Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (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 380.2398063999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.358,-3.3723,.1414;.9917,5.9649,.1871;2.6589,-3.5438,.1428;5.0392,-2.8226,-.7219;5.7347,-.8927,.2889;-3.0389,-.6906,-.0461;-5.7182,.2931,.0677;1.7401,.4505,-.0485;-3.9017,-1.0345,1.0911;-3.4054,.5275,-.7748;-5.3747,-.9974,.6779;-4.895,.5152,-1.1272;-1.7006,-1.0974,-.0027;-.683,-.14,-.0537;.6733,-.5116,.0021;-7.1397,.3371,-.273;-1.3876,-2.4488,.0912;.9656,-1.8917,.0679;-.0556,-2.8505,.1209;2.3748,-2.3556,.0571;3.044,-.0366,-.1127;3.4239,-1.3189,-.0712;1.548,1.8696,.0122;1.5457,2.5283,1.2457;1.3607,2.6061,-1.1619;4.8548,-1.6225,-.1323;1.358,3.9092,1.3048;1.1732,3.9871,-1.103;1.1719,4.6388,.1304;-5.5349,1.0301,.7335;-3.6623,-2.0674,1.3439;-3.7519,-.2446,1.8271;-3.2439,1.3498,-.0777;-2.8501,.4905,-1.712;-5.9669,-1.0589,1.5909;-5.5073,-1.7402,-.1087;-5.0671,-.3494,-1.7683;-5.1508,1.5145,-1.4795;-.9514,.9131,-.1383;-7.7322,.3554,.6417;-7.3457,1.2339,-.8573;-7.4008,-.5452,-.8573;.1867,-3.9113,.1854;3.8671,.6717,-.2069;1.691,1.9624,2.1659;1.3609,2.1012,-2.1279;1.3567,4.4181,2.2687;1.0277,4.5569,-2.0207; g16 Output=mol.log NProcShared=52 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 20 21 21 22 23 23 24 24 25 25 27 27 28 28 17 29 20 26 26 9 10 13 11 12 16 30 15 21 23 11 31 32 12 33 34 35 36 37 38 14 17 15 39 18 40 41 42 19 19 20 43 22 22 44 26 24 25 27 45 28 46 29 47 29 48 1.3405 1.3395 1.2247 1.3498 1.2183 1.4683 1.466 1.3994 1.4682 1.4679 1.4624 1.01 1.4374 1.3934 1.4333 1.5303 1.09 1.09 1.5308 1.09 1.09 1.09 1.09 1.09 1.09 1.3981 1.3903 1.4074 1.09 1.4122 1.09 1.09 1.09 1.3916 1.4018 1.4836 1.09 1.4805 1.338 1.09 1.464 1.3984 1.3986 1.3949 1.09 1.3949 1.09 1.3951 1.09 1.395 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|estimate D2E/DX2|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 A88 A89 A90 9 9 10 11 11 11 12 12 16 15 15 21 6 6 6 11 11 31 6 6 6 12 12 33 7 7 7 9 9 35 7 7 7 10 10 37 6 6 14 13 13 15 8 8 14 7 7 7 40 40 41 1 1 13 15 15 19 17 17 18 3 3 18 8 8 22 20 20 21 8 8 24 23 23 27 23 23 28 4 4 5 24 24 29 25 25 29 2 2 27 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 13 13 12 16 30 16 30 30 21 23 23 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 14 17 17 15 39 39 14 18 18 40 41 42 41 42 42 13 19 19 19 20 20 18 43 43 18 22 22 22 44 44 21 26 26 24 25 25 27 45 45 28 46 46 5 22 22 29 47 47 29 48 48 27 28 28 115.6384 118.0242 119.738 109.8824 110.5286 108.9633 110.5431 108.9295 107.9414 117.5245 124.1742 118.2601 110.5369 105.8123 105.8125 107.2772 107.2768 119.9999 110.5507 105.7753 105.7753 107.3071 107.3071 119.9997 111.0215 105.6992 105.6992 107.1821 107.182 119.9999 111.0717 105.6782 105.6781 107.1811 107.1813 119.9999 119.726 119.9953 120.2787 121.2762 119.0254 119.6985 122.4857 120.1396 117.3441 109.4714 109.4712 109.4711 109.4713 109.4713 109.4711 120.6084 119.5536 119.8353 121.2921 120.12 118.5787 119.9384 119.6691 120.3924 121.5465 121.4034 117.0488 126.8181 118.9097 114.2722 118.2013 123.4351 118.3554 120.2618 120.2501 119.4881 120.2608 119.9949 119.7443 120.2588 120.0015 119.7397 125.8003 109.6415 124.5582 120.0029 119.9913 120.0058 119.9981 119.9982 120.0037 120.0051 120.0036 119.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D132 D133 D134 D135 D136 D137 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 16 16 16 30 30 30 11 11 11 16 16 16 30 30 30 11 11 11 12 12 12 30 30 30 21 21 23 23 15 15 23 23 15 15 21 21 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 17 17 6 6 14 14 13 13 39 39 8 8 14 14 1 1 13 13 15 15 20 20 15 15 19 19 3 3 18 18 8 8 44 44 20 20 21 21 8 8 25 25 8 8 24 24 23 23 45 45 23 23 46 46 24 24 47 47 25 25 48 48 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 21 21 21 21 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 11 31 32 11 31 32 12 33 34 12 33 34 14 17 14 17 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 40 41 42 40 41 42 40 41 42 14 18 14 18 22 44 22 44 24 25 24 25 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 15 39 15 39 1 19 1 19 8 18 8 18 19 20 19 20 18 43 18 43 17 43 17 43 3 22 3 22 21 26 21 26 20 26 20 26 4 5 4 5 27 45 27 45 28 46 28 46 29 47 29 47 29 48 29 48 2 28 2 28 2 27 2 27 49.6338 165.4647 -66.1968 -158.8757 -43.0448 85.2937 -49.5854 66.2672 -165.4379 159.4432 -84.7042 43.5908 -120.0053 59.9736 30.2869 -149.7342 60.0431 175.9398 -55.8534 -177.6891 -61.7925 66.4143 -59.2336 56.663 -175.1302 -60.0155 55.8932 -175.9244 177.7254 -66.3659 61.8165 59.282 175.1907 -56.6269 68.4919 -171.5079 -51.5081 -169.6285 -49.6283 70.3714 -50.5846 69.4155 -170.5847 -174.0897 3.8448 8.2918 -173.7737 -3.3046 176.6952 174.4585 -5.5417 89.9946 -89.9719 -87.6076 92.4259 -53.8122 -168.7888 61.1643 -168.7255 76.2979 -53.749 61.1011 -53.8755 176.0777 53.7747 -61.2025 168.7518 -61.1186 -176.0957 53.8586 168.6679 53.6907 -76.355 179.3102 -0.6895 -0.6687 179.3316 -0.0217 179.3709 179.9571 -0.6502 179.9878 1.9987 -0.0124 -178.0015 179.8696 -1.2504 -2.0918 176.7881 179.9556 -0.0444 0.5565 -179.4435 0.8528 -179.1472 -178.044 1.956 178.3632 -2.04 -2.7267 176.8701 -177.6787 1.2582 2.7238 -178.3393 -0.0535 -179.0454 179.9467 0.9548 31.078 -148.945 -149.9867 29.9903 -179.9637 0.0363 0.0031 -179.9969 179.9744 -0.0258 0.0076 -179.9926 -0.0154 179.9846 179.9846 -0.0154 -0.0061 179.9939 179.9942 -0.0059 -179.9973 0.017 0.0027 -179.983 -179.992 -0.0063 0.008 179.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 33 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00243 0.00292 0.00579 0.00725 0.00753 0.01055 0.01286 0.01300 0.01554 0.01625 0.01727 0.01760 0.01833 0.01860 0.02040 0.02073 0.02122 0.02129 0.02130 0.02136 0.02144 0.02155 0.02155 0.02156 0.02166 0.02199 0.02277 0.02518 0.02697 0.02881 0.03012 0.03330 0.04082 0.04604 0.04711 0.04859 0.04960 0.05096 0.05319 0.05511 0.06025 0.06164 0.06282 0.06304 0.07452 0.07919 0.08165 0.08635 0.08968 0.09027 0.09507 0.12446 0.13382 0.14058 0.15541 0.15745 0.15932 0.15956 0.15996 0.15999 0.16001 0.16007 0.16017 0.16109 0.16451 0.17200 0.20359 0.21119 0.21757 0.22269 0.23001 0.23271 0.23555 0.23861 0.24184 0.24361 0.24866 0.24971 0.25006 0.25085 0.25146 0.25378 0.26012 0.27996 0.28030 0.29224 0.30952 0.31693 0.32401 0.33529 0.33907 0.34499 0.34640 0.34793 0.34798 0.34809 0.34811 0.34812 0.34813 0.34813 0.34814 0.34815 0.34816 0.34817 0.34841 0.34876 0.34920 0.35003 0.35096 0.36097 0.36719 0.36785 0.39056 0.40334 0.40815 0.41085 0.41614 0.42131 0.42172 0.43165 0.44746 0.45302 0.45903 0.45969 0.46181 0.46222 0.46420 0.46493 0.46746 0.47593 0.50465 0.55749 0.56948 0.57424 0.64975 0.92856 0.95673 -1.03430395e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A88 A89 A90 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 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-0.04547 0.23147 -2.93394 -2.90075 0.21702 3.12018 -0.01844 -0.00175 -3.14037 -3.12130 0.01692 0.00063 3.13884 0.00201 -3.13766 3.14061 0.00094 0.00018 3.13815 -3.13801 -0.00004 3.14139 -0.00122 -0.00209 3.13848 3.14070 0.00013 0.00267 -3.13791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000118 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -8.651182e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 20 21 21 22 23 23 24 24 25 25 27 27 28 28 17 29 20 26 26 9 10 13 11 12 16 30 15 21 23 11 31 32 12 33 34 35 36 37 38 14 17 15 39 18 40 41 42 19 19 20 43 22 22 44 26 24 25 27 45 28 46 29 47 29 48 1.36 1.3501 1.2433 1.2554 1.2647 1.4686 1.4587 1.4093 1.5126 1.5119 1.5008 1.0257 1.3957 1.3683 1.4425 1.5217 1.0881 1.1026 1.5247 1.1031 1.0919 1.0906 1.0914 1.0912 1.0907 1.3946 1.4172 1.4092 1.081 1.4096 1.089 1.0891 1.0893 1.3704 1.407 1.4879 1.0837 1.4604 1.3688 1.0833 1.546 1.3976 1.3978 1.3944 1.0847 1.3942 1.0847 1.3905 1.084 1.3907 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 9 9 10 11 11 11 12 12 16 15 15 21 6 6 6 11 11 31 6 6 6 12 12 33 7 7 7 9 9 35 7 7 7 10 10 37 6 6 14 13 13 15 8 8 14 7 7 7 40 40 41 1 1 13 15 15 19 17 17 18 3 3 18 8 8 22 20 20 21 8 8 24 23 23 27 23 23 28 4 4 5 24 24 29 25 25 29 2 2 27 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 13 13 12 16 30 16 30 30 21 23 23 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 14 17 17 15 39 39 14 18 18 40 41 42 41 42 42 13 19 19 19 20 20 18 43 43 18 22 22 22 44 44 21 26 26 24 25 25 27 45 45 28 46 46 5 22 22 29 47 47 29 48 48 27 28 28 111.3543 117.4703 117.8007 110.3817 112.0842 107.4548 112.0154 107.4554 107.1801 119.623 121.6056 118.7685 110.3043 110.0148 111.1119 107.5443 110.0308 107.7349 110.0965 112.4561 109.6912 109.9674 106.8635 107.5805 110.5554 107.4442 106.5294 111.247 111.2053 109.682 111.0824 106.4473 107.434 111.048 110.989 109.6753 123.1102 119.7993 116.9978 121.1447 119.9268 118.9262 121.1412 118.1607 120.6929 108.5229 108.624 108.5163 110.297 110.4234 110.3965 118.4309 119.0381 122.5267 117.9463 122.9935 119.0575 120.6606 120.6308 118.6868 119.2599 126.1979 114.5372 126.0567 115.7207 118.2225 118.5844 125.8236 115.5898 119.7156 119.73 120.5449 119.9478 119.7458 120.3061 119.9483 119.7489 120.3025 127.0441 117.7443 115.1953 118.5369 121.5154 119.9476 118.5366 121.5113 119.9518 118.7637 118.7508 122.4854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D131 D132 D133 D134 D135 D136 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 16 16 16 30 30 30 11 11 11 16 16 16 30 30 30 11 11 11 12 12 12 30 30 30 21 21 23 23 15 15 23 23 15 15 21 21 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 17 17 6 6 14 14 13 13 39 39 8 8 14 14 1 1 13 13 15 15 20 20 15 15 19 19 3 3 18 18 8 8 44 44 20 20 21 21 8 8 25 25 8 8 24 24 23 23 45 45 23 23 46 46 24 24 47 47 25 25 48 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 21 21 21 21 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 11 31 32 11 31 32 12 33 34 12 33 34 14 17 14 17 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 40 41 42 40 41 42 40 41 42 14 18 14 18 22 44 22 44 24 25 24 25 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 15 39 15 39 1 19 1 19 8 18 8 18 19 20 19 20 18 43 18 43 17 43 17 43 3 22 3 22 21 26 21 26 20 26 20 26 4 5 4 5 27 45 27 45 28 46 28 46 29 47 29 47 29 48 29 48 2 28 2 28 2 27 2 60.3812 178.8611 -61.919 -159.4722 -40.9922 78.2277 -59.8662 63.1369 -177.1905 160.1319 -76.8649 42.8077 -125.4708 58.1378 12.0976 -164.2937 54.0734 175.642 -66.8735 179.6858 -58.7457 58.7388 -62.8157 58.7529 176.2374 -53.9856 67.0216 -175.5485 -179.6369 -58.6296 58.8003 62.9031 -176.0897 -58.6598 57.9057 177.8371 -62.1154 -177.3815 -57.45 62.5974 -59.7568 60.1746 -179.7779 -179.77 1.046 -0.4014 -179.5854 0.1799 -179.7013 -179.2066 0.9122 92.5384 -88.579 -88.0877 90.7948 -56.9893 -176.2846 61.1365 -176.9706 63.7341 -58.8448 65.9449 -53.3504 -175.9294 56.6112 -61.6501 176.0715 -67.8389 173.8998 51.6214 175.6778 57.4165 -64.8619 -175.8951 4.66 0.5906 -178.8544 -1.5592 177.6782 -178.1671 1.0703 179.2285 -1.6082 -1.3211 177.8422 -179.8455 -0.4414 0.9668 -179.6292 177.5161 -0.7641 -1.7169 -179.9971 0.659 178.9721 -178.7692 -0.4561 177.9853 -1.2445 -2.617 178.1532 -176.8156 3.7362 2.3518 -177.0965 -1.9878 177.5162 177.8906 -2.6054 13.2622 -168.1025 -166.2006 12.4347 178.7732 -1.0567 -0.1001 -179.93 -178.8371 0.9692 0.036 179.8423 0.115 -179.7749 179.944 0.054 0.0104 179.803 -179.7948 -0.0022 179.9884 -0.07 -0.1199 179.8217 179.9488 0.0071 0.1529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2398063999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.358,-3.3723,.1414;.9917,5.9649,.1871;2.6589,-3.5438,.1428;5.0392,-2.8226,-.7219;5.7347,-.8927,.2889;-3.0389,-.6906,-.0461;-5.7182,.2931,.0677;1.7401,.4505,-.0485;-3.9017,-1.0345,1.0911;-3.4054,.5275,-.7748;-5.3747,-.9974,.6779;-4.895,.5152,-1.1272;-1.7006,-1.0974,-.0027;-.683,-.14,-.0537;.6733,-.5116,.0021;-7.1397,.3371,-.273;-1.3876,-2.4488,.0912;.9656,-1.8917,.0679;-.0556,-2.8505,.1209;2.3748,-2.3556,.0571;3.044,-.0366,-.1127;3.4239,-1.3189,-.0712;1.548,1.8696,.0122;1.5457,2.5283,1.2457;1.3607,2.6061,-1.1619;4.8548,-1.6225,-.1323;1.358,3.9092,1.3048;1.1732,3.9871,-1.103;1.1719,4.6388,.1304;-5.5349,1.0301,.7335;-3.6623,-2.0674,1.3439;-3.7519,-.2446,1.8271;-3.2439,1.3498,-.0777;-2.8501,.4905,-1.712;-5.9669,-1.0589,1.5909;-5.5073,-1.7402,-.1087;-5.0671,-.3494,-1.7683;-5.1508,1.5145,-1.4795;-.9514,.9131,-.1383;-7.7322,.3554,.6417;-7.3457,1.2339,-.8573;-7.4008,-.5452,-.8573;.1867,-3.9113,.1854;3.8671,.6717,-.2069;1.691,1.9624,2.1659;1.3609,2.1012,-2.1279;1.3567,4.4181,2.2687;1.0277,4.5569,-2.0207; 0.000000 9.919974 0.000000 5.019831 9.653854 0.000000 7.467665 9.717443 2.633185 0.000000 8.465339 8.338650 4.063277 2.286909 0.000000 2.773138 7.784330 6.375058 8.381994 8.782319 0.000000 4.973081 8.786713 9.214296 11.227320 11.516248 2.856443 0.000000 5.607520 5.569939 4.103075 4.695819 4.227866 4.913345 7.460866 0.000000 2.958082 8.588025 7.087830 9.296449 9.670772 1.468303 2.471749 5.944226 0.000000 4.140641 7.058687 7.361604 9.085001 9.310739 1.465979 2.472609 5.197077 2.483494 0.000000 3.876656 9.446987 8.444478 10.664901 11.116701 2.464602 1.468239 7.296879 1.530307 2.883366 0.000000 4.812315 8.128951 8.668898 10.487779 10.815639 2.463298 1.467914 6.722524 2.882546 1.530766 2.403426 0.000000 2.372364 7.560462 5.001128 6.994174 7.443831 1.399434 4.252006 3.773130 2.458698 2.478464 3.737944 3.750889 0.000000 3.645744 6.335015 4.774177 6.355030 6.470765 2.419397 5.055250 2.494019 3.531392 2.894305 4.825186 4.395752 1.398115 0.000000 4.170346 6.486960 3.627208 4.992592 5.083824 3.716826 6.442291 1.437449 4.731804 4.280081 6.104999 5.773699 2.445115 1.407391 0.000000 6.065973 9.899671 10.547362 12.590108 12.945204 4.233700 1.462421 8.883361 3.771830 3.772672 2.408387 2.408330 5.631577 6.478016 7.863774 0.000000 1.340540 8.744176 4.192356 6.488807 7.292989 2.415970 5.125687 4.267079 3.052989 3.698626 4.283427 4.750963 1.390348 2.418267 2.829839 6.401604 0.000000 3.639216 7.857548 2.366920 4.252596 4.877618 4.182303 7.031823 2.469676 5.047013 5.066391 6.432051 6.447330 2.782898 2.408552 1.412248 8.413064 2.418358 0.000000 2.360877 8.877640 