Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization pyrifenox_Z CONF11 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-2894750/Gau-2702.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894750/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF11/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 CONF11 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 1.7297 1.7276 1.3616 1.4146 1.2686 1.3261 1.327 1.5029 1.5046 1.0906 1.0928 1.4829 1.3888 1.3915 1.3894 1.3906 1.3858 1.3836 1.0821 1.3851 1.0837 1.0862 1.3844 1.081 1.386 1.081 1.3865 1.0815 1.0843 1.0927 1.0888 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 110.004 113.2574 117.8642 110.4551 109.0488 109.6053 110.6865 109.7673 107.2137 118.0204 124.3542 117.5217 121.827 120.0848 118.0302 121.4929 121.1352 117.3202 119.5757 118.5273 121.8963 121.3985 119.4544 119.1433 119.2185 120.3188 120.4626 124.0209 116.1749 119.8039 118.3998 120.6316 120.9684 118.8932 120.2426 120.864 119.0018 119.62 121.3782 118.4776 121.1748 120.3476 123.0969 116.589 120.3139 111.9529 106.1465 111.8999 108.8123 109.1152 108.7926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -178.008 -62.4676 178.9351 60.3906 178.7386 2.5396 -0.0117 -179.8092 0.0103 179.8415 -114.9041 61.5579 6.9432 -176.5949 124.0296 -59.5085 83.3143 -93.9995 -37.562 145.1242 -155.7158 26.9704 -105.7716 77.0538 78.0121 -99.1626 3.7725 -176.5454 -178.9971 0.685 176.6466 -2.6372 -0.6339 -179.9177 -177.8843 2.2359 -0.4722 179.648 177.6674 -2.542 0.2455 -179.9639 179.4305 -0.4406 -0.2548 179.874 0.1584 -179.6926 179.4444 -0.4066 0.4765 -179.5212 -179.6439 0.3584 179.7197 -0.248 -0.4096 179.6227 -179.6725 0.2949 0.1775 -179.855 -0.2463 179.9286 179.7514 -0.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1625.0273442198 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= 1.28D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.20D-07 NBFU= 504 Berny optimization. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00452 0.00950 0.01451 0.01597 0.01682 0.01798 0.01857 0.02224 0.02238 0.02254 0.02260 0.02270 0.02276 0.02286 0.02287 0.02290 0.02293 0.02305 0.02375 0.02469 0.02575 0.02681 0.04316 0.05223 0.06646 0.09726 0.10297 0.10782 0.13130 0.14707 0.15994 0.15999 0.16000 0.16000 0.16005 0.16013 0.16060 0.16075 0.16444 0.19293 0.21461 0.22012 0.22419 0.23385 0.23887 0.24556 0.24612 0.24933 0.24981 0.25033 0.25125 0.25277 0.26508 0.28662 0.30921 0.32576 0.32854 0.33534 0.34327 0.34512 0.34556 0.34660 0.34874 0.35017 0.35316 0.35559 0.35616 0.35753 0.35833 0.35885 0.36062 0.40975 0.43399 0.43419 0.44214 0.45860 0.47522 0.47549 0.47793 0.48156 0.49088 0.49489 0.54444 0.58398 0.59398 0.82843 -4.49214472e-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 3.33084 3.32929 2.64604 2.70908 2.41478 2.53015 2.53078 2.85831 2.86107 2.06315 2.06724 2.81788 2.63691 2.64259 2.63784 2.63982 2.62942 2.62682 2.04709 2.62847 2.05078 2.05384 2.62574 2.04409 2.62835 2.04527 2.63297 2.04815 2.05206 2.06735 2.06110 2.06748 1.91122 1.96944 2.05066 1.94236 1.89656 1.89535 1.93129 1.91256 1.88442 2.05245 2.16703 2.06285 2.13245 2.09061 2.05935 2.11879 2.11283 2.05073 2.09189 2.06103 2.13022 2.11879 2.07785 2.08651 2.08022 2.09643 2.10653 2.16490 2.02918 2.08911 2.06061 2.10812 2.11445 2.07117 2.10503 2.10697 2.07237 2.08460 2.12622 2.07049 2.11493 2.09777 2.14936 2.03203 2.10179 1.93398 1.83811 1.93456 1.91694 1.92126 1.91742 3.11335 -1.06876 -3.14066 1.06975 3.13579 0.03943 -0.00049 3.14057 0.00256 -3.14014 -2.03170 1.06742 0.09912 -3.08494 2.14479 -1.03928 1.40003 -1.69649 -0.71056 2.47611 -2.78661 0.40006 -1.78551 1.39933 1.40158 -1.69677 0.05252 -3.09877 -3.13157 0.00032 3.09738 -0.03617 -0.00276 -3.13632 -3.10185 0.03705 -0.00380 3.13510 3.09938 -0.04166 0.00116 -3.13988 3.13479 -0.00527 0.00273 -3.13733 0.00204 -3.13602 3.13556 -0.00250 0.00573 -3.13671 -3.13315 0.00759 3.13825 -0.00350 -0.00487 3.13655 -3.14058 0.00118 -0.00252 3.13924 -0.00525 3.13750 3.13718 -0.00326 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00005 0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00009 -0.00006 -0.00007 -0.00006 -0.00002 0.00010 -0.00004 0.00006 -0.00001 0.00004 0.00026 0.00015 0.00024 0.00012 0.00027 0.00016 -0.00017 -0.00017 -0.00015 -0.00015 -0.00015 -0.00015 -0.00003 -0.00005 0.00009 0.00007 0.00001 -0.00002 0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00005 -0.00004 0.00006 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00009 -0.00008 -0.00008 -0.00009 -0.00029 0.00008 -0.00012 0.00003 -0.00009 0.00009 0.00028 0.00009 0.00028 0.00007 0.00026 0.00006 0.00005 0.00006 0.00005 0.00008 0.00007 -0.00005 -0.00004 -0.00025 -0.00025 -0.00005 0.00001 -0.00006 0.00001 0.00002 -0.00000 0.00002 0.00000 0.00005 0.00004 0.00006 0.00005 -0.00012 0.00010 -0.00013 0.00009 0.00003 0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00000 0.00001 0.00004 0.00001 0.00005 0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00009 0.00004 -0.00006 0.00007 0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00005 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00005 -0.00015 -0.00015 -0.00014 -0.00012 -0.00020 0.00005 -0.00007 0.00002 -0.00006 0.00035 0.00043 0.00032 0.00040 0.00034 0.00042 -0.00011 -0.00012 