Gaussian 16 GINC-HAMILTON35 APULGAR Optimization azaconazole CONF12 octanol EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 77 77 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C12H12Cl2N3O2)] C1[X(C12H12Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 289.0532999999998 1 1 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:-.4224,.0452,-2.8106;-4.4668,.864,.5623;1.6844,-1.6456,.8158;1.3276,-1.8842,-1.3968;2.0904,1.1209,.5632;1.2025,2.1286,.6031;2.3444,2.0283,2.4502;1.2114,-.9946,-.3289;2.1372,.2165,-.5675;-.2381,-.5618,-.1493;1.863,-3.024,.5073;2.132,-2.9809,-.9789;-1.0231,-.0681,-1.1905;-.8102,-.5973,1.1184;-2.3227,.3677,-.9828;-2.1049,-.1673,1.3542;2.7824,1.0446,1.6777;-2.8516,.3154,.2951;1.3731,2.677,1.7614;1.8545,.7843,-1.4504;3.1649,-.1243,-.6918;.9613,-3.5961,.7459;2.6963,-3.4107,1.0923;3.1888,-2.8016,-1.2008;1.8067,-3.875,-1.5093;-.2364,-.9696,1.9548;-2.9099,.7446,-1.8091;-2.5168,-.2092,2.353;3.5581,.3343,1.9109;.8325,3.5286,2.1391;2.6849,2.2523,3.379; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517846/Gau-1209036.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517846/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization azaconazole CONF12 octanol 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 1 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 17 19 31 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7316 1.7266 1.3992 1.4237 1.3948 1.4228 1.3436 1.4487 1.314 1.2929 1.3252 1.356 1.0143 1.543 1.5234 1.0871 1.0898 1.3943 1.3912 1.511 1.0942 1.0891 1.0946 1.0893 1.3864 1.3844 1.0805 1.384 1.0815 1.3829 1.0812 1.0773 1.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 9 5 17 17 19 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 19 31 31 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 108.3977 108.2849 120.8442 111.4921 127.4961 104.921 107.203 125.9306 126.8638 107.548 106.7947 110.939 109.4044 110.5288 111.4772 110.4839 107.4228 108.3433 112.305 109.7532 108.415 123.2498 119.4383 117.2513 101.9959 110.8244 108.8638 112.0917 113.7243 109.1328 102.138 111.1068 108.7103 112.0796 113.7229 108.9094 121.7732 116.4066 121.8185 122.1338 119.7187 118.1475 118.9899 120.2717 120.7381 118.8748 120.1099 121.0151 106.0974 126.9459 126.9521 119.2315 119.8375 120.931 110.2831 125.6789 124.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 12 12 12 8 8 8 9 17 6 6 6 17 17 17 6 6 9 9 5 5 19 19 31 31 17 17 31 31 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 9 9 9 9 9 9 17 17 17 17 19 19 17 17 17 17 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 19 8 20 21 8 20 21 7 29 7 29 7 30 5 29 5 29 6 30 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 15 -10.7017 -128.0511 110.2824 27.4884 -91.9952 147.9701 -12.2772 103.3608 -133.5186 28.5072 -91.1732 148.9925 176.2154 0.5798 -90.5805 32.2304 149.1577 84.2992 -152.8899 -35.9626 -0.5768 -179.8342 -175.8531 4.8896 -0.3484 179.4737 0.3393 179.5966 -179.1192 0.1381 0.0121 -179.8136 179.464 -0.3617 -60.7485 179.3356 58.6646 -176.8663 63.2178 -57.4532 60.5772 -59.3387 179.9903 -170.3524 12.5592 -51.1432 131.7683 70.7654 -106.3231 2.1476 -177.3623 179.2955 -0.2144 177.4063 -2.55 0.145 -179.8112 -33.526 85.4693 -150.4571 85.0603 -155.9444 -31.8708 -150.5542 -31.5589 92.5147 -179.2652 0.5658 0.2696 -179.8994 -0.1322 -179.9823 179.8247 -0.0254 179.6925 -0.2515 -0.1376 179.9183 -179.7595 0.1842 0.0892 -179.9671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 506 A 814 525 1773.9317735906 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 2.75D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 9.44D-07 NBFU= 503 Berny optimization. local minimum Step number 20 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00536 0.00709 0.01016 0.01125 0.01609 0.01956 0.02197 0.02268 0.02280 0.02292 0.02303 0.02307 0.02322 0.02367 0.02628 0.02729 0.03450 0.03792 0.04508 0.04792 0.05168 0.05391 0.05534 0.05697 0.05844 0.06782 0.08827 0.09415 0.09573 0.10993 0.11148 0.11371 0.12254 0.12904 0.14818 0.15726 0.15977 0.16002 0.16011 0.16065 0.16097 0.18789 0.22219 0.22309 0.22446 0.23463 0.23629 0.24574 0.24996 0.25232 0.26348 0.27260 0.27502 0.29610 0.29970 0.31609 0.32598 0.34268 0.34323 0.34821 0.34922 0.34973 0.35283 0.35818 0.35854 0.35942 0.36354 0.36363 0.37506 0.38823 0.39484 0.39994 0.41451 0.44171 0.44629 0.45307 0.45875 0.47777 0.48032 0.48399 0.49516 0.52483 0.56157 0.58912 0.60235 0.66927 -2.54378311e-09 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 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 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 3.33364 3.32596 2.67680 2.72792 2.68601 2.73278 2.58446 2.76290 2.49978 2.46387 2.52551 2.58344 1.91980 2.92033 2.89857 2.05234 2.05664 2.64772 2.64120 2.86376 2.06801 2.05743 2.06721 2.05902 2.63002 2.62753 2.04414 2.62487 2.04374 2.62365 2.04550 2.03591 2.03636 1.86577 1.89210 2.11050 1.94189 2.22808 1.82680 1.87293 2.19498 2.21514 1.86770 1.85795 1.94271 1.88741 1.92975 1.97355 1.94105 1.87579 1.89141 1.94789 1.88910 1.91798 2.15990 2.07609 2.04669 1.77256 1.92099 1.88420 1.95624 1.99494 1.92711 1.79031 1.91470 1.88597 1.95331 1.98963 1.92355 2.13228 2.02411 2.12679 2.13297 2.07186 2.07836 2.07216 2.10196 2.10907 2.06889 2.10506 2.10923 1.85547 2.20862 2.21908 2.07474 2.08958 2.11886 1.92766 2.19091 2.16460 -0.38176 -2.39688 1.72850 0.61254 -1.46264 2.71603 -0.02754 1.96781 -2.14600 0.39785 -1.68058 2.50503 3.07503 0.00678 -1.57573 0.56110 2.63301 1.47950 -2.66686 -0.59495 -0.00582 3.13328 -3.06792 0.07117 -0.00501 3.13075 0.00254 -3.13653 -3.12281 0.02130 0.00169 -3.13417 3.12680 -0.00906 -1.08826 3.10032 0.98756 -3.09004 1.09854 -1.01421 1.05023 -1.04437 3.12606 -2.99971 0.17691 -0.92624 2.25038 1.19296 -1.91360 0.02308 -3.11306 3.13019 -0.00595 3.11413 -0.02751 0.00530 -3.13634 -0.60651 1.44468 -2.64069 1.44330 -2.78870 -0.59088 -2.63028 -0.57909 1.61873 -3.13137 0.00750 0.00509 -3.13923 -0.00378 3.13880 3.13786 -0.00275 3.13595 -0.00340 -0.00291 3.14093 -3.13658 0.00275 0.00403 -3.13983 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00009 -0.00009 -0.00010 0.00003 0.00001 -0.00000 0.00012 0.00008 0.00012 -0.00011 -0.00011 -0.00012 0.00005 0.00007 0.00004 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00003 -0.00009 -0.00003 -0.00003 -0.00005 -0.00007 -0.00009 0.00008 0.00002 0.00012 0.00006 -0.00014 -0.00011 -0.00013 -0.00012 -0.00010 -0.00011 -0.00013 -0.00011 -0.00012 0.00005 -0.00001 0.00005 -0.00001 0.00007 0.00001 -0.00008 -0.00007 -0.00002 -0.00001 0.00006 0.00006 0.00001 0.00001 0.00004 0.00006 0.00006 0.00007 0.00009 0.00008 0.00007 0.00009 0.00008 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 3.33364 3.32595 2.67680 2.72789 2.68599 2.73275 2.58445 2.76289 2.49979 2.46387 2.52551 2.58344 1.91980 2.92031 2.89859 2.05234 2.05664 2.64772 2.64119 2.86379 2.06801 2.05743 2.06721 2.05902 2.63001 2.62754 2.04414 2.62487 2.04374 2.62365 2.04550 2.03591 2.03636 1.86575 1.89211 2.11049 1.94188 2.22809 1.82681 1.87293 2.19498 2.21514 1.86770 1.85792 1.94272 1.88742 1.92974 1.97358 1.94104 1.87579 1.89142 1.94787 1.88910 1.91800 2.15990 2.07610 2.04669 1.77256 1.92101 1.88418 1.95625 1.99491 1.92711 1.79031 1.91471 1.88596 1.95331 1.98962 1.92356 2.13228 2.02411 2.12678 2.13296 2.07186 2.07836 2.07216 2.10196 2.10906 2.06889 2.10506 2.10923 1.85547 2.20862 2.21909 2.07474 2.08958 2.11886 1.92766 2.19091 2.16461 -0.38185 -2.39697 1.72839 0.61257 -1.46263 2.71603 -0.02742 1.96789 -2.14588 0.39775 -1.68070 2.50490 3.07507 0.00685 -1.57569 0.56111 2.63305 1.47950 -2.66688 -0.59494 -0.00584 3.13327 -3.06792 0.07120 -0.00510 3.13071 0.00251 -3.13659 -3.12288 0.02121 0.00177 -3.13414 3.12692 -0.00900 -1.08840 3.10021 0.98744 -3.09016 1.09844 -1.01433 1.05010 -1.04448 3.12594 -2.99966 0.17691 -0.92620 2.25037 1.19303 -1.91359 0.02300 -3.11313 3.13016 -0.00597 3.11419 -0.02745 0.00531 -3.13633 -0.60647 1.44474 -2.64063 1.44337 -2.78861 -0.59080 -2.63021 -0.57900 1.61881 -3.13136 0.00751 0.00509 -3.13923 -0.00378 3.13879 3.13786 -0.00275 3.13596 -0.00339 -0.00289 3.14094 -3.13660 0.00274 0.00401 -3.13984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000579 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.854407e-09 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 1 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 17 19 31 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7641 1.76 1.4165 1.4436 1.4214 1.4461 1.3676 1.4621 1.3228 1.3038 1.3364 1.3671 1.0159 1.5454 1.5339 1.0861 1.0883 1.4011 1.3977 1.5154 1.0943 1.0887 1.0939 1.0896 1.3917 1.3904 1.0817 1.389 1.0815 1.3884 1.0824 1.0774 1.0776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 9 5 17 17 19 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 19 31 31 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 106.9007 108.4093 120.9229 111.262 127.6594 104.668 107.3111 125.7633 126.9182 107.0112 106.4529 111.3092 108.1408 110.5667 113.0762 111.2137 107.4749 108.3697 111.6057 108.2376 109.8919 123.7534 118.9513 117.2665 101.56 110.0647 107.9566 112.0845 114.3014 110.415 102.5772 109.7042 108.0581 111.9162 113.9972 110.2116 122.1705 115.9729 121.8558 122.2099 118.7087 119.0814 118.726 120.4333 120.8406 118.5389 120.6108 120.8502 106.3108 126.5449 127.1442 118.8741 119.724 121.4019 110.4467 125.5297 124.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 12 12 12 8 8 8 9 17 6 6 6 17 17 17 6 6 9 9 5 5 19 19 31 31 17 17 31 31 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 9 9 9 9 9 9 17 17 17 17 19 19 17 17 17 17 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 19 8 20 21 8 20 21 7 29 7 29 7 30 5 29 5 29 6 30 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 -21.873 -137.3312 99.0355 35.096 -83.8028 155.617 -1.5781 112.7472 -122.9567 22.7954 -96.2902 143.5274 176.186 0.3882 -90.2826 32.1487 150.8604 84.769 -152.7997 -34.088 -0.3332 179.5236 -175.7789 4.0778 -0.2869 179.3785 0.1455 -179.7101 -178.9238 1.2205 0.097 -179.5745 179.1525 -0.519 -62.3528 177.6353 56.5833 -177.0462 62.9418 -58.1101 60.1738 -59.8381 179.1099 -171.8705 10.1365 -53.0699 128.9371 68.3516 -109.6414 1.3221 -178.3655 179.3464 -0.3412 178.4264 -1.5764 0.3037 -179.6991 -34.7506 82.7738 -151.3003 82.6948 -159.7808 -33.8549 -150.7037 -33.1792 92.7467 -179.4144 0.4295 0.2915 -179.8646 -0.2165 179.8398 179.7863 -0.1574 179.6767 -0.1946 -0.1666 179.9621 -179.7128 0.1574 0.2308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0373930823 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:-.4225,.0452,-2.8106;-4.4668,.864,.5623;1.6844,-1.6456,.8158;1.3276,-1.8842,-1.3969;2.0904,1.1209,.5632;1.2025,2.1286,.6031;2.3444,2.0283,2.4502;1.2114,-.9946,-.3289;2.1372,.2165,-.5675;-.2381,-.5618,-.1493;1.863,-3.024,.5073;2.132,-2.9809,-.9789;-1.0231,-.0681,-1.1905;-.8102,-.5973,1.1184;-2.3227,.3677,-.9828;-2.1049,-.1673,1.3542;2.7824,1.0446,1.6777;-2.8516,.3154,.2951;1.3731,2.677,1.7614;1.8545,.7843,-1.4504;3.1649,-.1243,-.6918;.9613,-3.5961,.7459;2.6963,-3.4107,1.0923;3.1888,-2.8016,-1.2008;1.8067,-3.875,-1.5093;-.2364,-.9696,1.9548;-2.9099,.7446,-1.8091;-2.5168,-.2093,2.353;3.5581,.3343,1.9109;.8324,3.5286,2.1391;2.6849,2.2523,3.379; 0.000000 5.329504 0.000000 4.522033 6.648307 0.000000 2.963807 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3.211025 5.397832 1.077597 4.671357 5.216726 7.204454 7.402231 7.731252 8.386004 4.847072 6.162330 5.318830 4.225660 0.000000 7.274002 7.974981 4.845381 6.529369 3.111592 3.170969 1.015914 5.195114 4.506611 5.454025 6.197929 6.977710 6.370248 5.194950 6.975790 5.906251 2.098845 6.751721 2.137647 5.146651 4.764729 6.689344 6.311777 7.030969 8.017288 4.765009 7.827073 6.068248 2.581006 2.581549 0.000000 C12H12Cl2N3O2(1+) C1 1 C1 1 C1 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:.6942,-1.6611,2.2662;4.5948,.6385,-.6442;-1.9512,-.6281,-1.3478;-1.4678,-2.2458,.1866;-1.9306,1.3956,.6566;-.9015,2.1514,1.1467;-2.1955,3.3395,-.168;-1.2836,-.8706,-.1223;-2.0184,-.0341,.9494;.2099,-.5369,-.2256;-2.0771,-1.9014,-2.0162;-2.289,-2.8395,-.8451;1.1446,-.8319,.7756;.6761,.1356,-1.3587;2.486,-.4811,.6547;2.0096,.4999,-1.508;-2.711,2.1068,-.1403;2.901,.1853,-.4911;-1.0871,3.335,.6323;-1.5966,-.1911,1.9378;-3.0682,-.3213,.9449;-1.1584,-2.1297,-2.5653;-2.9225,-1.8397,-2.6995;-3.3334,-2.8577,-.5203;-1.9313,-3.8538,-1.0195;-.0266,.3795,-2.144;3.1883,-.7222,1.441;2.3431,1.0181,-2.3979;-3.5855,1.7555,-.6623;-.4669,4.1985,.8081;-2.575,4.1304,-.6805; 0.3911355 0.2521243 0.2057988 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.04D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.44D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 31 MxSgA2= 31. 