Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 23-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 36 36 (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 341.10309999999987 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;2;9;4;5;6;7;8;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4145,-.8522,-.6741;-5.9637,1.91,.1616;5.1701,.2451,-.4055;-.9955,1.2945,1.6705;-1.5512,-2.7081,.1934;5.4337,1.5561,-.9813;5.9676,-.2235,.7198;-3.8432,.568,-1.655;-2.9821,-.1838,.3619;-1.603,-.2786,-.0778;-.6599,.0222,1.107;.8026,.0778,.7278;-1.3709,-1.6451,-.7335;1.7037,-.7457,1.3815;1.2112,.9509,-.2664;3.4812,.1794,.0319;3.0528,-.6946,1.031;2.5604,1.002,-.6169;-3.9953,.2379,-.4797;5.3389,-.9639,-1.699;-5.3429,.2518,.203;-1.4739,.4896,-.85;-.8169,-.7175,1.9021;-.358,-1.7152,-1.1426;-2.0757,-1.799,-1.5582;-3.2082,-.5102,1.2969;1.3818,-1.4318,2.1595;.5118,1.6074,-.7748;3.7518,-1.3487,1.5445;2.8707,1.6872,-1.4007;-1.9373,1.2681,1.9107;5.0656,-1.9452,-1.3065;4.6916,-.6847,-2.5325;6.3817,-.9697,-2.0234;-1.3878,-3.5373,-.2876;-5.2918,-.0714,1.2457; g16 Output=mol.log NProcShared=16 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 1 2 3 3 3 3 4 4 5 5 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 6 7 16 20 11 31 13 35 19 10 19 26 11 13 22 12 23 14 15 24 25 17 27 18 28 17 18 29 30 21 32 33 34 36 1.771 1.7711 1.4559 1.4567 1.7459 1.7786 1.4314 0.9723 1.4218 0.9724 1.2302 1.4506 1.383 1.0158 1.5439 1.5333 1.0969 1.5119 1.0973 1.3847 1.3848 1.0946 1.0957 1.3948 1.0861 1.3949 1.0856 1.3948 1.3948 1.0863 1.0863 1.5107 1.0916 1.0916 1.0921 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 16 11 13 10 10 19 9 9 9 11 11 13 4 4 4 10 10 12 11 11 14 5 5 5 10 10 24 12 12 17 12 12 18 3 3 17 14 14 16 15 15 16 8 8 9 3 3 3 32 32 33 1 1 1 2 2 19 3 3 3 3 3 3 4 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 16 20 16 20 20 31 35 19 26 26 11 13 22 13 22 22 10 12 23 12 23 23 14 15 15 10 24 25 24 25 25 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 9 21 21 32 33 34 33 34 34 2 19 36 19 36 36 119.7399 107.9456 107.8956 108.9033 106.9294 104.3851 107.4707 107.082 122.1387 118.009 119.6716 109.5967 109.3763 106.2319 114.1627 109.3848 107.7755 109.3938 107.0285 106.2837 113.928 109.7143 110.1784 119.289 119.2535 121.4575 111.6114 108.2459 107.7034 110.9132 110.4672 107.7532 119.2747 121.3973 119.3279 119.2669 121.8286 118.9005 120.0095 119.993 119.9975 120.0006 118.7844 121.2139 120.0028 118.7295 121.2673 124.9322 122.6528 112.415 109.0139 108.9752 108.0749 110.8537 109.9425 109.9225 111.0986 108.0714 108.4495 108.1027 108.3963 112.7517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 20 20 6 6 6 7 7 7 16 16 16 31 31 31 35 35 35 19 19 19 26 26 26 10 10 26 26 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 4 4 10 10 23 23 11 11 15 15 11 11 14 14 12 12 27 27 12 12 28 28 3 3 18 18 3 3 17 17 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 11 11 11 13 13 13 10 10 10 10 10 10 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 17 18 17 18 17 18 32 33 34 32 33 34 32 33 34 10 12 23 10 24 25 11 13 22 11 13 22 8 21 8 21 4 12 23 4 12 23 4 12 23 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 17 27 17 27 18 28 18 28 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30 1 2 36 1 2 36 -155.3926 24.5423 -23.9352 155.9996 89.9925 -90.0727 -175.432 -54.324 65.099 54.5383 175.6463 -64.9307 -60.7818 60.3261 179.7492 55.6958 179.5804 -62.6897 -179.8992 -57.564 58.6838 148.0233 -86.1177 29.9505 -36.8813 88.9777 -154.9541 0.0032 179.913 -175.013 4.8968 -54.8428 -174.5694 61.3833 -177.9159 62.3575 -61.6898 61.2491 -58.4775 177.4752 -63.4884 175.7209 56.312 59.7043 -61.0864 179.5047 -178.5703 60.6391 -58.7698 114.972 -65.0643 -123.9743 55.9893 -0.1775 179.7862 179.9709 0.1089 0.0081 -179.8539 -179.9717 0.7589 -0.0088 -179.2782 0.0051 -179.6106 179.87 0.2543 -0.0036 179.7585 179.2873 -0.9506 179.9175 -0.4764 -0.0173 179.5888 -179.9182 0.3259 0.0166 -179.7393 60.1464 -60.1876 -179.9979 -119.7657 119.9003 0.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 36 1.00e+00 60 F Berny optimization. local minimum Step number 27 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00170 0.00247 0.00280 0.00426 0.00472 0.00618 0.00715 0.00858 0.01437 0.01726 0.01768 0.02014 0.02150 0.02162 0.02179 0.02205 0.02258 0.02293 0.02364 0.03990 0.04413 0.04830 0.05470 0.05590 0.05957 0.06008 0.06099 0.06358 0.06495 0.07544 0.08182 0.08583 0.08926 0.09991 0.11447 0.13134 0.13617 0.14468 0.15200 0.15695 0.15884 0.15962 0.15997 0.16004 0.16011 0.16077 0.16380 0.16590 0.17452 0.18278 0.18488 0.20660 0.21284 0.22035 0.22064 0.22578 0.22824 0.23412 0.24108 0.24504 0.24550 0.24987 0.25068 0.25615 0.27127 0.27266 0.28529 0.28802 0.29686 0.30338 0.30852 0.32909 0.33388 0.34041 0.34139 0.34207 0.34511 0.34585 0.34622 0.34651 0.34728 0.35238 0.35241 0.35318 0.35427 0.38103 0.39802 0.42107 0.42426 0.43166 0.43651 0.45211 0.46670 0.47339 0.47728 0.48025 0.52991 0.53180 0.84969 0.91163 0.93136 -2.57273100e-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 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 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 3.40691 3.39461 2.79327 2.79328 3.39291 3.40451 2.68706 1.82896 