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00010 -0.00016 -0.00018 -0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00006 0.00006 -0.00007 0.00005 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00003 0.00001 0.00004 0.00002 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00005 0.00003 -0.00003 0.00004 3.33086 3.32930 2.64602 2.70912 2.41476 2.53013 2.53076 2.85831 2.86109 2.06314 2.06723 2.81786 2.63689 2.64260 2.63784 2.63981 2.62942 2.62683 2.04709 2.62846 2.05078 2.05385 2.62574 2.04408 2.62834 2.04527 2.63296 2.04815 2.05206 2.06733 2.06110 2.06746 1.91122 1.96946 2.05067 1.94233 1.89657 1.89539 1.93127 1.91256 1.88441 2.05246 2.16703 2.06284 2.13247 2.09061 2.05933 2.11879 2.11283 2.05073 2.09187 2.06103 2.13025 2.11879 2.07786 2.08651 2.08022 2.09643 2.10653 2.16489 2.02917 2.08912 2.06057 2.10814 2.11447 2.07117 2.10503 2.10698 2.07236 2.08458 2.12624 2.07049 2.11493 2.09777 2.14935 2.03204 2.10179 1.93396 1.83811 1.93455 1.91695 1.92129 1.91742 3.11330 -1.06891 -3.14081 1.06960 3.13567 0.03923 -0.00044 3.14050 0.00258 -3.14020 -2.03135 1.06785 0.09945 -3.08454 2.14513 -1.03886 1.39991 -1.69660 -0.71066 2.47601 -2.78669 0.39998 -1.78558 1.39923 1.40142 -1.69695 0.05248 -3.09878 -3.13159 0.00033 3.09741 -0.03616 -0.00276 -3.13632 -3.10183 0.03706 -0.00377 3.13512 3.09931 -0.04161 0.00109 -3.13982 3.13480 -0.00525 0.00271 -3.13734 0.00203 -3.13602 3.13556 -0.00249 0.00575 -3.13670 -3.13312 0.00761 3.13826 -0.00349 -0.00488 3.13656 -3.14057 0.00118 -0.00253 3.13923 -0.00530 3.13753 3.13715 -0.00321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001382 0.000423 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.450449e-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 1.7618 1.4002 1.4336 1.2778 1.3389 1.3392 1.5126 1.514 1.0918 1.0939 1.4912 1.3954 1.3984 1.3959 1.3969 1.3914 1.3901 1.0833 1.3909 1.0852 1.0868 1.3895 1.0817 1.3909 1.0823 1.3933 1.0838 1.0859 1.094 1.0907 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.5049 112.8404 117.4941 111.2892 108.6651 108.5954 110.6545 109.5818 107.9691 117.5969 124.1616 118.1927 122.1807 119.7829 117.9919 121.3975 121.0561 117.4984 119.8565 118.0886 122.0527 121.398 119.0522 119.5483 119.1877 120.1166 120.6955 124.0394 116.2632 119.6974 118.0641 120.7865 121.1493 118.6694 120.6096 120.7206 118.7379 119.4386 121.8236 118.6302 121.1763 120.1935 123.1494 116.4269 120.4237 110.8091 105.3158 110.8424 109.8326 110.0803 109.8602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 178.3818 -61.2353 -179.9466 61.2919 179.6673 2.2594 -0.0279 179.9413 0.1467 -179.9169 -116.4079 61.1586 5.6794 -176.7541 122.8873 -59.5461 80.2155 -97.2015 -40.7123 141.8707 -159.6613 22.9217 -102.3021 80.1757 80.3044 -97.2179 3.0094 -177.5462 -179.426 0.0184 177.4668 -2.0726 -0.1583 -179.6977 -177.7229 2.1226 -0.2174 179.6281 177.5811 -2.3871 0.0666 -179.9016 179.6104 -0.3021 0.1566 -179.7559 0.117 -179.6806 179.6542 -0.1434 0.3281 -179.7203 -179.5165 0.4351 179.8086 -0.2008 -0.2793 179.7113 -179.9417 0.0677 -0.1444 179.865 -0.3005 179.7655 179.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0335415852 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 5.360386 0.000000 4.064398 6.439741 0.000000 3.761821 6.816612 1.361552 0.000000 5.941553 6.402106 6.398025 5.556493 0.000000 3.488574 6.769804 3.599250 2.378905 3.763894 0.000000 3.035775 5.987219 2.197066 1.268562 4.502568 1.502880 0.000000 2.700407 4.505926 2.643683 2.435401 4.385536 2.552862 1.482863 0.000000 4.572345 6.699318 4.469609 3.385238 2.399185 1.504606 2.470421 3.052234 0.000000 1.729746 3.969079 3.514916 3.428178 5.024952 3.313893 2.509930 1.388804 3.968066 0.000000 3.982008 3.977448 3.149894 3.220220 4.200402 3.464385 2.490754 1.391503 3.414694 2.383566 0.000000 5.816207 7.564272 4.832851 3.793839 2.773594 2.525575 3.254481 3.972957 1.389431 5.105419 4.015628 0.000000 4.716203 6.086734 5.390741 4.467537 1.326147 2.522177 3.345089 3.361567 1.390618 3.968772 3.540168 2.374431 0.000000 2.683693 2.687021 4.547983 4.683750 5.450886 4.558161 3.789304 2.425538 4.942321 1.385837 2.775494 6.049311 4.626893 0.000000 4.495012 2.696747 4.263069 4.526690 4.687871 4.665874 3.771128 2.420066 4.499944 2.765386 1.383599 5.145968 4.256300 2.415675 0.000000 3.966427 1.727595 4.839380 5.109929 5.280969 5.096863 4.259960 2.778358 5.144970 2.379478 2.385052 6.045626 4.734371 1.384351 1.385995 0.000000 6.881683 7.829719 5.963730 5.058504 2.385946 3.786608 4.460675 4.891490 2.393280 5.989791 4.617614 1.385079 2.703937 6.722663 5.514280 6.495804 0.000000 6.885649 7.260532 6.625552 5.780262 1.326975 4.227608 4.932777 5.022377 2.724466 5.909555 4.664796 2.381670 2.272548 6.417936 5.274532 6.116327 1.386540 0.000000 5.244441 7.689999 1.414624 2.274369 7.577375 4.651172 3.424536 4.054927 5.539809 4.888884 4.455835 5.670933 6.604345 5.896324 5.533057 6.157988 6.808092 7.649533 0.000000 4.152878 7.813980 3.814425 2.459828 4.499657 1.090589 2.125535 3.459864 2.147683 4.236760 4.363757 2.714789 3.355105 5.545293 5.640226 6.120225 4.066880 4.756301 4.586143 0.000000 2.899574 6.673217 4.229690 3.111766 3.964823 1.092841 2.134276 2.818194 2.137836 3.106604 3.917069 3.382734 2.649029 4.309833 4.930063 5.073056 4.512292 4.696893 5.344016 1.757585 0.000000 4.841586 4.828105 3.155870 