Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 23-Sep-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 343.09909999999985 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;1;2;9;10;4;5;6;7;8;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.412,-.8353,-.68;-5.9565,1.9116,.2023;5.1749,.2461,-.4119;-.9861,1.2647,1.6908;-1.5492,-2.7112,.146;-3.841,.5988,-1.6412;5.4492,1.5616,-.9731;5.9658,-.2406,.71;-2.9769,-.1886,.3607;5.2339,-.9117,-1.6671;-1.5987,-.2774,-.0832;-.653,.002,1.1048;.8088,.0625,.7237;-1.3695,-1.6326,-.7628;1.7101,-.7733,1.3615;1.217,.9534,-.2548;3.4868,.1754,.0272;3.059,-.7165,1.0107;2.5659,1.0102,-.6056;-3.9912,.2486,-.4716;-5.3375,.2523,.2139;-1.4702,.5038,-.8423;-.8093,-.7512,1.8873;-.3574,-1.6967,-1.1749;-2.076,-1.7715,-1.5887;-3.2015,-.5308,1.2904;1.3887,-1.473,2.1273;.5174,1.6197,-.7501;3.7577,-1.3805,1.5116;2.8762,1.7096,-1.3768;-1.9276,1.2353,1.9321;-1.3877,-3.5321,-.3495;-5.2847,-.0889,1.2508;5.3631,-.5685,-2.6267;5.7143,-1.7992,-1.4749; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 4 4 5 5 6 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 7 8 10 17 12 31 14 32 20 11 20 26 34 35 12 14 22 13 23 15 16 24 25 18 27 19 28 18 19 29 30 21 33 1.771 1.771 1.4563 1.4564 1.7087 1.7457 1.4314 0.9724 1.4218 0.9724 1.2301 1.4506 1.383 1.0158 1.0273 1.0273 1.5439 1.5333 1.0968 1.5119 1.0973 1.3848 1.3848 1.0947 1.0957 1.3949 1.086 1.3949 1.0857 1.3949 1.3948 1.0863 1.0864 1.5108 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 10 12 14 11 11 20 3 3 34 9 9 9 12 12 14 4 4 4 11 11 13 12 12 15 5 5 5 11 11 24 13 13 18 13 13 19 3 3 18 15 15 17 16 16 17 6 6 9 1 1 1 2 2 20 3 3 3 3 3 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 10 17 10 17 17 31 32 20 26 26 34 35 35 12 14 22 14 22 22 11 13 23 13 23 23 15 16 16 11 24 25 24 25 25 18 27 27 19 28 28 18 19 19 17 29 29 17 30 30 9 21 21 2 20 33 20 33 33 119.7655 108.8146 108.4006 108.7051 108.5323 100.9952 107.4727 107.0815 122.1393 118.0018 119.678 117.6569 117.6517 113.8639 109.5969 109.3752 106.2296 114.1693 109.3831 107.773 109.3974 107.0321 106.2863 113.9237 109.7094 110.1787 119.2778 119.2652 121.457 111.6107 108.2438 107.7059 110.9054 110.4722 107.7567 119.2731 121.4015 119.3253 119.2699 121.8179 118.908 119.9873 120.007 120.0057 119.9944 118.7595 121.2449 120.0 118.7472 121.2525 124.9355 122.6519 112.4125 111.1006 108.0676 108.4498 108.1065 108.3975 112.7483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 17 17 7 7 8 8 10 10 31 31 31 32 32 32 20 20 20 26 26 26 11 11 26 26 9 9 9 14 14 14 22 22 22 9 9 9 12 12 12 22 22 22 4 4 11 11 23 23 12 12 16 16 12 12 15 15 13 13 27 27 13 13 28 28 3 3 19 19 3 3 18 18 6 6 6 9 9 9 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 10 10 10 10 10 10 17 17 17 17 17 17 12 12 12 14 14 14 11 11 11 11 11 11 20 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 34 35 34 35 34 35 18 19 18 19 18 19 11 13 23 11 24 25 12 14 22 12 14 22 6 21 6 21 4 13 23 4 13 23 4 13 23 5 24 25 5 24 25 5 24 25 15 16 15 16 15 16 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 30 1 2 33 1 2 33 -5.0527 137.1532 -137.0489 5.157 108.8956 -108.8985 -155.7434 24.2808 -24.1888 155.8354 89.9967 -89.979 55.6765 179.5601 -62.7065 -179.8971 -57.5736 58.6784 148.0228 -86.1105 29.9531 -36.8846 88.9822 -154.9543 -0.008 179.9138 -175.0207 4.9011 -54.8356 -174.5664 61.393 -177.9122 62.357 -61.6837 61.2527 -58.4781 177.4813 -63.4948 175.7232 56.3117 59.702 -61.0801 179.5085 -178.5721 60.6458 -58.7656 114.9721 -64.975 -123.9701 56.0829 -0.1827 179.8703 -179.9395 0.1785 0.0064 -179.8757 179.9395 0.6965 -0.0064 -179.2493 0.0028 -179.5969 179.8873 0.2877 -0.0028 179.7794 179.2624 -0.9555 -179.9876 -0.3981 -0.0118 179.5777 179.9876 0.211 0.0118 -179.7648 60.1565 -60.1798 -179.9921 -119.7673 119.8964 0.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00099 0.00138 0.00193 0.00245 0.00253 0.00452 0.00498 0.00721 0.01140 0.01662 0.01747 0.01905 0.02125 0.02154 0.02194 0.02208 0.02256 0.02304 0.02365 0.02393 0.04053 0.04193 0.04783 0.05524 0.05673 0.05989 0.06168 0.06346 0.07419 0.08141 0.09954 0.10510 0.11395 0.11679 0.13602 0.14367 0.14898 0.15449 0.15700 0.15795 0.15951 0.16043 0.16169 0.16299 0.16539 0.16957 0.17883 0.18123 0.18789 0.19718 0.21652 0.21791 0.22020 0.22266 0.22579 0.23469 0.23499 0.23900 0.24531 0.24700 0.24847 0.25754 0.27196 0.27624 0.28393 0.28622 0.30235 0.30569 0.30936 0.32630 0.33063 0.34080 0.34144 0.34203 0.34516 0.34725 0.35249 0.35285 0.35327 0.35478 0.38700 0.39652 0.42015 0.42534 0.42923 0.43295 0.43793 0.43940 0.45137 0.46949 0.47387 0.47628 0.47703 0.52997 0.53211 0.86151 0.90986 0.93443 -2.75506660e-11 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 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 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 3.40693 3.39456 2.78033 2.78311 3.18257 3.37935 2.68738 1.82901 2.69797 1.82593 2.31021 2.76823 2.56140 1.91491 1.92627 1.92569 2.94635 2.88621 2.06467 2.86393 2.07495 2.64501 2.65074 2.07258 2.07356 2.63576 2.05192 2.62932 2.04825 2.63498 2.64168 2.04773 2.04926 2.92071 2.05462 2.07793 1.83603 1.91125 1.95344 1.88116 1.78123 1.86737 1.89084 2.14640 2.01367 2.09556 1.89939 1.93816 1.92343 1.90459 1.89692 1.86731 1.98306 1.89460 1.91391 1.92074 1.88505 1.92893 1.95330 1.87917 1.89691 2.09858 2.10140 2.08316 1.86823 1.94761 1.94319 1.91796 1.89945 1.88704 2.10693 2.08827 2.08798 2.10435 2.08407 2.09462 2.08393 2.08066 2.11836 2.07543 2.11134 2.09636 2.07810 2.10284 2.10223 2.18777 2.12015 1.97525 1.94018 1.89925 1.86194 1.91595 1.86297 1.98339 0.72029 2.84051 -1.56051 0.55971 2.71556 -1.44741 -2.44189 0.67670 -0.15729 2.96131 1.90218 -1.26241 0.99800 3.13497 -1.07525 2.95221 -1.23195 0.87828 1.99250 -2.11951 -0.05412 -1.39961 0.77157 2.83696 -0.12552 3.02073 -3.00532 0.14093 -0.96495 -3.06109 1.13856 -3.08464 1.10240 -0.98113 1.06433 -1.03181 -3.11535 -1.05905 