Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 1-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 368.2291063999997 -1 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;1;2;6;7;8;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.713,-3.2649,-.3379;.9235,5.9567,.0115;2.2955,-3.5954,-.2594;4.6848,-2.9798,.6599;5.4535,-1.038,-.2722;-3.3139,-.574,-.0386;-5.9599,.4521,.269;1.4977,.4166,.061;-3.6492,.7586,-.5521;-4.1791,-1.0789,1.0361;-5.1405,.849,-.8748;-5.651,-.9238,.6555;-1.9882,-1.0206,-.0811;.4026,-.5093,-.0365;-.9423,-.0979,.0161;.6531,-1.8948,-.1476;-1.7158,-2.3771,-.2191;-.3965,-2.8188,-.247;2.0472,-2.4026,-.1355;2.785,-.113,.1243;3.1258,-1.4044,.0423;1.3504,1.8423,.0484;1.1711,2.543,1.2453;1.3843,2.5436,-1.1612;4.5457,-1.7543,.1114;1.027,3.9303,1.2329;1.2403,3.931,-1.1738;1.0617,4.6244,.0234;-5.6812,1.0393,1.0421;-3.4527,1.4507,.2667;-3.1078,.8595,-1.4927;-3.9742,-2.1472,1.1063;-3.9971,-.4315,1.8939;-5.3466,.1124,-1.6514;-5.369,1.9008,-1.0468;-6.2373,-1.1136,1.5546;-5.8165,-1.5232,-.2397;-1.1793,.9594,.1348;-.1862,-3.8837,-.3463;3.6281,.5656,.2537;1.1435,2.005,2.1929;1.5237,2.006,-2.0991;.8873,4.472,2.1684;1.2673,4.4732,-2.119; 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 R43 R44 R45 R46 R47 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 21 22 22 23 23 24 24 26 26 27 27 17 28 19 25 25 9 10 13 11 12 29 14 20 22 11 30 31 12 32 33 34 35 36 37 15 17 15 16 38 18 19 18 39 21 21 40 25 23 24 26 41 27 42 28 43 28 44 1.3404 1.3395 1.2247 1.3498 1.2183 1.4669 1.4692 1.3995 1.4619 1.4622 1.01 1.4374 1.3934 1.4333 1.5285 1.09 1.09 1.5282 1.09 1.09 1.09 1.09 1.09 1.09 1.3981 1.3904 1.4074 1.4123 1.09 1.4019 1.4838 1.3916 1.09 1.4803 1.3381 1.09 1.464 1.3985 1.3986 1.3948 1.09 1.3949 1.09 1.3949 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 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 9 9 10 11 11 12 14 14 20 6 6 6 11 11 30 6 6 6 12 12 32 7 7 7 9 9 34 7 7 7 10 10 36 6 6 15 8 8 15 13 13 14 14 14 18 1 1 13 16 16 17 3 3 16 8 8 21 19 19 20 8 8 23 22 22 26 22 22 27 4 4 5 23 23 28 24 24 28 2 2 26 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 10 13 13 12 29 29 20 22 22 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 15 17 17 15 16 16 14 38 38 18 19 19 13 18 18 17 39 39 16 21 21 21 40 40 20 25 25 23 24 24 26 41 41 27 42 42 5 21 21 28 43 43 28 44 44 26 27 27 115.6989 119.7197 118.0588 110.1133 106.6388 106.6443 117.5231 124.1827 118.2542 110.5264 105.8196 105.8196 107.2744 107.2743 120.0 110.4963 105.8573 105.8574 107.2505 107.2507 119.9999 111.4456 105.5428 105.5431 107.1538 107.1536 120.0 111.3963 105.5609 105.5611 107.1573 107.157 120.0 119.729 119.9932 120.2778 122.494 120.1407 117.3346 121.2883 119.0188 119.6928 121.2897 120.1154 118.5853 120.6114 119.5583 119.8275 119.9465 120.3936 119.6599 121.5346 121.4122 117.0519 126.8201 118.9056 114.2743 118.2001 123.4477 118.3447 120.267 120.256 119.477 120.2641 119.998 119.7379 120.2675 119.9983 119.7343 125.7985 109.6401 124.5614 120.0026 119.9945 120.0029 119.9903 120.0022 120.0074 120.0029 119.9985 119.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 29 29 29 11 11 11 29 29 29 20 20 22 22 14 14 22 22 14 14 20 20 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 17 17 6 6 15 15 8 8 16 16 8 8 15 15 14 14 19 19 14 14 18 18 1 1 13 13 3 3 16 16 8 8 40 40 19 19 20 20 8 8 24 24 8 8 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 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 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 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 20 20 20 20 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 11 30 31 11 30 31 12 32 33 12 32 33 15 17 15 17 9 34 35 9 34 35 10 36 