3.176025 4.130919 3.574698 2.689105 2.141973 3.294722 3.367174 1.082095 3.509425 3.636179 3.857558 2.131554 3.364085 4.020285 4.279114 4.277456 4.323166 4.275411 0.000000 6.120786 8.229601 4.546313 3.484575 3.857320 2.744925 3.316571 4.315279 2.150643 5.529663 4.438706 1.083736 3.367881 6.593252 5.692566 6.641299 2.148239 3.372281 5.144845 2.557794 3.739028 3.824100 0.000000 4.062924 5.604076 5.559144 4.703454 2.051646 2.730824 3.469309 3.242815 2.148283 3.456992 3.637931 3.366711 1.086183 4.010075 4.165775 4.317532 3.789682 3.239826 6.860400 3.672421 2.438309 4.034136 4.279585 0.000000 2.824943 2.838949 5.386306 5.530165 6.213509 5.324507 4.656821 3.402999 5.793841 2.148439 3.856508 6.981187 5.389556 1.081023 3.397156 2.150617 7.659990 7.276872 6.685721 6.281581 4.897971 4.938579 7.542516 4.622934 0.000000 5.576051 2.852751 4.957950 5.294935 4.983823 5.488325 4.631942 3.397056 5.113039 3.846427 2.142359 5.546753 4.814866 3.396234 1.081047 2.151031 5.691359 5.401564 6.112534 6.430936 5.845921 2.455092 6.102084 4.859642 4.292344 0.000000 7.860501 8.663625 6.534536 5.686054 3.353294 4.675138 5.269207 5.769172 3.384049 6.944388 5.392032 2.153818 3.784685 7.676402 6.283403 7.365962 1.081501 2.146488 7.217509 4.801068 5.477797 4.645504 2.494369 4.869967 8.645172 6.338633 0.000000 7.869253 7.727439 7.591330 6.808120 2.055340 5.310949 5.976876 5.968981 3.808372 6.822534 5.465711 3.371582 3.240844 7.196746 5.905013 6.761458 2.148417 1.084252 8.595191 5.827508 5.751485 5.043311 4.280562 4.102042 8.033440 5.868285 2.480226 0.000000 5.245224 8.368009 2.085869 2.589256 8.128089 4.847617 3.781304 4.585280 5.940051 5.249164 5.232072 6.152893 7.056671 6.350551 6.331973 6.811321 7.390604 8.257249 1.092684 4.615716 5.423300 5.157162 5.570052 7.243103 7.034934 7.008432 7.827861 9.250018 0.000000 5.709550 7.597803 2.010795 3.189454 8.264162 5.548217 4.200401 4.522017 6.377697 5.240420 4.749334 6.524574 7.339166 6.055334 5.625413 6.210856 7.578559 8.354901 1.088795 5.593942 6.194817 4.616762 6.057238 7.549517 6.803325 6.116179 7.971085 9.256768 1.773900 0.000000 6.027491 8.263664 2.085156 2.572440 7.516243 4.801270 3.749679 4.529124 5.493528 5.562259 4.750412 5.354375 6.652943 6.587783 5.904337 6.717225 6.418500 7.399236 1.092585 4.616710 5.649238 4.324090 4.687233 7.073082 7.459119 6.364792 6.679239 8.298929 1.780337 1.773601 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3350943 0.2504198 0.1873057 0 0 0 0 0 0 0 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 5.417483 0.000000 4.039729 6.450690 0.000000 3.769121 6.861460 1.400222 0.000000 6.077506 6.605828 6.533252 5.642678 0.000000 3.573182 6.851438 3.644490 2.389863 3.789260 0.000000 3.079473 6.037954 2.232168 1.277845 4.570020 1.512554 0.000000 2.739114 4.547769 2.659758 2.448753 4.487704 2.577305 1.491158 0.000000 4.674289 6.803344 4.547392 3.426142 2.416190 1.514013 2.498591 3.095715 0.000000 1.762606 4.005767 3.489639 3.429073 5.155595 3.367166 2.527260 1.395391 4.041013 0.000000 4.027010 4.016458 3.199618 3.253050 4.299873 3.474025 2.500122 1.398399 3.436191 2.394644 0.000000 5.900134 7.616688 4.886751 3.818503 2.793879 2.538261 3.259063 3.977343 1.395886 5.142047 3.985504 0.000000 4.845644 6.275599 5.508289 4.537799 1.338896 2.534915 3.404539 3.461361 1.396934 4.097525 3.634414 2.387595 0.000000 2.711521 2.718184 4.518578 4.690527 5.614836 4.619237 3.811936 2.438030 5.027610 1.391429 2.790706 6.092389 4.784246 0.000000 4.540324 2.728932 4.291693 4.557246 4.822104 4.693237 3.788036 2.431705 4.542147 2.777888 1.390056 5.133029 4.381286 2.429669 0.000000 4.000036 1.761782 4.828274 5.123512 5.443130 5.140887 4.276313 2.785997 5.211553 2.384508 2.392040 6.062206 4.885263 1.389484 1.390864 0.000000 6.977151 7.899245 6.039021 5.101758 2.403235 3.804904 4.480305 4.912501 2.403513 6.041038 4.604627 1.390925 2.719317 6.783222 5.516740 6.530833 0.000000 7.005910 7.400828 6.738288 5.850832 1.339230 4.251847 4.980125 5.086995 2.739282 6.003192 4.711011 2.394402 2.289489 6.533182 5.345103 6.217873 1.393306 0.000000 5.176199 7.717922 1.433584 2.314353 7.754146 4.702836 3.469078 4.090351 5.647813 4.860435 4.551953 5.779770 6.747622 5.865537 5.606436 6.168200 6.949649 7.820829 0.000000 4.227033 7.889161 3.850888 2.458220 4.516195 1.091769 2.129970 3.478244 2.156454 4.280991 4.370862 2.741467 3.355928 5.597835 5.663067 6.157321 4.094706 4.779902 4.623678 0.000000 2.984584 6.752381 4.251851 3.106691 3.975667 1.093936 2.130678 2.829252 2.144554 3.155065 3.916424 3.403797 2.643687 4.369102 4.949491 5.112775 4.535504 4.717377 5.359783 1.767927 0.000000 4.883274 4.871380 3.240016 3.216726 4.192871 3.555822 2.687946 2.144818 3.277878 3.376637 1.083274 3.436358 3.689131 3.873970 2.142647 3.375428 3.966379 4.288749 4.430502 4.304429 4.248571 0.000000 6.178471 8.230613 4.555181 3.473516 3.879096 2.752284 3.290249 4.280229 2.155553 5.528402 4.363848 1.085227 3.380427 6.592046 5.631193 6.608706 2.157194 3.387335 5.215115 2.593579 3.762585 3.706632 0.000000 4.213290 5.856250 5.685159 4.777266 2.064387 2.739639 3.540220 3.377056 2.153371 3.632204 3.773906 3.379080 1.086847 4.227841 4.345116 4.531453 3.805832 3.259021 6.995324 3.661622 2.418445 4.121871 4.290209 0.000000 2.844664 2.863792 5.340707 5.531111 6.387437 5.395816 4.681607 3.416540 