173 -60.0647 -62.2686 57.655 177.0075 179.8729 -60.2035 59.149 -178.772 1.1555 0.4681 -179.6044 -0.7518 179.3129 178.8169 -1.1184 8.3446 -172.443 -171.726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 40 40 40 1.00e+00 60 F 0.000000 4.957061 0.000000 7.749873 2.924179 0.000000 8.472260 4.348920 2.253607 0.000000 2.780122 6.408195 8.707448 8.718853 0.000000 5.061400 9.294137 11.599253 11.467162 2.914229 0.000000 5.528767 4.128537 4.824969 4.029294 4.912666 7.517854 0.000000 2.907064 7.073098 9.540730 9.659709 1.478049 2.511991 5.980121 0.000000 4.219629 7.417902 9.426290 9.123016 1.465977 2.519884 5.126606 2.436893 0.000000 3.916707 8.462702 10.969744 11.087861 2.469101 1.467272 7.312635 1.531734 2.872111 0.000000 4.957934 8.751574 10.874022 10.631425 2.458427 1.466255 6.642467 2.861665 1.535347 2.407711 0.000000 2.392031 5.046209 7.307727 7.383789 1.402716 4.304398 3.732519 2.456215 2.453685 3.751708 3.749256 0.000000 4.134741 3.657482 5.202002 4.966038 3.754588 6.532757 1.394429 4.790097 4.263886 6.154118 5.759835 2.454864 0.000000 3.638869 4.808209 6.601001 6.328910 2.464001 5.145756 2.449031 3.598290 2.861777 4.877015 4.368350 1.398071 1.411135 0.000000 3.647938 2.360511 4.461508 4.839363 4.260855 7.160702 2.407693 5.111779 5.126525 6.515920 6.528695 2.859414 1.412072 2.447769 0.000000 1.361181 4.147262 6.749786 7.250959 2.447848 5.226231 4.168538 3.050358 3.753740 4.340561 4.854991 1.419639 2.774353 2.394814 2.416536 0.000000 2.348955 2.777758 5.439205 6.145493 3.715382 6.561318 3.683403 4.353203 4.886476 5.697545 6.110929 2.447373 2.416317 2.782297 1.407730 1.369633 0.000000 6.455671 5.601063 6.026493 4.794779 5.205204 7.434437 1.474638 6.318919 4.999826 7.512176 6.456612 4.316451 2.510837 2.918718 3.782774 5.122450 4.926814 0.000000 4.838226 1.245748 3.004356 3.749197 5.745571 8.645928 2.885251 6.551872 6.588280 7.969919 8.001382 4.344955 2.550460 3.832958 1.486383 3.759518 2.491484 4.356481 0.000000 6.285192 3.605448 3.591655 2.679477 6.112612 8.811586 1.362237 7.126218 6.446557 8.509896 7.957963 4.832264 2.377506 3.680611 2.725697 4.962086 4.133154 2.440690 2.430586 0.000000 6.095888 2.416259 2.406540 2.378938 6.529774 9.370065 2.443421 7.445792 7.122582 8.870680 8.606396 5.151500 2.864893 4.276001 2.474395 4.890865 3.770355 3.751168 1.458900 1.371059 0.000000 6.859297 6.338473 6.729136 5.543651 5.417270 7.465079 2.509880 6.723724 4.972594 7.717048 6.270732 4.712353 3.276476 3.429787 4.512495 5.602797 5.536884 1.529583 5.134661 3.362158 4.579708 0.000000 7.505224 3.121625 1.255895 1.266178 8.073939 10.913469 3.781686 8.971468 8.649174 10.406321 10.135388 6.692948 4.397506 5.807069 3.958302 6.361985 5.157568 4.874106 2.679685 2.466565 1.544942 5.634218 0.000000 5.578921 9.567360 11.775637 11.509259 3.302146 1.019923 7.553819 