Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 42 42 (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 355.21870319999977 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;5;6;7;8;9;10;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1878,2.1002,.9082;6.5187,.645,.0034;8.2681,-1.3354,1.0378;4.9366,2.0582,.8054;4.3639,.0472,-.3019;-3.3526,-.6121,.8599;-6.1076,-.6679,.9443;-7.3678,-.447,.5446;-6.2708,.4419,-1.0228;-7.5123,.2079,-.6157;6.5455,-.7011,-.4913;5.1405,-.9417,-1.0003;2.9399,.0412,-.2877;6.9401,-1.6347,.6447;5.2121,1.0127,.2341;2.2374,1.09,.3135;2.2343,-1.0132,-.8756;.1438,.0302,-.2615;.8426,1.0846,.3266;.8396,-1.0186,-.8624;-1.3035,.0202,-.2506;-2.029,.6017,-1.2823;-2.0032,-.5685,.7883;-3.4187,.5769,-1.2442;-4.0269,-.0367,-.161;-5.4578,-.0933,-.0697;-8.5008,-.8876,1.3162;7.2785,-.757,-1.3035;5.0729,-.7294,-2.0734;4.8074,-1.9646,-.8024;6.8941,-2.6844,.3387;6.3003,-1.4948,1.5217;2.7156,1.9364,.7879;2.7318,-1.846,-1.3622;.3099,-1.8472,-1.327;8.8463,-1.4976,.273;-1.5283,1.0775,-2.1218;-1.494,-1.0394,1.6242;-3.9818,1.0322,-2.0523;-8.8654,-1.8211,.8814;-8.1914,-1.0464,2.3522;-9.2754,-.1179,1.2759; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 21 21 22 22 23 24 24 25 27 27 27 19 11 15 14 36 15 12 13 15 23 25 8 26 10 27 10 26 12 14 28 29 30 16 17 31 32 19 33 20 34 19 20 21 35 22 23 24 37 38 25 39 26 40 41 42 1.3411 1.4344 1.3768 1.4169 0.9724 1.2228 1.4383 1.4241 1.3925 1.352 1.352 1.3404 1.3344 1.3402 1.4399 1.3273 1.3623 1.5136 1.5224 1.0955 1.096 1.0938 1.3982 1.3983 1.0944 1.0946 1.3949 1.0817 1.3948 1.0853 1.395 1.3947 1.4474 1.0877 1.3888 1.384 1.3904 1.0871 1.0862 1.3855 1.0851 1.4349 1.0924 1.0928 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 11 14 12 12 13 23 8 7 7 10 10 8 2 2 2 12 12 14 5 5 5 11 11 29 5 5 16 3 3 3 11 11 31 2 2 4 13 13 19 13 13 20 19 19 20 1 1 16 17 17 18 18 18 22 21 21 24 6 6 21 22 22 25 6 6 24 7 7 9 8 8 8 40 40 41 2 3 5 5 5 6 7 8 8 8 9 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 15 36 13 15 15 25 26 10 27 27 26 9 12 14 28 14 28 28 11 29 30 29 30 30 16 17 17 11 31 32 31 32 32 4 5 5 19 33 33 20 34 34 20 21 21 16 18 18 18 35 35 22 23 23 24 37 37 21 38 38 25 39 39 24 26 26 9 25 25 40 41 42 41 42 42 109.0353 107.6895 122.8093 109.5565 127.4586 116.363 99.2223 116.1088 121.9768 121.9144 105.9238 104.5272 104.3481 108.8435 108.4268 113.2061 111.3256 110.3956 103.2155 107.9954 112.9968 110.8378 111.7457 109.8471 120.2341 120.2362 119.5297 108.6871 108.6376 107.371 111.6334 111.5911 108.7881 121.3604 109.1715 129.4512 120.2348 123.6 116.1652 120.2335 122.3996 117.3648 120.0079 120.1963 119.7958 119.3001 120.7076 119.9923 120.0018 119.0707 120.9274 120.9214 120.9392 118.1394 119.6219 121.0841 119.294 123.9218 114.4038 121.6744 117.9076 119.3917 122.7007 124.0463 115.6263 120.3274 114.2179 123.431 122.3511 108.1086 109.2511 108.8135 110.343 110.5265 109.7559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 15 15 15 11 11 36 36 36 13 13 13 15 15 15 12 12 15 15 12 12 13 13 25 25 23 23 26 26 8 8 7 27 7 7 7 10 10 10 26 10 10 2 2 2 14 14 14 28 28 28 2 2 2 12 12 12 28 28 28 5 5 17 17 5 5 16 16 13 13 33 33 13 13 34 34 20 20 21 21 19 19 21 21 19 19 20 20 18 18 23 23 18 18 22 22 21 21 37 37 22 22 39 39 6 6 24 24 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 11 11 11 15 15 14 14 14 12 12 12 12 12 12 13 13 13 13 15 15 15 15 23 23 25 25 8 8 26 26 10 10 27 27 27 27 27 27 10 26 26 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 14 28 4 5 11 31 32 11 29 30 11 29 30 16 17 16 17 2 4 2 4 21 38 24 26 10 27 9 25 9 9 40 41 42 40 41 42 8 7 25 5 29 30 5 29 30 5 29 30 3 31 32 3 31 32 3 31 32 19 33 19 33 20 34 20 34 1 18 1 18 18 35 18 35 1 16 1 16 17 35 17 35 22 23 22 23 24 37 24 37 6 38 6 38 25 39 25 39 6 26 6 26 7 9 7 9 19.5691 -101.5658 138.3123 171.3134 -10.0493 -61.7026 59.9519 177.4449 -168.445 74.1371 -47.5752 16.0443 -101.3736 136.914 -174.6227 5.3389 0.0458 -179.9926 -4.5072 173.9858 -179.7533 -1.2603 -0.0028 179.9834 -0.0005 179.9353 -0.028 179.959 0.0147 -179.9916 0.0308 -179.9562 -99.0658 21.0418 140.8582 80.9204 -158.972 -39.1555 -0.0184 0.0023 -179.9916 -21.1822 94.218 -142.8991 97.0077 -147.5921 -24.7092 -137.9331 -22.5329 100.35 -64.9291 175.2643 53.2877 179.5265 59.7199 -62.2567 53.9669 -65.8397 172.1837 179.9554 -0.118 -0.0065 179.9201 -179.9596 -0.5019 0.0023 179.46 -179.9883 0.0016 0.0797 -179.9304 0.0068 179.8788 -179.4775 0.3945 179.9974 0.0076 -0.002 -179.9917 -0.0118 -179.8814 179.9876 0.118 89.9944 -89.9783 -90.0049 90.0223 -179.9823 0.014 -0.0088 179.9875 179.981 -0.0042 0.0075 -179.9777 0.0058 -179.9903 -179.9905 0.0133 -0.0011 -179.9341 179.9949 0.0619 0.0654 -179.9413 -179.9962 -0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 42 1.00e+00 60 F Berny optimization. local minimum Step number 53 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00106 0.00261 0.00311 0.00409 0.00420 0.00552 0.00777 0.01541 0.01616 0.01946 0.02026 0.02051 0.02077 0.02123 0.02134 0.02137 0.02159 0.02164 0.02194 0.02211 0.02233 0.02248 0.02282 0.02365 0.02473 0.02816 0.03506 0.04021 0.04414 0.04621 0.05061 0.05507 0.05644 0.05846 0.06079 0.06613 0.07889 0.08018 0.08083 0.08351 0.09575 0.11353 0.13852 0.14751 0.15377 0.15776 0.15998 0.16017 0.16038 0.16079 0.16178 0.16201 0.16477 0.17587 0.20365 0.21644 0.22337 0.22428 0.23110 0.23448 0.24146 0.24420 0.24767 0.24774 0.25013 0.25064 0.25123 0.25201 0.25349 0.25906 0.29671 0.30366 0.30654 0.33963 0.34101 0.34196 0.34219 0.34342 0.34365 0.34510 0.34622 0.34950 0.35076 0.35225 0.35296 0.35378 0.35406 0.35506 0.35717 0.37468 0.37741 