Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 35 35 (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 246.15409999999986 -1 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0001,1.2864,.6797;2.2552,-2.2216,-.852;-.7088,-3.3337,.3876;-1.8865,-2.2938,-1.2743;.8131,-1.0771,.6488;.0544,1.1785,.6498;1.2334,.2803,1.0591;-.9734,.1851,.1525;.3578,2.2063,-.4357;-2.2524,.7242,-.3959;-.4718,-1.0548,.1795;2.4509,.0098,.2014;-.9384,2.8578,-.936;-1.9479,1.8117,-1.4382;1.9174,-1.3193,-.1134;3.5583,.6584,-.1425;-1.1073,-2.2603,-.3322;3.9394,2.0491,.2908;-3.2934,.3132,1.6709;-.3396,1.6859,1.54;1.4263,.3258,2.1396;.8675,1.7435,-1.2898;1.0294,2.9787,-.0454;-2.8667,-.0449,-.8748;-1.3895,3.4444,-.1262;-.7064,3.5583,-1.7463;-2.8747,2.3289,-1.7136;-1.5488,1.3436,-2.3472;4.2587,.154,-.8026;4.9212,2.0286,.7734;3.2202,2.4693,.9998;3.9956,2.7074,-.5811;-4.058,.7331,2.3314;-2.4196,.0918,2.2907;-3.6991,-.6033,1.2298; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 16 16 18 18 18 19 19 19 10 19 15 17 17 7 11 15 7 8 9 20 12 21 10 11 13 22 23 14 24 17 15 16 14 25 26 27 28 18 29 30 31 32 33 34 35 1.4255 1.4197 1.214 1.3524 1.223 1.479 1.3681 1.3635 1.5376 1.5134 1.5254 1.0978 1.5136 1.0985 1.4924 1.3378 1.5346 1.097 1.0954 1.5368 1.0946 1.4557 1.4664 1.3286 1.5381 1.097 1.096 1.0965 1.0976 1.5057 1.0866 1.0942 1.0938 1.094 1.0942 1.0939 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 11 7 7 7 8 8 9 5 5 5 6 6 12 6 6 10 6 6 6 13 13 22 1 1 1 8 8 14 5 5 8 7 7 15 9 9 9 14 14 25 10 10 10 13 13 27 2 2 5 12 12 18 3 3 4 16 16 16 30 30 31 1 1 1 33 33 34 1 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 11 15 15 8 9 20 9 20 20 6 12 21 12 21 21 10 11 11 13 22 23 22 23 23 8 14 24 14 24 24 8 17 17 15 16 16 14 25 26 25 26 26 13 27 28 27 28 28 5 12 12 18 29 29 4 11 11 30 31 32 31 32 32 33 34 35 34 35 35 111.3957 110.3095 95.0455 124.8754 102.9888 115.5003 109.2282 110.0914 109.0321 109.6952 104.1445 84.685 111.1476 124.7711 111.8555 115.0561 117.7522 110.3094 131.5714 110.4913 111.2358 110.0902 108.5256 109.5521 106.8584 108.3439 109.6695 108.2315 109.5749 112.8245 108.1595 111.9733 121.1384 126.6386 89.4834 136.873 133.6417 111.8447 109.4934 109.4874 109.5624 109.4058 106.9214 112.9477 109.6731 109.3871 108.4191 108.7734 107.4876 134.226 134.6722 90.7822 125.9706 117.8966 116.1311 125.1663 109.9716 124.8621 109.678 112.0199 109.8436 108.1363 108.464 108.6156 107.623 111.6713 111.6555 107.0873 107.7857 110.7792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 10 10 10 11 11 11 15 15 15 7 7 15 15 7 7 11 11 8 8 8 9 9 9 20 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 5 5 6 6 21 21 6 6 6 11 11 11 6 6 10 10 6 6 6 22 22 22 23 23 23 1 1 1 8 8 8 24 24 24 5 5 8 8 7 7 16 16 7 7 15 15 9 9 9 25 25 25 26 26 26 12 12 12 29 29 29 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 10 10 10 19 19 19 7 7 7 7 7 7 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 8 14 24 33 34 35 6 12 21 6 12 21 8 17 8 17 2 12 2 12 5 12 21 5 12 21 5 12 21 10 11 10 11 10 11 13 22 23 13 22 23 13 22 23 15 16 15 16 15 16 1 14 24 1 14 24 5 17 5 17 14 25 26 14 25 26 14 25 26 13 27 28 13 27 28 13 27 28 3 4 3 4 2 5 2 5 18 29 18 29 10 27 28 10 27 28 10 27 28 30 31 32 30 31 32 -59.9964 -179.5586 62.6527 -166.5164 76.2272 -48.4195 -5.1142 -129.6712 115.4904 125.0323 0.4753 -114.3631 3.2221 177.846 -108.6327 65.9913 -174.466 -0.4886 -55.3712 118.6062 4.8659 98.2294 -115.2628 -115.1745 -21.811 124.6968 120.6438 -145.9927 0.5152 -177.1957 -3.3466 -53.4974 120.3517 66.8859 -119.265 169.6561 49.0508 -69.2057 53.5762 -67.0291 174.7143 -66.4063 172.9884 54.7318 -0.4403 -179.9683 -103.9839 76.4881 110.4438 -69.0843 -69.2835 50.3381 170.9047 118.4356 -121.9428 -1.3762 0.2406 -174.0237 172.959 -1.3053 -55.9576 65.6822 -177.3953 66.253 -172.1073 -55.1847 -177.4147 -55.775 61.1476 69.6477 -51.4009 -169.0545 -49.1573 -170.2059 72.1405 -172.5188 66.4325 -51.221 36.2361 -143.776 -149.9802 30.0078 174.4067 0.4756 -6.0392 -179.9703 -0.6569 179.8398 179.9953 0.492 54.2602 176.0179 -67.3844 -67.3398 54.4179 171.0156 175.7449 -62.4973 54.1003 124.0582 3.9769 -116.8217 -56.4308 -176.5121 62.6893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 35 1.00e+00 60 F Berny optimization. local minimum Step number 21 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00300 0.00477 0.00520 0.00626 0.00693 0.00968 0.01196 0.01315 0.01512 0.01639 0.01825 0.02256 0.02492 0.02632 0.02816 0.03101 0.03749 0.03943 0.04072 0.04405 0.04721 0.04953 0.05127 0.05610 0.06352 0.06544 0.06862 0.07022 0.07026 0.07319 0.07675 0.07921 0.07936 0.08225 0.08307 0.08618 0.08998 0.10002 0.10473 0.11873 0.12264 0.14180 0.14234 0.15416 