Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF3 octanol EM64L-G16RevC.01 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523581/Gau-120468.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523581/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF3/opt-b #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 hexaconazole CONF3 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 35 35 16 14 14 14 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 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 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 2 2 2 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 (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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7401 1.7278 1.4079 0.9704 1.3361 1.4428 1.3326 1.3103 1.313 1.3444 1.5341 1.5447 1.5373 1.5247 1.0911 1.0941 1.0911 1.0853 1.5268 1.0936 1.0933 1.3966 1.3948 1.5223 1.0932 1.0947 1.3879 1.3837 1.0797 1.0923 1.091 1.0912 1.3818 1.0812 1.3819 1.0812 1.0788 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.7301 120.4123 109.6279 129.6151 102.9359 102.8237 106.0334 108.1777 110.035 109.1532 112.0439 111.1984 114.2388 109.7219 106.9728 109.1875 110.2925 106.1017 111.2949 109.2152 107.7092 108.4308 112.8405 107.2264 113.0188 109.4094 110.2173 108.4891 109.1567 106.3151 125.585 118.6874 115.7269 114.25 108.3758 109.508 108.9036 109.536 105.9286 122.7212 114.6948 122.5836 123.12 119.153 117.7243 111.2411 112.3613 111.0656 107.54 107.4129 106.9689 119.2108 120.1299 120.6593 118.9244 120.0076 121.0681 110.0963 123.0431 126.8571 119.3888 120.1862 120.4248 114.5079 121.9517 123.5403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -164.1562 -47.177 74.4809 174.5263 0.642 -57.4443 62.2387 178.3754 115.0711 -125.246 -9.1093 -0.9684 179.6742 -174.1185 6.524 -0.123 179.7866 0.8253 -179.8479 -0.4353 179.6567 -62.5196 174.5038 59.8297 -178.8422 58.1813 -56.4928 57.5425 -65.4341 179.8918 73.9491 -46.1985 -164.8241 -171.1036 68.7488 -49.8767 -46.9888 -167.1365 74.238 -176.8346 3.4822 65.4659 -114.2173 -56.9938 123.323 -179.7405 -58.7419 57.8197 -56.4745 64.5241 -178.9144 59.7419 -179.2595 -62.698 -65.0458 173.3491 58.2311 173.4351 51.8299 -63.288 57.9844 -63.6207 -178.7387 -1.0302 179.2273 178.6613 -1.0812 -179.3854 1.2242 0.9006 -178.4898 -55.3655 65.2672 -174.9549 65.9487 -173.4187 -53.6408 -178.6273 -57.9946 61.7833 -179.2786 0.6981 0.483 -179.5404 -0.1195 179.8777 179.2791 -0.7237 -179.786 0.3667 0.2375 -179.6098 179.6119 -0.542 -0.3853 179.4608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1895.9681304001 37 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= 558 RedAO= T EigKep= 1.72D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.46D-07 NBFU= 555 Berny optimization. local minimum Step number 14 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00341 0.00405 0.00443 0.00500 0.00736 0.00926 0.01331 0.01513 0.01684 0.02151 0.02228 0.02260 0.02288 0.02305 0.02321 0.02329 0.02584 0.02648 0.03271 0.03469 0.03629 0.03926 0.04718 0.04844 0.04867 0.04907 0.05297 0.05481 0.05528 0.05595 0.06543 0.07147 0.07462 0.08178 0.08477 0.08604 0.08677 0.09479 0.12270 0.12284 0.12443 0.12769 0.15772 0.15994 0.15996 0.16000 0.16004 0.16013 0.16038 0.16076 0.16731 0.17988 0.19445 0.21050 0.21963 0.22016 0.22442 0.22974 0.23065 0.24063 0.24694 0.24986 0.25048 0.26358 0.27783 0.28813 0.28948 0.29556 0.29972 0.30146 0.31424 0.32121 0.33502 0.34297 0.34400 0.34433 0.34467 0.34492 0.34572 0.34676 0.34729 0.34916 0.35085 0.35618 0.35838 0.35853 0.36102 0.36158 0.36262 0.39928 0.42186 0.43300 0.44827 0.45868 0.47982 0.48627 0.49539 0.50284 0.52561 0.53567 0.55815 0.60128 0.63309 0.67773 -3.51841553e-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 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 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 3.35183 3.32988 2.70697 1.83873 2.57391 2.75501 2.53836 2.50069 2.50803 2.56696 2.91300 2.93052 2.92338 2.89569 2.06115 2.06588 2.06141 2.05312 2.90162 2.06967 2.06996 2.65305 2.64693 2.89476 2.07110 2.07395 2.63283 2.62697 2.04213 2.07044 2.06711 2.06849 2.62132 2.04378 2.62076 2.04545 2.03910 2.03960 1.90004 2.10802 1.90812 2.26233 1.79720 1.80006 1.83342 1.88405 1.92321 1.90928 1.97532 1.93405 1.98796 1.91951 1.84739 1.90915 1.92752 1.86799 1.95280 1.89564 1.87115 1.88984 1.95400 1.89913 1.97745 1.90241 1.91224 1.89850 1.90913 1.86042 2.18734 2.07485 2.02098 1.99483 1.89084 1.90614 1.90044 1.91231 1.85395 2.14488 1.99741 2.14089 2.14885 2.06875 2.06554 1.93562 1.95522 1.93702 1.87875 1.88001 1.87399 2.07393 2.10079 2.10847 2.07021 2.10270 2.11028 1.92385 2.14232 2.21702 2.07861 2.09308 2.11149 1.99546 2.12807 2.15964 -2.79340 -0.75751 1.35672 3.05564 0.00860 -1.08021 1.00494 3.05431 1.94547 -2.25257 -0.20320 -0.01340 3.13020 -3.04949 0.09410 -0.00120 3.13587 0.01180 -3.13191 -0.00654 3.13967 -1.17573 2.95736 0.94527 3.08892 0.93882 -1.07327 0.92317 -1.22693 3.04416 1.19547 -0.89308 -2.98669 -3.10176 1.09287 -1.00074 -0.91199 -3.00055 1.18902 3.11839 -0.02902 1.07146 -2.07595 -1.08070 2.05507 3.09630 -1.07049 0.95914 -1.03116 1.08524 3.11487 1.02037 3.13677 -1.11678 -1.15690 3.00421 0.99202 3.00770 0.88561 -1.12657 0.98198 -1.14010 3.13090 -0.01984 3.12802 3.12741 -0.00791 -3.12919 0.02216 0.00713 -3.12470 -0.97756 1.12206 -3.06661 1.13923 -3.04434 -0.94982 -3.12314 -1.02352 1.07100 -3.13319 0.00816 0.00261 -3.13921 -0.00104 3.14142 3.13081 -0.00991 -3.14024 0.00402 0.00159 -3.13733 3.13950 -0.00479 -0.00296 3.13594 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00002 -0.00001 -0.00001 -0.00000 0.00010 0.00010 0.00010 0.00005 0.00005 0.00006 0.00006 0.00007 0.00010 -0.00001 -0.00000 0.00002 0.00002 0.00003 0.00006 0.00003 0.00006 0.00002 0.00004 -0.00001 0.00002 0.00027 0.00029 0.00032 0.00028 0.00029 0.00032 0.00025 0.00026 0.00029 0.00026 0.00022 0.00021 0.00023 0.00019 0.00018 0.00022 0.00018 0.00017 0.00004 0.00006 0.00002 0.00003 -0.00003 -0.00002 -0.00000 0.00000 -0.00005 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 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 -0.00003 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00007 0.00004 -0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00005 -0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00009 -0.00013 -0.00011 -0.00009 0.00002 0.00020 0.00019 0.00015 0.00007 0.00006 0.00001 -0.00003 0.00003 0.00009 0.00016 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00009 0.00010 0.00010 0.00005 0.00006 0.00006 0.00010 0.00011 0.00016 0.00005 0.00007 0.00012 0.00008 0.00009 0.00014 0.00005 0.00009 0.00002 0.00006 0.00000 0.00004 0.00033 0.00035 0.00036 0.00034 0.00035 0.00036 0.00031 0.00032 0.00033 0.00022 0.00019 0.00019 0.00020 0.00017 0.00017 0.00020 0.00017 0.00017 0.00004 0.00006 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 0.00003 3.35185 3.32991 2.70699 1.83872 2.57392 2.75500 2.53835 2.50067 2.50803 2.56696 2.91301 2.93052 2.92340 2.89568 2.06115 2.06589 2.06142 2.05313 2.90161 2.06968 2.06995 2.65305 2.64695 2.89475 2.07111 2.07395 2.63284 2.62697 2.04213 2.07044 2.06712 2.06850 2.62131 2.04377 2.62075 2.04545 2.03909 2.03961 1.90004 2.10800 1.90813 2.26233 1.79718 1.80005 1.83341 1.88398 1.92325 1.90927 1.97532 1.93408 1.98797 1.91951 1.84741 1.90913 1.92752 1.86797 1.95281 1.89562 1.87119 1.88983 1.95401 1.89908 1.97743 1.90244 1.91223 1.89851 1.90913 1.86041 2.18736 2.07486 2.02095 1.99482 1.89085 1.90612 1.90046 1.91230 1.85395 2.14489 1.99737 2.14091 2.14886 2.06877 2.06552 1.93562 1.95523 1.93702 1.87875 1.88000 1.87399 2.07392 2.10079 2.10848 2.07021 2.10270 2.11028 1.92384 2.14233 2.21701 2.07861 2.09308 2.11149 1.99548 2.12807 2.15963 -2.79349 -0.75764 1.35660 3.05555 0.00862 -1.08000 1.00513 3.05446 1.94553 -2.25252 -0.20319 -0.01343 3.13023 -3.04940 0.09426 -0.00121 3.13585 0.01182 -3.13195 -0.00655 3.13967 -1.17573 2.95737 0.94528 3.08901 0.93892 -1.07316 0.92322 -1.22688 3.04423 1.19557 -0.89297 -2.98653 -3.10170 1.09294 -1.00062 -0.91192 -3.00046 1.18917 3.11844 -0.02893 1.07148 -2.07589 -1.08070 2.05512 3.09663 -1.07015 0.95950 -1.03082 1.08559 3.11524 1.02068 3.13709 -1.11645 -1.15667 3.00440 0.99222 3.00789 0.88578 -1.12640 0.98218 -1.13993 3.13107 -0.01980 3.12808 3.12741 -0.00789 -3.12921 0.02214 0.00714 -3.12469 -0.97758 1.12204 -3.06662 1.13923 -3.04433 -0.94981 -3.12313 -1.02351 1.07101 -3.13321 0.00815 0.00259 -3.13924 -0.00107 3.14138 3.13078 -0.00996 -3.14024 0.00403 0.00159 -3.13733 3.13953 -0.00476 -0.00293 3.13597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001583 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.117848e-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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7737 1.7621 1.4325 0.973 1.3621 1.4579 1.3432 1.3233 1.3272 1.3584 1.5415 1.5508 1.547 1.5323 1.0907 1.0932 1.0909 1.0865 1.5355 1.0952 1.0954 1.4039 1.4007 1.5318 1.096 1.0975 1.3932 1.3901 1.0806 1.0956 1.0939 1.0946 1.3871 1.0815 1.3868 1.0824 1.079 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.8645 120.7807 109.3273 129.6222 102.9721 103.1357 105.047 107.948 110.192 109.3936 113.1773 110.8127 113.9017 109.9796 105.8478 109.3861 110.4386 107.028 111.887 108.612 107.209 108.2797 111.9557 108.8122 113.2995 109.0002 109.5631 108.7758 109.3852 106.594 125.3255 118.8803 115.7934 114.2955 108.337 109.2137 108.8874 109.5671 106.2233 122.8925 114.4429 122.6637 123.1201 118.5308 118.3469 110.9028 112.0257 110.9832 107.6447 107.7165 107.3719 118.8273 120.3664 120.8063 118.6141 120.4759 120.91 110.2282 122.7456 127.026 119.0954 119.9249 120.9795 114.3314 121.9296 123.7384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -160.0503 -43.4021 77.7341 175.0754 0.4927 -61.8912 57.5787 174.9991 