Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF5 octanol EM64L-G16RevC.01 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2639498/Gau-25340.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2639498/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF5/o #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 propiconazole_RR CONF5 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 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 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 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 0 0 0 1 1 1 1 1 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 -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 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7317 1.7282 1.3929 1.4278 1.3963 1.4178 1.335 1.4396 1.3364 1.3074 1.3106 1.3484 1.5322 1.5293 1.537 1.5177 1.093 1.096 1.0895 1.5249 1.0947 1.0958 1.0873 1.0904 1.3931 1.391 1.522 1.0921 1.0928 1.3862 1.3844 1.0811 1.0909 1.091 1.0921 1.3836 1.0812 1.3827 1.081 1.0786 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.4642 106.6101 121.2183 109.8461 128.7711 102.6731 102.6164 105.599 108.3943 112.2475 108.1002 110.6474 111.5892 103.3977 112.488 106.9101 112.8688 110.5979 110.2515 104.1284 111.1652 108.5262 111.6311 113.0616 108.2776 115.2288 109.1485 107.1056 109.4315 109.4287 106.0912 111.565 107.8537 109.4048 110.8015 109.1303 108.0072 123.2528 119.6247 117.0758 114.3877 109.6055 107.8799 109.7493 108.9813 105.8732 121.8745 116.1898 121.9266 122.2948 119.6245 118.0807 110.8183 112.4115 111.5369 106.9045 107.3653 107.5421 118.9739 120.3126 120.7121 118.7698 120.173 121.0572 110.0081 123.2298 126.7583 119.1699 119.9026 120.9266 114.8536 121.8202 123.3256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 30.533 146.1765 -90.1142 -13.5768 108.4947 -130.3466 -35.6145 -151.459 86.0721 26.2072 -94.1295 146.8953 176.1975 0.4704 -94.4672 27.4357 144.6807 80.3755 -157.7215 -40.4766 -0.5624 -179.8879 -175.8745 4.8 -0.2402 179.473 0.381 179.6768 -0.0828 -179.7911 175.0429 54.8579 -63.9449 -70.9514 168.8637 50.0608 50.9395 -69.2455 171.9517 -47.9669 134.5918 -165.6522 16.9066 73.939 -103.5023 -7.7021 112.3206 -125.3005 -129.5183 -9.4956 112.8832 106.4367 -133.5405 -11.1617 60.7176 -62.849 -177.2952 177.2544 53.6879 -60.7583 -58.5104 177.923 63.4768 61.2127 -62.5205 -177.3541 -175.3705 60.8964 -53.9373 -59.5161 176.7508 61.9171 -0.7205 -179.5837 176.7815 -2.0816 179.2204 -0.7279 1.6234 -178.3249 174.1204 -66.321 54.5603 -62.2236 57.335 178.2163 53.295 172.8536 -66.2651 -177.8486 1.7226 1.0755 -179.3533 -0.1654 179.88 179.7837 -0.1709 -179.8712 0.4806 0.5594 -179.0888 179.4309 -0.9234 -0.615 179.0307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2223.7736438519 39 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= 602 RedAO= T EigKep= 2.01D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.03D-07 NBFU= 599 Berny optimization. local minimum Step number 21 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00224 0.00367 0.00407 0.00426 0.00541 0.01118 0.01529 0.01704 0.01909 0.02216 0.02268 0.02284 0.02291 0.02304 0.02306 0.02326 0.02635 0.02647 0.03397 0.03498 0.03751 0.04134 0.04535 0.04598 0.04833 0.04875 0.04986 0.05424 0.05492 0.05598 0.05746 0.05791 0.06749 0.07356 0.07906 0.08658 0.08768 0.09465 0.09764 0.10780 0.11151 0.11917 0.12381 0.12387 0.12951 0.14968 0.15568 0.15787 0.15930 0.15996 0.15998 0.16012 0.16025 0.16040 0.16070 0.19165 0.20128 0.21921 0.21994 0.22249 0.22479 0.23162 0.23360 0.24093 0.24789 0.25008 0.25367 0.26722 0.27949 0.29117 0.29986 0.30195 0.30287 0.31228 0.32424 0.32818 0.34131 0.34149 0.34323 0.34477 0.34524 0.34594 0.34689 0.34715 0.34755 0.34866 0.34939 0.35159 0.35814 0.35854 0.35917 0.36138 0.36178 0.37461 0.38273 0.39951 0.40704 0.41801 0.43678 0.44648 0.45911 0.48051 0.48414 0.48985 0.49781 0.52283 0.53459 0.56042 0.61073 0.64790 -1.32925646e-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 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33514 3.32981 2.66951 2.74926 2.67751 2.71846 2.57153 2.74522 2.54372 2.49578 2.50374 2.57443 2.90496 2.90905 2.91240 2.87784 2.06202 2.06888 2.05826 2.89884 2.07015 2.07493 2.05429 2.05890 2.64602 2.64142 2.89368 2.06866 2.07032 2.63145 2.62671 2.04434 2.06795 2.06746 2.07064 2.62418 2.04389 2.62340 2.04514 2.03810 2.03981 1.89283 1.85293 2.12057 1.91202 2.24724 1.79326 1.79717 1.83854 1.87630 1.96425 1.88009 1.93541 1.96282 1.80589 1.94286 1.84761 1.98400 1.93437 1.94014 1.81978 1.92342 1.87944 1.94616 1.97904 1.91266 2.00018 1.88729 1.87452 1.91363 1.91720 1.86598 1.95675 1.88710 1.90613 1.92299 1.88111 1.90946 2.16048 2.07690 2.04491 1.99540 1.90021 1.88553 1.91594 1.90509 1.85641 2.13344 2.02184 2.12771 2.13504 2.07036 2.07778 1.93425 1.95333 1.94014 1.87256 1.87952 1.88080 2.07139 2.10236 2.10939 2.06748 2.10595 2.10975 1.92220 2.14211 2.21888 2.07565 2.08794 2.11958 2.00008 2.12723 2.15587 0.51217 2.51363 -1.59873 -0.19344 1.94388 -2.22899 -0.63555 -2.63439 1.49411 0.50064 -1.58988 2.60780 3.06946 0.00846 -1.64526 0.47799 2.55429 1.39889 -2.76105 -0.68475 -0.00948 3.13312 -3.06293 0.07967 -0.00492 3.13165 0.00599 -3.13666 -0.00051 -3.13699 3.10618 1.00363 -1.07875 -1.20340 2.97723 0.89485 0.93450 -1.16805 3.03275 -0.85479 2.33364 -2.90925 0.27918 1.26755 -1.82721 -0.18665 1.88847 -2.22586 -2.29634 -0.22123 1.94763 1.78675 -2.42132 -0.25246 1.04913 -1.09091 -3.09895 3.08011 0.94008 -1.06797 -1.00603 3.13712 1.12907 1.11456 -1.03496 -3.04410 -3.04289 1.09077 -0.91837 -0.99722 3.13645 1.12731 -0.00162 -3.12090 3.09393 -0.02534 3.11848 -0.02038 0.02064 -3.11823 3.06210 -1.13155 0.97253 -1.08008 1.00945 3.11352 0.94835 3.03788 -1.14123 -3.10717 0.02397 0.01345 -3.13859 -0.00411 3.14057 3.13475 -0.00376 3.13890 0.00427 0.00780 -3.12683 3.13977 -0.00883 -0.00491 3.12967 -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 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-0.01510 -0.01575 -0.01540 0.00147 0.00205 0.00181 0.00080 0.00138 0.00115 0.00072 0.00130 0.00107 -0.00006 -0.00022 -0.00015 -0.00100 -0.00116 -0.00108 -0.00071 -0.00087 -0.00080 0.00114 0.00181 -0.00067 -0.00000 -0.00184 -0.00146 -0.00012 0.00026 0.00055 0.00059 0.00055 0.00068 0.00072 0.00068 0.00067 0.00070 0.00067 0.00077 0.00032 0.00014 -0.00032 0.00010 0.00036 -0.00028 -0.00002 -0.00037 -0.00017 0.00008 0.00029 0.00026 0.00005 -0.00000 -0.00021 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00004 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00004 -0.00004 -0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00003 0.00002 -0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00016 0.00014 0.00018 -0.00027 -0.00026 -0.00028 0.00003 0.00007 0.00001 -0.00019 -0.00021 -0.00019 0.00008 -0.00001 0.00028 0.00034 0.00034 0.00040 0.00045 0.00045 0.00001 0.00001 -0.00009 -0.00009 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00007 0.00001 0.00002 0.00005 -0.00001 0.00000 0.00007 0.00000 0.00002 -0.00006 -0.00014 -0.00004 -0.00012 -0.00006 -0.00014 0.00028 0.00028 0.00028 0.00024 0.00024 0.00024 0.00026 0.00026 0.00026 -0.00010 -0.00013 -0.00012 -0.00009 -0.00012 -0.00011 -0.00009 -0.00012 -0.00011 -0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00009 -0.00009 -0.00002 -0.00001 0.00008 0.00007 0.00000 -0.00000 0.00007 0.00006 0.00007 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 3.33513 3.32980 2.66950 2.74925 2.67749 2.71847 2.57154 2.74520 2.54371 2.49578 2.50375 2.57443 2.90496 2.90907 2.91241 2.87784 2.06201 2.06888 2.05826 2.89885 2.07014 2.07494 2.05429 2.05890 2.64602 2.64142 2.89367 2.06866 2.07032 2.63145 2.62672 2.04434 2.06795 2.06746 2.07064 2.62418 2.04389 2.62340 2.04514 2.03810 2.03981 1.89281 1.85295 2.12057 1.91202 2.24726 1.79326 1.79717 1.83853 1.87627 1.96424 1.88009 1.93540 1.96287 1.80588 1.94290 1.84760 1.98400 1.93439 1.94011 1.81981 1.92341 1.87942 1.94617 1.97904 1.91266 2.00019 1.88732 1.87448 1.91362 1.91720 1.86598 1.95678 1.88713 1.90610 1.92300 1.88108 1.90946 2.16048 2.07690 2.04491 1.99541 1.90021 1.88552 1.91594 1.90508 1.85642 2.13344 2.02184 2.12771 2.13504 2.07037 2.07777 1.93425 1.95334 1.94014 1.87255 1.87952 1.88080 2.07139 2.10235 2.10939 2.06748 2.10596 2.10974 1.92220 2.14212 2.21887 2.07565 2.08794 2.11957 2.00008 2.12723 2.15586 0.51234 2.51378 -1.59855 -0.19371 1.94362 -2.22927 -0.63552 -2.63432 1.49412 0.50045 -1.59009 2.60762 3.06954 0.00845 -1.64497 0.47833 2.55463 1.39929 -2.76060 -0.68430 -0.00947 3.13313 -3.06301 0.07958 -0.00492 3.13166 0.00598 -3.13667 -0.00051 -3.13699 3.10626 1.00364 -1.07872 -1.20335 2.97722 0.89485 0.93457 -1.16805 3.03277 -0.85484 2.33350 -2.90929 0.27906 1.26749 -1.82735 -0.18637 1.88875 -2.22558 -2.29610 -0.22099 1.94787 1.78702 -2.42105 -0.25220 1.04902 -1.09104 -3.09908 3.08002 0.93996 -1.06808 -1.00612 3.13700 1.12896 1.11454 -1.03500 -3.04413 -3.04287 1.09078 -0.91835 -0.99720 3.13645 1.12732 -0.00171 -3.12099 3.09392 -0.02536 3.11856 -0.02031 0.02064 -3.11823 3.06217 -1.13148 0.97260 -1.08000 1.00953 3.11361 0.94843 3.03796 -1.14115 -3.10716 0.02400 0.01346 -3.13857 -0.00410 3.14057 3.13476 -0.00375 3.13892 0.00428 0.00780 -3.12684 3.13975 -0.00884 -0.00492 3.12967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001569 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.884168e-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 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7649 1.7621 1.4126 1.4548 1.4169 1.4385 1.3608 1.4527 1.3461 1.3207 1.3249 1.3623 1.5372 1.5394 1.5412 1.5229 1.0912 1.0948 1.0892 1.534 1.0955 1.098 1.0871 1.0895 1.4002 1.3978 1.5313 1.0947 1.0956 1.3925 1.39 1.0818 1.0943 1.0941 1.0957 1.3887 1.0816 1.3882 1.0822 1.0785 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.4509 106.1652 121.4999 109.5506 128.7576 102.7464 102.9705 105.3403 107.5042 112.5431 107.7214 110.8909 112.4613 103.4697 111.3176 105.8605 113.6751 110.8315 111.1616 104.2659 110.204 107.6839 111.5065 113.3907 109.5876 114.6017 108.1337 107.4021 109.6428 109.8473 106.9128 112.1135 108.1231 109.2134 110.1789 107.7799 109.4041 123.7864 118.9975 117.1648 114.3279 108.8738 108.033 109.7752 109.1537 106.3646 122.237 115.8431 121.9085 122.3288 118.6231 119.0479 110.8246 111.9173 111.1616 107.2898 107.6886 107.7619 118.6819 120.4563 120.859 118.4578 120.6623 120.8796 110.1337 122.734 127.1323 118.9259 119.63 121.4429 114.5961 121.8812 123.522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.7704 -179.8282 -0.2353 179.9414 179.6078 -0.2155 179.846 0.2449 0.4471 -179.1539 179.8956 -0.506 -0.2815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0503154388 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325870 0.000000 2.972813 6.727122 0.000000 4.512676 6.647602 2.221674 0.000000 4.230860 6.480383 3.649628 2.935939 0.000000 4.113310 5.838821 4.446528 4.005708 1.334953 0.000000 6.128901 6.895087 5.630995 4.284979 2.168416 2.238160 0.000000 3.151974 6.050178 1.392919 1.396290 2.457954 3.293706 4.302415 0.000000 4.086447 7.111126 1.427760 2.331551 4.688235 5.577800 6.437974 2.288766 0.000000 4.907105 6.937181 2.327594 1.417770 4.311375 5.302878 5.654138 2.256429 1.536965 0.000000 4.127139 6.657654 2.449414 3.522468 5.750209 6.416772 7.460221 3.299578 1.517717 2.545347 0.000000 3.440867 6.763970 2.373771 2.372045 1.439593 2.417986 3.570662 1.532200 3.555526 3.553967 4.692408 0.000000 2.736299 4.521473 2.427348 2.407139 2.881110 3.143076 4.377840 1.529304 3.117937 3.017763 3.508467 2.531949 0.000000 3.983027 7.220579 3.037697 4.733843 6.548584 7.098416 8.451437 4.185607 2.569373 3.931407 1.524893 5.347188 4.373474 0.000000 1.731738 3.975273 2.993901 3.711172 3.664699 3.514050 5.222696 2.572108 3.840657 4.161514 3.855326 3.260469 1.393060 4.285455 0.000000 3.997704 3.977994 3.583905 2.736100 3.334091 3.500623 4.146307 2.525261 3.910153 3.297784 4.194868 3.468247 1.391048 5.299005 2.374805 0.000000 5.056866 8.731119 3.710633 5.442067 7.353230 8.051752 9.327888 5.035693 3.132876 4.565731 2.560943 6.022020 5.570674 1.522004 5.596037 6.549857 0.000000 2.653198 2.689206 4.324297 4.823326 4.636227 4.183824 5.810346 3.849472 4.994238 5.194682 4.725021 4.516391 2.429946 5.108514 1.386214 2.760344 6.539852 0.000000 4.495110 2.698346 4.759528 4.111299 4.371307 4.166361 4.845178 3.818515 5.052874 4.526742 5.016293 4.668071 2.430955 6.001364 2.765899 1.384443 7.388584 2.406833 0.000000 5.500722 7.064401 4.532344 3.174968 1.336366 2.186156 1.310590 3.268483 5.315879 4.580182 6.465213 2.503545 3.723582 7.453003 4.727040 3.749156 8.213522 5.582062 4.765471 0.000000 3.949158 1.728169 5.041222 4.967539 4.922569 4.465908 5.635615 4.322041 5.493311 5.329383 5.228511 5.085550 2.793380 5.899068 2.386246 2.381454 7.365696 1.383615 1.382733 5.587443 0.000000 5.348428 6.121291 5.514465 4.624942 2.063259 1.307350 1.348447 4.236297 6.504911 5.967205 7.370293 3.447219 4.015644 8.196053 4.528462 3.950849 9.174394 4.981323 4.448149 2.075566 4.938441 0.000000 4.796662 8.194820 2.034976 2.979126 5.293699 6.292975 7.079049 3.067679 1.093048 2.176940 2.155614 4.056198 4.124422 2.821154 4.810735 4.948515 2.807010 6.014812 6.130774 5.868773 6.574135 7.232244 0.000000 5.152827 6.314096 3.033669 2.081701 4.799245 5.622463 5.924299 2.815626 2.192149 1.096036 2.566737 4.239935 3.026559 4.079908 4.127011 2.938005 4.933065 4.914761 3.960968 5.017893 4.829585 6.191898 2.988192 0.000000 5.907880 7.937595 3.131745 2.044144 4.929875 6.047759 6.109305 3.138771 2.204767 1.089452 3.251324 4.207782 4.057438 4.584640 5.236097 4.234323 4.932577 6.276964 5.461136 4.986789 6.356426 6.613709 2.356606 1.771208 0.000000 3.800967 5.594140 2.726721 3.510597 5.517208 6.012825 7.090196 3.191017 2.142832 2.731582 1.094678 4.657143 2.917743 2.152738 3.174061 3.435334 3.489674 3.835935 4.065603 6.238715 4.222144 6.907489 3.053877 2.409222 3.629586 0.000000 5.212845 7.241815 3.360171 4.011134 6.546460 7.287614 8.117004 4.114644 2.117189 2.755691 1.095764 5.545178 4.347568 2.153511 4.818865 4.794048 2.806333 5.581666 5.567458 7.112182 5.906162 8.151604 2.471920 2.595047 3.176377 1.750414 0.000000 2.802067 6.786354 2.606366 3.312759 2.052918 2.520452 4.187703 2.170984 3.987636 4.327320 4.948402 1.087314 2.861201 5.309510 3.109145 4.006488 5.978539 4.354669 5.040509 3.311098 5.170982 3.749132 4.454274 4.984020 5.054705 4.911038 5.915637 0.000000 4.281004 7.813915 2.652673 2.542654 2.074687 3.239729 3.953443 2.152097 3.666917 3.650398 5.010370 1.090359 3.463770 5.655573 4.268266 4.328666 6.075524 5.564956 5.609554 2.734193 6.119755 4.102924 3.887637 4.527702 4.047180 5.185262 5.766387 1.761856 0.000000 3.034964 6.855586 2.760569 4.735753 6.068943 6.488369 8.057367 3.890219 2.842990 4.242274 2.153052 4.861220 4.002702 1.092121 3.661927 5.109107 2.152339 4.529387 5.782578 7.109734 5.516216 7.660860 3.202725 4.476437 5.024015 2.485633 3.055802 4.630274 5.265747 0.000000 4.480916 7.088250 3.998024 5.546376 7.357148 7.797113 9.183874 5.012947 3.479406 4.674772 2.131410 6.242067 4.930027 1.092848 4.682978 5.714448 2.143090 5.242260 6.200124 8.262686 5.968817 8.867754 3.810002 4.598727 5.344279 2.414991 2.467370 6.180823 6.642546 1.743539 0.000000 4.874100 4.818235 3.858266 2.361158 3.354902 3.788750 3.849162 2.709596 3.982716 2.978005 4.482522 3.608556 2.142533 5.766377 3.362015 1.081071 6.886536 3.841190 2.120005 3.396319 3.352386 4.013395 4.931127 2.611016 3.721379 3.867144 4.913546 4.381173 4.272836 5.715964 6.250268 0.000000 5.392625 9.228160 4.538418 6.424311 8.120069 8.727985 10.156104 5.883542 4.151068 5.618873 3.497756 6.768141 6.334501 2.164886 6.159927 7.377751 1.090891 7.022949 8.131279 9.066097 7.953998 9.906224 3.840343 5.964509 6.016789 4.300062 3.771518 6.578518 6.846734 2.512384 2.445210 7.806130 0.000000 4.990837 9.092829 3.315168 5.084594 6.872117 7.664849 8.887732 4.690986 2.910315 4.362885 2.900626 5.480369 5.493343 2.184730 5.637006 6.558873 1.091034 6.743782 7.545631 7.712331 7.608745 8.794342 2.319223 4.957759 4.637881 3.894506 3.264902 5.439332 5.376945 2.505394 3.068157 6.822225 1.752873 0.000000 5.986708 9.239446 4.339095 5.746733 7.969670 8.751432 9.844183 5.586572 3.435723 4.665751 2.800053 6.678520 6.143203 2.174787 6.320149 6.966474 1.092145 7.221236 7.806731 8.706940 7.903745 9.804117 2.995380 4.949464 4.848080 3.782006 2.602877 6.773963 6.667126 3.070684 2.538882 7.183612 1.758979 1.761087 0.000000 2.766930 2.837918 5.011562 5.794275 5.445137 4.863065 6.658654 4.716560 5.732930 6.119095 5.323937 5.269605 3.405481 5.429713 2.145542 3.841472 6.846230 1.081159 3.388119 6.476734 2.147391 5.701432 6.700169 5.865382 7.208185 4.475419 6.207807 4.918150 6.312032 4.740704 5.443717 4.922310 7.174386 7.111655 7.597874 0.000000 5.575807 2.859789 5.667119 4.711751 5.035733 4.833286 5.097375 4.667603 5.820183 5.083080 5.776752 5.495825 3.404119 6.864581 3.846821 2.142365 8.239190 3.390406 1.081023 5.181993 2.150079 4.850212 6.880974 4.392721 5.903504 4.821427 6.182794 5.968342 6.377329 6.742830 7.009958 2.436734 9.019231 8.422011 8.564774 4.287108 0.000000 6.090247 7.800189 4.584243 2.951370 2.128127 3.213068 2.138419 3.438787 5.159651 4.275825 6.433410 2.838717 4.184955 7.506811 5.345112 4.183630 8.128310 6.294969 5.325946 1.078573 6.274668 3.133291 5.574470 4.808736 4.454397 6.339096 6.959573 3.799360 2.706303 7.291574 8.365119 3.611662 9.041196 7.570314 8.517168 7.237580 5.680768 0.000000 5.883372 6.030305 6.431219 5.618258 3.103257 2.088290 2.140395 5.172725 7.438122 6.919255 8.195921 4.432656 4.737404 8.978068 5.048107 4.563875 10.029519 5.246067 4.767599 3.117126 5.109374 1.079007 8.212667 7.052908 7.605740 7.645034 8.993061 4.596168 5.135580 8.395127 9.580557 4.718352 10.719821 9.699232 10.688047 5.850530 5.067202 4.145878 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2762705 0.2191144 0.1552831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.384049 0.000000 3.041370 6.805826 0.000000 4.588051 6.704794 2.249915 0.000000 4.316593 6.589633 3.680406 2.941957 0.000000 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4.276137 2.531751 3.952753 3.302317 4.287643 3.501136 1.397780 5.399640 2.387781 0.000000 5.224002 8.973918 3.744843 5.488587 7.415585 8.187763 9.409564 5.097418 3.161497 4.600333 2.575518 6.050036 5.682504 1.531269 5.758277 6.656857 0.000000 2.682620 2.720337 4.377072 4.864585 4.721378 4.284393 5.952419 3.874566 5.092593 5.239433 4.872888 4.551667 2.441488 5.290270 1.392506 2.775252 6.740031 0.000000 4.543588 2.729619 4.795045 4.128386 4.457801 4.254609 4.997353 3.832932 5.113379 4.538713 5.137428 4.706689 2.442116 6.146527 2.781412 1.389997 7.535695 2.422155 0.000000 5.599834 7.211344 4.558573 3.175153 1.346077 2.211252 1.324924 3.298312 5.337427 4.601570 6.541048 2.524007 3.812435 7.504461 4.823619 3.860816 8.251028 5.694663 4.890353 0.000000 3.984253 1.762060 5.083478 4.993118 5.005271 4.556058 5.784953 4.337496 5.574250 5.355863 5.371379 5.117928 2.799292 6.077344 2.392402 2.387113 7.551580 1.388655 1.388242 5.705443 0.000000 5.482422 6.279368 5.588897 4.647292 2.095018 1.320707 1.362328 4.288862 6.587517 6.017866 7.517399 3.491479 4.120153 8.338839 4.654053 4.066601 9.311244 5.122219 4.583053 2.102764 5.077416 0.000000 4.902907 8.313235 2.043265 2.967914 5.272078 6.325748 7.055844 3.075511 1.091172 2.182191 2.170163 4.029597 4.164842 2.826962 4.887809 4.973212 2.842365 6.108021 6.179145 5.818908 6.648384 7.254033 0.000000 5.176860 6.330600 3.023965 2.087073 4.812355 5.647852 5.962039 2.801785 2.193389 1.094806 2.594976 4.236022 3.003633 4.109985 4.114564 2.901123 4.982424 4.906402 3.932630 5.045914 4.810273 6.229758 3.011769 0.000000 5.999576 7.978758 3.173614 2.051257 4.940018 6.079400 6.098277 3.169006 2.212320 1.089185 3.263955 4.237720 4.079864 4.601587 5.279036 4.221512 4.965600 6.316071 5.451493 4.973901 6.368026 6.629496 2.375352 1.784504 0.000000 3.873976 5.779212 2.709793 3.558262 5.611904 6.156513 7.239211 3.225991 2.134878 2.739835 1.095475 4.688919 3.001081 2.164028 3.273848 3.535869 3.506118 3.970967 4.197613 6.345310 4.366984 7.078451 3.055401 2.415248 3.631403 0.000000 5.326437 7.429584 3.381901 4.068752 6.627899 7.419536 8.229823 4.172404 2.127202 2.786794 1.098006 5.586713 4.441385 2.168524 4.935727 4.888836 2.808739 5.726288 5.689607 7.189303 6.049127 8.295853 2.502508 2.658035 3.196583 1.762252 0.000000 2.821139 6.821615 2.615577 3.327436 2.067503 2.558163 4.225618 2.167432 4.017961 4.352699 4.980002 1.087086 2.859890 5.313668 3.111189 4.014848 6.024529 4.361938 5.053728 3.334444 5.176106 3.796659 4.451610 4.966667 5.093659 4.926177 5.953845 0.000000 4.308336 7.870853 2.614755 2.537995 2.083060 3.279324 3.981079 2.138462 3.629274 3.646877 4.980211 1.089520 3.475166 5.582814 4.284239 4.351703 6.021113 5.589516 5.640160 2.744209 6.143571 4.146419 3.794964 4.506661 4.057054 5.160972 5.745870 1.776455 0.000000 3.148928 7.110110 2.688410 4.725350 6.090944 6.591701 8.128565 3.877471 2.808317 4.222248 2.153584 4.816649 4.072817 1.094688 3.798950 5.195765 2.162727 4.728213 5.927430 7.124709 5.705829 7.781621 3.152600 4.467044 5.001984 2.498306 3.064447 4.588369 5.138467 0.000000 