0.15871 0.15979 0.15997 0.16015 0.16027 0.16075 0.16100 0.18285 0.20207 0.20654 0.20922 0.21945 0.23294 0.25106 0.25297 0.26333 0.27124 0.27395 0.27837 0.28177 0.28858 0.29097 0.29832 0.30464 0.31226 0.31809 0.33006 0.33832 0.33907 0.33950 0.34012 0.34036 0.34081 0.34137 0.34208 0.34219 0.34325 0.34331 0.34361 0.34373 0.34377 0.34548 0.35207 0.35670 0.36775 0.41945 0.42834 0.43520 0.46201 0.57322 0.60441 0.68195 0.92704 0.98044 -9.77450380e-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 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 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 2.72681 2.67798 2.29779 2.37490 2.38451 2.84138 2.72120 2.67758 2.93845 2.88545 2.91618 2.07222 2.88326 2.06862 2.84254 2.55148 2.90737 2.07401 2.07202 2.90672 2.06836 2.88964 2.83067 2.52226 2.90799 2.07291 2.07157 2.07140 2.07348 2.82896 2.06009 2.07269 2.06486 2.07266 2.06574 2.07666 2.07941 1.97634 1.91350 1.61435 2.20119 1.78296 2.07262 1.90121 1.90392 1.92305 1.87680 1.82798 1.52145 1.95400 2.16166 1.93805 1.99745 2.04609 1.97101 2.25808 1.92255 1.90861 1.92557 1.91404 1.92598 1.86622 1.94589 1.85697 1.91788 1.89993 1.90629 1.93672 1.90744 2.09199 2.28357 1.54504 2.41730 2.32055 1.95848 1.90655 1.91784 1.90374 1.91315 1.86148 1.96861 1.89700 1.88080 1.92849 1.91435 1.87148 2.30860 2.37731 1.59694 2.20108 2.04287 2.03923 2.23246 2.01887 2.03182 1.92701 1.95701 1.93225 1.89410 1.85722 1.89298 1.87129 1.95764 1.94781 1.90010 1.90058 1.88538 -1.24130 2.97277 0.87483 -3.11166 1.08657 -1.03183 -0.17238 -2.34208 1.92934 2.09552 -0.07418 -2.08594 0.07857 -3.04448 -1.81540 1.34473 -3.04124 0.07549 -1.00570 2.11103 0.18827 1.87433 -1.92402 -1.90582 -0.21976 2.26507 2.22246 -2.37466 0.11017 3.10710 -0.15732 -0.96775 2.05102 1.08874 -2.17568 2.97504 0.87034 -1.17756 0.94417 -1.16053 3.07475 -1.14123 3.03726 0.98935 0.07011 -3.09720 -1.77775 1.33812 2.04020 -1.12712 -1.12155 0.92168 3.03877 2.16654 -2.07341 0.04368 0.05526 -3.10758 3.05545 -0.10739 -0.98040 1.13305 -3.11368 1.12103 -3.04871 -1.01225 -3.11074 -0.99729 1.03916 1.21607 -0.92881 -2.95150 -0.88301 -3.02788 1.23261 -2.98140 1.15691 -0.86578 0.19195 -2.95836 -2.92651 0.20637 3.04066 -0.07435 -0.07765 3.09054 0.00884 -3.13176 3.11530 -0.02531 0.95978 3.08698 -1.13666 -1.15529 0.97192 3.03146 3.09573 -1.06026 0.99928 2.14071 0.02630 -2.09037 -1.00187 -3.11628 1.05024 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.72681 2.67798 2.29779 2.37490 2.38451 2.84138 2.72120 2.67759 2.93844 2.88545 2.91618 2.07222 2.88326 2.06862 2.84254 2.55148 2.90737 2.07401 2.07202 2.90672 2.06836 2.88964 2.83067 2.52226 2.90799 2.07291 2.07157 2.07140 2.07348 2.82896 2.06009 2.07269 2.06486 2.07266 2.06574 2.07666 2.07941 1.97634 1.91350 1.61435 2.20119 1.78296 2.07262 1.90121 1.90392 1.92305 1.87680 1.82799 1.52145 1.95400 2.16166 1.93805 1.99745 2.04609 1.97101 2.25808 1.92255 1.90861 1.92557 1.91404 1.92598 1.86622 1.94589 1.85697 1.91788 1.89993 1.90629 1.93672 1.90744 2.09199 2.28357 1.54504 2.41730 2.32055 1.95848 1.90655 1.91784 1.90374 1.91315 1.86148 1.96861 1.89700 1.88080 1.92849 1.91435 1.87148 2.30860 2.37731 1.59694 2.20108 2.04287 2.03923 2.23246 2.01887 2.03182 1.92701 1.95701 1.93225 1.89410 1.85722 1.89298 1.87129 1.95764 1.94781 1.90010 1.90058 1.88538 -1.24131 2.97276 0.87482 -3.11164 1.08658 -1.03182 -0.17238 -2.34208 1.92934 2.09553 -0.07417 -2.08594 0.07857 -3.04448 -1.81540 1.34473 -3.04124 0.07549 -1.00570 2.11102 0.18827 1.87433 -1.92402 -1.90582 -0.21975 2.26508 2.22246 -2.37466 0.11017 3.10710 -0.15732 -0.96775 2.05102 1.08874 -2.17568 2.97504 0.87034 -1.17756 0.94417 -1.16053 3.07475 -1.14123 3.03726 0.98935 0.07011 -3.09720 -1.77775 1.33812 2.04020 -1.12712 -1.12155 0.92168 3.03877 2.16654 -2.07341 0.04368 0.05526 -3.10758 3.05545 -0.10739 -0.98040 1.13305 -3.11368 1.12103 -3.04871 -1.01225 -3.11074 -0.99729 1.03916 1.21607 -0.92881 -2.95150 -0.88301 -3.02788 1.23261 -2.98140 1.15691 -0.86578 0.19197 -2.95835 -2.92650 0.20638 3.04066 -0.07434 -0.07764 3.09054 0.00885 -3.13176 3.11530 -0.02531 0.95978 3.08698 -1.13666 -1.15529 0.97192 3.03146 3.09572 -1.06026 0.99928 2.14071 0.02630 -2.09037 -1.00187 -3.11628 1.05024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000035 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.474223e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 16 16 18 18 18 19 19 19 10 19 15 17 17 7 11 15 7 8 9 20 12 21 10 11 13 22 23 14 24 17 15 16 14 25 26 27 28 18 29 30 31 32 33 34 35 1.443 1.4171 1.2159 1.2567 1.2618 1.5036 1.44 1.4169 1.555 1.5269 1.5432 1.0966 1.5258 1.0947 1.5042 1.3502 1.5385 1.0975 1.0965 1.5382 1.0945 1.5291 1.4979 1.3347 