1 -5.37352499e+00 4.36801238e+00 -1.16779781e+00 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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003698022 0.002230497 -0.014432830 -0.014221816 0.004857783 0.002198227 0.005186652 0.002716303 0.014283644 -0.002438833 -0.002193210 -0.014058874 0.005473075 -0.007907876 -0.006435157 -0.012772194 0.008004439 -0.011546352 0.002517115 0.004055548 0.012163264 -0.005694093 0.010854596 -0.000177886 0.005622187 0.000664247 -0.007363382 -0.000576722 -0.001198114 0.000927809 0.001752477 -0.012079684 0.001675636 0.006832449 -0.010614449 -0.000563780 -0.002237320 0.000132353 0.005045892 0.001516416 -0.001750446 0.004668159 -0.002995844 0.001612533 -0.003513552 -0.000539578 -0.000755977 0.005007908 0.012271253 -0.009160387 0.003754164 0.006910110 -0.002363929 -0.001405887 -0.006688812 0.012291683 0.007692825 -0.001783020 -0.000836906 0.000269163 -0.001045768 -0.002177717 0.000926837 -0.001691457 0.001183585 -0.000328229 0.000798210 0.000835708 0.000624848 0.000430950 0.001918176 0.000237461 -0.001155790 0.000240888 -0.000530032 0.002064170 -0.000597924 -0.000486039 -0.000154864 0.000000832 -0.000254739 -0.001001042 0.000133246 0.000716825 -0.000632998 -0.000363864 -0.000358854 -0.000178466 0.000149547 0.000006543 0.000735531 0.000118516 0.001256390 0.014432830 0.005504859 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1699.72131096301 -1699.72131185547 -0.000000892458 -1699.72131185773 -0.000000002255 -1699.72131186513 -0.000000007404 -1699.72131186568 -0.000000000551 -1699.72131186572 -0.000000000041 -1699.72131186565 0.000000000072 -1699.72131186574 -0.000000000087 -1699.72131187 8 1.694332275892e+03 -7.497004632341e+03 2.346558862805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016478 LenY= 1414740328 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT90241.500S 2024-10-30T18:42:40.000 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.322726 0.407337 -0.079881 0.017835 0.068649 -0.028605 -0.196300 -0.750802 -0.376470 0.952899 -0.112218 -0.028030 -0.506092 -0.679656 -0.125894 -1.143235 0.149245 0.403694 0.027591 0.247672 0.253096 0.188516 0.191780 0.180155 0.190692 0.174832 0.195745 0.181336 0.237806 0.219184 0.416389 1.00000 -101.57179 -101.57178 -19.16626 -19.16033 -14.46919 -14.44311 -14.40222 -10.32398 -10.32032 -10.29633 -10.26611 -10.26111 -10.25213 -10.23848 -10.23615 -10.21947 -10.21048 -10.20577 -10.20419 -9.48667 -9.48632 -7.25128 -7.25089 -7.24158 -7.24123 -7.24096 -7.24079 -1.16240 -1.12590 -1.02760 -1.00546 -0.92774 -0.92131 -0.89163 -0.85099 -0.82869 -0.77972 -0.76874 -0.75514 -0.71373 -0.68754 -0.66626 -0.65528 -0.63807 -0.63584 -0.60406 -0.56612 -0.55582 -0.54387 -0.53822 -0.51853 -0.51236 -0.50532 -0.50064 -0.49447 -0.47879 -0.46822 -0.45574 -0.44571 -0.43563 -0.42966 -0.42719 -0.40562 -0.39318 -0.38422 -0.38095 -0.37613 -0.37265 -0.37026 -0.34664 -0.33749 -0.33647 -0.32955 -0.30945 -0.29389 -0.27948 -0.26843 -0.06639 -0.05153 -0.04678 -0.03696 -0.01780 -0.01011 0.00283 0.00434 0.00951 0.01429 0.02210 0.02514 0.02837 0.03045 0.03598 0.03969 0.04724 0.05418 0.05605 0.05661 0.05919 0.05959 0.06577 0.07002 0.08134 0.08755 0.08791 0.09004 0.09470 0.09967 0.10303 0.10552 0.10764 0.10803 0.11231 0.11396 0.12430 0.12629 0.12758 0.13060 0.13467 0.13893 0.14561 0.15018 0.15055 0.15326 0.15579 0.16246 0.16544 0.16756 0.17269 0.17593 0.17680 0.17828 0.18406 0.18726 0.18783 0.19255 0.19658 0.19799 0.20039 0.20657 0.21193 0.21380 0.21585 0.21899 0.21927 0.22186 0.22584 0.23181 0.23615 0.23978 0.24238 0.24603 0.24748 0.25275 0.25695 0.26030 0.26439 0.26780 0.26941 0.27301 0.27849 0.28099 0.28629 0.29542 0.30053 0.30422 0.30924 0.31199 0.31568 0.31851 0.32012 0.33318 0.33458 0.34175 0.34490 0.35222 0.35889 0.36541 0.36668 0.37699 0.39115 0.39559 0.40393 0.40796 0.41291 0.42208 0.43150 0.43937 0.44547 0.45679 0.46096 0.47294 0.47654 0.48458 0.49027 0.50001 0.51073 0.51868 0.53129 0.54375 0.55077 0.55558 0.55902 0.56547 0.56792 0.57357 0.57916 0.58285 0.59164 0.60086 0.60500 0.61002 0.61718 0.62961 0.63750 0.64833 0.65223 0.66014 0.66525 0.67139 0.67552 0.68415 0.68953 0.69118 0.69730 0.70321 0.71127 0.71786 0.71966 0.72968 0.73899 0.74341 0.74762 0.75583 0.76343 0.77591 0.78573 0.79501 0.80782 0.82351 0.83301 0.83855 0.84055 0.84782 0.85207 0.86311 0.86689 0.87090 0.87768 0.88423 0.89507 0.90888 0.91294 0.91893 0.92428 0.93063 0.93900 0.94797 0.95212 0.96023 0.97561 0.98437 0.99261 0.99883 1.00264 1.02059 1.02709 1.03632 1.05668 1.05922 1.07657 1.07970 1.09058 1.09795 1.10921 1.11680 1.12488 1.15250 1.16895 1.17544 1.18182 1.20730 1.21622 1.22246 1.23375 1.24624 1.25749 1.27406 1.28300 1.29438 1.30237 1.30402 1.32791 1.33742 1.35445 1.36809 1.38077 1.38604 1.41751 1.45210 1.47379 1.49669 1.50865 1.51151 1.51868 1.52338 1.54091 1.55346 1.55867 1.56320 1.57307 1.57713 1.59565 1.60310 1.60378 1.61358 1.61869 1.62712 1.63937 1.64429 1.66148 1.67645 1.68280 1.68799 1.68968 1.69494 1.71513 1.72233 1.73580 1.74340 1.75953 1.77205 1.78631 1.79376 1.80112 1.81268 1.82320 1.83031 1.84550 1.87214 1.89492 1.90809 1.92286 1.93196 1.93434 1.95124 1.96042 1.96966 1.97762 1.98450 1.99093 2.00797 2.02169 2.03949 2.05888 2.07370 2.09102 2.12103 2.13955 2.15574 2.17016 2.19199 2.20392 2.21376 2.21866 2.22824 2.23561 2.24744 2.27344 2.28123 2.28618 2.29954 2.31551 2.33486 2.36364 2.38221 2.39408 2.43207 2.44576 2.45160 2.46466 2.47263 2.47666 2.49439 2.51951 2.53046 2.54238 2.55215 2.56664 2.57039 2.59466 2.60754 2.60915 2.63744 2.65048 2.66890 2.67816 2.69267 2.71398 2.72338 2.73218 2.74078 2.74628 2.77149 2.77844 2.78309 2.79482 2.80516 2.81103 2.81921 2.82520 2.83932 2.84503 2.86057 2.87514 2.88484 2.89323 2.89586 2.91053 2.91817 2.92912 2.95544 2.97438 3.01890 3.04790 3.06533 3.08994 3.10425 3.11646 3.13817 3.14927 3.16320 3.18960 3.20458 3.22305 3.23970 3.31361 3.36717 3.40228 3.41389 3.42663 3.45209 3.51341 3.53317 3.55594 3.64577 3.65326 3.67840 3.70821 3.79376 3.80862 3.82159 3.82513 3.84977 3.86617 3.89716 3.95374 3.99666 4.01837 4.06586 4.09717 4.14254 4.15680 4.23151 4.24818 4.29572 4.53403 4.73603 4.81986 4.87727 4.98143 5.15903 5.18489 5.41138 5.43436 5.51316 5.52232 5.74334 9.76828 9.82358 23.49913 23.72326 23.83840 23.85451 23.87412 23.88840 23.89875 23.90484 23.94386 24.02302 24.05824 24.14479 25.82727 25.92820 26.10317 26.30725 26.58868 26.77160 35.43367 35.49358 35.61273 49.93931 49.97407 215.76054 215.82776 1-A. 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.294104 0.416526 -0.065998 0.000166 0.078235 -0.048236 -0.206674 -1.132482 -0.495251 1.773053 -0.104639 -0.060262 -0.447693 -1.105023 -0.248916 -0.953752 0.167119 0.385945 0.032744 0.246535 0.255397 0.195935 0.199149 0.182650 0.192952 0.185495 0.198577 0.184478 0.240018 0.222785 0.417063 1.00000 -5.48774867e+00 4.08110343e+00 -1.64941603e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.9485 10.3731 -4.1924 17.8812 -87.3819 -69.5696 -114.2229 -19.7745 7.5673 2.6202 3.0096 20.8219 -23.8314 -19.7745 7.5673 2.6202 -164.1488 178.7879 -21.2471 -124.0779 45.8166 -10.9971 -18.4242 -4.3013 -34.8510 -4.0223 -3615.6370 -1332.4688 -1105.9625 -164.5460 120.9252 -292.4394 20.3332 22.8435 -10.9312 -741.7671 -787.8997 -521.6121 -29.7024 101.7690 22.8117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -1699.7213119 5.075E-9 4.718E-6 1.8744312,2.0002668,-3.874698,6.7010142,16.2888506,14.4702952 C01 [X(C12H12Cl2N3O2)] 5.4070956 1.365978 4.2882147 -0.000003747 0.000007093 0.000003051 0.000002722 -0.000001430 0.000006307 0.000006366 -0.000007051 -0.000001613 -0.000000456 -0.000002175 0.000001536 -0.000000473 0.000004532 -0.000002385 -0.000003285 -0.000010109 0.000006928 0.000002511 -0.000005155 0.000001012 -0.000000869 0.000004729 -0.000010972 0.000004893 -0.000000954 0.000000386 -0.000006002 0.000002383 0.000006063 -0.000006291 0.000006059 -0.000002677 -0.000001596 0.000009746 -0.000015618 -0.000002826 0.000003619 0.000000066 0.000003025 -0.000002377 -0.000002078 0.000001489 0.000001784 0.000004092 0.000001524 -0.000002772 0.000002722 -0.000000089 -0.000003007 0.000007469 -0.000002740 0.000001230 0.000005340 0.000007743 -0.000000021 0.000004500 -0.000003900 0.000002224 0.000003106 -0.000002250 0.000001358 -0.000001155 0.000001473 -0.000000188 -0.000007654 0.000002549 -0.000000581 -0.000009778 -0.000002067 0.000002409 -0.000006866 -0.000003634 0.000003897 -0.000009562 0.000001969 -0.000002482 -0.000001441 -0.000002810 0.000005416 0.000006085 0.000001247 -0.000003749 0.000002858 0.000002674 -0.000002591 -0.000002830 0.000002567 -0.000003090 0.000007712 0.000000281 -0.000008749 0.000005399 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:-.381,.2055,-2.8229;-4.5288,.6665,.5765;1.7694,-1.6204,.8058;1.4245,-1.8356,-1.4391;2.1473,1.1922,.562;1.242,2.217,.591;2.3961,2.132,2.4551;1.2728,-.9491,-.3384;2.1985,.2667,-.5686;-.1997,-.5585,-.1601;1.7285,-3.0336,.514;2.0553,-3.0477,-.9657;-.9953,-.0324,-1.1865;-.7867,-.6904,1.1014;-2.319,.3401,-.9722;-2.1061,-.3264,1.3466;2.8425,1.1344,1.686;-2.8577,.1887,.2991;1.4158,2.7782,1.7549;1.9153,.8222,-1.4579;3.2195,-.0966,-.6685;.7294,-3.4304,.7185;2.4689,-3.5274,1.1412;3.133,-2.9974,-1.1463;1.6216,-3.8879,-1.5073;-.192,-1.0894,1.9121;-2.913,.7417,-1.7818;-2.5354,-.4421,2.3335;3.6124,.4208,1.928;.8751,3.634,2.1245;2.7403,2.3671,3.3816; Gaussian 16 GINC-HAMILTON35 APULGAR Optimization azaconazole CONF12 octanol EM64L-G16RevC.01 87 C1[X(C12H12Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:-.381,.2055,-2.8229;-4.5288,.6665,.5765;1.7694,-1.6204,.8058;1.4245,-1.8356,-1.4391;2.1473,1.1922,.562;1.242,2.217,.591;2.3961,2.132,2.4551;1.2728,-.9491,-.3384;2.1985,.2667,-.5686;-.1997,-.5585,-.1601;1.7285,-3.0336,.514;2.0553,-3.0477,-.9657;-.9953,-.0324,-1.1865;-.7867,-.6904,1.1014;-2.319,.3401,-.9722;-2.1061,-.3264,1.3466;2.8425,1.1344,1.686;-2.8577,.1887,.2991;1.4158,2.7782,1.7549;1.9153,.8222,-1.4579;3.2195,-.0966,-.6685;.7294,-3.4304,.7185;2.4689,-3.5274,1.1412;3.133,-2.9974,-1.1463;1.6216,-3.8879,-1.5073;-.192,-1.0894,1.9121;-2.913,.7418,-1.7818;-2.5354,-.4421,2.3335;3.6124,.4208,1.928;.8751,3.634,2.1245;2.7403,2.3671,3.3816; Optimization azaconazole CONF12 octanol Redundant internal coordinates found in file. (old form). 