4.536650 7.325608 3.969020 5.586534 7.415429 7.918866 9.299990 5.033695 3.487038 4.702813 2.143346 6.235694 5.003202 1.095567 4.784852 5.813600 2.155437 5.401733 6.347742 8.327490 6.142847 9.017067 3.833568 4.641877 5.376787 2.422501 2.504558 6.160375 6.567050 1.753401 0.000000 4.911733 4.865422 3.851010 2.336222 3.409764 3.844513 3.962487 2.691789 3.980664 2.946292 4.533681 3.622851 2.138433 5.821163 3.368757 1.081818 6.940816 3.857029 2.136038 3.493007 3.366350 4.104981 4.907502 2.557494 3.667545 3.933976 4.971236 4.375856 4.279223 5.749869 6.315411 0.000000 5.534525 9.491971 4.545413 6.456358 8.158007 8.845124 10.221229 5.923037 4.170036 5.648036 3.516293 6.764682 6.433705 2.175718 6.312325 7.482736 1.094314 7.227021 8.285747 9.081810 8.150455 10.028586 3.861385 6.013008 6.047499 4.321467 3.790088 6.589424 6.756671 2.522192 2.465816 7.858984 0.000000 5.201276 9.321915 3.361712 5.103085 6.918690 7.791829 8.932959 4.749295 2.917549 4.365063 2.896619 5.509340 5.602045 2.189156 5.810764 6.646828 1.094054 6.947558 7.672254 7.715937 7.783029 8.907660 2.311736 4.971598 4.630921 3.898745 3.233534 5.509017 5.317729 2.512836 3.078420 6.846237 1.762421 0.000000 6.148749 9.459492 4.405944 5.827384 8.059308 8.903747 9.948553 5.676140 3.494272 4.732831 2.817160 6.741322 6.263193 2.181018 6.475854 7.077941 1.095737 7.404413 7.946962 8.774405 8.074455 9.956751 3.090373 5.029927 4.920927 3.792759 2.605359 6.849364 6.659508 3.080080 2.541942 7.250338 1.768284 1.768900 0.000000 2.788489 2.862293 5.071426 5.840105 5.527208 4.961097 6.797442 4.745316 5.843123 6.171575 5.481684 5.304411 3.418392 5.634413 2.153071 3.856797 7.076661 1.081578 3.402941 6.584976 2.153821 5.840136 6.811481 5.863228 7.258465 4.610523 6.362954 4.926982 6.336812 4.974447 5.622408 4.938549 7.415047 7.352579 7.803989 0.000000 5.625445 2.878674 5.702690 4.728360 5.125575 4.917379 5.260002 4.685193 5.874469 5.091278 5.893549 5.540186 3.419604 7.007846 3.863620 2.153524 8.379616 3.403774 1.082240 5.316898 2.154215 4.984370 6.923610 4.369528 5.883894 4.952764 6.302741 5.987177 6.416671 6.885631 7.163650 2.467228 9.171121 8.535067 8.698230 4.298782 0.000000 6.168221 7.936110 4.582622 2.940694 2.131941 3.237394 2.154950 3.454773 5.143296 4.279049 6.466404 2.848799 4.257332 7.507138 5.421678 4.283033 8.108225 6.388997 5.438646 1.078515 6.377448 3.160873 5.481901 4.832824 4.423816 6.407560 6.996193 3.812713 2.703827 7.250509 8.384345 3.704265 8.997484 7.508370 8.534023 7.327150 5.809705 0.000000 6.030504 6.208691 6.514995 5.640625 3.136154 2.101264 2.155298 5.227682 7.532714 6.971840 8.363329 4.478919 4.844263 9.150792 5.184795 4.680232 10.195077 5.405192 4.911923 3.144714 5.266998 1.079422 8.247997 7.091249 7.619946 7.837630 9.156104 4.648488 5.181980 8.553027 9.761852 4.809305 10.876224 9.840589 10.863540 6.012201 5.209821 4.174501 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2680712 0.2123066 0.1503755 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2196.1113874832 39 39 39 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 -0.0490984350 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2200.3956101245 39 39 39 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 -0.0499962881 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2199.5219704012 39 39 39 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 -0.0495483406 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2197.3331990489 39 39 39 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 -0.0494220305 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2197.6818195846 39 39 39 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 -0.0494354046 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2198.1447926221 39 39 39 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 -0.0494652990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2198.1154700031 39 39 39 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 -0.0494641836 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2197.7741584186 39 39 39 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 -0.0494371385 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2196.8097807503 39 39 39 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 -0.0493602926 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2197.9897747858 39 39 39 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 -0.0494542028 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2197.5407445377 39 39 39 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 -0.0494237683 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2197.9073845730 39 39 39 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 -0.0494486983 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2196.7678276773 39 39 39 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 -0.0493566144 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2196.8142533305 39 39 39 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 -0.0493588692 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2197.8308624510 39 39 39 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 -0.0494400861 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2197.9008111733 39 39 39 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 -0.0494479588 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2196.6971367800 39 39 39 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 -0.0493494243 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2196.7368795035 39 39 39 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 -0.0493519764 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2197.7810681081 39 39 39 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 -0.0494381853 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2196.7035631551 39 39 39 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 -0.0493494544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 602 RedAO= T EigKep= 2.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.34D-07 NBFU= 599 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= 617 616 616 617 617 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73298346683 -1816.94796503974 -0.214981572908 -1817.24018788789 -0.292222848146 -1817.25444053031 -0.014252642425 -1817.26627391013 -0.011833379815 -1817.26674783683 -0.000473926702 -1817.26680105627 -0.000053219435 -1817.26680462449 -0.000003568223 -1817.26680489299 -0.000000268499 -1817.26680492191 -0.000000028928 -1817.26680492404 -0.000000002120 -1817.26680492470 -0.000000000660 -1817.26680492455 0.000000000148 -1817.26680492458 -0.000000000033 -1817.26680492 14 1.812047293958e+03 -8.724319337635e+03 2.871287141448e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. 2.15300226e+00 -1.88423221e-01 -1.21390632e+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 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006607208 0.000695897 0.013864020 0.006959238 -0.013442284 -0.001715206 -0.007145030 0.001795844 0.014040473 0.008544175 0.011208691 -0.008259734 -0.010593974 0.006535881 -0.001187415 0.001193899 -0.013044858 0.013738622 0.012685089 0.003861488 -0.007702906 0.009811817 -0.003009565 0.006329114 -0.009671877 0.000335984 -0.008809703 -0.008048499 -0.001527128 -0.010035279 0.000436197 -0.003650010 -0.002240743 -0.005848761 0.003915469 0.005694687 0.000811158 -0.001039932 -0.001161888 -0.000069703 -0.002327305 0.001733212 0.002283795 -0.001522540 -0.004620807 0.001228378 0.002438491 -0.004712651 -0.003035925 0.001723736 0.001517238 -0.000031735 -0.003973578 0.003081618 0.002221719 0.000605818 -0.004601180 -0.008610473 0.011444928 -0.008504352 -0.003480963 0.006615150 0.001191689 0.016677583 -0.006616865 0.002429789 0.001113168 -0.000046618 0.001021556 0.001223273 -0.000588237 0.001269352 0.000569521 0.001303287 0.000382163 0.001475524 0.000584243 0.000425173 -0.001107313 0.000637830 -0.001387905 -0.000590768 -0.001606680 -0.000657590 -0.000960489 -0.000674596 -0.002236430 0.001595864 0.000810558 0.001155255 -0.000559154 -0.001967356 -0.000516089 -0.001232698 0.001644682 0.000428157 -0.001413863 -0.001098193 0.001754988 0.001199909 0.001870520 0.000462923 -0.001001414 0.000021485 -0.002373833 0.000010630 -0.000294497 0.000447013 0.000639450 -0.000802537 -0.000648280 -0.001078897 -0.000486083 0.000220443 0.000408359 -0.000331121 0.000184507 0.016677583 0.005214475 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27056011838 -1817.27126630135 -0.000706182967 -1817.27126692100 -0.000000619645 -1817.27127421596 -0.000007294969 -1817.27127443440 -0.000000218432 -1817.27127452084 -0.000000086439 -1817.27127452639 -0.000000005550 -1817.27127452726 -0.000000000871 -1817.27127452728 -0.000000000028 -1817.27127452706 0.000000000227 -1817.27127452709 -0.000000000034 -1817.27127453 11 1.811342934423e+03 -8.669687209758e+03 2.844423667409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT252365.300S Sun Sep 12 10:38:38 2021 2.21459259e+00 -8.85046076e-02 -1.29723540e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2712745 4.708E-9 3.166E-6 -3.9402031,-0.4138354,4.3540385,-7.9278217,5.1599613,-0.4863849 C01 [X(C15H17Cl2N3O2)] -2.2010015 0.3930801 -1.2633896 0.000001896 0.000000912 -0.000001456 -0.000008112 0.000000556 0.000000886 0.000004048 0.000008261 0.000000350 0.000001617 0.000000513 -0.000002365 -0.000004200 0.000002322 -0.000003669 0.000005092 -0.000005228 -0.000003233 0.000003046 -0.000005025 -0.000004789 -0.000005761 -0.000002089 0.000000630 -0.000000427 -0.000002548 -0.000002737 0.000000845 -0.000000430 0.000000291 0.000002772 0.000003713 0.000001829 0.000007091 -0.000001390 0.000000091 0.000001381 -0.000007307 -0.000001125 -0.000001862 0.000004189 0.000004649 -0.000002356 -0.000000087 0.000001210 -0.000002370 -0.000001936 -0.000000559 0.000000855 0.000004833 0.000002150 -0.000002286 0.000000869 -0.000002218 -0.000004512 -0.000001492 0.000000064 0.000001897 -0.000003771 0.000001255 -0.000001171 -0.000007568 0.000001488 0.000003491 -0.000005768 -0.000000268 0.000001689 0.000001561 0.000001960 0.000000523 0.000000146 0.000000689 0.000001231 0.000000423 0.000000184 -0.000003577 0.000001721 0.000002131 -0.000001391 0.000005372 0.000000830 0.000001945 0.000000682 -0.000000862 0.000004154 -0.000000242 -0.000003521 -0.000001459 0.000003779 0.000001759 -0.000002669 0.000005042 0.000001812 -0.000001385 -0.000003239 -0.000000667 0.000000650 0.000007106 0.000002864 0.000000470 0.000004730 0.000001750 -0.000000243 0.000005802 0.000003276 -0.000003731 -0.000001571 0.000000949 -0.000002787 -0.000004455 