1.5388 1.0969 1.0962 1.0961 1.0972 1.497 1.0902 1.0968 1.0927 1.0968 1.0931 1.0989 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 11 7 7 7 8 8 9 5 5 5 6 6 12 6 6 10 6 6 6 13 13 22 1 1 1 8 8 14 5 5 8 7 7 15 9 9 9 14 14 25 10 10 10 13 13 27 2 2 5 12 12 18 3 3 4 16 16 16 30 30 31 1 1 1 33 33 34 1 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 11 15 15 8 9 20 9 20 20 6 12 21 12 21 21 10 11 11 13 22 23 22 23 23 8 14 24 14 24 24 8 17 17 15 16 16 14 25 26 25 26 26 13 27 28 27 28 28 5 12 12 18 29 29 4 11 11 30 31 32 31 32 32 33 34 35 34 35 35 113.2358 109.6355 92.4957 126.1189 102.1561 118.7526 108.9312 109.0868 110.1826 107.5328 104.7358 87.1726 111.9561 123.854 111.042 114.4453 117.2322 112.9307 129.3784 110.1538 109.3552 110.327 109.6666 110.3504 106.9268 111.4912 106.3963 109.8866 108.8577 109.2224 110.9658 109.2881 119.8621 130.8391 88.524 138.5009 132.9579 112.2129 109.2375 109.8839 109.0762 109.6152 106.6548 112.7928 108.69 107.762 110.4941 109.6843 107.2277 132.2731 136.2101 91.4979 126.1126 117.048 116.8394 127.9108 115.6725 116.4145 110.4094 112.1284 110.7096 108.5238 106.411 108.4598 107.2169 112.1647 111.6011 108.8679 108.895 108.0241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 10 10 10 11 11 11 15 15 15 7 7 15 15 7 7 11 11 8 8 8 9 9 9 20 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 5 5 6 6 21 21 6 6 6 11 11 11 6 6 10 10 6 6 6 22 22 22 23 23 23 1 1 1 8 8 8 24 24 24 5 5 8 8 7 7 16 16 7 7 15 15 9 9 9 25 25 25 26 26 26 12 12 12 29 29 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 10 10 10 19 19 19 7 7 7 7 7 7 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 8 14 24 33 34 35 6 12 21 6 12 21 8 17 8 17 2 12 2 12 5 12 21 5 12 21 5 12 21 10 11 10 11 10 11 13 22 23 13 22 23 13 22 23 15 16 15 16 15 16 1 14 24 1 14 24 5 17 5 17 14 25 26 14 25 26 14 25 26 13 27 28 13 27 28 13 27 28 3 4 3 4 2 5 2 5 18 29 18 29 10 27 28 10 27 28 10 27 28 30 31 32 30 31 -71.1213 170.3271 50.1239 -178.2848 62.2559 -59.1196 -9.8765 -134.1911 110.543 120.0647 -4.25 -119.5158 4.5018 -174.4359 -104.015 77.0474 -174.2501 4.3253 -57.6224 120.9529 10.7869 107.3913 -110.2385 -109.1954 -12.591 129.7792 127.3376 -136.058 6.3122 178.0235 -9.0139 -55.448 117.5146 62.3804 -124.657 170.4574 49.8671 -67.4693 54.0968 -66.4935 176.1701 -65.3878 174.0219 56.6855 4.0172 -177.4566 -101.8575 76.6687 116.8948 -64.579 -64.2602 52.8086 174.1087 124.1335 -118.7977 2.5025 3.1663 -178.0514 175.0645 -6.1532 -56.1726 64.9188 -178.4008 64.2303 -174.6782 -57.9978 -178.2321 -57.1406 59.5398 69.6755 -53.2167 -169.1085 -50.5928 -173.485 70.6232 -170.8215 66.2863 -49.6055 10.998 -169.5015 -167.6766 11.8239 174.2169 -4.2597 -4.4487 177.0746 0.5068 -179.4368 178.4934 -1.4501 54.9912 176.871 -65.1259 -66.193 55.6868 173.6898 177.372 -60.7482 57.2548 122.6536 1.5067 -119.7693 -57.4027 -178.5496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9603,1.3615,.7502;2.3979,-2.0847,-1.1045;-.5196,-3.4784,-.0449;-2.2688,-2.3238,-.8978;.901,-1.1311,.5246;.1132,1.1594,.5585;1.2914,.2429,.9942;-.9434,.1434,.1309;.3404,2.1648,-.59;-2.273,.682,-.3213;-.4685,-1.1195,.0799;2.5764,.0704,.19;-.9975,2.7933,-1.0167;-2.0363,1.7321,-1.4201;2.0467,-1.2416,-.3018;3.7023,.745,-.0523;-1.1475,-2.4274,-.3285;4.0671,2.0836,.5099;-3.4449,.4818,1.75;-.2374,1.7263,1.4292;1.437,.2789,2.0786;.7934,1.6452,-1.444;1.0461,2.9444,-.2797;-2.8881,-.1431,-.694;-1.3975,3.3895,-.1874;-.8351,3.4851,-1.8514;-2.9939,2.206,-1.6651;-1.6954,1.2043,-2.3196;4.4247,.2794,-.7229;5.0181,2.0241,1.0531;3.3024,2.4668,1.1898;4.2148,2.8148,-.2942;-3.9702,1.0912,2.4901;-2.6332,-.0641,2.2508;-4.1462,-.2571,1.3342; Gaussian 16 GINC-DIZZY 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 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9603,1.3615,.7502;2.3979,-2.0847,-1.1045;-.5196,-3.4784,-.0449;-2.2688,-2.3238,-.8978;.901,-1.1311,.5246;.1132,1.1594,.5585;1.2914,.2429,.9942;-.9434,.1434,.1309;.3404,2.1648,-.59;-2.273,.682,-.3213;-.4685,-1.1195,.0799;2.5764,.0704,.19;-.9975,2.7933,-1.0167;-2.0363,1.7321,-1.4201;2.0467,-1.2416,-.3018;3.7023,.745,-.0523;-1.1475,-2.4274,-.3285;4.0671,2.0836,.5099;-3.4449,.4818,1.75;-.2374,1.7263,1.4292;1.437,.2789,2.0786;.7934,1.6452,-1.444;1.0461,2.9444,-.2797;-2.8881,-.1431,-.694;-1.3975,3.3895,-.1874;-.8351,3.4851,-1.8514;-2.9939,2.206,-1.6651;-1.6954,1.2043,-2.3196;4.4247,.2794,-.7229;5.0181,2.0241,1.0531;3.3024,2.4668,1.1898;4.2148,2.8148,-.2942;-3.9702,1.0912,2.4901;-2.6332,-.0641,2.2508;-4.1462,-.2571,1.3342; 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 1 1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 16 16 18 18 18 19 19 19 10 19 15 17 17 7 11 15 7 8 9 20 12 21 