5.890231 2.155654 3.872383 7.038782 5.554245 1.081684 3.411296 2.157684 7.735436 7.405642 6.622396 6.344754 4.972936 4.955649 7.556837 4.846795 0.000000 5.622602 2.873829 5.006055 5.336963 5.110339 5.511389 4.652254 3.412242 5.146373 3.860193 2.153084 5.522416 4.929337 3.408792 1.082313 2.154977 5.679135 5.461373 6.220793 6.451044 5.860090 2.475402 6.029306 5.025471 4.304172 0.000000 7.946479 8.698679 6.594060 5.720060 3.371693 4.695011 5.279122 5.772004 3.396524 6.977193 5.353320 2.161064 3.802407 7.712830 6.253655 7.370877 1.083837 2.152892 7.354841 4.835953 5.506440 4.566301 2.505997 4.888518 8.697501 6.289883 0.000000 7.991276 7.875391 7.708879 6.882457 2.065715 5.336820 6.025985 6.035275 3.824839 6.917937 5.515076 3.385851 3.259251 7.316172 5.980065 6.869156 2.157038 1.085901 8.778467 5.853005 5.773698 5.058967 4.297764 4.123959 8.167774 5.933743 2.488282 0.000000 5.098934 8.345579 2.089568 2.594559 8.233276 4.846046 3.777338 4.567111 5.993615 5.160182 5.279222 6.230077 7.126390 6.260609 6.358369 6.769706 7.496842 8.373561 1.093992 4.611990 5.375748 5.262444 5.633568 7.292383 6.908444 7.073309 7.944960 9.378781 0.000000 5.617277 7.605862 2.017618 3.227709 8.452497 5.597254 4.241207 4.551938 6.485655 5.194235 4.850690 6.630239 7.490477 6.001247 5.700339 6.207720 7.721980 8.535032 1.090690 5.629784 6.205905 4.786894 6.119080 7.695821 6.708030 6.234587 8.108895 9.452010 1.787755 0.000000 5.982607 8.319350 2.090029 2.595532 7.722658 4.857821 3.793986 4.575547 5.619049 5.554265 4.859064 5.486384 6.818570 6.582647 5.996441 6.751104 6.591832 7.603912 1.094062 4.651320 5.673953 4.491621 4.775029 7.225944 7.424521 6.494273 6.850544 8.519263 1.793228 1.788115 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293112 0.2446219 0.1822186 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= 521 520 520 521 521 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 1607.8721878605 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 -0.0329626955 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 1608.1879779648 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 -0.0330137137 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 1608.6978562040 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 -0.0330392520 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 1609.0571509301 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 -0.0330333362 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 1609.1927938093 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 -0.0330287040 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 1609.2524650933 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 -0.0330254708 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 1609.2205288159 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 -0.0330198848 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 1609.1762755402 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 -0.0330140913 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 1609.1456721499 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 -0.0330106005 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 1609.1291503787 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 -0.0330090434 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= 1.33D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.77D-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 -1645.64154756705 -1645.82346500511 -0.181917438068 -1646.03848823211 -0.215023226993 -1646.05221970947 -0.013731477365 -1646.06045519129 -0.008235481818 -1646.06101502652 -0.000559835227 -1646.06105586042 -0.000040833906 -1646.06106034316 -0.000004482734 -1646.06106067210 -0.000000328938 -1646.06106068790 -0.000000015803 -1646.06106069120 -0.000000003298 -1646.06106069142 -0.000000000221 -1646.06106069158 -0.000000000168 -1646.06106069140 0.000000000179 -1646.06106069143 -0.000000000024 -1646.06106069 15 1.641329089319e+03 -7.126344120664e+03 2.213961149263e+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. 1.01390238e+00 9.31330817e-01 -9.41055596e-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 0.002532697 -0.005074358 -0.014286906 -0.014009593 0.006066781 0.002079915 -0.016563018 -0.006458177 0.006986696 0.017821427 0.001566230 -0.005055333 -0.006864875 0.010680937 -0.002225430 0.003705826 -0.000583499 -0.004414680 -0.001518948 0.008850435 -0.003829803 0.000873820 -0.001642282 0.001437074 0.001433986 -0.000746368 -0.001255676 -0.001916226 0.002810517 0.005509099 0.002433348 0.000304967 0.004584535 0.003360602 -0.003860854 0.001445266 -0.003994049 -0.003781176 -0.008136548 -0.003388643 0.000213699 -0.003697229 -0.000340629 0.001033686 0.004821973 0.007156276 -0.003020806 -0.001030215 0.002870557 -0.000590481 0.003485893 0.004216265 0.004384747 0.007892064 0.002507811 -0.012769663 0.004884907 0.000761506 -0.000782115 0.000590337 -0.001186318 0.000207351 -0.000170361 0.001156233 -0.000364658 0.000226242 0.000365174 -0.001177356 -0.000098253 -0.000475028 -0.000633706 -0.000690932 -0.000488075 -0.000027682 -0.000523921 -0.000735525 0.000643425 0.000699116 0.000989058 0.000128451 0.001305242 0.000073388 0.001190033 0.000952218 0.000270557 0.000882272 -0.002646263 -0.002095319 0.000184186 0.000338528 0.001047715 0.002365465 