3.10628 1.04300 1.06492 -1.05294 -3.11622 -3.09477 1.07056 -0.99273 2.54132 -0.61060 -1.62498 1.50628 0.44808 -2.70384 3.12421 -0.01429 -0.00717 3.13753 -3.12747 0.03244 0.00389 -3.11939 0.00271 3.13275 3.14120 -0.01195 0.00373 -3.13196 3.12690 -0.00879 3.12322 -0.00692 0.00514 -3.12500 -3.12647 0.00922 -0.00835 3.12734 1.18952 -0.93736 -3.02197 -1.95652 2.19978 0.11517 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 3.40693 3.39456 2.78033 2.78311 3.18256 3.37935 2.68738 1.82901 2.69797 1.82593 2.31021 2.76824 2.56140 1.91491 1.92627 1.92569 2.94635 2.88621 2.06467 2.86393 2.07495 2.64501 2.65074 2.07258 2.07356 2.63576 2.05192 2.62932 2.04825 2.63498 2.64168 2.04773 2.04926 2.92071 2.05462 2.07793 1.83603 1.91126 1.95344 1.88116 1.78123 1.86737 1.89084 2.14640 2.01367 2.09556 1.89939 1.93816 1.92343 1.90459 1.89692 1.86731 1.98306 1.89459 1.91391 1.92074 1.88505 1.92893 1.95330 1.87917 1.89691 2.09858 2.10140 2.08316 1.86823 1.94761 1.94319 1.91796 1.89945 1.88704 2.10693 2.08827 2.08798 2.10435 2.08407 2.09462 2.08393 2.08066 2.11836 2.07543 2.11134 2.09636 2.07810 2.10284 2.10223 2.18777 2.12015 1.97525 1.94018 1.89925 1.86194 1.91595 1.86297 1.98339 0.72031 2.84052 -1.56049 0.55972 2.71558 -1.44739 -2.44189 0.67669 -0.15729 2.96130 1.90218 -1.26242 0.99801 3.13498 -1.07524 2.95222 -1.23194 0.87830 1.99250 -2.11951 -0.05412 -1.39961 0.77157 2.83696 -0.12552 3.02073 -3.00532 0.14092 -0.96495 -3.06109 1.13856 -3.08464 1.10240 -0.98113 1.06433 -1.03182 -3.11535 -1.05905 3.10627 1.04299 1.06491 -1.05295 -3.11623 -3.09478 1.07055 -0.99273 2.54133 -0.61059 -1.62498 1.50629 0.44809 -2.70383 3.12421 -0.01428 -0.00716 3.13753 -3.12747 0.03244 0.00389 -3.11939 0.00271 3.13274 3.14120 -0.01195 0.00373 -3.13196 3.12689 -0.00880 3.12322 -0.00692 0.00514 -3.12500 -3.12646 0.00923 -0.00835 3.12735 1.18952 -0.93736 -3.02197 -1.95652 2.19978 0.11517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000042 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.549234e-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 1 2 3 3 3 3 4 4 5 5 6 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 7 8 10 17 12 31 14 32 20 11 20 26 34 35 12 14 22 13 23 15 16 24 25 18 27 19 28 18 19 29 30 21 33 1.8029 1.7963 1.4713 1.4728 1.6841 1.7883 1.4221 0.9679 1.4277 0.9662 1.2225 1.4649 1.3554 1.0133 1.0193 1.019 1.5591 1.5273 1.0926 1.5155 1.098 1.3997 1.4027 1.0968 1.0973 1.3948 1.0858 1.3914 1.0839 1.3944 1.3979 1.0836 1.0844 1.5456 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 10 12 14 11 11 20 3 3 34 9 9 9 12 12 14 4 4 4 11 11 13 12 12 15 5 5 5 11 11 24 13 13 18 13 13 19 3 3 18 15 15 17 16 16 17 6 6 9 1 1 1 2 2 20 3 3 3 3 3 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 10 17 10 17 17 31 32 20 26 26 34 35 35 12 14 22 14 22 22 11 13 23 13 23 23 15 16 16 11 24 25 24 25 25 18 27 27 19 28 28 18 19 19 17 29 29 17 30 30 9 21 21 2 20 33 20 33 33 119.0566 105.197 109.5068 111.9236 107.7825 102.057 106.9922 108.3373 122.9794 115.3748 120.0667 108.8272 111.0483 110.2044 109.125 108.6853 106.989 113.6207 108.5523 109.659 110.0506 108.0053 110.5194 111.9156 107.6687 108.6849 120.2398 120.4011 119.3566 107.0417 111.5896 111.3368 109.891 108.8305 108.1194 120.718 119.6493 119.6325 120.5705 119.4085 120.0127 119.4007 119.2129 121.3729 118.9133 120.9707 120.1126 119.0664 120.4837 120.449 125.3501 121.4759 113.1735 111.164 108.819 106.6814 109.7756 106.7403 113.6399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 17 17 7 7 8 8 10 10 31 31 31 32 32 32 20 20 20 26 26 26 11 11 26 26 9 9 9 14 14 14 22 22 22 9 9 9 12 12 12 22 22 22 4 4 11 11 23 23 12 12 16 16 12 12 15 15 13 13 27 27 13 13 28 28 3 3 19 19 3 3 18 18 6 6 6 9 9 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 10 10 10 10 10 10 17 17 17 17 17 17 12 12 12 14 14 14 11 11 11 11 11 11 20 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 34 35 34 35 34 35 18 19 18 19 18 19 11 13 23 11 24 25 12 14 22 12 14 22 6 21 6 21 4 13 23 4 13 23 4 13 23 5 24 25 5 24 25 5 24 25 15 16 15 16 15 16 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 30 1 2 33 1 2 41.2696 162.749 -89.4104 32.069 155.5904 -82.9302 -139.9102 38.772 -9.0119 169.6704 108.9871 -72.3307 57.1814 179.6206 -61.6073 169.149 -70.5857 50.3217 114.1616 -121.4389 -3.101 -80.1918 44.2077 162.5456 -7.1916 173.075 -172.1921 8.0745 -55.2876 -175.3877 65.2346 -176.7368 63.1631 -56.2146 60.9816 -59.1185 -178.4963 -60.6791 177.9767 59.7593 61.0152 -60.329 -178.5465 -177.3173 61.3385 -56.879 145.6069 -34.9849 -93.1048 86.3035 25.673 -154.9188 179.0038 -0.8186 -0.4106 179.7671 -179.1906 1.8588 0.2228 -178.7277 0.1551 179.4931 179.9775 -0.6845 0.2139 -179.4479 179.158 -0.5038 178.9476 -0.3962 0.2947 -179.0491 -179.1337 0.5282 -0.4784 179.1836 68.1544 -53.707 -173.1463 -112.1005 126.0381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.09909999999985 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;1;2;9;10;4;5;6;7;8;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.412,-.8353,-.68;-5.9565,1.9116,.2023;5.1749,.2461,-.4119;-.9861,1.2647,1.6908;-1.5492,-2.7112,.146;-3.841,.5988,-1.6412;5.4492,1.5616,-.9731;5.9658,-.2406,.71;-2.9769,-.1886,.3607;5.2339,-.9117,-1.6671;-1.5987,-.2774,-.0832;-.653,.002,1.1048;.8088,.0625,.7237;-1.3695,-1.6326,-.7628;1.7101,-.7733,1.3615;1.217,.9534,-.2548;3.4868,.1754,.0272;3.059,-.7165,1.0107;2.5659,1.0102,-.6056;-3.9912,.2486,-.4716;-5.3375,.2523,.2139;-1.4702,.5038,-.8423;-.8093,-.7512,1.8873;-.3574,-1.6967,-1.1749;-2.076,-1.7715,-1.5887;-3.2015,-.5308,1.2904;1.3887,-1.473,2.1273;.5174,1.6197,-.7501;3.7577,-1.3805,1.5116;2.8762,1.7096,-1.3768;-1.9276,1.2353,1.9321;-1.3877,-3.5321,-.3495;-5.2847,-.0889,1.2508;5.3631,-.5685,-2.6267;5.7143,-1.7992,-1.4749; 0.000000 2.920855 0.000000 11.640342 11.272054 0.000000 6.282602 5.228670 6.589144 0.000000 5.277130 6.387311 7.366844 4.302472 0.000000 3.096868 