0.000000239 0.000003840 -0.000002965 -0.000002484 0.000001766 -0.000005421 -0.000003384 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF5 octanol EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF5 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 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 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 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 0 0 0 1 1 1 1 1 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF5/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 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7649 1.7621 1.4126 1.4548 1.4169 1.4385 1.3608 1.4527 1.3461 1.3207 1.3249 1.3623 1.5372 1.5394 1.5412 1.5229 1.0912 1.0948 1.0892 1.534 1.0955 1.098 1.0871 1.0895 1.4002 1.3978 1.5313 1.0947 1.0956 1.3925 1.39 1.0818 1.0943 1.0941 1.0957 1.3887 1.0816 1.3882 1.0822 1.0785 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.4509 106.1652 121.4999 109.5506 128.7576 102.7464 102.9705 105.3403 107.5042 112.5431 107.7214 110.8909 112.4613 103.4697 111.3176 105.8605 113.6751 110.8315 111.1616 104.2659 110.204 107.6839 111.5065 113.3907 109.5876 114.6017 108.1337 107.4021 109.6428 109.8473 106.9128 112.1135 108.1231 109.2134 110.1789 107.7799 109.4041 123.7864 118.9975 117.1648 114.3279 108.8738 108.033 109.7752 109.1537 106.3646 122.237 115.8431 121.9085 122.3288 118.6231 119.0479 110.8246 111.9173 111.1616 107.2898 107.6886 107.7619 118.6819 120.4563 120.859 118.4578 120.6623 120.8796 110.1337 122.734 127.1323 118.9259 119.63 121.4429 114.5961 121.8812 123.522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 29.3453 144.0206 -91.6004 -11.0835 111.376 -127.7119 -36.4144 -150.9391 85.6059 28.6848 -91.0934 149.4162 175.8668 0.4847 -94.2662 27.3866 146.3501 80.1505 -158.1967 -39.2332 -0.5431 179.5143 -175.4928 4.5646 -0.2821 179.4305 0.3429 -179.7176 -0.0291 -179.7364 177.9713 57.504 -61.8077 -68.95 170.5828 51.271 53.5428 -66.9244 173.7638 -48.9756 133.7078 -166.6876 15.9958 72.6255 -104.6912 -10.6941 108.2011 -127.5325 -131.5707 -12.6755 111.5909 102.3735 -138.7312 -14.4649 60.1107 -62.5044 -177.557 176.4775 53.8624 -61.1902 -57.6413 179.7436 64.691 63.8597 -59.2988 -174.4138 -174.345 62.4965 -52.6186 -57.1363 179.7052 64.5901 -0.0927 -178.8142 177.2693 -1.4521 178.676 -1.1678 1.1826 -178.6612 175.4457 -64.8328 55.7216 -61.8842 57.8373 178.3918 54.3364 174.058 -65.3876 -178.028 1.3734 0.7704 -179.8282 -0.2353 179.9414 179.6078 -0.2155 179.846 0.2449 0.4471 -179.1539 179.8956 -0.506 -0.2815 179.3168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00165 0.00204 0.00296 0.00307 0.00426 0.00837 0.00976 0.01159 0.01481 0.01705 0.01794 0.02114 0.02337 0.02452 0.02519 0.02693 0.03004 0.03390 0.03631 0.03655 0.03674 0.03818 0.03941 0.04035 0.04213 0.04535 0.04606 0.04810 0.04930 0.04939 0.05108 0.05804 0.05846 0.06834 0.07186 0.07314 0.07394 0.08155 0.08634 0.09295 0.10473 0.10532 0.10756 0.10855 0.11291 0.11442 0.11641 0.11884 0.11981 0.12009 0.12309 0.13661 0.14057 0.14335 0.15250 0.15431 0.15817 0.17048 0.18279 0.19290 0.20035 0.20339 0.21066 0.21632 0.22179 0.22449 0.23279 0.23677 0.23859 0.24669 0.25300 0.25354 0.26063 0.27724 0.27931 0.28814 0.29007 0.29896 0.31506 0.32064 0.32303 0.32555 0.32823 0.32992 0.33077 0.33203 0.33351 0.33814 0.34020 0.34191 0.34496 0.34947 0.35281 0.36055 0.36183 0.36282 0.36496 0.36899 0.37285 0.37707 0.38333 0.40321 0.42878 0.44390 0.45393 0.46457 0.49882 0.50459 0.52635 0.55618 Angle between quadratic step and forces= 74.47 degrees. 1 2 0.00036490 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33514 3.32981 2.66951 2.74926 2.67751 2.71846 2.57153 2.74522 2.54372 2.49578 2.50374 2.57443 2.90496 2.90905 2.91240 2.87784 2.06202 2.06888 2.05826 2.89884 2.07015 2.07493 2.05429 2.05890 2.64602 2.64142 2.89368 2.06866 2.07032 2.63145 2.62671 2.04434 2.06795 2.06746 2.07064 2.62418 2.04389 2.62340 2.04514 2.03810 2.03981 1.89283 1.85293 2.12057 1.91202 2.24724 1.79326 1.79717 1.83854 1.87630 1.96425 1.88009 1.93541 1.96282 1.80589 1.94286 1.84761 1.98400 1.93437 1.94014 1.81978 1.92342 1.87944 1.94616 1.97904 1.91266 2.00018 1.88729 1.87452 1.91363 1.91720 1.86598 1.95675 1.88710 1.90613 1.92299 1.88111 1.90946 2.16048 2.07690 2.04491 1.99540 1.90021 1.88553 1.91594 1.90509 1.85641 2.13344 2.02184 2.12771 2.13504 2.07036 2.07778 1.93425 1.95333 1.94014 1.87256 1.87952 1.88080 2.07139 2.10236 2.10939 2.06748 2.10595 2.10975 1.92220 2.14211 2.21888 2.07565 2.08794 2.11958 2.00008 2.12723 2.15587 0.51217 2.51363 -1.59873 -0.19344 1.94388 -2.22899 -0.63555 -2.63439 1.49411 0.50064 -1.58988 2.60780 3.06946 0.00846 -1.64526 0.47799 2.55429 1.39889 -2.76105 -0.68475 -0.00948 3.13312 -3.06293 0.07967 -0.00492 3.13165 0.00599 -3.13666 -0.00051 -3.13699 3.10618 1.00363 -1.07875 -1.20340 2.97723 0.89485 0.93450 -1.16805 3.03275 -0.85479 2.33364 -2.90925 0.27918 1.26755 -1.82721 -0.18665 1.88847 -2.22586 -2.29634 -0.22123 1.94763 1.78675 -2.42132 -0.25246 1.04913 -1.09091 -3.09895 3.08011 0.94008 -1.06797 -1.00603 3.13712 1.12907 1.11456 -1.03496 -3.04410 -3.04289 1.09077 -0.91837 -0.99722 3.13645 1.12731 -0.00162 -3.12090 3.09393 -0.02534 3.11848 -0.02038 0.02064 -3.11823 3.06210 -1.13155 0.97253 -1.08008 1.00945 3.11352 0.94835 3.03788 -1.14123 -3.10717 0.02397 0.01345 -3.13859 -0.00411 3.14057 3.13475 -0.00376 3.13890 0.00427 0.00780 -3.12683 3.13977 -0.00883 -0.00491 3.12967 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 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 -0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00005 -0.00003 -0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00004 -0.00004 -0.00001 0.00000 -0.00000 0.00004 0.00004 -0.00005 0.00001 -0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00023 0.00020 0.00025 -0.00031 -0.00030 -0.00032 -0.00004 0.00001 -0.00004 -0.00016 -0.00017 -0.00016 0.00008 -0.00001 0.00041 0.00047 0.00047 0.00052 0.00058 0.00057 0.00002 0.00002 -0.00008 -0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00014 0.00006 0.00008 0.00011 0.00003 0.00005 0.00012 0.00004 0.00006 -0.00004 -0.00011 -0.00002 -0.00009 -0.00004 -0.00011 0.00028 0.00028 0.00028 0.00023 0.00023 0.00023 0.00025 0.00025 0.00025 -0.00008 -0.00010 -0.00009 -0.00006 -0.00008 -0.00007 -0.00005 -0.00008 -0.00007 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00009 -0.00009 -0.00003 -0.00002 0.00007 0.00007 0.00000 0.00000 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 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 -0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00005 -0.00003 -0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00004 -0.00004 -0.00001 0.00000 -0.00000 0.00004 0.00004 -0.00005 0.00001 -0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00023 0.00020 0.00025 -0.00031 -0.00030 -0.00032 -0.00004 0.00001 -0.00004 -0.00016 -0.00017 -0.00016 0.00008 -0.00001 0.00041 0.00047 0.00047 0.00052 0.00058 0.00057 0.00002 0.00002 -0.00008 -0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00014 0.00006 0.00008 0.00011 0.00003 0.00005 0.00012 0.00004 0.00006 -0.00004 -0.00011 -0.00002 -0.00009 -0.00004 -0.00011 0.00028 0.00028 0.00028 0.00023 0.00023 0.00023 0.00025 0.00025 0.00025 -0.00008 -0.00010 -0.00009 -0.00006 -0.00008 -0.00007 -0.00005 -0.00008 -0.00007 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00009 -0.00009 -0.00003 -0.00002 0.00007 0.00007 0.00000 0.00000 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 3.33512 3.32978 2.66949 2.74926 2.67751 2.71847 2.57155 2.74520 2.54371 2.49577 2.50374 2.57443 2.90496 2.90907 2.91242 2.87783 2.06201 2.06888 2.05826 2.89885 2.07014 2.07493 2.05429 2.05889 2.64601 2.64142 2.89367 2.06866 2.07032 2.63145 2.62671 2.04434 2.06795 2.06746 2.07064 2.62417 2.04389 2.62340 2.04514 2.03810 2.03981 1.89280 1.85293 2.12059 1.91202 2.24724 1.79326 1.79717 1.83852 1.87627 1.96426 1.88009 1.93540 1.96287 1.80588 1.94291 1.84758 1.98400 1.93439 1.94011 1.81980 1.92341 1.87943 1.94616 1.97904 1.91267 2.00019 1.88732 1.87448 1.91361 1.91720 1.86598 1.95679 1.88714 1.90609 1.92300 1.88107 1.90946 2.16048 2.07690 2.04491 1.99542 1.90021 1.88552 1.91594 1.90508 1.85642 2.13344 2.02184 2.12770 2.13504 2.07037 2.07778 1.93425 1.95334 1.94014 1.87255 1.87952 1.88080 2.07139 2.10235 2.10939 2.06748 2.10596 2.10974 1.92220 2.14211 2.21887 2.07565 2.08794 2.11957 2.00008 2.12723 2.15586 0.51240 2.51384 -1.59848 -0.19376 1.94358 -2.22931 -0.63559 -2.63437 1.49406 0.50048 -1.59005 2.60764 3.06953 0.00845 -1.64484 0.47846 2.55476 1.39941 -2.76047 -0.68417 -0.00946 3.13314 -3.06301 0.07959 -0.00492 3.13166 0.00597 -3.13668 -0.00050 -3.13699 3.10633 1.00370 -1.07866 -1.20330 2.97726 0.89490 0.93462 -1.16801 3.03281 -0.85483 2.33353 -2.90927 0.27909 1.26751 -1.82731 -0.18636 1.88875 -2.22558 -2.29611 -0.22100 1.94785 1.78700 -2.42107 -0.25221 1.04905 -1.09101 -3.09905 3.08006 0.94000 -1.06804 -1.00609 3.13704 1.12900 1.11454 -1.03499 -3.04413 -3.04287 1.09079 -0.91835 -0.99719 3.13646 1.12732 -0.00171 -3.12099 3.09391 -0.02537 3.11855 -0.02032 0.02064 -3.11822 3.06216 -1.13150 0.97259 -1.08001 1.00952 3.11360 0.94842 3.03795 -1.14116 -3.10715 0.02400 0.01347 -3.13856 -0.00409 3.14059 3.13477 -0.00374 3.13892 0.00428 0.00781 -3.12684 3.13974 -0.00885 -0.00495 3.12965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001765 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.047326e-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 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7649 1.7621 1.4126 1.4548 1.4169 1.4385 1.3608 1.4527 1.3461 1.3207 1.3249 1.3623 1.5372 1.5394 1.5412 1.5229 1.0912 1.0948 1.0892 1.534 1.0955 1.098 1.0871 1.0895 1.4002 1.3978 1.5313 1.0947 1.0956 1.3925 1.39 1.0818 1.0943 1.0941 1.0957 1.3887 1.0816 1.3882 1.0822 1.0785 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.4509 106.1652 121.4999 109.5506 128.7576 102.7464 102.9705 105.3403 107.5042 112.5431 107.7214 110.8909 112.4613 103.4697 111.3176 105.8605 113.6751 110.8315 111.1616 104.2659 110.204 107.6839 111.5065 113.3907 109.5876 114.6017 108.1337 107.4021 109.6428 109.8473 106.9128 112.1135 108.1231 109.2134 110.1789 107.7799 109.4041 123.7864 118.9975 117.1648 114.3279 108.8738 108.033 109.7752 109.1537 106.3646 122.237 115.8431 121.9085 122.3288 118.6231 119.0479 110.8246 111.9173 111.1616 107.2898 107.6886 107.7619 118.6819 120.4563 120.859 118.4578 120.6623 120.8796 110.1337 122.734 127.1323 118.9259 119.63 121.4429 114.5961 121.8812 123.522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 