10 11 13 22 23 14 24 17 15 16 14 25 26 27 28 18 29 30 31 32 33 34 35 1.443 1.4171 1.2159 1.2567 1.2618 1.5036 1.44 1.4169 1.555 1.5269 1.5432 1.0966 1.5258 1.0947 1.5042 1.3502 1.5385 1.0975 1.0965 1.5382 1.0945 1.5291 1.4979 1.3347 1.5388 1.0969 1.0962 1.0961 1.0972 1.497 1.0902 1.0968 1.0927 1.0968 1.0931 1.0989 1.1004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 11 7 7 7 8 8 9 5 5 5 6 6 12 6 6 10 6 6 6 13 13 22 1 1 1 8 8 14 5 5 8 7 7 15 9 9 9 14 14 25 10 10 10 13 13 27 2 2 5 12 12 18 3 3 4 16 16 16 30 30 31 1 1 1 33 33 34 1 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 11 15 15 8 9 20 9 20 20 6 12 21 12 21 21 10 11 11 13 22 23 22 23 23 8 14 24 14 24 24 8 17 17 15 16 16 14 25 26 25 26 26 13 27 28 27 28 28 5 12 12 18 29 29 4 11 11 30 31 32 31 32 32 33 34 35 34 35 35 113.2358 109.6355 92.4957 126.1189 102.1561 118.7526 108.9312 109.0868 110.1826 107.5328 104.7358 87.1726 111.9561 123.854 111.042 114.4453 117.2322 112.9307 129.3784 110.1538 109.3552 110.327 109.6666 110.3504 106.9268 111.4912 106.3963 109.8866 108.8577 109.2224 110.9658 109.2881 119.8621 130.8391 88.524 138.5009 132.9579 112.2129 109.2375 109.8839 109.0762 109.6152 106.6548 112.7928 108.69 107.762 110.4941 109.6843 107.2277 132.2731 136.2101 91.4979 126.1126 117.048 116.8394 127.9108 115.6725 116.4145 110.4094 112.1284 110.7096 108.5238 106.411 108.4598 107.2169 112.1647 111.6011 108.8679 108.895 108.0241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 19 10 10 10 11 11 11 15 15 15 7 7 15 15 7 7 11 11 8 8 8 9 9 9 20 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 5 5 6 6 21 21 6 6 6 11 11 11 6 6 10 10 6 6 6 22 22 22 23 23 23 1 1 1 8 8 8 24 24 24 5 5 8 8 7 7 16 16 7 7 15 15 9 9 9 25 25 25 26 26 26 12 12 12 29 29 29 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 10 10 10 19 19 19 7 7 7 7 7 7 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 8 14 24 33 34 35 6 12 21 6 12 21 8 17 8 17 2 12 2 12 5 12 21 5 12 21 5 12 21 10 11 10 11 10 11 13 22 23 13 22 23 13 22 23 15 16 15 16 15 16 1 14 24 1 14 24 5 17 5 17 14 25 26 14 25 26 14 25 26 13 27 28 13 27 28 13 27 28 3 4 3 4 2 5 2 5 18 29 18 29 10 27 28 10 27 28 10 27 28 30 31 32 30 31 32 -71.1213 170.3271 50.1239 -178.2848 62.2559 -59.1196 -9.8765 -134.1911 110.543 120.0647 -4.25 -119.5158 4.5018 -174.4359 -104.015 77.0474 -174.2501 4.3253 -57.6224 120.9529 10.7869 107.3913 -110.2385 -109.1954 -12.591 129.7792 127.3376 -136.058 6.3122 178.0235 -9.0139 -55.448 117.5146 62.3804 -124.657 170.4574 49.8671 -67.4693 54.0968 -66.4935 176.1701 -65.3878 174.0219 56.6855 4.0172 -177.4566 -101.8575 76.6687 116.8948 -64.579 -64.2602 52.8086 174.1087 124.1335 -118.7977 2.5025 3.1663 -178.0514 175.0645 -6.1532 -56.1726 64.9188 -178.4008 64.2303 -174.6782 -57.9978 -178.2321 -57.1406 59.5398 69.6755 -53.2167 -169.1085 -50.5928 -173.485 70.6232 -170.8215 66.2863 -49.6055 10.998 -169.5015 -167.6766 11.8239 174.2169 -4.2597 -4.4487 177.0746 0.5068 -179.4368 178.4934 -1.4501 54.9912 176.871 -65.1259 -66.193 55.6868 173.6898 177.372 -60.7482 57.2548 122.6536 1.5067 -119.7693 -57.4027 -178.5496 60.1744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00204 0.00268 0.00318 0.00423 0.00439 0.00452 0.00482 0.00752 0.01123 0.01181 0.01281 0.01670 0.01963 0.02166 0.02291 0.02324 0.03098 0.03335 0.03633 0.03817 0.03893 0.03971 0.04220 0.04342 0.04961 0.05377 0.05586 0.05727 0.05733 0.06058 0.06205 0.06441 0.06978 0.07065 0.07351 0.07633 0.07744 0.08510 0.08790 0.08846 0.10031 0.10187 0.11460 0.11730 0.11904 0.12360 0.12678 0.13134 0.14094 0.14164 0.15033 0.15796 0.16638 0.17364 0.18174 0.18299 0.18618 0.19037 0.19815 0.20195 0.20576 0.20926 0.22129 0.23524 0.24103 0.24409 0.24708 0.25512 0.26667 0.27359 0.28085 0.28548 0.29961 0.31714 0.31964 0.32169 0.32509 0.32813 0.32881 0.32974 0.33088 0.33180 0.33437 0.33505 0.33565 0.33682 0.33866 0.33960 0.34029 0.34778 0.35222 0.36006 0.36976 0.40343 0.54124 0.57750 0.61672 0.75238 0.83012 Angle between quadratic step and forces= 72.39 degrees. 