3.097947 9.106153 4.438029 4.404830 0.000000 12.104508 11.471445 1.456271 6.971198 8.275676 9.363822 0.000000 12.469792 12.125632 1.456386 7.180307 7.930775 10.119588 2.519450 0.000000 3.647080 3.648828 8.199861 2.800809 2.906533 2.318247 8.708696 8.949670 0.000000 11.687908 11.691481 1.708657 7.395986 7.248171 9.199788 2.577829 2.576171 8.488350 0.000000 4.882139 4.885044 6.801746 2.429079 2.445070 2.867577 7.338034 7.606062 1.450644 7.042407 0.000000 6.087090 5.708607 6.026971 1.431350 3.013955 4.249709 6.632259 6.635001 2.447555 6.570683 1.543942 0.000000 7.410558 7.032803 4.515100 2.366904 3.686097 5.244141 5.163307 5.165918 3.811344 5.123134 2.561772 1.511872 0.000000 5.105815 5.876508 6.817757 3.815953 1.421825 3.443696 7.532716 7.610087 2.435390 6.703905 1.533283 2.583257 3.134970 0.000000 8.374967 8.205437 4.023551 3.395788 3.981951 6.458605 4.988285 4.338111 4.828193 4.648520 3.644343 2.500245 1.384808 3.838617 0.000000 7.847413 7.251634 4.023671 2.955658 4.608882 5.256540 4.335594 4.990749 4.389966 4.648513 3.077740 2.500115 1.384844 3.692620 2.416002 0.000000 9.975364 9.603175 1.745706 4.894995 5.805848 7.527249 2.602530 2.604748 6.482525 2.665483 5.106812 4.281265 2.769394 5.241814 2.415999 2.415947 0.000000 9.621456 9.425479 2.725330 4.555274 5.095296 7.508168 3.852046 2.960809 6.093707 3.455272 4.804539 3.782068 2.398460 4.857587 1.394926 2.789806 1.394909 0.000000 9.165920 8.607934 2.725482 4.237325 5.598908 6.503083 2.958465 3.854170 5.752694 3.455243 4.390297 3.781964 2.398452 4.743045 2.789758 1.394926 1.394770 2.416002 0.000000 2.660553 2.661224 9.166295 3.839148 3.886542 1.230107 9.544455 10.038792 1.382994 9.374326 2.480239 3.699923 4.950088 3.239911 6.075307 5.260142 7.494975 7.268697 6.602541 0.000000 1.771011 1.771037 10.531012 4.705409 4.810214 2.408520 10.930514 11.324913 2.405904 10.800350 3.787806 4.775028 6.170326 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-0.001638251 0.006942374 -0.000557853 -0.001116653 -0.003286034 0.009499953 0.001102059 -0.003072375 0.013115412 0.002198252 0.011305104 -0.008036674 0.007255778 -0.007132517 0.009402607 -0.019753432 0.011837589 -0.005427736 0.003742742 0.001478687 0.000235862 0.003206199 -0.011575201 -0.007620311 -0.009926368 0.006175942 0.010538148 -0.024596650 -0.005224757 0.004590618 0.005852834 -0.011796709 -0.007627052 0.013457558 -0.002542616 -0.001576930 0.014364197 0.005469940 -0.007100045 -0.018966271 0.001209065 0.008885817 0.001726178 -0.007081553 0.006118645 -0.004121280 0.007200388 -0.006213956 0.031081750 -0.006509593 0.001048896 -0.000477459 -0.002148852 0.006657736 0.000914486 -0.002116258 0.001025511 0.002641728 -0.007089320 -0.005076078 0.002446758 0.006795919 -0.003059746 -0.000459797 0.008527827 -0.003253181 -0.001701849 -0.001823972 -0.005422097 -0.001211112 0.001208522 -0.000879083 -0.000291641 -0.001271759 0.001690660 0.001666424 0.002682064 -0.001498669 0.002679892 -0.001188062 0.001895565 0.004848735 0.001473723 -0.001675183 -0.001279364 0.005741778 0.003615136 -0.003142324 0.001441346 -0.003102189 0.000633307 0.001464031 0.013431118 -0.002613431 0.013075169 0.002620114 0.031081750 0.008304152 4 -2231.77735130 PT71317.300S 2021-09-23T00:26:50.000 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 Cl Cl S O O O O O N N 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 0.002427 0.003271 1.191338 -0.570938 -0.575997 -0.526164 -0.550832 -0.550960 -0.547449 -0.740211 0.044494 0.081409 0.117856 0.069104 -0.116944 -0.101743 -0.157262 -0.094072 -0.096940 0.640187 -0.358869 0.142721 0.113044 0.106696 0.108630 0.305357 0.126701 0.128634 0.136182 0.136470 0.326294 0.338230 0.232456 0.318405 0.318474 -0.00000 -19.15358 -19.15201 -19.14134 -14.38643 -14.37055 -10.32541 -10.32245 -10.25420 -10.24369 -10.24115 -10.23395 -10.21724 -10.21646 -10.21621 -10.20804 -10.20647 -9.48196 -9.48154 -8.14892 -7.24633 -7.24592 -7.23601 -7.23561 -7.23556 -7.23512 -6.11383 -6.11321 -6.11186 -1.11860 -1.06337 -1.03523 -1.02977 -1.00792 -0.94733 -0.91535 -0.91108 -0.88038 -0.83593 -0.80715 -0.77379 -0.76668 -0.70869 -0.69610 -0.65882 -0.63114 -0.62098 -0.60940 -0.58790 -0.55120 -0.54620 -0.53215 -0.52405 -0.51850 -0.51048 -0.50143 -0.48739 -0.47432 -0.46874 -0.46636 -0.45617 -0.45052 -0.44416 -0.44171 -0.43788 -0.42773 -0.40597 -0.39391 -0.39088 -0.38208 -0.36476 -0.36215 -0.35880 -0.34496 -0.34371 -0.33594 -0.33234 -0.32283 -0.32232 -0.31842 -0.31291 -0.29968 -0.29741 -0.28435 -0.28115 -0.27727 -0.27104 -0.25789 -0.04478 -0.03383 -0.02165 -0.02112 0.05584 0.06399 0.06812 0.07893 0.08217 0.08578 0.09581 0.10036 0.11033 0.11776 0.13464 0.13593 0.14323 0.14736 0.15050 0.15762 0.16594 0.16789 0.17697 0.18232 0.19302 0.20227 0.21503 0.22311 0.23176 0.24690 0.25882 0.28866 0.29497 0.30734 0.31500 0.33851 0.34385 0.34890 0.35665 0.36935 0.37653 0.41203 0.41783 0.41958 0.41997 0.43549 0.44546 0.46536 0.47757 0.50277 0.50642 0.51067 0.51345 0.52814 0.53214 0.54206 0.54514 0.55103 0.55872 0.56188 0.57207 0.57540 0.58517 0.58879 0.59369 0.60309 0.61367 0.61979 0.62921 0.64300 0.65251 0.66764 0.68200 0.69864 0.71560 0.72173 0.72902 0.74283 0.74891 0.75578 0.76926 0.77421 0.78899 0.79068 0.79721 0.80286 0.81223 0.81673 0.81880 0.81948 0.82901 0.83383 0.83851 0.84335 0.84910 0.85076 0.85932 0.86226 0.86683 0.87229 0.88128 0.88474 0.89699 0.90240 0.91033 0.92409 0.92960 0.94806 0.95252 0.95802 0.97112 0.98176 0.98924 1.00057 1.00945 1.01432 1.03433 1.03654 1.04325 1.04875 1.05632 1.06204 1.07064 1.08155 1.10152 1.11852 1.12530 1.13392 1.14103 1.16382 1.17231 1.17508 1.19528 1.21324 1.23007 1.24116 1.25892 1.27723 1.28988 1.30758 1.31534 1.32997 1.35229 1.36838 1.38197 1.38413 1.38687 1.40424 1.41032 1.42592 1.43575 1.44548 1.46980 1.50095 1.51094 1.51600 1.56300 1.57451 1.59556 1.60280 1.62446 1.63448 1.64259 1.67030 1.69269 1.70494 1.72046 1.74545 1.76456 1.77469 1.78160 1.79354 