29.3453 144.0206 -91.6004 -11.0835 111.376 -127.7119 -36.4144 -150.9391 85.6059 28.6848 -91.0934 149.4162 175.8668 0.4847 -94.2662 27.3866 146.3501 80.1505 -158.1967 -39.2332 -0.5431 179.5143 -175.4928 4.5646 -0.2821 179.4305 0.3429 -179.7176 -0.0291 -179.7364 177.9713 57.504 -61.8077 -68.95 170.5828 51.271 53.5428 -66.9244 173.7638 -48.9756 133.7078 -166.6876 15.9958 72.6255 -104.6912 -10.6941 108.2011 -127.5325 -131.5707 -12.6755 111.5909 102.3735 -138.7312 -14.4649 60.1107 -62.5044 -177.557 176.4775 53.8624 -61.1902 -57.6413 179.7436 64.691 63.8597 -59.2988 -174.4138 -174.345 62.4965 -52.6186 -57.1363 179.7052 64.5901 -0.0927 -178.8142 177.2693 -1.4521 178.676 -1.1678 1.1826 -178.6612 175.4457 -64.8328 55.7216 -61.8842 57.8373 178.3918 54.3364 174.058 -65.3876 -178.028 1.3734 0.7704 -179.8282 -0.2353 179.9414 179.6078 -0.2155 179.846 0.2449 0.4471 -179.1539 179.8956 -0.506 -0.2815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 624 A 602 A 602 962 624 89 89 2196.7035631551 39 39 39 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 -0.0493494544 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.384049 0.000000 3.041370 6.805826 0.000000 4.588051 6.704794 2.249915 0.000000 4.316593 6.589633 3.680406 2.941957 0.000000 4.225399 5.946440 4.516966 4.030994 1.360798 0.000000 6.253137 7.071671 5.680933 4.292306 2.189775 2.257866 0.000000 3.204812 6.099490 1.412643 1.416875 2.480878 3.337822 4.345286 0.000000 4.199438 7.230644 1.454843 2.353147 4.725934 5.662204 6.485781 2.326590 0.000000 4.986637 6.996667 2.352939 1.438549 4.339961 5.355340 5.686097 2.282955 1.541174 0.000000 4.241435 6.843451 2.458990 3.571477 5.830079 6.550664 7.574388 3.350218 1.522886 2.565014 0.000000 3.486007 6.827187 2.380119 2.386753 1.452706 2.455180 3.604575 1.537236 3.575296 3.579479 4.726816 0.000000 2.777010 4.561324 2.456163 2.435743 2.949675 3.223226 4.483431 1.539404 3.178566 3.045062 3.601886 2.557555 0.000000 4.098161 7.455577 3.022649 4.767470 6.606941 7.225857 8.551350 4.217606 2.572435 3.949405 1.534001 5.350907 4.464450 0.000000 1.764879 4.012824 3.039877 3.751767 3.741798 3.611644 5.343863 2.593779 3.928990 4.204568 3.976466 3.290331 1.400212 4.420899 0.000000 4.045118 4.014897 3.607078 2.747035 3.411986 3.580705 4.276137 2.531751 3.952753 3.302317 4.287643 3.501136 1.397780 5.399640 2.387781 0.000000 5.224002 8.973918 3.744843 5.488587 7.415585 8.187763 9.409564 5.097418 3.161497 4.600333 2.575518 6.050036 5.682504 1.531269 5.758277 6.656857 0.000000 2.682620 2.720337 4.377072 4.864585 4.721378 4.284393 5.952419 3.874566 5.092593 5.239433 4.872888 4.551667 2.441488 5.290270 1.392506 2.775252 6.740031 0.000000 4.543588 2.729619 4.795045 4.128386 4.457801 4.254609 4.997353 3.832932 5.113379 4.538713 5.137428 4.706689 2.442116 6.146527 2.781412 1.389997 7.535695 2.422155 0.000000 5.599834 7.211344 4.558573 3.175153 1.346077 2.211252 1.324924 3.298312 5.337427 4.601570 6.541048 2.524007 3.812435 7.504461 4.823619 3.860816 8.251028 5.694663 4.890353 0.000000 3.984253 1.762060 5.083478 4.993118 5.005271 4.556058 5.784953 4.337496 5.574250 5.355863 5.371379 5.117928 2.799292 6.077344 2.392402 2.387113 7.551580 1.388655 1.388242 5.705443 0.000000 5.482422 6.279368 5.588897 4.647292 2.095018 1.320707 1.362328 4.288862 6.587517 6.017866 7.517399 3.491479 4.120153 8.338839 4.654053 4.066601 9.311244 5.122219 4.583053 2.102764 5.077416 0.000000 4.902907 8.313235 2.043265 2.967914 5.272078 6.325748 7.055844 3.075511 1.091172 2.182191 2.170163 4.029597 4.164842 2.826962 4.887809 4.973212 2.842365 6.108021 6.179145 5.818908 6.648384 7.254033 0.000000 5.176860 6.330600 3.023965 2.087073 4.812355 5.647852 5.962039 2.801785 2.193389 1.094806 2.594976 4.236022 3.003633 4.109985 4.114564 2.901123 4.982424 4.906402 3.932630 5.045914 4.810273 6.229758 3.011769 0.000000 5.999576 7.978758 3.173614 2.051257 4.940018 6.079400 6.098277 3.169006 2.212320 1.089185 3.263955 4.237720 4.079864 4.601587 5.279036 4.221512 4.965600 6.316071 5.451493 4.973901 6.368026 6.629496 2.375352 1.784504 0.000000 3.873976 5.779212 2.709793 3.558262 5.611904 6.156513 7.239211 3.225991 2.134878 2.739835 1.095475 4.688919 3.001081 2.164028 3.273848 3.535869 3.506118 3.970967 4.197613 6.345310 4.366984 7.078451 3.055401 2.415248 3.631403 0.000000 5.326437 7.429584 3.381901 4.068752 6.627899 7.419536 8.229823 4.172404 2.127202 2.786794 1.098006 5.586713 4.441385 2.168524 4.935727 4.888836 2.808739 5.726288 5.689607 7.189303 6.049127 8.295853 2.502508 2.658035 3.196583 1.762252 0.000000 2.821139 6.821615 2.615577 3.327436 2.067503 2.558163 4.225618 2.167432 4.017961 4.352699 4.980002 1.087086 2.859890 5.313668 3.111189 4.014848 6.024529 4.361938 5.053728 3.334444 5.176106 3.796659 4.451610 4.966667 5.093659 4.926177 5.953845 0.000000 4.308336 7.870853 2.614755 2.537995 2.083060 3.279324 3.981079 2.138462 3.629274 3.646877 4.980211 1.089520 3.475166 5.582814 4.284239 4.351703 6.021113 5.589516 5.640160 2.744209 6.143571 4.146419 3.794964 4.506661 4.057054 5.160972 5.745870 1.776455 0.000000 3.148928 7.110110 2.688410 4.725350 6.090944 6.591701 8.128565 3.877471 2.808317 4.222248 2.153584 4.816649 4.072817 1.094688 3.798950 5.195765 2.162727 4.728213 5.927430 7.124709 5.705829 7.781621 3.152600 4.467044 5.001984 2.498306 3.064447 4.588369 5.138467 0.000000 4.536650 7.325608 3.969020 5.586534 7.415429 7.918866 9.299990 5.033695 3.487038 4.702813 2.143346 6.235694 5.003202 1.095567 4.784852 5.813600 2.155437 5.401733 6.347742 8.327490 6.142847 9.017067 3.833568 4.641877 5.376787 2.422501 2.504558 6.160375 6.567050 1.753401 0.000000 4.911733 4.865422 3.851010 2.336222 3.409764 3.844513 3.962487 2.691789 3.980664 2.946292 4.533681 3.622851 2.138433 5.821163 3.368757 1.081818 6.940816 3.857029 2.136038 3.493007 3.366350 4.104981 4.907502 2.557494 3.667545 3.933976 4.971236 4.375856 4.279223 5.749869 6.315411 0.000000 5.534525 9.491971 4.545413 6.456358 8.158007 8.845124 10.221229 5.923037 4.170036 5.648036 3.516293 6.764682 6.433705 2.175718 6.312325 7.482736 1.094314 7.227021 8.285747 9.081810 8.150455 10.028586 3.861385 6.013008 6.047499 4.321467 3.790088 6.589424 6.756671 2.522192 2.465816 7.858984 0.000000 5.201276 9.321915 3.361712 5.103085 6.918690 7.791829 8.932959 4.749295 2.917549 4.365063 2.896619 5.509340 5.602045 2.189156 5.810764 6.646828 1.094054 6.947558 7.672254 7.715937 7.783029 8.907660 2.311736 4.971598 4.630921 3.898745 3.233534 5.509017 5.317729 2.512836 3.078420 6.846237 1.762421 0.000000 6.148749 9.459492 4.405944 5.827384 8.059308 8.903747 9.948553 5.676140 3.494272 4.732831 2.817160 6.741322 6.263193 2.181018 6.475854 7.077941 1.095737 7.404413 7.946962 8.774405 8.074455 9.956751 3.090373 5.029927 4.920927 3.792759 2.605359 6.849364 6.659508 3.080080 2.541942 7.250338 1.768284 1.768900 0.000000 2.788489 2.862293 5.071426 5.840105 5.527208 4.961097 6.797442 4.745316 5.843123 6.171575 5.481684 5.304411 3.418392 5.634413 2.153071 3.856797 7.076661 1.081578 3.402941 6.584976 2.153821 5.840136 6.811481 5.863228 7.258465 4.610523 6.362954 4.926982 6.336812 4.974447 5.622408 4.938549 7.415047 7.352579 7.803989 0.000000 5.625445 2.878674 5.702690 4.728360 5.125575 4.917379 5.260002 4.685193 5.874469 5.091278 5.893549 5.540186 3.419604 7.007846 3.863620 2.153524 8.379616 3.403774 1.082240 5.316898 2.154215 4.984370 6.923610 4.369528 5.883894 4.952764 6.302741 5.987177 6.416671 6.885631 7.163650 2.467228 9.171121 8.535067 8.698230 4.298782 0.000000 6.168221 7.936110 4.582622 2.940694 2.131941 3.237394 2.154950 3.454773 5.143296 4.279049 6.466404 2.848799 4.257332 7.507138 5.421678 4.283033 8.108225 6.388997 5.438646 1.078515 6.377448 3.160873 5.481901 4.832824 4.423816 6.407560 6.996193 3.812713 2.703827 7.250509 8.384345 3.704265 8.997484 7.508370 8.534023 7.327150 5.809705 0.000000 6.030504 6.208691 6.514995 5.640625 3.136154 2.101264 2.155298 5.227682 7.532714 6.971840 8.363329 4.478919 4.844263 9.150792 5.184795 4.680232 10.195077 5.405192 4.911923 3.144714 5.266998 1.079422 8.247997 7.091249 7.619946 7.837630 9.156104 4.648488 5.181980 8.553027 9.761852 4.809305 10.876224 9.840589 10.863540 6.012201 5.209821 4.174501 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2680712 0.2123066 0.1503755 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= 602 RedAO= T EigKep= 2.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.34D-07 NBFU= 599 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= 617 616 616 617 617 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27127452709 -1817.27127453 1 1.811342935434e+03 -8.669687211594e+03 2.844423668235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12043 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 1.92D+02 5.58D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 3.27D+01 9.70D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 2.91D-01 4.27D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.61D-03 3.88D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 4.36D-06 1.80D-04. 109 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.06D-08 7.30D-06. 