2.766303 2.774476 2.035787 2.035498 4.597802 6.665994 5.281347 7.388803 5.614060 6.897613 7.363893 8.860662 8.863778 9.498585 7.514403 11.028479 0.000000 2.178827 6.590600 9.225709 9.582267 2.107158 3.438035 6.168052 1.089045 3.373635 2.162641 3.838129 2.620975 4.875137 3.904206 4.890337 2.664429 3.907327 6.737504 6.246030 7.178661 7.297882 7.237699 8.784284 3.751262 0.000000 3.673777 7.307625 9.630797 9.586498 2.123104 2.823848 5.919105 1.104344 2.728255 2.166132 3.288487 2.858187 4.862470 3.698397 5.311012 3.584126 4.737469 6.147527 6.711707 7.076178 7.485699 6.727968 8.987358 2.661930 1.773430 0.000000 4.849493 7.667904 9.515070 9.015869 2.134527 2.846486 5.005671 2.759661 1.105385 3.323931 2.168872 2.871089 4.321106 2.951733 5.334365 4.244508 5.269179 4.692976 6.756029 6.353302 7.150126 4.857702 8.650507 2.687539 3.750041 2.588883 0.000000 4.558999 7.221383 9.034322 8.649362 2.094521 3.441280 4.685575 3.376261 1.094110 3.842754 2.160505 2.625714 3.964874 2.678114 4.928601 3.917382 4.877579 4.468138 6.323405 5.992737 6.736423 4.166615 8.225708 3.762307 4.185239 3.729270 1.776368 0.000000 4.479528 9.074474 11.641947 11.807686 3.411404 2.097957 8.109937 2.157894 3.854896 1.094859 3.352591 4.583804 6.945247 5.716507 7.232650 5.035516 6.351874 8.335383 8.650365 9.276665 9.591621 8.653879 11.110156 2.341120 2.507764 2.461327 4.121229 4.875743 0.000000 3.688427 8.465235 11.060246 11.334288 2.753543 2.086581 7.640698 2.153075 3.296497 1.097601 2.707235 3.964073 6.413801 5.200814 6.639489 4.338118 5.696552 7.939469 8.065486 8.790062 9.054715 8.016932 10.578980 2.926398 2.449681 3.064297 4.011503 4.073825 1.769638 0.000000 4.831777 8.768529 10.958778 10.861638 2.741671 2.084876 6.963461 3.285588 2.153904 2.705294 1.097444 3.960043 6.013436 4.697897 6.651352 4.878393 6.130806 6.888651 8.096994 8.224946 8.780071 6.549785 10.296329 2.925541 4.074883 3.980428 3.063744 2.434408 3.704932 2.541549 0.000000 6.006134 9.537845 11.486066 11.057702 3.398760 2.097531 7.041865 3.845268 2.158659 3.353203 1.094784 4.581115 6.333432 4.954125 7.253325 5.792727 6.986336 6.629950 8.701254 8.386340 9.165967 6.313234 10.668376 2.342713 4.869569 4.083883 2.450818 2.506310 4.171301 3.706369 1.768885 0.000000 4.518163 5.766927 7.291422 6.715184 2.692028 4.921249 2.687880 3.841159 2.508410 4.957157 4.025501 2.135476 2.159904 1.079548 3.422455 3.376947 3.861715 2.563710 4.706002 4.041809 4.901406 2.941993 6.375227 4.938818 4.400214 3.791511 2.340069 2.223833 5.816091 5.398290 4.504953 4.398107 0.000000 2.586596 2.431738 5.323096 6.409886 4.582322 7.327339 4.551118 5.049773 5.844650 6.327497 6.972251 3.427527 3.395618 3.866060 2.147837 2.135181 1.083843 5.882632 2.664513 4.760282 4.102541 6.493675 5.294360 7.710670 4.415184 5.486277 6.275654 5.866135 6.895790 6.222785 6.910647 