1.79575 1.79780 1.80865 1.81732 1.82594 1.83735 1.85161 1.85836 1.88253 1.88931 1.90586 1.91333 1.92572 1.92973 1.93213 1.94513 1.95481 1.96634 1.96695 1.97682 1.98621 2.02155 2.02592 2.03593 2.05531 2.06471 2.08031 2.08382 2.08759 2.09807 2.10161 2.11759 2.12169 2.16112 2.17033 2.17171 2.18299 2.20516 2.22808 2.25222 2.26700 2.27579 2.28028 2.28700 2.30500 2.31680 2.32531 2.35465 2.36351 2.37727 2.40101 2.40204 2.41052 2.43208 2.44732 2.45744 2.48141 2.48602 2.50741 2.52621 2.52947 2.54960 2.55986 2.57511 2.57903 2.59181 2.60157 2.60344 2.61818 2.62635 2.63489 2.65552 2.66838 2.67832 2.69758 2.70013 2.70995 2.71859 2.72957 2.76438 2.78528 2.80193 2.82408 2.83230 2.85117 2.86599 2.88904 2.90847 2.91395 2.93611 2.96288 2.97778 3.00861 3.04978 3.06897 3.09054 3.18427 3.22216 3.24297 3.27478 3.29081 3.31001 3.32484 3.35423 3.39221 3.41550 3.45970 3.48332 3.49042 3.50650 3.53172 3.76729 3.80856 3.88762 3.95454 4.01493 4.03536 4.07328 4.11059 4.14764 4.16268 4.17778 4.18903 4.22637 4.26431 4.32235 4.37160 4.43216 4.47887 4.55413 4.57618 4.75461 4.80599 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 Cl Cl S O O O O O N N 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 -0.011747 -0.008849 1.170611 -0.573334 -0.564996 -0.519320 -0.577696 -0.549479 -0.523757 -0.702027 0.027701 0.134207 0.088928 0.050230 -0.119271 -0.107796 -0.186436 -0.083527 -0.078687 0.620546 -0.353289 0.144636 0.115236 0.116981 0.120346 0.304932 0.122730 0.124848 0.139308 0.137018 0.332479 0.342461 0.234508 0.317909 0.314594 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0796 -8.8365 0.3444 9.3641 -183.8181 -134.9980 -137.8020 4.3928 -36.8266 3.9461 -31.6121 17.2081 14.4040 4.3928 -36.8266 3.9461 49.7910 -85.3456 27.3786 29.2495 -124.2587 -33.3961 94.9407 -23.4675 9.9878 4.5653 -16844.2651 -1076.4850 -761.1758 212.4088 -1087.1019 271.8209 5.9760 -103.7474 48.2569 -2820.5666 -2356.4122 -336.9156 157.7740 -36.2482 67.7649 0 -2231.7773513 9.183E-9 6.01E-7 -23.5028163,12.7937658,10.7090505,3.2659457,-27.3796715,2.9338238 C01 [X(C11H14Cl2N2O5S1)] -1.2116037 -3.4765459 0.1354815 -0.000000442 -0.000000406 -0.000001749 0.000000124 -0.000001143 0.000000052 0.000000214 0.000000125 0.000000488 -0.000000339 -0.000000125 0.000000613 -0.000000167 -0.000000443 -0.000001079 0.000000169 0.000000421 0.000000267 0.000000252 0.000000749 0.000001332 -0.000000192 0.000000071 0.000000574 -0.000000134 -0.000000095 -0.000000457 -0.000000070 0.000001150 0.000000811 0.000000703 -0.000000587 -0.000000345 0.000000078 -0.000000927 -0.000000137 -0.000000244 -0.000000266 0.000000410 -0.000000276 0.000000403 -0.000000771 0.000000061 -0.000000419 -0.000000023 0.000000094 0.000000245 0.000000570 -0.000000009 -0.000000483 0.000000076 0.000000050 0.000000014 -0.000000111 0.000000016 0.000000326 0.000001103 -0.000000090 -0.000000357 -0.000000540 0.000000456 0.000001928 0.000001151 0.000000141 0.000000586 0.000000028 -0.000000194 -0.000000667 -0.000000205 0.000000120 0.000000202 -0.000000862 0.000000165 0.000000344 -0.000001147 -0.000000024 -0.000000539 -0.000000591 -0.000000161 -0.000000735 -0.000000504 0.000000036 0.000000224 0.000001060 -0.000000168 -0.000000434 -0.000000196 0.000000007 0.000000401 0.000001001 -0.000000238 -0.000000642 0.000000546 0.000000091 -0.000000348 -0.000001477 -0.000000478 -0.000000695 -0.000000852 0.000000229 0.000001205 0.000000898 0.000000222 0.000000918 0.000000066 343.09909999999985 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;1;2;9;10;4;5;6;7;8;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.2825,-.5984,-1.2301;-6.0147,1.8937,.3616;5.1964,.0762,-.4533;-1.0998,1.5382,1.1968;-1.5595,-2.6277,.9763;-3.5687,1.1142,-1.388;5.7358,1.4435,-.389;5.8399,-.9846,.3401;-2.9988,-.3436,.2851;5.1521,-.3043,-2.0933;-1.5858,-.4942,-.0709;-.7078,.1819,1.0259;.7638,.1615,.6645;-1.2859,-1.979,-.2658;1.5848,-.8809,1.1102;1.314,1.1789,-.1292;3.4596,.0989,-.0281;2.9359,-.9205,.7663;2.661,1.1548,-.477;-3.8685,.3974,-.4441;-5.3317,.2646,.0355;-1.4356,.0379,-1.0133;-.8488,-.38,1.9587;-.2401,-2.1119,-.5686;-1.9255,-2.3672,-1.0684;-3.3453,-1.0004,.9745;1.1647,-1.6688,1.728;.6838,1.9973,-.4575;3.5771,-1.7211,1.1158;3.0868,1.9467,-1.0833;-2.0414,1.5344,1.4208;-1.5431,-3.5827,.8306;-5.4395,-.3095,.9525;6.0041,.0406,-2.5341;5.0655,-1.3099,-2.2335; 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 0 343.09909999999985 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;1;2;9;10;4;5;6;7;8;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.2825,-.5984,-1.2301;-6.0147,1.8937,.3616;5.1964,.0762,-.4533;-1.0998,1.5382,1.1968;-1.5595,-2.6277,.9763;-3.5687,1.1142,-1.388;5.7358,1.4435,-.389;5.8399,-.9846,.3401;-2.9988,-.3436,.2851;5.1521,-.3043,-2.0933;-1.5858,-.4942,-.0709;-.7078,.1819,1.0259;.7638,.1615,.6645;-1.2859,-1.979,-.2658;1.5848,-.8809,1.1102;1.314,1.1789,-.1292;3.4596,.0989,-.0281;2.9359,-.9205,.7663;2.661,1.1548,-.477;-3.8685,.3974,-.4441;-5.3317,.2646,.0355;-1.4356,.0379,-1.0133;-.8488,-.38,1.9587;-.2401,-2.1119,-.5686;-1.9255,-2.3672,-1.0684;-3.3453,-1.0004,.9745;1.1647,-1.6688,1.728;.6838,1.9973,-.4575;3.5771,-1.7211,1.1158;3.0868,1.9467,-1.0833;-2.0414,1.5344,1.4208;-1.5431,-3.5827,.8306;-5.4395,-.3095,.9525;6.0041,.0406,-2.5341;5.0655,-1.3099,-2.2335; 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 1 2 3 3 3 3 4 4 5 5 6 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 7 8 10 17 12 31 14 32 20 11 20 26 34 35 12 14 22 13 23 15 16 24 25 18 27 19 28 18 19 29 30 21 33 1.8029 1.7963 1.4713 1.4728 1.6841 1.7883 1.4221 0.9679 1.4277 0.9662 1.2225 1.4649 1.3554 1.0133 1.0193 1.019 1.5591 1.5273 1.0926 1.5155 1.098 1.3997 1.4027 1.0968 1.0973 1.3948 1.0858 1.3914 1.0839 1.3944 1.3979 1.0836 1.0844 1.5456 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 10 12 14 11 11 20 3 3 34 9 9 9 12 12 14 4 4 4 11 11 13 12 12 15 5 5 5 11 11 24 13 13 18 13 13 19 3 3 18 15 