45 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.55D-11 3.37D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 1.96D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 742 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.955 -33.006 295.106 25.395 20.741 280.709 330.562 -40.288 327.039 36.217 28.873 332.313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT136839.800S Sun Sep 12 13:01:40 2021 2.21459273e+00 -8.85049632e-02 -1.29723533e+00 3.07954563e+02 -3.30062655e+01 2.95105972e+02 2.53949144e+01 2.07412123e+01 2.80709471e+02 -0.0025 -0.0024 -0.0009 3.3197 6.2134 9.2259 19.1083 22.9259 39.7082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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0.000003779 0.000001760 -0.000002669 0.000005041 0.000001812 -0.000001383 -0.000003242 -0.000000668 0.000000651 0.000007106 0.000002863 0.000000470 0.000004728 0.000001750 -0.000000243 0.000005802 0.000003276 -0.000003730 -0.000001576 0.000000952 -0.000002785 -0.000004457 0.000000236 0.000003839 -0.000002964 -0.000002484 0.000001763 -0.000005420 -0.000003383 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #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 propiconazole_RR CONF5 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 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 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 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 0 0 0 1 1 1 1 1 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 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 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 624 A 602 A 602 962 624 89 89 2196.7035631551 39 39 39 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 -0.0493494544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384049 0.000000 3.041370 6.805826 0.000000 4.588051 6.704794 2.249915 0.000000 4.316593 6.589633 3.680406 2.941957 0.000000 4.225399 5.946440 4.516966 4.030994 1.360798 0.000000 6.253137 7.071671 5.680933 4.292306 2.189775 2.257866 0.000000 3.204812 6.099490 1.412643 1.416875 2.480878 3.337822 4.345286 0.000000 4.199438 7.230644 1.454843 2.353147 4.725934 5.662204 6.485781 2.326590 0.000000 4.986637 6.996667 2.352939 1.438549 4.339961 5.355340 5.686097 2.282955 1.541174 0.000000 4.241435 6.843451 2.458990 3.571477 5.830079 6.550664 7.574388 3.350218 1.522886 2.565014 0.000000 3.486007 6.827187 2.380119 2.386753 1.452706 2.455180 3.604575 1.537236 3.575296 3.579479 4.726816 0.000000 2.777010 4.561324 2.456163 2.435743 2.949675 3.223226 4.483431 1.539404 3.178566 3.045062 3.601886 2.557555 0.000000 4.098161 7.455577 3.022649 4.767470 6.606941 7.225857 8.551350 4.217606 2.572435 3.949405 1.534001 5.350907 4.464450 0.000000 1.764879 4.012824 3.039877 3.751767 3.741798 3.611644 5.343863 2.593779 3.928990 4.204568 3.976466 3.290331 1.400212 4.420899 0.000000 4.045118 4.014897 3.607078 2.747035 3.411986 3.580705 4.276137 2.531751 3.952753 3.302317 4.287643 3.501136 1.397780 5.399640 2.387781 0.000000 5.224002 8.973918 3.744843 5.488587 7.415585 8.187763 9.409564 5.097418 3.161497 4.600333 2.575518 6.050036 5.682504 1.531269 5.758277 6.656857 0.000000 2.682620 2.720337 4.377072 4.864585 4.721378 4.284393 5.952419 3.874566 5.092593 5.239433 4.872888 4.551667 2.441488 5.290270 1.392506 2.775252 6.740031 0.000000 4.543588 2.729619 4.795045 4.128386 4.457801 4.254609 4.997353 3.832932 5.113379 4.538713 5.137428 4.706689 2.442116 6.146527 2.781412 1.389997 7.535695 2.422155 0.000000 5.599834 7.211344 4.558573 3.175153 1.346077 2.211252 1.324924 3.298312 5.337427 4.601570 6.541048 2.524007 3.812435 7.504461 4.823619 3.860816 8.251028 5.694663 4.890353 0.000000 3.984253 1.762060 5.083478 4.993118 5.005271 4.556058 5.784953 4.337496 5.574250 5.355863 5.371379 5.117928 2.799292 6.077344 2.392402 2.387113 7.551580 1.388655 1.388242 5.705443 0.000000 5.482422 6.279368 5.588897 4.647292 2.095018 1.320707 1.362328 4.288862 6.587517 6.017866 7.517399 3.491479 4.120153 8.338839 4.654053 4.066601 9.311244 5.122219 4.583053 2.102764 5.077416 0.000000 4.902907 8.313235 2.043265 2.967914 5.272078 6.325748 7.055844 3.075511 1.091172 2.182191 2.170163 4.029597 4.164842 2.826962 4.887809 4.973212 2.842365 6.108021 6.179145 5.818908 6.648384 7.254033 0.000000 5.176860 6.330600 3.023965 2.087073 4.812355 5.647852 5.962039 2.801785 2.193389 1.094806 2.594976 4.236022 3.003633 4.109985 4.114564 2.901123 4.982424 4.906402 3.932630 5.045914 4.810273 6.229758 3.011769 0.000000 5.999576 7.978758 3.173614 2.051257 4.940018 6.079400 6.098277 3.169006 2.212320 1.089185 3.263955 4.237720 4.079864 4.601587 5.279036 4.221512 4.965600 6.316071 5.451493 4.973901 6.368026 6.629496 2.375352 1.784504 0.000000 3.873976 5.779212 2.709793 3.558262 5.611904 6.156513 7.239211 3.225991 2.134878 2.739835 1.095475 4.688919 3.001081 2.164028 3.273848 3.535869 3.506118 3.970967 4.197613 6.345310 4.366984 7.078451 3.055401 2.415248 3.631403 0.000000 5.326437 7.429584 3.381901 4.068752 6.627899 7.419536 8.229823 4.172404 2.127202 2.786794 1.098006 5.586713 4.441385 2.168524 4.935727 4.888836 2.808739 5.726288 5.689607 7.189303 6.049127 8.295853 2.502508 2.658035 3.196583 1.762252 0.000000 2.821139 6.821615 2.615577 3.327436 2.067503 2.558163 4.225618 2.167432 4.017961 4.352699 4.980002 1.087086 2.859890 5.313668 3.111189 4.014848 6.024529 4.361938 5.053728 3.334444 5.176106 3.796659 4.451610 4.966667 5.093659 4.926177 5.953845 0.000000 4.308336 7.870853 2.614755 2.537995 2.083060 3.279324 3.981079 2.138462 3.629274 3.646877 4.980211 1.089520 3.475166 5.582814 4.284239 4.351703 6.021113 5.589516 5.640160 2.744209 6.143571 4.146419 3.794964 4.506661 4.057054 5.160972 5.745870 1.776455 0.000000 3.148928 7.110110 2.688410 4.725350 6.090944 6.591701 8.128565 3.877471 2.808317 4.222248 2.153584 4.816649 4.072817 1.094688 3.798950 5.195765 2.162727 4.728213 5.927430 7.124709 5.705829 7.781621 3.152600 4.467044 5.001984 2.498306 3.064447 4.588369 5.138467 0.000000 4.536650 7.325608 3.969020 5.586534 7.415429 7.918866 9.299990 5.033695 3.487038 4.702813 2.143346 6.235694 5.003202 1.095567 4.784852 5.813600 2.155437 5.401733 6.347742 8.327490 6.142847 9.017067 3.833568 4.641877 5.376787 2.422501 2.504558 6.160375 6.567050 1.753401 0.000000 4.911733 4.865422 3.851010 2.336222 3.409764 3.844513 3.962487 2.691789 3.980664 2.946292 4.533681 3.622851 2.138433 5.821163 3.368757 1.081818 6.940816 3.857029 2.136038 3.493007 3.366350 4.104981 4.907502 2.557494 3.667545 3.933976 4.971236 4.375856 4.279223 5.749869 6.315411 0.000000 5.534525 9.491971 4.545413 6.456358 8.158007 8.845124 10.221229 5.923037 4.170036 5.648036 3.516293 6.764682 6.433705 2.175718 6.312325 7.482736 1.094314 7.227021 8.285747 9.081810 8.150455 10.028586 3.861385 6.013008 6.047499 4.321467 3.790088 6.589424 6.756671 2.522192 2.465816 7.858984 0.000000 5.201276 9.321915 3.361712 5.103085 6.918690 7.791829 8.932959 4.749295 2.917549 4.365063 2.896619 5.509340 5.602045 2.189156 5.810764 6.646828 1.094054 6.947558 7.672254 7.715937 7.783029 8.907660 2.311736 4.971598 4.630921 3.898745 3.233534 5.509017 5.317729 2.512836 3.078420 6.846237 1.762421 0.000000 6.148749 9.459492 4.405944 5.827384 8.059308 8.903747 9.948553 5.676140 3.494272 4.732831 2.817160 6.741322 6.263193 2.181018 6.475854 7.077941 1.095737 7.404413 7.946962 8.774405 8.074455 9.956751 3.090373 5.029927 4.920927 3.792759 2.605359 6.849364 6.659508 3.080080 2.541942 7.250338 1.768284 1.768900 0.000000 2.788489 2.862293 5.071426 5.840105 5.527208 4.961097 6.797442 4.745316 5.843123 6.171575 5.481684 5.304411 3.418392 5.634413 2.153071 3.856797 7.076661 1.081578 3.402941 6.584976 2.153821 5.840136 6.811481 5.863228 7.258465 4.610523 6.362954 4.926982 6.336812 4.974447 5.622408 4.938549 7.415047 7.352579 7.803989 0.000000 5.625445 2.878674 5.702690 4.728360 5.125575 4.917379 5.260002 4.685193 5.874469 5.091278 5.893549 5.540186 3.419604 7.007846 3.863620 2.153524 8.379616 3.403774 1.082240 5.316898 2.154215 4.984370 6.923610 4.369528 5.883894 4.952764 6.302741 5.987177 6.416671 6.885631 7.163650 2.467228 9.171121 8.535067 8.698230 4.298782 0.000000 6.168221 7.936110 4.582622 2.940694 2.131941 3.237394 2.154950 3.454773 5.143296 4.279049 6.466404 2.848799 4.257332 7.507138 5.421678 4.283033 8.108225 6.388997 5.438646 1.078515 6.377448 3.160873 5.481901 4.832824 4.423816 6.407560 6.996193 3.812713 2.703827 7.250509 8.384345 3.704265 8.997484 7.508370 8.534023 7.327150 5.809705 0.000000 6.030504 6.208691 6.514995 5.640625 3.136154 2.101264 2.155298 5.227682 7.532714 6.971840 8.363329 4.478919 4.844263 9.150792 5.184795 4.680232 10.195077 5.405192 4.911923 3.144714 5.266998 1.079422 8.247997 7.091249 7.619946 7.837630 9.156104 4.648488 5.181980 8.553027 9.761852 4.809305 10.876224 9.840589 10.863540 6.012201 5.209821 4.174501 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2680712 0.2123066 0.1503755 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= 602 RedAO= T EigKep= 2.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.34D-07 NBFU= 599 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= 617 616 616 617 617 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27127452708 -1817.27127452710 -0.000000000024 -1817.27127453 2 1.811342934802e+03 -8.669687211808e+03 2.844423669080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT1999.300S Sun Sep 12 13:03:52 2021 GINC-COPERNICIO PAULAPLA 12-Sep-2021 0 Wavefunction propiconazole_RR CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2712745 RMSD=2.839e-09 Dipole=-2.2010016,0.3930803,-1.2633896 Quadrupole=-3.9402027,-0.4138358,4.3540384,-7.9278214,5.1599615,-0.4863848 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.7522874908 -0.9336355083 2.2908034192 0 2.2885622436 -4.1581212676 -0.7659776092 0 -1.8702952468 1.114435592 0.3400613499 0 -0.5692761968 1.8810311805 -1.3278105141 0 1.6197007699 2.2531118674 0.602226865 0 2.5541515784 1.4531652023 1.1841694855 0 3.5111103743 2.7951678204 -0.3589496741 0 -0.5251544949 1.2100380353 -0.0806710736 0 -2.7189623635 1.0573752993 -0.8402254521 0 -1.7584203066 1.4163964177 -1.9907378777 0 -3.3676078332 -0.3122970789 -0.990021587 0 0.2073072568 2.1227643474 0.9160867405 0 0.1483839315 -0.16699213 -0.2217323167 0 -4.2620434065 -0.7272853342 0.1851074781 0 0.0994214331 -1.1621872755 0.7620277101 0 0.9015163838 -0.4387523792 -1.3674756364 0 -5.4918304356 0.1625147288 0.3867598381 0 0.7439142197 -2.3863282294 0.603345455 0 1.5609630376 -1.6480595324 -1.5540196923 0 2.2094348249 3.0388568898 -0.3179588407 0 1.4670901728 -2.6128928981 -0.5602896684 0 3.6689899307 1.8184778506 0.5775803699 0 -3.4707487829 1.8365834105 -0.7049185264 0 -1.5294324843 0.542923296 -2.6097776428 0 -2.123074046 2.2257483756 -2.6218490765 0 -2.572262956 -1.0530667689 -1.126961134 0 -3.9541755192 -0.2981305653 -1.9181134189 0 0.1202057165 1.7239485958 1.9236157334 0 -0.2615197257 3.1053530344 0.8739483619 0 -3.6609863868 -0.7412567405 1.0999179207 0 -4.5888799143 -1.7589892741 0.0147222506 0 0.9735095067 0.3223304224 -2.1329165749 0 -6.1293519201 -0.2299806657 1.1849057289 0 -5.2156387345 1.1841920585 0.6639738358 0 -6.0957100647 0.2154802762 -0.5260178593 0 0.688264799 -3.1396093306 1.377478792 0 2.1361217024 -1.8302072308 -2.4524956021 0 1.6614718522 3.7517996863 -0.9134779032 0 4.6219187329 1.372738204 0.8192300168 Gaussian 16 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #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 propiconazole_RR CONF5 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 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 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 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 0 0 0 1 1 1 1 1 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 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 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 624 A 602 A 602 962 624 89 89 2196.7035631551 39 39 39 