2.69796 1.82594 2.31019 2.76835 2.56154 1.91493 2.94667 2.88618 2.06463 2.86425 2.07499 2.64791 2.64808 2.07254 2.07357 2.63342 2.05203 2.63265 2.04823 2.63829 2.63933 2.04879 2.04913 2.92071 2.06029 2.06041 2.06312 2.05459 2.07707 1.88652 1.88458 1.88612 1.88503 1.82933 1.86728 1.89091 2.14604 2.01381 2.09563 1.90438 1.89698 1.86721 1.98366 1.89421 1.91390 1.92040 1.88576 1.92878 1.95322 1.87917 1.89676 2.09726 2.10236 2.08353 1.86827 1.94762 1.94319 1.91812 1.89940 1.88688 2.10667 2.08747 2.08904 2.10386 2.08429 2.09487 2.08255 2.08313 2.11751 2.07594 2.10791 2.09918 2.07881 2.10598 2.09831 2.18765 2.11999 1.97553 1.90039 1.90114 1.86043 1.93898 1.93052 1.93024 1.94024 1.89926 1.86195 1.91577 1.86286 1.98360 -2.68405 0.45384 -0.41465 2.72324 1.59241 -1.55288 -3.06456 -0.94757 1.13557 0.95135 3.06834 -1.13171 -1.05648 1.06051 -3.13954 0.99906 3.13617 -1.07388 2.95309 -1.23083 0.87920 1.99487 -2.11648 -0.05113 -1.39791 0.77392 2.83927 -0.12532 3.02106 -3.00442 0.14196 -0.96424 -3.06100 1.13888 -3.08427 1.10216 -0.98115 1.06459 -1.03217 -3.11547 -1.06211 3.10308 1.03993 1.06204 -1.05596 -3.11911 -3.09774 1.06745 -0.99570 2.55607 -0.59407 -1.61024 1.52281 0.46268 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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 -0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.40691 3.39461 2.79327 2.79328 3.39291 3.40451 2.68706 1.82896 2.69796 1.82595 2.31019 2.76835 2.56154 1.91493 2.94667 2.88618 2.06463 2.86425 2.07499 2.64791 2.64808 2.07254 2.07357 2.63342 2.05203 2.63265 2.04823 2.63829 2.63933 2.04879 2.04913 2.92071 2.06029 2.06041 2.06312 2.05459 2.07707 1.88652 1.88458 1.88612 1.88503 1.82933 1.86728 1.89091 2.14604 2.01381 2.09563 1.90438 1.89698 1.86721 1.98366 1.89421 1.91390 1.92040 1.88576 1.92878 1.95322 1.87917 1.89676 2.09726 2.10236 2.08353 1.86827 1.94762 1.94319 1.91812 1.89940 1.88688 2.10667 2.08747 2.08904 2.10386 2.08429 2.09487 2.08255 2.08313 2.11751 2.07594 2.10791 2.09918 2.07881 2.10598 2.09831 2.18765 2.11999 1.97553 1.90039 1.90114 1.86043 1.93898 1.93052 1.93024 1.94024 1.89926 1.86195 1.91577 1.86286 1.98360 -2.68405 0.45384 -0.41465 2.72324 1.59241 -1.55288 -3.06456 -0.94757 1.13557 0.95135 3.06834 -1.13171 -1.05648 1.06051 -3.13954 0.99906 3.13618 -1.07388 2.95310 -1.23082 0.87921 1.99487 -2.11648 -0.05113 -1.39792 0.77392 2.83927 -0.12532 3.02106 -3.00442 0.14196 -0.96425 -3.06100 1.13888 -3.08427 1.10216 -0.98115 1.06459 -1.03217 -3.11548 -1.06211 3.10308 1.03993 1.06204 -1.05596 -3.11911 -3.09774 1.06745 -0.99570 2.55606 -0.59407 -1.61024 1.52281 0.46267 -2.68746 3.12302 -0.01697 -0.01012 3.13307 -3.12762 0.03388 0.00549 -3.11619 0.00535 3.12797 -3.13785 -0.01523 0.00375 -3.12375 3.12531 -0.00219 -3.14121 0.01926 0.00415 -3.11857 3.13669 -0.01893 -0.00867 3.11889 1.18871 -0.93815 -3.02264 -1.95747 2.19886 0.11438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000042 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.471292e-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 1 2 3 3 3 3 4 4 5 5 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 6 7 16 20 11 31 13 35 19 10 19 26 11 13 22 12 23 14 15 24 25 17 27 18 28 17 18 29 30 21 32 33 34 36 1.8029 1.7964 1.4781 1.4781 1.7955 1.8016 1.4219 0.9678 1.4277 0.9662 1.2225 1.4649 1.3555 1.0133 1.5593 1.5273 1.0926 1.5157 1.098 1.4012 1.4013 1.0967 1.0973 1.3935 1.0859 1.3931 1.0839 1.3961 1.3967 1.0842 1.0844 1.5456 1.0903 1.0903 1.0918 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 16 11 13 10 10 19 9 9 9 11 11 13 4 4 4 10 10 12 11 11 14 5 5 5 10 10 24 12 12 17 12 12 18 3 3 17 14 14 16 15 15 16 8 8 9 3 3 3 32 32 33 1 1 1 2 2 19 3 3 3 3 3 3 4 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 16 20 16 20 20 31 35 19 26 26 11 13 22 13 22 22 10 12 23 12 23 23 14 15 15 10 24 25 24 25 25 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 9 21 21 32 33 34 33 34 34 2 19 36 19 36 36 119.0071 108.0896 107.9784 108.067 108.004 104.8129 106.987 108.3411 122.9588 115.3827 120.0705 109.1129 108.6891 106.9832 113.6551 108.5304 109.6584 110.0307 108.0462 110.5108 111.9111 107.6686 108.6765 120.1642 120.4565 119.3776 107.0439 111.5907 111.3367 109.9003 108.8276 108.11 120.7032 119.6034 119.6934 120.5423 119.4209 120.027 119.3211 119.3543 121.3243 118.9425 120.7746 120.2739 119.1069 120.6637 120.2245 125.3432 121.4665 113.1898 108.8844 108.9275 106.5948 111.0954 110.6105 110.5947 111.1678 108.8198 106.6817 109.7654 106.734 113.6518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 20 20 6 6 6 7 7 7 16 16 16 31 31 31 35 35 35 19 19 19 26 26 26 10 10 26 26 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 4 4 10 10 23 23 11 11 15 15 11 11 14 14 12 12 27 27 12 12 28 28 3 3 18 18 3 3 17 17 8 8 8 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 11 11 11 13 13 13 10 10 10 10 10 10 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 17 18 17 18 17 18 32 33 34 32 33 34 32 33 34 10 12 23 10 24 25 11 13 22 11 13 22 8 21 8 21 4 12 23 4 12 23 4 12 23 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 17 27 17 27 18 28 18 28 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30 1 2 36 1 2 -153.7849 26.0034 -23.758 156.0303 91.2382 -88.9736 -175.5864 -54.2916 65.0632 54.5083 175.8031 -64.8422 -60.5318 60.763 -179.8823 57.2419 179.6895 -61.5288 169.1996 -70.5216 50.3744 114.2978 -121.2654 -2.9294 -80.0944 44.3424 162.6784 -7.1805 173.0938 -172.1408 8.1335 -55.2471 -175.3824 65.2529 -176.7155 63.1492 -56.2155 60.9965 -59.1388 -178.5035 -60.8543 177.7935 59.5837 60.8502 -60.5021 -178.7119 -177.4874 61.1604 -57.0494 146.4519 -34.0376 -92.2599 87.2506 26.5095 -153.9799 178.9359 -0.9723 -0.5799 179.5118 -179.1997 1.9412 0.3147 -178.5444 0.3064 179.2193 -179.7854 -0.8726 0.2149 -178.9779 179.0671 -0.1256 -179.9783 1.1032 0.2377 -178.6807 179.7192 -1.0844 -0.497 178.6994 68.1082 -53.752 -173.184 -112.1541 125.