111.4671 -129.063 -11.6426 -0.7676 179.3472 -174.7231 5.3918 -0.0687 179.6721 0.6759 -179.4451 -0.3745 179.89 -67.3643 169.444 54.1598 176.9823 53.7907 -61.4936 52.8937 -70.2979 174.4178 68.4956 -51.1697 -171.125 -177.7176 62.6171 -57.3382 -52.2534 -171.9187 68.126 178.6708 -1.6626 61.3901 -118.9433 -61.9196 117.747 177.405 -61.3348 54.9548 -59.0808 62.1794 178.469 58.4631 179.7234 -63.987 -66.2853 172.1284 56.8386 172.3282 50.742 -64.5478 56.2635 -65.3227 179.3875 -1.1369 179.2225 179.1874 -0.4532 -179.2894 1.2697 0.4085 -179.0324 -56.0102 64.2891 -175.7036 65.2728 -174.4278 -54.4205 -178.9429 -58.6436 61.3637 -179.5188 0.4678 0.1497 -179.8638 -0.0596 179.9901 179.3823 -0.568 -179.9226 0.2305 0.0909 -179.7559 179.8802 -0.2742 -0.1697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0469884830 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.310407 0.000000 4.625396 6.636923 0.000000 3.755056 6.458749 2.981917 0.000000 4.882402 6.608398 2.860309 1.336117 0.000000 4.840914 6.274415 4.819313 2.168493 2.232837 0.000000 3.238952 6.077462 1.407943 2.467123 2.966099 4.418914 0.000000 3.389913 6.835506 2.351373 3.791069 4.430988 5.818149 1.534114 0.000000 3.244796 6.812984 2.392761 1.442848 2.412221 3.576732 1.544688 2.508895 0.000000 4.244945 6.719971 2.919741 5.027017 5.454042 6.925449 2.568824 1.524720 3.902687 0.000000 2.757851 4.542291 2.414255 2.849769 3.290316 4.196464 1.537298 2.546974 2.542967 3.054239 0.000000 5.040220 7.844733 4.313150 6.317231 6.853745 8.281194 3.928635 2.544910 5.051639 1.526817 4.467611 0.000000 1.740052 3.978932 3.749973 3.387101 4.131308 4.353257 2.610114 3.245163 3.168893 3.773990 1.396646 4.942622 0.000000 4.007434 3.980072 2.692146 3.607045 3.549868 4.551773 2.523379 3.562260 3.626979 3.628330 1.394824 5.105165 2.363769 0.000000 6.040975 9.223232 4.695344 6.792304 7.278424 8.893666 4.545181 3.131359 5.435246 2.560858 5.462020 1.522342 6.087205 6.135588 0.000000 2.640426 2.690343 4.845631 4.408334 4.982521 4.825961 3.884283 4.530840 4.465519 4.786607 2.442243 5.903073 1.387874 2.751000 7.186622 0.000000 4.495000 2.701142 4.069320 4.583734 4.507076 5.012411 3.825282 4.764524 4.806326 4.668391 2.443232 6.038610 2.758997 1.383728 7.224628 2.398543 0.000000 3.731791 6.245883 4.227803 1.332625 2.181124 1.313025 3.538376 4.787708 2.511917 6.014687 3.487126 7.271262 3.549440 4.218021 7.863286 4.298925 4.876366 0.000000 3.942912 1.727820 4.962540 4.910674 5.132380 5.127931 4.349835 5.152169 5.136732 5.160044 2.814525 6.388357 2.389007 2.382030 7.690296 1.381790 1.381913 4.898866 0.000000 5.373624 6.472007 4.080561 2.070231 1.310277 1.344370 4.073870 5.569612 3.451304 6.566975 4.027394 7.993953 4.596732 4.126349 8.516233 5.166272 4.749902 2.077243 5.225308 0.000000 2.665383 6.819018 3.301840 4.013555 4.911155 5.936056 2.161842 1.091051 2.721676 2.146776 2.831105 2.754834 3.039252 4.057220 3.457332 4.321609 5.097985 4.778392 5.196373 5.932213 0.000000 4.198200 7.880570 2.555604 4.048798 4.634791 6.193956 2.128519 1.094125 2.666357 2.163102 3.466263 2.798316 4.233884 4.424425 2.805883 5.561937 5.708101 5.153761 6.178723 5.864487 1.746327 0.000000 4.197762 7.841252 2.523430 2.075698 2.724944 4.175145 2.154584 2.794736 1.091086 4.199866 3.463975 5.212960 4.218882 4.425487 5.285847 5.533283 5.694052 3.219853 6.150145 3.874140 3.153333 2.503808 0.000000 2.596342 6.947368 3.340301 2.052437 3.282964 3.889890 2.205806 2.707380 1.085348 4.173052 2.938660 5.120087 3.099242 4.221066 5.549191 4.402726 5.264725 2.627823 5.326542 4.110030 2.470072 2.911140 1.752099 0.000000 3.916777 5.762240 3.309811 5.156635 5.587037 6.834533 2.804200 2.151535 4.220458 1.093644 2.690503 2.141563 3.208019 3.115929 3.479542 3.992977 3.916378 5.987173 4.292365 6.559216 2.501851 3.062033 4.751200 4.435820 0.000000 5.104978 7.008481 2.599511 5.222883 5.387254 7.101805 2.809560 2.161560 4.217406 1.093336 3.383086 2.149916 4.381878 3.612209 2.788843 5.334365 4.710321 6.329956 5.465288 6.541117 3.056342 2.519417 4.376938 4.723391 1.750212 0.000000 5.754270 7.898208 4.956926 7.146216 7.589087 9.028963 4.701862 3.467992 5.962851 2.139753 5.020205 1.093172 5.478799 5.429993 2.142630 6.253102 6.206444 8.086665 6.580828 8.696777 3.715845 3.808504 6.176301 6.083217 2.396405 2.482878 0.000000 4.574074 7.808997 4.896392 6.448130 7.168072 8.354750 4.211274 2.775328 5.159835 2.155440 4.624826 1.094727 4.795847 5.449360 2.151868 5.725969 6.288345 7.257125 6.405000 8.242392 2.535136 3.126188 5.417764 4.998015 2.488461 3.054527 1.746514 0.000000 4.963856 6.640425 0.970411 2.559483 2.067677 4.169193 1.949733 3.196763 2.451773 3.864550 2.695504 5.278188 4.005179 2.780128 5.639855 5.003876 4.075101 3.789798 5.020997 3.265858 4.042927 3.362596 2.571937 3.510867 4.151924 3.530307 5.912262 5.827502 0.000000 4.890442 4.815398 2.269355 3.855687 3.485958 4.906720 2.689607 3.729420 3.856725 3.680597 2.139723 5.179878 3.351101 1.079660 6.036154 3.830265 2.114332 4.680539 3.348569 4.192507 4.461613 4.412473 4.437134 4.648794 3.378254 3.345008 5.464297 5.719783 2.285005 0.000000 6.671637 9.461751 4.491295 6.917812 7.209500 9.015410 4.674862 3.475096 5.641461 2.800222 5.656918 2.171500 6.488668 6.138854 1.092265 7.577472 7.271998 8.088673 7.919036 8.479864 4.074760 3.058384 5.393013 5.949826 3.764556 2.583902 2.531962 3.068913 5.402184 5.849025 0.000000 5.749868 9.461669 4.554872 6.314188 6.893732 8.457291 4.300144 2.892009 4.902864 2.890875 5.411466 2.184354 6.006628 6.260167 1.090955 7.224190 7.435963 7.370802 7.855678 8.139123 3.113802 2.279726 4.628350 4.935441 3.887432 3.228568 3.067874 2.506977 5.441627 6.200285 1.761096 0.000000 6.797947 10.012971 5.785119 7.824189 8.354046 9.923278 5.593698 4.135039 6.443488 3.501227 6.445513 2.168472 6.963167 7.122498 1.091154 8.008601 8.145677 8.857951 8.543996 9.586150 4.301565 3.820940 6.285082 6.466810 4.291645 3.763668 2.450470 2.511782 6.730864 7.053485 1.759825 1.753751 0.000000 2.734932 2.839923 5.826645 5.103515 5.808321 5.331233 4.753601 5.259900 5.164568 5.550962 3.414239 6.507247 2.145113 3.832112 7.820945 1.081162 3.381361 4.780071 2.145197 5.883434 4.857473 6.279793 6.244977 4.904275 4.741987 6.212133 6.851208 6.167572 5.995185 4.911407 8.318517 7.829391 8.567838 0.000000 5.576061 2.865397 4.641799 5.369937 5.065205 5.630043 4.663153 5.611742 5.681047 5.363155 3.412707 6.720595 3.840063 2.140130 7.877597 3.384059 1.081208 5.683141 2.149607 5.218622 6.050048 6.504581 6.493706 6.236349 4.622216 5.228810 6.770147 7.073835 4.565724 2.426841 7.810596 8.170146 8.789980 4.283342 0.000000 3.245207 6.376765 4.880949 2.123128 3.208321 2.141801 3.937084 4.948730 2.850713 6.226224 3.828188 7.348983 3.525810 4.760749 7.980366 4.246623 5.333489 1.078849 5.097674 3.134881 4.696872 5.346522 3.606080 2.526719 6.163667 6.707970 8.196375 7.173629 4.605113 5.374982 8.343295 7.440560 8.909561 4.505536 6.235560 0.000000 6.369049 6.801105 4.683311 3.109854 2.092057 2.138638 4.909220 6.426998 4.433768 7.308568 4.802708 8.774559 5.444641 4.628434 9.282819 5.870640 5.114998 3.119476 5.710450 1.078793 6.879173 6.705944 4.767009 5.160707 7.279529 7.159735 9.415716 9.102072 3.777996 4.541564 9.151238 8.956984 10.366320 6.613246 5.376764 4.148302 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3123569 0.2343010 0.1727172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.369512 0.000000 4.682854 6.705827 0.000000 4.037706 6.572176 2.960599 0.000000 5.233353 6.919177 2.860202 1.362055 0.000000 5.279664 6.449114 4.779764 2.190558 2.253342 0.000000 3.269689 6.127188 1.432469 2.493168 3.053304 4.461608 0.000000 3.356752 6.915184 2.361079 3.829742 4.484656 5.894924 1.541495 0.000000 3.351877 6.848980 2.413694 1.457886 2.452147 3.613866 1.550764 2.523615 0.000000 4.086755 6.739378 2.967634 5.063501 5.538895 6.985027 2.576496 1.532333 3.919559 0.000000 2.796734 4.582053 2.444367 2.918262 3.492520 4.293322 1.546988 2.578079 2.550069 3.043148 0.000000 4.923412 7.930394 4.330103 6.372034 6.917692 8.378456 3.948009 2.562613 5.084849 1.535469 4.499864 0.000000 1.773712 4.015105 3.786746 3.561469 4.435419 4.627079 2.622181 3.249564 3.212005 3.683099 1.403931 4.914781 0.000000 4.052825 4.017884 2.720752 3.574934 3.672859 4.491681 2.539335 3.633819 3.599845 3.711115 1.400694 5.219405 2.375774 0.000000 6.026827 9.284512 4.650295 6.839041 7.261078 8.963189 4.561977 3.167412 5.502752 2.576761 5.484656 1.531839 6.094628 6.188787 0.000000 2.670628 2.721450 4.888865 4.571048 5.312314 5.111174 3.903074 4.553433 4.500695 4.714691 2.454275 5.897029 1.393234 2.766774 7.202276 0.000000 4.542441 2.732497 4.104563 4.582062 4.684114 4.988404 3.846758 4.838684 4.789322 4.736164 2.454026 6.156088 2.772954 1.390133 7.281745 2.414109 0.000000 4.094419 6.276151 4.186638 1.343243 2.206929 1.327191 3.549370 4.850123 2.535238 6.045293 3.503766 7.354539 3.714913 4.091260 7.963469 4.437984 4.763516 0.000000 3.978234 1.762099 4.998126 4.990161 5.401821 5.266241 4.365225 5.198067 5.139671 5.151050 2.819985 6.443230 2.393525 2.387964 7.722436 1.387141 1.386844 4.901069 0.000000 5.805688 6.813469 4.063219 2.101317 1.323307 1.358374 4.154643 5.644152 3.497859 6.656990 4.220344 8.082873 4.942092 4.205769 8.525074 5.552132 4.898142 2.103813 5.518014 0.000000 2.648731 6.971902 3.313392 4.066486 4.984313 6.065855 2.171366 1.090712 2.705461 2.155745 2.907922 2.795504 3.102519 4.174032 3.535128 4.411527 5.232260 4.882404 5.312018 6.047841 0.000000 4.234332 7.941535 2.491701 4.065233 4.595285 6.235343 2.119369 1.093217 2.706148 2.170973 3.478875 2.807940 4.257381 4.442831 2.838338 5.593039 5.736402 5.220965 6.204797 5.854934 1.755884 0.000000 4.242278 7.893394 2.570800 2.080992 2.721450 4.206257 2.157782 2.754025 1.090852 4.200398 3.477935 5.193788 4.243376 4.432444 5.300512 