7.900059 4.945522 0.000000 6.266610 6.084407 6.804251 5.643868 4.705966 6.708749 2.098563 5.686816 4.393960 6.851066 5.835958 3.998589 2.704257 2.668674 4.064161 4.988962 5.022722 1.092768 4.869041 3.239097 4.464816 2.179166 5.676549 6.528012 6.200923 5.379232 3.896808 4.036034 7.614094 7.397268 6.411675 5.973917 2.058563 6.041076 0.000000 7.398287 5.978932 5.916221 4.339777 6.235562 8.411025 2.069656 7.277247 6.021143 8.501113 7.468300 5.320547 3.344019 3.927404 4.462100 6.048588 5.715333 1.091563 4.749100 2.486851 3.849590 2.162957 4.687064 8.269501 7.673277 7.015846 5.618896 5.519095 9.280829 8.974174 7.943991 7.588656 3.589463 6.602308 1.750170 0.000000 7.345482 4.500623 3.810231 2.237959 6.989600 9.580064 2.080302 8.024167 7.169638 9.384141 8.675371 5.772778 3.338164 4.527175 3.809289 6.010396 5.216408 2.566209 3.406570 1.084135 2.101103 3.413739 2.566201 9.575594 8.147363 7.906840 6.987054 6.659339 10.156973 9.707829 8.983779 9.000745 4.695595 5.833503 3.459549 2.164235 0.000000 6.147635 6.291425 7.093917 6.210168 4.614097 6.632527 2.803777 5.999332 4.140682 6.892921 5.375232 4.033043 3.092083 2.925687 4.301555 4.981694 5.103068 2.185238 5.151343 3.840774 4.892336 1.093180 6.102221 6.787951 6.538430 6.138821 4.213255 3.236907 7.879791 7.108950 5.555919 5.463037 2.453140 6.081645 2.558264 3.082132 4.147741 0.000000 7.708592 7.397726 7.666972 6.285023 5.973378 7.681381 3.441138 7.234168 5.287618 8.117513 6.466217 5.456419 4.236635 4.202826 5.536500 6.484069 6.528752 2.159054 6.179900 4.269214 5.554932 1.094107 6.524873 7.645012 7.864109 7.155750 5.040098 4.489469 9.038989 8.485345 6.823861 6.324665 3.492947 7.516624 2.498039 2.495236 4.143513 1.771322 0.000000 7.326459 6.202319 6.245805 5.036664 6.192195 8.373182 2.781855 7.542883 5.863977 8.558055 7.142497 5.370620 3.678838 4.125087 4.696035 6.068339 5.808651 2.171064 5.048793 3.224299 4.338012 1.093849 5.187564 8.491795 7.967929 7.623826 5.856607 4.997670 9.519221 8.768168 7.307696 7.219816 3.843776 6.662411 3.083875 2.502886 3.128595 1.772427 1.773397 0.000000 0.5630712 0.1311886 0.1092456 1 -1109.87847918 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.91D-14 1.00D-09 XBig12= 3.55D+02 7.07D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.91D-14 1.00D-09 XBig12= 7.72D+01 1.07D+00. 120 vectors produced by pass 2 Test12= 2.91D-14 1.00D-09 XBig12= 5.79D-01 7.29D-02. 120 vectors produced by pass 3 Test12= 2.91D-14 1.00D-09 XBig12= 2.13D-03 4.89D-03. 120 vectors produced by pass 4 Test12= 2.91D-14 1.00D-09 XBig12= 4.40D-06 1.99D-04. 90 vectors produced by pass 5 Test12= 2.91D-14 1.00D-09 XBig12= 5.33D-09 5.73D-06. 24 vectors produced by pass 6 Test12= 2.91D-14 1.00D-09 XBig12= 5.23D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.91D-14 1.00D-09 XBig12= 5.55D-15 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 717 with 123 vectors. Isotropic polarizability for W= 0.000000 277.