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 -0.0493494544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384049 0.000000 3.041370 6.805826 0.000000 4.588051 6.704794 2.249915 0.000000 4.316593 6.589633 3.680406 2.941957 0.000000 4.225399 5.946440 4.516966 4.030994 1.360798 0.000000 6.253137 7.071671 5.680933 4.292306 2.189775 2.257866 0.000000 3.204812 6.099490 1.412643 1.416875 2.480878 3.337822 4.345286 0.000000 4.199438 7.230644 1.454843 2.353147 4.725934 5.662204 6.485781 2.326590 0.000000 4.986637 6.996667 2.352939 1.438549 4.339961 5.355340 5.686097 2.282955 1.541174 0.000000 4.241435 6.843451 2.458990 3.571477 5.830079 6.550664 7.574388 3.350218 1.522886 2.565014 0.000000 3.486007 6.827187 2.380119 2.386753 1.452706 2.455180 3.604575 1.537236 3.575296 3.579479 4.726816 0.000000 2.777010 4.561324 2.456163 2.435743 2.949675 3.223226 4.483431 1.539404 3.178566 3.045062 3.601886 2.557555 0.000000 4.098161 7.455577 3.022649 4.767470 6.606941 7.225857 8.551350 4.217606 2.572435 3.949405 1.534001 5.350907 4.464450 0.000000 1.764879 4.012824 3.039877 3.751767 3.741798 3.611644 5.343863 2.593779 3.928990 4.204568 3.976466 3.290331 1.400212 4.420899 0.000000 4.045118 4.014897 3.607078 2.747035 3.411986 3.580705 4.276137 2.531751 3.952753 3.302317 4.287643 3.501136 1.397780 5.399640 2.387781 0.000000 5.224002 8.973918 3.744843 5.488587 7.415585 8.187763 9.409564 5.097418 3.161497 4.600333 2.575518 6.050036 5.682504 1.531269 5.758277 6.656857 0.000000 2.682620 2.720337 4.377072 4.864585 4.721378 4.284393 5.952419 3.874566 5.092593 5.239433 4.872888 4.551667 2.441488 5.290270 1.392506 2.775252 6.740031 0.000000 4.543588 2.729619 4.795045 4.128386 4.457801 4.254609 4.997353 3.832932 5.113379 4.538713 5.137428 4.706689 2.442116 6.146527 2.781412 1.389997 7.535695 2.422155 0.000000 5.599834 7.211344 4.558573 3.175153 1.346077 2.211252 1.324924 3.298312 5.337427 4.601570 6.541048 2.524007 3.812435 7.504461 4.823619 3.860816 8.251028 5.694663 4.890353 0.000000 3.984253 1.762060 5.083478 4.993118 5.005271 4.556058 5.784953 4.337496 5.574250 5.355863 5.371379 5.117928 2.799292 6.077344 2.392402 2.387113 7.551580 1.388655 1.388242 5.705443 0.000000 5.482422 6.279368 5.588897 4.647292 2.095018 1.320707 1.362328 4.288862 6.587517 6.017866 7.517399 3.491479 4.120153 8.338839 4.654053 4.066601 9.311244 5.122219 4.583053 2.102764 5.077416 0.000000 4.902907 8.313235 2.043265 2.967914 5.272078 6.325748 7.055844 3.075511 1.091172 2.182191 2.170163 4.029597 4.164842 2.826962 4.887809 4.973212 2.842365 6.108021 6.179145 5.818908 6.648384 7.254033 0.000000 5.176860 6.330600 3.023965 2.087073 4.812355 5.647852 5.962039 2.801785 2.193389 1.094806 2.594976 4.236022 3.003633 4.109985 4.114564 2.901123 4.982424 4.906402 3.932630 5.045914 4.810273 6.229758 3.011769 0.000000 5.999576 7.978758 3.173614 2.051257 4.940018 6.079400 6.098277 3.169006 2.212320 1.089185 3.263955 4.237720 4.079864 4.601587 5.279036 4.221512 4.965600 6.316071 5.451493 4.973901 6.368026 6.629496 2.375352 1.784504 0.000000 3.873976 5.779212 2.709793 3.558262 5.611904 6.156513 7.239211 3.225991 2.134878 2.739835 1.095475 4.688919 3.001081 2.164028 3.273848 3.535869 3.506118 3.970967 4.197613 6.345310 4.366984 7.078451 3.055401 2.415248 3.631403 0.000000 5.326437 7.429584 3.381901 4.068752 6.627899 7.419536 8.229823 4.172404 2.127202 2.786794 1.098006 5.586713 4.441385 2.168524 4.935727 4.888836 2.808739 5.726288 5.689607 7.189303 6.049127 8.295853 2.502508 2.658035 3.196583 1.762252 0.000000 2.821139 6.821615 2.615577 3.327436 2.067503 2.558163 4.225618 2.167432 4.017961 4.352699 4.980002 1.087086 2.859890 5.313668 3.111189 4.014848 6.024529 4.361938 5.053728 3.334444 5.176106 3.796659 4.451610 4.966667 5.093659 4.926177 5.953845 0.000000 4.308336 7.870853 2.614755 2.537995 2.083060 3.279324 3.981079 2.138462 3.629274 3.646877 4.980211 1.089520 3.475166 5.582814 4.284239 4.351703 6.021113 5.589516 5.640160 2.744209 6.143571 4.146419 3.794964 4.506661 4.057054 5.160972 5.745870 1.776455 0.000000 3.148928 7.110110 2.688410 4.725350 6.090944 6.591701 8.128565 3.877471 2.808317 4.222248 2.153584 4.816649 4.072817 1.094688 3.798950 5.195765 2.162727 4.728213 5.927430 7.124709 5.705829 7.781621 3.152600 4.467044 5.001984 2.498306 3.064447 4.588369 5.138467 0.000000 4.536650 7.325608 3.969020 5.586534 7.415429 7.918866 9.299990 5.033695 3.487038 4.702813 2.143346 6.235694 5.003202 1.095567 4.784852 5.813600 2.155437 5.401733 6.347742 8.327490 6.142847 9.017067 3.833568 4.641877 5.376787 2.422501 2.504558 6.160375 6.567050 1.753401 0.000000 4.911733 4.865422 3.851010 2.336222 3.409764 3.844513 3.962487 2.691789 3.980664 2.946292 4.533681 3.622851 2.138433 5.821163 3.368757 1.081818 6.940816 3.857029 2.136038 3.493007 3.366350 4.104981 4.907502 2.557494 3.667545 3.933976 4.971236 4.375856 4.279223 5.749869 6.315411 0.000000 5.534525 9.491971 4.545413 6.456358 8.158007 8.845124 10.221229 5.923037 4.170036 5.648036 3.516293 6.764682 6.433705 2.175718 6.312325 7.482736 1.094314 7.227021 8.285747 9.081810 8.150455 10.028586 3.861385 6.013008 6.047499 4.321467 3.790088 6.589424 6.756671 2.522192 2.465816 7.858984 0.000000 5.201276 9.321915 3.361712 5.103085 6.918690 7.791829 8.932959 4.749295 2.917549 4.365063 2.896619 5.509340 5.602045 2.189156 5.810764 6.646828 1.094054 6.947558 7.672254 7.715937 7.783029 8.907660 2.311736 4.971598 4.630921 3.898745 3.233534 5.509017 5.317729 2.512836 3.078420 6.846237 1.762421 0.000000 6.148749 9.459492 4.405944 5.827384 8.059308 8.903747 9.948553 5.676140 3.494272 4.732831 2.817160 6.741322 6.263193 2.181018 6.475854 7.077941 1.095737 7.404413 7.946962 8.774405 8.074455 9.956751 3.090373 5.029927 4.920927 3.792759 2.605359 6.849364 6.659508 3.080080 2.541942 7.250338 1.768284 1.768900 0.000000 2.788489 2.862293 5.071426 5.840105 5.527208 4.961097 6.797442 4.745316 5.843123 6.171575 5.481684 5.304411 3.418392 5.634413 2.153071 3.856797 7.076661 1.081578 3.402941 6.584976 2.153821 5.840136 6.811481 5.863228 7.258465 4.610523 6.362954 4.926982 6.336812 4.974447 5.622408 4.938549 7.415047 7.352579 7.803989 0.000000 5.625445 2.878674 5.702690 4.728360 5.125575 4.917379 5.260002 4.685193 5.874469 5.091278 5.893549 5.540186 3.419604 7.007846 3.863620 2.153524 8.379616 3.403774 1.082240 5.316898 2.154215 4.984370 6.923610 4.369528 5.883894 4.952764 6.302741 5.987177 6.416671 6.885631 7.163650 2.467228 9.171121 8.535067 8.698230 4.298782 0.000000 6.168221 7.936110 4.582622 2.940694 2.131941 3.237394 2.154950 3.454773 5.143296 4.279049 6.466404 2.848799 4.257332 7.507138 5.421678 4.283033 8.108225 6.388997 5.438646 1.078515 6.377448 3.160873 5.481901 4.832824 4.423816 6.407560 6.996193 3.812713 2.703827 7.250509 8.384345 3.704265 8.997484 7.508370 8.534023 7.327150 5.809705 0.000000 6.030504 6.208691 6.514995 5.640625 3.136154 2.101264 2.155298 5.227682 7.532714 6.971840 8.363329 4.478919 4.844263 9.150792 5.184795 4.680232 10.195077 5.405192 4.911923 3.144714 5.266998 1.079422 8.247997 7.091249 7.619946 7.837630 9.156104 4.648488 5.181980 8.553027 9.761852 4.809305 10.876224 9.840589 10.863540 6.012201 5.209821 4.174501 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2680712 0.2123066 0.1503755 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= 602 RedAO= T EigKep= 2.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.34D-07 NBFU= 599 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= 617 616 616 617 617 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27127452708 -1817.27127453 1 1.811342934159e+03 -8.669687210698e+03 2.844423668614e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 4.9910 248.42 0.0023 0.000 88 90 -0.41810 89 90 -0.11383 89 91 0.53953 -1817.08786035 2 Singlet-A 5.4431 227.78 0.1158 0.000 87 90 0.11905 88 91 0.26507 89 90 0.62342 3 Singlet-A 5.5410 223.76 0.0130 0.000 86 90 0.15534 87 90 0.64054 88 90 0.22087 4 Singlet-A 5.6597 219.06 0.0119 0.000 87 91 0.63716 88 91 0.25613 5 Singlet-A 5.7394 216.02 0.0047 0.000 89 92 0.32430 89 93 0.60358 6 Singlet-A 5.8341 212.52 0.1032 0.000 86 90 0.50583 86 91 -0.11494 87 90 -0.21175 87 91 -0.13988 88 90 0.28136 88 91 0.13596 89 91 0.22244 7 Singlet-A 5.8993 210.17 0.0585 0.000 86 90 0.18175 86 91 0.45960 87 91 -0.18686 88 90 -0.18015 88 91 0.34633 89 90 -0.12905 89 91 -0.19675 8 Singlet-A 5.9945 206.83 0.0456 0.000 86 90 -0.11306 89 92 0.57858 89 93 -0.32104 9 Singlet-A 6.0126 206.21 0.0148 0.000 86 90 -0.10703 88 92 0.29456 88 93 0.57343 89 92 -0.14286 10 Singlet-A 6.0905 203.57 0.1653 0.000 84 90 -0.15899 85 90 0.50698 86 90 -0.25598 86 91 0.11803 88 90 0.19212 88 91 0.11817 88 93 -0.10079 89 91 0.15041 89 92 -0.10656 PT59873.400S Sun Sep 12 14:06:33 2021 GINC-COPERNICIO PAULAPLA 12-Sep-2021 0 Electronic spectrum propiconazole_RR CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2712745 RMSD=5.694e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.7522874908 -0.9336355083 2.2908034192 0 2.2885622436 -4.1581212676 -0.7659776092 0 -1.8702952468 1.114435592 0.3400613499 0 -0.5692761968 1.8810311805 -1.3278105141 0 1.6197007699 2.2531118674 0.602226865 0 2.5541515784 1.4531652023 1.1841694855 0 3.5111103743 2.7951678204 -0.3589496741 0 -0.5251544949 1.2100380353 -0.0806710736 0 -2.7189623635 1.0573752993 -0.8402254521 0 -1.7584203066 1.4163964177 -1.9907378777 0 -3.3676078332 -0.3122970789 -0.990021587 0 0.2073072568 2.1227643474 0.9160867405 0 0.1483839315 -0.16699213 -0.2217323167 0 -4.2620434065 -0.7272853342 0.1851074781 0 0.0994214331 -1.1621872755 0.7620277101 0 0.9015163838 -0.4387523792 -1.3674756364 0 -5.4918304356 0.1625147288 0.3867598381 0 0.7439142197 -2.3863282294 0.603345455 0 1.5609630376 -1.6480595324 -1.5540196923 0 2.2094348249 3.0388568898 -0.3179588407 0 1.4670901728 -2.6128928981 -0.5602896684 0 3.6689899307 1.8184778506 0.5775803699 0 -3.4707487829 1.8365834105 -0.7049185264 0 -1.5294324843 0.542923296 -2.6097776428 0 -2.123074046 2.2257483756 -2.6218490765 0 -2.572262956 -1.0530667689 -1.126961134 0 -3.9541755192 -0.2981305653 -1.9181134189 0 0.1202057165 1.7239485958 1.9236157334 0 -0.2615197257 3.1053530344 0.8739483619 0 -3.6609863868 -0.7412567405 1.0999179207 0 -4.5888799143 -1.7589892741 0.0147222506 0 0.9735095067 0.3223304224 -2.1329165749 0 -6.1293519201 -0.2299806657 1.1849057289 0 -5.2156387345 1.1841920585 0.6639738358 0 -6.0957100647 0.2154802762 -0.5260178593 0 0.688264799 -3.1396093306 1.377478792 0 2.1361217024 -1.8302072308 -2.4524956021 0 1.6614718522 3.7517996863 -0.9134779032 0 4.6219187329 1.372738204 