0.39550 0.39829 0.40561 0.40908 0.41766 0.42228 0.43749 0.43971 0.44193 0.45448 0.45966 0.46218 0.46553 0.46943 0.47282 0.47694 0.48241 0.50228 0.52760 0.52965 0.53601 0.54182 0.54556 0.56012 0.58222 0.61990 0.66734 0.94930 -8.37625841e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.56292 2.74053 2.56314 2.67785 1.82798 2.29560 2.76471 2.65844 2.61532 2.51869 2.54147 2.50639 2.52756 2.51131 2.75242 2.47949 2.56973 2.90693 2.87680 2.07001 2.06315 2.07351 2.65479 2.65692 2.07841 2.06881 2.61453 2.03991 2.62741 2.04505 2.64934 2.65530 2.79399 2.04995 2.65388 2.66100 2.62500 2.04661 2.05574 2.64591 2.04773 2.77969 2.06116 2.06111 2.05639 1.93300 1.88573 2.13826 1.93641 2.19959 2.05614 1.77602 1.98910 2.15156 2.14252 1.85845 1.85185 1.82302 1.91751 1.86667 1.98659 1.93896 1.92479 1.78121 1.94454 1.93367 1.95048 1.95555 1.89727 2.12657 2.08546 2.07096 1.97116 1.95678 1.86339 1.88917 1.89906 1.88153 2.12987 1.90958 2.24374 2.07729 2.11750 2.08828 2.10058 2.10985 2.07275 2.01060 2.14804 2.12446 2.03718 2.07678 2.16917 2.13776 2.06779 2.07740 2.15085 2.10061 2.03167 2.08893 2.10096 2.09325 2.17595 2.02008 2.08702 2.07537 2.11231 2.09549 2.13818 2.04547 2.09953 1.94935 2.17791 2.15593 1.90956 1.90931 1.87513 1.91858 1.92535 1.92533 -0.22671 -2.36393 1.83009 -3.05305 0.09088 -1.26219 0.87772 2.93452 3.05243 0.96857 -1.14601 -0.22446 -2.30832 1.86028 -3.08680 0.03362 0.21119 -2.95157 0.09611 -3.04295 3.09659 -0.04247 -0.00789 3.11631 -0.00542 3.13970 0.00007 -3.14061 -0.00004 3.14121 -0.00008 3.14061 -1.05406 1.04860 3.13878 2.08852 -2.09201 -0.00183 0.00004 0.00000 -3.14126 0.26148 2.34115 -1.80778 2.35287 -1.85066 0.28360 -1.74512 0.33454 2.46880 -1.09973 3.00625 0.96606 -3.13684 0.96914 -1.07105 0.95363 -1.22358 3.01941 3.12692 -0.03060 0.00633 3.13199 -3.12653 0.00920 -0.00543 3.13030 3.12725 -0.00265 0.00131 -3.12859 0.00067 3.11831 -3.13518 -0.01753 -3.13166 -0.00201 -0.00445 3.12521 0.00300 -3.11452 -3.12443 0.04124 0.64939 -2.50399 -2.50750 0.62230 3.11771 -0.01404 -0.01253 3.13891 -3.11378 0.04583 0.01680 -3.10678 0.00083 -3.13396 3.13263 -0.00216 0.00881 -3.13642 -3.13952 -0.00156 0.00813 -3.13385 -3.13002 0.01119 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -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 -0.00002 -0.00002 -0.00002 -0.00002 2.56292 2.74053 2.56314 2.67785 1.82798 2.29560 2.76471 2.65844 2.61532 2.51869 2.54147 2.50639 2.52756 2.51131 2.75242 2.47949 2.56973 2.90693 2.87680 2.07001 2.06315 2.07351 2.65479 2.65692 2.07841 2.06881 2.61453 2.03991 2.62741 2.04505 2.64934 2.65530 2.79399 2.04995 2.65389 2.66100 2.62500 2.04661 2.05574 2.64591 2.04773 2.77969 2.06116 2.06111 2.05639 1.93300 1.88573 2.13826 1.93641 2.19959 2.05614 1.77602 1.98910 2.15156 2.14252 1.85845 1.85185 1.82302 1.91751 1.86667 1.98659 1.93896 1.92479 1.78121 1.94454 1.93367 1.95048 1.95555 1.89727 2.12657 2.08546 2.07096 1.97116 1.95678 1.86339 1.88917 1.89906 1.88153 2.12987 1.90958 2.24374 2.07729 2.11750 2.08828 2.10058 2.10985 2.07275 2.01060 2.14804 2.12446 2.03718 2.07678 2.16917 2.13776 2.06779 2.07740 2.15085 2.10061 2.03167 2.08893 2.10096 2.09325 2.17595 2.02008 2.08702 2.07537 2.11231 2.09549 2.13818 2.04547 2.09953 1.94935 2.17791 2.15593 1.90956 1.90931 1.87513 1.91858 1.92535 1.92533 -0.22671 -2.36393 1.83010 -3.05305 0.09088 -1.26219 0.87771 2.93452 3.05243 0.96858 -1.14600 -0.22446 -2.30832 1.86029 -3.08681 0.03361 0.21118 -2.95158 0.09611 -3.04295 3.09658 -0.04248 -0.00789 3.11631 -0.00541 3.13971 0.00007 -3.14061 -0.00004 3.14121 -0.00008 3.14061 -1.05406 1.04860 3.13877 2.08852 -2.09201 -0.00183 0.00004 0.00000 -3.14125 0.26148 2.34114 -1.80779 2.35286 -1.85066 0.28359 -1.74513 0.33454 2.46879 -1.09973 3.00625 0.96606 -3.13684 0.96914 -1.07105 0.95363 -1.22358 3.01941 3.12692 -0.03060 0.00633 3.13199 -3.12653 0.00919 -0.00543 3.13030 3.12725 -0.00265 0.00131 -3.12859 0.00067 3.11831 -3.13518 -0.01753 -3.13166 -0.00201 -0.00445 3.12521 0.00300 -3.11452 -3.12443 0.04124 0.64939 -2.50400 -2.50750 0.62230 3.11771 -0.01404 -0.01253 3.13891 -3.11378 0.04583 0.01680 -3.10678 0.00083 -3.13396 3.13263 -0.00216 0.00881 -3.13642 -3.13952 -0.00156 0.00811 -3.13386 -3.13003 0.01118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000067 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.268466e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 21 21 22 22 23 24 24 25 27 27 27 19 11 15 14 36 15 12 13 15 23 25 8 26 10 27 10 26 12 14 28 29 30 16 17 31 32 19 33 20 34 19 20 21 35 22 23 24 37 38 25 39 26 40 41 42 1.3562 1.4502 1.3564 1.4171 0.9673 1.2148 1.463 1.4068 1.384 1.3328 1.3449 1.3263 1.3375 1.3289 1.4565 1.3121 1.3598 1.5383 1.5223 1.0954 1.0918 1.0973 1.4049 1.406 1.0998 1.0948 1.3835 1.0795 1.3904 1.0822 1.402 1.4051 1.4785 1.0848 1.4044 1.4081 1.3891 1.083 1.0878 1.4002 1.0836 1.471 1.0907 1.0907 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 11 14 12 12 13 23 8 7 7 10 10 8 2 2 2 12 12 14 5 5 5 11 11 29 5 5 16 3 3 3 11 11 31 2 2 4 13 13 19 13 13 20 19 19 20 1 1 16 17 17 18 18 18 22 21 21 24 6 6 21 22 22 25 6 6 24 7 7 9 8 8 8 40 40 41 2 3 5 5 5 6 7 8 8 8 9 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 15 36 13 15 15 25 26 10 27 27 26 9 12 14 28 14 28 28 11 29 30 29 30 30 16 17 17 11 31 32 31 32 32 4 5 5 19 33 33 20 34 34 20 21 21 16 18 18 18 35 35 22 23 23 24 37 37 21 38 38 25 39 39 24 26 26 9 25 25 40 41 42 41 42 42 110.7527 108.0442 122.513 110.9481 126.0273 117.8082 101.7585 113.9671 123.2755 122.7574 106.4816 106.1034 104.4515 109.8653 106.9525 113.8232 111.094 110.2823 102.056 111.4137 110.7912 