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.10309999999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;2;9;4;5;6;7;8;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4145,-.8522,-.6741;-5.9637,1.91,.1616;5.1701,.2451,-.4055;-.9955,1.2945,1.6705;-1.5512,-2.7081,.1934;5.4337,1.5561,-.9813;5.9676,-.2235,.7198;-3.8432,.568,-1.655;-2.9821,-.1838,.3619;-1.603,-.2786,-.0778;-.6599,.0222,1.107;.8026,.0778,.7278;-1.3709,-1.6451,-.7335;1.7037,-.7457,1.3815;1.2112,.9509,-.2664;3.4812,.1794,.0319;3.0528,-.6946,1.031;2.5604,1.002,-.6169;-3.9953,.2379,-.4797;5.3389,-.9639,-1.699;-5.3429,.2518,.203;-1.4739,.4896,-.85;-.8169,-.7175,1.9021;-.358,-1.7152,-1.1426;-2.0757,-1.799,-1.5582;-3.2082,-.5102,1.2969;1.3818,-1.4318,2.1595;.5118,1.6074,-.7748;3.7518,-1.3487,1.5445;2.8707,1.6872,-1.4007;-1.9373,1.2681,1.9107;5.0656,-1.9452,-1.3065;4.6916,-.6847,-2.5325;6.3817,-.9697,-2.0234;-1.3878,-3.5373,-.2876;-5.2918,-.0714,1.2457; 0.000000 2.920850 0.000000 11.639552 11.271867 0.000000 6.282597 5.228636 6.589813 0.000000 5.277178 6.387332 7.365864 4.302492 0.000000 12.094384 11.460026 1.455937 6.959532 8.267536 0.000000 12.476162 12.133397 1.456672 7.189779 7.936163 2.519081 0.000000 3.096888 3.097986 9.105223 4.438034 4.404847 9.353667 10.125115 0.000000 3.647112 3.648843 8.199465 2.800783 2.906537 8.698111 8.956941 2.318314 0.000000 4.882123 4.884976 6.801216 2.429044 2.445139 7.327863 7.612699 2.867540 1.450600 0.000000 6.087061 5.708578 6.027125 1.431400 3.013904 6.621617 6.643346 4.249699 2.447493 1.543914 0.000000 7.410584 7.032806 4.515242 2.366898 3.686081 5.153007 5.173787 5.244186 3.811335 2.561820 1.511883 0.000000 5.105891 5.876543 6.816533 3.815939 1.421837 7.524073 7.614894 3.443725 2.435419 1.533341 2.583186 3.134946 0.000000 8.375082 8.205481 4.023802 3.395824 3.982081 4.979358 4.346422 6.458656 4.828254 3.644448 2.500325 1.384723 3.838660 0.000000 7.846572 7.251362 4.023729 2.956208 4.607662 4.325142 4.997514 5.255643 4.389313 3.076843 2.499945 1.384807 3.691157 2.415902 0.000000 9.974343 9.603017 1.745858 4.895845 5.804204 2.595021 2.611076 7.526186 6.481903 5.105966 4.281269 2.769386 5.239992 2.415934 2.416008 0.000000 9.620913 9.425342 2.725716 4.555679 5.094367 3.844956 2.968980 7.507568 6.093327 4.804057 3.782026 2.398319 4.856545 1.394823 2.789697 1.394849 0.000000 9.164615 8.607602 2.725458 4.238181 5.597024 2.948842 3.859745 6.501700 5.751824 4.389130 3.781821 2.398380 4.740871 2.789622 1.394920 1.394806 2.415882 0.000000 2.660571 2.661162 9.165703 3.839084 3.886593 9.533902 10.045450 1.230216 1.383002 2.480201 3.699870 4.950104 3.239997 6.075371 5.259421 7.494212 7.268252 6.601506 0.000000 11.798530 11.809738 1.778572 7.521870 7.355059 2.621923 2.606540 9.309115 8.607840 7.161557 6.695643 5.249049 6.813049 4.769882 4.770399 2.784636 3.570949 3.571521 9.489905 0.000000 1.771002 1.771083 10.530598 4.705387 4.810207 10.919655 11.332273 2.408578 2.405904 3.787747 4.774979 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10.768547 12.202412 5.094875 0.000000 0.6545229 0.0760466 0.0735439 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 17 17 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009912122 -0.009709584 -0.003331405 -0.006004298 0.012197888 0.003286517 0.003702537 -0.012162000 -0.012475972 -0.001309369 0.006806720 -0.000830206 -0.001080675 -0.003110243 0.009495244 0.005394438 0.023460720 -0.008081137 0.012275204 -0.004893716 0.020865958 0.001068521 -0.002903655 0.013381148 -0.019648160 0.011729216 -0.005552153 0.003221717 -0.011784335 -0.007567279 -0.010385365 0.006407529 0.010664251 -0.024160930 -0.005029952 0.004479314 0.005808122 -0.011972753 -0.007380780 0.013358503 -0.003009463 -0.000718001 0.014222034 0.005913455 -0.007381000 -0.019924713 -0.001264021 0.007561558 0.001317698 -0.007452114 0.006250349 -0.004772309 0.007084513 -0.006708597 0.031076626 -0.006378114 0.000934539 -0.001410969 -0.006848836 -0.008319432 -0.000534274 -0.001986062 0.006682071 0.000890771 -0.002113317 0.001074093 0.002701200 -0.007170603 -0.004966410 0.002472923 0.006730050 -0.003195676 -0.000434785 0.008480912 -0.003392945 -0.001666273 -0.001937135 -0.005402997 -0.001239168 0.001285966 -0.000975327 -0.000354167 -0.001257145 0.001745023 0.001750344 0.002586778 -0.001568257 0.002816672 -0.001157913 0.001877958 0.004775228 0.001420694 -0.001653818 -0.000152959 0.000525157 -0.000591464 0.000253976 -0.000956503 0.000149656 0.000316520 0.001223520 0.001207517 -0.001309893 0.005863726 0.003544879 -0.003122601 0.001380620 -0.003107217 