1 2 0.00000584 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 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 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 2.72681 2.67798 2.29779 2.37490 2.38451 2.84138 2.72120 2.67758 2.93845 2.88545 2.91618 2.07222 2.88326 2.06862 2.84254 2.55148 2.90737 2.07401 2.07202 2.90672 2.06836 2.88964 2.83067 2.52226 2.90799 2.07291 2.07157 2.07140 2.07348 2.82896 2.06009 2.07269 2.06486 2.07266 2.06574 2.07666 2.07941 1.97634 1.91350 1.61435 2.20119 1.78296 2.07262 1.90121 1.90392 1.92305 1.87680 1.82798 1.52145 1.95400 2.16166 1.93805 1.99745 2.04609 1.97101 2.25808 1.92255 1.90861 1.92557 1.91404 1.92598 1.86622 1.94589 1.85697 1.91788 1.89993 1.90629 1.93672 1.90744 2.09199 2.28357 1.54504 2.41730 2.32055 1.95848 1.90655 1.91784 1.90374 1.91315 1.86148 1.96861 1.89700 1.88080 1.92849 1.91435 1.87148 2.30860 2.37731 1.59694 2.20108 2.04287 2.03923 2.23246 2.01887 2.03182 1.92701 1.95701 1.93225 1.89410 1.85722 1.89298 1.87129 1.95764 1.94781 1.90010 1.90058 1.88538 -1.24130 2.97277 0.87483 -3.11166 1.08657 -1.03183 -0.17238 -2.34208 1.92934 2.09552 -0.07418 -2.08594 0.07857 -3.04448 -1.81540 1.34473 -3.04124 0.07549 -1.00570 2.11103 0.18827 1.87433 -1.92402 -1.90582 -0.21976 2.26507 2.22246 -2.37466 0.11017 3.10710 -0.15732 -0.96775 2.05102 1.08874 -2.17568 2.97504 0.87034 -1.17756 0.94417 -1.16053 3.07475 -1.14123 3.03726 0.98935 0.07011 -3.09720 -1.77775 1.33812 2.04020 -1.12712 -1.12155 0.92168 3.03877 2.16654 -2.07341 0.04368 0.05526 -3.10758 3.05545 -0.10739 -0.98040 1.13305 -3.11368 1.12103 -3.04871 -1.01225 -3.11074 -0.99729 1.03916 1.21607 -0.92881 -2.95150 -0.88301 -3.02788 1.23261 -2.98140 1.15691 -0.86578 0.19195 -2.95836 -2.92651 0.20637 3.04066 -0.07435 -0.07765 3.09054 0.00884 -3.13176 3.11530 -0.02531 0.95978 3.08698 -1.13666 -1.15529 0.97192 3.03146 3.09573 -1.06026 0.99928 2.14071 0.02630 -2.09037 -1.00187 -3.11628 1.05024 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.72681 2.67798 2.29779 2.37490 2.38451 2.84138 2.72120 2.67759 2.93844 2.88545 2.91618 2.07222 2.88326 2.06862 2.84254 2.55148 2.90737 2.07401 2.07202 2.90672 2.06836 2.88964 2.83067 2.52226 2.90799 2.07291 2.07157 2.07140 2.07348 2.82896 2.06009 2.07269 2.06486 2.07266 2.06574 2.07666 2.07941 1.97634 1.91350 1.61435 2.20119 1.78296 2.07262 1.90121 1.90392 1.92305 1.87680 1.82799 1.52145 1.95400 2.16166 1.93805 1.99745 2.04609 1.97101 2.25808 1.92255 1.90861 1.92557 1.91404 1.92598 1.86622 1.94589 1.85697 1.91788 1.89993 1.90629 1.93672 1.90744 2.09199 2.28357 1.54504 2.41730 2.32055 1.95848 1.90655 1.91784 1.90374 1.91314 1.86148 1.96861 1.89700 1.88080 1.92849 1.91435 1.87148 2.30860 2.37732 1.59694 2.20108 2.04287 2.03923 2.23246 2.01887 2.03182 1.92701 1.95701 1.93225 1.89410 1.85722 1.89298 1.87129 1.95764 1.94781 1.90010 1.90058 1.88538 -1.24131 2.97276 0.87482 -3.11164 1.08659 -1.03181 -0.17238 -2.34208 1.92934 2.09552 -0.07418 -2.08595 0.07857 -3.04448 -1.81540 1.34473 -3.04124 0.07549 -1.00570 2.11102 0.18827 1.87434 -1.92402 -1.90581 -0.21975 2.26508 2.22247 -2.37465 0.11018 3.10709 -0.15733 -0.96775 2.05101 1.08874 -2.17568 2.97504 0.87034 -1.17756 0.94417 -1.16053 3.07475 -1.14123 3.03726 0.98935 0.07011 -3.09721 -1.77775 1.33812 2.04020 -1.12712 -1.12155 0.92169 3.03877 2.16655 -2.07340 0.04368 0.05527 -3.10758 3.05545 -0.10739 -0.98040 1.13305 -3.11368 1.12103 -3.04871 -1.01225 -3.11074 -0.99729 1.03917 1.21607 -0.92881 -2.95150 -0.88301 -3.02788 1.23261 -2.98140 1.15691 -0.86578 0.19196 -2.95835 -2.92650 0.20637 3.04066 -0.07435 -0.07764 3.09054 0.00885 -3.13176 3.11530 -0.02531 0.95978 3.08698 -1.13666 -1.15529 0.97192 3.03146 3.09572 -1.06026 0.99928 2.14071 0.02629 -2.09037 -1.00187 -3.11628 1.05024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000030 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.349161e-11 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 1 1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 16 16 18 18 18 19 19 19 10 19 15 17 17 7 11 15 7 8 9 20 12 21 10 11 13 22 23 14 24 17 15 16 14 25 26 27 28 18 29 30 31 32 33 34 35 1.443 1.4171 1.2159 1.2567 1.2618 1.5036 1.44 1.4169 1.555 1.5269 1.5432 1.0966 1.5258 1.0947 1.5042 1.3502 1.5385 1.0975 1.0965 1.5382 1.0945 1.5291 1.4979 1.3347 1.5388 1.0969 1.0962 1.0961 1.0972 1.497 1.0902 1.0968 1.0927 1.0968 1.0931 1.0989 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 11 7 7 7 8 8 9 5 5 5 6 6 12 6 6 10 6 6 6 13 13 22 1 1 1 8 8 14 5 5 8 7 7 15 9 9 9 14 14 25 10 10 10 13 13 27 2 2 5 12 12 18 3 3 4 16 16 16 30 30 31 1 1 1 33 33 34 1 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 11 15 15 8 9 20 9 20 20 6 12 21 12 21 21 10 11 11 13 22 23 22 23 23 8 14 24 14 24 24 8 17 17 15 16 16 14 25 26 25 26 26 13 27 28 27 28 28 5 12 12 18 29 29 4 11 11 30 31 32 31 32 32 33 34 35 34 35 35 113.2358 109.6355 92.4957 126.1189 102.1561 118.7526 108.9312 109.0868 110.1826 107.5328 104.7358 87.1726 111.9561 123.854 111.042 114.4453 117.2322 112.9307 129.3784 110.1538 109.3552 110.327 109.6666 110.3504 106.9268 111.4912 106.3963 109.8866 108.8577 109.2224 110.9658 109.2881 119.8621 130.8391 88.524 138.5009 132.9579 112.2129 109.2375 109.8839 109.0762 109.6152 106.6548 112.7928 108.69 107.762 110.4941 109.6843 107.2277 132.2731 136.2101 91.4979 126.1126 