111.7543 112.0446 108.7053 121.8435 119.4882 118.6575 112.9393 112.1154 106.7646 108.2414 108.8084 107.8035 122.0324 109.4108 128.5566 119.0202 121.3241 119.6495 120.3541 120.8854 118.7596 115.1987 123.0733 121.7227 116.7217 118.991 124.284 122.4844 118.4756 119.0261 123.2349 120.356 116.4059 119.687 120.376 119.9346 124.6728 115.7423 119.5775 118.9101 121.0262 120.0625 122.5089 117.1966 120.2942 111.6894 124.7851 123.5255 109.4098 109.3951 107.437 109.9265 110.3145 110.3131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 15 15 15 11 11 36 36 36 13 13 13 15 15 15 12 12 15 15 12 12 13 13 25 25 23 23 26 26 8 8 7 27 7 7 7 10 10 10 26 10 10 2 2 2 14 14 14 28 28 28 2 2 2 12 12 12 28 28 28 5 5 17 17 5 5 16 16 13 13 33 33 13 13 34 34 20 20 21 21 19 19 21 21 19 19 20 20 18 18 23 23 18 18 22 22 21 21 37 37 22 22 39 39 6 6 24 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 11 11 11 15 15 14 14 14 12 12 12 12 12 12 13 13 13 13 15 15 15 15 23 23 25 25 8 8 26 26 10 10 27 27 27 27 27 27 10 26 26 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 12 14 28 4 5 11 31 32 11 29 30 11 29 30 16 17 16 17 2 4 2 4 21 38 24 26 10 27 9 25 9 9 40 41 42 40 41 42 8 7 25 5 29 30 5 29 30 5 29 30 3 31 32 3 31 32 3 31 32 19 33 19 33 20 34 20 34 1 18 1 18 18 35 18 35 1 16 1 16 17 35 17 35 22 23 22 23 24 37 24 37 6 38 6 38 25 39 25 39 6 26 6 26 7 9 7 -12.9896 -135.4434 104.8566 -174.9269 5.207 -72.3181 50.2894 168.1357 174.8914 55.4951 -65.6615 -12.8608 -132.2571 106.5863 -176.8607 1.9264 12.1005 -169.1123 5.5067 -174.3482 177.4213 -2.4336 -0.4523 178.5512 -0.3103 179.8918 0.0043 -179.9439 -0.0025 179.9779 -0.0045 179.944 -60.3932 60.0803 179.8386 119.6631 -119.8634 -0.1051 0.0025 0.0 -179.9807 14.982 134.1379 -103.5783 134.8092 -106.0349 16.249 -99.9881 19.1678 141.4517 -63.0098 172.2455 55.3512 -179.7276 55.5277 -61.3666 54.6387 -70.106 172.9997 179.1594 -1.7531 0.3625 179.45 -179.1368 0.5269 -0.311 179.3527 179.1781 -0.152 0.075 -179.2551 0.0382 178.6661 -179.6326 -1.0047 -179.4309 -0.115 -0.2548 179.0611 0.1717 -178.449 -179.0167 2.3627 37.2073 -143.4682 -143.6691 35.6554 178.6315 -0.8047 -0.7177 179.8461 -178.4065 2.6256 0.9626 -178.0053 0.0477 -179.5625 179.4864 -0.1238 0.5047 -179.7034 -179.8812 -0.0893 0.4658 -179.5561 -179.3369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.21870319999977 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1.30160 1.31293 1.31596 1.33044 1.34716 1.34953 1.35819 1.36403 1.36795 1.37600 1.37846 1.39832 1.40829 1.41650 1.42295 1.43919 1.44706 1.45296 1.46696 1.47661 1.48247 1.50318 1.51394 1.52724 1.54444 1.55928 1.56610 1.58218 1.61268 1.63571 1.64429 1.66694 1.67882 1.68530 1.69965 1.70589 1.72027 1.72264 1.73108 1.73475 1.74211 1.74399 1.76911 1.77857 1.78508 1.78897 1.79286 1.81158 1.81261 1.81684 1.82659 1.83337 1.83717 1.84642 1.84817 1.85090 1.85864 1.87431 1.88151 1.89380 1.89912 1.90334 1.92069 1.92467 1.94024 1.95578 1.96141 1.96332 1.98327 1.98759 1.99545 1.99695 2.00813 2.00832 2.01560 2.02135 2.03100 2.03660 2.04263 2.07107 2.08072 2.08089 2.09458 2.09741 2.12744 2.13577 2.14526 2.14728 2.15071 2.16782 2.16955 2.17622 2.18981 2.20436 2.21205 2.21906 2.24170 2.25195 2.26059 2.26679 2.28249 2.29027 2.30131 2.31566 2.32155 2.32643 2.33196 2.33891 2.35009 2.36050 2.37176 2.38628 2.40118 2.41098 2.41133 2.42108 2.42507 2.44343 2.45452 2.46239 2.48444 2.48709 2.48978 2.50534 2.52084 2.52885 2.53709 2.54368 2.55117 2.55475 2.55974 2.57004 2.57870 2.58462 2.60751 2.61054 2.61459 2.63025 2.64245 2.65080 2.65394 2.65866 2.66789 2.67835 2.68659 2.69517 2.70233 2.71495 2.71640 2.73551 2.75207 2.76396 2.76647 2.78777 2.79598 2.80805 2.81724 2.84256 2.84855 2.85497 2.85537 2.86027 2.86630 2.88163 2.90475 2.93625 2.95684 2.99015 3.00773 3.01476 3.03514 3.04610 3.07444 3.07978 3.11112 3.14923 3.15386 3.18716 3.20024 3.21135 3.24137 3.25008 3.26048 3.30852 3.31812 3.33533 3.34954 3.39591 3.41620 3.42799 3.42982 3.44404 3.45200 3.47656 3.52588 3.58957 3.71766 3.78001 3.79335 3.91883 3.99843 4.02637 4.08066 4.08335 4.11477 4.12581 4.13588 4.16694 4.20329 4.22081 4.29533 4.32092 4.37372 4.40620 4.40787 4.42725 4.48809 4.52024 4.56646 4.58509 4.70366 4.76421 4.84586 5.49777 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.299950 -0.498725 -0.562416 -0.536264 -0.611813 -0.539264 -0.364026 -0.045513 -0.405804 -0.064187 0.115751 -0.053485 0.331266 0.046071 0.803788 -0.166303 -0.139923 0.002184 0.303614 -0.144061 0.055463 -0.084590 0.070271 -0.108876 0.269752 0.486471 -0.176271 0.144449 0.162673 0.152798 0.121355 0.128722 0.140707 0.123908 0.122447 0.333414 0.125758 0.117829 0.127904 0.172818 0.172816 0.169242 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5430 -9.2006 -2.5722 9.6772 -125.9790 -151.7053 -149.5033 -25.2091 -32.6919 1.5739 16.4169 -9.3095 -7.1074 -25.2091 -32.6919 1.5739 -385.4486 -39.9546 22.1386 8.9571 -419.4734 -62.2038 14.3165 -0.9548 -5.9463 13.5648 -20505.6443 -1372.7564 -338.3565 199.2922 -2485.5666 11.1209 84.0193 106.0473 87.0740 -4110.0158 -3887.9621 -277.3089 210.4719 -10.3969 40.3899 0 -1310.8781102 4.572E-9 1.026E-6 12.2055454,-6.9213592,-5.2841861,-18.7423811,-24.3056397,1.1701875 C01 [X(C17H15F1N6O3)] 0.6070685 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0.000000952 0.000000344 -0.000001281 0.000002544 -0.000000210 0.000000408 -0.000001022 0.000000055 0.000000122 0.000000061 0.000000438 0.000001298 0.000000091 0.000000533 0.000001554 0.000000088 0.000000578 0.000002354 -0.000000635 -0.000000513 0.000000513 -0.000002164 0.000000297 0.000000285 0.000000657 0.000000274 -0.000000212 