37 10 36 37 15 16 15 16 21 40 21 40 23 24 23 24 7 34 35 7 34 35 7 34 35 7 36 37 7 36 37 7 36 37 14 38 14 38 1 18 1 18 13 38 13 38 18 19 18 19 17 39 17 39 3 21 3 21 16 39 16 39 20 25 20 25 19 25 19 25 4 5 4 5 26 41 26 41 27 42 27 42 28 43 28 43 28 44 28 44 2 27 2 27 2 26 2 26 -49.159 66.6675 -164.9854 159.7018 -84.4716 43.8755 49.2135 165.0178 -66.5911 -159.1474 -43.3431 85.048 30.4642 -149.555 -120.0065 59.9743 -59.5211 56.4653 -175.5074 55.8072 171.7936 -60.1791 59.5648 175.541 -56.4112 -55.76 60.2161 -171.736 174.0558 -3.8752 -8.2899 173.7791 3.3234 -176.6767 -174.4738 5.5262 89.9959 -89.977 -92.3657 87.6614 53.3281 -61.6671 168.3236 -61.5869 -176.5821 53.4085 168.2431 53.2479 -76.7615 -53.393 -168.386 61.6002 -168.3238 76.6832 -53.3307 61.5381 -53.4549 176.5312 -179.3481 0.6521 0.6712 -179.3287 1.2695 -179.3336 -178.7498 0.6471 -179.9908 0.0091 -2.0049 177.995 -179.862 1.2825 2.1024 -176.7531 -0.8646 179.1355 178.008 -1.9919 -178.3838 2.0202 2.73 -176.866 178.8545 -1.1456 -0.5488 179.4511 177.6868 -1.2949 -2.7166 178.3016 0.0463 179.081 -179.9537 -0.919 -31.0056 148.9792 150.014 -30.0012 -179.9633 0.0368 0.0099 -179.99 179.9676 -0.0322 -0.0055 179.9946 -0.0126 179.9877 179.9874 -0.0124 0.0038 -179.9961 -179.9963 0.0038 -179.9908 0.0108 0.0089 -179.9895 179.9952 -0.0064 -0.0049 179.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 48 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00386 0.00648 0.00869 0.00891 0.01028 0.01159 0.01281 0.01496 0.01703 0.01759 0.01792 0.01833 0.01937 0.02046 0.02069 0.02098 0.02128 0.02134 0.02142 0.02148 0.02154 0.02155 0.02157 0.02162 0.02196 0.02235 0.02383 0.02708 0.02912 0.03014 0.03410 0.04330 0.04437 0.04632 0.05155 0.05440 0.05664 0.05816 0.06102 0.07275 0.08339 0.09010 0.09091 0.09280 0.09578 0.09646 0.11906 0.12362 0.12765 0.13491 0.15234 0.15851 0.15909 0.15977 0.15993 0.16005 0.16046 0.16600 0.19169 0.20218 0.21790 0.21970 0.22505 0.22841 0.23183 0.23237 0.23756 0.24167 0.24343 0.24722 0.24869 0.25012 0.25192 0.25479 0.26131 0.27771 0.28142 0.29011 0.29922 0.32132 0.33609 0.34273 0.34613 0.34663 0.34777 0.34798 0.34806 0.34810 0.34813 0.34813 0.34815 0.34817 0.34821 0.34835 0.34869 0.34950 0.35122 0.36287 0.36937 0.37187 0.38519 0.39422 0.41368 0.41805 0.42118 0.42203 0.42594 0.43773 0.44363 0.45742 0.45860 0.46099 0.46167 0.46337 0.46389 0.46510 0.47693 0.49887 0.52403 0.55619 0.56958 0.57311 0.66229 0.82730 0.93407 -3.49890182e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.57164 2.55220 2.35124 2.37264 2.39120 2.77063 2.79308 2.64876 2.77106 2.77264 1.92736 2.64237 2.58571 2.72306 2.90117 2.08855 2.06734 2.89483 2.05791 2.08674 2.07389 2.06881 2.06896 2.07417 2.64163 2.68464 2.66173 2.66376 2.04179 2.66087 2.80809 2.58874 2.04803 2.76174 2.58673 2.04727 2.92058 2.64069 2.64302 2.63571 2.04990 2.63377 2.04978 2.62660 2.04849 2.62861 2.04853 1.95062 2.05150 2.04427 1.92587 1.89522 1.89439 2.08725 2.12599 2.06995 1.91842 1.94458 1.90118 1.90900 1.91001 1.88004 1.92382 1.90971 1.91498 1.92114 1.91047 1.88327 1.99218 1.88423 1.90423 1.89616 1.90578 1.87794 1.98570 1.90366 1.88538 1.90840 1.89930 1.87842 2.15028 2.10068 2.03096 2.11567 2.05963 2.10759 2.12114 2.08491 2.07697 2.05425 2.14961 2.07933 2.07026 2.07007 2.14271 2.10894 2.07062 2.10333 2.08296 2.20139 1.99881 2.20119 2.02063 2.06129 2.06874 2.19752 2.01692 2.08836 2.09282 2.10169 2.09497 2.08942 2.09879 2.09423 2.09065 2.09831 2.21384 2.05704 2.01213 2.06901 2.12020 2.09396 2.06967 2.12019 2.09328 2.07381 2.07262 2.13676 -0.97790 1.14115 -3.07045 2.86823 -1.29591 0.77567 0.98109 3.09608 -1.12404 -2.86186 -0.74688 1.31619 0.20644 -2.87903 -2.19301 1.00471 