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT16407.900S Fri Oct 1 01:45:44 2021 -14.35131 -14.31971 -10.26767 -10.24457 -10.24128 -10.23996 -10.23939 -10.23139 -10.22361 -10.21318 -10.21110 -10.20784 -10.20656 -10.19540 -10.19283 -10.19086 -10.18311 -10.16524 -1.21640 -0.99352 -0.98075 -0.97764 -0.95364 -0.89856 -0.89061 -0.85022 -0.79501 -0.76673 -0.76136 -0.75440 -0.73238 -0.68345 -0.65421 -0.64257 -0.63478 -0.62554 -0.58400 -0.57981 -0.55151 -0.53865 -0.52272 -0.50534 -0.48662 -0.47530 -0.46674 -0.46229 -0.45709 -0.45627 -0.45040 -0.44665 -0.43902 -0.43009 -0.42603 -0.41603 -0.41017 -0.40452 -0.39430 -0.38701 -0.38418 -0.37960 -0.36960 -0.36431 -0.35846 -0.35699 -0.35379 -0.34883 -0.34665 -0.34350 -0.33899 -0.32801 -0.27910 -0.25364 -0.23127 -0.22873 -0.20915 -0.20606 -0.20123 -0.19825 -0.18659 -0.03431 -0.01016 0.02114 0.07322 0.08499 0.08713 0.10996 0.11322 0.12039 0.13562 0.13833 0.14225 0.14629 0.15429 0.15562 0.16109 0.16793 0.17013 0.17725 0.17986 0.18679 0.19186 0.19950 0.20431 0.20669 0.21550 0.23015 0.23300 0.24669 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1.47444 1.48322 1.49916 1.51340 1.52964 1.53162 1.57111 1.57531 1.59090 1.63003 1.63866 1.64938 1.65607 1.67760 1.69673 1.71160 1.72713 1.73110 1.74499 1.74766 1.75545 1.77935 1.78697 1.79878 1.80727 1.82169 1.82586 1.83340 1.83905 1.85322 1.85761 1.86102 1.86513 1.87762 1.88320 1.88872 1.89729 1.90044 1.90684 1.91095 1.92088 1.93673 1.93833 1.95098 1.96008 1.96291 1.96730 1.97650 1.99263 1.99549 2.00749 2.01823 2.03254 2.04725 2.05077 2.05552 2.06449 2.07361 2.07831 2.09365 2.10164 2.11203 2.11579 2.12418 2.13073 2.15103 2.15266 2.17017 2.17397 2.18597 2.19320 2.19807 2.20865 2.21817 2.22491 2.23797 2.24802 2.26167 2.27840 2.29248 2.30038 2.30312 2.32330 2.32879 2.34275 2.36505 2.37399 2.38818 2.40008 2.40519 2.41388 2.42214 2.42876 2.43977 2.46288 2.48133 2.49128 2.49487 2.51880 2.52019 2.53599 2.54124 2.55797 2.56024 2.57856 2.58723 2.60042 2.61207 2.62609 2.63582 2.63984 2.64866 2.65129 2.68512 2.69490 2.69851 2.70917 2.71658 2.73390 2.73530 2.75704 2.76355 2.76875 2.79010 2.80804 2.81886 2.82799 2.83171 2.84150 2.84177 2.86351 2.86606 2.88013 2.89096 2.91129 2.91947 2.92342 2.94461 2.96257 2.96968 2.99265 3.00132 3.04157 3.05897 3.08383 3.11505 3.12972 3.14018 3.19508 3.21095 3.22350 3.22591 3.27454 3.29480 3.30658 3.30775 3.33436 3.37364 3.38879 3.40583 3.45450 3.46540 3.47715 3.48959 3.50910 3.54110 3.57664 3.62784 3.70779 3.91189 4.00973 4.05433 4.11292 4.13706 4.15557 4.17186 4.23209 4.28416 4.39085 4.40810 4.41762 4.44144 4.46660 4.50562 4.52469 4.61288 4.66090 4.67161 4.70989 4.74739 4.90075 5.67155 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 