0.000001093 0.000000145 0.000001441 -0.000001115 -0.000000727 -0.000001205 -0.000001107 0.000000469 0.000000321 0.000001212 -0.000000699 -0.000001655 -0.000000533 0.000000517 -0.000001484 0.000003156 0.000000633 -0.000000506 0.000002539 0.000000216 -0.000001609 0.000002357 355.21870319999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;5;6;7;8;9;10;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3138,2.5167,-.0258;6.5179,.5291,-.0146;8.8389,-1.2224,.2764;4.9975,2.1515,.3309;4.3635,-.033,-.2283;-3.4359,-.8619,.5328;-6.2845,-.9288,.6061;-7.5375,-.5599,.3761;-6.4241,.942,-.6035;-7.6495,.5521,-.3428;6.5373,-.8454,-.4769;5.0722,-1.304,-.379;2.9595,.0517,-.2045;7.4962,-1.6644,.3758;5.2459,.995,.0544;2.2926,1.2856,-.1241;2.1937,-1.1244,-.2881;.1057,.1556,-.1993;.9092,1.3019,-.1223;.8048,-1.0603,-.2843;-1.3718,.2028,-.175;-2.12,1.2142,-.7993;-2.1052,-.803,.4833;-3.5077,1.1708,-.7542;-4.1303,.1122,-.0817;-5.5978,.0327,-.0207;-8.6916,-1.3017,.8653;6.876,-.8273,-1.5184;4.7532,-1.834,-1.2786;4.9004,-1.9512,.4902;7.387,-2.7227,.0967;7.2077,-1.5639,1.427;2.8377,2.2143,-.0494;2.67,-2.0934,-.362;.2441,-1.9848,-.3723;9.1741,-1.4758,-.5949;-1.6212,2.0209,-1.3221;-1.5773,-1.5937,1.0119;-4.1063,1.9358,-1.2344;-8.6742,-2.3117,.4541;-8.6602,-1.3432,1.9548;-9.5833,-.7738,.533; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.21870319999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;5;6;7;8;9;10;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3138,2.5167,-.0258;6.5179,.5291,-.0146;8.8389,-1.2224,.2764;4.9975,2.1515,.3309;4.3635,-.033,-.2283;-3.4359,-.8619,.5328;-6.2845,-.9288,.6061;-7.5375,-.5599,.3761;-6.4241,.942,-.6035;-7.6495,.5521,-.3428;6.5373,-.8454,-.4769;5.0722,-1.304,-.379;2.9595,.0517,-.2045;7.4962,-1.6644,.3758;5.2459,.995,.0544;2.2926,1.2856,-.1241;2.1937,-1.1244,-.2881;.1057,.1556,-.1993;.9092,1.3019,-.1223;.8048,-1.0603,-.2843;-1.3718,.2028,-.175;-2.12,1.2142,-.7993;-2.1052,-.803,.4833;-3.5077,1.1708,-.7542;-4.1303,.1123,-.0817;-5.5978,.0327,-.0207;-8.6916,-1.3017,.8653;6.876,-.8273,-1.5184;4.7532,-1.834,-1.2786;4.9005,-1.9512,.4902;7.387,-2.7227,.0967;7.2077,-1.5639,1.427;2.8377,2.2143,-.0494;2.67,-2.0934,-.362;.2441,-1.9848,-.3723;9.1741,-1.4758,-.5949;-1.6212,2.0209,-1.3221;-1.5773,-1.5937,1.0119;-4.1063,1.9358,-1.2344;-8.6742,-2.3117,.4541;-8.6601,-1.3432,1.9548;-9.5833,-.7738,.533; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 21 21 22 22 23 24 24 25 27 27 27 19 11 15 14 36 15 12 13 15 23 25 8 26 10 27 10 26 12 14 28 29 30 16 17 31 32 19 33 20 34 19 20 21 35 22 23 24 37 38 25 39 26 40 41 42 1.3562 1.4502 1.3564 1.4171 0.9673 1.2148 1.463 1.4068 1.384 1.3328 1.3449 1.3263 1.3375 1.3289 1.4565 1.3121 1.3598 1.5383 1.5223 1.0954 1.0918 1.0973 1.4049 1.406 1.0998 1.0948 1.3835 1.0795 1.3904 1.0822 1.402 1.4051 1.4785 1.0848 1.4044 1.4081 1.3891 1.083 1.0878 1.4002 1.0836 1.471 1.0907 1.0907 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 11 14 12 12 13 23 8 7 7 10 10 8 2 2 2 12 12 14 5 5 5 11 11 29 5 5 16 3 3 3 11 11 31 2 2 4 13 13 19 13 13 20 19 19 20 1 1 16 17 17 18 18 18 22 21 21 24 6 6 21 22 22 25 6 6 24 7 7 9 8 8 8 40 40 41 2 3 5 5 5 6 7 8 8 8 9 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 15 36 13 15 15 25 26 10 27 27 26 9 12 14 28 14 28 28 11 29 30 29 30 30 16 17 17 11 31 32 31 32 32 4 5 5 19 33 33 20 34 34 20 21 21 16 18 18 18 35 35 22 23 23 24 37 37 21 38 38 25 39 39 24 26 26 9 25 25 40 41 42 41 42 42 110.7527 108.0442 122.513 110.9481 126.0273 117.8082 101.7585 113.9671 123.2755 122.7574 106.4816 106.1034 104.4515 109.8653 106.9525 113.8232 111.094 110.2823 102.056 111.4137 110.7912 111.7543 112.0446 108.7053 121.8435 119.4882 118.6575 112.9393 112.1154 106.7646 108.2414 108.8084 107.8035 122.0324 109.4108 128.5566 119.0202 121.3241 119.6495 120.3541 120.8854 118.7596 115.1987 123.0733 121.7227 116.7217 118.991 124.284 122.4844 118.4756 119.0261 123.2349 120.356 116.4059 119.687 120.376 119.9346 124.6728 115.7423 119.5775 118.9101 121.0262 120.0625 122.5089 117.1966 120.2942 111.6894 124.7851 123.5255 109.4098 109.3951 107.437 109.9265 110.3145 110.3131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 15 15 15 11 11 36 36 36 13 13 13 15 15 15 12 12 15 15 12 12 13 13 25 25 23 23 26 26 8 8 7 27 7 7 7 10 10 10 26 10 10 2 2 2 14 14 14 28 28 28 2 2 2 12 12 12 28 28 28 5 5 17 17 5 5 16 16 13 13 33 33 13 13 34 34 20 20 21 21 19 19 21 21 19 19 20 20 18 18 23 23 18 18 22 22 21 21 37 37 22 22 39 39 6 6 24 24 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 11 11 11 15 15 14 14 14 12 12 12 12 12 12 13 13 13 13 15 15 15 15 23 23 25 25 8 8 26 26 10 10 27 27 27 27 27 27 10 26 26 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 14 28 4 5 11 31 32 11 29 30 11 29 30 16 17 16 17 2 4 2 4 21 38 24 26 10 27 9 25 9 9 40 41 42 40 41 42 8 7 25 5 29 30 5 29 30 5 29 30 3 31 32 3 31 32 3 31 32 19 33 19 33 20 34 20 34 1 18 1 18 18 35 18 35 1 16 1 16 17 35 17 35 22 23 22 23 24 37 24 37 6 38 6 38 25 39 25 39 6 26 6 26 7 9 7 9 -12.9896 -135.4434 104.8566 -174.9269 5.207 -72.3181 50.2894 168.1357 174.8914 55.4951 -65.6615 -12.8608 -132.2571 106.5863 -176.8607 1.9264 12.1005 -169.1123 5.5067 -174.3482 177.4213 -2.4336 -0.4523 178.5512 -0.3103 179.8918 0.0043 -179.9439 -0.0025 179.9779 -0.0045 179.944 -60.3932 60.0803 179.8386 119.6631 -119.8634 -0.1051 0.0025 0.0 -179.9807 14.982 134.1379 -103.5783 134.8092 -106.0349 16.249 -99.9881 19.1678 141.4517 -63.0098 172.2455 55.3512 -179.7276 55.5277 -61.3666 54.6387 -70.106 172.9997 179.1594 -1.7531 0.3625 179.45 -179.1368 0.5269 -0.311 179.3527 179.1781 -0.152 0.075 -179.2551 