5.561626 5.708631 3.252246 6.167665 3.891255 3.037145 2.481132 0.000000 2.648947 6.881879 3.367251 2.059874 3.316388 3.919725 2.201175 2.764659 1.086464 4.197667 2.881661 5.200868 3.056027 4.134795 5.725453 4.340629 5.169259 2.644312 5.234847 4.149213 2.495274 3.061745 1.770514 0.000000 3.660422 5.798349 3.416568 5.207396 5.748196 6.922974 2.824164 2.154143 4.216875 1.095223 2.693582 2.154003 3.067728 3.275427 3.497956 3.884668 4.053220 6.007368 4.301658 6.724148 2.490625 3.065822 4.738246 4.384836 0.000000 4.936245 6.911244 2.618266 5.213332 5.416511 7.075135 2.783857 2.161468 4.228572 1.095373 3.289796 2.161948 4.224869 3.587491 2.794987 5.174808 4.659474 6.292252 5.344229 6.551884 3.059385 2.527772 4.418632 4.744895 1.756298 0.000000 5.565660 7.935767 4.999559 7.197141 7.675573 9.113438 4.720196 3.485063 5.990925 2.148885 5.029208 1.095981 5.396014 5.544298 2.152821 6.183641 6.314521 8.144938 6.595320 8.798497 3.744626 3.825731 6.173546 6.133186 2.403655 2.507427 0.000000 4.478505 8.006851 4.916653 6.518583 7.254196 8.505906 4.236361 2.778990 5.174491 2.161316 4.709741 1.097486 4.834404 5.626401 2.162658 5.809169 6.492392 7.380102 6.559392 8.375152 2.564709 3.109832 5.340041 5.058641 2.506855 3.064608 1.754349 0.000000 5.071174 6.753606 0.973012 2.501962 2.033669 4.087712 1.974852 3.201780 2.449657 3.917895 2.755170 5.298584 4.088081 2.821964 5.586209 5.097771 4.134596 3.707579 5.098720 3.211091 4.047298 3.286335 2.603689 3.504018 4.274789 3.556356 5.964284 5.851281 0.000000 4.929714 4.859989 2.278622 3.730758 3.468819 4.707596 2.694765 3.809025 3.796578 3.828313 2.139085 5.337343 3.359844 1.080648 6.100891 3.847273 2.127634 4.460770 3.360646 4.105525 4.570233 4.416466 4.424194 4.553534 3.630639 3.406931 5.652776 5.919844 2.273756 0.000000 6.640339 9.425389 4.440099 6.951735 7.168730 9.035505 4.687896 3.521762 5.727713 2.816036 5.635276 2.178195 6.447306 6.127257 1.095629 7.524347 7.245788 8.154399 7.866718 8.444487 4.154173 3.120417 5.472065 6.138881 3.775309 2.588920 2.534182 3.078791 5.341796 5.856493 0.000000 5.816871 9.556945 4.459581 6.350493 6.827026 8.526102 4.303403 2.916977 4.967245 2.894833 5.443774 2.190863 6.060875 6.296632 1.093868 7.290348 7.488858 7.488829 7.914107 8.112562 3.198854 2.291960 4.612328 5.150933 3.899462 3.211971 3.077689 2.518071 5.329679 6.216102 1.767342 0.000000 6.780343 10.102527 5.744838 7.876048 8.337983 10.008887 5.613542 4.167536 6.507771 3.519447 6.481296 2.178428 6.982302 7.197556 1.094600 8.041586 8.230424 8.973668 8.601397 9.602473 4.375338 3.847167 6.284128 6.644092 4.313044 3.780359 2.465469 2.520168 6.680017 7.141297 1.768742 1.763431 0.000000 2.759434 2.863776 5.871351 5.309572 6.173754 5.709866 4.773389 5.270079 5.216849 5.444172 3.427964 6.465629 2.152733 3.848267 7.825810 1.081520 3.396176 4.998726 2.151855 6.333601 4.934340 6.314824 6.279754 4.860297 4.573322 6.027355 6.727652 6.216104 6.096172 4.928777 8.254972 7.904586 8.587610 0.000000 5.624574 2.884687 4.681716 5.326698 5.190956 5.514295 4.690941 5.703630 5.655436 5.476244 3.427703 6.880677 3.855318 2.151827 7.954293 3.397739 1.082407 5.506707 2.153410 5.288049 6.198475 6.538741 6.509844 6.135208 4.825726 5.225066 6.939362 7.319663 4.619535 2.452290 7.797682 8.226923 8.898875 4.295032 0.000000 3.559654 6.236210 4.829896 2.129941 3.234489 2.156508 3.914188 5.008241 2.866318 6.226381 3.748432 7.433627 3.565156 4.542367 8.133205 4.229364 5.094090 1.079044 4.940775 3.161541 4.803341 5.459724 3.652350 2.539980 6.106307 6.643992 8.233647 7.301182 4.515372 5.101923 8.459450 7.643837 9.084878 4.576478 5.941032 0.000000 6.824633 7.266682 4.676088 3.141949 2.103997 2.153754 5.005857 6.504114 4.482265 7.416964 5.038444 8.865658 5.835288 4.778722 9.257909 6.333500 5.360016 3.146614 6.105454 1.079312 6.999551 6.671922 4.779147 5.200805 7.492066 7.184985 9.532833 9.241588 3.743694 4.514327 9.074211 8.880213 10.346292 7.143650 5.548780 4.175848 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2968814 0.2324704 0.1671295 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1870.6037627815 37 37 37 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 -0.0458837005 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 578 A 558 A 558 890 578 82 82 1873.4969846635 37 37 37 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 -0.0464789541 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 578 A 558 A 558 890 578 82 82 1874.9929797679 37 37 37 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 -0.0462829613 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 578 A 558 A 558 890 578 82 82 1873.3646768340 37 37 37 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 -0.0461690385 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 578 A 558 A 558 890 578 82 82 1872.7082474919 37 37 37 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 -0.0461529189 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 578 A 558 A 558 890 578 82 82 1873.4258983368 37 37 37 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 -0.0461969458 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 578 A 558 A 558 890 578 82 82 1873.3760580693 37 37 37 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 -0.0461814183 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 578 A 558 A 558 890 578 82 82 1873.5545821802 37 37 37 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 -0.0462248157 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 578 A 558 A 558 890 578 82 82 1873.4076919848 37 37 37 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 -0.0462293035 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 578 A 558 A 558 890 578 82 82 1873.5357186384 37 37 37 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 -0.0462356403 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 578 A 558 A 558 890 578 82 82 1873.5457294606 37 37 37 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 -0.0462336932 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 578 A 558 A 558 890 578 82 82 1873.5502321914 37 37 37 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 -0.0462345500 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 578 A 558 A 558 890 578 82 82 1873.5706977385 37 37 37 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 -0.0462371020 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= 558 RedAO= T EigKep= 1.79D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.64D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.36917081670 -1703.58353207930 -0.214361262604 -1703.89679714689 -0.313265067584 -1703.90966222762 -0.012865080729 -1703.92275672629 -0.013094498676 -1703.92321604156 -0.000459315263 -1703.92327094880 -0.000054907244 -1703.92327407636 -0.000003127557 -1703.92327436636 -0.000000290008 -1703.92327441620 -0.000000049830 -1703.92327441815 -0.000000001955 -1703.92327441852 -0.000000000375 -1703.92327441876 -0.000000000239 -1703.92327441852 0.000000000241 -1703.92327441882 -0.000000000300 -1703.92327442 15 1.698947061704e+03 -7.801701727638e+03 2.502916061613e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. 1.08581717e+00 -4.52544109e-03 5.31508657e-01 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 17 17 8 7 7 7 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 0.004363933 -0.003292751 -0.013946088 -0.010608562 0.011028392 -0.000045889 0.004511087 -0.004139863 0.012799896 0.008168755 0.000701452 -0.008509907 0.007236256 -0.002519528 0.017755107 -0.015424765 -0.001193781 -0.002922939 0.001093920 0.002957050 -0.010864171 0.003276199 -0.001762797 -0.002975746 0.007116917 -0.002959324 -0.004761172 -0.001169967 0.002439606 0.001521049 -0.000100235 0.000412220 0.001701059 0.000954215 0.002561280 -0.000788102 -0.002049083 0.001856122 0.004851641 0.000617182 -0.000502793 0.004447631 0.003225738 -0.001944092 -0.000120620 -0.001831588 0.002209334 -0.004081541 -0.000865037 0.001029745 0.005081753 0.001646969 0.001921370 -0.016810380 0.005466164 -0.005738965 -0.000121380 -0.011508709 -0.003391844 0.012656342 -0.000681572 0.000486955 -0.000234040 -0.000907800 -0.000618520 0.001316911 0.000093669 0.000194792 0.001872708 -0.000453176 0.001280124 -0.000062255 -0.001397526 0.000445073 -0.000284958 -0.000292362 -0.001090146 0.001175152 0.000544410 0.001704148 0.001005445 -0.000510193 0.000118869 -0.001930481 -0.001652087 -0.001181136 0.000776843 0.000700200 -0.001116236 -0.000028122 -0.000203048 -0.000426974 0.002334456 -0.000718621 -0.001625119 -0.000947371 0.002138650 0.001057321 -0.000747887 -0.000159578 0.000221519 -0.000441041 -0.000769547 0.000833685 0.000596303 0.000341173 0.000248735 0.000140066 -0.000191983 -0.000203925 0.000591729 0.017755107 0.004742344 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.92696912127 -1703.92697058970 -0.000001468428 -1703.92697059654 -0.000000006842 -1703.92697060963 -0.000000013089 -1703.92697061121 -0.000000001579 -1703.92697061120 0.000000000012 -1703.92697061123 -0.000000000035 -1703.92697061122 0.000000000014 -1703.92697061113 0.000000000089 -1703.92697061 9 1.698339207934e+03 -7.756303907915e+03 2.480518775562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT140323.100S Wed Jul 14 10:56:24 2021 9.66275626e-01 -6.55303786e-02 6.08052127e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9269706 2.81E-9 4.148E-6 -6.7605097,-1.4541478,8.2146575,-2.4771639,-4.6845529,3.1994143 C01 [X(C14H17Cl2N3O1)] 0.9439474 -0.1720815 -0.6221426 -0.000004203 0.000005120 -0.000005426 -0.000000900 0.000006439 0.000005978 -0.000001371 -0.000011825 0.000002811 -0.000004726 -0.000003504 -0.000005464 -0.000003345 -0.000001904 0.000009202 -0.000005047 -0.000000244 0.000003821 -0.000002101 0.000010155 -0.000006514 0.000001057 0.000000891 0.000001317 -0.000011600 0.000001779 