15 17 16 16 17 6 6 9 1 1 1 2 2 20 3 3 3 3 3 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 10 17 10 17 17 31 32 20 26 26 34 35 35 12 14 22 14 22 22 11 13 23 13 23 23 15 16 16 11 24 25 24 25 25 18 27 27 19 28 28 18 19 19 17 29 29 17 30 30 9 21 21 2 20 33 20 33 33 119.0566 105.197 109.5068 111.9236 107.7825 102.057 106.9922 108.3373 122.9794 115.3748 120.0667 108.8272 111.0483 110.2044 109.125 108.6853 106.989 113.6207 108.5523 109.659 110.0506 108.0053 110.5194 111.9156 107.6687 108.6849 120.2398 120.4011 119.3566 107.0417 111.5896 111.3368 109.891 108.8305 108.1194 120.718 119.6493 119.6325 120.5705 119.4085 120.0127 119.4007 119.2129 121.3729 118.9133 120.9707 120.1126 119.0664 120.4837 120.449 125.3501 121.4759 113.1735 111.164 108.819 106.6814 109.7756 106.7403 113.6399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 8 8 17 17 7 7 8 8 10 10 31 31 31 32 32 32 20 20 20 26 26 26 11 11 26 26 9 9 9 14 14 14 22 22 22 9 9 9 12 12 12 22 22 22 4 4 11 11 23 23 12 12 16 16 12 12 15 15 13 13 27 27 13 13 28 28 3 3 19 19 3 3 18 18 6 6 6 9 9 9 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 10 10 10 10 10 10 17 17 17 17 17 17 12 12 12 14 14 14 11 11 11 11 11 11 20 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 34 35 34 35 34 35 18 19 18 19 18 19 11 13 23 11 24 25 12 14 22 12 14 22 6 21 6 21 4 13 23 4 13 23 4 13 23 5 24 25 5 24 25 5 24 25 15 16 15 16 15 16 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 30 1 2 33 1 2 33 41.2696 162.749 -89.4104 32.069 155.5904 -82.9302 -139.9102 38.772 -9.0119 169.6704 108.9871 -72.3307 57.1814 179.6206 -61.6073 169.149 -70.5857 50.3217 114.1616 -121.4389 -3.101 -80.1918 44.2077 162.5456 -7.1916 173.075 -172.1921 8.0745 -55.2876 -175.3877 65.2346 -176.7368 63.1631 -56.2146 60.9816 -59.1185 -178.4963 -60.6791 177.9767 59.7593 61.0152 -60.329 -178.5465 -177.3173 61.3385 -56.879 145.6069 -34.9849 -93.1048 86.3035 25.673 -154.9188 179.0038 -0.8186 -0.4106 179.7671 -179.1906 1.8588 0.2228 -178.7277 0.1551 179.4931 179.9775 -0.6845 0.2139 -179.4479 179.158 -0.5038 178.9476 -0.3962 0.2947 -179.0491 -179.1337 0.5282 -0.4784 179.1836 68.1544 -53.707 -173.1463 -112.1005 126.0381 6.5988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00094 0.00132 0.00193 0.00246 0.00259 0.00425 0.00492 0.00681 0.00714 0.01376 0.01728 0.01749 0.01789 0.01952 0.02130 0.02148 0.02360 0.02544 0.02778 0.02859 0.03920 0.04073 0.04811 0.04950 0.05144 0.05377 0.05500 0.06564 0.06661 0.07365 0.10201 0.10285 0.10538 0.11208 0.11353 0.11569 0.11916 0.12246 0.12556 0.12678 0.12710 0.13610 0.14041 0.15700 0.15797 0.15885 0.16509 0.16926 0.17117 0.17551 0.18047 0.18488 0.18728 0.18872 0.19181 0.19273 0.19404 0.19728 0.21413 0.22333 0.22778 0.23281 0.23950 0.25049 0.25325 0.25892 0.27675 0.28571 0.29418 0.29779 0.30694 0.32324 0.32730 0.33187 0.33586 0.33593 0.35179 0.35582 0.36136 0.36541 0.36825 0.36919 0.38024 0.38955 0.41854 0.42053 0.44652 0.45201 0.46175 0.46876 0.46908 0.48066 0.51041 0.52079 0.52647 0.57290 0.58065 0.83135 Angle between quadratic step and forces= 73.46 degrees. 1 2 0.00001383 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 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 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 3.40693 3.39456 2.78033 2.78311 3.18257 3.37935 2.68738 1.82901 2.69797 1.82593 2.31021 2.76823 2.56140 1.91491 1.92627 1.92569 2.94635 2.88621 2.06467 2.86393 2.07495 2.64501 2.65074 2.07258 2.07356 2.63576 2.05192 2.62932 2.04825 2.63498 2.64168 2.04773 2.04926 2.92071 2.05462 2.07793 1.83603 1.91125 1.95344 1.88116 1.78123 1.86737 1.89084 2.14640 2.01367 2.09556 1.89939 1.93816 1.92343 1.90459 1.89692 1.86731 1.98306 1.89460 1.91391 1.92074 1.88505 1.92893 1.95330 1.87917 1.89691 2.09858 2.10140 2.08316 1.86823 1.94761 1.94319 1.91796 1.89945 1.88704 2.10693 2.08827 2.08798 2.10435 2.08407 2.09462 2.08393 2.08066 2.11836 2.07543 2.11134 2.09636 2.07810 2.10284 2.10223 2.18777 2.12015 1.97525 1.94018 1.89925 1.86194 1.91595 1.86297 1.98339 0.72029 2.84051 -1.56051 0.55971 2.71556 -1.44741 -2.44189 0.67670 -0.15729 2.96131 1.90218 -1.26241 0.99800 3.13497 -1.07525 2.95221 -1.23195 0.87828 1.99250 -2.11951 -0.05412 -1.39961 0.77157 2.83696 -0.12552 3.02073 -3.00532 0.14093 -0.96495 -3.06109 1.13856 -3.08464 1.10240 -0.98113 1.06433 -1.03181 -3.11535 -1.05905 3.10628 1.04300 1.06492 -1.05294 -3.11622 -3.09477 1.07056 -0.99273 2.54132 -0.61060 -1.62498 1.50628 0.44808 -2.70384 3.12421 -0.01429 -0.00717 3.13753 -3.12747 0.03244 0.00389 -3.11939 0.00271 3.13275 3.14120 -0.01195 0.00373 -3.13196 3.12690 -0.00879 3.12322 -0.00692 0.00514 -3.12500 -3.12647 0.00922 -0.00835 3.12734 1.18952 -0.93736 -3.02197 -1.95652 2.19978 0.11517 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -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 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -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 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 3.40694 3.39455 2.78033 2.78311 3.18256 3.37935 2.68738 1.82901 2.69797 1.82593 2.31021 2.76824 2.56140 1.91491 1.92627 1.92569 2.94635 2.88621 2.06467 2.86393 2.07495 2.64501 2.65074 2.07258 2.07356 2.63576 2.05192 2.62932 2.04825 2.63498 2.64168 2.04773 2.04926 2.92071 2.05462 2.07793 1.83604 1.91126 1.95344 1.88116 1.78123 1.86737 1.89084 2.14640 2.01367 2.09556 1.89939 1.93816 1.92343 1.90459 1.89692 1.86731 1.98306 1.89459 1.91391 1.92074 1.88505 1.92893 1.95330 1.87917 1.89691 2.09858 2.10140 2.08316 1.86823 1.94761 1.94319 1.91796 1.89945 1.88704 2.10693 2.08827 2.08798 2.10435 2.08407 2.09462 2.08393 2.08066 2.11836 2.07543 2.11134 2.09636 2.07810 2.10284 2.10223 2.18777 2.12015 1.97525 1.94018 1.89925 1.86193 1.91595 1.86297 1.98339 0.72031 2.84053 -1.56049 0.55973 2.71559 -1.44738 -2.44187 0.67671 -0.15727 2.96132 1.90220 -1.26240 0.99802 3.13499 -1.07524 2.95223 -1.23193 0.87831 