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" 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 1 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 17 19 31 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7641 1.76 1.4165 1.4436 1.4214 1.4461 1.3676 1.4621 1.3228 1.3038 1.3364 1.3671 1.0159 1.5454 1.5339 1.0861 1.0883 1.4011 1.3977 1.5154 1.0943 1.0887 1.0939 1.0896 1.3917 1.3904 1.0817 1.389 1.0815 1.3884 1.0824 1.0774 1.0776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 9 5 17 17 19 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 19 31 31 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 106.9007 108.4093 120.9229 111.262 127.6594 104.668 107.3111 125.7633 126.9182 107.0112 106.4529 111.3092 108.1408 110.5667 113.0762 111.2137 107.4749 108.3697 111.6057 108.2376 109.8919 123.7534 118.9513 117.2665 101.56 110.0647 107.9566 112.0845 114.3014 110.415 102.5772 109.7042 108.0581 111.9162 113.9972 110.2116 122.1705 115.9729 121.8558 122.2099 118.7087 119.0814 118.726 120.4333 120.8406 118.5389 120.6108 120.8502 106.3108 126.5449 127.1442 118.8741 119.724 121.4019 110.4467 125.5297 124.0227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 8 8 8 12 12 12 8 8 8 9 17 6 6 6 17 17 17 6 6 9 9 5 5 19 19 31 31 17 17 31 31 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 9 9 9 9 9 9 17 17 17 17 19 19 17 17 17 17 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 19 8 20 21 8 20 21 7 29 7 29 7 30 5 29 5 29 6 30 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 15 -21.873 -137.3312 99.0355 35.096 -83.8028 155.617 -1.5781 112.7472 -122.9567 22.7954 -96.2902 143.5274 176.186 0.3882 -90.2826 32.1487 150.8604 84.769 -152.7997 -34.088 -0.3332 179.5236 -175.7789 4.0778 -0.2869 179.3785 0.1455 -179.7101 -178.9238 1.2205 0.097 -179.5745 179.1525 -0.519 -62.3528 177.6353 56.5833 -177.0462 62.9418 -58.1101 60.1738 -59.8381 179.1099 -171.8705 10.1365 -53.0699 128.9371 68.3516 -109.6414 1.3221 -178.3655 179.3464 -0.3412 178.4264 -1.5764 0.3037 -179.6991 -34.7506 82.7738 -151.3003 82.6948 -159.7808 -33.8549 -150.7037 -33.1792 92.7467 -179.4144 0.4295 0.2915 -179.8646 -0.2165 179.8398 179.7863 -0.1574 179.6767 -0.1946 -0.1666 179.9621 -179.7128 0.1574 0.2308 -179.899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00210 0.00503 0.00635 0.00721 0.00868 0.01051 0.01229 0.01412 0.01735 0.01804 0.01834 0.02090 0.02411 0.02556 0.02603 0.02816 0.03021 0.03859 0.04231 0.04267 0.04363 0.04756 0.05370 0.05442 0.05729 0.05940 0.06244 0.07884 0.08670 0.08915 0.09215 0.10007 0.10243 0.10558 0.11084 0.11115 0.11257 0.11295 0.11821 0.12300 0.12516 0.14623 0.15472 0.15613 0.18059 0.18299 0.19484 0.20521 0.21404 0.22031 0.23309 0.23532 0.24456 0.24623 0.25264 0.25494 0.26293 0.26755 0.27997 0.28784 0.30457 0.32249 0.32932 0.33544 0.34400 0.34621 0.34838 0.34851 0.35403 0.36017 0.36116 0.36275 0.36472 0.37404 0.37788 0.37914 0.38076 0.43049 0.43280 0.45366 0.45432 0.46458 0.46676 0.50396 0.51589 0.53290 0.62762 Angle between quadratic step and forces= 68.86 degrees. 1 2 0.00013987 0.00000001 0.00000001 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 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 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 3.33364 3.32596 2.67680 2.72792 2.68601 2.73278 2.58446 2.76290 2.49978 2.46387 2.52551 2.58344 1.91980 2.92033 2.89857 2.05234 2.05664 2.64772 2.64120 2.86376 2.06801 2.05743 2.06721 2.05902 2.63002 2.62753 2.04414 2.62487 2.04374 2.62365 2.04550 2.03591 2.03636 1.86577 1.89210 2.11050 1.94189 2.22808 1.82680 1.87293 2.19498 2.21514 1.86770 1.85795 1.94271 1.88741 1.92975 1.97355 1.94105 1.87579 1.89141 1.94789 1.88910 1.91798 2.15990 2.07609 2.04669 1.77256 1.92099 1.88420 1.95624 1.99494 1.92711 1.79031 1.91470 1.88597 1.95331 1.98963 1.92355 2.13228 2.02411 2.12679 2.13297 2.07186 2.07836 2.07216 2.10196 2.10907 2.06889 2.10506 2.10923 1.85547 2.20862 2.21908 2.07474 2.08958 2.11886 1.92766 2.19091 2.16460 -0.38176 -2.39688 1.72850 0.61254 -1.46264 2.71603 -0.02754 1.96781 -2.14600 0.39785 -1.68058 2.50503 3.07503 0.00678 -1.57573 0.56110 2.63301 1.47950 -2.66686 -0.59495 -0.00582 3.13328 -3.06792 0.07117 -0.00501 3.13075 0.00254 -3.13653 -3.12281 0.02130 0.00169 -3.13417 3.12680 -0.00906 -1.08826 3.10032 0.98756 -3.09004 1.09854 -1.01421 1.05023 -1.04437 3.12606 -2.99971 0.17691 -0.92624 2.25038 1.19296 -1.91360 0.02308 -3.11306 3.13019 -0.00595 3.11413 -0.02751 0.00530 -3.13634 -0.60651 1.44468 -2.64069 1.44330 -2.78870 -0.59088 -2.63028 -0.57909 1.61873 -3.13137 0.00750 0.00509 -3.13923 -0.00378 3.13880 3.13786 -0.00275 3.13595 -0.00340 -0.00291 3.14093 -3.13658 0.00275 0.00403 -3.13983 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00003 -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 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00014 -0.00013 -0.00016 0.00004 0.00003 0.00001 0.00017 0.00014 0.00018 -0.00014 -0.00014 -0.00015 0.00003 0.00005 0.00004 0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00005 -0.00005 -0.00003 0.00000 -0.00005 -0.00013 -0.00018 0.00003 0.00001 0.00016 0.00014 -0.00012 -0.00010 -0.00011 -0.00011 -0.00008 -0.00009 -0.00012 -0.00009 -0.00011 0.00008 0.00002 0.00007 -0.00000 0.00009 0.00002 -0.00011 -0.00009 -0.00004 -0.00003 0.00009 0.00009 0.00003 0.00003 0.00006 0.00007 0.00005 0.00008 0.00009 0.00007 0.00007 0.00008 0.00007 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00003 -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 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00014 -0.00013 -0.00016 0.00004 0.00003 0.00001 0.00017 0.00014 0.00018 -0.00014 -0.00014 -0.00015 0.00003 0.00005 0.00004 0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00005 -0.00005 -0.00003 0.00000 -0.00005 -0.00013 -0.00018 0.00003 0.00001 0.00016 0.00014 -0.00012 -0.00010 -0.00011 -0.00011 -0.00008 -0.00009 -0.00012 -0.00009 -0.00011 0.00008 0.00002 0.00007 -0.00000 0.00009 0.00002 -0.00011 -0.00009 -0.00004 -0.00003 0.00009 0.00009 0.00003 0.00003 0.00006 0.00007 0.00005 0.00008 0.00009 0.00007 0.00007 0.00008 0.00007 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 3.33364 3.32595 2.67681 2.72789 2.68600 2.73275 2.58444 2.76290 2.49979 2.46387 2.52550 2.58344 1.91980 2.92030 2.89859 2.05234 2.05663 2.64772 2.64118 2.86379 2.06801 2.05743 2.06721 2.05902 2.63001 2.62754 2.04414 2.62487 2.04374 2.62365 2.04550 2.03591 2.03636 1.86575 1.89212 2.11049 1.94189 2.22809 1.82680 1.87294 2.19499 2.21514 1.86769 1.85793 1.94271 1.88742 1.92974 1.97359 1.94104 1.87579 1.89142 1.94786 1.88910 1.91800 2.15989 2.07610 2.04670 1.77256 1.92101 1.88419 1.95625 1.99491 1.92712 1.79032 1.91471 1.88597 1.95329 1.98962 1.92356 2.13228 2.02411 2.12678 2.13296 2.07186 2.07837 2.07216 2.10196 2.10906 2.06889 2.10507 2.10923 1.85547 2.20862 2.21909 2.07474 2.08958 2.11886 1.92766 2.19090 2.16461 -0.38189 -2.39701 1.72834 0.61258 -1.46260 2.71604 -0.02737 1.96795 -2.14582 0.39771 -1.68072 2.50487 3.07505 0.00683 -1.57569 0.56110 2.63305 1.47951 -2.66689 -0.59494 -0.00585 3.13330 -3.06793 0.07122 -0.00506 3.13072 0.00254 -3.13658 -3.12294 0.02112 0.00172 -3.13415 3.12696 -0.00892 -1.08839 3.10022 0.98745 -3.09015 1.09846 -1.01431 1.05011 -1.04446 3.12595 -2.99962 0.17693 -0.92618 2.25038 1.19305 -1.91358 0.02296 -3.11316 3.13014 -0.00598 3.11422 -0.02742 0.00533 -3.13631 -0.60646 1.44474 -2.64064 1.44337 -2.78861 -0.59081 -2.63020 -0.57900 1.61880 -3.13135 0.00752 0.00509 -3.13923 -0.00378 3.13879 3.13786 -0.00275 3.13597 -0.00338 -0.00288 3.14095 -3.13660 0.00273 0.00401 -3.13985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000730 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.024510e-09 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 1 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 17 19 31 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7641 1.76 1.4165 1.4436 1.4214 1.4461 1.3676 1.4621 1.3228 1.3038 1.3364 1.3671 1.0159 1.5454 1.5339 1.0861 1.0883 1.4011 1.3977 1.5154 1.0943 1.0887 1.0939 1.0896 1.3917 1.3904 1.0817 1.389 1.0815 1.3884 1.0824 1.0774 1.0776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 9 5 17 17 19 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 19 31 31 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 106.9007 108.4093 120.9229 111.262 127.6594 104.668 107.3111 125.7633 126.9182 107.0112 106.4529 111.3092 108.1408 110.5667 113.0762 111.2137 107.4749 108.3697 111.6057 108.2376 109.8919 123.7534 118.9513 117.2665 101.56 110.0647 107.9566 112.0845 114.3014 110.415 102.5772 109.7042 108.0581 111.9162 113.9972 110.2116 122.1705 115.9729 121.8558 122.2099 118.7087 119.0814 118.726 120.4333 120.8406 118.5389 120.6108 120.8502 106.3108 126.5449 127.1442 118.8741 119.724 121.4019 110.4467 125.5297 124.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 12 12 12 8 8 8 9 17 6 6 6 17 17 17 6 6 9 9 5 5 19 19 31 31 17 17 31 31 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 9 9 9 9 9 9 17 17 17 17 19 19 17 17 17 17 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 19 8 20 21 8 20 21 7 29 7 29 7 30 5 29 5 29 6 30 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 -21.873 -137.3312 99.0355 35.096 -83.8028 155.617 -1.5781 112.7472 -122.9567 22.7954 -96.2902 143.5274 176.186 0.3882 -90.2826 32.1487 150.8604 84.769 -152.7997 -34.088 -0.3332 179.5236 -175.7789 4.0778 -0.2869 179.3785 0.1455 -179.7101 -178.9238 1.2205 0.097 -179.5745 179.1525 -0.519 -62.3528 177.6353 56.5833 -177.0462 62.9418 -58.1101 60.1738 -59.8381 179.1099 -171.8705 10.1365 -53.0699 128.9371 68.3516 -109.6414 1.3221 -178.3655 179.3464 -0.3412 178.4264 -1.5764 0.3037 -179.6991 -34.7506 82.7738 -151.3003 82.6948 -159.7808 -33.8549 -150.7037 -33.1792 92.7467 -179.4144 0.4295 0.2915 -179.8646 -0.2165 179.8398 179.7863 -0.1574 179.6767 -0.1946 -0.1666 179.9621 -179.7128 0.1574 0.2308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 77 77 1756.4326798322 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0370497402 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.382672 0.000000 4.596348 6.704479 0.000000 3.056306 6.764962 2.281413 0.000000 4.338607 6.696726 2.848416 3.700602 0.000000 4.281925 5.975479 3.879480 4.536274 1.367637 0.000000 6.267501 7.323325 4.146556 5.643635 2.128135 2.194142 0.000000 3.200215 6.091459 1.416501 1.421376 2.482122 3.299868 4.308018 0.000000 3.426250 6.835729 2.373735 2.403390 1.462061 2.462346 3.558311 1.545370 0.000000 2.776179 4.558957 2.436868 2.429983 3.015744 3.216504 4.562508 1.533858 2.568863 0.000000 5.106592 7.269696 1.443551 2.311333 4.246821 5.273661 5.558530 2.297653 3.505007 3.209179 0.000000 4.468610 7.715187 2.292850 1.446124 4.507737 5.549952 6.216741 2.325907 3.341196 3.454046 1.515439 0.000000 1.764087 4.010262 3.759630 3.028301 3.799057 3.636610 5.426597 2.589210 3.266717 1.401112 4.395217 4.294985 0.000000 4.045716 4.014915 2.736112 3.557405 3.527538 3.581790 4.464189 2.526197 3.551974 1.397661 3.487440 4.231690 2.389741 0.000000 2.683173 2.718103 4.870372 4.354944 4.798742 4.318282 6.098397 3.868491 4.536100 2.440987 5.474779 5.532812 1.391745 2.776626 0.000000 4.543608 2.729177 4.121471 4.743717 4.583989 4.271983 5.248097 3.826752 4.748613 2.440994 4.767211 5.483573 2.781546 1.390431 2.422102 0.000000 5.619914 7.468929 3.084680 4.538409 1.322829 2.220905 1.336441 3.301949 2.500157 3.940625 4.470639 5.014084 4.933644 4.103965 5.859851 5.170806 0.000000 3.985208 1.760022 4.994016 5.045437 5.111400 4.583390 6.002347 4.331565 5.130733 2.798969 5.609174 6.017627 2.392608 2.388605 1.389021 1.388374 5.942228 0.000000 5.550118 6.417584 4.513765 5.611487 2.115050 1.303822 1.367097 4.277330 3.509883 4.172589 5.951041 6.461604 4.729152 4.160421 5.227862 4.712618 2.177692 5.204616 0.000000 2.741612 6.759368 3.333489 2.702756 