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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 2.57164 2.55220 2.35124 2.37264 2.39120 2.77063 2.79308 2.64876 2.77106 2.77264 1.92736 2.64237 2.58571 2.72306 2.90117 2.08855 2.06734 2.89483 2.05791 2.08674 2.07389 2.06881 2.06896 2.07417 2.64163 2.68464 2.66173 2.66376 2.04179 2.66087 2.80809 2.58874 2.04803 2.76174 2.58673 2.04727 2.92058 2.64069 2.64302 2.63571 2.04990 2.63377 2.04978 2.62660 2.04849 2.62861 2.04853 1.95062 2.05150 2.04427 1.92587 1.89522 1.89439 2.08724 2.12599 2.06995 1.91842 1.94458 1.90118 1.90900 1.91001 1.88004 1.92382 1.90971 1.91498 1.92114 1.91047 1.88327 1.99218 1.88423 1.90423 1.89616 1.90578 1.87794 1.98570 1.90366 1.88538 1.90840 1.89930 1.87842 2.15028 2.10068 2.03096 2.11567 2.05963 2.10759 2.12114 2.08491 2.07697 2.05425 2.14961 2.07933 2.07026 2.07007 2.14271 2.10894 2.07062 2.10333 2.08296 2.20139 1.99881 2.20119 2.02063 2.06129 2.06874 2.19752 2.01692 2.08836 2.09282 2.10169 2.09497 2.08942 2.09879 2.09423 2.09065 2.09831 2.21384 2.05704 2.01213 2.06901 2.12020 2.09396 2.06967 2.12019 2.09328 2.07381 2.07262 2.13676 -0.97790 1.14115 -3.07045 2.86823 -1.29591 0.77567 0.98109 3.09608 -1.12404 -2.86186 -0.74688 1.31619 0.20644 -2.87903 -2.19301 1.00471 -0.90332 1.20677 -3.04042 1.17098 -3.00212 -0.96612 0.89988 3.03546 -1.21082 -1.17493 0.96065 2.99756 3.08333 -0.03267 -0.05616 3.11103 0.01619 -3.13854 -3.12744 0.00101 1.84772 -1.32070 -1.29179 1.82298 0.95127 -1.15217 3.08752 -1.18893 2.99081 0.94732 3.03845 0.93501 -1.10848 -0.94654 -3.07951 1.15635 -3.05470 1.09552 -0.95181 1.16130 -0.97167 -3.01899 -3.08771 0.07356 -0.00017 -3.12208 -0.00450 3.11890 -3.09368 0.02972 3.13720 -0.02399 -0.03069 3.09131 -3.13483 0.00871 0.03223 -3.10741 -0.00352 3.11196 3.13621 -0.03150 -3.10541 0.03019 0.03816 -3.10943 3.09516 -0.01982 -0.02824 3.13996 3.08928 -0.05374 -0.04585 3.09432 0.02575 -3.11456 -3.10242 0.04045 -0.18251 2.97767 2.95769 -0.16532 3.11028 -0.03032 -0.00434 3.13824 -3.11879 0.01860 -0.00423 3.13316 0.00871 -3.13763 -3.13388 0.00297 0.00811 3.13928 -3.12927 0.00190 3.13793 -0.00477 0.00101 3.14149 3.13683 -0.00365 0.00550 -3.13498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000005 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.277465e-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 R43 R44 R45 R46 R47 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 21 22 22 23 23 24 24 26 26 27 27 17 28 19 25 25 9 10 13 11 12 29 14 20 22 11 30 31 12 32 33 34 35 36 37 15 17 15 16 38 18 19 18 39 21 21 40 25 23 24 26 41 27 42 28 43 28 44 1.3609 1.3506 1.2442 1.2555 1.2654 1.4662 1.478 1.4017 1.4664 1.4672 1.0199 1.3983 1.3683 1.441 1.5352 1.1052 1.094 1.5319 1.089 1.1043 1.0975 1.0948 1.0948 1.0976 1.3979 1.4207 1.4085 1.4096 1.0805 1.4081 1.486 1.3699 1.0838 1.4615 1.3688 1.0834 1.5455 1.3974 1.3986 1.3948 1.0848 1.3937 1.0847 1.3899 1.084 1.391 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 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 9 9 10 11 11 12 14 14 20 6 6 6 11 11 30 6 6 6 12 12 32 7 7 7 9 9 34 7 7 7 10 10 36 6 6 15 8 8 15 13 13 14 14 14 18 1 1 13 16 16 17 3 3 16 8 8 21 19 19 20 8 8 23 22 22 26 22 22 27 4 4 5 23 23 28 24 24 28 2 2 26 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 10 13 13 12 29 29 20 22 22 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 15 17 17 15 16 16 14 38 38 18 19 19 13 18 18 17 39 39 16 21 21 21 40 40 20 25 25 23 24 24 26 41 41 27 42 42 5 21 21 28 43 43 28 44 44 26 27 27 111.7622 117.5425 117.128 110.3442 108.5884 108.5403 119.5903 121.8104 118.5992 109.9173 111.4161 108.9293 109.3779 109.4354 107.7184 110.227 109.4184 109.7205 110.073 109.4616 107.9034 114.1438 107.9586 109.1041 108.6422 109.1929 107.5979 113.772 