2.801724 5.164114 6.114636 3.686887 6.476889 3.761627 4.362526 4.840901 5.660128 6.025403 2.407210 2.787638 2.452725 7.778202 1.391571 1.401769 0.000000 4.841506 8.435673 1.224694 2.814952 3.671884 5.664894 8.515420 2.878922 6.496839 6.512683 7.892075 7.905318 4.265622 3.777738 2.509674 9.893700 3.763709 1.483632 2.481097 0.000000 6.353980 6.349789 3.537518 3.480480 2.852027 6.118319 8.770256 1.393393 7.119529 6.507791 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40 41 42 43 44 45 46 47 48 F F O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.305212 -0.300038 -0.592633 -0.648709 -0.667399 -0.527279 -0.448785 -0.614434 -0.082769 -0.066440 -0.075030 -0.079704 0.253124 -0.165858 0.298773 -0.194571 0.332696 0.005621 -0.197183 0.348947 0.099359 -0.090027 0.144285 -0.068060 -0.067387 0.475315 -0.155448 -0.155417 0.361884 0.366409 0.168258 0.138752 0.140937 0.167166 0.183940 0.184542 0.185684 0.184396 0.128508 0.182922 0.182810 0.187271 0.117620 0.136696 0.131315 0.131358 0.131884 0.131913 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -54.4248 17.5239 1.2134 57.1893 -148.8080 -205.5140 -150.0917 50.7576 -1.1361 -4.4143 19.3299 -37.3761 18.0462 50.7576 -1.1361 -4.4143 -1831.9402 124.4780 6.6084 -189.7544 334.4778 38.8747 -7.2540 26.4476 12.5271 0.7482 -9736.0138 -6512.9023 -498.6657 1275.2400 43.4313 634.7263 94.2115 21.2936 88.4938 -3503.7901 -1832.2761 -924.9928 -88.3098 42.4419 68.6323 0 -1401.304977 3.584E-9 1.567E-6 14.3713241,-27.78822,13.4168959,37.7370109,-0.8446811,-3.2819581 C01 [X(C21H19F2N3O3)] -21.4123658 6.8944241 0.4773836 -0.000000113 -0.000000014 -0.000001099 0.000000175 -0.000000007 0.000001841 -0.000000162 -0.000000020 0.000002403 0.000000209 -0.000000138 0.000004437 -0.000000089 -0.000000163 0.000004799 0.000000093 0.000000035 -0.000001424 -0.000000187 0.000000085 -0.000003335 -0.000000013 -0.000000008 0.000002081 -0.000000838 -0.000000077 -0.000002085 0.000000224 0.000000097 -0.000001541 -0.000000402 0.000000022 -0.000003104 0.000000648 0.000000111 -0.000002570 -0.000000138 -0.000000068 -0.000000484 0.000000011 0.000000019 0.000000296 -0.000000052 -0.000000047 0.000001251 0.000000340 0.000000119 -0.000004268 -0.000000105 0.000000058 -0.000000298 -0.000000112 -0.000000088 0.000001398 -0.000000051 0.000000007 0.000000570 -0.000000090 -0.000000124 0.000002356 0.000000023 -0.000000074 0.000002931 0.000000044 -0.000000098 0.000003150 0.000000057 -0.000000026 0.000002108 -0.000000817 -0.000000109 0.000001991 0.000000951 0.000000042 0.000001909 -0.000000028 0.000000019 0.000004264 -0.000000751 -0.000000198 0.000001953 0.000000983 0.000000122 0.000001856 0.000000169 -0.000000049 0.000001907 -0.000000673 0.000000017 -0.000003174 -0.000000935 -0.000000022 -0.000001989 -0.000001397 -0.000000099 -0.000001997 -0.000000288 0.000000001 -0.000001377 0.000000842 0.000000118 -0.000001071 -0.000001004 -0.000000007 -0.000003637 0.000000180 0.000000091 -0.000003281 0.000001275 0.000000194 -0.000002696 0.000000799 0.000000134 -0.000002665 -0.000000002 -0.000000025 0.000000274 -0.000000341 0.000000077 -0.000004791 0.000000440 0.000000153 -0.000004391 0.000000845 0.000000188 -0.000004431 -0.000000158 -0.000000028 0.000000666 0.000000055 -0.000000077 0.000003556 -0.000001487 -0.000000175 0.000002045 0.000001595 0.000000095 0.000001897 -0.000001401 -0.000000177 0.000001953 0.000001678 0.000000114 0.000001818 380.2398063999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3338,-3.3455,.0376;.8824,5.8497,-.1435;2.6304,-3.6508,.1318;5.374,-2.7763,-.3542;5.6824,-.5851,.0839;-3.0441,-.6738,-.0326;-5.762,.2906,.1301;1.7505,.3707,-.0145;-3.9396,-1.1573,1.0261;-3.3499,.7047,-.3985;-5.3862,-1.1114,.5559;-4.7854,.807,-.9021;-1.6876,-1.0486,.042;-.6408,-.1273,.0266;.7031,-.5512,.017;-7.1821,.3735,-.3479;-1.3362,-2.4214,.0606;1.0251,-1.923,.0569;-.0343,-2.8485,.0852;2.4251,-2.4268,.0572;3.044,-.0754,-.0277;3.445,-1.3841,-.0162;1.506,1.792,-.0472;1.4518,2.5133,1.1486;1.3484,2.4402,-1.2756;4.9715,-1.6155,-.0962;1.2412,3.8915,1.1213;1.1361,3.8176,-1.3135;1.0868,4.5155,-.1117;-5.6846,.8941,.9559;-3.706,-2.1922,1.2677;-3.8229,-.5627,1.9473;-3.193,1.4073,.4373;-2.7029,1.0196,-1.2198;-6.0703,-1.4055,1.3527;-5.5388,-1.7517,-.3146;-4.9312,.1991,-1.7966;-5.052,1.843,-1.1147;-.8548,.9323,.0308;-7.8371,.0329,.4526;-7.4036,1.409,-.6024;-7.2899,-.2642,-1.2245;.1996,-3.9066,.0989;3.8064,.6939,-.0471;1.5769,1.9974,2.0945;1.3953,1.868,-2.196;1.1983,4.4763,2.0329;1.0138,4.3463,-2.2519; Gaussian 16 GINC-MILES 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 0 0 380.2398063999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3338,-3.3455,.0376;.8824,5.8497,-.1435;2.6304,-3.6508,.1318;5.374,-2.7763,-.3542;5.6824,-.5851,.0839;-3.0441,-.6738,-.0326;-5.762,.2906,.1301;1.7505,.3707,-.0145;-3.9396,-1.1573,1.0261;-3.3499,.7047,-.3985;-5.3862,-1.1114,.5559;-4.7854,.807,-.9021;-1.6876,-1.0486,.042;-.6408,-.1273,.0266;.7031,-.5512,.017;-7.1821,.3735,-.3479;-1.3362,-2.4214,.0606;1.0251,-1.923,.0569;-.0343,-2.8485,.0852;2.4251,-2.4268,.0571;3.044,-.0754,-.0277;3.445,-1.3841,-.0162;1.506,1.792,-.0472;1.4518,2.5133,1.1486;1.3484,2.4402,-1.2756;4.9715,-1.6155,-.0962;1.2412,3.8915,1.1213;1.1361,3.8176,-1.3135;1.0868,4.5155,-.1117;-5.6846,.8941,.9559;-3.706,-2.1922,1.2677;-3.8229,-.5627,1.9473;-3.193,1.4073,.4373;-2.7029,1.0196,-1.2198;-6.0703,-1.4055,1.3527;-5.5388,-1.7517,-.3146;-4.9312,.1991,-1.7966;-5.052,1.843,-1.1147;-.8548,.9323,.0308;-7.8371,.0329,.4526;-7.4036,1.409,-.6024;-7.2899,-.2642,-1.2245;.1996,-3.9066,.0989;3.8064,.6939,-.0471;1.5769,1.9974,2.0945;1.3953,1.868,-2.196;1.1983,4.4763,2.0329;1.0138,4.3463,-2.2519; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 20 21 21 22 23 23 24 24 25 25 27 27 28 28 17 29 20 26 26 9 10 13 11 12 16 30 15 21 23 11 31 32 12 33 34 35 36 37 38 14 17 15 39 18 40 41 42 19 19 20 43 22 22 44 26 24 25 27 45 28 46 29 47 29 48 1.36 1.3501 1.2433 1.2554 1.2647 1.4686 1.4587 1.4093 1.5126 1.5119 1.5008 1.0257 1.3957 1.3683 1.4425 1.5217 1.0881 1.1026 1.5247 1.1031 1.0919 1.0906 1.0914 1.0912 1.0907 1.3946 1.4172 1.4092 1.081 1.4096 1.089 1.0891 1.0893 1.3704 1.407 1.4879 1.0837 1.4604 1.3688 1.0833 1.546 1.3976 1.3978 1.3944 1.0847 1.3942 1.0847 1.3905 1.084 1.3907 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A88 A89 A90 9 9 10 11 11 11 12 12 16 15 15 21 6 6 6 11 11 31 6 6 6 12 12 33 7 7 7 9 9 35 7 7 7 10 10 37 6 6 14 13 13 15 8 8 14 7 7 7 40 40 41 1 1 13 15 15 19 17 17 18 3 3 18 8 8 22 20 20 21 8 8 24 23 23 27 23 23 28 4 4 5 24 24 29 25 25 29 2 2 27 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 13 13 12 16 30 16 30 30 21 23 23 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 14 17 17 15 39 39 14 18 18 40 41 42 41 42 42 13 19 19 19 20 20 18 43 43 18 22 22 22 44 44 21 26 26 24 25 25 27 45 45 28 46 46 5 22 22 29 47 47 29 48 48 27 28 28 111.3543 117.4703 117.8007 110.3817 112.0842 107.4548 112.0154 107.4554 107.1801 119.623 121.6056 118.7685 110.3043 110.0148 111.1119 107.5443 110.0308 107.7349 110.0965 112.4561 109.6912 