2.066585 2.568391 4.154340 2.191729 1.086054 2.839641 4.334787 3.903586 3.045579 4.017303 4.289272 5.035482 3.292546 5.125449 3.794444 0.000000 4.206700 7.884677 2.568735 2.615289 2.079663 3.293856 3.924503 2.150658 1.088326 3.487498 3.499603 3.186324 4.246991 4.419832 5.564017 5.698713 2.683462 6.160390 4.170264 1.779971 0.000000 5.195688 6.667330 2.089352 2.771649 4.837785 5.672100 6.060923 2.751217 4.181383 3.143798 1.094346 2.177427 4.260284 3.154860 5.134986 4.250801 5.122390 5.112833 6.331873 4.922190 4.386215 0.000000 6.145801 8.177780 2.058710 3.257394 4.765925 5.899692 5.810424 3.204239 4.170347 4.198771 1.088747 2.199986 5.443691 4.318553 6.507572 5.587455 4.708383 6.549184 6.422372 5.097095 3.950739 1.792811 0.000000 5.041662 8.665806 2.750727 2.086790 4.630731 5.812449 6.310692 2.882486 3.444095 4.245986 2.175028 1.093922 5.082918 5.073409 6.394873 6.387306 5.017807 6.937570 6.687639 4.021129 2.941183 3.072913 2.440150 0.000000 4.743122 7.931712 3.242445 2.062845 5.510504 6.466529 7.248399 3.181823 4.298155 4.027029 2.197001 1.089585 4.670706 4.778009 5.804351 5.892757 6.075376 6.320261 7.424337 4.719432 4.198825 2.441226 2.803917 1.790936 0.000000 4.912548 4.865627 2.313683 3.794782 3.535649 3.838494 4.167824 2.688878 3.702368 2.139166 3.069713 4.143349 3.371001 1.081712 3.858332 2.136700 3.768879 3.367657 4.191406 4.410402 4.391295 2.784633 3.690428 4.904157 4.776297 0.000000 2.789757 2.859740 5.848178 5.057100 5.594915 5.007090 6.933373 4.739611 5.274936 3.417977 6.408434 6.301618 2.152078 3.858121 1.081500 3.402846 6.730919 2.153893 5.949303 4.839838 6.288892 6.076667 7.465593 7.137242 6.486266 4.939829 0.000000 5.625850 2.879136 4.717427 5.644060 5.266585 4.937245 5.564264 4.679624 5.597749 3.418685 5.311103 6.224874 3.863971 2.153532 3.403880 1.082429 5.641489 2.154185 5.130005 5.981810 6.500044 4.711414 5.998749 7.125360 6.626182 2.467416 4.298842 0.000000 6.210079 8.256263 2.970266 4.606009 2.146581 3.260818 2.164619 3.533682 2.873368 4.455493 4.181045 4.777927 5.580015 4.611980 6.603024 5.796334 1.077359 6.676083 3.226887 3.808640 2.676553 4.960503 4.185066 4.622288 5.859065 4.093227 7.513141 6.221328 0.000000 6.148902 6.356427 5.490697 6.551100 3.165716 2.119934 2.163035 5.218137 4.510293 4.894003 6.912216 7.455690 5.282389 4.744315 5.535525 5.017711 3.211025 5.397832 1.077597 4.671357 5.216726 7.204454 7.402231 7.731252 8.386004 4.847072 6.162330 5.318830 4.225660 0.000000 7.274002 7.974981 4.845381 6.529369 3.111592 3.170969 1.015914 5.195114 4.506611 5.454025 6.197929 6.977710 6.370248 5.194950 6.975790 5.906251 2.098845 6.751721 2.137647 5.146651 4.764729 6.689344 6.311777 7.030969 8.017288 4.765009 7.827073 6.068248 2.581006 2.581549 0.000000 C12H12Cl2N3O2(1+) C1 1 C1 1 C1 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:.6942,-1.6611,2.2662;4.5948,.6385,-.6442;-1.9512,-.6281,-1.3478;-1.4678,-2.2458,.1866;-1.9306,1.3956,.6566;-.9015,2.1514,1.1467;-2.1955,3.3395,-.168;-1.2836,-.8706,-.1223;-2.0184,-.0341,.9494;.2099,-.5369,-.2256;-2.0771,-1.9014,-2.0162;-2.289,-2.8395,-.8451;1.1446,-.8319,.7756;.6761,.1356,-1.3587;2.486,-.4811,.6547;2.0096,.4999,-1.508;-2.711,2.1068,-.1403;2.901,.1853,-.4911;-1.0871,3.335,.6323;-1.5966,-.1911,1.9378;-3.0682,-.3213,.9449;-1.1584,-2.1297,-2.5653;-2.9225,-1.8397,-2.6995;-3.3334,-2.8577,-.5203;-1.9313,-3.8538,-1.0195;-.0266,.3795,-2.144;3.1883,-.7222,1.441;2.3431,1.0181,-2.3979;-3.5855,1.7555,-.6623;-.4669,4.1985,.8081;-2.575,4.1304,-.6805; 0.3911355 0.2521243 0.2057988 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.04D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.44D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1699.72131186572 -1699.72131186568 0.000000000043 -1699.72131187 2 1.694332275551e+03 -7.497004633234e+03 2.346558864039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016478 LenY= 1414740328 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9561 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.42D-14 1.04D-09 XBig12= 2.00D+02 6.32D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.42D-14 1.04D-09 XBig12= 3.30D+01 7.72D-01. 93 vectors produced by pass 2 Test12= 3.42D-14 1.04D-09 XBig12= 2.50D-01 3.72D-02. 93 vectors produced by pass 3 Test12= 3.42D-14 1.04D-09 XBig12= 1.23D-03 3.28D-03. 93 vectors produced by pass 4 Test12= 3.42D-14 1.04D-09 XBig12= 3.90D-06 2.44D-04. 91 vectors produced by pass 5 Test12= 3.42D-14 1.04D-09 XBig12= 8.80D-09 1.10D-05. 44 vectors produced by pass 6 Test12= 3.42D-14 1.04D-09 XBig12= 1.52D-11 3.52D-07. 3 vectors produced by pass 7 Test12= 3.42D-14 1.04D-09 XBig12= 2.04D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 603 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.882 27.574 222.307 10.093 -29.658 225.667 304.305 28.016 250.076 15.914 -44.894 269.727 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT40976.100S 2024-10-30T21:27:40.000 -101.57179 -101.57178 -19.16626 -19.16033 -14.46919 -14.44311 -14.40222 -10.32398 -10.32032 -10.29633 -10.26611 -10.26111 -10.25213 -10.23848 -10.23615 -10.21947 -10.21048 -10.20577 -10.20419 -9.48667 -9.48632 -7.25128 -7.25089 -7.24158 -7.24123 -7.24096 -7.24079 -1.16240 -1.12590 -1.02760 -1.00546 -0.92774 -0.92131 -0.89163 -0.85099 -0.82869 -0.77972 -0.76874 -0.75514 -0.71373 -0.68754 -0.66626 -0.65528 -0.63807 -0.63584 -0.60406 -0.56612 -0.55582 -0.54387 -0.53822 -0.51853 -0.51236 -0.50532 -0.50064 -0.49447 -0.47879 -0.46822 -0.45574 -0.44571 -0.43563 -0.42966 -0.42719 -0.40562 -0.39318 -0.38422 -0.38095 -0.37613 -0.37265 -0.37026 -0.34664 -0.33749 -0.33647 -0.32955 -0.30945 -0.29389 -0.27948 -0.26843 -0.06639 -0.05153 -0.04678 -0.03696 -0.01780 -0.01011 0.00283 0.00434 0.00951 0.01429 0.02210 0.02514 0.02837 0.03045 0.03598 0.03969 0.04724 0.05418 0.05605 0.05661 0.05919 0.05959 0.06577 0.07002 0.08134 0.08755 0.08791 0.09004 0.09470 0.09967 0.10303 0.10552 0.10764 0.10803 0.11231 0.11396 0.12430 0.12629 0.12758 0.13060 0.13467 0.13893 0.14561 0.15018 0.15055 0.15326 0.15579 0.16246 0.16544 0.16756 0.17269 0.17593 0.17680 0.17828 0.18406 0.18726 0.18783 0.19255 0.19658 0.19799 0.20039 0.20657 0.21193 0.21380 0.21585 0.21899 0.21927 0.22186 0.22584 0.23181 0.23615 0.23978 0.24238 0.24603 0.24748 0.25275 0.25695 0.26030 0.26439 0.26780 0.26941 0.27301 0.27849 0.28099 0.28629 0.29542 0.30053 0.30422 0.30924 0.31199 0.31568 0.31851 0.32012 0.33318 0.33458 0.34175 0.34490 0.35222 0.35889 0.36541 0.36668 0.37699 0.39115 0.39559 0.40393 0.40796 0.41291 0.42208 0.43150 0.43937 0.44547 0.45679 0.46096 0.47294 0.47654 0.48458 0.49027 0.50001 0.51073 0.51868 0.53129 0.54375 0.55077 0.55558 0.55902 0.56547 0.56792 0.57357 0.57916 0.58285 0.59164 0.60086 0.60500 0.61002 0.61718 0.62961 0.63750 0.64833 0.65223 0.66014 0.66525 0.67139 0.67552 0.68415 0.68953 0.69118 0.69730 0.70321 0.71127 0.71786 0.71966 0.72968 0.73899 0.74341 0.74762 0.75583 0.76343 0.77591 0.78573 0.79501 0.80782 0.82351 0.83301 0.83855 0.84055 0.84782 0.85207 0.86311 0.86689 0.87090 0.87768 0.88423 0.89507 0.90888 0.91294 0.91893 0.92428 0.93063 0.93900 0.94797 0.95212 0.96023 0.97561 0.98437 0.99261 0.99883 1.00264 1.02059 1.02709 1.03632 1.05668 1.05922 1.07657 1.07970 1.09058 1.09795 1.10921 1.11680 1.12488 1.15250 1.16895 1.17544 1.18182 1.20730 1.21622 1.22246 1.23375 1.24624 1.25749 1.27406 1.28300 1.29438 1.30237 1.30402 1.32791 1.33742 1.35445 1.36809 1.38077 1.38604 1.41751 1.45210 1.47379 1.49669 1.50865 1.51151 1.51868 1.52338 1.54091 1.55346 1.55867 1.56320 1.57307 1.57713 1.59565 1.60310 1.60378 1.61358 1.61869 1.62712 1.63937 1.64429 1.66148 1.67645 1.68280 1.68799 1.68968 1.69494 1.71513 1.72233 1.73580 1.74340 1.75953 1.77205 1.78631 1.79376 1.80112 1.81268 1.82320 1.83031 1.84550 1.87214 1.89492 1.90809 1.92286 1.93196 1.93434 1.95124 1.96042 1.96966 1.97762 1.98450 1.99093 2.00797 2.02169 2.03949 2.05888 2.07370 2.09102 2.12103 2.13955 2.15574 2.17016 2.19199 2.20392 2.21376 2.21866 2.22824 2.23561 2.24744 2.27344 2.28123 2.28618 2.29954 2.31551 2.33486 2.36364 2.38221 2.39408 2.43207 2.44576 2.45160 2.46466 2.47263 2.47666 2.49439 2.51951 2.53046 2.54238 2.55215 2.56664 2.57039 2.59466 2.60754 2.60915 2.63744 2.65048 2.66890 2.67816 2.69267 2.71398 2.72338 2.73218 2.74078 2.74628 2.77149 2.77844 2.78309 2.79482 2.80516 2.81103 2.81921 2.82520 2.83932 2.84503 2.86057 2.87514 2.88484 2.89323 2.89586 2.91053 2.91817 2.92912 2.95544 2.97438 3.01890 3.04790 3.06533 3.08994 3.10425 3.11646 3.13817 3.14927 3.16320 3.18960 3.20458 3.22305 3.23970 3.31361 3.36717 3.40228 3.41389 3.42663 3.45209 3.51341 3.53317 3.55594 3.64577 3.65326 3.67840 3.70821 3.79376 3.80862 3.82159 3.82513 3.84977 3.86617 3.89716 3.95374 3.99666 4.01837 4.06586 4.09717 4.14254 4.15680 4.23151 4.24818 4.29572 4.53403 4.73603 4.81986 4.87727 4.98143 5.15903 5.18489 5.41138 5.43436 5.51316 5.52232 5.74334 9.76828 9.82358 23.49913 23.72326 23.83840 23.85451 23.87412 23.88840 23.89875 23.90484 23.94386 24.02302 24.05824 24.14479 25.82727 25.92820 26.10317 26.30725 26.58868 26.77160 35.43367 35.49358 35.61273 49.93931 49.97407 215.76054 215.82776 1-A. 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.294104 0.416526 -0.065998 0.000166 0.078235 -0.048236 -0.206674 -1.132482 -0.495251 1.773053 -0.104639 -0.060262 -0.447693 -1.105023 -0.248916 -0.953752 0.167119 0.385945 0.032744 0.246535 0.255397 0.195935 0.199149 0.182650 0.192952 0.185495 0.198576 0.184478 0.240018 0.222785 0.417063 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O N N N C C C C C C C C C C C C 0.294104 0.416526 -0.065998 0.000166 0.078235 -0.048236 0.210389 -1.132482 0.006681 1.773053 0.290446 0.315340 -0.447693 -0.919529 -0.050339 -0.769275 0.407137 0.385945 0.255529 1.00000 -5.48774862e+00 4.08110318e+00 -1.64941573e+00 2.73882293e+02 2.75743023e+01 2.22306876e+02 1.00928969e+01 -2.96579364e+01 2.25666955e+02 0.0015 0.0025 0.0026 9.9430 11.9090 18.6494 38.5021 50.0557 63.6552 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0405 49.7391 63.1553 72.3732 93.5467 98.1735 153.0635 169.2533 182.4090 196.6587 208.7545 247.6206 287.4899 326.6587 345.8356 363.9437 401.3420 417.3898 461.5671 497.8618 524.5746 568.4067 617.8512 632.9464 655.9584 678.8532 689.4134 692.3697 735.0696 741.4340 774.9574 806.7434 842.8180 882.1890 884.5559 889.5035 905.9777 913.2717 957.3174 973.0045 984.6861 1001.7447 1004.0943 1023.9402 1036.0535 1051.4273 1089.3734 1116.0577 1120.4469 1134.9695 1142.2534 1162.6429 1171.6436 1189.0969 1226.4288 1250.6179 1254.1689 1258.4751 1288.7886 1307.6182 1323.1658 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2331.05 4378.54 4386.45 4485.65 4497.64 4517.98 4584.65 4603.10 4620.61 4623.83 4729.76 4737.88 5150.05 0.235515 0.251678 0.252622 0.190317 -1699.485797 -1699.469634 -1699.468690 -1699.530995 157.930 61.758 131.133 0.000 0.000 0.000 0.889 2.981 42.993 0.889 2.981 34.026 156.153 55.796 54.114 1 0.594 1.982 5.411 2 0.595 1.978 4.828 3 0.597 1.972 4.356 4 0.598 1.967 4.088 5 0.603 1.954 3.585 6 0.604 1.950 3.490 7 0.619 1.899 2.634 8 0.625 1.880 2.444 9 0.630 1.864 2.304 10 0.636 1.845 2.164 11 0.642 1.827 2.055 12 0.661 1.767 1.747 13 0.685 1.697 1.489 14 0.710 1.622 1.277 15 0.724 1.584 1.185 16 0.737 1.546 1.105 17 0.767 1.467 0.958 18 0.780 1.432 0.901 19 0.819 1.335 0.762 20 0.853 1.255 0.663 21 0.880 1.196 0.599 22 0.924 1.100 0.507 23 0.978 0.994 0.420 0.288724e-87 -87.539517 -201.567187 0.616106e+21 20.789655 47.869951 0.495083e+06 5.694678 13.112480 0.100000e+01 0.000000 0.000000 0.204269e+09 8.310202 19.134948 0.609222e+07 6.784776 15.622523 