109.0717 108.0241 109.343 108.822 107.6258 123.2018 120.3601 116.3654 121.219 118.0084 120.7561 121.5326 119.4566 119.0014 117.6996 123.1634 119.1369 118.6173 118.6065 122.7682 120.8332 118.6379 120.5118 119.3449 126.1306 114.5235 126.1192 115.7738 118.103 118.5303 125.9087 115.561 119.6542 119.9099 120.4179 120.0329 119.715 120.2521 119.9903 119.7852 120.2241 126.8439 117.8598 115.2865 118.5455 121.4788 119.9751 118.5834 121.4779 119.936 118.8203 118.7524 122.4273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 29 29 29 11 11 11 29 29 29 20 20 22 22 14 14 22 22 14 14 20 20 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 17 17 6 6 15 15 8 8 16 16 8 8 15 15 14 14 19 19 14 14 18 18 1 1 13 13 3 3 16 16 8 8 40 40 19 19 20 20 8 8 24 24 8 8 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 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 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 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 20 20 20 20 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 11 30 31 11 30 31 12 32 33 12 32 33 15 17 15 17 9 34 35 9 34 35 10 36 37 10 36 37 15 16 15 16 21 40 21 40 23 24 23 24 7 34 35 7 34 35 7 34 35 7 36 37 7 36 37 7 36 37 14 38 14 38 1 18 1 18 13 38 13 38 18 19 18 19 17 39 17 39 3 21 3 21 16 39 16 39 20 25 20 25 19 25 19 25 4 5 4 5 26 41 26 41 27 42 27 42 28 43 28 43 28 44 28 44 2 27 2 27 2 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0.0579 179.9941 179.7273 -0.2089 0.3152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2291063999997 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0.55844 0.55892 0.56565 0.56693 0.57114 0.57597 0.57921 0.58210 0.58570 0.59346 0.60109 0.60367 0.60799 0.61689 0.62737 0.63425 0.63591 0.63745 0.64437 0.65207 0.65861 0.67389 0.67753 0.68530 0.70209 0.70494 0.71493 0.72797 0.73710 0.74764 0.75031 0.76054 0.76565 0.77492 0.78141 0.78816 0.79485 0.79681 0.80761 0.81048 0.81703 0.81994 0.83175 0.83589 0.84051 0.84328 0.84574 0.85070 0.85905 0.86301 0.87090 0.87274 0.88267 0.89217 0.89876 0.91350 0.91474 0.91868 0.92455 0.92746 0.94017 0.94263 0.94873 0.96204 0.96726 0.97686 0.99204 1.00256 1.01285 1.02232 1.02924 1.04169 1.04235 1.05765 1.07671 1.08546 1.10490 1.11115 1.12288 1.13751 1.14285 1.15821 1.16820 1.17202 1.17453 1.19475 1.20121 1.20750 1.21138 1.21913 1.22528 1.23470 1.24183 1.25118 1.26126 1.26771 1.28124 1.29261 1.29727 1.30876 1.33923 1.35171 1.35393 1.37328 1.37488 1.37721 1.38552 1.38880 1.39052 1.39946 1.40749 1.41299 1.42932 1.43120 1.43382 1.44270 1.45011 1.46525 1.47488 1.48375 1.49648 1.51042 1.51349 1.54949 1.56790 1.59165 1.60887 1.62184 1.64415 1.66459 1.67789 1.69843 1.71163 1.71971 1.72490 1.73431 1.74466 1.75057 1.75454 1.76129 1.76844 1.77670 1.78296 1.80001 1.81096 1.81676 1.82283 1.82491 1.83330 1.83804 1.84817 1.85029 1.85305 1.86069 1.87117 1.87780 1.88271 1.88936 1.89414 1.89935 1.90380 1.90684 1.91438 1.91969 1.92687 1.92818 1.93323 1.94390 1.94789 1.95423 1.95861 1.96149 1.96863 1.98089 1.98795 1.99212 2.00218 2.00851 2.01533 2.02497 2.04581 2.05349 2.06274 2.08143 2.09022 2.10145 2.10601 2.11840 2.12686 2.13023 2.14218 2.15678 2.16743 2.17801 2.17883 2.18664 2.19720 2.20933 2.21692 2.23052 2.23586 2.24463 2.25473 2.26137 2.27595 2.28856 2.30107 2.30502 2.31400 2.32239 2.32987 2.33475 2.35121 2.35940 2.36929 2.38695 2.39604 2.40061 2.40192 2.40964 2.41162 2.42830 2.43463 2.44384 2.45358 2.46506 2.46970 2.47269 2.49083 2.49798 2.51412 2.51711 2.52214 2.53364 2.53565 2.54159 2.55983 2.57373 2.58334 2.58689 2.59812 2.60874 2.62044 2.62780 2.64249 2.64745 2.65072 2.67617 2.68798 2.69796 2.70016 2.71367 2.72038 2.73179 2.74273 2.74566 2.76290 2.77052 2.77369 2.80126 2.80537 2.81544 