Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization pyrifenox_Z CONF18 octanol EM64L-G16RevC.01 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2894770/Gau-15436.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894770/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF18/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 pyrifenox_Z CONF18 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 -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 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7298 1.7274 1.3624 1.4143 1.2684 1.3252 1.3279 1.5036 1.5056 1.0921 1.0904 1.4825 1.3892 1.3913 1.3896 1.3916 1.3855 1.3838 1.0821 1.3862 1.0835 1.0862 1.3846 1.0814 1.386 1.081 1.3857 1.0815 1.0843 1.0924 1.0928 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 110.0356 113.3135 117.8515 110.2279 109.8203 109.0893 109.9542 110.2949 107.4043 117.9231 124.2743 117.667 121.7207 120.1843 118.0502 122.4839 120.1873 117.2913 119.4999 118.5702 121.928 121.3475 119.4611 119.1875 119.16 120.6492 120.1902 124.0794 116.3045 119.6158 118.3445 120.6423 121.0129 118.9149 120.2162 120.8688 118.9968 119.5972 121.406 118.5432 121.1739 120.2828 123.0738 116.534 120.3914 112.0558 111.8903 106.0394 109.085 108.8606 108.7865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 176.1426 63.0012 -59.8866 -178.3526 -177.8843 -2.2254 -0.3295 179.8789 0.278 179.9683 107.6028 -68.3473 -131.1044 52.9455 -13.641 170.4089 88.7111 -89.0004 -32.5018 149.7867 -150.7665 31.522 106.5976 -75.8854 -77.7333 99.7837 -3.8932 176.6165 178.5388 -0.9515 -176.6554 2.6254 0.9514 -179.7678 -177.8237 2.4652 -0.0496 -179.7607 178.0467 -2.1682 0.2189 -179.9959 -179.2618 0.5221 0.2331 -179.983 -0.2395 179.6984 -179.5222 0.4157 0.0068 -179.8898 179.7192 -0.1774 -179.4658 0.5192 0.7511 -179.2639 179.4684 -0.5165 -0.4691 179.546 -0.1235 -179.8024 179.7741 0.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 506 A 814 525 1618.2044975168 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.31D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 6.97D-07 NBFU= 504 Berny optimization. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00302 0.01040 0.01394 0.01600 0.01623 0.01807 0.01858 0.02219 0.02227 0.02254 0.02269 0.02270 0.02278 0.02281 0.02287 0.02289 0.02296 0.02305 0.02397 0.02403 0.02568 0.03158 0.04908 0.05517 0.06510 0.09899 0.10218 0.10786 0.13411 0.14926 0.15979 0.15990 0.16000 0.16001 0.16003 0.16031 0.16045 0.16093 0.16208 0.20168 0.21409 0.22004 0.22439 0.23225 0.23641 0.24124 0.24574 0.24690 0.24950 0.24999 0.25018 0.25533 0.26823 0.28169 0.32018 0.32592 0.33008 0.33916 0.34482 0.34528 0.34614 0.34769 0.35093 0.35290 0.35542 0.35576 0.35751 0.35766 0.35817 0.35877 0.36613 0.42880 0.43391 0.43433 0.44237 0.45742 0.46800 0.47365 0.47697 0.48049 0.48333 0.50461 0.52445 0.58332 0.59754 0.80707 -5.36528839e-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 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 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 3.33091 3.32946 2.64550 2.70931 2.41488 2.52869 2.53315 2.85951 2.86086 2.06712 2.06303 2.81756 2.63676 2.64291 2.63666 2.64095 2.62983 2.62649 2.04726 2.63018 2.05044 2.05402 2.62562 2.04415 2.62856 2.04521 2.63067 2.04799 2.05200 2.06732 2.06737 2.06111 1.91117 1.96993 2.05069 1.94553 1.89553 1.89406 1.90986 1.93393 1.88348 2.05092 2.16589 2.06553 2.13495 2.08834 2.05906 2.12912 2.10289 2.05037 2.09253 2.06027 2.13034 2.11909 2.07717 2.08689 2.08064 2.09783 2.10472 2.16505 2.03005 2.08808 2.06055 2.10810 2.11454 2.07109 2.10491 2.10718 2.07258 2.08437 2.12624 2.07037 2.11432 2.09850 2.14925 2.03135 2.10258 1.93384 1.93447 1.83801 1.92134 1.91704 1.91758 -3.12401 1.06638 -1.07205 3.13827 -3.14084 -0.04458 -0.00282 3.13865 0.00366 -3.13936 2.07492 -1.02402 -2.10284 1.08141 -0.05957 3.12468 1.63679 -1.46034 -0.46022 2.72583 -2.53503 0.65102 1.81006 -1.37652 -1.37722 1.71938 -0.05645 3.09517 3.12942 -0.00215 -3.09396 0.03764 0.00458 3.13618 -3.09999 0.03983 -0.00158 3.13824 3.10094 -0.04053 0.00185 -3.13962 -3.13439 0.00486 -0.00265 3.13660 -0.00211 3.13573 -3.13366 0.00418 0.00238 -3.14036 -3.13743 0.00301 -3.13606 0.00526 0.00788 -3.13398 3.13837 -0.00295 0.00054 -3.14079 -0.00352 3.13955 3.13921 -0.00090 -0.00000 -0.00001 0.00003 -0.00001 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 0.00001 0.00000 0.00001 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 0.00001 -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 0.00001 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 -0.00002 -0.00002 0.00007 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00007 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00017 0.00015 0.00016 -0.00004 -0.00013 -0.00003 0.00002 -0.00000 -0.00001 -0.00028 -0.00020 -0.00029 -0.00021 -0.00025 -0.00016 0.00037 0.00039 0.00038 0.00040 0.00037 0.00038 0.00006 0.00008 -0.00003 -0.00001 0.00006 0.00005 0.00004 0.00002 -0.00005 -0.00004 -0.00003 -0.00002 -0.00004 -0.00004 -0.00005 -0.00006 0.00004 -0.00001 0.00006 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00004 0.00005 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -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 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00013 0.00014 0.00013 0.00016 0.00026 0.00008 -0.00008 -0.00003 -0.00001 0.00003 -0.00007 0.00003 -0.00007 0.00002 -0.00007 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00011 0.00009 0.00022 0.00020 -0.00008 -0.00003 -0.00006 -0.00001 0.00006 0.00003 0.00004 0.00001 0.00006 0.00003 0.00006 0.00002 -0.00010 0.00007 -0.00009 0.00007 0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00000 -0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00004 -0.00001 0.00003 0.00003 -0.00001 -0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00003 0.00010 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00000 0.00003 -0.00002 0.00004 -0.00004 0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00030 0.00029 0.00030 0.00012 0.00013 0.00005 -0.00006 -0.00004 -0.00003 -0.00025 -0.00027 -0.00026 -0.00028 -0.00022 -0.00024 0.00039 0.00041 0.00039 0.00041 0.00038 0.00041 0.00017 0.00017 0.00019 0.00019 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00003 -0.00005 0.00006 -0.00003 0.00008 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00004 0.00002 0.00001 0.00000 0.00003 0.00002 3.33088 3.32943 2.64560 2.70927 2.41488 2.52868 2.53314 2.85952 2.86088 2.06711 2.06303 2.81757 2.63676 2.64292 2.63666 2.64097 2.62985 2.62648 2.04726 2.63018 2.05044 2.05402 2.62562 2.04415 2.62857 2.04521 2.63068 2.04799 2.05201 2.06733 2.06738 2.06112 1.91117 1.96991 2.05070 1.94549 1.89555 1.89409 1.90986 1.93391 1.88349 2.05091 2.16591 2.06550 2.13499 2.08829 2.05907 2.12913 2.10287 2.05037 2.09254 2.06028 2.13033 2.11908 2.07717 2.08689 2.08064 2.09784 2.10471 2.16505 2.03007 2.08807 2.06056 2.10809 2.11453 2.07110 2.10490 2.10718 2.07259 2.08438 2.12622 2.07036 2.11431 2.09851 2.14925 2.03137 2.10256 1.93386 1.93450 1.83803 1.92132 1.91702 1.91755 -3.12397 1.06668 -1.07176 3.13857 -3.14072 -0.04445 -0.00278 3.13860 0.00362 -3.13939 2.07466 -1.02429 -2.10310 1.08113 -0.05979 3.12444 1.63718 -1.45993 -0.45983 2.72624 -2.53465 0.65142 1.81023 -1.37635 -1.37703 1.71957 -0.05646 3.09519 3.12940 -0.00213 -3.09396 0.03763 0.00459 3.13617 -3.09996 0.03981 -0.00158 3.13820 3.10089 -0.04048 0.00182 -3.13955 -3.13438 0.00487 -0.00267 3.13658 -0.00214 3.13571 -3.13367 0.00417 0.00239 -3.14037 -3.13739 0.00304 -3.13608 0.00527 0.00786 -3.13397 3.13842 -0.00293 0.00057 -3.14078 -0.00351 3.13955 3.13924 -0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001253 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.908433e-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 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7626 1.7619 1.3999 1.4337 1.2779 1.3381 1.3405 1.5132 1.5139 1.0939 1.0917 1.491 1.3953 1.3986 1.3953 1.3975 1.3916 1.3899 1.0834 1.3918 1.085 1.0869 1.3894 1.0817 1.391 1.0823 1.3921 1.0837 1.0859 1.094 1.094 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5023 112.8687 117.4961 111.4708 108.6059 108.5216 109.4269 110.8058 107.9153 117.5088 124.0961 118.3459 122.3237 119.6528 117.9753 121.9894 120.4867 117.4773 119.8934 118.0448 122.0594 121.4148 119.0129 119.5698 119.2118 120.1966 120.5915 124.0483 116.3135 119.6382 118.0605 120.7851 121.1542 118.6647 120.6025 120.7325 118.75 119.4257 121.8243 118.6232 121.1414 120.2354 123.143 116.388 120.4689 110.801 110.8372 105.3103 110.0845 109.8383 109.8691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 -178.9926 61.0993 -61.4241 179.8098 -179.9566 -2.5542 -0.1618 179.8315 0.2096 -179.8722 118.8839 -58.672 -120.4837 61.9604 -3.4131 179.031 93.7814 -83.6713 -26.3685 156.1788 -145.2467 37.3006 103.709 -78.869 -78.9089 98.5131 -3.2341 177.3402 179.3027 -0.1231 -177.2711 2.1564 0.2622 179.6898 -177.6164 2.2819 -0.0905 179.8078 177.6709 -2.3223 0.106 -179.8872 -179.5875 0.2783 -0.1516 179.7142 -0.1211 179.664 -179.5455 0.2396 0.1364 -179.9295 -179.7615 0.1726 -179.6832 0.3017 0.4515 -179.5636 179.8156 -0.1692 0.0307 -179.9541 -0.2019 179.8831 179.8634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0333676765 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.360953 0.000000 4.084494 6.437510 0.000000 3.766340 6.814577 1.362438 0.000000 7.010734 8.278549 5.858985 4.913730 0.000000 3.482001 6.771469 3.600234 2.378218 3.756692 0.000000 3.031785 5.986083 2.198376 1.268382 4.457762 1.503634 0.000000 2.699771 4.505187 2.643015 2.434005 5.066390 2.555140 1.482477 0.000000 4.653893 6.819680 4.423301 3.326308 2.399853 1.505613 2.468459 3.115919 0.000000 1.729803 3.968284 3.525982 3.430888 6.212394 3.312935 2.508644 1.389210 4.063719 0.000000 3.981606 3.977367 3.130233 3.212300 4.886730 3.472727 2.491522 1.391341 3.479540 2.384025 0.000000 4.893403 6.161090 5.293405 4.382446 2.774707 2.538721 3.312568 3.370825 1.389591 4.084490 3.470048 0.000000 5.884475 7.849059 4.810369 3.731059 1.325159 2.512079 3.287145 4.125426 1.391614 5.259142 4.247790 2.375054 0.000000 2.684074 2.686975 4.555236 4.685002 7.044178 4.558736 3.788355 2.425991 5.058788 1.385523 2.776778 4.757082 6.258708 0.000000 4.494565 2.696233 4.247176 4.520311 5.887431 4.672962 3.771304 2.419499 4.591448 2.764930 1.383804 4.229050 5.420346 2.416238 0.000000 3.966480 1.727367 4.835915 5.107462 6.880999 5.099871 4.259156 2.777876 5.257796 2.378757 2.385492 4.798305 6.304898 1.384623 1.385991 0.000000 6.235170 6.696827 6.287406 5.451528 2.385752 3.795892 4.500039 4.490684 2.393679 5.277441 4.230092 1.386213 2.703226 5.766671 4.808565 5.536820 0.000000 7.140792 7.748978 6.492106 5.628843 1.327911 4.228790 4.928594 5.194706 2.725407 6.200563 4.856053 2.382726 2.272353 6.816478 5.599547 6.529571 1.385691 0.000000 5.285651 7.684180 1.414256 2.275224 6.569535 4.649839 3.424619 4.052183 5.449784 4.907638 4.422428 6.464679 5.561880 5.909608 5.503705 6.151005 7.376794 7.379822 0.000000 2.907164 6.597560 4.260447 3.149011 4.501957 1.092143 2.137130 2.778348 2.140555 3.068144 3.862504 2.699408 3.358793 4.255321 4.862535 5.004623 4.058400 4.754285 5.395694 0.000000 4.070429 7.807679 3.822461 2.469101 3.969236 1.090421 2.126585 3.456769 2.143544 4.199323 4.394799 3.380799 2.659016 5.514903 5.662950 6.115545 4.510327 4.697953 4.599940 1.759040 0.000000 4.840817 4.828243 3.122601 3.163411 4.245603 3.586948 2.690870 2.141903 3.322739 3.367654 1.082100 3.476233 3.741759 3.858860 2.132215 3.364736 4.007694 4.338412 4.219612 4.228481 4.382662 0.000000 4.285563 5.499406 5.464036 4.642839 3.858214 2.771639 3.428320 3.166197 2.154109 3.518195 3.414313 1.083550 3.370559 4.041455 3.945283 4.214121 2.146235 3.371021 6.751424 2.538120 3.739151 3.741920 0.000000 6.117331 8.530162 4.569789 3.446464 2.052223 2.709431 3.364956 4.482887 2.147194 5.657500 4.731452 3.366159 1.086211 6.782391 6.016726 6.913559 3.789068 3.240816 5.080650 3.678766 2.452236 4.170033 4.281583 0.000000 2.825964 2.839887 5.397869 5.532842 7.990604 5.324188 4.655770 3.403790 5.918743 2.148556 3.858122 5.564436 7.182421 1.081369 3.398198 2.151614 6.592741 7.720136 6.708860 4.850093 6.236577 4.940212 4.729244 7.705137 0.000000 5.575579 2.852181 4.934784 5.286308 6.104183 5.497758 4.632559 3.396462 5.197355 3.845968 2.142265 4.744763 5.847065 3.396741 1.081047 2.151077 5.043130 5.721090 6.068333 5.775784 6.468931 2.455595 4.580177 6.478074 4.293368 0.000000 6.725161 6.534127 7.105331 6.355997 3.352909 4.688206 5.329368 5.083871 3.384601 5.698488 4.708763 2.154869 3.783994 5.955993 4.999700 5.614233 1.081544 2.145078 8.257223 4.791029 5.474262 4.596532 2.490974 4.869399 6.700586 5.122866 0.000000 8.181115 8.361811 7.429749 6.629022 2.055567 5.311845 5.971466 6.170389 3.809290 7.173519 5.690033 3.373073 3.240133 7.690176 6.305197 7.278872 2.148473 1.084256 8.264379 5.826351 5.751491 5.108198 4.279074 4.102772 8.590665 6.271316 2.479611 0.000000 5.309865 8.378439 2.086592 2.595511 7.120663 4.863116 3.794580 4.598133 5.865274 5.286572 5.213609 6.970093 6.012223 6.382252 6.317435 6.820654 7.978750 7.998983 1.092441 5.517379 4.624766 5.113771 7.217335 5.426447 7.078139 6.977904 8.893432 8.928086 0.000000 6.052254 8.241711 2.084871 2.569284 6.086635 4.783349 3.737677 4.511747 5.354742 5.564671 4.703071 6.439764 5.192747 6.584745 5.860579 6.694688 7.202400 7.004475 1.092780 5.678101 4.641388 4.251494 6.893043 4.604228 7.465645 6.306331 8.130624 7.817441 1.779963 0.000000 5.757435 7.588409 2.009001 3.189159 7.376870 5.545751 4.198962 4.517028 6.296342 5.261088 4.707124 7.194477 6.445186 6.070039 5.586265 6.200035 8.065910 8.107413 1.088654 6.238558 5.605240 4.546063 7.420278 6.035191 6.830708 6.057315 8.880723 8.950437 1.774122 1.773577 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3535758 0.2325742 0.1811327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.417237 0.000000 4.071330 6.453457 0.000000 3.790632 6.862067 1.399940 0.000000 6.947830 7.922614 6.044957 5.093437 0.000000 3.557901 6.852463 3.644479 2.389366 3.783885 0.000000 3.083708 6.037867 2.232338 1.277901 4.474652 1.513188 0.000000 2.739581 4.548069 2.658938 2.447914 4.922717 2.579767 1.490990 0.000000 4.616528 6.763576 4.564839 3.445975 2.416143 1.513901 2.501727 3.079971 0.000000 1.762641 4.006096 3.505506 3.438649 6.034472 3.360770 2.528781 1.395312 3.995291 0.000000 4.027330 4.016299 3.180572 3.241349 4.646776 3.485395 2.498471 1.398566 3.443613 2.394511 0.000000 4.745214 6.186083 5.493930 4.535292 2.793495 2.544932 3.388511 3.413019 1.395263 4.005944 3.614154 0.000000 5.868788 7.599941 4.944346 3.866074 1.338124 2.528196 3.281773 3.988344 1.397533 5.124994 4.018155 2.387307 0.000000 2.711121 2.718379 4.532038 4.697975 6.783846 4.614917 3.813060 2.438232 4.977650 1.391648 2.790609 4.680799 6.069702 0.000000 4.540376 2.728929 4.278120 4.548832 5.560121 4.701925 3.786771 2.431896 4.533571 2.777929 1.389877 4.338116 5.148861 2.429715 0.000000 