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.9485 10.3731 -4.1924 17.8812 -87.3819 -69.5696 -114.2229 -19.7745 7.5673 2.6202 3.0096 20.8219 -23.8314 -19.7745 7.5673 2.6202 -164.1488 178.7879 -21.2471 -124.0779 45.8166 -10.9971 -18.4242 -4.3013 -34.8510 -4.0223 -3615.6370 -1332.4688 -1105.9625 -164.5460 120.9252 -292.4394 20.3332 22.8435 -10.9312 -741.7671 -787.8997 -521.6121 -29.7024 101.7690 22.8117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -1699.7213119 1.596E-9 4.718E-6 0.2355148 0.2516781 -1699.4696338 -1699.4686896 -1699.5309952 1.8744305,2.0002676,-3.8746982,6.701014,16.2888509,14.4702948 C01 [X(C12H12Cl2N3O2)] 5.4070956 1.365978 4.2882143 -0.2519002 -0.055614 0.2693713 -0.0659576 -0.0789312 0.1531083 0.300888 0.1071494 -0.9189568 -1.0522864 0.2613202 0.1742374 0.2748538 -0.1575819 -0.0357864 0.1654798 -0.0311848 -0.1624056 -0.7481361 0.1841321 -0.062723 0.2186689 -1.4599185 0.0638289 -0.1005067 0.1495527 -0.8075479 -0.8671234 0.3959691 0.0846094 0.5167458 -1.405438 -0.2589525 0.096234 -0.1864761 -0.8257643 -0.0675462 -0.0747562 0.0884403 -0.0835835 -0.2176724 -0.2112976 -0.0318379 -0.1218326 -0.3412429 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AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:-.381,.2055,-2.8229;-4.5288,.6665,.5765;1.7694,-1.6204,.8058;1.4245,-1.8356,-1.4391;2.1473,1.1922,.562;1.242,2.217,.591;2.3961,2.132,2.4551;1.2728,-.9491,-.3384;2.1985,.2667,-.5686;-.1997,-.5585,-.1601;1.7285,-3.0336,.514;2.0553,-3.0477,-.9657;-.9953,-.0324,-1.1865;-.7867,-.6904,1.1014;-2.319,.3401,-.9722;-2.1061,-.3264,1.3466;2.8425,1.1344,1.686;-2.8577,.1887,.2991;1.4158,2.7782,1.7549;1.9153,.8222,-1.4579;3.2195,-.0966,-.6685;.7294,-3.4304,.7185;2.4689,-3.5274,1.1412;3.133,-2.9974,-1.1463;1.6216,-3.8879,-1.5073;-.192,-1.0894,1.9121;-2.913,.7417,-1.7818;-2.5354,-.4421,2.3335;3.6124,.4208,1.928;.8751,3.634,2.1245;2.7403,2.3671,3.3816; Gaussian 16 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H12Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:-.381,.2055,-2.8229;-4.5288,.6665,.5765;1.7694,-1.6204,.8058;1.4245,-1.8356,-1.4391;2.1473,1.1922,.562;1.242,2.217,.591;2.3961,2.132,2.4551;1.2728,-.9491,-.3384;2.1985,.2667,-.5686;-.1997,-.5585,-.1601;1.7285,-3.0336,.514;2.0553,-3.0477,-.9657;-.9953,-.0324,-1.1865;-.7867,-.6904,1.1014;-2.319,.3401,-.9722;-2.1061,-.3264,1.3466;2.8425,1.1344,1.686;-2.8577,.1887,.2991;1.4158,2.7782,1.7549;1.9153,.8222,-1.4579;3.2195,-.0966,-.6685;.7294,-3.4304,.7185;2.4689,-3.5274,1.1412;3.133,-2.9974,-1.1463;1.6216,-3.8879,-1.5073;-.192,-1.0894,1.9121;-2.913,.7418,-1.7818;-2.5354,-.4421,2.3335;3.6124,.4208,1.928;.8751,3.634,2.1245;2.7403,2.3671,3.3816; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction azaconazole CONF12 octanol Redundant internal coordinates found in file. (old form). 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 77 77 1756.4326798322 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0370497402 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382672 0.000000 4.596348 6.704479 0.000000 3.056306 6.764962 2.281413 0.000000 4.338607 6.696726 2.848416 3.700602 0.000000 4.281925 5.975479 3.879480 4.536274 1.367637 0.000000 6.267501 7.323325 4.146556 5.643635 2.128135 2.194142 0.000000 3.200215 6.091459 1.416501 1.421376 2.482122 3.299868 4.308018 0.000000 3.426250 6.835729 2.373735 2.403390 1.462061 2.462346 3.558311 1.545370 0.000000 2.776179 4.558957 2.436868 2.429983 3.015744 3.216504 4.562508 1.533858 2.568863 0.000000 5.106592 7.269696 1.443551 2.311333 4.246821 5.273661 5.558530 2.297653 3.505007 3.209179 0.000000 4.468610 7.715187 2.292850 1.446124 4.507737 5.549952 6.216741 2.325907 3.341196 3.454046 1.515439 0.000000 1.764087 4.010262 3.759630 3.028301 3.799057 3.636610 5.426597 2.589210 3.266717 1.401112 4.395217 4.294985 0.000000 4.045716 4.014915 2.736112 3.557405 3.527538 3.581790 4.464189 2.526197 3.551974 1.397661 3.487440 4.231690 2.389741 0.000000 2.683173 2.718103 4.870372 4.354944 4.798742 4.318282 6.098397 3.868491 4.536100 2.440987 5.474779 5.532812 1.391745 2.776626 0.000000 4.543608 2.729177 4.121471 4.743717 4.583989 4.271983 5.248097 3.826752 4.748613 2.440994 4.767211 5.483573 2.781546 1.390431 2.422102 0.000000 5.619914 7.468929 3.084680 4.538409 1.322829 2.220905 1.336441 3.301949 2.500157 3.940625 4.470639 5.014084 4.933644 4.103965 5.859851 5.170806 0.000000 3.985208 1.760022 4.994016 5.045437 5.111400 4.583390 6.002347 4.331565 5.130733 2.798969 5.609174 6.017627 2.392608 2.388605 1.389021 1.388374 5.942228 0.000000 5.550118 6.417584 4.513765 5.611487 2.115050 1.303822 1.367097 4.277330 3.509883 4.172589 5.951041 6.461604 4.729152 4.160421 5.227862 4.712618 2.177692 5.204616 0.000000 2.741612 6.759368 3.333489 2.702756 2.066585 2.568391 4.154340 2.191729 1.086054 2.839641 4.334787 3.903586 3.045579 4.017303 4.289272 5.035482 3.292546 5.125449 3.794444 0.000000 4.206700 7.884677 2.568735 2.615289 2.079663 3.293856 3.924503 2.150658 1.088326 3.487498 3.499603 3.186324 4.246991 4.419832 5.564017 5.698713 2.683462 6.160390 4.170264 1.779971 0.000000 5.195688 6.667330 2.089352 2.771649 4.837785 5.672100 6.060923 2.751217 4.181383 3.143798 1.094346 2.177427 4.260284 3.154860 5.134986 4.250801 5.122390 5.112833 6.331873 4.922190 4.386215 0.000000 6.145801 8.177780 2.058710 3.257394 4.765925 5.899692 5.810424 3.204239 4.170347 4.198771 1.088747 2.199986 5.443691 4.318553 6.507572 5.587455 4.708383 6.549184 6.422372 5.097095 3.950739 1.792811 0.000000 5.041662 8.665806 2.750727 2.086790 4.630731 5.812449 6.310692 2.882486 3.444095 4.245986 2.175028 1.093922 5.082918 5.073409 6.394873 6.387306 5.017807 6.937570 6.687639 4.021129 2.941183 3.072913 2.440150 0.000000 4.743122 7.931712 3.242445 2.062845 5.510504 6.466529 7.248399 3.181823 4.298155 4.027029 2.197001 1.089585 4.670706 4.778009 5.804351 5.892757 6.075376 6.320261 7.424337 4.719432 4.198825 2.441226 2.803917 1.790936 0.000000 4.912548 4.865627 2.313683 3.794782 3.535649 3.838494 4.167824 2.688878 3.702368 2.139166 3.069713 4.143349 3.371001 1.081712 3.858332 2.136700 3.768879 3.367657 4.191406 4.410402 4.391295 2.784633 3.690428 4.904157 4.776297 0.000000 2.789757 2.859740 5.848178 5.057100 5.594915 5.007090 6.933373 4.739611 5.274936 3.417977 6.408434 6.301618 2.152078 3.858121 1.081500 3.402846 6.730919 2.153893 5.949303 4.839838 6.288892 6.076667 7.465593 7.137242 6.486266 4.939829 0.000000 5.625850 2.879136 4.717427 5.644060 5.266585 4.937245 5.564264 4.679624 5.597749 3.418685 5.311103 6.224874 3.863971 2.153532 3.403880 1.082429 5.641489 2.154185 5.130005 5.981810 6.500044 4.711414 5.998749 7.125360 6.626182 2.467416 4.298842 0.000000 6.210079 8.256263 2.970266 4.606009 2.146581 3.260818 2.164619 3.533682 2.873368 4.455493 4.181045 4.777927 5.580015 4.611980 6.603024 5.796334 1.077359 6.676083 3.226887 3.808640 2.676553 4.960503 4.185066 4.622288 5.859065 4.093227 7.513141 6.221328 0.000000 6.148902 6.356427 5.490697 6.551100 3.165716 2.119934 2.163035 5.218137 4.510293 4.894003 6.912216 7.455690 5.282389 4.744315 5.535525 5.017711 3.211025 5.397832 1.077597 4.671357 5.216726 7.204454 7.402231 7.731252 8.386004 4.847072 6.162330 5.318830 4.225660 0.000000 7.274002 7.974981 4.845381 6.529369 3.111592 3.170969 1.015914 5.195114 4.506611 5.454025 6.197929 6.977710 6.370248 5.194950 6.975790 5.906251 2.098845 6.751721 2.137647 5.146651 4.764729 6.689344 6.311777 7.030969 8.017288 4.765009 7.827073 6.068248 2.581006 2.581549 0.000000 C12H12Cl2N3O2(1+) C1 1 C1 1 C1 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:.6942,-1.6611,2.2662;4.5948,.6385,-.6442;-1.9512,-.6281,-1.3478;-1.4678,-2.2458,.1866;-1.9306,1.3956,.6566;-.9015,2.1514,1.1467;-2.1955,3.3395,-.168;-1.2836,-.8706,-.1223;-2.0184,-.0341,.9494;.2099,-.5369,-.2256;-2.0771,-1.9014,-2.0162;-2.289,-2.8395,-.8451;1.1446,-.8319,.7756;.6761,.1356,-1.3587;2.486,-.4811,.6547;2.0096,.4999,-1.508;-2.711,2.1068,-.1403;2.901,.1853,-.4911;-1.0871,3.335,.6323;-1.5966,-.1911,1.9378;-3.0682,-.3213,.9449;-1.1584,-2.1297,-2.5653;-2.9225,-1.8397,-2.6995;-3.3334,-2.8577,-.5203;-1.9313,-3.8538,-1.0195;-.0266,.3795,-2.144;3.1883,-.7222,1.441;2.3431,1.0181,-2.3979;-3.5855,1.7555,-.6623;-.4669,4.1985,.8081;-2.575,4.1304,-.6805; 0.3911355 0.2521243 0.2057988 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.04D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.44D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1699.72131186580 -1699.72131186567 0.000000000128 -1699.72131187 2 1.694332275660e+03 -7.497004634604e+03 2.346558865300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016478 LenY= 1414740328 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT839.400S 2024-10-30T21:30:28.000 -101.57179 -101.57178 -19.16626 -19.16033 -14.46919 -14.44311 -14.40222 -10.32398 -10.32032 -10.29633 -10.26611 -10.26111 -10.25213 -10.23848 -10.23615 -10.21947 -10.21048 -10.20577 -10.20419 -9.48667 -9.48632 -7.25128 -7.25089 -7.24158 -7.24123 -7.24096 -7.24079 -1.16240 -1.12590 -1.02760 -1.00546 -0.92774 -0.92131 -0.89163 -0.85099 -0.82869 -0.77972 -0.76874 -0.75514 -0.71373 -0.68754 -0.66626 -0.65528 -0.63807 -0.63584 -0.60406 -0.56612 -0.55582 -0.54387 -0.53822 -0.51853 -0.51236 -0.50532 -0.50064 -0.49447 -0.47879 -0.46822 -0.45574 -0.44571 -0.43563 -0.42966 -0.42719 -0.40562 -0.39318 -0.38422 -0.38095 -0.37613 -0.37265 -0.37026 -0.34664 -0.33749 -0.33647 -0.32955 -0.30945 -0.29389 -0.27948 -0.26843 -0.06639 -0.05153 -0.04678 -0.03696 -0.01780 -0.01011 0.00283 0.00434 0.00951 0.01429 0.02210 0.02514 0.02837 0.03045 0.03598 0.03969 0.04724 0.05418 0.05605 0.05661 0.05919 0.05959 0.06577 0.07002 0.08134 0.08755 0.08791 0.09004 0.09470 0.09967 0.10303 0.10552 0.10764 0.10803 0.11231 0.11396 0.12430 0.12629 0.12758 0.13060 0.13467 0.13893 0.14561 0.15018 0.15055 0.15326 0.15579 0.16246 0.16544 0.16756 0.17269 0.17593 0.17680 0.17828 0.18406 0.18726 0.18783 0.19255 0.19658 0.19799 0.20039 0.20657 0.21193 0.21380 0.21585 0.21899 0.21927 0.22186 0.22584 0.23181 0.23615 0.23978 0.24238 0.24603 0.24748 0.25275 0.25695 0.26030 0.26439 0.26780 0.26941 0.27301 0.27849 0.28099 0.28629 0.29542 0.30053 0.30422 0.30924 0.31199 0.31568 0.31851 0.32012 0.33318 0.33458 0.34175 0.34490 0.35222 0.35889 0.36541 0.36668 0.37699 0.39115 0.39559 0.40393 0.40796 0.41291 0.42208 0.43150 0.43937 0.44547 0.45679 0.46096 0.47294 0.47654 0.48458 0.49027 0.50001 0.51073 0.51868 0.53129 0.54375 0.55077 0.55558 0.55902 0.56547 0.56792 0.57357 0.57916 0.58285 0.59164 0.60086 0.60500 0.61002 0.61718 0.62961 0.63750 0.64833 0.65223 0.66014 0.66525 0.67139 0.67552 0.68415 0.68953 0.69118 0.69730 0.70321 0.71127 0.71786 0.71966 0.72968 0.73899 0.74341 0.74762 0.75583 0.76343 0.77591 0.78573 0.79501 0.80782 0.82351 0.83301 0.83855 0.84055 0.84782 0.85207 0.86311 0.86689 0.87090 0.87768 0.88423 0.89507 0.90888 0.91294 0.91893 0.92428 0.93063 0.93900 0.94797 0.95212 0.96023 0.97561 0.98437 0.99261 0.99883 1.00264 1.02059 1.02709 1.03632 1.05668 1.05922 1.07657 1.07970 1.09058 1.09795 1.10921 1.11680 1.12488 1.15250 1.16895 1.17544 1.18182 1.20730 1.21622 1.22246 1.23375 1.24624 1.25749 1.27406 1.28300 1.29438 1.30237 1.30402 1.32791 1.33742 1.35445 1.36809 1.38077 1.38604 1.41751 1.45210 1.47379 1.49669 1.50865 1.51151 1.51868 1.52338 1.54091 1.55346 1.55867 1.56320 1.57307 1.57713 1.59565 1.60310 1.60378 1.61358 1.61869 1.62712 1.63937 1.64429 1.66148 1.67645 1.68280 1.68799 1.68968 1.69494 1.71513 1.72233 1.73580 1.74340 1.75953 1.77205 1.78631 1.79376 1.80112 1.81268 1.82320 1.83031 1.84550 1.87214 1.89492 1.90809 1.92286 1.93196 1.93434 1.95124 1.96042 1.96966 1.97762 1.98450 1.99093 2.00797 2.02169 2.03949 2.05888 2.07370 2.09102 2.12103 2.13955 2.15574 2.17016 2.19199 2.20392 2.21376 2.21866 2.22824 2.23561 2.24744 2.27344 2.28123 2.28618 2.29954 2.31551 2.33486 2.36364 2.38221 2.39408 2.43207 2.44576 2.45160 2.46466 2.47263 2.47666 2.49439 2.51951 2.53046 2.54238 2.55215 2.56664 2.57039 2.59466 2.60754 2.60915 2.63744 2.65048 2.66890 2.67816 2.69267 2.71398 2.72338 2.73218 2.74078 2.74628 2.77149 2.77844 2.78309 2.79482 2.80516 2.81103 2.81921 2.82520 2.83932 2.84503 2.86057 2.87514 2.88484 2.89323 2.89586 2.91053 2.91817 2.92912 2.95544 2.97438 3.01890 3.04790 3.06533 3.08994 3.10425 3.11646 3.13817 3.14927 3.16320 3.18960 3.20458 3.22305 3.23970 3.31361 3.36717 3.40228 3.41389 3.42663 3.45209 3.51341 3.53317 3.55594 3.64577 3.65326 3.67840 3.70821 3.79376 3.80862 3.82159 3.82513 3.84977 3.86617 3.89716 3.95374 3.99666 4.01837 4.06586 4.09717 4.14254 4.15680 4.23151 4.24818 4.29572 4.53403 4.73603 4.81986 4.87727 4.98143 5.15903 5.18489 5.41138 5.43436 5.51316 5.52232 5.74334 9.76828 9.82358 23.49913 23.72326 23.83840 23.85451 23.87412 23.88840 23.89875 23.90484 23.94386 24.02302 24.05824 24.14479 25.82727 25.92820 26.10317 26.30725 26.58868 26.77160 35.43367 35.49358 35.61273 49.93931 49.97407 215.76054 215.82776 1-A. 