0.031076626 0.008007536 4 -2215.73956226 PT14919.100S 2021-09-23T00:48:27.000 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 Cl Cl S O O O O O N 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 0.002592 0.003434 1.072040 -0.570548 -0.575841 -0.567469 -0.568796 -0.526011 -0.547540 0.044404 0.081610 0.120202 0.068961 -0.116308 -0.101343 -0.175696 -0.088763 -0.091147 0.640342 -0.500713 -0.358917 0.143160 0.114102 0.106685 0.109062 0.305568 0.128229 0.130147 0.138262 0.138602 0.326885 0.179101 0.177895 0.186913 0.338371 0.232526 -0.00000 -19.14647 -19.14635 -19.14141 -14.38650 -10.32545 -10.32252 -10.25428 -10.24377 -10.24122 -10.23139 -10.22278 -10.21727 -10.21627 -10.21590 -10.20816 -10.20621 -9.48198 -9.48157 -8.13039 -7.24635 -7.24595 -7.23603 -7.23564 -7.23558 -7.23515 -6.09484 -6.09405 -6.09338 -1.10223 -1.06344 -1.03533 -1.02987 -0.99881 -0.94737 -0.91111 -0.88057 -0.83596 -0.80985 -0.78365 -0.76631 -0.76153 -0.70230 -0.69298 -0.64731 -0.63074 -0.61545 -0.60881 -0.58247 -0.54755 -0.53408 -0.53099 -0.51852 -0.50340 -0.48985 -0.48424 -0.47583 -0.47328 -0.46808 -0.46076 -0.45390 -0.44792 -0.44288 -0.43859 -0.43062 -0.42811 -0.42611 -0.40589 -0.39234 -0.38939 -0.37913 -0.36384 -0.35858 -0.34490 -0.34349 -0.33639 -0.33237 -0.32285 -0.32162 -0.31845 -0.30457 -0.29849 -0.29683 -0.28531 -0.28311 -0.27865 -0.27081 -0.25932 -0.04438 -0.03378 -0.02249 -0.02110 0.06141 0.06694 0.06903 0.07535 0.08193 0.08609 0.09338 0.09507 0.11223 0.11831 0.13356 0.13657 0.13991 0.14964 0.15146 0.15399 0.16115 0.16794 0.16873 0.17937 0.18327 0.19369 0.20355 0.21597 0.22333 0.23226 0.24855 0.25922 0.28895 0.29509 0.31018 0.31125 0.33935 0.34593 0.35063 0.36080 0.36924 0.37647 0.41135 0.41775 0.41961 0.43528 0.43891 0.44553 0.46536 0.47662 0.50204 0.50638 0.50743 0.51131 0.51777 0.52849 0.53609 0.54071 0.54344 0.55022 0.55457 0.56176 0.56976 0.57650 0.58067 0.58803 0.59581 0.60411 0.61510 0.62261 0.63355 0.64361 0.65253 0.67084 0.68162 0.68841 0.69940 0.71573 0.72347 0.74069 0.74894 0.76348 0.77068 0.77560 0.78471 0.79052 0.79583 0.80139 0.81419 0.81620 0.81870 0.82388 0.82599 0.83369 0.84053 0.84484 0.84958 0.85445 0.86068 0.86314 0.86699 0.86781 0.87982 0.89121 0.89595 0.90700 0.91552 0.91870 0.92950 0.93625 0.94640 0.95263 0.96879 0.97988 0.98509 0.99695 1.00605 1.01114 1.02696 1.03677 1.04647 1.04939 1.05776 1.06457 1.07325 1.08095 1.11033 1.11416 1.11955 1.13468 1.15217 1.17003 1.17432 1.17666 1.18706 1.20960 1.22295 1.23406 1.25884 1.26906 1.30117 1.30763 1.32052 1.32584 1.34440 1.35572 1.37660 1.38211 1.38582 1.39281 1.40284 1.41254 1.44076 1.44547 1.46491 1.49937 1.50775 1.51287 1.55458 1.57337 1.59552 1.60033 1.61666 1.62671 1.64247 1.68216 1.69107 1.70398 1.72285 1.74550 1.76587 1.77458 1.78466 1.79427 1.79788 1.80390 1.81321 1.82785 1.83684 1.83785 1.85270 1.86788 1.88313 1.88826 1.90489 1.91409 1.92683 1.93142 1.93531 1.94502 1.95864 1.96650 1.97182 1.97839 2.00518 2.00537 2.01832 2.02659 2.03038 2.04178 2.04872 2.06229 2.07660 2.07985 2.08401 2.08874 2.09850 2.10191 2.10456 2.12219 2.14575 2.17150 2.18259 2.20577 2.23628 2.26590 2.27459 2.28106 2.28437 2.30553 2.31687 2.32427 2.34709 2.36319 2.36579 2.37674 2.40040 2.40205 2.41090 2.43279 2.44727 2.45807 2.48238 2.48623 2.50927 2.52543 2.54119 2.55761 2.57418 2.57952 2.58693 2.59069 2.60134 2.61630 2.62539 2.63445 2.65675 2.66800 2.67864 2.69711 2.69947 2.70664 2.71924 2.72781 2.76447 2.78256 2.80101 2.80767 2.81616 2.82342 2.83290 2.85165 2.86491 2.90794 2.91442 2.93558 2.96257 2.97756 3.00850 3.04887 3.07000 3.09031 3.16175 3.18402 3.24292 3.27460 3.29089 3.30989 3.32451 3.35399 3.39566 3.39599 3.41543 3.45971 3.48315 3.49034 3.50633 3.53144 3.77464 3.87274 3.88229 3.95496 4.01088 4.03587 4.07515 4.14663 4.15649 4.16441 4.18796 4.22499 4.26426 4.32224 4.37051 4.42636 4.44204 4.48768 4.55407 4.57790 4.75544 4.80817 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 Cl Cl S O O O O O N 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 -0.011710 -0.008832 1.084102 -0.573422 -0.564856 -0.578405 -0.578284 -0.519241 -0.523864 0.027876 0.135015 0.087928 0.050078 -0.118464 -0.106415 -0.190339 -0.084224 -0.084191 0.620541 -0.497129 -0.353239 0.144636 0.115494 0.116938 0.120429 0.304975 0.122921 0.124496 0.137922 0.137280 0.332503 0.181682 0.181905 0.188861 0.342495 0.234537 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2726 -9.0764 0.0694 10.0320 -196.8184 -136.0714 -139.3776 2.0971 -35.3939 3.8615 -39.3959 21.3510 18.0449 2.0971 -35.3939 3.8615 -59.5000 -84.9945 27.5634 23.7617 -138.1241 -8.3197 77.0095 -20.3729 14.4794 6.5328 -17632.4179 -1094.3708 -796.6333 102.0826 -903.2385 264.7380 -9.4823 -92.9645 25.7430 -2848.6456 -2516.2105 -354.9872 176.2646 -19.0654 79.8277 0 -2215.7395623 4.644E-9 2.285E-6 -29.289918,15.8739709,13.4159471,1.5591134,-26.3145267,2.8709376 C01 [X(C12H15Cl2N1O5S1)] -1.6809691 -3.5709321 0.0273209 -0.000000358 0.000004540 0.000000682 0.000000774 0.000000812 0.000005992 0.000000084 -0.000000618 -0.000000137 0.000000678 -0.000002345 0.000004338 -0.000000626 -0.000001688 -0.000004835 0.000000382 -0.000000385 0.000002679 -0.000000011 -0.000003005 -0.000002294 0.000000215 0.000003945 0.000003847 0.000000215 0.000000175 0.000000574 -0.000000159 0.000000811 0.000000046 0.000000371 -0.000001996 0.000001137 0.000000646 -0.000002021 0.000000977 -0.000000482 0.000000812 -0.000003209 -0.000000181 -0.000002853 -0.000001617 0.000000317 -0.000000187 0.000002911 0.000000069 -0.000001217 0.000000237 0.000000212 -0.000002525 -0.000001975 0.000000394 0.000000063 0.000002635 -0.000000254 0.000002210 0.000002332 -0.000000548 0.000002766 -0.000002155 0.000000200 0.000001688 0.000002308 -0.000000124 0.000002468 0.000001020 0.000000357 -0.000004091 0.000000012 -0.000000622 0.000001153 -0.000003885 -0.000000871 0.000002831 -0.000004131 -0.000000011 -0.000001245 -0.000000890 0.000000053 -0.000004139 -0.000003197 0.000000605 0.000000615 0.000004924 -0.000000181 -0.000003587 -0.000003835 0.000000444 0.000001257 0.000004303 0.000000827 -0.000002499 0.000004460 -0.000000834 0.000002593 -0.000004244 -0.000000567 0.000004541 -0.000000834 -0.000000639 0.000003079 -0.000002500 -0.000000598 -0.000001440 -0.000006764 0.000000227 -0.000000519 0.000001089 341.10309999999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;2;9;4;5;6;7;8;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.2662,-.6261,-1.2588;-6.0275,1.8731,.3264;5.2041,.1124,-.4175;-1.1183,1.5535,1.205;-1.5418,-2.6155,.9869;5.6453,1.5046,-.6456;5.9135,-.709,.586;-3.5633,1.104,-1.4021;-2.9956,-.3428,.2812;-1.5788,-.4838,-.0637;-.7143,.2003,1.0391;.7604,.1901,.6891;-1.2669,-1.9667,-.2548;1.5812,-.8568,1.1292;1.3139,1.2191,-.0844;3.4628,.1438,.019;2.9338,-.8889,.7954;2.6657,1.2029,-.4211;-3.8652,.3888,-.4576;5.2681,-.7566,-1.9943;-5.3311,.2475,.0111;-1.4251,.0484,-1.0053;-.8583,-.3614,1.9716;-.2189,-2.0924,-.5525;-1.8999,-2.3608,-1.0598;-3.3425,-1,.9702;1.1578,-1.6519,1.7355;.6849,2.0414,-.4052;3.5728,-1.6916,1.1458;3.0997,2.0065,-1.0057;-2.0613,1.5423,1.4228;4.871,-1.763,-1.859;4.6852,-.2002,-2.7287;6.3192,-.7944,-2.2871;-1.5167,-3.5707,.843;-5.4423,-.3241,.9293; Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.10309999999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;2;9;4;5;6;7;8;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.2662,-.6261,-1.2588;-6.0275,1.8731,.3264;5.2041,.1124,-.4175;-1.1183,1.5535,1.205;-1.5418,-2.6155,.9869;5.6453,1.5046,-.6456;5.9135,-.709,.586;-3.5633,1.104,-1.4021;-2.9956,-.3428,.2812;-1.5788,-.4838,-.0637;-.7143,.2003,1.0391;.7604,.1901,.6891;-1.2669,-1.9667,-.2548;1.5812,-.8568,1.1292;1.3139,1.2191,-.0844;3.4628,.1438,.019;2.9338,-.8889,.7954;2.6657,1.2029,-.4211;-3.8652,.3888,-.4576;5.2681,-.7567,-1.9943;-5.3311,.2475,.0111;-1.4251,.0484,-1.0053;-.8583,-.3614,1.9716;-.2189,-2.0924,-.5525;-1.8999,-2.3608,-1.0598;-3.3425,-1,.9702;1.1578,-1.6519,1.7355;.6849,2.0414,-.4052;3.5728,-1.6916,1.1458;3.0997,2.0065,-1.0057;-2.0613,1.5423,1.4228;4.871,-1.763,-1.859;4.6852,-.2002,-2.7287;6.3192,-.7944,-2.2871;-1.5167,-3.5707,.843;-5.4423,-.3241,.9293; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 3 4 4 5 5 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 6 7 16 20 11 31 13 35 19 10 19 26 11 13 22 12 23 14 15 24 25 17 27 18 28 17 18 29 30 21 32 33 34 36 1.8029 1.7964 1.4781 1.4781 1.7955 1.8016 1.4219 0.9678 1.4277 0.9662 1.2225 1.4649 1.3555 1.0133 1.5593 1.5273 1.0926 1.5157 1.098 1.4012 1.4013 1.0967 1.0973 1.3935 1.0859 1.3931 1.0839 1.3961 1.3967 1.0842 1.0844 1.5456 1.0903 1.0903 1.0918 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 16 11 13 10 10 19 9 9 9 11 11 13 4 4 4 10 10 12 11 11 14 5 5 5 10 10 24 12 12 17 12 12 18 3 3 17 14 14 16 15 15 16 8 8 9 3 3 3 32 32 33 1 1 1 2 2 19 3 3 3 3 3 3 4 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 16 20 16 20 20 31 35 19 26 26 11 13 22 13 22 22 10 12 23 12 23 23 14 15 15 10 24 25 24 25 25 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 9 21 21 32 33 34 33 34 34 2 19 36 19 36 36 119.0071 108.0896 107.9784 108.067 108.004 104.8129 106.987 108.3411 122.9588 115.3827 120.0705 109.1129 108.6891 106.9832 113.6551 108.5304 109.6584 110.0307 108.0462 110.5108 111.9111 107.6686 108.6765 120.1642 120.4565 119.3776 107.0439 111.5907 111.3367 109.9003 108.8276 108.11 120.7032 119.6034 119.6934 120.5423 119.4209 120.027 119.3211 119.3543 121.3243 118.9425 120.7746 120.2739 119.1069 120.6637 120.2245 125.3432 121.4665 113.1898 108.8844 108.9275 106.5948 111.0954 110.6105 110.5947 111.1678 108.8198 106.6817 109.7654 106.734 113.6518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 20 20 6 6 6 7 7 7 16 16 16 31 31 31 35 35 35 19 19 19 26 26 26 10 10 26 26 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 4 4 10 10 23 23 11 11 15 15 11 11 14 14 12 12 27 27 12 12 28 28 3 3 18 18 3 3 17 17 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 11 11 11 13 13 13 10 10 10 10 10 10 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 17 18 17 18 17 18 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00107 0.00180 0.00204 0.00222 0.00249 0.00286 0.00447 0.00493 0.00696 0.00726 0.01298 0.01754 0.01769 0.01791 0.01988 0.02139 0.02385 0.02550 0.02786 0.02857 0.03908 0.04099 0.04158 0.04250 0.04800 0.04950 0.05144 0.05393 0.05518 0.06558 0.06659 0.07368 0.08120 0.09515 0.10201 0.10558 0.11197 0.11416 0.11584 0.11772 0.11879 0.12340 0.12490 0.12670 0.12714 0.13646 0.15708 0.15812 0.15862 0.16371 0.16928 0.17115 0.17372 0.17563 0.18268 0.18739 0.18997 0.19054 0.19330 0.19399 0.19725 0.21002 0.21496 0.22082 0.22472 0.22972 0.23847 0.23978 0.25085 0.25929 0.27654 0.29355 0.29803 0.30642 0.32321 0.32731 0.33262 0.33573 0.33682 0.35026 0.35190 0.35218 0.35477 0.35598 0.36111 0.36568 0.36723 0.36847 0.38050 0.38945 0.41827 0.42075 0.46176 0.46796 0.46820 0.48085 0.50962 0.52074 0.52641 0.56094 0.56286 0.83147 Angle between quadratic step and forces= 70.81 degrees. 