109.9674 106.8635 107.5805 110.5554 107.4442 106.5294 111.247 111.2053 109.682 111.0824 106.4473 107.434 111.048 110.989 109.6753 123.1102 119.7993 116.9978 121.1447 119.9268 118.9262 121.1412 118.1607 120.6929 108.5229 108.624 108.5163 110.297 110.4234 110.3965 118.4309 119.0381 122.5267 117.9463 122.9935 119.0575 120.6606 120.6308 118.6868 119.2599 126.1979 114.5372 126.0567 115.7207 118.2225 118.5844 125.8236 115.5898 119.7156 119.73 120.5449 119.9478 119.7458 120.3061 119.9483 119.7489 120.3025 127.0441 117.7443 115.1953 118.5369 121.5154 119.9476 118.5366 121.5113 119.9518 118.7637 118.7508 122.4854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D132 D133 D134 D135 D136 D137 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 16 16 16 30 30 30 11 11 11 16 16 16 30 30 30 11 11 11 12 12 12 30 30 30 21 21 23 23 15 15 23 23 15 15 21 21 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 17 17 6 6 14 14 13 13 39 39 8 8 14 14 1 1 13 13 15 15 20 20 15 15 19 19 3 3 18 18 8 8 44 44 20 20 21 21 8 8 25 25 8 8 24 24 23 23 45 45 23 23 46 46 24 24 47 47 25 25 48 48 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 21 21 21 21 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 11 31 32 11 31 32 12 33 34 12 33 34 14 17 14 17 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 40 41 42 40 41 42 40 41 42 14 18 14 18 22 44 22 44 24 25 24 25 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 15 39 15 39 1 19 1 19 8 18 8 18 19 20 19 20 18 43 18 43 17 43 17 43 3 22 3 22 21 26 21 26 20 26 20 26 4 5 4 5 27 45 27 45 28 46 28 46 29 47 29 47 29 48 29 48 2 28 2 28 2 27 2 27 60.3812 178.8611 -61.919 -159.4722 -40.9922 78.2277 -59.8662 63.1369 -177.1905 160.1319 -76.8649 42.8077 -125.4708 58.1378 12.0976 -164.2937 54.0734 175.642 -66.8735 179.6858 -58.7457 58.7388 -62.8157 58.7529 176.2374 -53.9856 67.0216 -175.5485 -179.6369 -58.6296 58.8003 62.9031 -176.0897 -58.6598 57.9057 177.8371 -62.1154 -177.3815 -57.45 62.5974 -59.7568 60.1746 -179.7779 -179.77 1.046 -0.4014 -179.5854 0.1799 -179.7013 -179.2066 0.9122 92.5384 -88.579 -88.0877 90.7948 -56.9893 -176.2846 61.1365 -176.9706 63.7341 -58.8448 65.9449 -53.3504 -175.9294 56.6112 -61.6501 176.0715 -67.8389 173.8998 51.6214 175.6778 57.4165 -64.8619 -175.8951 4.66 0.5906 -178.8544 -1.5592 177.6782 -178.1671 1.0703 179.2285 -1.6082 -1.3211 177.8422 -179.8455 -0.4414 0.9668 -179.6292 177.5161 -0.7641 -1.7169 -179.9971 0.659 178.9721 -178.7692 -0.4561 177.9853 -1.2445 -2.617 178.1532 -176.8156 3.7362 2.3518 -177.0965 -1.9878 177.5162 177.8906 -2.6054 13.2622 -168.1025 -166.2006 12.4347 178.7732 -1.0567 -0.1001 -179.93 -178.8371 0.9692 0.036 179.8423 0.115 -179.7749 179.944 0.054 0.0104 179.803 -179.7948 -0.0022 179.9884 -0.07 -0.1199 179.8217 179.9488 0.0071 0.1529 -179.7887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00246 0.00302 0.00501 0.00558 0.00626 0.00794 0.00993 0.01083 0.01315 0.01404 0.01639 0.01674 0.01745 0.01766 0.01795 0.01820 0.01926 0.01968 0.02098 0.02113 0.02151 0.02178 0.02387 0.02431 0.02444 0.02673 0.02699 0.02740 0.02979 0.03118 0.03359 0.03692 0.03914 0.03976 0.04115 0.04408 0.04458 0.04525 0.04749 0.04826 0.04862 0.04999 0.05842 0.06182 0.06649 0.07237 0.07643 0.07951 0.08841 0.08956 0.09439 0.10080 0.10413 0.10808 0.11327 0.11436 0.12069 0.12122 0.12249 0.12268 0.12586 0.13333 0.15916 0.17028 0.17065 0.17230 0.17838 0.18210 0.18318 0.18671 0.18696 0.19116 0.19238 0.19273 0.19855 0.20205 0.20532 0.20843 0.21123 0.21332 0.22038 0.22187 0.22927 0.23136 0.24788 0.25780 0.25971 0.26957 0.27964 0.28487 0.29923 0.30359 0.30708 0.31611 0.31694 0.32687 0.33390 0.33628 0.34760 0.34802 0.34829 0.34938 0.35202 0.35342 0.35392 0.35425 0.35447 0.35920 0.36228 0.36345 0.36605 0.36635 0.36691 0.36847 0.37174 0.37987 0.38439 0.39336 0.40228 0.40717 0.41898 0.42240 0.42724 0.43143 0.44551 0.45185 0.46952 0.47307 0.47914 0.49073 0.49726 0.51870 0.52248 0.52466 0.57171 0.73779 0.75357 Angle between quadratic step and forces= 77.83 degrees. 1 2 0.00006513 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A88 A89 A90 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 D132 D133 D134 D135 D136 D137 2.57009 2.55131 2.34952 2.37230 2.38987 2.77518 2.75656 2.66313 2.85844 2.85705 2.83602 1.93833 2.63755 2.58570 2.72600 2.87568 2.05618 2.08370 2.88136 2.08449 2.06349 2.06088 2.06236 2.06211 2.06108 2.63533 2.67811 2.66291 2.04274 2.66384 2.05795 2.05807 2.05845 2.58971 2.65889 2.81168 2.04798 2.75983 2.58672 2.04711 2.92157 2.64100 2.64143 2.63501 2.04988 2.63464 2.04988 2.62770 2.04842 2.62801 2.04845 1.94350 2.05024 2.05601 1.92652 1.95624 1.87544 1.95504 1.87545 1.87065 2.08781 2.12242 2.07290 1.92517 1.92012 1.93927 1.87700 1.92040 1.88033 1.92155 1.96273 1.91447 1.91929 1.86512 1.87763 1.92955 1.87526 1.85929 1.94163 1.94090 1.91431 1.93875 1.85786 1.87508 1.93815 1.93712 1.91420 2.14868 2.09089 2.04200 2.11437 2.09312 2.07565 2.11431 2.06229 2.10649 1.89408 1.89585 1.89397 1.92505 1.92725 1.92678 2.06701 2.07761 2.13849 2.05855 2.14664 2.07795 2.10592 2.10540 2.07148 2.08148 2.20257 1.99905 2.20010 2.01971 2.06337 2.06969 2.19604 2.01742 2.08943 2.08968 2.10390 2.09348 2.08996 2.09974 2.09349 2.09001 2.09967 2.21734 2.05503 2.01054 2.06886 2.12084 2.09348 2.06885 2.12077 2.09355 2.07282 2.07259 2.13777 1.05385 3.12172 -1.08069 -2.78331 -0.71545 1.36533 -1.04486 1.10195 -3.09256 2.79483 -1.34155 0.74713 -2.18988 1.01470 0.21114 -2.86747 0.94376 3.06553 -1.16716 3.13611 -1.02531 1.02519 -1.09634 1.02543 3.07592 -0.94223 1.16975 -3.06390 -3.13525 -1.02328 1.02626 1.09787 -3.07335 -1.02381 1.01064 3.10384 -1.08412 -3.09589 -1.00269 1.09253 -1.04295 1.05025 -3.13772 -3.13758 0.01826 -0.00701 -3.13436 0.00314 -3.13638 -3.12775 0.01592 1.61510 -1.54600 -1.53742 1.58467 -0.99465 -3.07675 1.06703 -3.08872 1.11237 -1.02704 1.15095 -0.93114 -3.07055 0.98805 -1.07600 3.07303 -1.18401 3.03512 0.90096 3.06616 1.00211 -1.13205 -3.06995 0.08133 0.01031 -3.12160 -0.02721 3.10107 -3.10960 0.01868 3.12813 -0.02807 -0.02306 3.10393 -3.13890 -0.00770 0.01687 -3.13512 3.09824 -0.01334 -0.02997 -3.14154 0.01150 3.12365 -3.12011 -0.00796 3.10643 -0.02172 -0.04568 3.10936 -3.08601 0.06521 0.04105 -3.09092 -0.03469 3.09824 3.10478 -0.04547 0.23147 -2.93394 -2.90075 0.21703 3.12018 -0.01844 -0.00175 -3.14037 -3.12130 0.01692 0.00063 3.13884 0.00201 -3.13766 3.14061 0.00094 0.00018 3.13815 -3.13801 -0.00004 3.14139 -0.00122 -0.00209 3.13848 3.14070 0.00012 0.00267 -3.13791 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00012 -0.00012 -0.00012 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -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 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2.57009 2.55131 2.34952 2.37230 2.38987 2.77518 2.75656 2.66313 2.85844 2.85705 2.83602 1.93833 2.63755 2.58570 2.72600 2.87568 2.05618 2.08370 2.88136 2.08449 2.06349 2.06088 2.06236 2.06211 2.06108 2.63533 2.67811 2.66291 2.04274 2.66384 2.05795 2.05807 2.05845 2.58971 2.65889 2.81168 2.04798 2.75983 2.58672 2.04711 