1.99249 -2.11951 -0.05413 -1.39961 0.77157 2.83696 -0.12552 3.02073 -3.00532 0.14092 -0.96495 -3.06109 1.13856 -3.08464 1.10240 -0.98113 1.06433 -1.03182 -3.11535 -1.05905 3.10628 1.04299 1.06491 -1.05294 -3.11623 -3.09477 1.07056 -0.99273 2.54132 -0.61060 -1.62498 1.50628 0.44808 -2.70384 3.12421 -0.01428 -0.00716 3.13753 -3.12747 0.03244 0.00389 -3.11939 0.00270 3.13274 3.14120 -0.01195 0.00373 -3.13196 3.12690 -0.00880 3.12321 -0.00693 0.00514 -3.12500 -3.12646 0.00924 -0.00835 3.12735 1.18951 -0.93737 -3.02199 -1.95654 2.19977 0.11515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000056 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.643693e-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 1 2 3 3 3 3 4 4 5 5 6 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 7 8 10 17 12 31 14 32 20 11 20 26 34 35 12 14 22 13 23 15 16 24 25 18 27 19 28 18 19 29 30 21 33 1.8029 1.7963 1.4713 1.4728 1.6841 1.7883 1.4221 0.9679 1.4277 0.9662 1.2225 1.4649 1.3554 1.0133 1.0193 1.019 1.5591 1.5273 1.0926 1.5155 1.098 1.3997 1.4027 1.0968 1.0973 1.3948 1.0858 1.3914 1.0839 1.3944 1.3979 1.0836 1.0844 1.5456 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 10 12 14 11 11 20 3 3 34 9 9 9 12 12 14 4 4 4 11 11 13 12 12 15 5 5 5 11 11 24 13 13 18 13 13 19 3 3 18 15 15 17 16 16 17 6 6 9 1 1 1 2 2 20 3 3 3 3 3 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 10 17 10 17 17 31 32 20 26 26 34 35 35 12 14 22 14 22 22 11 13 23 13 23 23 15 16 16 11 24 25 24 25 25 18 27 27 19 28 28 18 19 19 17 29 29 17 30 30 9 21 21 2 20 33 20 33 33 119.0566 105.197 109.5068 111.9236 107.7825 102.057 106.9922 108.3373 122.9794 115.3748 120.0667 108.8272 111.0483 110.2044 109.125 108.6853 106.989 113.6207 108.5523 109.659 110.0506 108.0053 110.5194 111.9156 107.6687 108.6849 120.2398 120.4011 119.3566 107.0417 111.5896 111.3368 109.891 108.8305 108.1194 120.718 119.6493 119.6325 120.5705 119.4085 120.0127 119.4007 119.2129 121.3729 118.9133 120.9707 120.1126 119.0664 120.4837 120.449 125.3501 121.4759 113.1735 111.164 108.819 106.6814 109.7756 106.7403 113.6399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 17 17 7 7 8 8 10 10 31 31 31 32 32 32 20 20 20 26 26 26 11 11 26 26 9 9 9 14 14 14 22 22 22 9 9 9 12 12 12 22 22 22 4 4 11 11 23 23 12 12 16 16 12 12 15 15 13 13 27 27 13 13 28 28 3 3 19 19 3 3 18 18 6 6 6 9 9 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 10 10 10 10 10 10 17 17 17 17 17 17 12 12 12 14 14 14 11 11 11 11 11 11 20 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 34 35 34 35 34 35 18 19 18 19 18 19 11 13 23 11 24 25 12 14 22 12 14 22 6 21 6 21 4 13 23 4 13 23 4 13 23 5 24 25 5 24 25 5 24 25 15 16 15 16 15 16 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 30 1 2 33 1 2 41.2696 162.749 -89.4104 32.069 155.5904 -82.9302 -139.9102 38.772 -9.0119 169.6704 108.9871 -72.3307 57.1814 179.6206 -61.6073 169.149 -70.5857 50.3217 114.1616 -121.4389 -3.101 -80.1918 44.2077 162.5456 -7.1916 173.075 -172.1921 8.0745 -55.2876 -175.3877 65.2346 -176.7368 63.1631 -56.2146 60.9816 -59.1185 -178.4963 -60.6791 177.9767 59.7593 61.0152 -60.329 -178.5465 -177.3173 61.3385 -56.879 145.6069 -34.9849 -93.1048 86.3035 25.673 -154.9188 179.0038 -0.8186 -0.4106 179.7671 -179.1906 1.8588 0.2228 -178.7277 0.1551 179.4931 179.9775 -0.6845 0.2139 -179.4479 179.158 -0.5038 178.9476 -0.3962 0.2947 -179.0491 -179.1337 0.5282 -0.4784 179.1836 68.1544 -53.707 -173.1463 -112.1005 126.0381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.969107 0.000000 11.524888 11.386663 0.000000 6.108600 4.998054 6.670974 0.000000 5.593901 6.377207 7.416033 4.196907 0.000000 3.212918 3.106670 8.875684 3.599465 4.860875 0.000000 12.219527 11.783095 1.471287 7.017788 8.465304 9.363786 0.000000 12.229737 12.199047 1.472756 7.433532 7.606318 9.793514 2.537411 0.000000 3.625366 3.755930 8.239078 2.824600 2.786777 2.291101 8.941016 8.862063 0.000000 11.470917 11.642836 1.684141 7.301066 7.737398 8.863537 2.510000 2.618684 8.490917 0.000000 4.838708 5.050143 6.816888 2.444107 2.376791 2.872863 7.580399 7.453232 1.464886 7.037472 0.000000 6.064243 5.615579 6.087612 1.422099 2.936208 3.857544 6.716735 6.686074 2.464429 6.656188 1.559142 0.000000 7.336034 7.002920 4.572124 2.377303 3.643463 4.887845 5.241586 5.213943 3.815282 5.203796 2.547864 1.515526 0.000000 5.272763 6.144366 6.802852 3.813677 1.427704 4.004850 7.812376 7.220267 2.431489 6.898729 1.527316 2.583002 3.106195 0.000000 8.212811 8.124704 4.050199 3.614697 3.599462 6.064596 4.988136 4.325465 4.688126 4.829139 3.405468 2.528346 1.399681 3.367450 0.000000 7.878898 7.379817 4.048941 2.777339 4.895807 5.042742 4.437370 5.038325 4.592329 4.559460 3.348327 2.532980 1.402712 4.092678 2.419038 0.000000 9.840646 9.650641 1.788273 4.935520 5.799520 7.230244 2.668282 2.641138 6.481055 2.700453 5.080294 4.299404 2.783974 5.185869 2.402147 2.404161 0.000000 9.437595 9.391334 2.755068 4.745214 4.813327 7.147785 3.842205 2.935762 5.982073 3.669938 4.618318 3.815686 2.428785 4.473169 1.394783 2.799936 1.394373 0.000000 9.144723 8.747381 2.755402 4.134240 5.850793 6.296031 3.089651 3.917956 5.904126 3.308614 4.573741 3.814994 2.426683 5.044074 2.796637 1.391377 1.397918 2.434749 0.000000 2.727059 2.737566 9.070561 3.414606 4.061991 1.222508 9.661268 9.837553 1.355434 9.196922 2.478854 3.492444 4.768958 3.514128 5.812730 5.250500 7.345900 7.035752 6.573297 0.000000 1.802869 1.796325 10.541145 4.569464 4.845549 2.420014 11.138270 11.245370 2.423792 10.712915 3.823459 4.729508 6.128796 4.636098 7.092606 6.710336 8.793076 8.384064 8.058431 1.545573 0.000000 4.893296 5.128594 6.655686 2.692189 3.328519 2.418472 7.334485 7.470596 2.067583 6.684420 1.092574 2.169939 2.769047 2.156198 3.804702 3.105400 4.993668 4.816165 4.279791 2.524308 4.041192 0.000000 6.304080 5.865780 6.524555 2.079107 2.553941 4.564092 7.224527 6.908222 