1 2 0.00001170 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 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 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 3.40691 3.39461 2.79327 2.79328 3.39291 3.40451 2.68706 1.82896 2.69796 1.82594 2.31019 2.76835 2.56154 1.91493 2.94667 2.88618 2.06463 2.86425 2.07499 2.64791 2.64808 2.07254 2.07357 2.63342 2.05203 2.63265 2.04823 2.63829 2.63933 2.04879 2.04913 2.92071 2.06029 2.06041 2.06312 2.05459 2.07707 1.88652 1.88458 1.88612 1.88503 1.82933 1.86728 1.89091 2.14604 2.01381 2.09563 1.90438 1.89698 1.86721 1.98366 1.89421 1.91390 1.92040 1.88576 1.92878 1.95322 1.87917 1.89676 2.09726 2.10236 2.08353 1.86827 1.94762 1.94319 1.91812 1.89940 1.88688 2.10667 2.08747 2.08904 2.10386 2.08429 2.09487 2.08255 2.08313 2.11751 2.07594 2.10791 2.09918 2.07881 2.10598 2.09831 2.18765 2.11999 1.97553 1.90039 1.90114 1.86043 1.93898 1.93052 1.93024 1.94024 1.89926 1.86195 1.91577 1.86286 1.98360 -2.68405 0.45384 -0.41465 2.72324 1.59241 -1.55288 -3.06456 -0.94757 1.13557 0.95135 3.06834 -1.13171 -1.05648 1.06051 -3.13954 0.99906 3.13617 -1.07388 2.95309 -1.23083 0.87920 1.99487 -2.11648 -0.05113 -1.39791 0.77392 2.83927 -0.12532 3.02106 -3.00442 0.14196 -0.96424 -3.06100 1.13888 -3.08427 1.10216 -0.98115 1.06459 -1.03217 -3.11547 -1.06211 3.10308 1.03993 1.06204 -1.05596 -3.11911 -3.09774 1.06745 -0.99570 2.55607 -0.59407 -1.61024 1.52281 0.46268 -2.68746 3.12302 -0.01697 -0.01012 3.13307 -3.12762 0.03388 0.00549 -3.11619 0.00535 3.12797 -3.13785 -0.01523 0.00375 -3.12375 3.12531 -0.00219 -3.14121 0.01925 0.00415 -3.11857 3.13669 -0.01893 -0.00867 3.11889 1.18871 -0.93815 -3.02263 -1.95746 2.19887 0.11438 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 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 0.00001 0.00004 0.00004 0.00004 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 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 0.00001 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.40691 3.39461 2.79327 2.79328 3.39291 3.40451 2.68706 1.82896 2.69796 1.82595 2.31019 2.76835 2.56154 1.91493 2.94667 2.88618 2.06463 2.86425 2.07499 2.64791 2.64808 2.07254 2.07357 2.63342 2.05203 2.63265 2.04823 2.63829 2.63933 2.04879 2.04913 2.92071 2.06029 2.06041 2.06312 2.05459 2.07707 1.88652 1.88458 1.88612 1.88503 1.82933 1.86728 1.89091 2.14604 2.01381 2.09563 1.90438 1.89698 1.86721 1.98365 1.89421 1.91390 1.92040 1.88576 1.92878 1.95322 1.87917 1.89676 2.09726 2.10236 2.08353 1.86827 1.94763 1.94319 1.91812 1.89940 1.88688 2.10667 2.08747 2.08904 2.10386 2.08429 2.09487 2.08255 2.08313 2.11751 2.07594 2.10791 2.09918 2.07881 2.10598 2.09831 2.18765 2.11999 1.97553 1.90039 1.90114 1.86043 1.93898 1.93052 1.93024 1.94024 1.89926 1.86195 1.91577 1.86286 1.98360 -2.68403 0.45386 -0.41464 2.72326 1.59243 -1.55286 -3.06456 -0.94757 1.13557 0.95135 3.06834 -1.13171 -1.05648 1.06051 -3.13954 0.99907 3.13618 -1.07388 2.95313 -1.23079 0.87924 1.99487 -2.11649 -0.05114 -1.39792 0.77391 2.83926 -0.12532 3.02106 -3.00442 0.14196 -0.96424 -3.06100 1.13888 -3.08427 1.10216 -0.98114 1.06459 -1.03216 -3.11547 -1.06211 3.10308 1.03993 1.06204 -1.05596 -3.11911 -3.09774 1.06745 -0.99570 2.55606 -0.59408 -1.61025 1.52280 0.46267 -2.68747 3.12302 -0.01697 -0.01012 3.13307 -3.12762 0.03388 0.00549 -3.11619 0.00535 3.12797 -3.13785 -0.01523 0.00375 -3.12375 3.12531 -0.00219 -3.14122 0.01925 0.00415 -3.11857 3.13669 -0.01893 -0.00867 3.11889 1.18871 -0.93815 -3.02264 -1.95746 2.19886 0.11438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000061 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.183044e-11 6-31G(d,p) (6D, 7F) 36 36 36 1.00e+00 60 F 0.000000 2.969190 0.000000 11.524807 11.393109 0.000000 6.109125 4.997399 6.684519 0.000000 5.596533 6.380120 7.410862 4.196111 0.000000 12.116113 11.719034 1.478134 7.012453 8.443620 0.000000 12.318864 12.219733 1.478139 7.412730 7.705591 2.547304 0.000000 3.212377 3.106655 8.878114 3.602344 4.860967 9.248359 9.851366 0.000000 3.626119 3.755616 8.242022 2.823700 2.788720 8.884683 8.921814 2.291088 0.000000 4.839402 5.049550 6.818303 2.443819 2.376808 7.515392 7.523805 2.872417 1.464949 0.000000 6.065173 5.615694 6.095694 1.421930 2.935316 6.707068 6.705226 3.859113 2.464435 1.559312 0.000000 7.337092 7.002801 4.580129 2.377922 3.641418 5.231850 5.231983 4.889023 3.815440 2.548078 1.515694 0.000000 5.272338 6.143669 6.798809 3.813736 1.427700 7.744809 7.338063 4.002358 2.431584 1.527299 2.583638 3.106855 0.000000 8.205955 8.123391 4.056703 3.619759 3.587001 5.024217 4.368670 6.059575 4.683013 3.398243 2.528848 1.401215 3.355507 0.000000 7.889370 7.381954 4.058235 2.773173 4.899702 4.376920 5.032190 5.053420 4.598402 3.356862 2.532622 