117.048 116.8394 127.9108 115.6725 116.4145 110.4094 112.1284 110.7096 108.5238 106.411 108.4598 107.2169 112.1647 111.6011 108.8679 108.895 108.0241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 10 10 10 11 11 11 15 15 15 7 7 15 15 7 7 11 11 8 8 8 9 9 9 20 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 5 5 6 6 21 21 6 6 6 11 11 11 6 6 10 10 6 6 6 22 22 22 23 23 23 1 1 1 8 8 8 24 24 24 5 5 8 8 7 7 16 16 7 7 15 15 9 9 9 25 25 25 26 26 26 12 12 12 29 29 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 10 10 10 19 19 19 7 7 7 7 7 7 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 8 14 24 33 34 35 6 12 21 6 12 21 8 17 8 17 2 12 2 12 5 12 21 5 12 21 5 12 21 10 11 10 11 10 11 13 22 23 13 22 23 13 22 23 15 16 15 16 15 16 1 14 24 1 14 24 5 17 5 17 14 25 26 14 25 26 14 25 26 13 27 28 13 27 28 13 27 28 3 4 3 4 2 5 2 5 18 29 18 29 10 27 28 10 27 28 10 27 28 30 31 32 30 31 -71.1213 170.3271 50.1239 -178.2848 62.2559 -59.1196 -9.8765 -134.1911 110.543 120.0647 -4.25 -119.5158 4.5018 -174.4359 -104.015 77.0474 -174.2501 4.3253 -57.6224 120.9529 10.7869 107.3913 -110.2385 -109.1954 -12.591 129.7792 127.3376 -136.058 6.3122 178.0235 -9.0139 -55.448 117.5146 62.3804 -124.657 170.4574 49.8671 -67.4693 54.0968 -66.4935 176.1701 -65.3878 174.0219 56.6855 4.0172 -177.4566 -101.8575 76.6687 116.8948 -64.579 -64.2602 52.8086 174.1087 124.1335 -118.7977 2.5025 3.1663 -178.0514 175.0645 -6.1532 -56.1726 64.9188 -178.4008 64.2303 -174.6782 -57.9978 -178.2321 -57.1406 59.5398 69.6755 -53.2167 -169.1085 -50.5928 -173.485 70.6232 -170.8215 66.2863 -49.6055 10.998 -169.5015 -167.6766 11.8239 174.2169 -4.2597 -4.4487 177.0746 0.5068 -179.4368 178.4934 -1.4501 54.9912 176.871 -65.1259 -66.193 55.6868 173.6898 177.372 -60.7482 57.2548 122.6536 1.5067 -119.7693 -57.4027 -178.5496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 35 35 35 1.00e+00 60 F 0.000000 6.635210 0.000000 5.478481 3.402468 0.000000 4.095701 4.677398 2.262817 0.000000 4.601454 2.409148 2.802281 3.673384 0.000000 3.086110 4.302261 4.719560 4.463999 2.422416 0.000000 4.403111 3.323689 4.267109 4.779407 1.503593 1.554958 0.000000 2.436217 4.201749 3.650770 2.983610 2.276189 1.526913 2.397768 0.000000 3.651840 4.749360 5.734348 5.200943 3.524130 1.543175 2.666047 2.500774 0.000000 1.442965 5.485023 4.523284 3.060545 3.751997 2.587683 3.824717 1.504205 3.016742 0.000000 3.579584 3.248177 2.362780 2.376379 1.439995 2.400196 2.406143 1.350185 3.448156 2.581214 0.000000 5.712789 2.520304 4.715367 5.512854 2.088635 2.718299 1.525756 3.521044 3.161472 4.914536 3.271029 0.000000 3.004092 5.944017 6.364518 5.273938 4.623929 2.526744 3.973316 2.888245 1.538515 2.562802 4.097843 4.652246 0.000000 2.387713 5.859191 5.598305 4.095937 4.539584 2.977132 4.372687 2.474729 2.554436 1.538171 3.583250 5.160559 1.538841 0.000000 5.740381 1.215936 3.413958 4.488824 1.416916 3.200470 2.110445 3.323493 3.820716 4.728647 2.546892 1.497927 5.104719 5.173409 0.000000 6.739015 3.288791 5.971799 6.766601 3.420493 3.664195 2.675798 4.688062 3.688841 5.981726 4.570544 1.334723 5.216697 5.981437 2.598111 0.000000 4.336485 3.645402 1.256742 1.261828 2.569940 3.903973 3.850735 2.619445 4.834240 3.306816 1.529132 4.513851 5.267924 4.391184 3.407208 5.801785 0.000000 7.068506 4.771583 7.230687 7.845453 4.512069 4.060771 3.365636 5.386392 3.886521 6.546218 5.569309 2.525437 5.337111 6.411005 3.974733 1.497023 6.945796 0.000000 1.417126 6.990951 5.240512 4.033036 4.794797 3.813019 4.802142 2.998935 4.757775 2.388274 3.769934 6.233719 4.357441 3.687381 6.110416 7.375646 4.249942 7.780354 0.000000 2.829848 5.280912 5.416790 5.093526 3.206041 1.096570 2.174110 2.165476 2.145556 2.880692 3.157913 3.492200 2.774662 3.369658 4.125723 4.321955 4.601120 4.416109 3.455321 0.000000 4.719404 4.079415 4.738665 5.418988 2.165620 2.199665 1.094669 3.078600 3.446846 4.436925 3.095340 2.215528 4.672264 5.139725 2.889586 3.144768 4.449410 3.554647 4.897135 2.306604 0.000000 4.357229 4.074548 5.471116 5.042659 3.405118 2.169924 2.856464 2.784309 1.097517 3.404596 3.399775 2.886024 2.169821 2.831214 3.347949 3.347973 4.647260 3.837606 5.433107 3.053622 3.832725 0.000000 4.429221 5.272571 6.615139 6.254995 4.156660 2.181554 2.996868 3.460154 1.096466 4.017111 4.351923 3.289783 2.177743 3.503152 4.303998 3.456076 5.802626 3.238952 5.509408 2.460059 3.580454 1.762814 0.000000 2.086770 5.646271 4.141975 2.276075 4.101101 3.503322 4.524107 2.131837 3.969909 1.094527 2.721570 5.539703 3.507207 2.183748 5.070751 6.680900 2.895084 7.401562 2.583415 3.876676 5.154816 4.161015 5.018235 0.000000 2.726594 6.724106 6.925305 5.822823 5.121149 2.795016 