2.92157 2.64100 2.64143 2.63501 2.04988 2.63464 2.04988 2.62770 2.04842 2.62801 2.04845 1.94350 2.05024 2.05601 1.92652 1.95624 1.87544 1.95504 1.87545 1.87065 2.08781 2.12242 2.07290 1.92517 1.92012 1.93927 1.87700 1.92040 1.88033 1.92155 1.96273 1.91447 1.91929 1.86512 1.87763 1.92955 1.87525 1.85929 1.94163 1.94090 1.91431 1.93875 1.85786 1.87508 1.93815 1.93712 1.91420 2.14868 2.09089 2.04200 2.11437 2.09312 2.07565 2.11431 2.06229 2.10649 1.89408 1.89585 1.89397 1.92505 1.92725 1.92678 2.06701 2.07761 2.13849 2.05855 2.14664 2.07795 2.10592 2.10540 2.07148 2.08148 2.20257 1.99905 2.20010 2.01971 2.06337 2.06969 2.19604 2.01742 2.08943 2.08968 2.10391 2.09348 2.08996 2.09974 2.09349 2.09001 2.09967 2.21734 2.05503 2.01054 2.06886 2.12084 2.09348 2.06885 2.12077 2.09355 2.07282 2.07259 2.13777 1.05385 3.12172 -1.08069 -2.78332 -0.71545 1.36533 -1.04486 1.10195 -3.09256 2.79483 -1.34154 0.74714 -2.18988 1.01470 0.21114 -2.86747 0.94376 3.06553 -1.16716 3.13611 -1.02531 1.02519 -1.09634 1.02543 3.07592 -0.94223 1.16975 -3.06390 -3.13525 -1.02328 1.02626 1.09787 -3.07334 -1.02381 1.01064 3.10384 -1.08412 -3.09589 -1.00269 1.09253 -1.04295 1.05025 -3.13772 -3.13757 0.01826 -0.00700 -3.13435 0.00313 -3.13638 -3.12775 0.01592 1.61498 -1.54612 -1.53754 1.58455 -0.99465 -3.07675 1.06703 -3.08872 1.11237 -1.02704 1.15095 -0.93114 -3.07055 0.98805 -1.07600 3.07303 -1.18401 3.03512 0.90096 3.06615 1.00211 -1.13205 -3.06995 0.08133 0.01030 -3.12160 -0.02721 3.10107 -3.10960 0.01868 3.12813 -0.02806 -0.02306 3.10394 -3.13890 -0.00771 0.01687 -3.13513 3.09824 -0.01333 -0.02996 -3.14154 0.01150 3.12365 -3.12011 -0.00796 3.10643 -0.02172 -0.04568 3.10936 -3.08601 0.06520 0.04105 -3.09092 -0.03469 3.09825 3.10477 -0.04547 0.23146 -2.93395 -2.90076 0.21702 3.12018 -0.01844 -0.00174 -3.14037 -3.12129 0.01692 0.00063 3.13884 0.00200 -3.13767 3.14061 0.00094 0.00018 3.13815 -3.13802 -0.00004 3.14139 -0.00122 -0.00209 3.13848 3.14070 0.00013 0.00267 -3.13791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000463 0.000065 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -8.876557e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 20 21 21 22 23 23 24 24 25 25 27 27 28 28 17 29 20 26 26 9 10 13 11 12 16 30 15 21 23 11 31 32 12 33 34 35 36 37 38 14 17 15 39 18 40 41 42 19 19 20 43 22 22 44 26 24 25 27 45 28 46 29 47 29 48 1.36 1.3501 1.2433 1.2554 1.2647 1.4686 1.4587 1.4093 1.5126 1.5119 1.5008 1.0257 1.3957 1.3683 1.4425 1.5217 1.0881 1.1026 1.5247 1.1031 1.0919 1.0906 1.0914 1.0912 1.0907 1.3946 1.4172 1.4092 1.081 1.4096 1.089 1.0891 1.0893 1.3704 1.407 1.4879 1.0837 1.4604 1.3688 1.0833 1.546 1.3976 1.3978 1.3944 1.0847 1.3942 1.0847 1.3905 1.084 1.3907 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 9 9 10 11 11 11 12 12 16 15 15 21 6 6 6 11 11 31 6 6 6 12 12 33 7 7 7 9 9 35 7 7 7 10 10 37 6 6 14 13 13 15 8 8 14 7 7 7 40 40 41 1 1 13 15 15 19 17 17 18 3 3 18 8 8 22 20 20 21 8 8 24 23 23 27 23 23 28 4 4 5 24 24 29 25 25 29 2 2 27 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 13 13 12 16 30 16 30 30 21 23 23 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 14 17 17 15 39 39 14 18 18 40 41 42 41 42 42 13 19 19 19 20 20 18 43 43 18 22 22 22 44 44 21 26 26 24 25 25 27 45 45 28 46 46 5 22 22 29 47 47 29 48 48 27 28 28 111.3543 117.4703 117.8007 110.3817 112.0842 107.4548 112.0154 107.4554 107.1801 119.623 121.6056 118.7685 110.3043 110.0148 111.1119 107.5443 110.0308 107.7349 110.0965 112.4561 109.6912 109.9674 106.8635 107.5805 110.5554 107.4442 106.5294 111.247 111.2053 109.682 111.0824 106.4473 107.434 111.048 110.989 109.6753 123.1102 119.7993 116.9978 121.1447 119.9268 118.9262 121.1412 118.1607 120.6929 108.5229 108.624 108.5163 110.297 110.4234 110.3965 118.4309 119.0381 122.5267 117.9463 122.9935 119.0575 120.6606 120.6308 118.6868 119.2599 126.1979 114.5372 126.0567 115.7207 118.2225 118.5844 125.8236 115.5898 119.7156 119.73 120.5449 119.9478 119.7458 120.3061 119.9483 119.7489 120.3025 127.0441 117.7443 115.1953 118.5369 121.5154 119.9476 118.5366 121.5113 119.9518 118.7637 118.7508 122.4854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D131 D132 D133 D134 D135 D136 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 16 16 16 30 30 30 11 11 11 16 16 16 30 30 30 11 11 11 12 12 12 30 30 30 21 21 23 23 15 15 23 23 15 15 21 21 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 17 17 6 6 14 14 13 13 39 39 8 8 14 14 1 1 13 13 15 15 20 20 15 15 19 19 3 3 18 18 8 8 44 44 20 20 21 21 8 8 25 25 8 8 24 24 23 23 45 45 23 23 46 46 24 24 47 47 25 25 48 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 21 21 21 21 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 11 31 32 11 31 32 12 33 34 12 33 34 14 17 14 17 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 40 41 42 40 41 42 40 41 42 14 18 14 18 22 44 22 44 24 25 24 25 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 15 39 15 39 1 19 1 19 8 18 8 18 19 20 19 20 18 43 18 43 17 43 17 43 3 22 3 22 21 26 21 26 20 26 20 26 4 5 4 5 27 45 27 45 28 46 28 46 29 47 29 47 29 48 29 48 2 28 2 28 2 27 2 60.3812 178.8611 -61.919 -159.4722 -40.9922 78.2277 -59.8662 63.1369 -177.1905 160.1319 -76.8649 42.8077 -125.4708 58.1378 12.0976 -164.2937 54.0734 175.642 -66.8735 179.6858 -58.7457 58.7388 -62.8157 58.7529 176.2374 -53.9856 67.0216 -175.5485 -179.6369 -58.6296 58.8003 62.9031 -176.0897 -58.6598 57.9057 177.8371 -62.1154 -177.3815 -57.45 62.5974 -59.7568 60.1746 -179.7779 -179.77 1.046 -0.4014 -179.5854 0.1799 -179.7013 -179.2066 0.9122 92.5384 -88.579 -88.0877 90.7948 -56.9893 -176.2846 61.1365 -176.9706 63.7341 -58.8448 65.9449 -53.3504 -175.9294 56.6112 -61.6501 176.0715 -67.8389 173.8998 51.6214 175.6778 57.4165 -64.8619 -175.8951 4.66 0.5906 -178.8544 -1.5592 177.6782 -178.1671 1.0703 179.2285 -1.6082 -1.3211 177.8422 -179.8455 -0.4414 0.9668 -179.6292 177.5161 -0.7641 -1.7169 -179.9971 0.659 178.9721 -178.7692 -0.4561 177.9853 -1.2445 -2.617 178.1532 -176.8156 3.7362 2.3518 -177.0965 -1.9878 177.5162 177.8906 -2.6054 13.2622 -168.1025 -166.2006 12.4347 178.7732 -1.0567 -0.1001 -179.93 -178.8371 0.9692 0.036 179.8423 0.115 -179.7749 179.944 0.054 0.0104 179.803 -179.7948 -0.0022 179.9884 -0.07 -0.1199 179.8217 179.9488 0.0071 0.1529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d,p) (6D, 7F) 48 48 48 1.00e+00 60 F 0.000000 9.743124 0.000000 4.974473 9.663912 0.000000 7.738665 9.727568 2.920286 0.000000 8.478249 8.031079 4.326117 2.255698 0.000000 2.765387 7.614838 6.410102 8.682568 8.727675 0.000000 4.998217 8.667564 9.271840 11.560680 11.477906 2.888524 0.000000 5.522179 5.548832 4.119267 4.811262 4.047571 4.907076 7.514315 0.000000 2.888582 8.585959 7.083996 9.553503 9.684959 1.468560 2.494018 5.982942 0.000000 4.198472 6.666945 7.417301 9.392826 9.136661 1.458707 2.503815 5.125752 2.417558 0.000000 3.817984 9.393689 8.419892 10.926159 11.091120 2.454247 1.512622 7.311260 1.521744 2.890618 0.000000 4.912911 7.624263 8.714113 10.786716 10.605916 2.445637 1.511884 6.610372 