1.401305 4.103551 2.419406 0.000000 9.842715 9.651476 1.795452 4.937683 5.796280 2.656433 2.656061 7.232426 6.482034 5.081250 4.300277 2.784681 5.186518 2.402948 2.405104 0.000000 9.430236 9.389036 2.761856 4.748980 4.800948 3.893231 2.992401 7.142386 5.976692 4.611546 3.815064 2.428867 4.462207 1.393546 2.800295 1.396121 0.000000 9.155611 8.750968 2.762770 4.133534 5.853673 3.003288 3.901017 6.306547 5.910379 4.581350 3.816017 2.426649 5.053658 2.796735 1.393140 1.396672 2.434605 0.000000 2.727067 2.737418 9.073597 3.415539 4.063406 9.577573 9.895280 1.222499 1.355508 2.478732 3.493360 4.769708 3.512900 5.808007 5.258491 7.347558 7.030595 6.581492 0.000000 11.558453 11.827604 1.801590 7.507273 7.662734 2.659796 2.660226 9.044726 8.581277 7.119163 6.775460 5.330740 6.870015 4.833156 4.815253 2.850150 3.639917 3.617644 9.332217 0.000000 1.802862 1.796351 10.544846 4.569309 4.848561 11.067725 11.299866 2.419897 2.424079 3.823642 4.730099 6.129385 4.635845 7.088752 6.716407 8.794572 8.379519 8.065281 1.545574 10.833938 0.000000 4.894400 5.126889 6.655565 2.691655 3.328563 7.227804 7.547262 2.417355 2.067548 1.092554 2.169789 2.769034 2.156160 3.796548 3.117844 4.995024 4.808513 4.290543 2.523829 6.813625 4.041022 0.000000 6.304827 5.866856 6.533381 2.078872 2.553051 7.254553 6.920820 4.565743 2.725015 2.162516 1.098039 2.137501 2.775042 2.628000 3.382839 4.768639 4.005236 4.537659 3.937674 7.308730 4.921425 3.057994 0.000000 6.262451 7.087836 5.855640 4.146104 2.096076 6.880123 6.388747 4.703599 3.386189 2.162363 2.834601 2.776735 1.096743 2.755982 3.678932 4.345391 3.633910 4.381429 4.411434 5.828398 5.650466 2.498605 3.126743 0.000000 4.702484 6.073298 7.549565 4.589313 2.093410 8.487799 8.153865 3.858642 2.659219 2.149038 3.517106 4.079531 1.097284 4.378587 4.908712 6.016265 5.382693 5.826834 3.433009 7.404481 4.441155 2.456144 3.777864 1.776243 0.000000 3.695439 3.984790 8.729671 3.394413 2.419245 9.469113 9.268482 3.178546 1.013338 2.108463 2.890062 4.281177 2.596681 4.928345 5.264843 6.965986 6.279718 6.548757 2.059313 9.109847 2.535915 2.945850 2.753509 3.642599 2.837919 0.000000 8.070545 8.126486 4.911298 3.966938 2.962532 5.980883 4.982659 6.303055 4.591233 3.477155 2.724047 2.155419 3.152732 1.085886 3.402816 3.388845 2.149489 3.882605 5.848490 5.622070 6.977650 4.132170 2.405399 2.706372 4.203073 4.611193 0.000000 7.494100 6.754248 4.913717 2.466317 5.346297 4.995191 5.990449 4.463137 4.438644 3.408497 2.726470 2.151885 4.460592 3.399591 1.083874 3.390792 3.884025 2.151010 4.841142 5.599995 6.291578 2.963801 3.715358 4.233968 5.146698 5.230805 4.294977 0.000000 10.184418 10.273455 2.891300 5.704439 5.199737 4.209546 2.599576 8.076573 6.760939 5.427762 4.687208 3.414530 5.045799 2.159510 3.884332 2.156557 1.084173 3.414126 7.888113 3.688982 9.182990 5.712619 4.699572 4.173929 5.938209 6.951952 2.486247 4.967987 0.000000 9.732106 9.224827 2.891773 4.783722 6.846632 2.619546 4.221971 6.735506 6.657896 5.383077 4.689359 3.412323 5.951246 3.880925 2.158128 2.156678 3.413869 1.084351 7.171197 3.648911 8.672163 4.930288 5.489646 5.293302 6.638632 7.378615 4.966768 2.488544 4.304499 0.000000 5.438200 4.128193 7.630063 0.967846 4.212825 7.979468 8.328640 3.229201 2.393684 2.558845 1.939780 3.213837 3.969699 4.371512 3.710582 5.868765 5.590692 5.085234 2.849628 8.407270 3.789598 2.920996 2.317874 4.528523 4.628593 2.882661 4.545747 3.336504 6.502173 5.722617 0.000000 11.211139 11.695065 2.388692 7.500612 7.067510 3.570535 2.859281 8.919999 8.275327 6.816147 6.591602 5.215799 6.347402 4.535755 4.969349 3.024188 3.400393 3.965753 9.105761 1.090256 10.565190 6.606895 7.032984 5.265224 6.844034 8.720515 5.169203 5.840370 3.274017 4.251427 8.351769 0.000000 11.057755 11.331094 2.389324 7.227061 7.642926 2.857916 3.571421 8.455684 8.250717 6.813269 6.596314 5.218994 6.683444 4.994896 4.513516 3.026946 3.995127 3.372239 8.866394 1.090324 10.393920 6.353533 7.269722 5.689112 7.128523 8.874920 5.871885 5.140562 4.298088 3.217495 8.110869 1.798100 0.000000 12.628437 12.899113 2.358212 8.545436 8.708059 2.904141 2.902862 10.102059 9.672941 8.210910 7.843692 6.381822 7.940661 5.841513 5.827399 3.789101 4.579475 4.562815 10.414813 1.091758 11.920479 7.894789 8.357059 6.887685 8.456515 10.198025 6.599747 6.582437 4.486932 4.455623 9.458143 1.794044 1.793928 0.000000 5.970365 7.088630 7.766804 5.152327 0.966248 8.903300 7.966350 5.575075 3.594692 3.217816 3.860340 4.399085 1.959632 4.128487 5.640420 6.266755 5.196324 6.471255 4.783784 7.874170 5.460796 4.064775 3.465122 2.411849 2.287199 3.155612 3.410466 6.156305 5.433717 7.472154 5.174527 7.167377 7.910758 8.882918 0.000000 2.357486 2.352373 10.740134 4.722064 4.524162 11.347237 11.367479 3.317411 2.531125 3.992208 4.758216 6.228564 4.640425 7.046530 7.003976 8.963736 8.396214 8.360296 2.217922 11.110676 1.087241 4.474282 4.701150 5.710192 4.544604 2.206303 6.780432 6.702154 9.120763 9.063155 3.893358 10.780023 10.768547 12.202412 5.094875 0.000000 0.6545229 0.0760466 0.0735439 1 -2215.73956226 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=3313525320. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.85D-14 1.00D-09 XBig12= 1.98D+02 7.09D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.85D-14 1.00D-09 XBig12= 3.08D+01 1.16D+00. 