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.294104 0.416526 -0.065998 0.000166 0.078235 -0.048236 -0.206674 -1.132483 -0.495251 1.773054 -0.104639 -0.060262 -0.447693 -1.105023 -0.248916 -0.953752 0.167119 0.385945 0.032744 0.246535 0.255397 0.195935 0.199149 0.182650 0.192952 0.185495 0.198576 0.184478 0.240018 0.222785 0.417063 1.00000 -13.9485 10.3731 -4.1924 17.8812 -87.3819 -69.5696 -114.2229 -19.7745 7.5673 2.6202 3.0096 20.8219 -23.8314 -19.7745 7.5673 2.6202 -164.1488 178.7879 -21.2471 -124.0779 45.8166 -10.9971 -18.4242 -4.3013 -34.8510 -4.0223 -3615.6370 -1332.4688 -1105.9625 -164.5460 120.9252 -292.4394 20.3332 22.8435 -10.9312 -741.7671 -787.8997 -521.6121 -29.7024 101.7690 22.8117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-HAMILTON35 APULGAR 2024-10-30T00:00:00.000 0 Wavefunction azaconazole CONF12 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.7213119 RMSD=2.735e-10 Dipole=5.4070956,1.365978,4.2882143 Quadrupole=1.8744306,2.0002676,-3.8746982,6.701014,16.2888508,14.4702947 PG=C01 [X(C12H12Cl2N3O2)] 0 -0.3809598801 0.2055355333 -2.8229382289 0 -4.5287770598 0.6665310951 0.5765108728 0 1.7694102475 -1.6204496895 0.8058489865 0 1.4245098618 -1.8355815139 -1.439058288 0 2.1472664573 1.1922450222 0.5620271839 0 1.2420262948 2.2170050128 0.5909724893 0 2.3961207937 2.132018217 2.4551348169 0 1.272814042 -0.9491469595 -0.3383623111 0 2.1984805899 0.2667024221 -0.5686234066 0 -0.199703825 -0.558456216 -0.1601135419 0 1.7285034932 -3.0336065226 0.5140372782 0 2.0552989803 -3.0477255844 -0.9656793127 0 -0.9952955483 -0.032429527 -1.1864884107 0 -0.7867372096 -0.6903629496 1.1014125461 0 -2.3190334183 0.3400735719 -0.9722119614 0 -2.10609181 -0.3264014036 1.3466340235 0 2.8424575927 1.1344027629 1.6859661685 0 -2.8577409728 0.1886595595 0.2991048578 0 1.4157579227 2.7782131308 1.7549378866 0 1.9152978367 0.8221740357 -1.4578765357 0 3.219496524 -0.0966291538 -0.6684705266 0 0.7293559167 -3.4304380241 0.7185402612 0 2.4689439948 -3.5274137732 1.1411508489 0 3.1330337317 -2.9974486573 -1.1463049084 0 1.6216310027 -3.8878539782 -1.5072626784 0 -0.1920360476 -1.0893676807 1.9121083162 0 -2.9130166688 0.7417495223 -1.7818302219 0 -2.5354437389 -0.4420666203 2.3335138751 0 3.6124045255 0.4207607375 1.9280402826 0 0.8751206336 3.633997843 2.1244762093 0 2.740326086 2.3670973389 3.3816026914 Gaussian 16 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H12Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:-.381,.2055,-2.8229;-4.5288,.6665,.5765;1.7694,-1.6204,.8058;1.4245,-1.8356,-1.4391;2.1473,1.1922,.562;1.242,2.217,.591;2.3961,2.132,2.4551;1.2728,-.9491,-.3384;2.1985,.2667,-.5686;-.1997,-.5585,-.1601;1.7285,-3.0336,.514;2.0553,-3.0477,-.9657;-.9953,-.0324,-1.1865;-.7867,-.6904,1.1014;-2.319,.3401,-.9722;-2.1061,-.3264,1.3466;2.8425,1.1344,1.686;-2.8577,.1887,.2991;1.4158,2.7782,1.7549;1.9153,.8222,-1.4579;3.2195,-.0966,-.6685;.7294,-3.4304,.7185;2.4689,-3.5274,1.1412;3.133,-2.9974,-1.1463;1.6216,-3.8879,-1.5073;-.192,-1.0894,1.9121;-2.913,.7418,-1.7818;-2.5354,-.4421,2.3335;3.6124,.4208,1.928;.8751,3.634,2.1245;2.7403,2.3671,3.3816; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum azaconazole CONF12 octanol Redundant internal coordinates found in file. (old form). 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 77 77 1756.4326798322 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0370497402 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382672 0.000000 4.596348 6.704479 0.000000 3.056306 6.764962 2.281413 0.000000 4.338607 6.696726 2.848416 3.700602 0.000000 4.281925 5.975479 3.879480 4.536274 1.367637 0.000000 6.267501 7.323325 4.146556 5.643635 2.128135 2.194142 0.000000 3.200215 6.091459 1.416501 1.421376 2.482122 3.299868 4.308018 0.000000 3.426250 6.835729 2.373735 2.403390 1.462061 2.462346 3.558311 1.545370 0.000000 2.776179 4.558957 2.436868 2.429983 3.015744 3.216504 4.562508 1.533858 2.568863 0.000000 5.106592 7.269696 1.443551 2.311333 4.246821 5.273661 5.558530 2.297653 3.505007 3.209179 0.000000 4.468610 7.715187 2.292850 1.446124 4.507737 5.549952 6.216741 2.325907 3.341196 3.454046 1.515439 0.000000 1.764087 4.010262 3.759630 3.028301 3.799057 3.636610 5.426597 2.589210 3.266717 1.401112 4.395217 4.294985 0.000000 4.045716 4.014915 2.736112 3.557405 3.527538 3.581790 4.464189 2.526197 3.551974 1.397661 3.487440 4.231690 2.389741 0.000000 2.683173 2.718103 4.870372 4.354944 4.798742 4.318282 6.098397 3.868491 4.536100 2.440987 5.474779 5.532812 1.391745 2.776626 0.000000 4.543608 2.729177 4.121471 4.743717 4.583989 4.271983 5.248097 3.826752 4.748613 2.440994 4.767211 5.483573 2.781546 1.390431 2.422102 0.000000 5.619914 7.468929 3.084680 4.538409 1.322829 2.220905 1.336441 3.301949 2.500157 3.940625 4.470639 5.014084 4.933644 4.103965 5.859851 5.170806 0.000000 3.985208 1.760022 4.994016 5.045437 5.111400 4.583390 6.002347 4.331565 5.130733 2.798969 5.609174 6.017627 2.392608 2.388605 1.389021 1.388374 5.942228 0.000000 5.550118 6.417584 4.513765 5.611487 2.115050 1.303822 1.367097 4.277330 3.509883 4.172589 5.951041 6.461604 4.729152 4.160421 5.227862 4.712618 2.177692 5.204616 0.000000 2.741612 6.759368 3.333489 2.702756 2.066585 2.568391 4.154340 2.191729 1.086054 2.839641 4.334787 3.903586 3.045579 4.017303 4.289272 5.035482 3.292546 5.125449 3.794444 0.000000 4.206700 7.884677 2.568735 2.615289 2.079663 3.293856 3.924503 2.150658 1.088326 3.487498 3.499603 3.186324 4.246991 4.419832 5.564017 5.698713 2.683462 6.160390 4.170264 1.779971 0.000000 5.195688 6.667330 2.089352 2.771649 4.837785 5.672100 6.060923 2.751217 4.181383 3.143798 1.094346 2.177427 4.260284 3.154860 5.134986 4.250801 5.122390 5.112833 6.331873 4.922190 4.386215 0.000000 6.145801 8.177780 2.058710 3.257394 4.765925 5.899692 5.810424 3.204239 4.170347 4.198771 1.088747 2.199986 5.443691 4.318553 6.507572 5.587455 4.708383 6.549184 6.422372 5.097095 3.950739 1.792811 0.000000 5.041662 8.665806 2.750727 2.086790 4.630731 5.812449 6.310692 2.882486 3.444095 4.245986 2.175028 1.093922 5.082918 5.073409 6.394873 6.387306 5.017807 6.937570 6.687639 4.021129 2.941183 3.072913 2.440150 0.000000 4.743122 7.931712 3.242445 2.062845 5.510504 6.466529 7.248399 3.181823 4.298155 4.027029 2.197001 1.089585 4.670706 4.778009 5.804351 5.892757 6.075376 6.320261 7.424337 4.719432 4.198825 2.441226 2.803917 1.790936 0.000000 4.912548 4.865627 2.313683 3.794782 3.535649 3.838494 4.167824 2.688878 3.702368 2.139166 3.069713 4.143349 3.371001 1.081712 3.858332 2.136700 3.768879 3.367657 4.191406 4.410402 4.391295 2.784633 3.690428 4.904157 4.776297 0.000000 2.789757 2.859740 5.848178 5.057100 5.594915 5.007090 6.933373 4.739611 5.274936 3.417977 6.408434 6.301618 2.152078 3.858121 1.081500 3.402846 6.730919 2.153893 5.949303 4.839838 6.288892 6.076667 7.465593 7.137242 6.486266 4.939829 0.000000 5.625850 2.879136 4.717427 5.644060 5.266585 4.937245 5.564264 4.679624 5.597749 3.418685 5.311103 6.224874 3.863971 2.153532 3.403880 1.082429 5.641489 2.154185 5.130005 5.981810 6.500044 4.711414 5.998749 7.125360 6.626182 2.467416 4.298842 0.000000 6.210079 8.256263 2.970266 4.606009 2.146581 3.260818 2.164619 3.533682 2.873368 4.455493 4.181045 4.777927 5.580015 4.611980 6.603024 5.796334 1.077359 6.676083 3.226887 3.808640 2.676553 4.960503 4.185066 4.622288 5.859065 4.093227 7.513141 6.221328 0.000000 6.148902 6.356427 5.490697 6.551100 3.165716 2.119934 2.163035 5.218137 4.510293 4.894003 6.912216 7.455690 5.282389 4.744315 5.535525 5.017711 3.211025 5.397832 1.077597 4.671357 5.216726 7.204454 7.402231 7.731252 8.386004 4.847072 6.162330 5.318830 4.225660 0.000000 7.274002 7.974981 4.845381 6.529369 3.111592 3.170969 1.015914 5.195114 4.506611 5.454025 6.197929 6.977710 6.370248 5.194950 6.975790 5.906251 2.098845 6.751721 2.137647 5.146651 4.764729 6.689344 6.311777 7.030969 8.017288 4.765009 7.827073 6.068248 2.581006 2.581549 0.000000 C12H12Cl2N3O2(1+) C1 1 C1 1 C1 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:.6942,-1.6611,2.2662;4.5948,.6385,-.6442;-1.9512,-.6281,-1.3478;-1.4678,-2.2458,.1866;-1.9306,1.3956,.6566;-.9015,2.1514,1.1467;-2.1955,3.3395,-.168;-1.2836,-.8706,-.1223;-2.0184,-.0341,.9494;.2099,-.5369,-.2256;-2.0771,-1.9014,-2.0162;-2.289,-2.8395,-.8451;1.1446,-.8319,.7756;.6761,.1356,-1.3587;2.486,-.4811,.6547;2.0096,.4999,-1.508;-2.711,2.1068,-.1403;2.901,.1853,-.4911;-1.0871,3.335,.6323;-1.5966,-.1911,1.9378;-3.0682,-.3213,.9449;-1.1584,-2.1297,-2.5653;-2.9225,-1.8397,-2.6995;-3.3334,-2.8577,-.5203;-1.9313,-3.8538,-1.0195;-.0266,.3795,-2.144;3.1883,-.7222,1.441;2.3431,1.0181,-2.3979;-3.5855,1.7555,-.6623;-.4669,4.1985,.8081;-2.575,4.1304,-.6805; 0.3911355 0.2521243 0.2057988 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.04D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.44D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1699.72131186580 -1699.72131186574 0.000000000061 -1699.72131187 2 1.694332275660e+03 -7.497004634604e+03 2.346558865300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016478 LenY= 1414740328 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8846 253.83 0.0011 0.000 77 78 0.70408 -1699.54180514 2 Singlet-A 4.9944 248.24 0.0025 0.000 76 79 -0.41034 76 80 -0.13206 77 79 -0.18729 77 80 0.50996 3 Singlet-A 5.1963 238.60 0.0005 0.000 76 78 0.70356 4 Singlet-A 5.4220 228.67 0.1569 0.000 75 78 -0.24557 76 79 -0.14925 76 80 0.20329 77 79 0.58307 77 80 0.12687 77 81 -0.10871 5 Singlet-A 5.4729 226.54 0.0378 0.000 74 78 0.11451 75 78 0.64509 77 79 0.20987 77 81 -0.10028 6 Singlet-A 5.6782 218.35 0.0165 0.000 76 80 0.22783 77 80 0.18068 77 81 0.63641 7 Singlet-A 5.7430 215.89 0.0214 0.000 75 79 0.67752 76 79 0.10716 8 Singlet-A 5.8106 213.38 0.0011 0.000 77 82 0.68800 9 Singlet-A 5.8553 211.75 0.0021 0.000 74 78 0.67878 75 78 -0.11963 10 Singlet-A 5.8780 210.93 0.1073 0.000 74 78 -0.11947 75 80 0.25576 76 79 -0.37542 76 80 0.19687 76 81 0.40942 77 80 -0.23024 PT20660.700S 2024-10-30T22:47:44.000 -101.57179 -101.57178 -19.16626 -19.16033 -14.46919 -14.44311 -14.40222 -10.32398 -10.32032 -10.29633 -10.26611 -10.26111 -10.25213 -10.23848 -10.23615 -10.21947 -10.21048 -10.20577 -10.20419 -9.48667 -9.48632 -7.25128 -7.25089 -7.24158 -7.24123 -7.24096 -7.24079 -1.16240 -1.12590 -1.02760 -1.00546 -0.92774 -0.92131 -0.89163 -0.85099 -0.82869 -0.77972 -0.76874 -0.75514 -0.71373 -0.68754 -0.66626 -0.65528 -0.63807 -0.63584 -0.60406 -0.56612 -0.55582 -0.54387 -0.53822 -0.51853 -0.51236 -0.50532 -0.50064 -0.49447 -0.47879 -0.46822 -0.45574 -0.44571 -0.43563 -0.42966 -0.42719 -0.40562 -0.39318 -0.38422 -0.38095 -0.37613 -0.37265 -0.37026 -0.34664 -0.33749 -0.33647 -0.32955 -0.30945 -0.29389 -0.27948 -0.26843 -0.06639 -0.05153 -0.04678 -0.03696 -0.01780 -0.01011 0.00283 0.00434 0.00951 0.01429 0.02210 0.02514 0.02837 0.03045 0.03598 0.03969 0.04724 0.05418 0.05605 0.05661 0.05919 0.05959 0.06577 0.07002 0.08134 0.08755 0.08791 0.09004 0.09470 0.09967 0.10303 0.10552 0.10764 0.10803 0.11231 0.11396 0.12430 0.12629 0.12758 0.13060 0.13467 0.13893 0.14561 0.15018 0.15055 0.15326 0.15579 0.16246 0.16544 0.16756 0.17269 0.17593 0.17680 0.17828 0.18406 0.18726 0.18783 0.19255 0.19658 0.19799 0.20039 0.20657 0.21193 0.21380 0.21585 0.21899 0.21927 0.22186 0.22584 0.23181 0.23615 0.23978 0.24238 0.24603 0.24748 0.25275 0.25695 0.26030 0.26439 0.26780 0.26941 0.27301 0.27849 0.28099 0.28629 0.29542 0.30053 0.30422 0.30924 0.31199 0.31568 0.31851 0.32012 0.33318 0.33458 0.34175 0.34490 0.35222 0.35889 0.36541 0.36668 0.37699 0.39115 0.39559 0.40393 0.40796 0.41291 0.42208 0.43150 0.43937 0.44547 0.45679 0.46096 0.47294 0.47654 0.48458 0.49027 0.50001 0.51073 0.51868 0.53129 0.54375 0.55077 0.55558 0.55902 0.56547 0.56792 0.57357 0.57916 0.58285 0.59164 0.60086 0.60500 0.61002 0.61718 0.62961 0.63750 0.64833 0.65223 0.66014 0.66525 0.67139 0.67552 0.68415 0.68953 0.69118 0.69730 0.70321 0.71127 0.71786 0.71966 0.72968 0.73899 0.74341 0.74762 0.75583 0.76343 0.77591 0.78573 0.79501 0.80782 0.82351 0.83301 0.83855 0.84055 0.84782 0.85207 0.86311 0.86689 0.87090 0.87768 0.88423 0.89507 0.90888 0.91294 0.91893 0.92428 0.93063 0.93900 0.94797 0.95212 0.96023 0.97561 0.98437 0.99261 0.99883 1.00264 1.02059 1.02709 1.03632 1.05668 1.05922 1.07657 1.07970 1.09058 1.09795 1.10921 1.11680 1.12488 1.15250 1.16895 1.17544 1.18182 1.20730 1.21622 1.22246 1.23375 1.24624 1.25749 1.27406 1.28300 1.29438 1.30237 1.30402 1.32791 1.33742 1.35445 1.36809 1.38077 1.38604 1.41751 1.45210 1.47379 1.49669 1.50865 1.51151 1.51868 1.52338 1.54091 1.55346 1.55867 1.56320 1.57307 1.57713 1.59565 1.60310 1.60378 1.61358 1.61869 1.62712 1.63937 1.64429 1.66148 1.67645 1.68280 1.68799 1.68968 1.69494 1.71513 1.72233 1.73580 1.74340 1.75953 1.77205 1.78631 1.79376 1.80112 1.81268 1.82320 1.83031 1.84550 1.87214 1.89492 1.90809 1.92286 1.93196 1.93434 1.95124 1.96042 1.96966 1.97762 1.98450 1.99093 2.00797 2.02169 2.03949 2.05888 2.07370 2.09102 2.12103 2.13955 2.15574 2.17016 2.19199 2.20392 2.21376 2.21866 2.22824 2.23561 2.24744 2.27344 2.28123 2.28618 2.29954 2.31551 2.33486 2.36364 2.38221 2.39408 2.43207 2.44576 2.45160 2.46466 2.47263 2.47666 2.49439 2.51951 2.53046 2.54238 2.55215 2.56664 2.57039 2.59466 2.60754 2.60915 2.63744 2.65048 2.66890 2.67816 2.69267 2.71398 2.72338 2.73218 2.74078 2.74628 2.77149 2.77844 2.78309 2.79482 2.80516 2.81103 2.81921 2.82520 2.83932 2.84503 2.86057 2.87514 2.88484 2.89323 2.89586 2.91053 2.91817 2.92912 2.95544 2.97438 3.01890 3.04790 3.06533 3.08994 3.10425 3.11646 3.13817 3.14927 3.16320 3.18960 3.20458 3.22305 3.23970 3.31361 3.36717 3.40228 3.41389 3.42663 3.45209 3.51341 3.53317 3.55594 3.64577 3.65326 3.67840 3.70821 3.79376 3.80862 3.82159 3.82513 3.84977 3.86617 3.89716 3.95374 3.99666 4.01837 4.06586 4.09717 4.14254 4.15680 4.23151 4.24818 4.29572 4.53403 4.73603 4.81986 4.87727 4.98143 5.15903 5.18489 5.41138 5.43436 5.51316 5.52232 5.74334 9.76828 9.82358 23.49913 23.72326 23.83840 23.85451 23.87412 23.88840 23.89875 23.90484 23.94386 24.02302 24.05824 24.14479 25.82727 25.92820 26.10317 26.30725 26.58868 26.77160 35.43367 35.49358 35.61273 49.93931 49.97407 215.76054 215.82776 1-A. 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.294104 0.416526 -0.065998 0.000166 0.078235 -0.048236 -0.206674 -1.132482 -0.495251 1.773053 -0.104639 -0.060262 -0.447693 -1.105023 -0.248916 -0.953752 0.167119 0.385945 0.032744 0.246535 0.255397 0.195935 0.199149 0.182650 0.192952 0.185495 0.198576 0.184478 0.240018 0.222785 0.417063 1.00000 -13.9485 10.3731 -4.1924 17.8812 -87.3819 -69.5696 -114.2229 -19.7745 7.5673 2.6202 3.0096 20.8219 -23.8314 -19.7745 7.5673 2.6202 -164.1488 178.7879 -21.2471 -124.0779 45.8166 -10.9971 -18.4242 -4.3013 -34.8510 -4.0223 -3615.6370 -1332.4688 -1105.9625 -164.5460 120.9252 -292.4394 20.3332 22.8435 -10.9312 -741.7671 -787.8997 -521.6121 -29.7024 101.7690 22.8117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-HAMILTON35 APULGAR 2024-10-30T00:00:00.000 0 Electronic spectrum azaconazole CONF12 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.7213119 RMSD=3.032e-10 PG=C01 [X(C12H12Cl2N3O2)] 0 -0.3809598801 0.2055355333 -2.8229382289 0 -4.5287770598 0.6665310951 0.5765108728 0 1.7694102475 -1.6204496895 0.8058489865 0 1.4245098618 -1.8355815139 -1.439058288 0 2.1472664573 1.1922450222 0.5620271839 0 1.2420262948 2.2170050128 0.5909724893 0 2.3961207937 2.132018217 2.4551348169 0 1.272814042 -0.9491469595 -0.3383623111 0 2.1984805899 0.2667024221 -0.5686234066 0 -0.199703825 -0.558456216 -0.1601135419 0 1.7285034932 -3.0336065226 0.5140372782 0 2.0552989803 -3.0477255844 -0.9656793127 0 -0.9952955483 -0.032429527 -1.1864884107 0 -0.7867372096 -0.6903629496 1.1014125461 0 -2.3190334183 0.3400735719 -0.9722119614 0 -2.10609181 -0.3264014036 1.3466340235 0 2.8424575927 1.1344027629 1.6859661685 0 -2.8577409728 0.1886595595 0.2991048578 0 1.4157579227 2.7782131308 1.7549378866 0 1.9152978367 0.8221740357 -1.4578765357 0 3.219496524 -0.0966291538 -0.6684705266 0 0.7293559167 -3.4304380241 0.7185402612 0 2.4689439948 -3.5274137732 1.1411508489 0 3.1330337317 -2.9974486573 -1.1463049084 0 1.6216310027 -3.8878539782 -1.5072626784 0 -0.1920360476 -1.0893676807 1.9121083162 0 -2.9130166688 0.7417495223 -1.7818302219 0 -2.5354437389 -0.4420666203 2.3335138751 0 3.6124045255 0.4207607375 1.9280402826 0 0.8751206336 3.633997843 2.1244762093 0 2.740326086 2.3670973389 3.3816026914 Gaussian 16 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H12Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:-.381,.2055,-2.8229;-4.5288,.6665,.5765;1.7694,-1.6204,.8058;1.4245,-1.8356,-1.4391;2.1473,1.1922,.562;1.242,2.217,.591;2.3961,2.132,2.4551;1.2728,-.9491,-.3384;2.1985,.2667,-.5686;-.1997,-.5585,-.1601;1.7285,-3.0336,.514;2.0553,-3.0477,-.9657;-.9953,-.0324,-1.1865;-.7867,-.6904,1.1014;-2.319,.3401,-.9722;-2.1061,-.3264,1.3466;2.8425,1.1344,1.686;-2.8577,.1887,.2991;1.4158,2.7782,1.7549;1.9153,.8222,-1.4579;3.2195,-.0966,-.6685;.7294,-3.4304,.7185;2.4689,-3.5274,1.1412;3.133,-2.9974,-1.1463;1.6216,-3.8879,-1.5073;-.192,-1.0894,1.9121;-2.913,.7418,-1.7818;-2.5354,-.4421,2.3335;3.6124,.4208,1.928;.8751,3.634,2.1245;2.7403,2.3671,3.3816; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point azaconazole CONF12 octanol Redundant internal coordinates found in file. (old form). 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 77 77 1756.4326798322 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0370497402 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382672 0.000000 4.596348 6.704479 0.000000 3.056306 6.764962 2.281413 0.000000 4.338607 6.696726 2.848416 3.700602 0.000000 4.281925 5.975479 3.879480 4.536274 1.367637 0.000000 6.267501 7.323325 4.146556 5.643635 2.128135 2.194142 0.000000 3.200215 6.091459 1.416501 1.421376 2.482122 3.299868 4.308018 0.000000 3.426250 6.835729 2.373735 2.403390 1.462061 2.462346 3.558311 1.545370 0.000000 2.776179 4.558957 2.436868 2.429983 3.015744 3.216504 4.562508 1.533858 2.568863 0.000000 5.106592 7.269696 1.443551 2.311333 4.246821 5.273661 5.558530 2.297653 3.505007 3.209179 0.000000 4.468610 7.715187 2.292850 1.446124 4.507737 5.549952 6.216741 2.325907 3.341196 3.454046 1.515439 0.000000 1.764087 4.010262 3.759630 3.028301 3.799057 3.636610 5.426597 2.589210 3.266717 1.401112 4.395217 4.294985 0.000000 4.045716 4.014915 2.736112 3.557405 3.527538 3.581790 4.464189 2.526197 3.551974 1.397661 3.487440 4.231690 2.389741 0.000000 2.683173 2.718103 4.870372 4.354944 4.798742 4.318282 6.098397 3.868491 4.536100 2.440987 5.474779 5.532812 1.391745 2.776626 0.000000 4.543608 2.729177 4.121471 4.743717 4.583989 4.271983 5.248097 3.826752 4.748613 2.440994 4.767211 5.483573 2.781546 1.390431 2.422102 0.000000 5.619914 7.468929 3.084680 4.538409 1.322829 2.220905 1.336441 3.301949 2.500157 3.940625 4.470639 5.014084 4.933644 4.103965 5.859851 5.170806 0.000000 3.985208 1.760022 4.994016 5.045437 5.111400 4.583390 6.002347 4.331565 5.130733 2.798969 5.609174 6.017627 2.392608 2.388605 1.389021 1.388374 5.942228 0.000000 5.550118 6.417584 4.513765 5.611487 2.115050 1.303822 1.367097 4.277330 3.509883 4.172589 5.951041 6.461604 4.729152 4.160421 5.227862 4.712618 2.177692 5.204616 0.000000 2.741612 6.759368 3.333489 2.702756 2.066585 2.568391 4.154340 2.191729 1.086054 2.839641 4.334787 3.903586 3.045579 4.017303 4.289272 5.035482 3.292546 5.125449 3.794444 0.000000 4.206700 7.884677 2.568735 2.615289 2.079663 3.293856 3.924503 2.150658 1.088326 3.487498 3.499603 3.186324 4.246991 4.419832 5.564017 5.698713 2.683462 6.160390 4.170264 1.779971 0.000000 5.195688 6.667330 2.089352 2.771649 4.837785 5.672100 6.060923 2.751217 4.181383 3.143798 1.094346 2.177427 4.260284 3.154860 5.134986 4.250801 5.122390 5.112833 6.331873 4.922190 4.386215 0.000000 6.145801 8.177780 2.058710 3.257394 4.765925 5.899692 5.810424 3.204239 4.170347 4.198771 1.088747 2.199986 5.443691 4.318553 6.507572 5.587455 4.708383 6.549184 6.422372 5.097095 3.950739 1.792811 0.000000 5.041662 8.665806 2.750727 2.086790 4.630731 5.812449 6.310692 2.882486 3.444095 4.245986 2.175028 1.093922 5.082918 5.073409 6.394873 6.387306 5.017807 6.937570 6.687639 4.021129 2.941183 3.072913 2.440150 0.000000 4.743122 7.931712 3.242445 2.062845 5.510504 6.466529 7.248399 3.181823 4.298155 4.027029 2.197001 1.089585 4.670706 4.778009 5.804351 5.892757 6.075376 6.320261 7.424337 4.719432 4.198825 2.441226 2.803917 1.790936 0.000000 4.912548 4.865627 2.313683 3.794782 3.535649 3.838494 4.167824 2.688878 3.702368 2.139166 3.069713 4.143349 3.371001 1.081712 3.858332 2.136700 3.768879 3.367657 4.191406 4.410402 4.391295 2.784633 3.690428 4.904157 4.776297 0.000000 2.789757 2.859740 5.848178 5.057100 5.594915 5.007090 6.933373 4.739611 5.274936 3.417977 6.408434 6.301618 2.152078 3.858121 1.081500 3.402846 6.730919 2.153893 5.949303 4.839838 6.288892 6.076667 7.465593 7.137242 6.486266 4.939829 0.000000 5.625850 2.879136 4.717427 5.644060 5.266585 4.937245 5.564264 4.679624 5.597749 3.418685 5.311103 6.224874 3.863971 2.153532 3.403880 1.082429 5.641489 2.154185 5.130005 5.981810 6.500044 4.711414 5.998749 7.125360 6.626182 2.467416 4.298842 0.000000 6.210079 8.256263 2.970266 4.606009 2.146581 3.260818 2.164619 3.533682 2.873368 4.455493 4.181045 4.777927 5.580015 4.611980 6.603024 5.796334 1.077359 6.676083 3.226887 3.808640 2.676553 4.960503 4.185066 4.622288 5.859065 4.093227 7.513141 6.221328 0.000000 6.148902 6.356427 5.490697 6.551100 3.165716 2.119934 2.163035 5.218137 4.510293 4.894003 6.912216 7.455690 5.282389 4.744315 5.535525 5.017711 3.211025 5.397832 1.077597 4.671357 5.216726 7.204454 7.402231 7.731252 8.386004 4.847072 