3.999723 1.761875 4.829378 5.123425 6.552353 5.142753 4.276198 2.786209 5.177179 2.384596 2.391920 4.802957 6.053135 1.389418 1.390972 0.000000 6.050573 6.566693 6.527045 5.643097 2.403183 3.809977 4.572288 4.480048 2.404052 5.130512 4.300718 1.391830 2.719464 5.580247 4.809686 5.413282 0.000000 7.001719 7.433979 6.724263 5.831828 1.340485 4.251675 4.975875 5.100805 2.739654 6.012523 4.743631 2.394047 2.289927 6.550625 5.384669 6.247920 1.392088 0.000000 5.223103 7.721213 1.433705 2.314186 6.943508 4.702122 3.469353 4.089661 5.670494 4.882207 4.526922 6.740985 5.842359 5.884925 5.586685 6.169393 7.743813 7.788969 0.000000 2.956893 6.787029 4.242143 3.092898 4.535579 1.093874 2.131320 2.850113 2.142440 3.163574 3.955404 2.669299 3.388055 4.387689 4.991523 5.145924 4.042929 4.765433 5.344728 0.000000 4.244909 7.889648 3.846109 2.453044 4.029081 1.091709 2.128638 3.479064 2.158203 4.288629 4.365797 3.376440 2.711511 5.604147 5.659187 6.158269 4.523681 4.738661 4.617434 1.767224 0.000000 4.883521 4.871510 3.206757 3.195803 4.032424 3.572543 2.684679 2.144618 3.316868 3.376362 1.083365 3.711872 3.502765 3.873960 2.142792 3.375573 4.210870 4.327022 4.385000 4.290285 4.293289 0.000000 4.089391 5.738720 5.649723 4.763663 3.878537 2.765120 3.517699 3.311083 2.155688 3.512657 3.734311 1.085044 3.380652 4.091534 4.279130 4.420659 2.156765 3.386009 6.969389 2.473647 3.707105 4.124358 0.000000 6.169023 8.243092 4.639712 3.537125 2.064337 2.727329 3.321484 4.308663 2.153353 5.535043 4.411493 3.378467 1.086940 6.597010 5.667480 6.626095 3.806088 3.260076 5.305764 3.725353 2.530323 3.779563 4.290222 0.000000 2.843863 2.864177 5.360308 5.542279 7.727135 5.388225 4.683237 3.416714 5.830039 2.155864 3.872314 5.436746 7.004943 1.081717 3.411410 2.157704 6.346071 7.419834 6.652125 4.984132 6.354132 4.955668 4.694981 7.552594 0.000000 5.622620 2.873899 4.985128 5.324277 5.740376 5.523161 4.650332 3.412320 5.149789 3.860202 2.152820 4.905749 5.548924 3.408870 1.082279 2.155170 5.104222 5.511422 6.188898 5.907729 6.444262 2.475492 4.979976 6.073823 4.304363 0.000000 6.489447 6.460865 7.366129 6.555040 3.372082 4.701509 5.415716 5.112316 3.396559 5.555242 4.872683 2.161443 3.802498 5.779241 5.109875 5.551146 1.083747 2.152164 8.642317 4.765662 5.479919 4.912396 2.504496 4.888737 6.433234 5.330486 0.000000 8.019355 7.965549 7.676787 6.844266 2.066373 5.336445 6.018625 6.063952 3.825162 6.959430 5.559444 3.385960 3.259184 7.378711 6.049095 6.943774 2.156396 1.085874 8.714565 5.839240 5.796348 5.090003 4.296771 4.124546 8.234824 6.011936 2.488428 0.000000 5.159538 8.360942 2.089565 2.593245 7.479420 4.844902 3.779635 4.572505 6.013436 5.191794 5.261608 7.121901 6.282216 6.291615 6.347784 6.781584 8.230492 8.341887 1.093978 5.355053 4.609992 5.223675 7.273707 5.705991 6.951853 7.050622 9.138249 9.317093 0.000000 6.022128 8.309204 2.090030 2.596376 6.578847 4.856463 3.791911 4.568495 5.647890 5.567246 4.825355 6.820622 5.555586 6.591161 5.965548 6.740631 7.703848 7.554126 1.094007 5.659412 4.639664 4.436199 7.210262 4.874845 7.442923 6.449756 8.662467 8.423503 1.793217 0.000000 5.664695 7.610539 2.017652 3.227459 7.726345 5.596894 4.241461 4.551255 6.506875 5.216894 4.824654 7.477464 6.697074 6.022580 5.679151 6.209587 8.440000 8.509568 1.090694 6.193153 5.624012 4.740282 7.658090 6.218014 6.740844 6.199712 9.284462 9.397197 1.787809 1.788171 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3294363 0.2444889 0.1828474 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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1602.7713071133 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0328920998 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 525 A 506 A 506 814 525 76 76 1603.9956576444 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0329800721 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 525 A 506 A 506 814 525 76 76 1605.2120854368 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330298204 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 525 A 506 A 506 814 525 76 76 1608.9189553210 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331702422 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 525 A 506 A 506 814 525 76 76 1609.3787580088 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331771358 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 525 A 506 A 506 814 525 76 76 1609.7077829961 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331796789 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 525 A 506 A 506 814 525 76 76 1610.1995189753 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331957528 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 525 A 506 A 506 814 525 76 76 1610.0738981882 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331852126 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 525 A 506 A 506 814 525 76 76 1610.0792048981 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331776964 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 525 A 506 A 506 814 525 76 76 1610.1053492259 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331749527 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 525 A 506 A 506 814 525 76 76 1610.1100201300 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331712936 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 525 A 506 A 506 814 525 76 76 1610.0992900063 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331696342 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= 506 RedAO= T EigKep= 1.37D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.72D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.64136067230 -1645.82316721123 -0.181806538934 -1646.03775631465 -0.214589103416 -1646.05169999293 -0.013943678288 -1646.06008276596 -0.008382773031 -1646.06063687448 -0.000554108517 -1646.06067812381 -0.000041249326 -1646.06068244583 -0.000004322021 -1646.06068277514 -0.000000329315 -1646.06068279664 -0.000000021498 -1646.06068279974 -0.000000003097 -1646.06068280002 -0.000000000281 -1646.06068279987 0.000000000146 -1646.06068280000 -0.000000000124 -1646.06068280014 -0.000000000141 -1646.06068280 15 1.641325863440e+03 -7.112365748721e+03 2.206809022068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. 5.34704921e-01 -3.13932178e-01 1.08629092e-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 17 17 8 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 0.000975356 -0.006779040 0.013749279 -0.014132183 0.005761755 -0.003308397 -0.014708175 -0.005321380 -0.009429573 0.016736798 0.000975769 0.007579630 0.010822005 0.000029417 -0.007285270 0.002877514 -0.000587797 0.004878770 -0.003149184 0.007972563 0.004577382 0.001374594 -0.001263423 -0.001594282 0.000073547 -0.000158657 0.002000919 -0.001067824 0.003306659 -0.005194867 0.002863644 0.001118200 -0.004151800 -0.004272610 0.001248292 0.002924288 0.001824672 -0.009220194 0.002909951 -0.003993362 -0.000296872 0.003194863 0.000334151 0.001564015 -0.004710243 0.007094800 -0.002858395 0.001636787 -0.002807939 0.003466955 0.000256689 -0.001946899 0.009376629 -0.002740399 0.004216433 -0.011637256 -0.006660087 -0.001210538 0.000356405 0.000054150 0.000632275 -0.001020859 -0.000292889 0.001154610 -0.000287003 -0.000071908 -0.000787957 -0.000832464 0.000682871 0.000204618 -0.000916864 0.000226177 -0.000362822 -0.000018786 0.000229667 -0.000729400 0.000710940 -0.000727353 -0.000874674 0.001301036 0.000025054 0.000238013 0.001190055 -0.000871286 -0.000157765 0.000376369 0.002990072 0.000806345 0.002508166 -0.000225772 -0.002028041 -0.000064235 -0.000652421 0.016736798 0.004766822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.06412523336 -1646.06413096308 -0.000005729721 -1646.06413092385 0.000000039226 -1646.06413107366 -0.000000149807 -1646.06413107644 -0.000000002788 -1646.06413107735 -0.000000000908 -1646.06413107735 -0.000000000002 -1646.06413107738 -0.000000000030 -1646.06413107747 -0.000000000087 -1646.06413107743 0.000000000043 -1646.06413108 10 1.640792406923e+03 -7.095813584250e+03 2.198891710269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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) PT71430.200S Thu Nov 25 11:11:51 2021 3.40713828e-01 -1.66471434e-01 3.42538976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0641311 1.811E-9 7.347E-6 -11.6230002,8.5233935,3.0996068,-5.3990827,2.6389248,5.1395403 C01 [X(C14H12Cl2N2O1)] -0.381847 0.1221004 0.3168848 0.000004051 0.000001265 0.000000020 0.000002679 -0.000004678 0.000009344 -0.000014939 -0.000027162 -0.000016809 0.000024328 0.000014316 0.000018386 -0.000005933 0.000003109 -0.000008151 0.000005239 0.000000249 0.000001282 0.000001559 -0.000001656 -0.000011681 -0.000006803 -0.000002100 0.000011701 -0.000001586 0.000003858 -0.000002516 0.000006464 -0.000002874 0.000016453 -0.000001112 -0.000001480 -0.000006931 0.000003424 0.000000544 -0.000000503 0.000005454 -0.000000068 -0.000004655 0.000002907 0.000000965 -0.000001059 0.000007048 -0.000004086 0.000003649 -0.000019301 0.000004132 0.000009162 -0.000005183 0.000002468 -0.000002221 0.000004220 -0.000001647 -0.000010493 -0.000008519 0.000019595 0.000004065 0.000003456 0.000001865 -0.000002871 0.000003674 0.000003281 -0.000003172 -0.000003162 -0.000001512 0.000000674 0.000001347 0.000001089 -0.000001559 -0.000002500 -0.000000290 -0.000006984 0.000002116 -0.000000901 0.000008654 -0.000004760 -0.000001931 0.000003466 -0.000001290 0.000000624 -0.000003428 -0.000004826 0.000001759 -0.000006610 0.000001679 -0.000003291 0.000003019 0.000000978 -0.000002575 -0.000000483 -0.000000709 -0.000002869 0.000000251 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization pyrifenox_Z CONF18 octanol EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_Z CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF18/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 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7626 1.7619 1.3999 1.4337 1.2779 1.3381 1.3405 1.5132 1.5139 1.0939 1.0917 1.491 1.3953 1.3986 1.3953 1.3975 1.3916 1.3899 1.0834 1.3918 1.085 1.0869 1.3894 1.0817 1.391 1.0823 1.3921 1.0837 1.0859 1.094 1.094 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5023 112.8687 117.4961 111.4708 108.6059 108.5216 109.4269 110.8058 107.9153 117.5088 124.0961 118.3459 122.3237 119.6528 117.9753 121.9894 120.4867 117.4773 119.8934 118.0448 122.0594 121.4148 119.0129 119.5698 119.2118 120.1966 120.5915 124.0483 116.3135 119.6382 118.0605 120.7851 121.1542 118.6647 120.6025 120.7325 118.75 119.4257 121.8243 118.6232 121.1414 120.2354 123.143 116.388 120.4689 110.801 110.8372 105.3103 110.0845 109.8383 109.8691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 -178.9926 61.0993 -61.4241 179.8098 -179.9566 -2.5542 -0.1618 179.8315 0.2096 -179.8722 118.8839 -58.672 -120.4837 61.9604 -3.4131 179.031 93.7814 -83.6713 -26.3685 156.1788 -145.2467 37.3006 103.709 -78.869 -78.9089 98.5131 -3.2341 177.3402 179.3027 -0.1231 -177.2711 2.1564 0.2622 179.6898 -177.6164 2.2819 -0.0905 179.8078 177.6709 -2.3223 0.106 -179.8872 -179.5875 0.2783 -0.1516 179.7142 -0.1211 179.664 -179.5455 0.2396 0.1364 -179.9295 -179.7615 0.1726 -179.6832 0.3017 0.4515 -179.5636 179.8156 -0.1692 0.0307 -179.9541 -0.2019 179.8831 179.8634 -0.0516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00316 0.00336 0.00473 0.01443 0.01489 0.01577 0.01673 0.01680 0.01720 0.01862 0.02016 0.02192 0.02430 0.02476 0.02488 0.02750 0.02801 0.02991 0.02998 0.03242 0.03496 0.03838 0.04626 0.05124 0.05915 0.08222 0.08364 0.08416 0.10851 0.11295 0.11712 0.11899 0.12038 0.12300 0.12887 0.12989 0.13250 0.15252 0.15416 0.16752 0.17477 0.17775 0.18066 0.18410 0.18503 0.18646 0.19041 0.19595 0.19795 0.20681 0.21661 0.22651 0.22796 0.24833 0.25290 0.27757 0.28398 0.29485 0.30984 0.31602 0.32269 0.33040 0.33626 0.33946 0.34216 0.34266 0.34896 0.35133 0.35554 0.35861 0.35943 0.36270 0.36348 0.36558 0.41589 0.41603 0.43149 0.43243 0.46325 0.46391 0.46537 0.47029 0.49187 0.50630 0.53777 0.71605 Angle between quadratic step and forces= 75.54 degrees. 1 2 0.00045689 0.00000011 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 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 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 3.33091 3.32946 2.64550 2.70931 2.41488 2.52869 2.53315 2.85951 2.86086 2.06712 2.06303 2.81756 2.63676 2.64291 2.63666 2.64095 2.62983 2.62649 2.04726 2.63018 2.05044 2.05402 2.62562 2.04415 2.62856 2.04521 2.63067 2.04799 2.05200 2.06732 2.06737 2.06111 1.91117 1.96993 2.05069 1.94553 1.89553 1.89406 1.90986 1.93393 1.88348 2.05092 2.16589 2.06553 2.13495 2.08834 2.05906 2.12912 2.10289 2.05037 2.09253 2.06027 2.13034 2.11909 2.07717 2.08689 2.08064 2.09783 2.10472 2.16505 2.03005 2.08808 2.06055 2.10810 2.11454 2.07109 2.10491 2.10718 2.07258 2.08437 2.12624 2.07037 2.11432 2.09850 2.14925 2.03135 2.10258 1.93384 1.93447 1.83801 1.92134 1.91704 1.91758 -3.12401 1.06638 -1.07205 3.13827 -3.14084 -0.04458 -0.00282 3.13865 0.00366 -3.13936 2.07492 -1.02402 -2.10284 1.08141 -0.05957 3.12468 1.63679 -1.46034 -0.46022 2.72583 -2.53503 0.65102 1.81006 -1.37652 -1.37722 1.71938 -0.05645 3.09517 3.12942 -0.00215 -3.09396 0.03764 0.00458 3.13618 -3.09999 0.03983 -0.00158 3.13824 3.10094 -0.04053 0.00185 -3.13962 -3.13439 0.00486 -0.00265 3.13660 -0.00211 3.13573 -3.13366 0.00418 0.00238 -3.14036 -3.13743 0.00301 -3.13606 0.00526 0.00788 -3.13398 3.13837 -0.00295 0.00054 -3.14079 -0.00352 3.13955 3.13921 -0.00090 -0.00000 -0.00001 0.00003 -0.00001 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 0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00004 0.00002 -0.00004 -0.00001 0.00000 -0.00021 -0.00012 -0.00022 -0.00013 -0.00019 -0.00010 0.00045 0.00049 0.00046 0.00050 0.00045 0.00048 0.00055 0.00045 0.00044 0.00035 -0.00022 -0.00015 -0.00013 -0.00005 0.00015 0.00012 0.00006 0.00003 0.00005 0.00001 0.00002 -0.00002 -0.00006 0.00001 -0.00003 0.00004 0.00007 0.00008 -0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00005 0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 3.33088 3.32942 2.64564 2.70924 2.41488 2.52869 2.53315 2.85954 2.86088 2.06711 2.06303 2.81757 2.63676 2.64293 2.63666 2.64096 2.62986 2.62647 2.04726 2.63018 2.05044 2.05402 2.62561 2.04415 2.62859 2.04521 2.63068 2.04799 2.05201 2.06734 2.06738 2.06112 1.91116 1.96990 2.05070 1.94549 1.89554 1.89408 1.90986 1.93392 1.88349 2.05090 2.16594 2.06548 2.13501 2.08827 2.05906 2.12913 2.10287 2.05037 2.09256 2.06027 2.13031 2.11909 2.07716 2.08689 2.08064 2.09783 2.10472 2.16505 2.03006 2.08808 2.06058 2.10807 2.11453 2.07110 2.10491 2.10717 2.07260 2.08438 2.12621 2.07036 2.11432 2.09851 2.14925 2.03137 2.10257 1.93387 1.93451 1.83803 1.92131 1.91702 1.91755 -3.12389 1.06700 -1.07144 3.13889 -3.14069 -0.04454 -0.00280 3.13861 0.00364 -3.13936 2.07471 -1.02413 -2.10306 1.08128 -0.05976 3.12458 1.63725 -1.45985 -0.45976 2.72633 -2.53459 0.65150 1.81061 -1.37607 -1.37678 