108 vectors produced by pass 2 Test12= 2.85D-14 1.00D-09 XBig12= 4.19D-01 6.52D-02. 108 vectors produced by pass 3 Test12= 2.85D-14 1.00D-09 XBig12= 1.98D-03 4.19D-03. 108 vectors produced by pass 4 Test12= 2.85D-14 1.00D-09 XBig12= 3.58D-06 1.84D-04. 92 vectors produced by pass 5 Test12= 2.85D-14 1.00D-09 XBig12= 4.07D-09 5.67D-06. 25 vectors produced by pass 6 Test12= 2.85D-14 1.00D-09 XBig12= 3.52D-12 1.84D-07. 3 vectors produced by pass 7 Test12= 2.85D-14 1.00D-09 XBig12= 3.24D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 660 with 111 vectors. Isotropic polarizability for W= 0.000000 237.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5451.600S 2021-09-23T00:54:09.000 -19.14647 -19.14635 -19.14141 -14.38650 -10.32545 -10.32252 -10.25428 -10.24377 -10.24122 -10.23139 -10.22278 -10.21727 -10.21627 -10.21589 -10.20816 -10.20621 -9.48198 -9.48157 -8.13039 -7.24635 -7.24595 -7.23603 -7.23564 -7.23558 -7.23515 -6.09484 -6.09405 -6.09338 -1.10223 -1.06344 -1.03533 -1.02987 -0.99881 -0.94737 -0.91111 -0.88057 -0.83596 -0.80985 -0.78365 -0.76631 -0.76153 -0.70230 -0.69298 -0.64731 -0.63074 -0.61545 -0.60881 -0.58247 -0.54755 -0.53408 -0.53099 -0.51852 -0.50340 -0.48985 -0.48424 -0.47583 -0.47328 -0.46808 -0.46076 -0.45390 -0.44792 -0.44288 -0.43859 -0.43062 -0.42811 -0.42611 -0.40589 -0.39234 -0.38939 -0.37913 -0.36384 -0.35857 -0.34490 -0.34349 -0.33639 -0.33237 -0.32285 -0.32162 -0.31845 -0.30457 -0.29849 -0.29683 -0.28531 -0.28311 -0.27865 -0.27081 -0.25932 -0.04438 -0.03378 -0.02249 -0.02110 0.06141 0.06694 0.06903 0.07535 0.08193 0.08609 0.09338 0.09507 0.11223 0.11831 0.13356 0.13657 0.13991 0.14964 0.15146 0.15399 0.16115 0.16794 0.16873 0.17937 0.18327 0.19369 0.20355 0.21597 0.22333 0.23226 0.24855 0.25922 0.28895 0.29509 0.31018 0.31125 0.33935 0.34593 0.35063 0.36080 0.36924 0.37647 0.41135 0.41775 0.41961 0.43528 0.43891 0.44553 0.46536 0.47662 0.50204 0.50638 0.50743 0.51131 0.51777 0.52849 0.53609 0.54071 0.54344 0.55022 0.55457 0.56176 0.56976 0.57650 0.58067 0.58803 0.59581 0.60411 0.61510 0.62261 0.63355 0.64361 0.65253 0.67084 0.68162 0.68841 0.69940 0.71573 0.72347 0.74069 0.74894 0.76348 0.77068 0.77560 0.78471 0.79052 0.79583 0.80139 0.81419 0.81620 0.81870 0.82388 0.82599 0.83369 0.84053 0.84484 0.84958 0.85445 0.86068 0.86314 0.86699 0.86781 0.87982 0.89121 0.89595 0.90700 0.91552 0.91870 0.92950 0.93625 0.94640 0.95263 0.96879 0.97988 0.98509 0.99695 1.00605 1.01114 1.02696 1.03677 1.04647 1.04939 1.05776 1.06457 1.07325 1.08095 1.11033 1.11416 1.11955 1.13468 1.15217 1.17003 1.17432 1.17666 1.18706 1.20960 1.22295 1.23406 1.25884 1.26906 1.30117 1.30763 1.32052 1.32584 1.34440 1.35572 1.37660 1.38211 1.38582 1.39281 1.40284 1.41254 1.44076 1.44547 1.46491 1.49937 1.50775 1.51287 1.55458 1.57337 1.59552 1.60033 1.61666 1.62671 1.64247 1.68216 1.69107 1.70398 1.72285 1.74550 1.76587 1.77458 1.78466 1.79427 1.79788 1.80390 1.81321 1.82785 1.83684 1.83785 1.85270 1.86788 1.88313 1.88826 1.90489 1.91409 1.92683 1.93142 1.93531 1.94502 1.95864 1.96650 1.97182 1.97839 2.00518 2.00537 2.01832 2.02659 2.03038 2.04178 2.04872 2.06229 2.07660 2.07985 2.08401 2.08874 2.09850 2.10191 2.10456 2.12219 2.14575 2.17150 2.18259 2.20577 2.23628 2.26590 2.27459 2.28106 2.28437 2.30553 2.31687 2.32427 2.34709 2.36319 2.36579 2.37674 2.40040 2.40205 2.41090 2.43279 2.44727 2.45807 2.48238 2.48623 2.50927 2.52543 2.54119 2.55761 2.57418 2.57952 2.58693 2.59069 2.60134 2.61630 2.62539 2.63445 2.65675 2.66800 2.67864 2.69711 2.69947 2.70664 2.71924 2.72781 2.76447 2.78256 2.80101 2.80767 2.81616 2.82342 2.83290 2.85165 2.86491 2.90794 2.91442 2.93558 2.96257 2.97756 3.00850 3.04887 3.07000 3.09031 3.16175 3.18402 3.24292 3.27460 3.29089 3.30989 3.32451 3.35399 3.39566 3.39599 3.41543 3.45971 3.48315 3.49034 3.50633 3.53144 3.77464 3.87274 3.88229 3.95496 4.01088 4.03587 4.07515 4.14663 4.15649 4.16441 4.18796 4.22499 4.26426 4.32224 4.37051 4.42636 4.44204 4.48768 4.55407 4.57790 4.75544 4.80817 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 Cl Cl S O O O O O N 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 -0.011710 -0.008831 1.084102 -0.573422 -0.564856 -0.578405 -0.578284 -0.519242 -0.523864 0.027876 0.135016 0.087928 0.050078 -0.118464 -0.106415 -0.190340 -0.084225 -0.084191 0.620541 -0.497129 -0.353239 0.144636 0.115494 0.116938 0.120429 0.304975 0.122921 0.124496 0.137922 0.137280 0.332503 0.181682 0.181905 0.188862 0.342495 0.234537 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O O O O N C C C C C C C C C C C C -0.011710 -0.008831 1.084102 -0.240918 -0.222361 -0.578405 -0.578284 -0.519242 -0.218888 0.172512 0.250509 0.087928 0.287445 0.004457 0.018082 -0.190340 0.053697 0.053089 0.620541 0.055320 -0.118702 0.00000 301.295 -16.179 226.888 -11.976 -21.826 184.117 308.357 -15.644 284.956 -9.128 -41.703 229.567 -4.1677 0.0019 0.0020 0.0027 4.0206 10.5958 16.5417 19.8677 26.3978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5196 19.8525 26.2946 31.7363 41.0992 54.7008 63.9467 82.9702 115.8740 131.2365 144.4816 160.1628 189.3411 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