0.000011497 0.000001523 -0.000003239 -0.000006252 0.000003392 -0.000003180 -0.000002459 0.000000252 -0.000003205 -0.000001405 -0.000002374 0.000000391 0.000008867 0.000001736 0.000001730 0.000002638 -0.000003064 -0.000002169 -0.000006786 -0.000004001 0.000005995 0.000002971 0.000002798 0.000002141 0.000002461 0.000003563 0.000007251 0.000000360 0.000007323 -0.000003534 0.000002349 0.000007814 0.000006783 0.000001485 0.000001721 -0.000001292 -0.000000858 0.000000532 -0.000003366 -0.000002876 -0.000001836 -0.000002472 -0.000004061 0.000001381 -0.000001706 -0.000001547 -0.000000107 -0.000000341 0.000000177 0.000003511 -0.000001361 -0.000003425 0.000002271 -0.000001284 -0.000003729 -0.000001206 -0.000001760 -0.000003273 0.000004204 0.000002919 -0.000000865 0.000001511 0.000002785 0.000001950 0.000001802 -0.000003532 -0.000005358 -0.000000316 -0.000004530 -0.000005601 0.000001069 -0.000003729 -0.000006355 0.000000529 0.000002017 0.000003407 0.000003364 -0.000000152 0.000003992 -0.000004841 0.000000433 0.000003413 -0.000000313 0.000001500 0.000003557 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF3 octanol EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF3 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 35 35 16 14 14 14 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 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 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 2 2 2 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 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 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/hexaconazole/octanol/CONF3/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7737 1.7621 1.4325 0.973 1.3621 1.4579 1.3432 1.3233 1.3272 1.3584 1.5415 1.5508 1.547 1.5323 1.0907 1.0932 1.0909 1.0865 1.5355 1.0952 1.0954 1.4039 1.4007 1.5318 1.096 1.0975 1.3932 1.3901 1.0806 1.0956 1.0939 1.0946 1.3871 1.0815 1.3868 1.0824 1.079 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.8645 120.7807 109.3273 129.6222 102.9721 103.1357 105.047 107.948 110.192 109.3936 113.1773 110.8127 113.9017 109.9796 105.8478 109.3861 110.4386 107.028 111.887 108.612 107.209 108.2797 111.9557 108.8122 113.2995 109.0002 109.5631 108.7758 109.3852 106.594 125.3255 118.8803 115.7934 114.2955 108.337 109.2137 108.8874 109.5671 106.2233 122.8925 114.4429 122.6637 123.1201 118.5308 118.3469 110.9028 112.0257 110.9832 107.6447 107.7165 107.3719 118.8273 120.3664 120.8063 118.6141 120.4759 120.91 110.2282 122.7456 127.026 119.0954 119.9249 120.9795 114.3314 121.9296 123.7384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -160.0503 -43.4021 77.7341 175.0754 0.4927 -61.8912 57.5787 174.9991 111.4671 -129.063 -11.6426 -0.7676 179.3472 -174.7231 5.3918 -0.0687 179.6721 0.6759 -179.4451 -0.3745 179.89 -67.3643 169.444 54.1598 176.9823 53.7907 -61.4936 52.8937 -70.2979 174.4178 68.4956 -51.1697 -171.125 -177.7176 62.6171 -57.3382 -52.2534 -171.9187 68.126 178.6708 -1.6626 61.3901 -118.9433 -61.9196 117.747 177.405 -61.3348 54.9548 -59.0808 62.1794 178.469 58.4631 179.7234 -63.987 -66.2853 172.1284 56.8386 172.3282 50.742 -64.5478 56.2635 -65.3227 179.3875 -1.1369 179.2225 179.1874 -0.4532 -179.2894 1.2697 0.4085 -179.0324 -56.0102 64.2891 -175.7036 65.2728 -174.4278 -54.4205 -178.9429 -58.6436 61.3637 -179.5188 0.4678 0.1497 -179.8638 -0.0596 179.9901 179.3823 -0.568 -179.9226 0.2305 0.0909 -179.7559 179.8802 -0.2742 -0.1697 179.6759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00177 0.00220 0.00336 0.00392 0.00597 0.00927 0.01079 0.01260 0.01366 0.01687 0.01801 0.02063 0.02389 0.02464 0.02510 0.02667 0.02961 0.03440 0.03692 0.03748 0.03803 0.03854 0.03900 0.04039 0.04158 0.04329 0.04533 0.04598 0.05127 0.05744 0.06367 0.07071 0.07249 0.07315 0.07544 0.07677 0.08035 0.08245 0.10170 0.10987 0.11029 0.11397 0.11769 0.11849 0.11984 0.12332 0.12785 0.13276 0.13948 0.14675 0.15408 0.15697 0.17118 0.17754 0.18050 0.18973 0.19503 0.20077 0.20317 0.21584 0.22138 0.22227 0.22804 0.23905 0.24472 0.25114 0.25782 0.26273 0.26669 0.28036 0.28736 0.30068 0.30386 0.31956 0.32042 0.32460 0.32785 0.32951 0.33129 0.33430 0.33925 0.34029 0.34062 0.34229 0.34787 0.35398 0.36177 0.36306 0.36555 0.36809 0.36989 0.37230 0.39306 0.39803 0.40787 0.43911 0.45677 0.46097 0.46490 0.48230 0.50444 0.50821 0.56385 0.63034 Angle between quadratic step and forces= 80.62 degrees. 1 2 0.00048391 0.00000015 0.00000009 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 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 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 3.35183 3.32988 2.70697 1.83873 2.57391 2.75501 2.53836 2.50069 2.50803 2.56696 2.91300 2.93052 2.92338 2.89569 2.06115 2.06588 2.06141 2.05312 2.90162 2.06967 2.06996 2.65305 2.64693 2.89476 2.07110 2.07395 2.63283 2.62697 2.04213 2.07044 2.06711 2.06849 2.62132 2.04378 2.62076 2.04545 2.03910 2.03960 1.90004 2.10802 1.90812 2.26233 1.79720 1.80006 1.83342 1.88405 1.92321 1.90928 1.97532 1.93405 1.98796 1.91951 1.84739 1.90915 1.92752 1.86799 1.95280 1.89564 1.87115 1.88984 1.95400 1.89913 1.97745 1.90241 1.91224 1.89850 1.90913 1.86042 2.18734 2.07485 2.02098 1.99483 1.89084 1.90614 1.90044 1.91231 1.85395 2.14488 1.99741 2.14089 2.14885 2.06875 2.06554 1.93562 1.95522 1.93702 1.87875 1.88001 1.87399 2.07393 2.10079 2.10847 2.07021 2.10270 2.11028 1.92385 2.14232 2.21702 2.07861 2.09308 2.11149 1.99546 2.12807 2.15964 -2.79340 -0.75751 1.35672 3.05564 0.00860 -1.08021 1.00494 3.05431 1.94547 -2.25257 -0.20320 -0.01340 3.13020 -3.04949 0.09410 -0.00120 3.13587 0.01180 -3.13191 -0.00654 3.13967 -1.17573 2.95736 0.94527 3.08892 0.93882 -1.07327 0.92317 -1.22693 3.04416 1.19547 -0.89308 -2.98669 -3.10176 1.09287 -1.00074 -0.91199 -3.00055 1.18902 3.11839 -0.02902 1.07146 -2.07595 -1.08070 2.05507 3.09630 -1.07049 0.95914 -1.03116 1.08524 3.11487 1.02037 3.13677 -1.11678 -1.15690 3.00421 0.99202 3.00770 0.88561 -1.12657 0.98198 -1.14010 3.13090 -0.01984 3.12802 3.12741 -0.00791 -3.12919 0.02216 0.00713 -3.12470 -0.97756 1.12206 -3.06661 1.13923 -3.04434 -0.94982 -3.12314 -1.02352 1.07100 -3.13319 0.00816 0.00261 -3.13921 -0.00104 3.14142 3.13081 -0.00991 -3.14024 0.00402 0.00159 -3.13733 3.13950 -0.00479 -0.00296 3.13594 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00006 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00015 -0.00019 -0.00017 -0.00005 -0.00000 0.00021 0.00022 0.00016 0.00015 0.00016 0.00010 -0.00001 0.00005 0.00004 0.00010 0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00012 0.00012 0.00013 0.00019 0.00019 0.00020 0.00014 0.00013 0.00015 0.00014 0.00013 0.00021 0.00010 0.00009 0.00017 0.00014 0.00012 0.00020 0.00008 0.00012 0.00007 0.00011 0.00005 0.00008 0.00050 0.00052 0.00052 0.00051 0.00052 0.00052 0.00048 0.00049 0.00050 0.00030 0.00028 0.00029 0.00028 0.00026 0.00026 0.00029 0.00027 0.00027 0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 -0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00006 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00015 -0.00019 -0.00017 -0.00005 -0.00000 0.00021 0.00022 0.00016 0.00015 0.00016 0.00010 -0.00001 0.00005 0.00004 0.00010 0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00012 0.00012 0.00013 0.00019 0.00019 0.00020 0.00014 0.00013 0.00015 0.00014 0.00013 0.00021 0.00010 0.00009 0.00017 0.00014 0.00012 0.00020 0.00008 0.00012 0.00007 0.00011 0.00005 0.00008 0.00050 0.00052 0.00052 0.00051 0.00052 0.00052 0.00048 0.00049 0.00050 0.00030 0.00028 0.00029 0.00028 0.00026 0.00026 0.00029 0.00027 0.00027 0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 -0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00002 3.35185 3.32991 2.70700 1.83872 2.57393 2.75499 2.53835 2.50067 2.50804 2.56696 2.91300 2.93053 2.92338 2.89568 2.06115 2.06589 2.06142 2.05313 2.90161 2.06967 2.06995 2.65304 2.64694 2.89475 2.07111 2.07395 2.63284 2.62697 2.04213 2.07044 2.06712 2.06850 2.62130 2.04377 2.62075 2.04545 2.03909 2.03961 1.90002 2.10800 1.90813 2.26234 1.79719 1.80005 1.83341 1.88399 1.92322 1.90927 1.97532 1.93409 1.98798 1.91950 1.84741 1.90914 1.92751 1.86797 1.95283 1.89564 1.87118 1.88983 1.95400 1.89907 1.97743 1.90244 1.91223 1.89850 1.90913 1.86041 2.18737 2.07485 2.02095 1.99483 1.89085 1.90613 1.90046 1.91230 1.85395 2.14489 1.99738 2.14091 2.14886 2.06877 2.06552 1.93562 1.95522 1.93702 1.87875 1.88000 1.87399 2.07392 2.10078 2.10848 2.07021 2.10269 2.11028 1.92384 2.14233 2.21701 2.07861 2.09308 2.11149 1.99547 2.12807 2.15963 -2.79356 -0.75770 1.35655 3.05559 0.00860 -1.07999 1.00515 3.05447 1.94562 -2.25242 -0.20310 -0.01341 3.13024 -3.04945 0.09420 -0.00119 3.13586 0.01181 -3.13195 -0.00656 3.13968 -1.17561 2.95747 0.94540 3.08911 0.93901 -1.07307 0.92331 -1.22680 3.04431 1.19561 -0.89295 -2.98649 -3.10165 1.09297 -1.00057 -0.91186 -3.00042 1.18923 3.11847 -0.02890 1.07153 -2.07584 -1.08065 2.05516 3.09680 -1.06998 0.95966 -1.03065 1.08575 3.11539 1.02085 3.13726 -1.11629 -1.15659 3.00449 0.99231 3.00798 0.88587 -1.12631 0.98227 -1.13983 3.13117 -0.01982 3.12806 3.12739 -0.00791 -3.12920 0.02215 0.00715 -3.12468 -0.97752 1.12210 -3.06657 1.13928 -3.04428 -0.94976 -3.12308 -1.02346 1.07106 -3.13320 0.00815 0.00259 -3.13924 -0.00107 3.14138 3.13078 -0.00996 -3.14023 0.00404 0.00161 -3.13731 3.13951 -0.00478 -0.00294 3.13596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002556 0.000484 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.542658e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1873.5706977385 37 37 37 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 -0.0462371020 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.369512 0.000000 4.682854 6.705827 0.000000 4.037706 6.572176 2.960599 0.000000 5.233353 6.919177 2.860202 