4.304372 3.293172 2.163887 2.848686 4.611494 5.191492 1.096936 2.162097 5.772580 5.746321 5.823953 5.661635 4.049684 2.593397 4.779707 3.069530 2.485596 3.867496 0.000000 3.974263 6.483305 7.200980 6.058745 5.474378 3.480737 4.809484 3.886980 2.171632 3.502336 5.006697 5.240803 1.096226 2.168488 5.748685 5.597569 6.113445 5.618830 5.366669 3.770003 5.557610 2.490640 2.510255 4.326456 1.759050 0.000000 2.558922 6.913478 6.407828 4.651201 5.576879 3.961530 5.411961 3.418321 3.503536 2.155939 4.525684 6.247456 2.179604 1.096139 6.257126 7.040939 5.163724 7.389409 3.852196 4.171664 6.112432 3.834981 4.334310 2.544088 2.476366 2.516201 0.000000 3.323911 5.389765 5.337117 3.846782 4.503931 3.399502 4.563656 2.774246 2.838765 2.144677 3.558538 5.082585 2.170126 1.097238 4.904803 5.872602 4.177758 6.479702 4.488287 4.056086 5.478391 2.674967 3.834776 2.424952 3.067600 2.482276 1.765751 0.000000 7.607837 3.137299 6.247177 7.184038 3.995259 4.583153 3.573190 5.437263 4.500464 6.721829 5.152199 2.072013 5.983852 6.658959 2.854106 1.090150 6.207344 2.214307 8.251488 5.334857 4.095710 3.946095 4.325935 7.325078 6.622560 6.262224 7.722381 6.392262 0.000000 8.011606 5.329475 7.883534 8.706862 5.213904 5.005032 4.130926 6.318764 4.959934 7.539962 6.397862 3.244060 6.408100 7.481155 4.618471 2.142261 7.729090 1.096819 8.630565 5.277405 4.113616 4.922127 4.289533 8.381989 6.675629 6.695553 8.462499 7.557724 2.559395 0.000000 6.374635 5.176715 7.174822 7.638446 4.376481 3.504077 3.004644 4.954370 3.468794 6.046000 5.321014 2.696217 4.844026 5.987790 4.189758 2.160406 6.786696 1.092679 7.055446 3.624351 3.009406 3.729224 2.734656 6.977288 4.983722 5.234921 6.918197 6.236048 3.114983 1.777206 0.000000 7.394917 5.288077 7.879230 8.295006 5.217446 4.504472 4.101341 5.824435 3.939695 6.829460 6.128017 3.232774 5.262201 6.443372 4.599538 2.146006 7.499052 1.096804 8.263914 4.896659 4.447159 3.794219 3.171335 7.704578 5.642688 5.326844 7.363090 6.451913 2.580029 1.756629 1.776480 0.000000 2.029839 7.972468 6.262157 5.102365 5.703573 4.517806 5.535510 3.952953 5.405660 3.309374 4.791469 7.013662 4.902235 4.409095 7.031321 8.090225 5.319093 8.336988 1.093141 3.932263 5.483389 6.202952 6.022496 3.582314 4.366941 5.865886 4.411535 5.321732 9.025395 9.150188 7.514915 8.815773 0.000000 2.095454 6.375948 4.625554 3.892639 4.075405 3.450174 4.132250 2.718892 4.677624 2.702258 3.242317 5.604030 4.638589 4.130115 5.459240 6.789512 3.800741 7.248271 1.098922 3.101593 4.088233 5.321181 5.384422 2.956934 4.404421 5.714712 4.540680 4.834982 7.666483 8.021051 6.539239 7.852368 1.783127 0.000000 2.089789 7.218919 5.042964 3.574555 5.185954 4.555352 5.471133 3.444786 5.449570 2.670496 3.980274 6.827195 4.974529 3.999309 6.480546 8.032828 4.057996 8.580074 1.100377 4.384221 5.658077 5.978074 6.309930 2.389483 4.813350 5.925873 4.048542 4.636004 8.830663 9.448182 7.932344 9.055113 1.784615 1.779543 0.000000 0.4967126 0.3457484 0.2385036 1 -898.884612191 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 1.78D+02 6.34D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 3.39D+01 1.23D+00. 105 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 3.36D-01 6.95D-02. 105 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.43D-03 5.81D-03. 105 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 3.39D-06 1.79D-04. 73 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 3.79D-09 5.40D-06. 20 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 3.48D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.07D-14 1.00D-09 XBig12= 3.34D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 621 with 108 vectors. Isotropic polarizability for W= 0.000000 216.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT14271.200S 2021-11-11T23:01:43.000 -10.28626 -10.24843 -10.22195 -10.22120 -10.21746 -10.20676 -10.20464 -10.19593 -10.19046 -10.18761 -10.17865 -10.17713 -10.17643 -10.17611 -1.03735 -1.01785 -0.99025 -0.95900 -0.90144 -0.82651 -0.80360 -0.76371 -0.75055 -0.72143 -0.67873 -0.66188 -0.64019 -0.60104 -0.58523 -0.56836 -0.54336 -0.50525 -0.49608 -0.48177 -0.46884 -0.46049 -0.45545 -0.44988 -0.43741 -0.42336 -0.41579 -0.41405 -0.40224 -0.40190 -0.39245 -0.38697 -0.37630 -0.37273 -0.36995 -0.36738 -0.35936 -0.35391 -0.33878 -0.33088 -0.32362 -0.30924 -0.29834 -0.28695 -0.26321 -0.25860 -0.24717 -0.21707 -0.21126 -0.20361 -0.19874 -0.03906 0.00254 0.07781 0.09550 0.10544 0.11203 0.12475 0.12846 0.13211 0.14524 0.14694 0.15718 0.16185 0.16720 0.16911 0.17361 0.17533 0.18128 0.18327 0.19465 0.20551 0.20966 0.21571 0.22082 0.23470 0.24296 0.25221 0.26014 0.26499 0.27990 0.28938 0.30037 0.31743 