0.0382 178.6661 -179.6326 -1.0047 -179.4309 -0.115 -0.2548 179.0611 0.1717 -178.449 -179.0167 2.3627 37.2073 -143.4682 -143.6691 35.6554 178.6315 -0.8047 -0.7177 179.8461 -178.4065 2.6256 0.9626 -178.0053 0.0477 -179.5625 179.4864 -0.1238 0.5047 -179.7034 -179.8812 -0.0893 0.4658 -179.5561 -179.3369 0.6413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00108 0.00277 0.00318 0.00378 0.00389 0.00502 0.00758 0.01082 0.01316 0.01378 0.01552 0.01649 0.01771 0.01794 0.02073 0.02113 0.02185 0.02283 0.02477 0.02533 0.02689 0.02719 0.02760 0.02874 0.03011 0.03415 0.03666 0.03690 0.04161 0.04537 0.04849 0.04891 0.05736 0.05925 0.05970 0.06114 0.06206 0.06775 0.06989 0.07474 0.09443 0.10511 0.10702 0.11189 0.11926 0.12095 0.12152 0.12613 0.13381 0.13569 0.14033 0.14558 0.16981 0.17425 0.17533 0.17762 0.17782 0.18566 0.18919 0.19398 0.19834 0.20071 0.20345 0.20885 0.21322 0.21875 0.22377 0.22605 0.22950 0.23465 0.23693 0.25168 0.25773 0.27280 0.27486 0.28899 0.29896 0.31093 0.32010 0.32180 0.32691 0.32993 0.33494 0.33665 0.33972 0.34179 0.34767 0.35036 0.35331 0.35516 0.35670 0.35939 0.36076 0.36606 0.36787 0.37055 0.37193 0.37716 0.38016 0.38858 0.39227 0.39568 0.41306 0.43183 0.43815 0.44588 0.46150 0.46224 0.47963 0.48403 0.48449 0.50394 0.51987 0.52129 0.55142 0.57505 0.57968 0.60763 0.84818 Angle between quadratic step and forces= 77.57 degrees. 1 2 0.00000309 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.56292 2.74053 2.56314 2.67785 1.82798 2.29560 2.76471 2.65844 2.61532 2.51869 2.54147 2.50639 2.52756 2.51131 2.75242 2.47949 2.56973 2.90693 2.87680 2.07001 2.06315 2.07351 2.65479 2.65692 2.07841 2.06881 2.61453 2.03991 2.62741 2.04505 2.64934 2.65530 2.79399 2.04995 2.65388 2.66100 2.62500 2.04661 2.05574 2.64591 2.04773 2.77969 2.06116 2.06111 2.05639 1.93300 1.88573 2.13826 1.93641 2.19959 2.05614 1.77602 1.98910 2.15156 2.14252 1.85845 1.85185 1.82302 1.91751 1.86667 1.98659 1.93896 1.92479 1.78121 1.94454 1.93367 1.95048 1.95555 1.89727 2.12657 2.08546 2.07096 1.97116 1.95678 1.86339 1.88917 1.89906 1.88153 2.12987 1.90958 2.24374 2.07729 2.11750 2.08828 2.10058 2.10985 2.07275 2.01060 2.14804 2.12446 2.03718 2.07678 2.16917 2.13776 2.06779 2.07740 2.15085 2.10061 2.03167 2.08893 2.10096 2.09325 2.17595 2.02008 2.08702 2.07537 2.11231 2.09549 2.13818 2.04547 2.09953 1.94935 2.17791 2.15593 1.90956 1.90931 1.87513 1.91858 1.92535 1.92533 -0.22671 -2.36393 1.83009 -3.05305 0.09088 -1.26219 0.87772 2.93452 3.05243 0.96857 -1.14601 -0.22446 -2.30832 1.86028 -3.08680 0.03362 0.21119 -2.95157 0.09611 -3.04295 3.09659 -0.04247 -0.00789 3.11631 -0.00542 3.13970 0.00007 -3.14061 -0.00004 3.14121 -0.00008 3.14061 -1.05406 1.04860 3.13878 2.08852 -2.09201 -0.00183 0.00004 0.00000 -3.14126 0.26148 2.34115 -1.80778 2.35287 -1.85066 0.28360 -1.74512 0.33454 2.46880 -1.09973 3.00625 0.96606 -3.13684 0.96914 -1.07105 0.95363 -1.22358 3.01941 3.12692 -0.03060 0.00633 3.13199 -3.12653 0.00920 -0.00543 3.13030 3.12725 -0.00265 0.00131 -3.12859 0.00067 3.11831 -3.13518 -0.01753 -3.13166 -0.00201 -0.00445 3.12521 0.00300 -3.11452 -3.12443 0.04124 0.64939 -2.50399 -2.50750 0.62230 3.11771 -0.01404 -0.01253 3.13891 -3.11378 0.04583 0.01680 -3.10678 0.00083 -3.13396 3.13263 -0.00216 0.00881 -3.13642 -3.13952 -0.00156 0.00813 -3.13385 -3.13002 0.01119 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 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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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 2.74053 2.56314 2.67785 1.82798 2.29560 2.76471 2.65844 2.61532 2.51869 2.54147 2.50638 2.52756 2.51131 2.75242 2.47950 2.56973 2.90693 2.87680 2.07001 2.06315 2.07351 2.65479 2.65692 2.07841 2.06881 2.61453 2.03991 2.62741 2.04505 2.64934 2.65530 2.79399 2.04995 2.65389 2.66100 2.62500 2.04661 2.05574 2.64591 2.04773 2.77969 2.06116 2.06111 2.05639 1.93300 1.88573 2.13826 1.93641 2.19959 2.05614 1.77602 1.98910 2.15156 2.14252 1.85845 1.85185 1.82302 1.91751 1.86667 1.98659 1.93896 1.92479 1.78121 1.94454 1.93367 1.95048 1.95555 1.89727 2.12657 2.08546 2.07096 1.97116 1.95678 1.86339 1.88917 1.89906 1.88153 2.12987 1.90958 2.24374 2.07729 2.11751 2.08828 2.10058 2.10985 2.07275 2.01060 2.14804 2.12446 2.03718 2.07678 2.16917 2.13776 2.06779 2.07740 2.15085 2.10061 2.03167 2.08893 2.10096 2.09325 2.17595 2.02008 2.08702 2.07537 2.11231 2.09549 2.13818 2.04547 2.09953 1.94935 2.17791 2.15593 1.90956 1.90931 1.87513 1.91858 1.92535 1.92533 -0.22671 -2.36393 1.83009 -3.05305 0.09088 -1.26219 0.87771 2.93452 3.05243 0.96857 -1.14601 -0.22446 -2.30832 1.86028 -3.08680 0.03362 0.21119 -2.95157 0.09611 -3.04295 3.09659 -0.04247 -0.00789 3.11631 -0.00541 3.13970 0.00007 -3.14061 -0.00004 3.14121 -0.00008 3.14061 -1.05406 1.04860 3.13878 2.08852 -2.09201 -0.00183 0.00004 0.00000 -3.14125 0.26148 2.34115 -1.80778 2.35286 -1.85066 0.28360 -1.74512 0.33454 2.46880 -1.09973 3.00625 0.96606 -3.13684 0.96914 -1.07105 0.95363 -1.22358 3.01942 3.12692 -0.03060 0.00633 3.13199 -3.12653 0.00920 -0.00543 3.13030 3.12725 -0.00265 0.00131 -3.12859 0.00067 3.11831 -3.13518 -0.01753 -3.13166 -0.00201 -0.00445 3.12521 0.00300 -3.11452 -3.12443 0.04124 0.64939 -2.50399 -2.50750 0.62230 3.11771 -0.01404 -0.01253 3.13891 -3.11378 0.04583 0.01680 -3.10678 0.00083 -3.13396 3.13263 -0.00216 0.00881 -3.13642 -3.13952 -0.00156 0.00813 -3.13385 -3.13002 0.01119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000017 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.248526e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 