1.71973 -0.05667 3.09502 3.12930 -0.00220 -3.09381 0.03775 0.00464 3.13620 -3.09994 0.03984 -0.00156 3.13822 3.10088 -0.04052 0.00182 -3.13958 -3.13432 0.00493 -0.00265 3.13661 -0.00214 3.13570 -3.13365 0.00419 0.00237 -3.14038 -3.13740 0.00303 -3.13604 0.00531 0.00790 -3.13394 3.13836 -0.00299 0.00053 -3.14082 -0.00352 3.13954 3.13923 -0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001807 0.000457 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.029421e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.0992900063 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331696342 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.417237 0.000000 4.071330 6.453457 0.000000 3.790632 6.862067 1.399940 0.000000 6.947830 7.922614 6.044957 5.093437 0.000000 3.557901 6.852463 3.644479 2.389366 3.783885 0.000000 3.083708 6.037867 2.232338 1.277901 4.474652 1.513188 0.000000 2.739581 4.548069 2.658938 2.447914 4.922717 2.579767 1.490990 0.000000 4.616528 6.763576 4.564839 3.445975 2.416143 1.513901 2.501727 3.079971 0.000000 1.762641 4.006096 3.505506 3.438649 6.034472 3.360770 2.528781 1.395312 3.995291 0.000000 4.027330 4.016299 3.180572 3.241349 4.646776 3.485395 2.498471 1.398566 3.443613 2.394511 0.000000 4.745214 6.186083 5.493930 4.535292 2.793495 2.544932 3.388511 3.413019 1.395263 4.005944 3.614154 0.000000 5.868788 7.599941 4.944346 3.866074 1.338124 2.528196 3.281773 3.988344 1.397533 5.124994 4.018155 2.387307 0.000000 2.711121 2.718379 4.532038 4.697975 6.783846 4.614917 3.813060 2.438232 4.977650 1.391648 2.790609 4.680799 6.069702 0.000000 4.540376 2.728929 4.278120 4.548832 5.560121 4.701925 3.786771 2.431896 4.533571 2.777929 1.389877 4.338116 5.148861 2.429715 0.000000 3.999723 1.761875 4.829378 5.123425 6.552353 5.142753 4.276198 2.786209 5.177179 2.384596 2.391920 4.802957 6.053135 1.389418 1.390972 0.000000 6.050573 6.566693 6.527045 5.643097 2.403183 3.809977 4.572288 4.480048 2.404052 5.130512 4.300718 1.391830 2.719464 5.580247 4.809686 5.413282 0.000000 7.001719 7.433979 6.724263 5.831828 1.340485 4.251675 4.975875 5.100805 2.739654 6.012523 4.743631 2.394047 2.289927 6.550625 5.384669 6.247920 1.392088 0.000000 5.223103 7.721213 1.433705 2.314186 6.943508 4.702122 3.469353 4.089661 5.670494 4.882207 4.526922 6.740985 5.842359 5.884925 5.586685 6.169393 7.743813 7.788969 0.000000 2.956893 6.787029 4.242143 3.092898 4.535579 1.093874 2.131320 2.850113 2.142440 3.163574 3.955404 2.669299 3.388055 4.387689 4.991523 5.145924 4.042929 4.765433 5.344728 0.000000 4.244909 7.889648 3.846109 2.453044 4.029081 1.091709 2.128638 3.479064 2.158203 4.288629 4.365797 3.376440 2.711511 5.604147 5.659187 6.158269 4.523681 4.738661 4.617434 1.767224 0.000000 4.883521 4.871510 3.206757 3.195803 4.032424 3.572543 2.684679 2.144618 3.316868 3.376362 1.083365 3.711872 3.502765 3.873960 2.142792 3.375573 4.210870 4.327022 4.385000 4.290285 4.293289 0.000000 4.089391 5.738720 5.649723 4.763663 3.878537 2.765120 3.517699 3.311083 2.155688 3.512657 3.734311 1.085044 3.380652 4.091534 4.279130 4.420659 2.156765 3.386009 6.969389 2.473647 3.707105 4.124358 0.000000 6.169023 8.243092 4.639712 3.537125 2.064337 2.727329 3.321484 4.308663 2.153353 5.535043 4.411493 3.378467 1.086940 6.597010 5.667480 6.626095 3.806088 3.260076 5.305764 3.725353 2.530323 3.779563 4.290222 0.000000 2.843863 2.864177 5.360308 5.542279 7.727135 5.388225 4.683237 3.416714 5.830039 2.155864 3.872314 5.436746 7.004943 1.081717 3.411410 2.157704 6.346071 7.419834 6.652125 4.984132 6.354132 4.955668 4.694981 7.552594 0.000000 5.622620 2.873899 4.985128 5.324277 5.740376 5.523161 4.650332 3.412320 5.149789 3.860202 2.152820 4.905749 5.548924 3.408870 1.082279 2.155170 5.104222 5.511422 6.188898 5.907729 6.444262 2.475492 4.979976 6.073823 4.304363 0.000000 6.489447 6.460865 7.366129 6.555040 3.372082 4.701509 5.415716 5.112316 3.396559 5.555242 4.872683 2.161443 3.802498 5.779241 5.109875 5.551146 1.083747 2.152164 8.642317 4.765662 5.479919 4.912396 2.504496 4.888737 6.433234 5.330486 0.000000 8.019355 7.965549 7.676787 6.844266 2.066373 5.336445 6.018625 6.063952 3.825162 6.959430 5.559444 3.385960 3.259184 7.378711 6.049095 6.943774 2.156396 1.085874 8.714565 5.839240 5.796348 5.090003 4.296771 4.124546 8.234824 6.011936 2.488428 0.000000 5.159538 8.360942 2.089565 2.593245 7.479420 4.844902 3.779635 4.572505 6.013436 5.191794 5.261608 7.121901 6.282216 6.291615 6.347784 6.781584 8.230492 8.341887 1.093978 5.355053 4.609992 5.223675 7.273707 5.705991 6.951853 7.050622 9.138249 9.317093 0.000000 6.022128 8.309204 2.090030 2.596376 6.578847 4.856463 3.791911 4.568495 5.647890 5.567246 4.825355 6.820622 5.555586 6.591161 5.965548 6.740631 7.703848 7.554126 1.094007 5.659412 4.639664 4.436199 7.210262 4.874845 7.442923 6.449756 8.662467 8.423503 1.793217 0.000000 5.664695 7.610539 2.017652 3.227459 7.726345 5.596894 4.241461 4.551255 6.506875 5.216894 4.824654 7.477464 6.697074 6.022580 5.679151 6.209587 8.440000 8.509568 1.090694 6.193153 5.624012 4.740282 7.658090 6.218014 6.740844 6.199712 9.284462 9.397197 1.787809 1.788171 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3294363 0.2444889 0.1828474 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.37D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.72D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06413107752 -1646.06413108 1 1.640792407287e+03 -7.095813584603e+03 2.198891710258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9554 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.37D+02 5.03D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 3.69D+01 8.90D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.37D-01 4.00D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.68D-03 3.46D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 4.61D-06 1.80D-04. 88 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 9.56D-09 8.49D-06. 46 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.66D-11 2.82D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.56D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 602 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.554 -26.431 309.933 26.440 14.169 252.910 302.646 -34.517 342.647 38.083 20.979 302.357 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52817.600S Thu Nov 25 11:48:42 2021 3.40714052e-01 -1.66471566e-01 3.42539273e-01 2.72553742e+02 -2.64307764e+01 3.09933354e+02 2.64399857e+01 1.41689527e+01 2.52909798e+02 -8.1445 -4.2633 -0.0017 -0.0011 -0.0006 11.6544 19.8369 21.8892 29.1489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7697 21.6235 28.7750 36.4925 60.8115 86.5912 124.4010 132.4975 165.3869 172.3318 182.7521 204.0757 243.3480 301.8693 325.3955 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0.000000547 -0.000000506 0.000005455 -0.000000077 -0.000004652 0.000002905 0.000000966 -0.000001058 0.000007048 -0.000004084 0.000003646 -0.000019309 0.000004133 0.000009167 -0.000005183 0.000002465 -0.000002219 0.000004217 -0.000001641 -0.000010491 -0.000008520 0.000019596 0.000004066 0.000003457 0.000001865 -0.000002873 0.000003674 0.000003280 -0.000003172 -0.000003160 -0.000001512 0.000000672 0.000001348 0.000001088 -0.000001561 -0.000002497 -0.000000294 -0.000006986 0.000002118 -0.000000900 0.000008652 -0.000004760 -0.000001930 0.000003465 -0.000001289 0.000000623 -0.000003429 -0.000004826 0.000001758 -0.000006610 0.000001679 -0.000003291 0.000003019 0.000000979 -0.000002575 -0.000000483 -0.000000710 -0.000002869 0.000000251 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF18/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 pyrifenox_Z CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.0992900063 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331696342 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.417237 0.000000 4.071330 6.453457 0.000000 3.790632 6.862067 1.399940 0.000000 6.947830 7.922614 6.044957 5.093437 0.000000 3.557901 6.852463 3.644479 2.389366 3.783885 0.000000 3.083708 6.037867 2.232338 1.277901 4.474652 1.513188 0.000000 2.739581 4.548069 2.658938 2.447914 4.922717 2.579767 1.490990 0.000000 4.616528 6.763576 4.564839 3.445975 2.416143 1.513901 2.501727 3.079971 0.000000 1.762641 4.006096 3.505506 3.438649 6.034472 3.360770 2.528781 1.395312 3.995291 0.000000 4.027330 4.016299 3.180572 3.241349 4.646776 3.485395 2.498471 1.398566 3.443613 2.394511 0.000000 4.745214 6.186083 5.493930 4.535292 2.793495 2.544932 3.388511 3.413019 1.395263 4.005944 3.614154 0.000000 5.868788 7.599941 4.944346 3.866074 1.338124 2.528196 3.281773 3.988344 1.397533 5.124994 4.018155 2.387307 0.000000 2.711121 2.718379 4.532038 4.697975 6.783846 4.614917 3.813060 2.438232 4.977650 1.391648 2.790609 4.680799 6.069702 0.000000 4.540376 2.728929 4.278120 4.548832 5.560121 4.701925 3.786771 2.431896 4.533571 2.777929 1.389877 4.338116 5.148861 2.429715 0.000000 3.999723 1.761875 4.829378 5.123425 6.552353 5.142753 4.276198 2.786209 5.177179 2.384596 2.391920 4.802957 6.053135 1.389418 1.390972 0.000000 6.050573 6.566693 6.527045 5.643097 2.403183 3.809977 4.572288 4.480048 2.404052 5.130512 4.300718 1.391830 2.719464 5.580247 4.809686 5.413282 0.000000 7.001719 7.433979 6.724263 5.831828 1.340485 4.251675 4.975875 5.100805 2.739654 6.012523 4.743631 2.394047 2.289927 6.550625 5.384669 6.247920 1.392088 0.000000 5.223103 7.721213 1.433705 2.314186 6.943508 4.702122 3.469353 4.089661 5.670494 4.882207 4.526922 6.740985 5.842359 5.884925 5.586685 6.169393 7.743813 7.788969 0.000000 2.956893 6.787029 4.242143 3.092898 4.535579 1.093874 2.131320 2.850113 2.142440 3.163574 3.955404 2.669299 3.388055 4.387689 4.991523 5.145924 4.042929 4.765433 5.344728 0.000000 4.244909 7.889648 3.846109 2.453044 4.029081 1.091709 2.128638 3.479064 2.158203 4.288629 4.365797 3.376440 2.711511 5.604147 5.659187 6.158269 4.523681 4.738661 4.617434 1.767224 0.000000 4.883521 4.871510 3.206757 3.195803 4.032424 3.572543 2.684679 2.144618 3.316868 3.376362 1.083365 3.711872 3.502765 3.873960 2.142792 3.375573 4.210870 4.327022 4.385000 4.290285 4.293289 0.000000 4.089391 5.738720 5.649723 4.763663 3.878537 2.765120 3.517699 3.311083 2.155688 3.512657 3.734311 1.085044 3.380652 4.091534 4.279130 4.420659 2.156765 3.386009 6.969389 2.473647 3.707105 4.124358 0.000000 6.169023 8.243092 4.639712 3.537125 2.064337 2.727329 3.321484 4.308663 2.153353 5.535043 4.411493 3.378467 1.086940 6.597010 5.667480 6.626095 3.806088 3.260076 5.305764 3.725353 2.530323 3.779563 4.290222 0.000000 2.843863 2.864177 5.360308 5.542279 7.727135 5.388225 4.683237 3.416714 5.830039 2.155864 3.872314 5.436746 7.004943 1.081717 3.411410 2.157704 6.346071 7.419834 6.652125 4.984132 6.354132 4.955668 4.694981 7.552594 0.000000 5.622620 2.873899 4.985128 5.324277 5.740376 5.523161 4.650332 3.412320 5.149789 3.860202 2.152820 4.905749 5.548924 3.408870 1.082279 2.155170 5.104222 5.511422 6.188898 5.907729 6.444262 2.475492 4.979976 6.073823 4.304363 0.000000 6.489447 6.460865 7.366129 6.555040 3.372082 4.701509 5.415716 5.112316 3.396559 5.555242 4.872683 2.161443 3.802498 5.779241 5.109875 5.551146 1.083747 2.152164 8.642317 4.765662 5.479919 4.912396 2.504496 4.888737 6.433234 5.330486 0.000000 8.019355 7.965549 7.676787 6.844266 2.066373 5.336445 6.018625 6.063952 3.825162 6.959430 5.559444 3.385960 3.259184 7.378711 6.049095 6.943774 2.156396 1.085874 8.714565 5.839240 5.796348 5.090003 4.296771 4.124546 8.234824 6.011936 2.488428 0.000000 5.159538 8.360942 2.089565 2.593245 7.479420 4.844902 3.779635 4.572505 6.013436 5.191794 5.261608 7.121901 6.282216 6.291615 6.347784 6.781584 8.230492 8.341887 1.093978 5.355053 4.609992 5.223675 7.273707 5.705991 6.951853 7.050622 9.138249 9.317093 0.000000 6.022128 8.309204 2.090030 2.596376 6.578847 4.856463 3.791911 4.568495 5.647890 5.567246 4.825355 6.820622 5.555586 6.591161 5.965548 6.740631 7.703848 7.554126 1.094007 5.659412 4.639664 4.436199 7.210262 4.874845 7.442923 6.449756 8.662467 8.423503 1.793217 0.000000 5.664695 7.610539 2.017652 3.227459 7.726345 5.596894 4.241461 4.551255 6.506875 5.216894 4.824654 7.477464 6.697074 6.022580 5.679151 6.209587 8.440000 8.509568 1.090694 6.193153 5.624012 4.740282 7.658090 6.218014 6.740844 6.199712 9.284462 9.397197 1.787809 1.788171 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3294363 0.2444889 0.1828474 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.37D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.72D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06413107758 -1646.06413108 1 1.640792406948e+03 -7.095813585055e+03 2.198891711049e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. PT730.700S Thu Nov 25 11:49:16 2021 GINC-DEPAZ06 PAULAPLA 25-Nov-2021 0 Wavefunction pyrifenox_Z CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641311 RMSD=4.796e-09 Dipole=-0.3818468,0.1221003,0.3168846 Quadrupole=-11.6229993,8.5233924,3.0996069,-5.399083,2.6389246,5.13954 PG=C01 [X(C14H12Cl2N2O1)] 0 -1.0377936991 -1.3857878486 2.4460792293 0 -4.2336856711 1.1528921505 -1.1159189792 0 0.712941565 -2.9840737538 -0.8639259129 0 1.6330743765 -2.2579542327 -0.0984608167 0 3.6028062863 2.3169264319 -1.1632252453 0 2.0780126273 -0.2659128545 1.1436621687 0 1.1685827408 -1.1382749592 0.3060103007 0 -0.1853835845 -0.6201662785 -0.0423990701 0 2.3399728854 1.0659292278 0.4732363683 0 -1.2491334682 -0.646068054 0.8601871801 0 -0.4017325857 -0.0365555303 -1.294828195 0 1.5710878339 2.196791676 0.7502270057 0 3.3407350692 1.1878391758 -0.4946021557 0 -2.4957410933 -0.1118848525 0.5482544318 0 -1.6336230776 0.5085326604 -1.6370023511 0 -2.6652190367 0.4634865877 -0.705024418 0 1.8303928707 3.3793636115 0.0635855885 0 2.8515342331 3.3910180723 -0.882482281 0 1.2978661368 -4.2321559461 -1.2584701138 0 1.6028792871 -0.0973506071 2.1144322779 0 3.0122957681 -0.8037519587 1.3159188176 0 0.4141389835 -0.0028220047 -2.0067937829 0 0.7801181185 2.1507641435 1.4915567325 0 3.9594082452 0.3283044723 -0.7393093648 0 -3.307600969 -0.1472365085 1.2622192851 0 -1.7849574843 0.9618056258 -2.6080682495 0 1.2532903081 4.2765360507 0.2547447524 0 3.0781566937 4.2967572634 -1.4369196233 0 1.5558812939 -4.8344489296 -0.3824224706 0 2.1857499983 -4.0678167077 -1.8761317796 0 0.5286116003 -4.7388734095 -1.8425059159 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF18/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 pyrifenox_Z CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.0992900063 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331696342 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.417237 0.000000 4.071330 6.453457 0.000000 3.790632 6.862067 1.399940 0.000000 6.947830 7.922614 6.044957 5.093437 0.000000 3.557901 6.852463 3.644479 2.389366 3.783885 0.000000 3.083708 6.037867 2.232338 1.277901 4.474652 1.513188 0.000000 2.739581 4.548069 2.658938 2.447914 4.922717 2.579767 1.490990 0.000000 4.616528 