2.879552 1.524748 2.483295 0.000000 2.386090 7.363803 5.042314 7.280617 7.384647 1.409270 4.289728 3.719967 2.460096 2.455896 3.734662 3.732428 0.000000 3.636363 6.170386 4.809057 6.583250 6.339978 2.465344 5.139257 2.442957 3.597565 2.865707 4.875189 4.348961 1.394554 0.000000 4.126863 6.405422 3.651784 5.187102 4.979879 3.749466 6.520596 1.395732 4.789605 4.263402 6.138664 5.728278 2.441975 1.409153 0.000000 6.122597 9.750260 10.616571 12.945143 12.907410 4.280179 1.500757 8.938877 3.839948 3.846856 2.499450 2.497827 5.688971 6.571173 7.947622 0.000000 1.360032 8.565912 4.153380 6.732321 7.254846 2.445315 5.191073 4.162842 3.050912 3.746797 4.285316 4.821446 1.417196 2.397412 2.767326 6.492565 0.000000 3.647786 7.776568 2.359653 4.450767 4.845660 4.257571 7.139345 2.406713 5.116118 5.123799 6.481733 6.491163 2.850215 2.449629 1.409645 8.532127 2.413368 0.000000 2.353098 8.749349 2.783243 5.426529 6.148403 3.715108 6.531654 3.682206 4.358586 4.883940 5.646429 6.075427 2.444388 2.788575 2.413680 7.852448 1.370414 1.407027 0.000000 4.846785 8.421488 1.243312 2.997840 3.741995 5.743959 8.626595 2.878640 6.562057 6.585226 7.936973 7.960511 4.337527 3.832565 2.546589 10.015249 3.761303 1.487879 2.495409 0.000000 6.294294 6.308130 3.602794 3.581920 2.689506 6.117384 8.814969 1.368292 7.145062 6.451961 8.513608 7.927359 4.831113 3.685527 2.389195 10.240970 4.969643 2.737952 4.144677 2.433011 0.000000 6.102816 7.675358 2.413178 2.402740 2.377868 6.527855 9.359201 2.439410 7.461298 7.119005 8.853913 8.563054 5.143883 4.274941 2.865853 10.776616 4.893027 2.480214 3.776244 1.460441 1.368833 0.000000 6.414410 4.106465 5.560637 5.993720 4.807323 5.175241 7.423516 1.442539 6.285303 4.988477 7.503004 6.425178 4.274992 2.880567 2.477763 8.808266 5.083508 3.747401 4.891206 4.319072 2.419302 3.721362 0.000000 7.063352 3.622842 6.357664 6.754369 5.350854 5.636137 7.616870 2.456166 6.523544 5.359195 7.761976 6.783840 4.875216 3.551187 3.351477 9.020177 5.771340 4.588542 5.664664 5.152093 3.258848 4.529879 1.397556 0.000000 6.982625 3.622677 6.381536 6.653170 5.457420 5.525928 7.560075 2.456544 6.797306 5.084815 7.830899 6.358565 4.808808 3.499199 3.321974 8.826230 5.712014 4.573494 5.633230 5.159749 3.280252 4.539434 1.397786 2.427455 0.000000 7.508565 8.511873 3.110532 1.255366 1.264664 8.070976 10.903788 3.785047 8.993245 8.644137 10.390464 10.085452 6.684639 5.807570 4.400607 12.317920 6.360933 3.961310 5.158608 2.676963 2.468204 1.546028 4.860400 5.566417 5.564697 0.000000 8.144230 2.358611 7.732721 7.982172 6.390598 6.366847 7.936842 3.734289 7.234687 5.791653 8.322905 7.066036 5.843526 4.570645 4.609351 9.245945 6.900743 5.915000 6.937377 6.515752 4.506207 5.829433 2.417257 1.394387 2.804026 6.761936 0.000000 8.073103 2.358597 7.752325 7.896725 6.481136 6.267922 7.880802 3.734409 7.482406 5.536334 8.386262 6.655636 5.787037 4.529353 4.587365 9.054653 6.850164 5.902885 6.911027 6.521724 4.522005 5.837070 2.417293 2.804051 1.394191 6.760947 2.438188 0.000000 8.574301 1.350095 8.314539 8.462211 6.868362 6.633223 8.050744 4.198761 7.664279 5.855657 8.602768 6.990101 6.219347 4.955773 5.082881 9.251352 7.349940 6.441020 7.451477 7.072229 4.991425 6.354229 2.756369 2.393826 2.393796 7.258157 1.390521 1.390685 0.000000 5.481314 8.300128 9.511781 11.725123 11.495892 3.226071 1.025721 7.516369 2.694044 2.705711 2.066616 2.065974 4.537056 5.229386 6.616036 2.052744 5.540954 7.332394 6.833054 8.809250 8.837109 9.459603 7.315460 7.320309 7.538761 10.998041 7.548381 7.760048 7.752811 0.000000 2.173952 9.365747 6.600604 9.242146 9.598206 2.105803 3.418387 6.163275 1.088084 3.360848 2.120821 3.855940 2.623780 3.898680 4.867937 4.612668 2.669390 4.891028 3.912872 6.253868 7.191724 7.310151 6.690830 6.982787 7.312606 8.802966 7.842662 8.137917 8.358675 3.679265 0.000000 3.688910 8.223815 7.380899 9.735445 9.686231 2.130496 2.791143 5.981884 1.102648 2.707991 2.163565 3.304844 2.902753 3.742300 4.920414 4.174850 3.632925 5.378423 4.800608 6.788610 7.161847 7.573156 6.157895 6.158159 6.793179 9.089893 6.794682 7.376444 7.357571 2.563402 1.769376 0.000000 4.846302 6.056563 7.719447 9.566686 9.103139 2.138648 2.817955 5.071201 2.735167 1.103065 3.341795 2.165710 2.907528 3.006240 4.380825 4.195038 4.271798 5.387766 5.311593 6.812357 6.427641 7.215320 4.739535 4.827400 4.962441 8.722468 5.128503 5.255124 5.317873 2.596153 3.729435 2.560809 0.000000 4.557587 6.110875 7.216917 8.966241 8.636414 2.096090 3.422265 4.659058 3.363452 1.091950 3.859331 2.117355 2.626854 2.668551 3.949406 4.608829 3.917618 4.918034 4.877174 6.309125 5.970491 6.709928 4.436900 5.010214 4.293527 8.191645 5.411498 4.751323 5.273637 3.693230 4.184461 3.713387 1.771081 0.000000 4.410697 10.159562 9.068305 11.651742 11.849380 3.407684 2.113388 8.135657 2.169762 3.862674 1.090571 3.410266 4.588389 5.733393 6.956434 2.700592 5.011302 7.231310 6.334204 8.654082 9.313658 9.613278 8.341648 8.484162 8.759809 11.138444 9.031587 9.290903 9.403568 2.365224 2.493184 2.472776 4.126512 4.882448 0.000000 3.596766 9.952020 8.398973 10.960864 11.288727 2.732254 2.102002 7.597980 2.169836 3.291270 1.091354 2.731184 3.931106 5.171641 6.364941 2.686623 4.272178 6.576717 5.627004 8.001152 8.749681 8.996309 7.890389 8.318685 8.119695 10.513522 8.937332 8.750358 9.122400 2.938611 2.461117 3.078057 4.005882 4.067184 1.783849 0.000000 4.761865 8.274034 8.701650 10.822648 10.807370 2.726710 2.100187 6.917416 3.284920 2.170428 2.731052 1.091222 3.931670 4.673114 5.966330 2.682486 4.820808 6.589136 6.067047 8.027903 8.173601 8.708445 6.858168 7.400833 6.687858 10.210201 7.761814 7.080832 7.595152 2.937125 4.075465 3.978158 3.077530 2.443590 3.713519 2.524106 0.000000 5.969675 7.225993 9.526578 11.428794 11.070689 3.396628 2.112692 7.046482 3.849960 2.169281 3.410386 1.090679 4.584591 4.964235 6.335152 2.698984 5.776986 7.244806 6.973354 8.689785 8.390907 9.155358 6.644513 6.918959 6.430303 10.652248 6.985769 6.498581 6.770079 2.363862 4.875471 4.083417 2.460613 2.491491 4.204438 3.714639 1.783755 0.000000 4.526224 5.218187 5.758605 7.259391 6.711174 2.715955 4.949961 2.665524 3.856592 2.541978 4.998580 4.041792 2.148816 1.080971 2.151222 6.363251 3.388161 3.418658 3.869147 4.694898 4.027303 4.884269 2.513635 3.011586 2.972304 6.360281 3.786714 3.754434 4.077986 4.917711 4.406985 3.836377 2.420370 2.233208 5.866332 5.409540 4.527019 4.445054 0.000000 6.470900 10.498618 11.101449 13.530528 13.538643 4.869115 2.115809 9.604955 4.115318 4.616383 2.706868 3.427436 6.257396 7.210719 8.571215 1.089019 6.959841 9.084154 8.325984 10.560310 10.892233 11.380433 9.520369 9.639568 9.651748 12.925945 9.886954 9.897555 10.002446 2.372432 4.762522 4.324686 4.843219 5.489185 2.449652 3.009242 3.678469 3.672813 7.052643 0.000000 6.979814 9.412091 11.261516 13.447796 13.254784 4.864981 2.117148 9.231511 4.608357 4.119429 3.429864 2.703110 6.255183 6.963544 8.363221 1.089083 7.205870 9.087349 8.538485 10.571261 10.568099 11.217688 8.935005 9.094120 8.838200 12.749381 