21 21 22 22 23 24 24 25 27 27 27 19 11 15 14 36 15 12 13 15 23 25 8 26 10 27 10 26 12 14 28 29 30 16 17 31 32 19 33 20 34 19 20 21 35 22 23 24 37 38 25 39 26 40 41 42 1.3562 1.4502 1.3564 1.4171 0.9673 1.2148 1.463 1.4068 1.384 1.3328 1.3449 1.3263 1.3375 1.3289 1.4565 1.3121 1.3598 1.5383 1.5223 1.0954 1.0918 1.0973 1.4049 1.406 1.0998 1.0948 1.3835 1.0795 1.3904 1.0822 1.402 1.4051 1.4785 1.0848 1.4044 1.4081 1.3891 1.083 1.0878 1.4002 1.0836 1.471 1.0907 1.0907 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 11 14 12 12 13 23 8 7 7 10 10 8 2 2 2 12 12 14 5 5 5 11 11 29 5 5 16 3 3 3 11 11 31 2 2 4 13 13 19 13 13 20 19 19 20 1 1 16 17 17 18 18 18 22 21 21 24 6 6 21 22 22 25 6 6 24 7 7 9 8 8 8 40 40 41 2 3 5 5 5 6 7 8 8 8 9 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 15 36 13 15 15 25 26 10 27 27 26 9 12 14 28 14 28 28 11 29 30 29 30 30 16 17 17 11 31 32 31 32 32 4 5 5 19 33 33 20 34 34 20 21 21 16 18 18 18 35 35 22 23 23 24 37 37 21 38 38 25 39 39 24 26 26 9 25 25 40 41 42 41 42 42 110.7527 108.0442 122.513 110.9481 126.0273 117.8082 101.7585 113.9671 123.2755 122.7574 106.4816 106.1034 104.4515 109.8653 106.9525 113.8232 111.094 110.2823 102.056 111.4137 110.7912 111.7543 112.0446 108.7053 121.8435 119.4882 118.6575 112.9393 112.1154 106.7646 108.2414 108.8084 107.8035 122.0324 109.4108 128.5566 119.0202 121.3241 119.6495 120.3541 120.8854 118.7596 115.1987 123.0733 121.7227 116.7217 118.991 124.284 122.4844 118.4756 119.0261 123.2349 120.356 116.4059 119.687 120.376 119.9346 124.6728 115.7423 119.5775 118.9101 121.0262 120.0625 122.5089 117.1966 120.2942 111.6894 124.7851 123.5255 109.4098 109.3951 107.437 109.9265 110.3145 110.3131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 15 15 15 11 11 36 36 36 13 13 13 15 15 15 12 12 15 15 12 12 13 13 25 25 23 23 26 26 8 8 7 27 7 7 7 10 10 10 26 10 10 2 2 2 14 14 14 28 28 28 2 2 2 12 12 12 28 28 28 5 5 17 17 5 5 16 16 13 13 33 33 13 13 34 34 20 20 21 21 19 19 21 21 19 19 20 20 18 18 23 23 18 18 22 22 21 21 37 37 22 22 39 39 6 6 24 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 11 11 11 15 15 14 14 14 12 12 12 12 12 12 13 13 13 13 15 15 15 15 23 23 25 25 8 8 26 26 10 10 27 27 27 27 27 27 10 26 26 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 12 14 28 4 5 11 31 32 11 29 30 11 29 30 16 17 16 17 2 4 2 4 21 38 24 26 10 27 9 25 9 9 40 41 42 40 41 42 8 7 25 5 29 30 5 29 30 5 29 30 3 31 32 3 31 32 3 31 32 19 33 19 33 20 34 20 34 1 18 1 18 18 35 18 35 1 16 1 16 17 35 17 35 22 23 22 23 24 37 24 37 6 38 6 38 25 39 25 39 6 26 6 26 7 9 7 -12.9896 -135.4434 104.8566 -174.9269 5.207 -72.3181 50.2894 168.1357 174.8914 55.4951 -65.6615 -12.8608 -132.2571 106.5863 -176.8607 1.9264 12.1005 -169.1123 5.5067 -174.3482 177.4213 -2.4336 -0.4523 178.5512 -0.3103 179.8918 0.0043 -179.9439 -0.0025 179.9779 -0.0045 179.944 -60.3932 60.0803 179.8386 119.6631 -119.8634 -0.1051 0.0025 0.0 -179.9807 14.982 134.1379 -103.5783 134.8092 -106.0349 16.249 -99.9881 19.1678 141.4517 -63.0098 172.2455 55.3512 -179.7276 55.5277 -61.3666 54.6387 -70.106 172.9997 179.1594 -1.7531 0.3625 179.45 -179.1368 0.5269 -0.311 179.3527 179.1781 -0.152 0.075 -179.2551 0.0382 178.6661 -179.6326 -1.0047 -179.4309 -0.115 -0.2548 179.0611 0.1717 -178.449 -179.0167 2.3627 37.2073 -143.4682 -143.6691 35.6554 178.6315 -0.8047 -0.7177 179.8461 -178.4065 2.6256 0.9626 -178.0053 0.0477 -179.5625 179.4864 -0.1238 0.5047 -179.7034 -179.8812 -0.0893 0.4658 -179.5561 -179.3369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 42 42 42 1.00e+00 60 F 0.000000 6.514696 0.000000 9.313941 2.922239 0.000000 4.711469 2.250163 5.112971 0.000000 4.789798 2.236685 4.658151 2.342397 0.000000 5.078016 10.065325 12.282731 8.957839 7.880129 0.000000 7.470467 12.900041 15.129847 11.698199 10.718158 2.850373 0.000000 8.442160 14.102933 16.390141 12.825031 11.928033 4.115770 1.326322 0.000000 6.943517 12.961941 15.440803 11.523434 10.838098 3.670794 2.232160 2.110668 0.000000 8.208188 14.171223 16.595220 12.765577 12.027849 4.530052 2.226463 1.328926 1.312092 0.000000 7.087902 1.450226 2.450948 3.464790 2.333853 10.024100 12.867677 14.103498 13.084636 14.256092 0.000000 6.112684 2.362823 3.824176 3.528512 1.463021 8.568191 11.405518 12.654219 11.715807 12.856490 1.538282 0.000000 3.620467 3.595270 6.035068 2.974815 1.406786 6.502193 9.331112 10.530839 9.434181 10.621727 3.698559 2.516339 0.000000 8.320493 2.433326 1.417056 4.561492 3.583346 10.962640 13.802281 15.074298 14.196078 15.323981 1.522336 2.564289 4.885068 0.000000 5.162157 1.356353 4.227960 1.214781 1.383968 8.891016 11.702827 12.881701 11.688683 12.909182 2.310155 2.345976 2.486902 3.498560 0.000000 2.332614 4.293822 7.021679 2.876350 2.457250 6.152916 8.888398 10.014389 8.736662 9.971578 4.762585 3.807486 1.404852 6.002499 2.972922 0.000000 4.106165 4.637619 6.669885 4.356238 2.429621 5.695137 8.527456 9.770181 8.867693 9.985138 4.356619 2.885546 1.405979 5.371176 3.731718 2.417619 0.000000 2.376556 6.425654 8.854010 5.309843 4.262063 3.756864 6.531436 7.698215 6.589430 7.766729 6.514866 5.179633 2.855653 7.633014 5.214461 2.462717 2.450707 0.000000 1.356238 5.662713 8.331373 4.200213 3.704833 4.898000 7.566747 8.663817 7.357858 8.594322 6.034230 4.918095 2.402841 7.241333 4.351189 1.383549 2.750420 1.401971 0.000000 3.619768 5.936154 8.055277 5.317262 3.704454 4.323219 7.146211 8.383381 7.507885 8.606938 5.739710 4.275399 2.426025 6.751001 4.905375 2.782521 1.390363 1.405126 2.370094 0.000000 2.866634 7.898069 10.319600 6.679983 5.740445 2.427904 5.101470 6.237092 5.124009 