1.362055 0.000000 5.279664 6.449114 4.779764 2.190558 2.253342 0.000000 3.269689 6.127188 1.432469 2.493168 3.053304 4.461608 0.000000 3.356752 6.915184 2.361079 3.829742 4.484656 5.894924 1.541495 0.000000 3.351877 6.848980 2.413694 1.457886 2.452147 3.613866 1.550764 2.523615 0.000000 4.086755 6.739378 2.967634 5.063501 5.538895 6.985027 2.576496 1.532333 3.919559 0.000000 2.796734 4.582053 2.444367 2.918262 3.492520 4.293322 1.546988 2.578079 2.550069 3.043148 0.000000 4.923412 7.930394 4.330103 6.372034 6.917692 8.378456 3.948009 2.562613 5.084849 1.535469 4.499864 0.000000 1.773712 4.015105 3.786746 3.561469 4.435419 4.627079 2.622181 3.249564 3.212005 3.683099 1.403931 4.914781 0.000000 4.052825 4.017884 2.720752 3.574934 3.672859 4.491681 2.539335 3.633819 3.599845 3.711115 1.400694 5.219405 2.375774 0.000000 6.026827 9.284512 4.650295 6.839041 7.261078 8.963189 4.561977 3.167412 5.502752 2.576761 5.484656 1.531839 6.094628 6.188787 0.000000 2.670628 2.721450 4.888865 4.571048 5.312314 5.111174 3.903074 4.553433 4.500695 4.714691 2.454275 5.897029 1.393234 2.766774 7.202276 0.000000 4.542441 2.732497 4.104563 4.582062 4.684114 4.988404 3.846758 4.838684 4.789322 4.736164 2.454026 6.156088 2.772954 1.390133 7.281745 2.414109 0.000000 4.094419 6.276151 4.186638 1.343243 2.206929 1.327191 3.549370 4.850123 2.535238 6.045293 3.503766 7.354539 3.714913 4.091260 7.963469 4.437984 4.763516 0.000000 3.978234 1.762099 4.998126 4.990161 5.401821 5.266241 4.365225 5.198067 5.139671 5.151050 2.819985 6.443230 2.393525 2.387964 7.722436 1.387141 1.386844 4.901069 0.000000 5.805688 6.813469 4.063219 2.101317 1.323307 1.358374 4.154643 5.644152 3.497859 6.656990 4.220344 8.082873 4.942092 4.205769 8.525074 5.552132 4.898142 2.103813 5.518014 0.000000 2.648731 6.971902 3.313392 4.066486 4.984313 6.065855 2.171366 1.090712 2.705461 2.155745 2.907922 2.795504 3.102519 4.174032 3.535128 4.411527 5.232260 4.882404 5.312018 6.047841 0.000000 4.234332 7.941535 2.491701 4.065233 4.595285 6.235343 2.119369 1.093217 2.706148 2.170973 3.478875 2.807940 4.257381 4.442831 2.838338 5.593039 5.736402 5.220965 6.204797 5.854934 1.755884 0.000000 4.242278 7.893394 2.570800 2.080992 2.721450 4.206257 2.157782 2.754025 1.090852 4.200398 3.477935 5.193788 4.243376 4.432444 5.300512 5.561626 5.708631 3.252246 6.167665 3.891255 3.037145 2.481132 0.000000 2.648947 6.881879 3.367251 2.059874 3.316388 3.919725 2.201175 2.764659 1.086464 4.197667 2.881661 5.200868 3.056027 4.134795 5.725453 4.340629 5.169259 2.644312 5.234847 4.149213 2.495274 3.061745 1.770514 0.000000 3.660422 5.798349 3.416568 5.207396 5.748196 6.922974 2.824164 2.154143 4.216875 1.095223 2.693582 2.154003 3.067728 3.275427 3.497956 3.884668 4.053220 6.007368 4.301658 6.724148 2.490625 3.065822 4.738246 4.384836 0.000000 4.936245 6.911244 2.618266 5.213332 5.416511 7.075135 2.783857 2.161468 4.228572 1.095373 3.289796 2.161948 4.224869 3.587491 2.794987 5.174808 4.659474 6.292252 5.344229 6.551884 3.059385 2.527772 4.418632 4.744895 1.756298 0.000000 5.565660 7.935767 4.999559 7.197141 7.675573 9.113438 4.720196 3.485063 5.990925 2.148885 5.029208 1.095981 5.396014 5.544298 2.152821 6.183641 6.314521 8.144938 6.595320 8.798497 3.744626 3.825731 6.173546 6.133186 2.403655 2.507427 0.000000 4.478505 8.006851 4.916653 6.518583 7.254196 8.505906 4.236361 2.778990 5.174491 2.161316 4.709741 1.097486 4.834404 5.626401 2.162658 5.809169 6.492392 7.380102 6.559392 8.375152 2.564709 3.109832 5.340041 5.058641 2.506855 3.064608 1.754349 0.000000 5.071174 6.753606 0.973012 2.501962 2.033669 4.087712 1.974852 3.201780 2.449657 3.917895 2.755170 5.298584 4.088081 2.821964 5.586209 5.097771 4.134596 3.707579 5.098720 3.211091 4.047298 3.286335 2.603689 3.504018 4.274789 3.556356 5.964284 5.851281 0.000000 4.929714 4.859989 2.278622 3.730758 3.468819 4.707596 2.694765 3.809025 3.796578 3.828313 2.139085 5.337343 3.359844 1.080648 6.100891 3.847273 2.127634 4.460770 3.360646 4.105525 4.570233 4.416466 4.424194 4.553534 3.630639 3.406931 5.652776 5.919844 2.273756 0.000000 6.640339 9.425389 4.440099 6.951735 7.168730 9.035505 4.687896 3.521762 5.727713 2.816036 5.635276 2.178195 6.447306 6.127257 1.095629 7.524347 7.245788 8.154399 7.866718 8.444487 4.154173 3.120417 5.472065 6.138881 3.775309 2.588920 2.534182 3.078791 5.341796 5.856493 0.000000 5.816871 9.556945 4.459581 6.350493 6.827026 8.526102 4.303403 2.916977 4.967245 2.894833 5.443774 2.190863 6.060875 6.296632 1.093868 7.290348 7.488858 7.488829 7.914107 8.112562 3.198854 2.291960 4.612328 5.150933 3.899462 3.211971 3.077689 2.518071 5.329679 6.216102 1.767342 0.000000 6.780343 10.102527 5.744838 7.876048 8.337983 10.008887 5.613542 4.167536 6.507771 3.519447 6.481296 2.178428 6.982302 7.197556 1.094600 8.041586 8.230424 8.973668 8.601397 9.602473 4.375338 3.847167 6.284128 6.644092 4.313044 3.780359 2.465469 2.520168 6.680017 7.141297 1.768742 1.763431 0.000000 2.759434 2.863776 5.871351 5.309572 6.173754 5.709866 4.773389 5.270079 5.216849 5.444172 3.427964 6.465629 2.152733 3.848267 7.825810 1.081520 3.396176 4.998726 2.151855 6.333601 4.934340 6.314824 6.279754 4.860297 4.573322 6.027355 6.727652 6.216104 6.096172 4.928777 8.254972 7.904586 8.587610 0.000000 5.624574 2.884687 4.681716 5.326698 5.190956 5.514295 4.690941 5.703630 5.655436 5.476244 3.427703 6.880677 3.855318 2.151827 7.954293 3.397739 1.082407 5.506707 2.153410 5.288049 6.198475 6.538741 6.509844 6.135208 4.825726 5.225066 6.939362 7.319663 4.619535 2.452290 7.797682 8.226923 8.898875 4.295032 0.000000 3.559654 6.236210 4.829896 2.129941 3.234489 2.156508 3.914188 5.008241 2.866318 6.226381 3.748432 7.433627 3.565156 4.542367 8.133205 4.229364 5.094090 1.079044 4.940775 3.161541 4.803341 5.459724 3.652350 2.539980 6.106307 6.643992 8.233647 7.301182 4.515372 5.101923 8.459450 7.643837 9.084878 4.576478 5.941032 0.000000 6.824633 7.266682 4.676088 3.141949 2.103997 2.153754 5.005857 6.504114 4.482265 7.416964 5.038444 8.865658 5.835288 4.778722 9.257909 6.333500 5.360016 3.146614 6.105454 1.079312 6.999551 6.671922 4.779147 5.200805 7.492066 7.184985 9.532833 9.241588 3.743694 4.514327 9.074211 8.880213 10.346292 7.143650 5.548780 4.175848 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2968814 0.2324704 0.1671295 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= 558 RedAO= T EigKep= 1.79D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.64D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92697061129 -1703.92697061 1 1.698339207847e+03 -7.756303908658e+03 2.480518776393e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 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= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.10D+02 5.94D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 4.77D+01 1.42D+00. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.49D-01 3.97D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 2.09D-03 2.76D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 6.15D-06 1.94D-04. 98 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.24D-08 9.21D-06. 43 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.90D-11 3.10D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.32D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 699 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.39 Bohr**3. 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0.0292221 0.0655208 0.0213584 0.0199565 0.0389028 0.057059 0.0313358 -0.0363195 0.0619444 -0.2116666 0.0698213 -0.0347921 -0.0414438 -0.0015657 -0.1695865 -0.0852012 -0.0361526 -0.1079893 0.0246692 -0.2275692 -0.0467205 0.058684 -0.0746333 0.0454231 0.0354255 0.0718343 0.0342795 0.068265 0.1465615 0.0436859 -0.0113602 0.0415227 0.1331305 0.0344758 -0.0115944 0.0330491 0.067718 0.1181858 0.0620613 0.0607297 0.0574604 0.1263213 -0.0412905 0.0550012 -0.0365521 0.0350308 0.1253919 -0.0075687 0.0094313 -0.0104717 0.1929227 0.0306574 0.033047 0.0459131 0.1032497 0.0995972 -0.0259143 0.0310808 -0.0150925 0.1655718 0.0408109 0.0262723 0.0431179 0.0466306 295.1899046|-36.5038392|260.4027775|-11.9846738|-7.5351634|285.5753319 -0.000004204 0.000005122 -0.000005427 -0.000000901 0.000006440 0.000005978 -0.000001370 -0.000011825 0.000002810 -0.000004728 -0.000003503 -0.000005465 -0.000003340 -0.000001905 0.000009203 -0.000005046 -0.000000243 0.000003817 -0.000002099 0.000010153 -0.000006512 0.000001058 0.000000890 0.000001319 -0.000011599 0.000001773 0.000011498 0.000001523 -0.000003239 -0.000006252 0.000003386 -0.000003178 -0.000002446 0.000000254 -0.000003206 -0.000001405 -0.000002364 0.000000382 0.000008853 0.000001730 0.000001737 0.000002641 -0.000003065 -0.000002169 -0.000006786 -0.000004010 0.000006005 0.000002977 0.000002806 0.000002135 0.000002454 0.000003561 0.000007249 0.000000361 0.000007322 -0.000003534 0.000002356 0.000007812 0.000006784 0.000001483 0.000001721 -0.000001292 -0.000000859 0.000000533 -0.000003366 -0.000002876 -0.000001836 -0.000002472 -0.000004061 0.000001381 -0.000001707 -0.000001547 -0.000000108 -0.000000341 0.000000177 0.000003511 -0.000001361 -0.000003426 0.000002271 -0.000001285 -0.000003729 -0.000001206 -0.000001759 -0.000003273 0.000004203 0.000002919 -0.000000865 0.000001510 0.000002787 0.000001946 0.000001802 -0.000003532 -0.000005359 -0.000000316 -0.000004529 -0.000005600 0.000001068 -0.000003729 -0.000006355 0.000000529 0.000002018 0.000003404 0.000003365 -0.000000152 0.000003991 -0.000004841 0.000000433 0.000003415 -0.000000314 0.000001499 0.000003559 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF3/op #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 hexaconazole CONF3 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 35 35 16 14 14 