0.8192300168 Gaussian 16 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #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 propiconazole_RR CONF5 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 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 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 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 0 0 0 1 1 1 1 1 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2196.7035631551 39 39 39 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 -0.0493494544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384049 0.000000 3.041370 6.805826 0.000000 4.588051 6.704794 2.249915 0.000000 4.316593 6.589633 3.680406 2.941957 0.000000 4.225399 5.946440 4.516966 4.030994 1.360798 0.000000 6.253137 7.071671 5.680933 4.292306 2.189775 2.257866 0.000000 3.204812 6.099490 1.412643 1.416875 2.480878 3.337822 4.345286 0.000000 4.199438 7.230644 1.454843 2.353147 4.725934 5.662204 6.485781 2.326590 0.000000 4.986637 6.996667 2.352939 1.438549 4.339961 5.355340 5.686097 2.282955 1.541174 0.000000 4.241435 6.843451 2.458990 3.571477 5.830079 6.550664 7.574388 3.350218 1.522886 2.565014 0.000000 3.486007 6.827187 2.380119 2.386753 1.452706 2.455180 3.604575 1.537236 3.575296 3.579479 4.726816 0.000000 2.777010 4.561324 2.456163 2.435743 2.949675 3.223226 4.483431 1.539404 3.178566 3.045062 3.601886 2.557555 0.000000 4.098161 7.455577 3.022649 4.767470 6.606941 7.225857 8.551350 4.217606 2.572435 3.949405 1.534001 5.350907 4.464450 0.000000 1.764879 4.012824 3.039877 3.751767 3.741798 3.611644 5.343863 2.593779 3.928990 4.204568 3.976466 3.290331 1.400212 4.420899 0.000000 4.045118 4.014897 3.607078 2.747035 3.411986 3.580705 4.276137 2.531751 3.952753 3.302317 4.287643 3.501136 1.397780 5.399640 2.387781 0.000000 5.224002 8.973918 3.744843 5.488587 7.415585 8.187763 9.409564 5.097418 3.161497 4.600333 2.575518 6.050036 5.682504 1.531269 5.758277 6.656857 0.000000 2.682620 2.720337 4.377072 4.864585 4.721378 4.284393 5.952419 3.874566 5.092593 5.239433 4.872888 4.551667 2.441488 5.290270 1.392506 2.775252 6.740031 0.000000 4.543588 2.729619 4.795045 4.128386 4.457801 4.254609 4.997353 3.832932 5.113379 4.538713 5.137428 4.706689 2.442116 6.146527 2.781412 1.389997 7.535695 2.422155 0.000000 5.599834 7.211344 4.558573 3.175153 1.346077 2.211252 1.324924 3.298312 5.337427 4.601570 6.541048 2.524007 3.812435 7.504461 4.823619 3.860816 8.251028 5.694663 4.890353 0.000000 3.984253 1.762060 5.083478 4.993118 5.005271 4.556058 5.784953 4.337496 5.574250 5.355863 5.371379 5.117928 2.799292 6.077344 2.392402 2.387113 7.551580 1.388655 1.388242 5.705443 0.000000 5.482422 6.279368 5.588897 4.647292 2.095018 1.320707 1.362328 4.288862 6.587517 6.017866 7.517399 3.491479 4.120153 8.338839 4.654053 4.066601 9.311244 5.122219 4.583053 2.102764 5.077416 0.000000 4.902907 8.313235 2.043265 2.967914 5.272078 6.325748 7.055844 3.075511 1.091172 2.182191 2.170163 4.029597 4.164842 2.826962 4.887809 4.973212 2.842365 6.108021 6.179145 5.818908 6.648384 7.254033 0.000000 5.176860 6.330600 3.023965 2.087073 4.812355 5.647852 5.962039 2.801785 2.193389 1.094806 2.594976 4.236022 3.003633 4.109985 4.114564 2.901123 4.982424 4.906402 3.932630 5.045914 4.810273 6.229758 3.011769 0.000000 5.999576 7.978758 3.173614 2.051257 4.940018 6.079400 6.098277 3.169006 2.212320 1.089185 3.263955 4.237720 4.079864 4.601587 5.279036 4.221512 4.965600 6.316071 5.451493 4.973901 6.368026 6.629496 2.375352 1.784504 0.000000 3.873976 5.779212 2.709793 3.558262 5.611904 6.156513 7.239211 3.225991 2.134878 2.739835 1.095475 4.688919 3.001081 2.164028 3.273848 3.535869 3.506118 3.970967 4.197613 6.345310 4.366984 7.078451 3.055401 2.415248 3.631403 0.000000 5.326437 7.429584 3.381901 4.068752 6.627899 7.419536 8.229823 4.172404 2.127202 2.786794 1.098006 5.586713 4.441385 2.168524 4.935727 4.888836 2.808739 5.726288 5.689607 7.189303 6.049127 8.295853 2.502508 2.658035 3.196583 1.762252 0.000000 2.821139 6.821615 2.615577 3.327436 2.067503 2.558163 4.225618 2.167432 4.017961 4.352699 4.980002 1.087086 2.859890 5.313668 3.111189 4.014848 6.024529 4.361938 5.053728 3.334444 5.176106 3.796659 4.451610 4.966667 5.093659 4.926177 5.953845 0.000000 4.308336 7.870853 2.614755 2.537995 2.083060 3.279324 3.981079 2.138462 3.629274 3.646877 4.980211 1.089520 3.475166 5.582814 4.284239 4.351703 6.021113 5.589516 5.640160 2.744209 6.143571 4.146419 3.794964 4.506661 4.057054 5.160972 5.745870 1.776455 0.000000 3.148928 7.110110 2.688410 4.725350 6.090944 6.591701 8.128565 3.877471 2.808317 4.222248 2.153584 4.816649 4.072817 1.094688 3.798950 5.195765 2.162727 4.728213 5.927430 7.124709 5.705829 7.781621 3.152600 4.467044 5.001984 2.498306 3.064447 4.588369 5.138467 0.000000 4.536650 7.325608 3.969020 5.586534 7.415429 7.918866 9.299990 5.033695 3.487038 4.702813 2.143346 6.235694 5.003202 1.095567 4.784852 5.813600 2.155437 5.401733 6.347742 8.327490 6.142847 9.017067 3.833568 4.641877 5.376787 2.422501 2.504558 6.160375 6.567050 1.753401 0.000000 4.911733 4.865422 3.851010 2.336222 3.409764 3.844513 3.962487 2.691789 3.980664 2.946292 4.533681 3.622851 2.138433 5.821163 3.368757 1.081818 6.940816 3.857029 2.136038 3.493007 3.366350 4.104981 4.907502 2.557494 3.667545 3.933976 4.971236 4.375856 4.279223 5.749869 6.315411 0.000000 5.534525 9.491971 4.545413 6.456358 8.158007 8.845124 10.221229 5.923037 4.170036 5.648036 3.516293 6.764682 6.433705 2.175718 6.312325 7.482736 1.094314 7.227021 8.285747 9.081810 8.150455 10.028586 3.861385 6.013008 6.047499 4.321467 3.790088 6.589424 6.756671 2.522192 2.465816 7.858984 0.000000 5.201276 9.321915 3.361712 5.103085 6.918690 7.791829 8.932959 4.749295 2.917549 4.365063 2.896619 5.509340 5.602045 2.189156 5.810764 6.646828 1.094054 6.947558 7.672254 7.715937 7.783029 8.907660 2.311736 4.971598 4.630921 3.898745 3.233534 5.509017 5.317729 2.512836 3.078420 6.846237 1.762421 0.000000 6.148749 9.459492 4.405944 5.827384 8.059308 8.903747 9.948553 5.676140 3.494272 4.732831 2.817160 6.741322 6.263193 2.181018 6.475854 7.077941 1.095737 7.404413 7.946962 8.774405 8.074455 9.956751 3.090373 5.029927 4.920927 3.792759 2.605359 6.849364 6.659508 3.080080 2.541942 7.250338 1.768284 1.768900 0.000000 2.788489 2.862293 5.071426 5.840105 5.527208 4.961097 6.797442 4.745316 5.843123 6.171575 5.481684 5.304411 3.418392 5.634413 2.153071 3.856797 7.076661 1.081578 3.402941 6.584976 2.153821 5.840136 6.811481 5.863228 7.258465 4.610523 6.362954 4.926982 6.336812 4.974447 5.622408 4.938549 7.415047 7.352579 7.803989 0.000000 5.625445 2.878674 5.702690 4.728360 5.125575 4.917379 5.260002 4.685193 5.874469 5.091278 5.893549 5.540186 3.419604 7.007846 3.863620 2.153524 8.379616 3.403774 1.082240 5.316898 2.154215 4.984370 6.923610 4.369528 5.883894 4.952764 6.302741 5.987177 6.416671 6.885631 7.163650 2.467228 9.171121 8.535067 8.698230 4.298782 0.000000 6.168221 7.936110 4.582622 2.940694 2.131941 3.237394 2.154950 3.454773 5.143296 4.279049 6.466404 2.848799 4.257332 7.507138 5.421678 4.283033 8.108225 6.388997 5.438646 1.078515 6.377448 3.160873 5.481901 4.832824 4.423816 6.407560 6.996193 3.812713 2.703827 7.250509 8.384345 3.704265 8.997484 7.508370 8.534023 7.327150 5.809705 0.000000 6.030504 6.208691 6.514995 5.640625 3.136154 2.101264 2.155298 5.227682 7.532714 6.971840 8.363329 4.478919 4.844263 9.150792 5.184795 4.680232 10.195077 5.405192 4.911923 3.144714 5.266998 1.079422 8.247997 7.091249 7.619946 7.837630 9.156104 4.648488 5.181980 8.553027 9.761852 4.809305 10.876224 9.840589 10.863540 6.012201 5.209821 4.174501 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2680712 0.2123066 0.1503755 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= 1027 RedAO= T EigKep= 1.00D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.99D-07 NBFU= 1024 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= 1145 1145 1145 1145 1145 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27577263285 -1817.34165185725 -0.065879224394 -1817.34156063660 0.000091220652 -1817.34211298374 -0.000552347145 -1817.34215042177 -0.000037438024 -1817.34215496480 -0.000004543033 -1817.34215560220 -0.000000637402 -1817.34215564501 -0.000000042809 -1817.34215565025 -0.000000005242 -1817.34215565095 -0.000000000698 -1817.34215565106 -0.000000000106 -1817.34215565051 0.000000000543 -1817.34215565100 -0.000000000482 -1817.34215565 13 1.811030747506e+03 -8.669808877734e+03 2.844786641179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT61629.400S Sun Sep 12 15:10:57 2021 GINC-COPERNICIO PAULAPLA 12-Sep-2021 0 Single Point propiconazole_RR CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3421557 RMSD=2.264e-09 Dipole=-2.1700689,0.4152596,-1.2269109 Quadrupole=-3.9075423,-0.3622286,4.2697708,-7.6490207,4.9978314,-0.4532562 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.7522874908 -0.9336355083 2.2908034192 0 2.2885622436 -4.1581212676 -0.7659776092 0 -1.8702952468 1.114435592 0.3400613499 0 -0.5692761968 1.8810311805 -1.3278105141 0 1.6197007699 2.2531118674 0.602226865 0 2.5541515784 1.4531652023 1.1841694855 0 3.5111103743 2.7951678204 -0.3589496741 0 -0.5251544949 1.2100380353 -0.0806710736 0 -2.7189623635 1.0573752993 -0.8402254521 0 -1.7584203066 1.4163964177 -1.9907378777 0 -3.3676078332 -0.3122970789 -0.990021587 0 0.2073072568 2.1227643474 0.9160867405 0 0.1483839315 -0.16699213 -0.2217323167 0 -4.2620434065 -0.7272853342 0.1851074781 0 0.0994214331 -1.1621872755 0.7620277101 0 0.9015163838 -0.4387523792 -1.3674756364 0 -5.4918304356 0.1625147288 0.3867598381 0 0.7439142197 -2.3863282294 0.603345455 0 1.5609630376 -1.6480595324 -1.5540196923 0 2.2094348249 3.0388568898 -0.3179588407 0 1.4670901728 -2.6128928981 -0.5602896684 0 3.6689899307 1.8184778506 0.5775803699 0 -3.4707487829 1.8365834105 -0.7049185264 0 -1.5294324843 0.542923296 -2.6097776428 0 -2.123074046 2.2257483756 -2.6218490765 0 -2.572262956 -1.0530667689 -1.126961134 0 -3.9541755192 -0.2981305653 -1.9181134189 0 0.1202057165 1.7239485958 1.9236157334 0 -0.2615197257 3.1053530344 0.8739483619 0 -3.6609863868 -0.7412567405 1.0999179207 0 -4.5888799143 -1.7589892741 0.0147222506 0 0.9735095067 0.3223304224 -2.1329165749 0 -6.1293519201 -0.2299806657 1.1849057289 0 -5.2156387345 1.1841920585 0.6639738358 0 -6.0957100647 0.2154802762 -0.5260178593 0 0.688264799 -3.1396093306 1.377478792 0 2.1361217024 -1.8302072308 -2.4524956021 0 1.6614718522 3.7517996863 -0.9134779032 0 4.6219187329 1.372738204 0.8192300168