6.289659 7.983947 6.621000 4.334056 9.079246 6.668959 3.821418 3.806213 1.478516 2.532564 2.518952 0.000000 2.866684 8.700421 11.277898 7.267369 6.627008 2.795692 4.889861 5.820543 4.317173 5.587725 8.904681 7.631863 5.244629 10.106374 7.418441 4.464525 4.933364 2.536594 3.105109 3.740703 1.404375 0.000000 4.138940 8.739571 10.954135 7.694240 6.553168 1.332835 4.182954 5.438790 4.783162 5.766988 8.695770 7.246398 5.182173 9.640650 7.579998 4.906332 4.379408 2.504636 3.726130 3.020562 1.408142 2.390415 0.000000 4.116484 10.073222 12.618514 8.630029 7.980043 2.406902 3.737594 4.529096 2.929295 4.207984 10.248996 8.937518 6.586236 11.419325 8.792607 5.835536 6.163640 3.794080 4.463730 4.878097 2.415399 1.389088 2.719167 0.000000 5.053123 10.656511 13.042598 9.361921 8.496310 1.344889 2.489481 3.502955 2.494472 3.556246 10.717722 9.315574 7.091093 11.770385 9.418657 6.529333 6.447061 4.237868 5.178137 5.076519 2.761514 2.402188 2.292954 1.400155 0.000000 6.412257 12.125842 14.494223 10.810829 9.963714 2.404315 1.337527 2.066674 1.359844 2.140832 12.175345 10.759389 8.559297 13.209536 10.886616 7.989953 7.881495 5.707664 6.630394 6.500593 4.232218 3.754647 3.626359 2.490377 1.470950 0.000000 9.821955 15.344509 17.540592 14.128064 13.162139 5.284601 2.449573 1.456517 3.511815 2.445839 15.294707 13.819948 11.778121 16.199321 14.148758 11.328110 10.947672 8.980549 9.996456 9.568793 7.544858 7.230949 6.616265 5.967340 4.868434 3.483840 0.000000 7.514801 2.056562 2.688981 3.977707 2.933910 10.513915 13.331236 14.539931 13.448406 14.638142 1.095401 2.186116 4.223497 2.161833 2.907167 5.235968 4.850329 6.967228 6.487324 6.199710 8.419736 9.252665 9.201609 10.601690 11.139324 12.592776 15.756168 0.000000 6.340828 3.208745 4.414232 4.305224 2.121021 8.443131 11.233956 12.466863 11.536624 12.664779 2.191615 1.091772 2.815491 3.207834 3.165940 4.137508 2.834692 5.169349 5.093870 4.144499 6.548443 7.534017 7.155782 8.805957 9.172587 10.592917 13.625052 2.361624 0.000000 6.423839 3.003773 4.011034 4.106969 2.117555 8.407284 11.232174 12.516079 11.739357 12.824316 2.199385 1.097252 2.874289 2.614093 2.998264 4.201766 2.935306 5.282371 5.185404 4.262384 6.665122 7.808257 7.099167 9.054922 9.281115 10.696288 13.612745 3.033250 1.778847 0.000000 8.803193 3.367736 2.095521 5.433448 4.059733 10.990317 13.798096 15.083021 14.306191 15.395306 2.139011 2.756314 5.233617 1.099845 4.290373 6.485945 5.447301 7.835119 7.629402 6.799561 9.238479 10.328813 9.692133 11.600717 11.862403 13.274470 16.159582 2.542127 3.101360 2.633054 0.000000 8.141751 2.633418 2.025220 4.459934 3.629474 10.704090 13.532049 14.816692 14.008165 15.111176 2.142584 2.808860 4.829004 1.094770 3.504425 5.889277 5.317454 7.485964 7.091195 6.646749 8.904844 9.983974 9.391505 11.271874 11.560082 12.985617 15.911387 3.054249 3.663081 2.520101 1.773268 0.000000 2.542130 4.047760 6.923195 2.193899 2.722175 7.011406 9.670793 10.748205 9.365243 10.622248 4.819803 4.180887 2.171560 6.076741 2.701235 1.079476 3.408665 3.424121 2.134744 3.861485 4.667175 5.112880 5.815567 6.469150 7.278265 8.713147 12.088214 5.264626 4.644183 4.679453 6.714956 5.962495 0.000000 5.188185 4.669503 6.262751 4.890497 2.670430 6.292731 9.081632 10.348404 9.590318 10.653240 4.065294 2.528657 2.170255 4.901146 4.043172 3.408272 1.082194 3.414638 3.832241 2.133572 4.652266 5.837362 5.018206 6.997968 7.154502 8.543599 11.455077 4.542103 2.290666 2.391987 4.780888 4.906314 4.322259 0.000000 4.515302 6.768119 8.652905 6.340230 4.560678 3.952506 6.685438 7.946333 7.285917 8.291351 6.396321 4.875859 3.398338 7.297654 5.837768 3.866937 2.132626 2.151817 3.362633 1.084789 2.726838 4.000566 2.765537 4.917216 4.859762 6.190472 9.046848 6.828979 4.601715 4.735682 7.196218 7.204602 4.946053 2.428318 0.000000 9.734931 3.378143 0.967323 5.608795 5.035649 12.675152 15.514824 16.764852 15.784485 16.947298 2.713728 4.111164 6.411478 1.947548 4.685840 7.429771 6.995981 9.222432 8.732019 8.385355 10.686937 11.611800 11.350711 12.955947 13.408649 14.859836 17.926131 2.560255 4.487806 4.434813 2.286201 2.821823 7.352792 6.537530 8.947254 0.000000 2.381227 8.377314 11.067422 6.823263 6.421203 3.878653 5.845097 6.674380 4.974777 6.281485 8.688515 7.532999 5.109754 9.979587 7.078454 4.158594 5.051297 2.778898 2.891220 4.056651 2.164121 1.083018 3.386442 2.145676 3.387783 4.632491 8.112635 8.963962 7.449488 7.848191 10.279221 9.917564 4.641043 6.021901 4.519620 11.370763 0.000000 4.642035 8.431590 10.448749 7.597300 6.266357 2.054104 4.771205 6.082550 5.703579 6.581196 8.283866 6.799588 4.976886 9.096092 7.360366 4.955521 4.016292 2.712887 3.981693 2.763877 2.162989 3.385132 1.087849 3.806288 3.259441 4.458259 7.121811 8.857066 6.736387 6.508546 9.081344 8.794852 5.926233 4.491828 2.320856 10.871439 4.302899 0.000000 4.618965 10.786056 13.410233 9.239893 8.753624 3.376316 4.042067 4.538263 2.599641 3.906939 11.026946 9.771008 7.384826 12.254501 9.487339 6.526975 7.067538 4.688448 5.176212 5.830799 3.406283 2.157654 3.802052 1.083614 2.157486 2.705471 5.992943 11.328067 9.628261 9.960140 12.472731 12.138256 7.049899 7.931778 5.919473 13.726486 2.488073 4.888680 0.000000 10.214102 15.462505 17.547872 14.382351 13.252953 5.435880 2.765209 2.089736 4.094904 3.144348 15.310314 13.808458 11.889597 16.183598 14.313097 11.556228 10.957725 9.143420 10.258272 9.589738 7.748771 7.547254 6.740080 6.346746 5.177846 3.896937 1.090717 15.744923 13.547147 13.579500 16.070452 15.929240 12.379978 11.375600 8.962493 17.898642 8.465912 7.154908 6.462117 0.000000 9.967589 15.419335 