0.000822446 0.017821427 0.004797833 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.06426148027 -1646.06426420230 -0.000002722032 -1646.06426413926 0.000000063043 -1646.06426426284 -0.000000123578 -1646.06426426510 -0.000000002257 -1646.06426426570 -0.000000000602 -1646.06426426587 -0.000000000171 -1646.06426426581 0.000000000055 -1646.06426426578 0.000000000029 -1646.06426427 9 1.640791234294e+03 -7.094137517669e+03 2.198186701626e+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) PT61556.300S Thu Nov 25 07:20:33 2021 9.84076682e-01 9.61146533e-01 -9.80516599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0642643 6.372E-9 7.486E-6 0.7983399,-6.4594891,5.6611492,-0.6066283,5.3260213,0.0344208 C01 [X(C14H12Cl2N2O1)] 1.0936943 -0.8940419 0.9263608 0.000009342 0.000002100 -0.000001076 0.000000000 -0.000002201 -0.000011728 -0.000007271 -0.000003066 0.000003157 0.000002085 0.000021552 -0.000013015 0.000008756 -0.000017151 0.000011215 -0.000001752 -0.000000780 -0.000000228 0.000005109 -0.000016212 0.000022553 0.000005112 -0.000005031 -0.000026056 -0.000000048 0.000000363 0.000006944 0.000008820 -0.000002088 0.000004587 0.000000449 0.000000024 0.000002268 -0.000003278 0.000002040 0.000005227 0.000009075 0.000016475 0.000005131 -0.000008111 0.000002848 -0.000016254 -0.000009397 -0.000000248 -0.000006942 0.000004999 -0.000002822 -0.000006086 -0.000002413 0.000000362 0.000007068 -0.000020014 0.000003650 -0.000002957 0.000005784 -0.000002978 0.000000960 0.000003402 0.000002369 0.000002481 0.000008604 0.000002351 0.000002784 -0.000004907 -0.000000297 -0.000000710 -0.000002281 0.000001075 0.000008109 -0.000000348 -0.000000489 0.000002063 0.000007387 -0.000000699 -0.000006846 -0.000003848 -0.000002087 -0.000007587 -0.000006632 0.000000196 0.000008345 -0.000003051 0.000001227 0.000006870 -0.000000712 0.000001338 0.000001035 -0.000000184 -0.000001605 -0.000001478 -0.000004678 -0.000000216 0.000000168 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-CIBELES2-315 PAULAPLA Optimization pyrifenox_Z CONF11 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 CONF11 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/CONF11/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 1.7618 1.4002 1.4336 1.2778 1.3389 1.3392 1.5126 1.514 1.0918 1.0939 1.4912 1.3954 1.3984 1.3959 1.3969 1.3914 1.3901 1.0833 1.3909 1.0852 1.0868 1.3895 1.0817 1.3909 1.0823 1.3933 1.0838 1.0859 1.094 1.0907 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.5049 112.8404 117.4941 111.2892 108.6651 108.5954 110.6545 109.5818 107.9691 117.5969 124.1616 118.1927 122.1807 119.7829 117.9919 121.3975 121.0561 117.4984 119.8565 118.0886 122.0527 121.398 119.0522 119.5483 119.1877 120.1166 120.6955 124.0394 116.2632 119.6974 118.0641 120.7865 121.1493 118.6694 120.6096 120.7206 118.7379 119.4386 121.8236 118.6302 121.1763 120.1935 123.1494 116.4269 120.4237 110.8091 105.3158 110.8424 109.8326 110.0803 109.8602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 178.3818 -61.2353 -179.9466 61.2919 179.6673 2.2594 -0.0279 179.9413 0.1467 -179.9169 -116.4079 61.1586 5.6794 -176.7541 122.8873 -59.5461 80.2155 -97.2015 -40.7123 141.8707 -159.6613 22.9217 -102.3021 80.1757 80.3044 -97.2179 3.0094 -177.5462 -179.426 0.0184 177.4668 -2.0726 -0.1583 -179.6977 -177.7229 2.1226 -0.2174 179.6281 177.5811 -2.3871 0.0666 -179.9016 179.6104 -0.3021 0.1566 -179.7559 0.117 -179.6806 179.6542 -0.1434 0.3281 -179.7203 -179.5165 0.4351 179.8086 -0.2008 -0.2793 179.7113 -179.9417 0.0677 -0.1444 179.865 -0.3005 179.7655 179.7474 -0.1865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00141 0.00259 0.00441 0.01367 0.01438 0.01505 0.01663 0.01675 0.01731 0.01867 0.02009 0.02192 0.02384 0.02439 0.02482 0.02734 0.02781 0.02954 0.02977 0.03079 0.03489 0.03829 0.04559 0.05108 0.05831 0.08203 0.08346 0.08420 0.10832 0.11308 0.11714 0.11887 0.11985 0.12307 0.12887 0.12980 0.13297 0.15252 0.15420 0.16493 0.17385 0.17724 0.17917 0.18400 0.18479 0.18649 0.19103 0.19595 0.19660 0.20729 0.21607 0.22532 0.22659 0.24804 0.25269 0.27607 0.28400 0.29518 0.30838 0.31493 0.32139 0.33031 0.33567 0.33910 0.34192 0.34233 0.34938 0.35157 0.35548 0.35844 0.35968 0.36272 0.36362 0.36476 0.41563 0.41639 0.42983 0.43078 0.46258 0.46374 0.46511 0.46897 0.49217 0.50590 0.53790 0.71491 Angle between quadratic step and forces= 77.73 degrees. 1 2 0.00092042 0.00000026 0.00000012 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 3.33084 3.32929 2.64604 2.70908 2.41478 2.53015 2.53078 2.85831 2.86107 2.06315 2.06724 2.81788 2.63691 2.64259 2.63784 2.63982 2.62942 2.62682 2.04709 2.62847 2.05078 2.05384 2.62574 2.04409 2.62835 2.04527 2.63297 2.04815 2.05206 2.06735 2.06110 2.06748 1.91122 1.96944 2.05066 1.94236 1.89656 1.89535 1.93129 1.91256 1.88442 2.05245 2.16703 2.06285 2.13245 2.09061 2.05935 2.11879 2.11283 2.05073 2.09189 2.06103 2.13022 2.11879 2.07785 2.08651 2.08022 2.09643 2.10653 2.16490 2.02918 2.08911 2.06061 2.10812 2.11445 2.07117 2.10503 2.10697 2.07237 2.08460 2.12622 2.07049 2.11493 2.09777 2.14936 2.03203 2.10179 1.93398 1.83811 1.93456 1.91694 1.92126 1.91742 3.11335 -1.06876 -3.14066 1.06975 3.13579 0.03943 -0.00049 3.14057 0.00256 -3.14014 -2.03170 1.06742 0.09912 -3.08494 2.14479 -1.03928 1.40003 -1.69649 -0.71056 2.47611 -2.78661 0.40006 -1.78551 1.39933 1.40158 -1.69677 0.05252 -3.09877 -3.13157 0.00032 3.09738 -0.03617 -0.00276 -3.13632 -3.10185 0.03705 -0.00380 3.13510 3.09938 -0.04166 0.00116 -3.13988 3.13479 -0.00527 0.00273 -3.13733 0.00204 -3.13602 3.13556 -0.00250 0.00573 -3.13671 -3.13315 0.00759 3.13825 -0.00350 -0.00487 3.13655 -3.14058 0.00118 -0.00252 3.13924 -0.00525 3.13750 3.13718 -0.00326 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 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0.00005 0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00006 0.00002 0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00019 -0.00041 -0.00040 -0.00039 -0.00018 -0.00021 0.00005 -0.00005 0.00001 -0.00005 0.00082 0.00085 0.00078 0.00080 0.00081 0.00084 -0.00015 -0.00018 -0.00013 -0.00015 -0.00010 -0.00013 0.00013 0.00008 0.00010 0.00005 -0.00006 -0.00005 -0.00001 0.00000 0.00006 0.00004 0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00004 0.00006 -0.00007 0.00004 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 0.00003 -0.00000 0.00000 0.00005 0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00006 0.00002 0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00019 -0.00041 -0.00040 -0.00039 -0.00018 -0.00021 0.00005 -0.00005 0.00001 -0.00005 0.00082 0.00085 0.00078 0.00080 0.00081 0.00084 -0.00015 -0.00018 -0.00013 -0.00015 -0.00010 -0.00013 0.00013 0.00008 0.00010 0.00005 -0.00006 -0.00005 -0.00001 0.00000 0.00006 0.00004 0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00004 0.00006 -0.00007 0.00004 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 0.00003 3.33084 3.32929 2.64608 2.70909 2.41474 2.53012 2.53074 2.85832 2.86109 2.06315 2.06723 2.81786 2.63689 2.64261 2.63785 2.63982 2.62943 2.62683 2.04709 2.62846 2.05078 2.05385 2.62574 2.04407 2.62835 2.04527 2.63298 2.04815 2.05206 2.06734 2.06111 2.06746 1.91121 1.96944 2.05069 1.94231 1.89659 1.89541 1.93127 1.91257 1.88440 2.05246 2.16705 2.06282 2.13246 2.09061 2.05934 2.11878 2.11284 2.05072 2.09187 2.06103 2.13025 2.11879 2.07787 2.08651 2.08022 2.09643 2.10652 2.16489 2.02919 2.08911 2.06058 2.10813 2.11447 2.07118 2.10503 2.10698 2.07236 2.08459 2.12624 2.07048 2.11492 2.09778 2.14935 2.03206 2.10178 1.93398 1.83811 1.93457 1.91693 1.92129 1.91741 3.11316 -1.06917 -3.14107 1.06936 3.13560 0.03922 -0.00044 3.14052 0.00257 -3.14019 -2.03088 1.06827 0.09990 -3.08414 2.14560 -1.03844 1.39987 -1.69666 -0.71069 2.47596 -2.78672 0.39993 -1.78538 1.39941 1.40167 -1.69673 0.05246 -3.09881 -3.13159 0.00033 3.09744 -0.03614 -0.00275 -3.13633 -3.10185 0.03704 -0.00377 3.13512 3.09933 -0.04161 0.00110 -3.13984 3.13479 -0.00525 0.00271 -3.13733 0.00203 -3.13602 3.13557 -0.00248 0.00575 -3.13670 -3.13312 0.00761 3.13827 -0.00349 -0.00488 3.13655 -3.14058 0.00118 -0.00253 3.13922 -0.00529 3.13751 3.13715 -0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.002523 0.000920 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.945874e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1609.1291503787 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 -0.0330090434 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.417483 0.000000 4.039729 6.450690 0.000000 3.769121 6.861460 1.400222 0.000000 6.077506 6.605828 6.533252 5.642678 0.000000 3.573182 6.851438 3.644490 2.389863 3.789260 0.000000 3.079473 6.037954 2.232168 1.277845 4.570020 1.512554 0.000000 2.739114 4.547769 2.659758 2.448753 4.487704 2.577305 1.491158 0.000000 4.674289 6.803344 4.547392 3.426142 2.416190 1.514013 2.498591 3.095715 0.000000 1.762606 4.005767 3.489639 3.429073 5.155595 3.367166 2.527260 1.395391 4.041013 0.000000 4.027010 4.016458 3.199618 3.253050 4.299873 3.474025 2.500122 1.398399 3.436191 2.394644 0.000000 5.900134 7.616688 4.886751 3.818503 2.793879 2.538261 3.259063 3.977343 1.395886 5.142047 3.985504 0.000000 4.845644 6.275599 5.508289 4.537799 1.338896 2.534915 3.404539 3.461361 1.396934 4.097525 3.634414 2.387595 0.000000 2.711521 2.718184 4.518578 4.690527 5.614836 4.619237 3.811936 2.438030 5.027610 1.391429 2.790706 6.092389 4.784246 0.000000 4.540324 2.728932 4.291693 4.557246 4.822104 4.693237 3.788036 2.431705 4.542147 2.777888 1.390056 5.133029 4.381286 2.429669 0.000000 4.000036 1.761782 4.828274 5.123512 5.443130 5.140887 4.276313 2.785997 5.211553 2.384508 2.392040 6.062206 4.885263 1.389484 1.390864 0.000000 6.977151 7.899245 6.039021 5.101758 2.403235 3.804904 4.480305 4.912501 2.403513 6.041038 4.604627 1.390925 2.719317 6.783222 5.516740 6.530833 0.000000 7.005910 7.400828 6.738288 5.850832 1.339230 4.251847 4.980125 5.086995 2.739282 6.003192 4.711011 2.394402 2.289489 6.533182 5.345103 6.217873 1.393306 0.000000 5.176199 7.717922 1.433584 2.314353 7.754146 4.702836 3.469078 4.090351 5.647813 4.860435 4.551953 5.779770 6.747622 5.865537 5.606436 6.168200 6.949649 7.820829 0.000000 4.227033 7.889161 3.850888 2.458220 4.516195 1.091769 2.129970 3.478244 2.156454 4.280991 4.370862 2.741467 3.355928 5.597835 5.663067 6.157321 4.094706 4.779902 4.623678 0.000000 2.984584 6.752381 4.251851 3.106691 3.975667 1.093936 2.130678 2.829252 2.144554 3.155065 3.916424 3.403797 2.643687 4.369102 4.949491 5.112775 4.535504 4.717377 5.359783 1.767927 0.000000 4.883274 4.871380 