F O O O N N N 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 -0.308307 -0.603176 -0.652539 -0.671475 -0.525618 -0.514161 -0.546589 -0.059395 -0.041804 -0.068752 -0.074362 0.253386 0.300555 -0.178480 0.003263 0.324017 -0.202007 -0.077875 0.339250 0.097516 -0.095420 -0.320933 0.474669 0.250121 0.125907 0.097022 0.099293 0.122058 0.110720 0.111188 0.112179 0.111358 0.118465 0.110173 0.136658 0.137888 0.130358 0.124451 0.125334 0.125067 -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 F O O O N N N C C C C C C C C C C C C C C C C -0.308307 -0.603176 -0.652539 -0.671475 -0.525618 -0.264040 -0.546589 0.163534 0.179547 0.153156 0.149175 0.253386 0.300555 -0.060015 0.003263 0.324017 -0.091834 0.196671 0.339250 0.227873 -0.095420 0.053918 0.474669 -1.00000 385.700 -11.564 300.699 -2.245 10.292 146.122 409.906 -18.795 384.663 -0.332 23.347 174.099 -9.6912 0.0002 0.0004 0.0010 5.4522 9.8125 23.3554 40.9631 54.9378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7060 40.6053 54.9158 68.1164 78.2669 87.2556 89.9063 142.1750 166.3196 186.2877 201.1297 210.9223 230.7211 252.1707 267.7673 279.3029 307.4325 324.3458 346.6428 367.1503 383.1418 394.5341 408.5035 425.9800 456.7890 470.0550 485.2173 497.0403 527.6320 546.0821 572.1407 623.9532 643.3445 665.0326 690.2601 708.6848 744.9586 750.6199 765.3624 789.3900 808.2166 814.7235 823.5110 837.7631 849.2897 859.1039 902.3699 918.7001 935.4254 949.7020 967.0896 971.9987 1031.5419 1038.3305 1044.4013 1062.6866 1102.8417 1108.4475 1139.1789 1144.6290 1162.4448 1176.5513 1192.6469 1211.5463 1220.3650 1261.8304 1272.8351 1283.9925 1289.7902 1308.0275 1350.6560 1357.9793 1359.5137 1369.5587 1372.6035 1386.4807 1396.8659 1406.0481 1410.5680 1411.6167 1419.8122 1422.2714 1477.9922 1487.8826 1490.0382 1493.6124 1500.1941 1502.6366 1506.8434 1510.9105 1520.7332 1536.4488 1576.2134 1635.2218 1644.3505 1672.8693 1706.3036 2946.5145 2959.2005 3036.9217 3041.0903 3055.7854 3085.3146 3092.0135 3096.1200 3096.6563 3123.2285 3131.6646 3143.1035 3157.6326 3221.8821 3227.7048 3261.4956 3485.3747 8.8321 7.4884 3.1883 4.8071 5.7180 4.3056 4.2774 5.7198 5.5219 6.0875 3.4268 1.3537 4.8249 3.1853 2.5485 3.7332 4.4458 3.6393 8.6303 3.8001 4.8162 4.8082 2.2299 7.8367 6.0076 3.6676 2.7669 4.8485 4.1292 4.3142 3.1515 4.1196 3.1939 7.1656 5.2441 4.1332 7.9597 7.9544 3.5769 4.4922 6.6910 1.4196 2.4018 1.4948 1.5633 5.1740 2.0218 1.3859 2.3035 2.3862 2.5471 1.3837 2.2756 1.6265 2.7375 3.1038 2.6861 1.9450 4.2294 1.6862 2.1339 3.9119 2.0688 1.1637 3.0735 1.5907 2.6788 1.4204 1.6680 2.0021 1.4656 4.9982 2.1463 1.3359 1.8655 1.4780 1.5173 2.5556 2.8717 1.4693 1.5743 1.3159 1.0803 1.1621 1.1110 1.1200 1.1183 1.2156 1.1869 2.3279 1.3948 2.0917 8.2590 7.0419 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