17.579777 14.190904 13.270200 5.435707 2.763013 2.089532 4.094703 3.145272 15.398757 13.929302 11.900587 16.236546 14.228764 11.454055 11.085312 9.150252 10.143124 9.730300 7.748920 7.543128 6.739725 6.340891 5.175437 3.895323 1.090692 15.927966 13.806256 13.652997 16.213154 15.878148 12.201412 11.588866 9.225649 18.016066 8.461788 7.149721 6.454500 1.786103 0.000000 10.444685 16.163061 18.429451 14.872733 13.987205 6.148073 3.303249 2.062886 3.770401 2.502921 16.152308 14.693415 12.591531 17.103467 14.942005 12.071044 11.810775 9.761006 10.715870 10.424138 8.299586 7.837604 7.478277 6.507811 5.558617 4.103788 1.088192 16.586697 14.489315 14.531586 17.087412 16.833325 12.788676 12.356574 9.943033 18.804380 8.639826 8.062103 6.361089 1.788282 1.788246 0.000000 0.8515058 0.0506825 0.0484098 1 -1310.87811020 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.69D-14 1.00D-09 XBig12= 5.20D+02 1.66D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.69D-14 1.00D-09 XBig12= 5.63D+01 1.32D+00. 126 vectors produced by pass 2 Test12= 3.69D-14 1.00D-09 XBig12= 4.55D-01 7.99D-02. 126 vectors produced by pass 3 Test12= 3.69D-14 1.00D-09 XBig12= 3.70D-03 4.68D-03. 126 vectors produced by pass 4 Test12= 3.69D-14 1.00D-09 XBig12= 1.26D-05 2.37D-04. 107 vectors produced by pass 5 Test12= 3.69D-14 1.00D-09 XBig12= 1.36D-08 9.00D-06. 32 vectors produced by pass 6 Test12= 3.69D-14 1.00D-09 XBig12= 1.34D-11 2.76D-07. 3 vectors produced by pass 7 Test12= 3.69D-14 1.00D-09 XBig12= 1.34D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.41D-15 Solved reduced A of dimension 772 with 129 vectors. Isotropic polarizability for W= 0.000000 321.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT26905.200S 2021-10-12T04:24:26.000 -14.41755 -14.39887 -14.38673 -14.37440 -14.34419 -10.35194 -10.28380 -10.26455 -10.26149 -10.25766 -10.24730 -10.24612 -10.24521 -10.24189 -10.23330 -10.22119 -10.21448 -10.21397 -10.20876 -10.20786 -10.20210 -10.19986 -1.22644 -1.15678 -1.12660 -1.03650 -1.02528 -0.97135 -0.96122 -0.95924 -0.90221 -0.87346 -0.82303 -0.80010 -0.79403 -0.76651 -0.76082 -0.74775 -0.70380 -0.68695 -0.66197 -0.65212 -0.64577 -0.62404 -0.62076 -0.60644 -0.59135 -0.55778 -0.54844 -0.53347 -0.52456 -0.52317 -0.51494 -0.50764 -0.49963 -0.49434 -0.48473 -0.47597 -0.46803 -0.45992 -0.45349 -0.44809 -0.44106 -0.43847 -0.43552 -0.43364 -0.43160 -0.42231 -0.41359 -0.41110 -0.40779 -0.39506 -0.38766 -0.37954 -0.37710 -0.37028 -0.36654 -0.34154 -0.33267 -0.32557 -0.32492 -0.31318 -0.30857 -0.30420 -0.29430 -0.29332 -0.27962 -0.27034 -0.26134 -0.25864 -0.22172 -0.06289 -0.03545 -0.02431 -0.01394 -0.00708 0.04071 0.06439 0.07562 0.08860 0.09282 0.09865 0.11211 0.11407 0.12327 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1.05811 1.06151 1.08412 1.10038 1.11596 1.12335 1.14833 1.16047 1.17357 1.18273 1.19987 1.20959 1.21226 1.22813 1.23203 1.24432 1.25015 1.25837 1.26296 1.27065 1.28560 1.30160 1.31293 1.31596 1.33044 1.34716 1.34953 1.35819 1.36403 1.36795 1.37600 1.37846 1.39832 1.40829 1.41650 1.42295 1.43919 1.44706 1.45296 1.46696 1.47661 1.48247 1.50318 1.51394 1.52724 1.54444 1.55928 1.56610 1.58218 1.61268 1.63571 1.64429 1.66694 1.67882 1.68530 1.69965 1.70589 1.72027 1.72264 1.73108 1.73475 1.74211 1.74399 1.76911 1.77857 1.78508 1.78897 1.79286 1.81158 1.81261 1.81684 1.82659 1.83337 1.83717 1.84642 1.84817 1.85090 1.85864 1.87431 1.88151 1.89380 1.89912 1.90334 1.92069 1.92467 1.94024 1.95578 1.96141 1.96332 1.98327 1.98759 1.99545 1.99695 2.00813 2.00832 2.01560 2.02135 2.03100 2.03660 2.04263 2.07107 2.08072 2.08089 2.09458 2.09741 2.12744 2.13577 2.14526 2.14728 2.15071 2.16782 2.16955 2.17622 2.18981 2.20436 2.21205 2.21906 2.24170 2.25195 2.26059 2.26679 2.28249 2.29027 2.30131 2.31566 2.32155 2.32643 2.33196 2.33891 2.35009 2.36050 2.37176 2.38628 2.40118 2.41098 2.41133 2.42108 2.42507 2.44343 2.45452 2.46239 2.48444 2.48709 2.48978 2.50534 2.52084 2.52885 2.53709 2.54368 2.55117 2.55475 2.55974 2.57004 2.57870 2.58462 2.60751 2.61054 2.61459 2.63025 2.64245 2.65080 2.65394 2.65866 2.66789 2.67835 2.68659 2.69517 2.70233 2.71495 2.71640 2.73551 2.75207 2.76396 2.76647 2.78777 2.79598 2.80805 2.81724 2.84256 2.84855 2.85497 2.85537 2.86027 2.86630 2.88163 2.90475 2.93625 2.95684 2.99015 3.00773 3.01476 3.03514 3.04610 3.07444 3.07978 3.11112 3.14923 3.15386 3.18716 3.20024 3.21136 3.24137 3.25008 3.26048 3.30852 3.31812 3.33533 3.34954 3.39591 3.41620 3.42799 3.42982 3.44404 3.45200 3.47656 3.52588 3.58957 3.71766 3.78001 3.79335 3.91883 3.99843 4.02637 4.08066 4.08335 4.11477 4.12581 4.13588 4.16694 4.20329 4.22081 4.29533 4.32092 4.37372 4.40620 4.40787 4.42725 4.48809 4.52024 4.56646 4.58509 4.70366 4.76421 4.84586 5.49777 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.299950 -0.498724 -0.562416 -0.536263 -0.611813 -0.539264 -0.364025 -0.045510 -0.405806 -0.064188 0.115751 -0.053485 0.331266 0.046071 0.803787 -0.166303 -0.139923 0.002184 0.303614 -0.144061 0.055464 -0.084590 0.070270 -0.108876 0.269752 0.486470 -0.176271 0.144449 0.162673 0.152798 0.121355 0.128723 0.140707 0.123908 0.122447 0.333414 0.125758 0.117829 0.127904 0.172818 0.172816 0.169242 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F O O O N N N N N N C C C C C C C C C C C C C C C C C -0.299950 -0.498724 -0.229002 -0.536263 -0.611813 -0.539264 -0.364025 -0.045510 -0.405806 -0.064188 0.260200 0.261985 0.331266 0.296148 0.803787 -0.025596 -0.016015 0.002184 0.303614 -0.021615 0.055464 0.041168 0.188099 0.019028 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