6.763576 4.564839 3.445975 2.416143 1.513901 2.501727 3.079971 0.000000 1.762641 4.006096 3.505506 3.438649 6.034472 3.360770 2.528781 1.395312 3.995291 0.000000 4.027330 4.016299 3.180572 3.241349 4.646776 3.485395 2.498471 1.398566 3.443613 2.394511 0.000000 4.745214 6.186083 5.493930 4.535292 2.793495 2.544932 3.388511 3.413019 1.395263 4.005944 3.614154 0.000000 5.868788 7.599941 4.944346 3.866074 1.338124 2.528196 3.281773 3.988344 1.397533 5.124994 4.018155 2.387307 0.000000 2.711121 2.718379 4.532038 4.697975 6.783846 4.614917 3.813060 2.438232 4.977650 1.391648 2.790609 4.680799 6.069702 0.000000 4.540376 2.728929 4.278120 4.548832 5.560121 4.701925 3.786771 2.431896 4.533571 2.777929 1.389877 4.338116 5.148861 2.429715 0.000000 3.999723 1.761875 4.829378 5.123425 6.552353 5.142753 4.276198 2.786209 5.177179 2.384596 2.391920 4.802957 6.053135 1.389418 1.390972 0.000000 6.050573 6.566693 6.527045 5.643097 2.403183 3.809977 4.572288 4.480048 2.404052 5.130512 4.300718 1.391830 2.719464 5.580247 4.809686 5.413282 0.000000 7.001719 7.433979 6.724263 5.831828 1.340485 4.251675 4.975875 5.100805 2.739654 6.012523 4.743631 2.394047 2.289927 6.550625 5.384669 6.247920 1.392088 0.000000 5.223103 7.721213 1.433705 2.314186 6.943508 4.702122 3.469353 4.089661 5.670494 4.882207 4.526922 6.740985 5.842359 5.884925 5.586685 6.169393 7.743813 7.788969 0.000000 2.956893 6.787029 4.242143 3.092898 4.535579 1.093874 2.131320 2.850113 2.142440 3.163574 3.955404 2.669299 3.388055 4.387689 4.991523 5.145924 4.042929 4.765433 5.344728 0.000000 4.244909 7.889648 3.846109 2.453044 4.029081 1.091709 2.128638 3.479064 2.158203 4.288629 4.365797 3.376440 2.711511 5.604147 5.659187 6.158269 4.523681 4.738661 4.617434 1.767224 0.000000 4.883521 4.871510 3.206757 3.195803 4.032424 3.572543 2.684679 2.144618 3.316868 3.376362 1.083365 3.711872 3.502765 3.873960 2.142792 3.375573 4.210870 4.327022 4.385000 4.290285 4.293289 0.000000 4.089391 5.738720 5.649723 4.763663 3.878537 2.765120 3.517699 3.311083 2.155688 3.512657 3.734311 1.085044 3.380652 4.091534 4.279130 4.420659 2.156765 3.386009 6.969389 2.473647 3.707105 4.124358 0.000000 6.169023 8.243092 4.639712 3.537125 2.064337 2.727329 3.321484 4.308663 2.153353 5.535043 4.411493 3.378467 1.086940 6.597010 5.667480 6.626095 3.806088 3.260076 5.305764 3.725353 2.530323 3.779563 4.290222 0.000000 2.843863 2.864177 5.360308 5.542279 7.727135 5.388225 4.683237 3.416714 5.830039 2.155864 3.872314 5.436746 7.004943 1.081717 3.411410 2.157704 6.346071 7.419834 6.652125 4.984132 6.354132 4.955668 4.694981 7.552594 0.000000 5.622620 2.873899 4.985128 5.324277 5.740376 5.523161 4.650332 3.412320 5.149789 3.860202 2.152820 4.905749 5.548924 3.408870 1.082279 2.155170 5.104222 5.511422 6.188898 5.907729 6.444262 2.475492 4.979976 6.073823 4.304363 0.000000 6.489447 6.460865 7.366129 6.555040 3.372082 4.701509 5.415716 5.112316 3.396559 5.555242 4.872683 2.161443 3.802498 5.779241 5.109875 5.551146 1.083747 2.152164 8.642317 4.765662 5.479919 4.912396 2.504496 4.888737 6.433234 5.330486 0.000000 8.019355 7.965549 7.676787 6.844266 2.066373 5.336445 6.018625 6.063952 3.825162 6.959430 5.559444 3.385960 3.259184 7.378711 6.049095 6.943774 2.156396 1.085874 8.714565 5.839240 5.796348 5.090003 4.296771 4.124546 8.234824 6.011936 2.488428 0.000000 5.159538 8.360942 2.089565 2.593245 7.479420 4.844902 3.779635 4.572505 6.013436 5.191794 5.261608 7.121901 6.282216 6.291615 6.347784 6.781584 8.230492 8.341887 1.093978 5.355053 4.609992 5.223675 7.273707 5.705991 6.951853 7.050622 9.138249 9.317093 0.000000 6.022128 8.309204 2.090030 2.596376 6.578847 4.856463 3.791911 4.568495 5.647890 5.567246 4.825355 6.820622 5.555586 6.591161 5.965548 6.740631 7.703848 7.554126 1.094007 5.659412 4.639664 4.436199 7.210262 4.874845 7.442923 6.449756 8.662467 8.423503 1.793217 0.000000 5.664695 7.610539 2.017652 3.227459 7.726345 5.596894 4.241461 4.551255 6.506875 5.216894 4.824654 7.477464 6.697074 6.022580 5.679151 6.209587 8.440000 8.509568 1.090694 6.193153 5.624012 4.740282 7.658090 6.218014 6.740844 6.199712 9.284462 9.397197 1.787809 1.788171 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3294363 0.2444889 0.1828474 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.37D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.72D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06413107758 -1646.06413108 1 1.640792406948e+03 -7.095813585055e+03 2.198891711049e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8624 254.98 0.0171 0.000 72 77 0.20592 73 77 0.40604 73 79 -0.11640 74 77 -0.29151 75 77 -0.19758 76 77 -0.33541 -1645.88543982 2 Singlet-A 4.9826 248.83 0.0031 0.000 72 78 -0.21365 73 78 0.24203 74 78 0.14437 75 77 -0.18889 75 78 0.17595 75 79 -0.30131 76 77 0.14868 76 78 0.10125 76 79 0.38944 3 Singlet-A 5.0517 245.43 0.0394 0.000 73 77 -0.10402 75 78 0.16407 76 77 -0.21193 76 78 0.60077 76 79 -0.12150 4 Singlet-A 5.1461 240.93 0.1393 0.000 73 77 0.11604 74 77 -0.27652 74 80 -0.13966 75 79 0.10907 76 77 0.48860 76 78 0.20849 76 80 -0.11089 5 Singlet-A 5.1878 238.99 0.0092 0.000 72 80 0.15375 73 78 -0.24366 73 80 0.30827 74 77 0.10619 74 78 0.15163 74 80 -0.20598 75 77 0.16197 75 78 0.12007 75 79 0.15154 75 80 -0.16315 76 79 0.23046 76 80 -0.20902 6 Singlet-A 5.2681 235.35 0.0479 0.000 73 80 -0.10358 74 77 -0.28636 74 78 -0.14353 75 77 0.41823 75 78 0.32459 76 79 0.16148 76 80 0.14550 7 Singlet-A 5.2734 235.11 0.0108 0.000 72 78 0.10412 72 79 0.14345 73 80 -0.10213 74 77 0.16619 74 78 -0.11962 75 78 -0.18694 75 79 0.35441 76 78 0.16046 76 79 0.42103 8 Singlet-A 5.4032 229.47 0.0427 0.000 71 78 -0.10148 72 77 0.13369 73 77 0.28435 74 77 0.33085 74 78 -0.23239 75 78 0.34646 76 77 0.20155 76 79 -0.13082 9 Singlet-A 5.4330 228.21 0.0038 0.000 72 77 -0.10704 72 78 0.25058 74 78 0.47328 75 77 -0.16242 75 78 0.19492 75 79 0.20165 76 78 -0.10262 76 80 0.20144 10 Singlet-A 5.4483 227.56 0.0715 0.000 72 77 0.14151 73 77 0.28765 73 78 0.14470 73 79 -0.11662 74 77 0.15248 74 78 0.28215 75 77 0.40397 75 78 -0.16870 75 79 -0.15897 76 78 0.11884 PT23767.900S Thu Nov 25 12:05:54 2021 GINC-DEPAZ06 PAULAPLA 25-Nov-2021 0 Electronic spectrum pyrifenox_Z CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641311 RMSD=2.024e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -1.0377936991 -1.3857878486 2.4460792293 0 -4.2336856711 1.1528921505 -1.1159189792 0 0.712941565 -2.9840737538 -0.8639259129 0 1.6330743765 -2.2579542327 -0.0984608167 0 3.6028062863 2.3169264319 -1.1632252453 0 2.0780126273 -0.2659128545 1.1436621687 0 1.1685827408 -1.1382749592 0.3060103007 0 -0.1853835845 -0.6201662785 -0.0423990701 0 2.3399728854 1.0659292278 0.4732363683 0 -1.2491334682 -0.646068054 0.8601871801 0 -0.4017325857 -0.0365555303 -1.294828195 0 1.5710878339 2.196791676 0.7502270057 0 3.3407350692 1.1878391758 -0.4946021557 0 -2.4957410933 -0.1118848525 0.5482544318 0 -1.6336230776 0.5085326604 -1.6370023511 0 -2.6652190367 0.4634865877 -0.705024418 0 1.8303928707 3.3793636115 0.0635855885 0 2.8515342331 3.3910180723 -0.882482281 0 1.2978661368 -4.2321559461 -1.2584701138 0 1.6028792871 -0.0973506071 2.1144322779 0 3.0122957681 -0.8037519587 1.3159188176 0 0.4141389835 -0.0028220047 -2.0067937829 0 0.7801181185 2.1507641435 1.4915567325 0 3.9594082452 0.3283044723 -0.7393093648 0 -3.307600969 -0.1472365085 1.2622192851 0 -1.7849574843 0.9618056258 -2.6080682495 0 1.2532903081 4.2765360507 0.2547447524 0 