2.724885 7.241223 2.162352 1.098016 2.137445 2.774235 2.625473 3.386258 4.768471 4.004740 4.539441 3.936581 4.920492 3.058067 0.000000 6.264010 7.089084 5.861472 4.144648 2.096082 4.707258 6.955954 6.250053 3.386096 5.888017 2.162274 2.832361 2.774279 1.096762 2.768375 3.665675 4.343657 3.645378 4.369855 4.413245 5.651242 2.499667 3.123653 0.000000 4.705089 6.076298 7.554480 4.589622 2.093411 3.862985 8.583676 8.012292 2.660601 7.443068 2.149086 3.516603 4.077963 1.097280 4.390603 4.893976 6.013556 5.393765 5.812897 3.436268 4.443766 2.455136 3.777812 1.776361 0.000000 3.694448 3.984652 8.726859 3.396483 2.415922 3.178537 9.502569 9.207067 1.013326 9.061026 2.108310 2.890784 4.281478 2.595595 4.933381 5.260826 6.965601 6.285174 6.544232 2.059197 2.535346 2.945586 2.754319 3.641201 2.838524 0.000000 8.084330 8.130360 4.904837 3.961677 2.984299 6.313444 5.921435 4.924570 4.601404 5.688889 3.490165 2.724768 2.154483 3.174343 1.085827 3.403025 3.387451 2.149901 3.882460 5.858358 6.986151 4.145950 2.401787 2.728368 4.225713 4.621097 0.000000 7.474232 6.749216 4.904495 2.475628 5.336575 4.441781 5.082741 6.009445 4.426386 5.285733 3.392382 2.726371 2.153026 4.441588 3.399012 1.083886 3.390159 3.883697 2.149282 4.825271 6.279513 2.939398 3.719999 4.213247 5.121619 5.222156 4.295140 0.000000 10.196744 10.278005 2.883497 5.701062 5.217859 8.085133 4.115771 2.502884 6.769726 3.845305 5.437720 4.689298 3.414975 5.061921 2.162214 3.883439 2.152810 1.083612 3.412752 7.896658 9.191094 5.723061 4.700754 4.190543 5.955336 6.961178 2.489348 4.967162 0.000000 9.709941 9.215657 2.888905 4.784686 6.837775 6.714285 2.784314 4.265912 6.644722 3.217505 5.368066 4.686422 3.411418 5.932935 3.881005 2.154705 2.160234 3.415259 1.084423 7.154358 8.657546 4.909217 5.491422 5.273068 6.613117 7.368305 4.966822 2.483666 4.304489 0.000000 5.437185 4.127769 7.617331 0.967873 4.213366 3.224638 7.985519 8.344318 2.394427 8.214371 2.558866 1.940008 3.213407 3.969794 4.367948 3.713122 5.866865 5.588219 5.085062 2.847616 3.789189 2.920804 2.318715 4.527382 4.629452 2.885256 4.542475 3.341990 6.500617 5.721768 0.000000 5.967753 7.085639 7.775381 5.153045 0.966240 5.575515 8.929336 7.842114 3.592848 8.007693 3.217705 3.861060 4.400975 1.959585 4.142666 5.635291 6.270401 5.210884 6.467425 4.782652 5.457799 4.064517 3.465898 2.412205 2.286853 3.152270 3.435166 6.144516 5.455513 7.461427 5.175078 0.000000 2.357499 2.352448 10.735360 4.723011 4.519806 3.317373 11.391290 11.316188 2.530586 11.020903 3.991571 4.757710 6.227881 4.639446 7.049274 6.999663 8.962261 8.399779 8.354983 2.217790 1.087258 4.474001 4.700269 5.709285 4.546048 2.205392 6.787134 6.693650 9.127869 9.051708 3.894437 5.090301 0.000000 12.372090 12.500820 2.232354 8.162556 8.755062 9.700747 2.577151 3.056015 9.441779 1.019340 7.997495 7.598912 6.140516 7.897312 5.801722 5.392249 3.571860 4.607572 4.080367 10.097665 11.625564 7.593526 8.205115 6.891055 8.415723 10.040165 6.671333 6.037095 4.723930 3.774730 9.088570 9.022696 11.968106 0.000000 11.414471 11.822383 2.259980 7.608494 7.478707 9.007822 3.381233 2.707215 8.503534 1.019029 7.041484 6.795631 5.391464 6.682806 4.845586 4.969499 3.070447 3.699399 3.865424 9.270005 10.757789 6.750545 7.308782 5.618292 7.165897 9.007155 5.571198 5.769849 3.688119 3.980376 8.482432 7.630730 11.023053 1.671817 0.000000 0.6590530 0.0758269 0.0733251 1 -2231.77735130 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= 2.81D-14 1.00D-09 XBig12= 1.95D+02 7.39D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.81D-14 1.00D-09 XBig12= 3.17D+01 1.19D+00. 105 vectors produced by pass 2 Test12= 2.81D-14 1.00D-09 XBig12= 4.09D-01 7.26D-02. 105 vectors produced by pass 3 Test12= 2.81D-14 1.00D-09 XBig12= 2.07D-03 4.59D-03. 105 vectors produced by pass 4 Test12= 2.81D-14 1.00D-09 XBig12= 4.11D-06 2.18D-04. 94 vectors produced by pass 5 Test12= 2.81D-14 1.00D-09 XBig12= 4.90D-09 5.60D-06. 25 vectors produced by pass 6 Test12= 2.81D-14 1.00D-09 XBig12= 4.34D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.81D-14 1.00D-09 XBig12= 4.12D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 647 with 108 vectors. Isotropic polarizability for W= 0.000000 231.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT16050.400S 2021-09-23T00:32:27.000 -19.15358 -19.15200 -19.14134 -14.38643 -14.37054 -10.32541 -10.32245 -10.25420 -10.24369 -10.24115 -10.23395 -10.21724 -10.21646 -10.21621 -10.20804 -10.20647 -9.48196 -9.48154 -8.14892 -7.24633 -7.24592 -7.23601 -7.23561 -7.23556 -7.23512 -6.11383 -6.11321 -6.11186 -1.11860 -1.06337 -1.03523 -1.02977 -1.00792 -0.94733 -0.91535 -0.91108 -0.88038 -0.83593 -0.80715 -0.77379 -0.76668 -0.70869 -0.69610 -0.65882 -0.63114 -0.62098 -0.60940 -0.58790 -0.55120 -0.54620 -0.53215 -0.52405 -0.51850 -0.51048 -0.50143 -0.48739 -0.47432 -0.46874 -0.46636 -0.45617 -0.45052 -0.44416 -0.44171 -0.43788 -0.42773 -0.40597 -0.39391 -0.39088 -0.38208 -0.36476 -0.36215 -0.35880 -0.34496 -0.34371 -0.33594 -0.33234 -0.32283 -0.32232 -0.31842 -0.31291 -0.29968 -0.29741 -0.28435 -0.28115 -0.27727 -0.27104 -0.25789 -0.04478 -0.03383 -0.02165 -0.02112 0.05584 0.06399 0.06812 0.07893 0.08217 0.08578 0.09581 0.10036 0.11033 0.11776 0.13464 0.13593 0.14323 0.14736 0.15050 0.15762 0.16594 0.16789 0.17697 0.18232 0.19302 0.20227 0.21503 0.22311 0.23176 0.24690 0.25882 0.28866 0.29497 0.30734 0.31500 0.33851 0.34385 0.34890 0.35665 0.36935 0.37653 0.41203 0.41783 0.41958 0.41997 0.43549 0.44546 0.46536 0.47757 0.50277 0.50642 0.51067 0.51345 0.52814 0.53214 0.54206 0.54514 0.55103 0.55872 0.56188 0.57207 0.57540 0.58517 0.58879 0.59369 0.60309 0.61367 0.61979 0.62921 0.64300 0.65251 0.66764 0.68200 0.69864 0.71560 0.72173 0.72902 0.74283 0.74891 0.75578 0.76926 0.77421 0.78899 0.79068 0.79721 0.80286 0.81223 0.81673 0.81880 0.81948 0.82901 0.83383 0.83851 0.84335 0.84910 0.85076 0.85932 