2.82499 2.83721 2.84623 2.84966 2.86608 2.88051 2.89385 2.90765 2.93984 2.94437 2.96642 2.97154 2.99321 2.99546 3.00458 3.03206 3.03563 3.05358 3.07277 3.08263 3.11013 3.13394 3.14036 3.18255 3.20566 3.21740 3.22597 3.23523 3.27455 3.29246 3.30427 3.32965 3.33290 3.35438 3.37961 3.38893 3.46009 3.47251 3.48822 3.50783 3.50947 3.57626 3.61038 3.70139 3.82639 3.91434 4.00728 4.05326 4.08881 4.11190 4.13329 4.14500 4.15810 4.16635 4.22360 4.25319 4.36161 4.38973 4.40190 4.42138 4.43117 4.46101 4.48186 4.49815 4.51788 4.61132 4.65927 4.70909 4.73986 4.76957 4.90348 5.31143 5.66819 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 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 H H H H H H H H H H H H H H H H -0.307559 -0.301027 -0.596403 -0.649992 -0.669426 -0.525526 -0.514242 -0.616087 -0.040280 -0.059796 -0.074255 -0.068724 0.258231 0.295335 -0.172799 0.001855 0.326119 -0.201961 0.344220 0.095949 -0.093326 0.160664 -0.073583 -0.072235 0.475129 -0.156495 -0.154955 0.360048 0.250185 0.099740 0.121218 0.126177 0.097556 0.112142 0.111397 0.110857 0.111198 0.121443 0.111560 0.134632 0.130476 0.130766 0.130834 0.130938 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -25.7857 17.3413 0.3718 31.0767 -299.7858 -209.5514 -149.7574 55.6352 -11.6979 1.7919 -80.0876 10.1468 69.9408 55.6352 -11.6979 1.7919 -583.8417 139.7630 -8.0936 -167.1837 269.2292 11.7921 9.5688 26.6914 -6.2167 27.6786 -14420.9996 -6643.1731 -477.7878 1443.9588 -521.1942 631.5448 71.2844 -82.8600 46.3279 -3274.1566 -1619.0550 -937.8023 109.8083 -66.3553 57.0713 0 -1361.5321239 3.036E-9 2.366E-7 -59.5431899,7.5439032,51.9992867,41.3634181,-8.6970943,1.3322602 C01 [X(C20H16F2N3O3)] -10.3580531 6.8450328 0.1806727 0.000000260 -0.000000087 -0.000000426 -0.000000395 0.000000143 0.000000633 0.000000259 0.000000358 -0.000000281 0.000000190 0.000000438 -0.000000124 0.000000131 0.000000536 0.000000112 0.000000114 -0.000000165 -0.000000121 0.000000001 -0.000000369 -0.000000156 -0.000000006 0.000000227 0.000000085 -0.000000006 -0.000000157 -0.000000043 0.000000073 -0.000000328 -0.000000294 -0.000000075 -0.000000220 -0.000000047 0.000000053 -0.000000349 -0.000000292 -0.000000031 -0.000000092 -0.000000196 0.000000007 -0.000000024 -0.000000017 -0.000000042 0.000000048 -0.000000049 0.000000202 -0.000000016 -0.000000173 0.000000232 -0.000000057 -0.000000295 0.000000239 0.000000087 -0.000000298 0.000000207 0.000000145 -0.000000182 0.000000122 0.000000189 0.000000090 0.000000204 0.000000187 -0.000000031 -0.000000115 0.000000215 0.000000269 -0.000000208 0.000000092 0.000000350 -0.000000122 0.000000305 0.000000235 -0.000000037 0.000000186 0.000000016 -0.000000294 0.000000026 0.000000447 -0.000000211 0.000000268 0.000000424 -0.000000272 0.000000045 0.000000493 -0.000000088 -0.000000464 -0.000000115 -0.000000102 -0.000000217 0.000000035 -0.000000012 -0.000000013 0.000000016 0.000000136 -0.000000321 -0.000000360 -0.000000010 -0.000000412 -0.000000206 0.000000055 -0.000000115 -0.000000133 -0.000000087 -0.000000198 0.000000026 0.000000060 -0.000000515 -0.000000354 0.000000140 -0.000000309 -0.000000362 -0.000000050 0.000000019 0.000000063 0.000000287 0.000000087 -0.000000400 -0.000000005 0.000000328 0.000000199 -0.000000190 -0.000000048 0.000000278 -0.000000041 0.000000309 0.000000199 -0.000000369 -0.000000064 0.000000501 -0.000000203 0.000000298 0.000000484 