0.33298 0.35954 0.36345 0.38866 0.40955 0.41762 0.44117 0.47367 0.48115 0.49765 0.51602 0.52552 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1.98349 1.99724 2.00373 2.01550 2.03929 2.04026 2.04187 2.05591 2.06478 2.07190 2.08084 2.08471 2.09845 2.10484 2.11598 2.12224 2.13124 2.13292 2.15198 2.16424 2.16950 2.18430 2.19745 2.20301 2.22117 2.23423 2.24428 2.26881 2.29950 2.31582 2.33233 2.34642 2.35352 2.36126 2.38173 2.39190 2.39948 2.42289 2.43843 2.44855 2.46580 2.48707 2.49798 2.51764 2.53438 2.54184 2.54358 2.57163 2.57570 2.58205 2.59036 2.60947 2.63482 2.64523 2.65526 2.66463 2.69066 2.69506 2.70517 2.71256 2.72387 2.74416 2.74910 2.75939 2.77123 2.79462 2.80979 2.81633 2.82947 2.83671 2.84647 2.85562 2.86983 2.88362 2.89082 2.90300 2.92346 2.93010 2.93983 2.95599 2.96654 2.98204 2.99219 3.02291 3.04370 3.07306 3.15223 3.18323 3.19335 3.22055 3.25205 3.26570 3.30656 3.32389 3.33665 3.36416 3.40981 3.42623 3.43182 3.45073 3.45389 3.48014 3.49582 3.50742 3.52610 3.57634 3.91594 3.97790 4.13010 4.15498 4.20164 4.26043 4.31699 4.39779 4.45021 4.47647 4.49970 4.52720 4.58255 4.63837 4.68686 4.76687 4.84283 4.88127 4.97888 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 O O O O N 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 -0.519321 -0.527841 -0.649453 -0.647423 -0.519743 -0.106559 0.002266 0.024538 -0.174369 0.137893 0.157579 0.074005 -0.189600 -0.194519 0.503467 -0.134975 0.471613 -0.359246 -0.068809 0.106044 0.120807 0.093512 0.098164 0.095786 0.101565 0.093723 0.094507 0.099813 0.114762 0.134949 0.126712 0.137102 0.110811 0.096964 0.095274 -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 O O O O N C C C C C C C C C C C C C C -0.519321 -0.527841 -0.649453 -0.647423 -0.519743 -0.000514 0.123072 0.024538 0.017308 0.233679 0.157579 0.074005 0.005688 -0.000199 0.503467 -0.020213 0.471613 0.039518 0.234240 -1.00000 252.988 4.970 232.909 -7.441 11.322 162.767 271.747 -4.078 273.718 -9.751 15.859 192.849 -11.8701 -0.0011 -0.0009 -0.0003 4.9928 12.8207 37.3853 46.2624 62.2845 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1497 46.0336 62.0971 76.3075 83.1763 96.0433 126.4893 140.4113 154.0209 166.0072 176.8980 211.2148 219.4074 234.2395 299.5890 319.5281 332.4352 343.4598 371.4388 400.6623 421.4689 457.9552 473.1438 494.4892 545.0956 632.3726 658.7342 688.4241 702.2337 743.1194 758.8523 774.9582 798.0900 825.1169 843.2811 868.1138 881.0163 890.0705 920.9841 938.5160 968.7239 976.0124 1002.1738 1034.3250 1048.3131 1065.7224 1067.0815 1099.4731 1108.9454 1112.3850 1133.0271 1158.6374 1179.3750 1184.5397 1195.1757 1215.8289 1226.5845 1232.9236 1256.5302 1279.4320 1307.0409 1333.8892 1339.6176 1350.1983 1359.7751 1369.8281 1376.0066 1382.3352 1393.2727 1396.3666 1415.6266 1478.7632 1480.9995 1483.6249 1486.6576 1487.0891 1492.3602 1501.6901 1517.6845 1675.9770 1701.1343 1772.1835 1811.2305 2992.8054 3032.0115 3034.9806 3037.2226 3040.5319 3043.1744 3044.7270 3070.5154 3074.7475 3079.3906 3080.4411 3086.1188 3087.9045 3119.4083 3130.8582 3152.9621 4.1024 8.5919 6.7990 4.1832 3.0815 3.2465 3.5802 4.1836 2.4405 2.9298 1.1044 3.3217 2.3019 2.5312 3.5553 3.5324 4.5185 3.7034 4.3693 4.8598 5.2014 2.7069 4.7452 5.2030 4.2331 4.8880 3.0959 5.7870 5.4761 3.5070 3.9633 6.2334 6.6917 2.6122 3.6439 2.5554 2.5682 1.3768 2.3225 2.6580 2.6792 2.4115 3.9923 3.2305 2.0303 1.5684 1.9758 2.3473 4.2948 4.9208 3.8405 1.2975 2.6619 1.3275 1.6702 2.3108 1.8301 1.5747 1.9000 1.3000 1.6952 1.9982 1.3356 1.5408 1.5264 1.4093 1.5555 1.8763 1.9998 1.4493 1.2736 1.0934 1.0442 1.1463 1.0476 1.0675 1.0892 1.0993 1.0579 9.9681 12.5790 8.4717 12.9002 1.0363 1.0619 1.0379 1.0602 1.0642 1.0815 1.1023 1.0896 1.0974 1.0868 1.1035 1.0997 1.1047 1.0991 1.0995 1.0903 0.0033 0.0107 0.0154 0.0144 0.0126 0.0176 0.0337 0.0486 0.0341 0.0476 0.0204 0.0873 0.0653 0.0818 0.1880 0.2125 0.2942 0.2574 0.3552 0.4597 0.5444 0.3345 0.6259 0.7496 0.7411 1.1517 0.7915 1.6159 1.5911 1.1411 1.3447 2.2056 2.5113 1.0478 1.5267 1.1346 1.1745 0.6426 1.1607 1.3794 1.4814 1.3535 2.3624 2.0362 1.3146 1.0496 1.3255 1.6718 3.1118 3.5876 2.9048 1.0263 2.1814 1.0975 1.4057 2.0126 1.6222 1.4103 1.7675 1.2538 1.7063 2.0948 1.4122 1.6550 1.6629 1.5580 1.7353 2.1124 2.2872 1.6650 1.5037 1.4087 1.3494 1.4866 1.3642 1.3909 1.4293 1.4606 1.4357 16.4968 21.4474 15.6761 24.9342 5.4687 5.7518 5.6328 5.7622 5.7965 5.9010 6.0208 6.0528 6.1128 6.0720 6.1693 6.1709 6.2060 6.3013 6.3500 6.3861 2.6366 2.5633 2.0580 0.8581 4.2540 3.8129 6.4737 6.9276 0.2052 8.9362 0.4066 2.0872 6.0545 4.8771 12.7172 1.2778 0.9169 1.3027 1.3268 3.6804 0.1472 5.6578 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