3.0781566937 4.2967572634 -1.4369196233 0 1.5558812939 -4.8344489296 -0.3824224706 0 2.1857499983 -4.0678167077 -1.8761317796 0 0.5286116003 -4.7388734095 -1.8425059159 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF18/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 pyrifenox_Z CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1610.0992900063 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331696342 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.417237 0.000000 4.071330 6.453457 0.000000 3.790632 6.862067 1.399940 0.000000 6.947830 7.922614 6.044957 5.093437 0.000000 3.557901 6.852463 3.644479 2.389366 3.783885 0.000000 3.083708 6.037867 2.232338 1.277901 4.474652 1.513188 0.000000 2.739581 4.548069 2.658938 2.447914 4.922717 2.579767 1.490990 0.000000 4.616528 6.763576 4.564839 3.445975 2.416143 1.513901 2.501727 3.079971 0.000000 1.762641 4.006096 3.505506 3.438649 6.034472 3.360770 2.528781 1.395312 3.995291 0.000000 4.027330 4.016299 3.180572 3.241349 4.646776 3.485395 2.498471 1.398566 3.443613 2.394511 0.000000 4.745214 6.186083 5.493930 4.535292 2.793495 2.544932 3.388511 3.413019 1.395263 4.005944 3.614154 0.000000 5.868788 7.599941 4.944346 3.866074 1.338124 2.528196 3.281773 3.988344 1.397533 5.124994 4.018155 2.387307 0.000000 2.711121 2.718379 4.532038 4.697975 6.783846 4.614917 3.813060 2.438232 4.977650 1.391648 2.790609 4.680799 6.069702 0.000000 4.540376 2.728929 4.278120 4.548832 5.560121 4.701925 3.786771 2.431896 4.533571 2.777929 1.389877 4.338116 5.148861 2.429715 0.000000 3.999723 1.761875 4.829378 5.123425 6.552353 5.142753 4.276198 2.786209 5.177179 2.384596 2.391920 4.802957 6.053135 1.389418 1.390972 0.000000 6.050573 6.566693 6.527045 5.643097 2.403183 3.809977 4.572288 4.480048 2.404052 5.130512 4.300718 1.391830 2.719464 5.580247 4.809686 5.413282 0.000000 7.001719 7.433979 6.724263 5.831828 1.340485 4.251675 4.975875 5.100805 2.739654 6.012523 4.743631 2.394047 2.289927 6.550625 5.384669 6.247920 1.392088 0.000000 5.223103 7.721213 1.433705 2.314186 6.943508 4.702122 3.469353 4.089661 5.670494 4.882207 4.526922 6.740985 5.842359 5.884925 5.586685 6.169393 7.743813 7.788969 0.000000 2.956893 6.787029 4.242143 3.092898 4.535579 1.093874 2.131320 2.850113 2.142440 3.163574 3.955404 2.669299 3.388055 4.387689 4.991523 5.145924 4.042929 4.765433 5.344728 0.000000 4.244909 7.889648 3.846109 2.453044 4.029081 1.091709 2.128638 3.479064 2.158203 4.288629 4.365797 3.376440 2.711511 5.604147 5.659187 6.158269 4.523681 4.738661 4.617434 1.767224 0.000000 4.883521 4.871510 3.206757 3.195803 4.032424 3.572543 2.684679 2.144618 3.316868 3.376362 1.083365 3.711872 3.502765 3.873960 2.142792 3.375573 4.210870 4.327022 4.385000 4.290285 4.293289 0.000000 4.089391 5.738720 5.649723 4.763663 3.878537 2.765120 3.517699 3.311083 2.155688 3.512657 3.734311 1.085044 3.380652 4.091534 4.279130 4.420659 2.156765 3.386009 6.969389 2.473647 3.707105 4.124358 0.000000 6.169023 8.243092 4.639712 3.537125 2.064337 2.727329 3.321484 4.308663 2.153353 5.535043 4.411493 3.378467 1.086940 6.597010 5.667480 6.626095 3.806088 3.260076 5.305764 3.725353 2.530323 3.779563 4.290222 0.000000 2.843863 2.864177 5.360308 5.542279 7.727135 5.388225 4.683237 3.416714 5.830039 2.155864 3.872314 5.436746 7.004943 1.081717 3.411410 2.157704 6.346071 7.419834 6.652125 4.984132 6.354132 4.955668 4.694981 7.552594 0.000000 5.622620 2.873899 4.985128 5.324277 5.740376 5.523161 4.650332 3.412320 5.149789 3.860202 2.152820 4.905749 5.548924 3.408870 1.082279 2.155170 5.104222 5.511422 6.188898 5.907729 6.444262 2.475492 4.979976 6.073823 4.304363 0.000000 6.489447 6.460865 7.366129 6.555040 3.372082 4.701509 5.415716 5.112316 3.396559 5.555242 4.872683 2.161443 3.802498 5.779241 5.109875 5.551146 1.083747 2.152164 8.642317 4.765662 5.479919 4.912396 2.504496 4.888737 6.433234 5.330486 0.000000 8.019355 7.965549 7.676787 6.844266 2.066373 5.336445 6.018625 6.063952 3.825162 6.959430 5.559444 3.385960 3.259184 7.378711 6.049095 6.943774 2.156396 1.085874 8.714565 5.839240 5.796348 5.090003 4.296771 4.124546 8.234824 6.011936 2.488428 0.000000 5.159538 8.360942 2.089565 2.593245 7.479420 4.844902 3.779635 4.572505 6.013436 5.191794 5.261608 7.121901 6.282216 6.291615 6.347784 6.781584 8.230492 8.341887 1.093978 5.355053 4.609992 5.223675 7.273707 5.705991 6.951853 7.050622 9.138249 9.317093 0.000000 6.022128 8.309204 2.090030 2.596376 6.578847 4.856463 3.791911 4.568495 5.647890 5.567246 4.825355 6.820622 5.555586 6.591161 5.965548 6.740631 7.703848 7.554126 1.094007 5.659412 4.639664 4.436199 7.210262 4.874845 7.442923 6.449756 8.662467 8.423503 1.793217 0.000000 5.664695 7.610539 2.017652 3.227459 7.726345 5.596894 4.241461 4.551255 6.506875 5.216894 4.824654 7.477464 6.697074 6.022580 5.679151 6.209587 8.440000 8.509568 1.090694 6.193153 5.624012 4.740282 7.658090 6.218014 6.740844 6.199712 9.284462 9.397197 1.787809 1.788171 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3294363 0.2444889 0.1828474 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 865 RedAO= T EigKep= 1.11D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 7.48D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 973 973 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06761688523 -1646.12388802004 -0.056271134815 -1646.12384183069 0.000046189346 -1646.12423761381 -0.000395783111 -1646.12427272939 -0.000035115585 -1646.12427578021 -0.000003050821 -1646.12427608480 -0.000000304589 -1646.12427610319 -0.000000018393 -1646.12427610530 -0.000000002110 -1646.12427610582 -0.000000000513 -1646.12427610604 -0.000000000228 -1646.12427610604 0.000000000005 -1646.12427611 12 1.640523996189e+03 -7.095912662826e+03 2.199199054550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 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. PT23782.400S Thu Nov 25 12:22:29 2021 GINC-DEPAZ06 PAULAPLA 25-Nov-2021 0 Single Point pyrifenox_Z CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1242761 RMSD=4.912e-09 Dipole=-0.3906694,0.1206058,0.3064097 Quadrupole=-11.3902502,8.2690621,3.1211881,-4.9839352,2.6376493,5.1041145 PG=C01 [X(C14H12Cl2N2O1)] 0 -1.0377936991 -1.3857878486 2.4460792293 0 -4.2336856711 1.1528921505 -1.1159189792 0 0.712941565 -2.9840737538 -0.8639259129 0 1.6330743765 -2.2579542327 -0.0984608167 0 3.6028062863 2.3169264319 -1.1632252453 0 2.0780126273 -0.2659128545 1.1436621687 0 1.1685827408 -1.1382749592 0.3060103007 0 -0.1853835845 -0.6201662785 -0.0423990701 0 2.3399728854 1.0659292278 0.4732363683 0 -1.2491334682 -0.646068054 0.8601871801 0 -0.4017325857 -0.0365555303 -1.294828195 0 1.5710878339 2.196791676 0.7502270057 0 3.3407350692 1.1878391758 -0.4946021557 0 -2.4957410933 -0.1118848525 0.5482544318 0 -1.6336230776 0.5085326604 -1.6370023511 0 -2.6652190367 0.4634865877 -0.705024418 0 1.8303928707 3.3793636115 0.0635855885 0 2.8515342331 3.3910180723 -0.882482281 0 1.2978661368 -4.2321559461 -1.2584701138 0 1.6028792871 -0.0973506071 2.1144322779 0 3.0122957681 -0.8037519587 1.3159188176 0 0.4141389835 -0.0028220047 -2.0067937829 0 0.7801181185 2.1507641435 1.4915567325 0 3.9594082452 0.3283044723 -0.7393093648 0 -3.307600969 -0.1472365085 1.2622192851 0 -1.7849574843 0.9618056258 -2.6080682495 0 1.2532903081 4.2765360507 0.2547447524 0 3.0781566937 4.2967572634 -1.4369196233 0 1.5558812939 -4.8344489296 -0.3824224706 0 2.1857499983 -4.0678167077 -1.8761317796 0 0.5286116003 -4.7388734095 -1.8425059159