368.2291063999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;7;8;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6648,-3.2767,-.2577;.8189,5.8472,-.0076;2.2812,-3.7049,-.0773;5.0385,-2.9084,.4218;5.4057,-.706,.1095;-3.3174,-.5759,-.1398;-6.0115,.4994,.1337;1.501,.3398,.0318;-3.5747,.8423,-.4083;-4.2391,-1.1164,.8815;-5.0398,1.0386,-.8231;-5.693,-.897,.4519;-1.9802,-.9917,-.078;.4292,-.5566,-.0223;-.9039,-.1017,-.0189;.7202,-1.9356,-.0488;-1.654,-2.3729,-.1416;-.3637,-2.8322,-.1117;2.1042,-2.4752,-.0112;2.7807,-.1403,.0959;3.1488,-1.4587,.096;1.2991,1.7665,.0246;1.4735,2.4954,1.2041;.9619,2.4172,-1.1666;4.6662,-1.7274,.2145;1.3167,3.8813,1.1979;.793,3.8006,-1.1811;.9764,4.5059,.0038;-5.9607,1.0474,.9923;-3.3576,1.4665,.4775;-2.9193,1.1747,-1.2186;-4.0458,-2.1794,1.0173;-4.061,-.6128,1.8479;-5.2013,.5395,-1.787;-5.2331,2.1065,-.9668;-6.3621,-1.2445,1.2458;-5.8938,-1.5031,-.4409;-1.095,.9596,.0492;-.1567,-3.8948,-.161;3.563,.608,.1384;1.7318,1.9787,2.1222;.8367,1.8423,-2.0778;1.45,4.47,2.0983;.5338,4.3297,-2.091; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2291063999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;7;8;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6648,-3.2767,-.2577;.8189,5.8472,-.0076;2.2812,-3.7049,-.0773;5.0385,-2.9084,.4218;5.4057,-.706,.1095;-3.3174,-.5759,-.1398;-6.0115,.4994,.1337;1.501,.3398,.0318;-3.5747,.8423,-.4083;-4.2391,-1.1164,.8815;-5.0398,1.0386,-.8231;-5.693,-.897,.4519;-1.9802,-.9917,-.078;.4292,-.5566,-.0223;-.9039,-.1017,-.0189;.7202,-1.9356,-.0488;-1.654,-2.3729,-.1416;-.3637,-2.8322,-.1117;2.1042,-2.4752,-.0112;2.7807,-.1403,.0959;3.1488,-1.4587,.096;1.2991,1.7665,.0246;1.4735,2.4954,1.2041;.9619,2.4172,-1.1666;4.6662,-1.7274,.2145;1.3167,3.8813,1.1979;.793,3.8006,-1.1811;.9764,4.5059,.0038;-5.9607,1.0474,.9923;-3.3576,1.4665,.4775;-2.9193,1.1747,-1.2186;-4.0458,-2.1794,1.0173;-4.061,-.6128,1.8479;-5.2013,.5395,-1.787;-5.2331,2.1065,-.9668;-6.3621,-1.2445,1.2458;-5.8938,-1.5031,-.4409;-1.095,.9596,.0492;-.1567,-3.8948,-.161;3.563,.608,.1384;1.7318,1.9787,2.1222;.8367,1.8423,-2.0778;1.45,4.47,2.0983;.5338,4.3297,-2.091; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 21 22 22 23 23 24 24 26 26 27 27 17 28 19 25 25 9 10 13 11 12 29 14 20 22 11 30 31 12 32 33 34 35 36 37 15 17 15 16 38 18 19 18 39 21 21 40 25 23 24 26 41 27 42 28 43 28 44 1.3609 1.3506 1.2442 1.2555 1.2654 1.4662 1.478 1.4017 1.4664 1.4672 1.0199 1.3983 1.3683 1.441 1.5352 1.1052 1.094 1.5319 1.089 1.1043 1.0975 1.0948 1.0948 1.0976 1.3979 1.4207 1.4085 1.4096 1.0805 1.4081 1.486 1.3699 1.0838 1.4615 1.3688 1.0834 1.5455 1.3974 1.3986 1.3948 1.0848 1.3937 1.0847 1.3899 1.084 1.391 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 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 9 9 10 11 11 12 14 14 20 6 6 6 11 11 30 6 6 6 12 12 32 7 7 7 9 9 34 7 7 7 10 10 36 6 6 15 8 8 15 13 13 14 14 14 18 1 1 13 16 16 17 3 3 16 8 8 21 19 19 20 8 8 23 22 22 26 22 22 27 4 4 5 23 23 28 24 24 28 2 2 26 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 10 13 13 12 29 29 20 22 22 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 15 17 17 15 16 16 14 38 38 18 19 19 13 18 18 17 39 39 16 21 21 21 40 40 20 25 25 23 24 24 26 41 41 27 42 42 5 21 21 28 43 43 28 44 44 26 27 27 111.7622 117.5425 117.128 110.3442 108.5884 108.5403 119.5903 121.8104 118.5992 109.9173 111.4161 108.9293 109.3779 109.4354 107.7184 110.227 109.4184 109.7205 110.073 109.4616 107.9034 114.1438 107.9586 109.1041 108.6422 109.1929 107.5979 113.772 109.0717 108.0241 109.343 108.822 107.6258 123.2018 120.3601 116.3654 121.219 118.0084 120.7561 121.5326 119.4566 119.0014 117.6996 123.1634 119.1369 118.6173 118.6065 122.7682 120.8332 118.6379 120.5118 119.3449 126.1306 114.5235 126.1192 115.7738 118.103 118.5303 125.9087 115.561 119.6542 119.9099 120.4179 120.0329 119.715 120.2521 119.9903 119.7852 120.2241 126.8439 117.8598 115.2865 118.5455 121.4788 119.9751 118.5834 121.4779 119.936 118.8203 118.7524 122.4273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 