9.157817 8.901245 9.054126 2.376664 5.489824 4.817707 4.337014 4.757004 3.677181 3.681041 3.000407 2.445465 6.596557 1.787429 0.000000 5.970774 10.263267 10.569808 12.939887 13.042019 4.428906 2.115922 9.143080 4.133606 4.140585 2.740686 2.742895 5.796955 6.767138 8.093874 1.089285 6.461509 8.575138 7.812661 10.034961 10.404637 10.860558 9.109368 9.474343 9.051892 12.387137 9.775044 9.362989 9.708386 2.944927 4.772021 4.708429 4.726469 4.763258 3.071081 2.471136 2.470915 3.075728 6.664648 1.788966 1.788726 0.000000 2.595480 9.783184 2.444484 5.315758 6.410435 4.581435 7.290925 4.551241 5.054837 5.840446 6.262818 6.933271 3.425347 3.872289 3.393969 8.544518 2.136805 2.148988 1.083743 2.672905 4.773349 4.112066 5.848257 6.624632 6.594731 5.297069 7.933487 7.907893 8.471377 7.642251 4.422526 5.547827 6.313586 5.867793 6.865751 6.143626 6.839214 7.880994 4.952883 8.957312 9.303522 8.432696 0.000000 7.350236 5.928031 4.504604 3.820130 2.274250 6.985703 9.578540 2.081410 8.036188 7.164958 9.387588 8.635048 5.764402 4.522995 3.344427 10.997348 6.013573 3.820248 5.226549 3.414367 1.083282 2.109420 2.549117 3.206911 3.255801 2.587091 4.262610 4.300216 4.691017 9.545931 8.154423 7.985202 7.052362 6.622130 10.193929 9.663656 8.924766 8.996259 4.667959 11.672998 11.246485 11.199644 5.847672 0.000000 6.933258 4.509050 6.071599 6.572799 5.250428 5.745673 7.786562 2.669075 6.444024 5.670895 7.779193 7.132731 4.913999 3.702520 3.402146 9.237024 5.669944 4.452565 5.487745 4.944099 3.309444 4.402236 2.152713 1.084748 3.406720 5.419923 2.155812 3.888739 3.383623 7.432488 6.792987 5.977728 5.083923 5.500663 8.402900 8.395977 7.792890 7.366499 3.362483 9.755921 9.395078 9.733926 6.382502 3.355080 0.000000 6.787929 4.508833 6.115656 6.386764 5.440071 5.554217 7.689354 2.669639 6.927940 5.205898 7.901813 6.403276 4.797839 3.614786 3.350997 8.900665 5.563462 4.425378 5.430729 4.958092 3.346090 4.419116 2.152952 3.406703 1.084747 5.415987 3.888710 2.155597 3.383596 7.810746 7.382804 7.092636 5.310331 4.297453 8.890682 8.045144 6.555124 6.537475 3.301094 9.778607 8.953801 8.995730 6.327914 3.436495 4.296272 0.000000 8.811208 2.592847 8.468490 8.702527 7.037283 6.984824 8.341857 4.620880 7.690910 6.389269 8.761258 7.608147 6.543441 5.347986 5.439186 9.629820 7.608684 6.699652 7.678890 7.284381 5.326384 6.602357 3.409842 2.167836 3.887742 7.475289 1.083979 3.411254 2.147898 7.833662 8.313047 7.114207 5.590063 6.143991 9.375020 9.470367 8.398223 7.477227 4.558936 10.192166 9.505016 10.253402 8.660895 5.043349 2.508429 4.972472 0.000000 8.695542 2.592839 8.499956 8.564045 7.181240 6.825943 8.248314 4.621053 8.097670 5.978154 8.867387 6.926803 6.454792 5.286053 5.406497 9.304961 7.528072 6.680910 7.637122 7.293762 5.349774 6.614106 3.409895 3.887782 2.167628 7.473507 3.411269 1.083992 2.148101 8.190024 8.798663 8.070097 5.793768 5.093743 9.811277 9.158385 7.262904 6.659952 4.512010 10.210763 9.066472 9.553230 8.619743 5.099003 4.972517 2.508114 4.290761 0.000000 0.1927230 0.1062347 0.0711140 1 -1401.30497703 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.43D-14 1.00D-09 XBig12= 3.82D+02 9.40D+00. AX will form 52 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.43D-14 1.00D-09 XBig12= 8.52D+01 1.02D+00. 146 vectors produced by pass 2 Test12= 4.43D-14 1.00D-09 XBig12= 6.10D-01 5.92D-02. 144 vectors produced by pass 3 Test12= 4.43D-14 1.00D-09 XBig12= 3.03D-03 5.29D-03. 144 vectors produced by pass 4 Test12= 4.43D-14 1.00D-09 XBig12= 7.24D-06 1.95D-04. 113 vectors produced by pass 5 Test12= 4.43D-14 1.00D-09 XBig12= 8.74D-09 6.13D-06. 30 vectors produced by pass 6 Test12= 4.43D-14 1.00D-09 XBig12= 8.55D-12 2.82D-07. 3 vectors produced by pass 7 Test12= 4.43D-14 1.00D-09 XBig12= 9.10D-15 9.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 874 with 147 vectors. Isotropic polarizability for W= 0.000000 336.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT45312.300S 2021-10-16T13:59:59.000 -14.48199 -14.40165 -14.37284 -10.28563 -10.27593 -10.26470 -10.26340 -10.25538 -10.25094 -10.25089 -10.24905 -10.24620 -10.24408 -10.24401 -10.24236 -10.23050 -10.21416 -10.21414 -10.20901 -10.20897 -10.20411 -10.19989 -10.19844 -10.17096 -1.22692 -1.22454 -1.03907 -1.00230 -0.99137 -0.98108 -0.96688 -0.89406 -0.87737 -0.86080 -0.81366 -0.80030 -0.78685 -0.77121 -0.76886 -0.74868 -0.73518 -0.70805 -0.69559 -0.66141 -0.64675 -0.64057 -0.63793 -0.62661 -0.59400 -0.57251 -0.56270 -0.55161 -0.54405 -0.54153 -0.52652 -0.52061 -0.51277 -0.50884 -0.49922 -0.48913 -0.48205 -0.47177 -0.46915 -0.46777 -0.46034 -0.45271 -0.45061 -0.44390 -0.44239 -0.43547 -0.43220 -0.42681 -0.42122 -0.41736 -0.41345 -0.40695 -0.40467 -0.40108 -0.39693 -0.38793 -0.38115 -0.37395 -0.37163 -0.36997 -0.36182 -0.35711 -0.35441 -0.35106 -0.34131 -0.29091 -0.27499 -0.25995 -0.25945 -0.23603 -0.22494 -0.21157 -0.20813 -0.20189 -0.18991 -0.04155 -0.02821 -0.01668 -0.01194 0.01421 0.03324 0.06724 0.07331 0.08146 0.08780 0.09252 0.09795 0.10865 0.11188 0.12071 0.12827 0.13389 0.13711 0.13817 0.13986 0.14115 0.14636 0.15438 0.15883 0.16152 0.16290 0.16887 0.17151 0.17567 0.18284 0.18607 0.18782 0.19947 0.20667 0.21013 0.22080 0.22478 0.23088 0.23938 0.24621 0.27098 0.27937 0.29209 0.29465 0.31107 0.31747 0.32629 0.33186 0.34173 0.35839 0.37119 0.38337 0.40381 0.43367 0.44076 0.45045 0.46279 0.46956 0.47431 0.48047 0.48532 0.49181 0.49438 0.49754 0.50954 0.51370 0.51769 0.51933 0.52635 0.52756 0.53087 0.53982 0.54796 0.55382 0.56187 0.56603 0.56884 0.57372 0.58117 0.58279 0.58664 0.59075 0.59371 0.60381 0.60891 0.61165 0.62315 0.63281 0.63720 0.63877 0.65578 0.65694 0.66318 0.67213 0.67797 0.68879 0.69277 0.70213 0.70940 0.70988 0.72049 0.73623 0.74509 0.74654 0.75218 0.76347 0.77316 0.77516 0.78169 0.78801 0.79560 0.79879 0.80653 0.80929 0.81448 0.82055 0.82330 0.83935 0.83989 0.84153 0.84515 0.84897 0.85523 0.85876 0.85992 0.86736 0.87388 0.87703 0.88308 0.90023 0.90333 0.90743 0.91067 0.91580 0.92298 0.92784 0.93581 0.94411 0.95388 0.96315 0.96715 0.98280 1.00000 1.01167 1.01331 1.02843 1.03526 1.03724 1.05195 1.06910 1.07618 1.10626 1.10901 1.11317 1.12793 1.13869 1.14447 1.16125 1.16746 1.17129 1.17958 1.18375 1.19555 1.20318 1.20954 1.21600 1.22126 1.22452 1.23042 1.23905 1.25065 1.26558 1.27279 1.28622 1.29600 1.32692 1.34581 1.35009 1.35530 1.36562 1.37517 1.37955 1.38236 1.38450 1.39064 1.39214 1.40050 1.40394 1.41663 1.43043 1.43239 1.43427 1.43880 1.46612 1.47490 1.48255 1.48788 1.49513 1.51177 1.53946 1.54388 1.56704 1.60088 1.61147 1.61816 1.62367 1.64914 1.65491 1.68548 1.70590 1.71325 1.72036 1.73022 1.73676 1.74320 1.74788 1.75136 1.75420 1.76241 1.77212 1.78010 1.78525 1.79805 1.80042 1.80832 1.81521 1.81871 1.82553 1.83121 1.84079 1.84599 1.85160 1.85459 1.85706 1.86306 1.87795 1.87838 1.88704 1.89243 1.89993 1.90242 1.90312 1.91267 1.91799 1.92265 1.92953 1.93543 1.94095 1.95123 1.95321 1.95631 1.96279 1.97024 1.97806 1.98713 1.99020 1.99178 1.99942 2.00566 2.01648 2.02080 2.03240 2.04094 2.05181 2.05302 