14 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 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 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 2 2 2 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 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 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 578 A 558 A 558 890 578 82 82 1873.5706977385 37 37 37 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 -0.0462371020 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.369512 0.000000 4.682854 6.705827 0.000000 4.037706 6.572176 2.960599 0.000000 5.233353 6.919177 2.860202 1.362055 0.000000 5.279664 6.449114 4.779764 2.190558 2.253342 0.000000 3.269689 6.127188 1.432469 2.493168 3.053304 4.461608 0.000000 3.356752 6.915184 2.361079 3.829742 4.484656 5.894924 1.541495 0.000000 3.351877 6.848980 2.413694 1.457886 2.452147 3.613866 1.550764 2.523615 0.000000 4.086755 6.739378 2.967634 5.063501 5.538895 6.985027 2.576496 1.532333 3.919559 0.000000 2.796734 4.582053 2.444367 2.918262 3.492520 4.293322 1.546988 2.578079 2.550069 3.043148 0.000000 4.923412 7.930394 4.330103 6.372034 6.917692 8.378456 3.948009 2.562613 5.084849 1.535469 4.499864 0.000000 1.773712 4.015105 3.786746 3.561469 4.435419 4.627079 2.622181 3.249564 3.212005 3.683099 1.403931 4.914781 0.000000 4.052825 4.017884 2.720752 3.574934 3.672859 4.491681 2.539335 3.633819 3.599845 3.711115 1.400694 5.219405 2.375774 0.000000 6.026827 9.284512 4.650295 6.839041 7.261078 8.963189 4.561977 3.167412 5.502752 2.576761 5.484656 1.531839 6.094628 6.188787 0.000000 2.670628 2.721450 4.888865 4.571048 5.312314 5.111174 3.903074 4.553433 4.500695 4.714691 2.454275 5.897029 1.393234 2.766774 7.202276 0.000000 4.542441 2.732497 4.104563 4.582062 4.684114 4.988404 3.846758 4.838684 4.789322 4.736164 2.454026 6.156088 2.772954 1.390133 7.281745 2.414109 0.000000 4.094419 6.276151 4.186638 1.343243 2.206929 1.327191 3.549370 4.850123 2.535238 6.045293 3.503766 7.354539 3.714913 4.091260 7.963469 4.437984 4.763516 0.000000 3.978234 1.762099 4.998126 4.990161 5.401821 5.266241 4.365225 5.198067 5.139671 5.151050 2.819985 6.443230 2.393525 2.387964 7.722436 1.387141 1.386844 4.901069 0.000000 5.805688 6.813469 4.063219 2.101317 1.323307 1.358374 4.154643 5.644152 3.497859 6.656990 4.220344 8.082873 4.942092 4.205769 8.525074 5.552132 4.898142 2.103813 5.518014 0.000000 2.648731 6.971902 3.313392 4.066486 4.984313 6.065855 2.171366 1.090712 2.705461 2.155745 2.907922 2.795504 3.102519 4.174032 3.535128 4.411527 5.232260 4.882404 5.312018 6.047841 0.000000 4.234332 7.941535 2.491701 4.065233 4.595285 6.235343 2.119369 1.093217 2.706148 2.170973 3.478875 2.807940 4.257381 4.442831 2.838338 5.593039 5.736402 5.220965 6.204797 5.854934 1.755884 0.000000 4.242278 7.893394 2.570800 2.080992 2.721450 4.206257 2.157782 2.754025 1.090852 4.200398 3.477935 5.193788 4.243376 4.432444 5.300512 5.561626 5.708631 3.252246 6.167665 3.891255 3.037145 2.481132 0.000000 2.648947 6.881879 3.367251 2.059874 3.316388 3.919725 2.201175 2.764659 1.086464 4.197667 2.881661 5.200868 3.056027 4.134795 5.725453 4.340629 5.169259 2.644312 5.234847 4.149213 2.495274 3.061745 1.770514 0.000000 3.660422 5.798349 3.416568 5.207396 5.748196 6.922974 2.824164 2.154143 4.216875 1.095223 2.693582 2.154003 3.067728 3.275427 3.497956 3.884668 4.053220 6.007368 4.301658 6.724148 2.490625 3.065822 4.738246 4.384836 0.000000 4.936245 6.911244 2.618266 5.213332 5.416511 7.075135 2.783857 2.161468 4.228572 1.095373 3.289796 2.161948 4.224869 3.587491 2.794987 5.174808 4.659474 6.292252 5.344229 6.551884 3.059385 2.527772 4.418632 4.744895 1.756298 0.000000 5.565660 7.935767 4.999559 7.197141 7.675573 9.113438 4.720196 3.485063 5.990925 2.148885 5.029208 1.095981 5.396014 5.544298 2.152821 6.183641 6.314521 8.144938 6.595320 8.798497 3.744626 3.825731 6.173546 6.133186 2.403655 2.507427 0.000000 4.478505 8.006851 4.916653 6.518583 7.254196 8.505906 4.236361 2.778990 5.174491 2.161316 4.709741 1.097486 4.834404 5.626401 2.162658 5.809169 6.492392 7.380102 6.559392 8.375152 2.564709 3.109832 5.340041 5.058641 2.506855 3.064608 1.754349 0.000000 5.071174 6.753606 0.973012 2.501962 2.033669 4.087712 1.974852 3.201780 2.449657 3.917895 2.755170 5.298584 4.088081 2.821964 5.586209 5.097771 4.134596 3.707579 5.098720 3.211091 4.047298 3.286335 2.603689 3.504018 4.274789 3.556356 5.964284 5.851281 0.000000 4.929714 4.859989 2.278622 3.730758 3.468819 4.707596 2.694765 3.809025 3.796578 3.828313 2.139085 5.337343 3.359844 1.080648 6.100891 3.847273 2.127634 4.460770 3.360646 4.105525 4.570233 4.416466 4.424194 4.553534 3.630639 3.406931 5.652776 5.919844 2.273756 0.000000 6.640339 9.425389 4.440099 6.951735 7.168730 9.035505 4.687896 3.521762 5.727713 2.816036 5.635276 2.178195 6.447306 6.127257 1.095629 7.524347 7.245788 8.154399 7.866718 8.444487 4.154173 3.120417 5.472065 6.138881 3.775309 2.588920 2.534182 3.078791 5.341796 5.856493 0.000000 5.816871 9.556945 4.459581 6.350493 6.827026 8.526102 4.303403 2.916977 4.967245 2.894833 5.443774 2.190863 6.060875 6.296632 1.093868 7.290348 7.488858 7.488829 7.914107 8.112562 3.198854 2.291960 4.612328 5.150933 3.899462 3.211971 3.077689 2.518071 5.329679 6.216102 1.767342 0.000000 6.780343 10.102527 5.744838 7.876048 8.337983 10.008887 5.613542 4.167536 6.507771 3.519447 6.481296 2.178428 6.982302 7.197556 1.094600 8.041586 8.230424 8.973668 8.601397 9.602473 4.375338 3.847167 6.284128 6.644092 4.313044 3.780359 2.465469 2.520168 6.680017 7.141297 1.768742 1.763431 0.000000 2.759434 2.863776 5.871351 5.309572 6.173754 5.709866 4.773389 5.270079 5.216849 5.444172 3.427964 6.465629 2.152733 3.848267 7.825810 1.081520 3.396176 4.998726 2.151855 6.333601 4.934340 6.314824 6.279754 4.860297 4.573322 6.027355 6.727652 6.216104 6.096172 4.928777 8.254972 7.904586 8.587610 0.000000 5.624574 2.884687 4.681716 5.326698 5.190956 5.514295 4.690941 5.703630 5.655436 5.476244 3.427703 6.880677 3.855318 2.151827 7.954293 3.397739 1.082407 5.506707 2.153410 5.288049 6.198475 6.538741 6.509844 6.135208 4.825726 5.225066 6.939362 7.319663 4.619535 2.452290 7.797682 8.226923 8.898875 4.295032 0.000000 3.559654 6.236210 4.829896 2.129941 3.234489 2.156508 3.914188 5.008241 2.866318 6.226381 3.748432 7.433627 3.565156 4.542367 8.133205 4.229364 5.094090 1.079044 4.940775 3.161541 4.803341 5.459724 3.652350 2.539980 6.106307 6.643992 8.233647 7.301182 4.515372 5.101923 8.459450 7.643837 9.084878 4.576478 5.941032 0.000000 6.824633 7.266682 4.676088 3.141949 2.103997 2.153754 5.005857 6.504114 4.482265 7.416964 5.038444 8.865658 5.835288 4.778722 9.257909 6.333500 5.360016 3.146614 6.105454 1.079312 6.999551 6.671922 4.779147 5.200805 7.492066 7.184985 9.532833 9.241588 3.743694 4.514327 9.074211 8.880213 10.346292 7.143650 5.548780 4.175848 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2968814 0.2324704 0.1671295 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= 558 RedAO= T EigKep= 1.79D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.64D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92697061117 -1703.92697061 1 1.698339208059e+03 -7.756303909202e+03 2.480518776725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT1070.700S Wed Jul 14 12:46:53 2021 GINC-COPERNICIO PAULAPLA 14-Jul-2021 0 Wavefunction hexaconazole CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9269706 RMSD=4.105e-09 Dipole=0.9439475,-0.1720816,-0.6221429 Quadrupole=-6.7605098,-1.4541474,8.2146572,-2.4771637,-4.6845527,3.1994137 PG=C01 [X(C14H17Cl2N3O1)] 0 0.3615439267 0.4857330006 -2.528777879 0 -2.9963673115 3.600495689 0.273782488 0 1.3784684528 -1.2812869727 1.6869809463 0 -0.6628426736 -2.5347691569 -0.0528400668 0 -0.9138781058 -2.9286972593 1.226610757 0 -2.8295683004 -2.8423397126 0.0432999166 0 1.1722286844 -0.8897893103 0.3245703447 0 2.5666608821 -0.4808766219 -0.1897808841 0 0.6779744324 -2.1326539126 -0.4602039116 0 3.1240781632 0.7859445979 0.4678613948 0 0.1354303684 0.2558793416 0.2493079551 0 4.5390498792 1.145058712 -0.0081184866 0 -0.282479824 0.8964872787 -0.9279754277 0 -0.4582824896 0.709893499 1.4339261711 0 5.616679541 0.1361937312 0.4010721349 0 -1.2339651675 1.914205718 -0.9331372378 0 -1.4097047703 1.7228957168 1.4669541811 0 -1.8180453573 -2.4807621393 -0.7361355438 0 -1.7907977266 2.3153522598 0.2723411798 0 -2.2258990291 -3.101063505 1.2323439691 0 2.5398175607 -0.345330221 -1.2717050572 0 3.2204913107 -1.3339743458 0.0098548932 0 1.3639975776 -2.9573657937 -0.2622654849 0 0.6477803096 -1.9513656591 -1.5310108512 0 2.455055092 1.6250853635 0.2493110453 0 3.1268163661 0.6633287957 1.5563469896 0 4.8006520032 2.1283616093 0.3991337896 0 4.535436468 1.2564601022 -1.0999294137 0 0.6319512929 -1.8369301157 1.9711021179 0 -0.1570534516 0.258224012 2.3683008518 0 5.626780289 -0.0059480204 1.4873946767 0 5.4581595697 -0.8430122294 -0.0599865342 0 6.6110997077 0.4815550015 0.1010667815 0 -1.5303585887 2.3808602589 -1.8626908996 0 -1.8411361268 2.0403721117 2.407529381 0 -1.8702230584 -2.182073309 -1.7717017459 0 -2.755243111 -3.4247961427 2.115467145 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF3/op #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 hexaconazole CONF3 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 35 35 16 14 14 14 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 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 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 2 2 2 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 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 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 578 A 558 A 558 890 578 82 82 1873.5706977385 37 37 37 