0.86226 0.86683 0.87229 0.88128 0.88474 0.89699 0.90240 0.91033 0.92409 0.92960 0.94806 0.95252 0.95802 0.97112 0.98176 0.98924 1.00057 1.00945 1.01432 1.03433 1.03654 1.04325 1.04875 1.05632 1.06204 1.07064 1.08155 1.10152 1.11852 1.12530 1.13392 1.14103 1.16382 1.17231 1.17508 1.19528 1.21324 1.23007 1.24116 1.25892 1.27723 1.28988 1.30758 1.31534 1.32997 1.35229 1.36838 1.38197 1.38413 1.38687 1.40424 1.41032 1.42592 1.43575 1.44548 1.46980 1.50095 1.51094 1.51600 1.56300 1.57451 1.59556 1.60280 1.62446 1.63448 1.64259 1.67030 1.69269 1.70494 1.72046 1.74545 1.76456 1.77469 1.78160 1.79354 1.79575 1.79780 1.80865 1.81732 1.82594 1.83735 1.85161 1.85836 1.88253 1.88931 1.90586 1.91333 1.92572 1.92973 1.93213 1.94513 1.95481 1.96634 1.96695 1.97682 1.98621 2.02155 2.02592 2.03593 2.05531 2.06471 2.08031 2.08382 2.08759 2.09807 2.10161 2.11759 2.12169 2.16112 2.17033 2.17171 2.18299 2.20516 2.22808 2.25222 2.26700 2.27579 2.28028 2.28700 2.30500 2.31680 2.32531 2.35465 2.36351 2.37727 2.40101 2.40204 2.41052 2.43208 2.44732 2.45744 2.48141 2.48602 2.50741 2.52621 2.52947 2.54960 2.55986 2.57511 2.57903 2.59181 2.60157 2.60344 2.61818 2.62635 2.63489 2.65552 2.66838 2.67832 2.69758 2.70013 2.70995 2.71859 2.72957 2.76438 2.78528 2.80193 2.82408 2.83230 2.85117 2.86599 2.88904 2.90847 2.91395 2.93611 2.96288 2.97778 3.00861 3.04978 3.06897 3.09054 3.18427 3.22216 3.24297 3.27478 3.29081 3.31001 3.32484 3.35423 3.39221 3.41550 3.45970 3.48332 3.49042 3.50650 3.53172 3.76729 3.80856 3.88762 3.95454 4.01493 4.03536 4.07328 4.11059 4.14764 4.16268 4.17778 4.18902 4.22637 4.26431 4.32235 4.37160 4.43216 4.47887 4.55413 4.57618 4.75461 4.80599 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 Cl Cl S O O O O O N N 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 -0.011746 -0.008849 1.170611 -0.573333 -0.564996 -0.519321 -0.577693 -0.549480 -0.523757 -0.702026 0.027700 0.134206 0.088929 0.050231 -0.119270 -0.107796 -0.186438 -0.083528 -0.078686 0.620547 -0.353289 0.144637 0.115236 0.116981 0.120346 0.304932 0.122730 0.124848 0.139308 0.137018 0.332479 0.342461 0.234509 0.317909 0.314594 -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 N C C C C C C C C C C C -0.011746 -0.008849 1.170611 -0.240855 -0.222535 -0.519321 -0.577693 -0.549480 -0.218825 -0.069523 0.172337 0.249442 0.088929 0.287558 0.003460 0.017052 -0.186438 0.055780 0.058332 0.620547 -0.118781 0.00000 293.759 -13.982 220.686 -12.950 -22.449 179.290 300.582 -13.647 279.044 -10.384 -40.445 225.212 -0.0014 0.0014 0.0016 1.0195 2.3919 8.1467 14.3339 19.0322 24.2690 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 14.3210 18.9830 23.1239 28.3784 36.5601 48.4885 64.2107 83.7636 117.7337 131.2840 144.5190 151.8531 174.6424 202.2694 224.4109 236.9394 246.3675 252.0801 271.6340 283.1723 311.4738 332.6038 336.0824 359.4442 376.6788 415.5682 422.0845 433.8847 454.5489 495.8938 511.4724 554.9576 564.7881 582.5597 637.4640 642.4151 663.6517 677.9225 701.7722 716.5062 739.0148 760.5142 802.1553 833.7462 852.5709 859.3933 882.8395 911.3137 936.8365 980.8850 983.8578 991.2332 1030.2700 1070.9570 1080.8865 1081.9924 1101.9304 1105.2122 1135.3617 1140.9581 1141.4360 1190.0289 1199.9212 1205.2488 1208.2035 1246.7966 1251.2637 1270.7718 1291.4628 1304.6299 1329.1570 1334.7998 1358.9707 1361.4542 1385.5443 1427.9802 1453.6932 1459.7429 1528.4021 1533.2533 1542.8337 1586.5179 1627.3588 1651.7536 1777.5253 3032.4742 3035.7135 3074.8788 3120.8041 3174.5648 3199.8328 3215.3820 3228.7857 3231.8543 3490.2367 3598.7993 3599.5540 3798.4769 3825.2553 12.9568 8.9981 7.7942 11.6255 5.3855 5.2088 7.6608 5.6179 7.1868 6.8295 6.7088 2.1759 3.5187 4.5681 6.2481 3.9074 2.3396 1.8054 4.1413 7.9684 4.8068 1.9220 4.4422 2.3197 3.3308 3.0206 5.2148 4.8645 4.5835 7.0292 4.4755 5.5045 3.1816 1.6057 4.2190 6.9639 3.9656 3.4023 4.1573 6.1793 4.3062 5.7648 7.4702 2.3856 1.8048 1.3530 2.1026 2.8241 2.5258 1.4751 2.7101 1.3502 3.6578 3.5620 3.8824 5.8341 1.7634 3.2593 1.8085 3.1496 1.7785 1.6295 1.3168 1.2794 1.3782 1.1095 1.3358 1.1051 10.2817 1.2689 1.3590 1.3415 3.2540 2.1087 1.2911 2.0579 1.6404 1.6659 1.0912 2.2719 1.8947 1.1007 6.6017 5.7276 10.2100 1.0577 1.0835 1.1081 1.0856 1.0890 1.0904 1.0885 1.0945 1.0932 1.0473 1.0781 1.0975 1.0656 1.0669 0.0016 0.0019 0.0025 0.0055 0.0042 0.0072 0.0186 0.0232 0.0587 0.0694 0.0826 0.0296 0.0632 0.1101 0.1854 0.1292 0.0837 0.0676 0.1800 0.3765 0.2748 0.1253 0.2956 0.1766 0.2784 0.3073 0.5474 0.5396 0.5580 1.0184 0.6898 0.9988 0.5980 0.3211 1.0101 1.6933 1.0291 0.9213 1.2063 1.8691 1.3856 1.9645 2.8320 0.9770 0.7729 0.5887 0.9655 1.3819 1.3061 0.8362 1.5456 0.7816 2.2875 2.4070 2.6725 4.0241 1.2615 2.3456 1.3735 2.4157 1.3652 1.3597 1.1171 1.0950 1.1853 1.0162 1.2322 1.0515 10.1037 1.2725 1.4145 1.4083 3.5407 2.3028 1.4603 2.4724 2.0424 2.0914 1.5019 3.1468 2.6572 1.6323 10.3009 9.2069 19.0066 5.7309 5.8833 6.1730 6.2293 6.4664 6.5777 6.6305 6.7226 6.7273 7.5168 8.2268 8.3785 9.0590 9.1979 1.3845 1.2347 5.9200 0.2333 2.2636 1.9469 1.2780 0.6628 7.3275 2.7193 5.0736 45.3264 25.5423 2.7663 12.6180 32.5733 87.7366 65.3047 15.4591 9.6543 33.2328 132.6012 1.0709 92.2959 43.5934 5.0218 7.4295 21.9109 16.2885 32.3466 16.1173 141.7838 21.6102 283.3072 39.4114 4.0942 74.7847 307.3348 82.8158 25.1760 9.5293 37.7218 79.5847 43.0213 21.1791 17.2135 214.4144 0.6057 12.7891 2.9541 6.7080 0.2210 16.6028 8.6393 98.8822 95.2675 10.7407 137.0848 12.7574 311.1639 30.5979 57.6412 55.4697 66.3002 77.1620 42.8969 14.5741 53.6672 311.8522 43.6246 8.8670 0.9442 22.0995 63.0122 5.6323 55.7326 2.7550 26.7449 15.4723 21.5661 418.9276 53.4730 1.8522 19.0260 405.6437 63.6343 34.2979 68.2834 9.2628 3.7749 5.7618 0.2517 3.5118 1.1969 62.0770 102.3233 63.2418 61.0640 71.9984 -0.16 0.27 -0.15 0.23 -0.02 0.23 -0.01 0.06 0.02 -0.06 -0.03 -0.14 0.01 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