3.240016 3.216726 4.192871 3.555822 2.687946 2.144818 3.277878 3.376637 1.083274 3.436358 3.689131 3.873970 2.142647 3.375428 3.966379 4.288749 4.430502 4.304429 4.248571 0.000000 6.178471 8.230613 4.555181 3.473516 3.879096 2.752284 3.290249 4.280229 2.155553 5.528402 4.363848 1.085227 3.380427 6.592046 5.631193 6.608706 2.157194 3.387335 5.215115 2.593579 3.762585 3.706632 0.000000 4.213290 5.856250 5.685159 4.777266 2.064387 2.739639 3.540220 3.377056 2.153371 3.632204 3.773906 3.379080 1.086847 4.227841 4.345116 4.531453 3.805832 3.259021 6.995324 3.661622 2.418445 4.121871 4.290209 0.000000 2.844664 2.863792 5.340707 5.531111 6.387437 5.395816 4.681607 3.416540 5.890231 2.155654 3.872383 7.038782 5.554245 1.081684 3.411296 2.157684 7.735436 7.405642 6.622396 6.344754 4.972936 4.955649 7.556837 4.846795 0.000000 5.622602 2.873829 5.006055 5.336963 5.110339 5.511389 4.652254 3.412242 5.146373 3.860193 2.153084 5.522416 4.929337 3.408792 1.082313 2.154977 5.679135 5.461373 6.220793 6.451044 5.860090 2.475402 6.029306 5.025471 4.304172 0.000000 7.946479 8.698679 6.594060 5.720060 3.371693 4.695011 5.279122 5.772004 3.396524 6.977193 5.353320 2.161064 3.802407 7.712830 6.253655 7.370877 1.083837 2.152892 7.354841 4.835953 5.506440 4.566301 2.505997 4.888518 8.697501 6.289883 0.000000 7.991276 7.875391 7.708879 6.882457 2.065715 5.336820 6.025985 6.035275 3.824839 6.917937 5.515076 3.385851 3.259251 7.316172 5.980065 6.869156 2.157038 1.085901 8.778467 5.853005 5.773698 5.058967 4.297764 4.123959 8.167774 5.933743 2.488282 0.000000 5.098934 8.345579 2.089568 2.594559 8.233276 4.846046 3.777338 4.567111 5.993615 5.160182 5.279222 6.230077 7.126390 6.260609 6.358369 6.769706 7.496842 8.373561 1.093992 4.611990 5.375748 5.262444 5.633568 7.292383 6.908444 7.073309 7.944960 9.378781 0.000000 5.617277 7.605862 2.017618 3.227709 8.452497 5.597254 4.241207 4.551938 6.485655 5.194235 4.850690 6.630239 7.490477 6.001247 5.700339 6.207720 7.721980 8.535032 1.090690 5.629784 6.205905 4.786894 6.119080 7.695821 6.708030 6.234587 8.108895 9.452010 1.787755 0.000000 5.982607 8.319350 2.090029 2.595532 7.722658 4.857821 3.793986 4.575547 5.619049 5.554265 4.859064 5.486384 6.818570 6.582647 5.996441 6.751104 6.591832 7.603912 1.094062 4.651320 5.673953 4.491621 4.775029 7.225944 7.424521 6.494273 6.850544 8.519263 1.793228 1.788115 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293112 0.2446219 0.1822186 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= 1.33D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.77D-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 -1646.06426426587 -1646.06426427 1 1.640791235116e+03 -7.094137516499e+03 2.198186699634e+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 4.49D+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= 4.26D+01 7.45D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.62D-01 4.59D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.50D-03 2.80D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 4.16D-06 1.87D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 8.44D-09 8.52D-06. 46 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.34D-11 3.06D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 1.97D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 603 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.135 22.831 306.652 -29.379 15.679 254.261 302.577 30.624 341.369 -40.430 21.716 303.119 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54888.300S Thu Nov 25 07:58:59 2021 9.84077192e-01 9.61146724e-01 -9.80516934e-01 2.74134824e+02 2.28308709e+01 3.06652118e+02 -2.93791743e+01 1.56794346e+01 2.54260995e+02 -10.7247 -8.4578 0.0022 0.0027 0.0033 5.8267 12.2243 21.1870 26.8858 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 10.1003 21.0219 26.8033 35.8096 59.7627 85.0920 122.6900 131.6211 164.2300 171.1515 179.1970 203.8715 243.8526 301.2287 325.7273 340.0342 375.2792 393.7670 404.9011 408.6795 447.9239 457.6832 477.6844 560.5897 582.1731 618.1829 631.3176 643.9191 694.6936 702.6559 728.8991 758.3108 809.1845 818.6990 833.7110 856.5958 879.6480 904.7996 951.0390 960.2966 976.5349 979.4181 1011.3664 1027.1746 1043.4685 1063.4140 1065.9190 1107.8330 1132.3891 1138.3237 1168.1036 1173.0222 1188.6813 1211.5128 1217.0958 1241.4237 1274.7305 1289.7841 1300.3701 1307.5174 1328.2968 1372.4003 1405.4884 1454.6894 1463.3299 1468.7465 1468.9860 1491.7275 1496.8534 1507.3001 1589.5519 1614.3669 1620.8474 1627.9303 1692.6135 3020.2421 3049.3772 3091.6816 3103.2855 3132.3853 3150.0858 3159.7586 3170.2260 3192.1328 3192.2551 3210.5899 3211.5488 7.7215 5.5778 6.0745 4.9157 5.3521 2.7547 5.8090 5.9987 3.9844 6.4593 1.4345 12.2893 4.3299 5.4507 4.9444 5.4380 3.1509 5.1344 8.7170 3.3600 3.3727 4.3333 4.6284 5.1212 5.9179 4.3121 5.5235 6.7084 6.5185 5.0902 2.0666 3.2229 3.5284 3.6425 1.5826 2.6952 1.4473 3.8355 1.3974 2.2008 1.4252 1.4139 1.3961 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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/CONF11/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 CONF11 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 1609.1291503787 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 -0.0330090434 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.417483 