29 29 29 11 11 11 29 29 29 20 20 22 22 14 14 22 22 14 14 20 20 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 17 17 6 6 15 15 8 8 16 16 8 8 15 15 14 14 19 19 14 14 18 18 1 1 13 13 3 3 16 16 8 8 40 40 19 19 20 20 8 8 24 24 8 8 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 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 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 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 20 20 20 20 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 11 30 31 11 30 31 12 32 33 12 32 33 15 17 15 17 9 34 35 9 34 35 10 36 37 10 36 37 15 16 15 16 21 40 21 40 23 24 23 24 7 34 35 7 34 35 7 34 35 7 36 37 7 36 37 7 36 37 14 38 14 38 1 18 1 18 13 38 13 38 18 19 18 19 17 39 17 39 3 21 3 21 16 39 16 39 20 25 20 25 19 25 19 25 4 5 4 5 26 41 26 41 27 42 27 42 28 43 28 43 28 44 28 44 2 27 2 27 2 26 2 26 -56.0293 65.3832 -175.9241 164.3373 -74.2502 44.4425 56.2124 177.3922 -64.403 -163.9727 -42.7929 75.412 11.8282 -164.9561 -125.6502 57.5655 -51.7562 69.1428 -174.203 67.0921 -172.009 -55.3547 51.5591 173.9188 -69.3752 -67.3184 55.0413 171.7473 176.6616 -1.8718 -3.2178 178.2488 0.9279 -179.8251 -179.1888 0.0582 105.8666 -75.6704 -74.014 104.4491 54.5036 -66.0147 176.9018 -68.1209 171.3607 54.2773 174.0903 53.5719 -63.5115 -54.2329 -176.443 66.2539 -175.0214 62.7685 -54.5346 66.5377 -55.6724 -172.9755 -176.9129 4.2148 -0.0096 -178.8819 -0.2577 178.6999 -177.2548 1.7028 179.7484 -1.3742 -1.7583 177.119 -179.6126 0.4988 1.8468 -178.0417 -0.2017 178.302 179.6915 -1.8048 -177.9268 1.73 2.1862 -178.157 177.3398 -1.1358 -1.6178 179.9065 177.0028 -3.0792 -2.6268 177.2912 1.4755 -178.4509 -177.7558 2.3179 -10.4567 170.6079 169.4634 -9.4719 178.2062 -1.7372 -0.2489 179.8077 -178.6937 1.0658 -0.2425 179.517 0.4988 -179.773 -179.5581 0.1701 0.4645 179.8672 -179.2939 0.1088 179.7903 -0.2735 0.0579 179.9941 179.7273 -0.2089 0.3152 -179.6211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00406 0.00490 0.00570 0.00643 0.00783 0.00927 0.01079 0.01320 0.01414 0.01650 0.01692 0.01746 0.01766 0.01795 0.01831 0.01896 0.02060 0.02143 0.02166 0.02181 0.02200 0.02380 0.02432 0.02476 0.02537 0.02690 0.02728 0.02967 0.03112 0.03340 0.03675 0.04182 0.04326 0.04400 0.04499 0.04732 0.04814 0.05967 0.06100 0.07206 0.07454 0.08135 0.08550 0.08860 0.08930 0.09464 0.10052 0.10427 0.10532 0.10831 0.11313 0.11383 0.12026 0.12117 0.12178 0.12285 0.15570 0.16985 0.17127 0.18081 0.18226 0.18669 0.18688 0.19064 0.19218 0.19433 0.19891 0.20295 0.20487 0.20843 0.21026 0.21253 0.22077 0.22678 0.23368 0.23963 0.24050 0.26004 0.26960 0.27556 0.27961 0.28774 0.30435 0.30736 0.30892 0.31639 0.32421 0.32832 0.33247 0.33365 0.33465 0.34087 0.34423 0.34716 0.34864 0.35286 0.36181 0.36346 0.36589 0.36609 0.36686 0.36824 0.37046 0.37948 0.38244 0.39369 0.40391 0.40586 0.41870 0.42618 0.42990 0.43430 0.43904 0.45188 0.47187 0.47309 0.47888 0.48872 0.49868 0.51448 0.52202 0.52445 0.57069 0.73163 0.75304 Angle between quadratic step and forces= 81.43 degrees. 1 2 0.00001163 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 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 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 2.57164 2.55220 2.35124 2.37264 2.39120 2.77063 2.79308 2.64876 2.77106 2.77264 1.92736 2.64237 2.58571 2.72306 2.90117 2.08855 2.06734 2.89483 2.05791 2.08674 2.07389 2.06881 2.06896 2.07417 2.64163 2.68464 2.66173 2.66376 2.04179 2.66087 2.80809 2.58874 2.04803 2.76174 2.58673 2.04727 2.92058 2.64069 2.64302 2.63571 2.04990 2.63377 2.04978 2.62660 2.04849 2.62861 2.04853 1.95062 2.05150 2.04427 1.92587 1.89522 1.89439 2.08725 2.12599 2.06995 1.91842 1.94458 1.90118 1.90900 1.91001 1.88004 