2.06168 2.08156 2.08562 2.10220 2.11335 2.11717 2.12317 2.12986 2.13735 2.14920 2.15823 2.16949 2.18089 2.18435 2.19750 2.21171 2.22686 2.24018 2.24693 2.25456 2.26210 2.27716 2.28095 2.29071 2.29607 2.30620 2.30817 2.32607 2.32893 2.33639 2.34876 2.35082 2.35583 2.36892 2.37310 2.39665 2.39956 2.40242 2.40311 2.42567 2.42797 2.44097 2.44708 2.45629 2.46398 2.47096 2.49327 2.49438 2.49993 2.50666 2.51422 2.51659 2.52022 2.53398 2.54249 2.55978 2.57248 2.57957 2.58591 2.58811 2.59121 2.60442 2.61326 2.63576 2.64016 2.65123 2.65937 2.67017 2.67460 2.68239 2.69375 2.70696 2.70848 2.71397 2.74000 2.74771 2.75152 2.76093 2.76873 2.77847 2.79204 2.80015 2.80808 2.81540 2.82098 2.82718 2.83572 2.85244 2.86362 2.88586 2.89650 2.90936 2.93323 2.93755 2.94271 2.95692 2.97094 3.00044 3.00717 3.02058 3.03325 3.03855 3.06600 3.07940 3.10328 3.12307 3.13291 3.15850 3.18095 3.20319 3.21188 3.21689 3.23291 3.25026 3.27189 3.28386 3.29742 3.30768 3.32845 3.35395 3.36638 3.40742 3.44194 3.45593 3.45701 3.46185 3.48677 3.50669 3.53653 3.60808 3.69793 3.82535 3.91147 4.00468 4.08411 4.08728 4.12354 4.13265 4.14020 4.14862 4.16319 4.22782 4.24551 4.34961 4.36998 4.39010 4.41579 4.41954 4.42755 4.46526 4.48311 4.49589 4.52103 4.60920 4.64190 4.68873 4.73192 4.77051 4.89984 5.30945 5.67607 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F F O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.305212 -0.300038 -0.592633 -0.648709 -0.667399 -0.527279 -0.448785 -0.614434 -0.082769 -0.066440 -0.075030 -0.079704 0.253125 -0.165858 0.298773 -0.194571 0.332697 0.005621 -0.197183 0.348947 0.099359 -0.090027 0.144284 -0.068061 -0.067387 0.475315 -0.155448 -0.155417 0.361884 0.366409 0.168258 0.138752 0.140937 0.167166 0.183940 0.184542 0.185684 0.184396 0.128508 0.182922 0.182810 0.187271 0.117620 0.136696 0.131315 0.131358 0.131884 0.131913 -0.00000 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 F F O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.305212 -0.300038 -0.592633 -0.648709 -0.667399 -0.527279 -0.082375 -0.614434 0.224240 0.241663 0.293452 0.290375 0.253125 -0.037350 0.298773 0.358432 0.332697 0.005621 -0.079563 0.348947 0.236054 -0.090027 0.144284 0.063254 0.063972 0.475315 -0.023564 -0.023503 0.361884 -0.00001 396.491 -31.670 398.076 -3.075 -5.076 215.731 419.424 -32.931 497.155 -0.285 -1.421 268.365 -1.5984 -0.0017 -0.0011 0.0008 6.7839 8.1963 11.0751 24.6874 34.3715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2866 24.5365 34.3039 43.5913 47.3988 61.8147 72.6271 83.9433 118.2004 147.4325 155.8228 172.6266 185.7377 203.2556 218.8272 230.3667 257.6656 259.5343 280.6775 286.7137 300.2233 329.3361 345.1720 370.4918 375.2935 386.7540 396.2357 417.8815 431.9421 440.3801 449.7711 468.3004 471.9135 498.6011 503.5113 536.0259 545.2185 552.9558 576.8512 624.0950 641.3876 650.4035 663.9880 690.4263 696.8710 729.5523 738.0496 744.5693 767.9556 780.9736 803.6371 812.3834 826.5023 829.9595 837.8508 852.8173 853.0988 865.5921 921.3834 932.6168 936.7351 956.1049 969.2785 969.8883 982.8093 984.8056 1027.5781 1030.4573 1045.9676 1059.0977 1061.1680 1094.9428 1103.9822 1115.8675 1152.4517 1168.2583 1173.6840 1183.5323 1189.7226 1203.8009 1225.6310 1241.7112 1261.3576 1267.2273 1284.8537 1304.9935 1312.2298 1314.3681 1341.9935 1349.1694 1354.7271 1363.8521 1367.0608 1386.0805 1390.4243 1401.6050 1411.4621 1416.8830 1434.3614 1436.5786 1445.9941 1447.6862 1476.4800 1485.7941 1491.4127 1502.4607 1503.9807 1506.6743 1510.4743 1517.3025 1531.4320 1547.3639 1580.6707 1632.2697 1645.8903 1651.4084 1657.9570 1676.7656 1710.6369 2978.4354 2982.0369 3099.5232 3110.2203 3112.4007 3127.0019 3175.4058 3177.1694 3177.8773 3201.3954 3203.6353 3212.9033 3213.7882 3228.7854 3228.8587 3229.5070 3232.8747 3248.7682 3440.0014 3.8214 5.3505 7.9901 9.5436 4.8302 6.3980 4.3772 11.2829 5.6747 6.1120 6.6008 6.4218 5.6488 4.4655 6.2469 1.0826 4.5937 4.3309 6.8737 4.3514 3.6078 9.2580 2.8672 6.0519 4.0355 4.3255 4.8666 8.5400 3.1319 4.8300 6.2520 3.4168 2.3330 2.9901 4.2524 5.1056 6.9778 4.2683 3.9448 5.2557 5.0395 4.9243 7.1124 5.3932 4.9405 6.7932 4.7885 7.9959 6.1400 3.7154 3.1537 8.0025 1.2420 7.1319 1.6517 2.1917 1.5377 3.8530 1.3786 2.3740 3.2058 1.3338 1.3327 1.3836 3.3663 3.4058 1.7804 2.4489 2.4627 1.6043 1.8578 2.3218 2.6680 1.2493 2.3689 2.0405 1.1410 2.2309 2.4783 1.4583 1.8899 2.6854 2.0315 2.8689 1.8335 1.3408 1.2880 3.7732 11.2333 2.5322 1.7043 10.9069 1.7549 1.2992 4.5193 1.6745 1.6716 1.9514 1.2962 1.2077 3.3512 1.3625 1.1883 1.0871 5.3624 1.1568 1.0934 1.0805 1.0791 1.1008 3.3576 2.8220 8.4676 7.7392 7.5059 9.6632 6.5534 8.6242 11.9069 1.0735 1.0744 1.0304 1.0594 1.0608 1.0897 1.1015 1.0983 1.1108 1.1091 1.1092 1.0898 1.0902 1.0954 1.0908 1.0958 1.0910 1.0896 1.0769 0.0002 0.0019 0.0055 0.0107 0.0064 0.0144 0.0136 0.0468 0.0467 0.0783 0.0944 0.1128 0.1148 0.1087 0.1762 0.0338 0.1797 0.1719 0.3190 0.2108 0.1916 0.5916 0.2013 0.4894 0.3349 0.3812 0.4502 0.8786 0.3443 0.5519 0.7452 0.4415 0.3061 0.4380 0.6352 0.8643 1.2221 0.7689 0.7734 1.2061 1.2215 1.2273 1.8475 1.5147 1.4136 2.1303 1.5368 2.6117 2.1335 1.3351 1.2000 3.1117 0.4999 2.8945 0.6831 0.9392 0.6593 1.7009 0.6896 1.2166 1.6574 0.7184 0.7377 0.7669 1.9158 1.9461 1.1076 1.5321 1.5874 1.0602 1.2326 1.6401 1.9159 0.9165 1.8537 1.6408 0.9260 1.8411 2.0668 1.2451 1.6727 2.4395 1.9043 2.7144 1.7833 1.3454 1.3068 3.8406 11.9195 2.7156 1.8429 11.9533 1.9323 1.4706 5.1477 1.9382 1.9621 2.3082 1.5712 1.4685 4.1284 1.6825 1.5263 1.4140 7.0275 1.5386 1.4572 1.4452 1.4505 1.4932 4.6395 3.9810 12.4650 12.1488 11.9800 15.5267 10.6136 14.2861 20.5288 5.6110 5.6294 5.8324 6.0379 6.0542 6.2779 6.5441 6.5321 6.6092 6.6973 6.7075 6.6281 6.6342 6.7283 6.7005 6.7338 6.7185 6.7757 7.5086 0.3252 0.9664 4.4710 0.7419 4.0659 0.4150 6.4823 0.1578 0.9844 5.7321 4.1727 0.8858 11.6713 19.1911 5.2246 0.4057 1.7013 2.0425 4.5044 5.3839 1.1223 2.2181 4.2726 9.9654 3.7812 10.6079 4.5913 4.2649 0.0057 0.3103 0.7864 2.9301 0.7482 3.4975 2.5006 2.5168 30.9501 42.8793 9.7152 69.7738 0.1910 1.8412 1.9303 22.4239 7.7119 45.8655 63.5458 13.8253 7.4393 14.4974 35.1759 34.5145 0.2618 68.9990 5.0131 24.9650 28.9665 36.2341 23.6152 52.1879 59.1501 3.1788 0.8016 7.4580 46.7661 28.3523 40.5253 14.8871 2.2902 41.2387 0.2600 15.4691 17.2693 18.1138 25.3475 8.8076 32.5525 36.7775 14.2831 41.9597 7.0765 15.6268 314.6626 96.1697 515.7531 43.5195 3.0843 239.7601 3.4704 12.0561 27.5460 708.5017 23.4696 8.8566 173.7346 0.1877 4.8425 6.2695 109.1502 41.5076 0.2054 2.1334 0.2674 10.8969 191.5097 15.0930 90.7819 61.4150 59.3847 12.5297 431.4977 360.5930 70.5185 42.7608 4.9749 303.2531 93.3067 43.5751 1272.0220 31.5462 124.7258 6.2042 3.8434 8.9920 8.7518 7.8434 2.6050 5.7814 1.7315 2.3537 6.8473 1.8394 2.1465 8.2541 2.7969 5.5505 2.9760 59.1990 0.00 -0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 0.07 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.02 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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