6.162330 5.318830 4.225660 0.000000 7.274002 7.974981 4.845381 6.529369 3.111592 3.170969 1.015914 5.195114 4.506611 5.454025 6.197929 6.977710 6.370248 5.194950 6.975790 5.906251 2.098845 6.751721 2.137647 5.146651 4.764729 6.689344 6.311777 7.030969 8.017288 4.765009 7.827073 6.068248 2.581006 2.581549 0.000000 C12H12Cl2N3O2(1+) C1 1 C1 1 C1 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31nClClOONN2NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s7;/rC:.6942,-1.6611,2.2662;4.5948,.6385,-.6442;-1.9512,-.6281,-1.3478;-1.4678,-2.2458,.1866;-1.9306,1.3956,.6566;-.9015,2.1514,1.1467;-2.1955,3.3395,-.168;-1.2836,-.8706,-.1223;-2.0184,-.0341,.9494;.2099,-.5369,-.2256;-2.0771,-1.9014,-2.0162;-2.289,-2.8395,-.8451;1.1446,-.8319,.7756;.6761,.1356,-1.3587;2.486,-.4811,.6547;2.0096,.4999,-1.508;-2.711,2.1068,-.1403;2.901,.1853,-.4911;-1.0871,3.335,.6323;-1.5966,-.1911,1.9378;-3.0682,-.3213,.9449;-1.1584,-2.1297,-2.5653;-2.9225,-1.8397,-2.6995;-3.3334,-2.8577,-.5203;-1.9313,-3.8538,-1.0195;-.0266,.3795,-2.144;3.1883,-.7222,1.441;2.3431,1.0181,-2.3979;-3.5855,1.7555,-.6623;-.4669,4.1985,.8081;-2.575,4.1304,-.6805; 0.3911355 0.2521243 0.2057988 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 865 RedAO= T EigKep= 1.05D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.59D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 973 970 970 970 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1699.72509528113 -1699.78670476840 -0.061609487270 -1699.78663535450 0.000069413894 -1699.78716127626 -0.000525921754 -1699.78719778682 -0.000036510562 -1699.78720166952 -0.000003882705 -1699.78720213428 -0.000000464759 -1699.78720216839 -0.000000034105 -1699.78720217363 -0.000000005246 -1699.78720217380 -0.000000000170 -1699.78720217379 0.000000000011 -1699.78720217369 0.000000000102 -1699.78720217391 -0.000000000218 -1699.78720217 13 1.694026091170e+03 -7.497092362235e+03 2.346886887114e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413644062 LenY= 1412684642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT22043S 2024-10-31T00:08:16.000 -101.56979 -101.56970 -19.16504 -19.15949 -14.46764 -14.44118 -14.40078 -10.32117 -10.31757 -10.29412 -10.26383 -10.25891 -10.24963 -10.23609 -10.23390 -10.21734 -10.20836 -10.20390 -10.20229 -9.48480 -9.48442 -7.24868 -7.24826 -7.24009 -7.23971 -7.23949 -7.23927 -1.15787 -1.12128 -1.02412 -1.00239 -0.92456 -0.91798 -0.88834 -0.84832 -0.82585 -0.77711 -0.76642 -0.75286 -0.71108 -0.68528 -0.66376 -0.65301 -0.63588 -0.63360 -0.60181 -0.56386 -0.55438 -0.54187 -0.53627 -0.51650 -0.51053 -0.50308 -0.49880 -0.49230 -0.47684 -0.46639 -0.45374 -0.44371 -0.43390 -0.42830 -0.42643 -0.40350 -0.39128 -0.38338 -0.38013 -0.37527 -0.37176 -0.36881 -0.34586 -0.33664 -0.33566 -0.32868 -0.30856 -0.29298 -0.27882 -0.26762 -0.06563 -0.05214 -0.04738 -0.03688 -0.01966 -0.01135 0.00155 0.00344 0.00826 0.01321 0.02078 0.02394 0.02650 0.02905 0.03487 0.03782 0.04609 0.05269 0.05387 0.05610 0.05675 0.05745 0.06416 0.06819 0.07960 0.08598 0.08639 0.08781 0.09291 0.09815 0.10074 0.10296 0.10540 0.10617 0.10859 0.11186 0.12113 0.12311 0.12425 0.12813 0.13117 0.13534 0.14221 0.14561 0.14633 0.14764 0.15300 0.15706 0.16033 0.16315 0.16724 0.17075 0.17244 0.17445 0.17893 0.18107 0.18248 0.18658 0.19064 0.19377 0.19672 0.19897 0.20508 0.20619 0.20823 0.21011 0.21152 0.21374 0.21764 0.22348 0.22733 0.23161 0.23305 0.23548 0.23715 0.24067 0.25029 0.25129 0.25304 0.25662 0.26122 0.26459 0.26537 0.26810 0.27183 0.27810 0.28579 0.28799 0.29141 0.29346 0.29984 0.30054 0.30275 0.30434 0.30825 0.31467 0.32091 0.32395 0.33029 0.33712 0.33951 0.34707 0.35107 0.35402 0.36127 0.36254 0.36405 0.37055 0.37469 0.37943 0.38519 0.39334 0.40000 0.40177 0.40425 0.40521 0.41318 0.41621 0.42178 0.42877 0.43124 0.43693 0.44208 0.44526 0.44941 0.45260 0.45634 0.46232 0.46479 0.47380 0.47980 0.48414 0.49051 0.49154 0.49466 0.49867 0.50260 0.50465 0.51260 0.51729 0.52380 0.53038 0.53137 0.54069 0.54328 0.54701 0.54964 0.55857 0.55930 0.56053 0.56496 0.57025 0.57626 0.57745 0.58171 0.58750 0.58920 0.59460 0.60324 0.60655 0.61128 0.61663 0.62223 0.62538 0.62798 0.63114 0.63763 0.64083 0.64346 0.64735 0.65205 0.66043 0.66618 0.66968 0.67627 0.67937 0.68534 0.68583 0.69558 0.70014 0.70731 0.71565 0.71939 0.72487 0.73259 0.73506 0.74177 0.74745 0.74971 0.75860 0.76601 0.77483 0.77777 0.78353 0.79173 0.79883 0.80337 0.81854 0.81993 0.83139 0.83971 0.84399 0.85719 0.85760 0.86787 0.87257 0.87523 0.87963 0.89310 0.90191 0.90435 0.91112 0.92072 0.92552 0.93106 0.93223 0.93828 0.95458 0.96222 0.96484 0.97260 0.98116 0.98437 0.98478 0.99852 1.00442 1.00793 1.01957 1.02299 1.03137 1.03778 1.04530 1.05527 1.06929 1.07153 1.08218 1.08303 1.09057 1.09433 1.10495 1.10610 1.11047 1.11917 1.12296 1.12883 1.13273 1.13576 1.13996 1.14446 1.14798 1.15898 1.16276 1.17004 1.17182 1.17756 1.18298 1.18767 1.19298 1.19943 1.20431 1.20969 1.21707 1.21927 1.22805 1.22992 1.23654 1.24214 1.24455 1.25524 1.25915 1.26286 1.26879 1.27369 1.28103 1.28607 1.29440 1.29876 1.30576 1.30746 1.31603 1.32216 1.32702 1.33006 1.33595 1.34427 1.34801 1.35347 1.36258 1.36503 1.37680 1.38540 1.38610 1.39242 1.40172 1.40959 1.41164 1.41750 1.42498 1.43131 1.43916 1.44316 1.45086 1.45579 1.46026 1.46665 1.47562 1.47884 1.49135 1.50039 1.50468 1.51932 1.53102 1.54201 1.54840 1.55845 1.55971 1.56855 1.57766 1.58264 1.60007 1.61590 1.61854 1.62568 1.63178 1.63657 1.64393 1.64925 1.66582 1.66779 1.68241 1.69069 1.70279 1.71119 1.71935 1.73245 1.73875 1.74608 1.75081 1.76085 1.76980 1.78262 1.79347 1.81171 1.81951 1.82723 1.83901 1.85227 1.86293 1.87039 1.88105 1.89143 1.89913 1.91416 1.92644 1.93647 1.94477 1.95017 1.97058 1.98167 1.98587 1.99168 2.00249 2.01726 2.02235 2.02669 2.03545 2.04656 2.06556 2.06686 2.08475 2.08800 2.10261 2.10938 2.12415 2.13306 2.13684 2.15259 2.15743 2.16478 2.18333 2.19669 2.19784 2.20352 2.21388 2.21817 2.22340 2.23420 2.23640 2.25194 2.26220 2.27124 2.27175 2.28999 2.29632 2.31155 2.32273 2.33484 2.33753 2.34469 2.34730 2.36171 2.36703 2.38755 2.39562 2.39922 2.42331 2.43977 2.45318 2.46064 2.48689 2.50025 2.50853 2.52884 2.54825 2.55264 2.57137 2.57938 2.60112 2.61938 2.63563 2.64308 2.65205 2.66767 2.67290 2.68799 2.71007 2.72274 2.73915 2.76417 2.76785 2.78499 2.79738 2.80467 2.80720 2.81536 2.82884 2.83655 2.84180 2.84879 2.85452 2.86203 2.87379 2.88278 2.88661 2.89577 2.90903 2.91604 2.91995 2.93259 2.94845 2.95724 2.96273 2.97048 2.98108 2.98770 3.00025 3.00282 3.01934 3.02493 3.04466 3.05066 3.05444 3.06933 3.07552 3.08824 3.10622 3.11259 3.12928 3.13606 3.13829 3.14638 3.16125 3.16619 3.17727 3.18044 3.20077 3.20845 3.21411 3.22850 3.23684 3.24396 3.25294 3.26689 3.27918 3.29748 3.29912 3.30087 3.31808 3.33094 3.33997 3.34630 3.35134 3.36125 3.36754 3.37246 3.37999 3.39841 3.40806 3.41571 3.42256 3.43543 3.44280 3.45052 3.47754 3.48396 3.49019 3.50087 3.52236 3.53263 3.54391 3.55912 3.57870 3.58796 3.60138 3.60995 3.63354 3.64328 3.65039 3.65263 3.66878 3.67123 3.70355 3.72317 3.72989 3.73859 3.75249 3.76635 3.77444 3.78598 3.79695 3.80212 3.81828 3.82278 3.83882 3.85759 3.87021 3.87830 3.90803 3.91002 3.92755 3.93412 3.94456 3.95500 3.98002 4.01943 4.02469 4.04062 4.04652 4.06667 4.08283 4.08900 4.10315 4.11132 4.11763 4.13919 4.14319 4.14737 4.16189 4.19728 4.21482 4.22978 4.24269 4.24727 4.25740 4.26181 4.28551 4.29376 4.31471 4.32211 4.32474 4.33145 4.34793 4.34990 4.36268 4.36908 4.38047 4.39229 4.39994 4.40891 4.42039 4.43423 4.44468 4.45357 4.47590 4.49074 4.49959 4.51308 4.53291 4.54209 4.55153 4.56482 4.57016 4.59446 4.60086 4.61397 4.62226 4.64580 4.66991 4.69459 4.70641 4.74115 4.75114 4.78663 4.80470 4.81985 4.82719 4.84551 4.85395 4.88040 4.91835 4.92556 4.94050 4.99685 5.02672 5.05369 5.07396 5.08359 5.14300 5.14480 5.16714 5.18635 5.20199 5.21742 5.24121 5.25755 5.25913 5.27068 5.28356 5.28773 5.33317 5.34366 5.39562 5.40329 5.43283 5.47245 5.49287 5.50693 5.53682 5.54042 5.56531 5.57236 5.60175 5.62642 5.64493 5.68293 5.71842 5.75175 5.76829 5.77261 5.79506 5.82188 5.85453 5.86984 5.88339 5.91341 5.92715 5.93860 5.95731 6.00551 6.01264 6.08824 6.13802 6.15340 6.17123 6.20173 6.36786 6.40483 6.45807 6.52212 6.55268 6.60954 6.66557 6.67450 7.08770 7.10808 7.12467 7.15027 7.17590 7.19180 7.22376 7.25677 7.26122 7.26712 7.28531 7.29331 7.31792 7.32061 7.33431 7.38123 7.39172 7.39785 7.41663 7.44066 7.44486 7.47811 7.50824 7.52691 7.54224 7.58177 7.61322 7.61478 7.63524 7.66926 7.72983 7.76622 7.80901 7.83728 7.83918 7.85869 7.88921 7.90084 7.91764 7.93423 7.93903 7.97155 8.01073 8.02790 8.10589 8.13707 8.18545 8.23033 8.26122 8.28089 8.31003 8.34448 8.37791 8.40225 8.44642 8.61903 8.66274 8.67661 8.80815 9.34795 10.02336 10.09536 10.13827 10.33631 10.43994 10.47266 10.49419 10.56322 10.60758 10.71485 10.74282 10.93194 10.95745 11.16698 11.21917 11.46824 12.27692 14.47097 14.50198 14.51951 14.57867 14.59921 14.61026 14.87762 14.93229 15.01641 15.26760 23.99704 24.34350 24.39050 24.46675 24.50238 24.91114 24.94192 24.96727 25.09099 25.33028 25.38614 25.76549 26.02780 26.22035 27.08013 27.27294 28.15658 28.46208 36.08978 36.21391 36.29837 50.32062 50.32282 216.03307 216.12454 1-A. 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.702858 -0.369422 -0.740967 -0.724940 -0.343402 -0.545288 -0.752869 1.286589 -0.064137 1.135413 0.003245 0.001292 0.672442 -0.400111 -1.363389 -0.995868 0.706436 1.238223 0.594209 0.193300 0.194790 0.176230 0.168706 0.167177 0.171946 0.189592 0.168139 0.170867 0.269118 0.241817 0.253720 1.00000 -13.8620 10.3745 -4.0645 17.7850 -87.4014 -69.3409 -113.9786 -20.0859 7.3258 2.4238 2.8389 20.8993 -23.7383 -20.0859 7.3258 2.4238 -163.3585 178.3376 -20.5767 -122.8434 46.2394 -10.4540 -18.3038 -3.6360 -33.4024 -3.3208 -3614.6402 -1332.2271 -1106.3898 -169.5202 118.0321 -294.5665 17.7157 21.6005 -11.0970 -741.7386 -786.2198 -521.5661 -30.1074 98.6987 21.0245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-HAMILTON35 APULGAR 2024-10-31T00:00:00.000 0 Single Point azaconazole CONF12 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.7872022 RMSD=1.964e-09 Dipole=5.3807278,1.4024858,4.2474566 Quadrupole=1.8257539,1.8411547,-3.6669085,6.9869575,16.2795532,14.514684 PG=C01 [X(C12H12Cl2N3O2)] 0 -0.3809598801 0.2055355333 -2.8229382289 0 -4.5287770598 0.6665310951 0.5765108728 0 1.7694102475 -1.6204496895 0.8058489865 0 1.4245098618 -1.8355815139 -1.439058288 0 2.1472664573 1.1922450222 0.5620271839 0 1.2420262948 2.2170050128 0.5909724893 0 2.3961207937 2.132018217 2.4551348169 0 1.272814042 -0.9491469595 -0.3383623111 0 2.1984805899 0.2667024221 -0.5686234066 0 -0.199703825 -0.558456216 -0.1601135419 0 1.7285034932 -3.0336065226 0.5140372782 0 2.0552989803 -3.0477255844 -0.9656793127 0 -0.9952955483 -0.032429527 -1.1864884107 0 -0.7867372096 -0.6903629496 1.1014125461 0 -2.3190334183 0.3400735719 -0.9722119614 0 -2.10609181 -0.3264014036 1.3466340235 0 2.8424575927 1.1344027629 1.6859661685 0 -2.8577409728 0.1886595595 0.2991048578 0 1.4157579227 2.7782131308 1.7549378866 0 1.9152978367 0.8221740357 -1.4578765357 0 3.219496524 -0.0966291538 -0.6684705266 0 0.7293559167 -3.4304380241 0.7185402612 0 2.4689439948 -3.5274137732 1.1411508489 0 3.1330337317 -2.9974486573 -1.1463049084 0 1.6216310027 -3.8878539782 -1.5072626784 0 -0.1920360476 -1.0893676807 1.9121083162 0 -2.9130166688 0.7417495223 -1.7818302219 0 -2.5354437389 -0.4420666203 2.3335138751 0 3.6124045255 0.4207607375 1.9280402826 0 0.8751206336 3.633997843 2.1244762093 0 2.740326086 2.3670973389 3.3816026914