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 -0.0462371020 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.369512 0.000000 4.682854 6.705827 0.000000 4.037706 6.572176 2.960599 0.000000 5.233353 6.919177 2.860202 1.362055 0.000000 5.279664 6.449114 4.779764 2.190558 2.253342 0.000000 3.269689 6.127188 1.432469 2.493168 3.053304 4.461608 0.000000 3.356752 6.915184 2.361079 3.829742 4.484656 5.894924 1.541495 0.000000 3.351877 6.848980 2.413694 1.457886 2.452147 3.613866 1.550764 2.523615 0.000000 4.086755 6.739378 2.967634 5.063501 5.538895 6.985027 2.576496 1.532333 3.919559 0.000000 2.796734 4.582053 2.444367 2.918262 3.492520 4.293322 1.546988 2.578079 2.550069 3.043148 0.000000 4.923412 7.930394 4.330103 6.372034 6.917692 8.378456 3.948009 2.562613 5.084849 1.535469 4.499864 0.000000 1.773712 4.015105 3.786746 3.561469 4.435419 4.627079 2.622181 3.249564 3.212005 3.683099 1.403931 4.914781 0.000000 4.052825 4.017884 2.720752 3.574934 3.672859 4.491681 2.539335 3.633819 3.599845 3.711115 1.400694 5.219405 2.375774 0.000000 6.026827 9.284512 4.650295 6.839041 7.261078 8.963189 4.561977 3.167412 5.502752 2.576761 5.484656 1.531839 6.094628 6.188787 0.000000 2.670628 2.721450 4.888865 4.571048 5.312314 5.111174 3.903074 4.553433 4.500695 4.714691 2.454275 5.897029 1.393234 2.766774 7.202276 0.000000 4.542441 2.732497 4.104563 4.582062 4.684114 4.988404 3.846758 4.838684 4.789322 4.736164 2.454026 6.156088 2.772954 1.390133 7.281745 2.414109 0.000000 4.094419 6.276151 4.186638 1.343243 2.206929 1.327191 3.549370 4.850123 2.535238 6.045293 3.503766 7.354539 3.714913 4.091260 7.963469 4.437984 4.763516 0.000000 3.978234 1.762099 4.998126 4.990161 5.401821 5.266241 4.365225 5.198067 5.139671 5.151050 2.819985 6.443230 2.393525 2.387964 7.722436 1.387141 1.386844 4.901069 0.000000 5.805688 6.813469 4.063219 2.101317 1.323307 1.358374 4.154643 5.644152 3.497859 6.656990 4.220344 8.082873 4.942092 4.205769 8.525074 5.552132 4.898142 2.103813 5.518014 0.000000 2.648731 6.971902 3.313392 4.066486 4.984313 6.065855 2.171366 1.090712 2.705461 2.155745 2.907922 2.795504 3.102519 4.174032 3.535128 4.411527 5.232260 4.882404 5.312018 6.047841 0.000000 4.234332 7.941535 2.491701 4.065233 4.595285 6.235343 2.119369 1.093217 2.706148 2.170973 3.478875 2.807940 4.257381 4.442831 2.838338 5.593039 5.736402 5.220965 6.204797 5.854934 1.755884 0.000000 4.242278 7.893394 2.570800 2.080992 2.721450 4.206257 2.157782 2.754025 1.090852 4.200398 3.477935 5.193788 4.243376 4.432444 5.300512 5.561626 5.708631 3.252246 6.167665 3.891255 3.037145 2.481132 0.000000 2.648947 6.881879 3.367251 2.059874 3.316388 3.919725 2.201175 2.764659 1.086464 4.197667 2.881661 5.200868 3.056027 4.134795 5.725453 4.340629 5.169259 2.644312 5.234847 4.149213 2.495274 3.061745 1.770514 0.000000 3.660422 5.798349 3.416568 5.207396 5.748196 6.922974 2.824164 2.154143 4.216875 1.095223 2.693582 2.154003 3.067728 3.275427 3.497956 3.884668 4.053220 6.007368 4.301658 6.724148 2.490625 3.065822 4.738246 4.384836 0.000000 4.936245 6.911244 2.618266 5.213332 5.416511 7.075135 2.783857 2.161468 4.228572 1.095373 3.289796 2.161948 4.224869 3.587491 2.794987 5.174808 4.659474 6.292252 5.344229 6.551884 3.059385 2.527772 4.418632 4.744895 1.756298 0.000000 5.565660 7.935767 4.999559 7.197141 7.675573 9.113438 4.720196 3.485063 5.990925 2.148885 5.029208 1.095981 5.396014 5.544298 2.152821 6.183641 6.314521 8.144938 6.595320 8.798497 3.744626 3.825731 6.173546 6.133186 2.403655 2.507427 0.000000 4.478505 8.006851 4.916653 6.518583 7.254196 8.505906 4.236361 2.778990 5.174491 2.161316 4.709741 1.097486 4.834404 5.626401 2.162658 5.809169 6.492392 7.380102 6.559392 8.375152 2.564709 3.109832 5.340041 5.058641 2.506855 3.064608 1.754349 0.000000 5.071174 6.753606 0.973012 2.501962 2.033669 4.087712 1.974852 3.201780 2.449657 3.917895 2.755170 5.298584 4.088081 2.821964 5.586209 5.097771 4.134596 3.707579 5.098720 3.211091 4.047298 3.286335 2.603689 3.504018 4.274789 3.556356 5.964284 5.851281 0.000000 4.929714 4.859989 2.278622 3.730758 3.468819 4.707596 2.694765 3.809025 3.796578 3.828313 2.139085 5.337343 3.359844 1.080648 6.100891 3.847273 2.127634 4.460770 3.360646 4.105525 4.570233 4.416466 4.424194 4.553534 3.630639 3.406931 5.652776 5.919844 2.273756 0.000000 6.640339 9.425389 4.440099 6.951735 7.168730 9.035505 4.687896 3.521762 5.727713 2.816036 5.635276 2.178195 6.447306 6.127257 1.095629 7.524347 7.245788 8.154399 7.866718 8.444487 4.154173 3.120417 5.472065 6.138881 3.775309 2.588920 2.534182 3.078791 5.341796 5.856493 0.000000 5.816871 9.556945 4.459581 6.350493 6.827026 8.526102 4.303403 2.916977 4.967245 2.894833 5.443774 2.190863 6.060875 6.296632 1.093868 7.290348 7.488858 7.488829 7.914107 8.112562 3.198854 2.291960 4.612328 5.150933 3.899462 3.211971 3.077689 2.518071 5.329679 6.216102 1.767342 0.000000 6.780343 10.102527 5.744838 7.876048 8.337983 10.008887 5.613542 4.167536 6.507771 3.519447 6.481296 2.178428 6.982302 7.197556 1.094600 8.041586 8.230424 8.973668 8.601397 9.602473 4.375338 3.847167 6.284128 6.644092 4.313044 3.780359 2.465469 2.520168 6.680017 7.141297 1.768742 1.763431 0.000000 2.759434 2.863776 5.871351 5.309572 6.173754 5.709866 4.773389 5.270079 5.216849 5.444172 3.427964 6.465629 2.152733 3.848267 7.825810 1.081520 3.396176 4.998726 2.151855 6.333601 4.934340 6.314824 6.279754 4.860297 4.573322 6.027355 6.727652 6.216104 6.096172 4.928777 8.254972 7.904586 8.587610 0.000000 5.624574 2.884687 4.681716 5.326698 5.190956 5.514295 4.690941 5.703630 5.655436 5.476244 3.427703 6.880677 3.855318 2.151827 7.954293 3.397739 1.082407 5.506707 2.153410 5.288049 6.198475 6.538741 6.509844 6.135208 4.825726 5.225066 6.939362 7.319663 4.619535 2.452290 7.797682 8.226923 8.898875 4.295032 0.000000 3.559654 6.236210 4.829896 2.129941 3.234489 2.156508 3.914188 5.008241 2.866318 6.226381 3.748432 7.433627 3.565156 4.542367 8.133205 4.229364 5.094090 1.079044 4.940775 3.161541 4.803341 5.459724 3.652350 2.539980 6.106307 6.643992 8.233647 7.301182 4.515372 5.101923 8.459450 7.643837 9.084878 4.576478 5.941032 0.000000 6.824633 7.266682 4.676088 3.141949 2.103997 2.153754 5.005857 6.504114 4.482265 7.416964 5.038444 8.865658 5.835288 4.778722 9.257909 6.333500 5.360016 3.146614 6.105454 1.079312 6.999551 6.671922 4.779147 5.200805 7.492066 7.184985 9.532833 9.241588 3.743694 4.514327 9.074211 8.880213 10.346292 7.143650 5.548780 4.175848 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2968814 0.2324704 0.1671295 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= 558 RedAO= T EigKep= 1.79D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.64D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92697061117 -1703.92697061 1 1.698339208059e+03 -7.756303909202e+03 2.480518776725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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 5.0258 246.69 0.0031 0.000 81 83 0.30404 81 84 0.28494 82 83 0.40664 82 84 -0.39328 -1703.74227456 2 Singlet-A 5.5324 224.11 0.0952 0.000 81 83 -0.24570 81 84 0.21139 82 83 0.44986 82 84 0.42203 3 Singlet-A 5.6624 218.96 0.0008 0.000 82 85 0.15822 82 86 0.67163 4 Singlet-A 5.8719 211.15 0.0089 0.000 80 83 0.16856 82 85 0.65926 82 86 -0.15450 5 Singlet-A 5.8816 210.80 0.0500 0.000 79 83 -0.10148 80 83 0.60401 80 84 0.12463 81 83 -0.24779 82 85 -0.18145 6 Singlet-A 5.9469 208.49 0.0368 0.000 80 83 0.11810 80 84 -0.37887 81 84 0.18846 81 85 0.10033 81 86 0.49771 82 83 -0.10844 7 Singlet-A 5.9534 208.26 0.0196 0.000 80 84 0.46859 81 84 -0.17332 81 85 0.10899 81 86 0.43925 8 Singlet-A 6.1014 203.21 0.4652 0.000 79 83 -0.13095 80 83 0.22280 81 83 0.44211 81 84 -0.25568 81 85 0.19768 82 84 0.29297 9 Singlet-A 6.1258 202.40 0.4074 0.000 79 84 -0.13307 80 84 0.28949 81 83 0.20823 81 84 0.42231 81 85 -0.18221 82 83 -0.25962 82 84 0.20660 10 Singlet-A 6.1986 200.02 0.0311 0.000 79 83 0.64564 80 83 0.13495 81 85 0.11572 PT49599.800S Wed Jul 14 13:38:48 2021 GINC-COPERNICIO PAULAPLA 14-Jul-2021 0 Electronic spectrum hexaconazole CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9269706 RMSD=1.830e-09 PG=C01[X(C14H17Cl2N3O1)] 0 0.3615439267 0.4857330006 -2.528777879 0 -2.9963673115 3.600495689 0.273782488 0 1.3784684528 -1.2812869727 1.6869809463 0 -0.6628426736 -2.5347691569 -0.0528400668 0 -0.9138781058 -2.9286972593 1.226610757 0 -2.8295683004 -2.8423397126 0.0432999166 0 1.1722286844 -0.8897893103 0.3245703447 0 2.5666608821 -0.4808766219 -0.1897808841 0 0.6779744324 -2.1326539126 -0.4602039116 0 3.1240781632 0.7859445979 0.4678613948 0 0.1354303684 0.2558793416 0.2493079551 0 4.5390498792 1.145058712 -0.0081184866 0 -0.282479824 0.8964872787 -0.9279754277 0 -0.4582824896 0.709893499 1.4339261711 0 5.616679541 0.1361937312 0.4010721349 0 -1.2339651675 1.914205718 -0.9331372378 0 -1.4097047703 1.7228957168 1.4669541811 0 -1.8180453573 -2.4807621393 -0.7361355438 0 -1.7907977266 2.3153522598 0.2723411798 0 -2.2258990291 -3.101063505 1.2323439691 0 2.5398175607 -0.345330221 -1.2717050572 0 3.2204913107 -1.3339743458 0.0098548932 0 1.3639975776 -2.9573657937 -0.2622654849 0 0.6477803096 -1.9513656591 -1.5310108512 0 2.455055092 1.6250853635 0.2493110453 0 3.1268163661 0.6633287957 1.5563469896 0 4.8006520032 2.1283616093 0.3991337896 0 4.535436468 1.2564601022 -1.0999294137 0 0.6319512929 -1.8369301157 1.9711021179 0 -0.1570534516 0.258224012 2.3683008518 0 5.626780289 -0.0059480204 1.4873946767 0 5.4581595697 -0.8430122294 -0.0599865342 0 6.6110997077 0.4815550015 0.1010667815 0 -1.5303585887 2.3808602589 -1.8626908996 0 -1.8411361268 2.0403721117 2.407529381 0 -1.8702230584 -2.182073309 -1.7717017459 0 -2.755243111 -3.4247961427 2.115467145 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF3/op #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 hexaconazole CONF3 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 35 35 16 14 14 14 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 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 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 2 2 2 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 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 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 1069 A 949 A 949 1381 1069 82 82 1873.5706977385 37 37 37 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 -0.0462371020 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.369512 0.000000 4.682854 6.705827 0.000000 4.037706 6.572176 2.960599 0.000000 5.233353 6.919177 2.860202 1.362055 0.000000 5.279664 6.449114 4.779764 2.190558 2.253342 0.000000 3.269689 6.127188 1.432469 2.493168 3.053304 4.461608 0.000000 3.356752 6.915184 2.361079 3.829742 4.484656 5.894924 1.541495 0.000000 3.351877 6.848980 2.413694 1.457886 2.452147 3.613866 1.550764 2.523615 0.000000 4.086755 6.739378 2.967634 5.063501 5.538895 6.985027 2.576496 1.532333 3.919559 0.000000 2.796734 4.582053 2.444367 2.918262 3.492520 4.293322 1.546988 2.578079 2.550069 3.043148 0.000000 4.923412 7.930394 4.330103 6.372034 6.917692 8.378456 3.948009 2.562613 5.084849 1.535469 4.499864 0.000000 1.773712 4.015105 3.786746 3.561469 4.435419 4.627079 2.622181 3.249564 3.212005 3.683099 1.403931 4.914781 0.000000 4.052825 4.017884 2.720752 3.574934 3.672859 4.491681 2.539335 3.633819 3.599845 3.711115 1.400694 5.219405 2.375774 0.000000 6.026827 9.284512 4.650295 6.839041 7.261078 8.963189 4.561977 3.167412 5.502752 2.576761 5.484656 1.531839 6.094628 6.188787 0.000000 2.670628 2.721450 4.888865 4.571048 5.312314 5.111174 3.903074 4.553433 4.500695 4.714691 2.454275 5.897029 1.393234 2.766774 7.202276 0.000000 4.542441 2.732497 4.104563 4.582062 4.684114 4.988404 3.846758 4.838684 4.789322 4.736164 2.454026 6.156088 2.772954 1.390133 7.281745 2.414109 0.000000 4.094419 6.276151 4.186638 1.343243 2.206929 1.327191 3.549370 4.850123 2.535238 6.045293 3.503766 7.354539 3.714913 4.091260 7.963469 4.437984 4.763516 0.000000 3.978234 1.762099 4.998126 4.990161 5.401821 5.266241 4.365225 5.198067 5.139671 5.151050 2.819985 6.443230 2.393525 2.387964 7.722436 1.387141 1.386844 4.901069 0.000000 5.805688 6.813469 4.063219 2.101317 1.323307 1.358374 4.154643 5.644152 3.497859 6.656990 4.220344 8.082873 4.942092 4.205769 8.525074 5.552132 4.898142 2.103813 5.518014 0.000000 2.648731 6.971902 3.313392 4.066486 4.984313 6.065855 2.171366 1.090712 2.705461 2.155745 2.907922 2.795504 3.102519 4.174032 3.535128 4.411527 5.232260 4.882404 5.312018 6.047841 0.000000 4.234332 7.941535 2.491701 4.065233 4.595285 6.235343 2.119369 1.093217 2.706148 2.170973 3.478875 2.807940 4.257381 4.442831 2.838338 5.593039 5.736402 5.220965 6.204797 5.854934 1.755884 0.000000 4.242278 7.893394 2.570800 2.080992 2.721450 4.206257 2.157782 2.754025 1.090852 4.200398 3.477935 5.193788 4.243376 4.432444 5.300512 5.561626 5.708631 3.252246 6.167665 3.891255 3.037145 2.481132 0.000000 2.648947 6.881879 3.367251 2.059874 3.316388 3.919725 2.201175 2.764659 1.086464 4.197667 2.881661 5.200868 3.056027 4.134795 5.725453 4.340629 5.169259 2.644312 5.234847 4.149213 2.495274 3.061745 1.770514 0.000000 3.660422 5.798349 3.416568 5.207396 5.748196 6.922974 2.824164 2.154143 4.216875 1.095223 2.693582 2.154003 3.067728 3.275427 3.497956 3.884668 4.053220 6.007368 4.301658 6.724148 2.490625 3.065822 4.738246 4.384836 0.000000 4.936245 6.911244 2.618266 5.213332 5.416511 7.075135 2.783857 2.161468 4.228572 1.095373 3.289796 2.161948 4.224869 3.587491 2.794987 5.174808 4.659474 6.292252 5.344229 6.551884 3.059385 2.527772 4.418632 4.744895 1.756298 0.000000 5.565660 7.935767 4.999559 7.197141 7.675573 9.113438 4.720196 3.485063 5.990925 2.148885 5.029208 1.095981 5.396014 5.544298 2.152821 6.183641 6.314521 8.144938 6.595320 8.798497 3.744626 3.825731 6.173546 6.133186 2.403655 2.507427 0.000000 4.478505 8.006851 4.916653 6.518583 7.254196 8.505906 4.236361 2.778990 5.174491 2.161316 4.709741 1.097486 4.834404 5.626401 2.162658 5.809169 6.492392 7.380102 6.559392 8.375152 2.564709 3.109832 5.340041 5.058641 2.506855 3.064608 1.754349 0.000000 5.071174 6.753606 0.973012 2.501962 2.033669 4.087712 1.974852 3.201780 2.449657 3.917895 2.755170 5.298584 4.088081 2.821964 5.586209 5.097771 4.134596 3.707579 5.098720 3.211091 4.047298 3.286335 2.603689 3.504018 4.274789 3.556356 5.964284 5.851281 0.000000 4.929714 4.859989 2.278622 3.730758 3.468819 4.707596 2.694765 3.809025 3.796578 3.828313 2.139085 5.337343 3.359844 1.080648 6.100891 3.847273 2.127634 4.460770 3.360646 4.105525 4.570233 4.416466 4.424194 4.553534 3.630639 3.406931 5.652776 5.919844 2.273756 0.000000 6.640339 9.425389 4.440099 6.951735 7.168730 9.035505 4.687896 3.521762 5.727713 2.816036 5.635276 2.178195 6.447306 6.127257 1.095629 7.524347 7.245788 8.154399 7.866718 8.444487 4.154173 3.120417 5.472065 6.138881 3.775309 2.588920 2.534182 3.078791 5.341796 5.856493 0.000000 5.816871 9.556945 4.459581 6.350493 6.827026 8.526102 4.303403 2.916977 4.967245 2.894833 5.443774 2.190863 6.060875 6.296632 1.093868 7.290348 7.488858 7.488829 7.914107 8.112562 3.198854 2.291960 4.612328 5.150933 3.899462 3.211971 3.077689 2.518071 5.329679 6.216102 1.767342 0.000000 6.780343 10.102527 5.744838 7.876048 8.337983 10.008887 5.613542 4.167536 6.507771 3.519447 6.481296 2.178428 6.982302 7.197556 1.094600 8.041586 8.230424 8.973668 8.601397 9.602473 4.375338 3.847167 6.284128 6.644092 4.313044 3.780359 2.465469 2.520168 6.680017 7.141297 1.768742 1.763431 0.000000 2.759434 2.863776 5.871351 5.309572 6.173754 5.709866 4.773389 5.270079 5.216849 5.444172 3.427964 6.465629 2.152733 3.848267 7.825810 1.081520 3.396176 4.998726 2.151855 6.333601 4.934340 6.314824 6.279754 4.860297 4.573322 6.027355 6.727652 6.216104 6.096172 4.928777 8.254972 7.904586 8.587610 0.000000 5.624574 2.884687 4.681716 5.326698 5.190956 5.514295 4.690941 5.703630 5.655436 5.476244 3.427703 6.880677 3.855318 2.151827 7.954293 3.397739 1.082407 5.506707 2.153410 5.288049 6.198475 6.538741 6.509844 6.135208 4.825726 5.225066 6.939362 7.319663 4.619535 2.452290 7.797682 8.226923 8.898875 4.295032 0.000000 3.559654 6.236210 4.829896 2.129941 3.234489 2.156508 3.914188 5.008241 2.866318 6.226381 3.748432 7.433627 3.565156 4.542367 8.133205 4.229364 5.094090 1.079044 4.940775 3.161541 4.803341 5.459724 3.652350 2.539980 6.106307 6.643992 8.233647 7.301182 4.515372 5.101923 8.459450 7.643837 9.084878 4.576478 5.941032 0.000000 6.824633 7.266682 4.676088 3.141949 2.103997 2.153754 5.005857 6.504114 4.482265 7.416964 5.038444 8.865658 5.835288 4.778722 9.257909 6.333500 5.360016 3.146614 6.105454 1.079312 6.999551 6.671922 4.779147 5.200805 7.492066 7.184985 9.532833 9.241588 3.743694 4.514327 9.074211 8.880213 10.346292 7.143650 5.548780 4.175848 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2968814 0.2324704 0.1671295 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= 949 RedAO= T EigKep= 1.07D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 9.49D-07 NBFU= 945 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= 1052 1052 1052 1052 1052 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.93171001397 -1703.98804087387 -0.056330859893 -1703.98793649712 0.000104376749 -1703.98840583772 -0.000469340599 -1703.98844622298 -0.000040385266 -1703.98844979865 -0.000003575669 -1703.98845045714 -0.000000658488 -1703.98845048508 -0.000000027939 -1703.98845049140 -0.000000006320 -1703.98845049135 0.000000000047 -1703.98845049163 -0.000000000276 -1703.98845049172 -0.000000000094 -1703.98845049 12 1.698073942978e+03 -7.756456812789e+03 2.480875465512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT44318.900S Wed Jul 14 14:25:07 2021 GINC-COPERNICIO PAULAPLA 14-Jul-2021 0 Single Point hexaconazoleCONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9884505 RMSD=6.006e-09 Dipole=0.95663,-0.1767457,-0.6025469 Quadrupole=-6.6775192,-1.4288032,8.1063223,-2.2876433,-4.4885789,3.1504 PG=C01 [X(C14H17Cl2N3O1)] 0 0.3615439267 0.4857330006 -2.528777879 0 -2.9963673115 3.600495689 0.273782488 0 1.3784684528 -1.2812869727 1.6869809463 0 -0.6628426736 -2.5347691569 -0.0528400668 0 -0.9138781058 -2.9286972593 1.226610757 0 -2.8295683004 -2.8423397126 0.0432999166 0 1.1722286844 -0.8897893103 0.3245703447 0 2.5666608821 -0.4808766219 -0.1897808841 0 0.6779744324 -2.1326539126 -0.4602039116 0 3.1240781632 0.7859445979 0.4678613948 0 0.1354303684 0.2558793416 0.2493079551 0 4.5390498792 1.145058712 -0.0081184866 0 -0.282479824 0.8964872787 -0.9279754277 0 -0.4582824896 0.709893499 1.4339261711 0 5.616679541 0.1361937312 0.4010721349 0 -1.2339651675 1.914205718 -0.9331372378 0 -1.4097047703 1.7228957168 1.4669541811 0 -1.8180453573 -2.4807621393 -0.7361355438 0 -1.7907977266 2.3153522598 0.2723411798 0 -2.2258990291 -3.101063505 1.2323439691 0 2.5398175607 -0.345330221 -1.2717050572 0 3.2204913107 -1.3339743458 0.0098548932 0 1.3639975776 -2.9573657937 -0.2622654849 0 0.6477803096 -1.9513656591 -1.5310108512 0 2.455055092 1.6250853635 0.2493110453 0 3.1268163661 0.6633287957 1.5563469896 0 4.8006520032 2.1283616093 0.3991337896 0 4.535436468 1.2564601022 -1.0999294137 0 0.6319512929 -1.8369301157 1.9711021179 0 -0.1570534516 0.258224012 2.3683008518 0 5.626780289 -0.0059480204 1.4873946767 0 5.4581595697 -0.8430122294 -0.0599865342 0 6.6110997077 0.4815550015 0.1010667815 0 -1.5303585887 2.3808602589 -1.8626908996 0 -1.8411361268 2.0403721117 2.407529381 0 -1.8702230584 -2.182073309 -1.7717017459 0 -2.755243111 -3.4247961427 2.115467145