1.92382 1.90971 1.91498 1.92114 1.91047 1.88327 1.99218 1.88423 1.90423 1.89616 1.90578 1.87794 1.98570 1.90366 1.88538 1.90840 1.89930 1.87842 2.15028 2.10068 2.03096 2.11567 2.05963 2.10759 2.12114 2.08491 2.07697 2.05425 2.14961 2.07933 2.07026 2.07007 2.14271 2.10894 2.07062 2.10333 2.08296 2.20139 1.99881 2.20119 2.02063 2.06129 2.06874 2.19752 2.01692 2.08836 2.09282 2.10169 2.09497 2.08942 2.09879 2.09423 2.09065 2.09831 2.21384 2.05704 2.01213 2.06901 2.12020 2.09396 2.06967 2.12019 2.09328 2.07381 2.07262 2.13676 -0.97790 1.14115 -3.07045 2.86823 -1.29591 0.77567 0.98109 3.09608 -1.12404 -2.86186 -0.74688 1.31619 0.20644 -2.87903 -2.19301 1.00471 -0.90332 1.20677 -3.04042 1.17098 -3.00212 -0.96612 0.89988 3.03546 -1.21082 -1.17493 0.96065 2.99756 3.08333 -0.03267 -0.05616 3.11103 0.01619 -3.13854 -3.12743 0.00102 1.84772 -1.32070 -1.29179 1.82298 0.95127 -1.15217 3.08752 -1.18893 2.99081 0.94732 3.03845 0.93501 -1.10848 -0.94654 -3.07951 1.15635 -3.05470 1.09552 -0.95181 1.16130 -0.97167 -3.01899 -3.08771 0.07356 -0.00017 -3.12208 -0.00450 3.11890 -3.09368 0.02972 3.13720 -0.02398 -0.03069 3.09131 -3.13483 0.00871 0.03223 -3.10741 -0.00352 3.11196 3.13621 -0.03150 -3.10541 0.03019 0.03816 -3.10943 3.09516 -0.01982 -0.02824 3.13996 3.08928 -0.05374 -0.04585 3.09432 0.02575 -3.11456 -3.10242 0.04045 -0.18250 2.97767 2.95769 -0.16532 3.11028 -0.03032 -0.00434 3.13824 -3.11879 0.01860 -0.00423 3.13316 0.00871 -3.13763 -3.13388 0.00297 0.00811 3.13928 -3.12927 0.00190 3.13793 -0.00477 0.00101 3.14149 3.13683 -0.00365 0.00550 -3.13498 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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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5.460057 6.717707 3.410522 3.886578 2.166902 7.686364 3.410423 1.084033 2.148252 7.903100 5.471607 4.758037 8.544221 7.813811 6.881119 6.282029 9.474182 8.835069 4.311770 8.476120 5.291256 4.971323 2.505835 4.290600 0.000000 0.1931899 0.1279546 0.0800126 1 -1361.53212390 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.00D-14 1.00D-09 XBig12= 3.88D+02 8.18D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.00D-14 1.00D-09 XBig12= 8.70D+01 1.20D+00. 132 vectors produced by pass 2 Test12= 4.00D-14 1.00D-09 XBig12= 6.78D-01 5.82D-02. 132 vectors produced by pass 3 Test12= 4.00D-14 1.00D-09 XBig12= 4.40D-03 6.45D-03. 132 vectors produced by pass 4 Test12= 4.00D-14 1.00D-09 XBig12= 1.13D-05 3.38D-04. 111 vectors produced by pass 5 Test12= 4.00D-14 1.00D-09 XBig12= 1.35D-08 6.80D-06. 33 vectors produced by pass 6 Test12= 4.00D-14 1.00D-09 XBig12= 1.27D-11 2.73D-07. 3 vectors produced by pass 7 Test12= 4.00D-14 1.00D-09 XBig12= 1.42D-14 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-14 Solved reduced A of dimension 807 with 135 vectors. Isotropic polarizability for W= 0.000000 329.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.40190 4.42138 4.43117 4.46101 4.48186 4.49815 4.51788 4.61132 4.65927 4.70909 4.73986 4.76957 4.90348 5.31143 5.66819 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 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 H H H H H H H H H H H H H H H H -0.307560 -0.301027 -0.596402 -0.649992 -0.669427 -0.525526 -0.514243 -0.616088 -0.040280 -0.059796 -0.074255 -0.068724 0.258231 0.295336 -0.172798 0.001854 0.326119 -0.201962 0.344220 0.095949 -0.093326 0.160663 -0.073583 -0.072234 0.475130 -0.156496 -0.154956 0.360049 0.250185 0.099740 0.121218 0.126177 0.097556 0.112142 0.111397 0.110857 0.111198 0.121442 0.111560 0.134632 0.130477 0.130766 0.130834 0.130939 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.307560 -0.301027 -0.596402 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