0.000000 4.039729 6.450690 0.000000 3.769121 6.861460 1.400222 0.000000 6.077506 6.605828 6.533252 5.642678 0.000000 3.573182 6.851438 3.644490 2.389863 3.789260 0.000000 3.079473 6.037954 2.232168 1.277845 4.570020 1.512554 0.000000 2.739114 4.547769 2.659758 2.448753 4.487704 2.577305 1.491158 0.000000 4.674289 6.803344 4.547392 3.426142 2.416190 1.514013 2.498591 3.095715 0.000000 1.762606 4.005767 3.489639 3.429073 5.155595 3.367166 2.527260 1.395391 4.041013 0.000000 4.027010 4.016458 3.199618 3.253050 4.299873 3.474025 2.500122 1.398399 3.436191 2.394644 0.000000 5.900134 7.616688 4.886751 3.818503 2.793879 2.538261 3.259063 3.977343 1.395886 5.142047 3.985504 0.000000 4.845644 6.275599 5.508289 4.537799 1.338896 2.534915 3.404539 3.461361 1.396934 4.097525 3.634414 2.387595 0.000000 2.711521 2.718184 4.518578 4.690527 5.614836 4.619237 3.811936 2.438030 5.027610 1.391429 2.790706 6.092389 4.784246 0.000000 4.540324 2.728932 4.291693 4.557246 4.822104 4.693237 3.788036 2.431705 4.542147 2.777888 1.390056 5.133029 4.381286 2.429669 0.000000 4.000036 1.761782 4.828274 5.123512 5.443130 5.140887 4.276313 2.785997 5.211553 2.384508 2.392040 6.062206 4.885263 1.389484 1.390864 0.000000 6.977151 7.899245 6.039021 5.101758 2.403235 3.804904 4.480305 4.912501 2.403513 6.041038 4.604627 1.390925 2.719317 6.783222 5.516740 6.530833 0.000000 7.005910 7.400828 6.738288 5.850832 1.339230 4.251847 4.980125 5.086995 2.739282 6.003192 4.711011 2.394402 2.289489 6.533182 5.345103 6.217873 1.393306 0.000000 5.176199 7.717922 1.433584 2.314353 7.754146 4.702836 3.469078 4.090351 5.647813 4.860435 4.551953 5.779770 6.747622 5.865537 5.606436 6.168200 6.949649 7.820829 0.000000 4.227033 7.889161 3.850888 2.458220 4.516195 1.091769 2.129970 3.478244 2.156454 4.280991 4.370862 2.741467 3.355928 5.597835 5.663067 6.157321 4.094706 4.779902 4.623678 0.000000 2.984584 6.752381 4.251851 3.106691 3.975667 1.093936 2.130678 2.829252 2.144554 3.155065 3.916424 3.403797 2.643687 4.369102 4.949491 5.112775 4.535504 4.717377 5.359783 1.767927 0.000000 4.883274 4.871380 3.240016 3.216726 4.192871 3.555822 2.687946 2.144818 3.277878 3.376637 1.083274 3.436358 3.689131 3.873970 2.142647 3.375428 3.966379 4.288749 4.430502 4.304429 4.248571 0.000000 6.178471 8.230613 4.555181 3.473516 3.879096 2.752284 3.290249 4.280229 2.155553 5.528402 4.363848 1.085227 3.380427 6.592046 5.631193 6.608706 2.157194 3.387335 5.215115 2.593579 3.762585 3.706632 0.000000 4.213290 5.856250 5.685159 4.777266 2.064387 2.739639 3.540220 3.377056 2.153371 3.632204 3.773906 3.379080 1.086847 4.227841 4.345116 4.531453 3.805832 3.259021 6.995324 3.661622 2.418445 4.121871 4.290209 0.000000 2.844664 2.863792 5.340707 5.531111 6.387437 5.395816 4.681607 3.416540 5.890231 2.155654 3.872383 7.038782 5.554245 1.081684 3.411296 2.157684 7.735436 7.405642 6.622396 6.344754 4.972936 4.955649 7.556837 4.846795 0.000000 5.622602 2.873829 5.006055 5.336963 5.110339 5.511389 4.652254 3.412242 5.146373 3.860193 2.153084 5.522416 4.929337 3.408792 1.082313 2.154977 5.679135 5.461373 6.220793 6.451044 5.860090 2.475402 6.029306 5.025471 4.304172 0.000000 7.946479 8.698679 6.594060 5.720060 3.371693 4.695011 5.279122 5.772004 3.396524 6.977193 5.353320 2.161064 3.802407 7.712830 6.253655 7.370877 1.083837 2.152892 7.354841 4.835953 5.506440 4.566301 2.505997 4.888518 8.697501 6.289883 0.000000 7.991276 7.875391 7.708879 6.882457 2.065715 5.336820 6.025985 6.035275 3.824839 6.917937 5.515076 3.385851 3.259251 7.316172 5.980065 6.869156 2.157038 1.085901 8.778467 5.853005 5.773698 5.058967 4.297764 4.123959 8.167774 5.933743 2.488282 0.000000 5.098934 8.345579 2.089568 2.594559 8.233276 4.846046 3.777338 4.567111 5.993615 5.160182 5.279222 6.230077 7.126390 6.260609 6.358369 6.769706 7.496842 8.373561 1.093992 4.611990 5.375748 5.262444 5.633568 7.292383 6.908444 7.073309 7.944960 9.378781 0.000000 5.617277 7.605862 2.017618 3.227709 8.452497 5.597254 4.241207 4.551938 6.485655 5.194235 4.850690 6.630239 7.490477 6.001247 5.700339 6.207720 7.721980 8.535032 1.090690 5.629784 6.205905 4.786894 6.119080 7.695821 6.708030 6.234587 8.108895 9.452010 1.787755 0.000000 5.982607 8.319350 2.090029 2.595532 7.722658 4.857821 3.793986 4.575547 5.619049 5.554265 4.859064 5.486384 6.818570 6.582647 5.996441 6.751104 6.591832 7.603912 1.094062 4.651320 5.673953 4.491621 4.775029 7.225944 7.424521 6.494273 6.850544 8.519263 1.793228 1.788115 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293112 0.2446219 0.1822186 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= 1.33D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.77D-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 -1646.06426426600 -1646.06426427 1 1.640791234290e+03 -7.094137516161e+03 2.198186700121e+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. PT712.800S Thu Nov 25 07:59:32 2021 GINC-CIBELES2-315 PAULAPLA 25-Nov-2021 0 Wavefunction pyrifenox_Z CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0642643 RMSD=8.585e-09 Dipole=1.093694,-0.8940418,0.9263605 Quadrupole=0.7983417,-6.4594893,5.6611476,-0.6066256,5.3260255,0.0344226 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.7095411476 -1.2486553362 -2.7105033764 0 -4.3766889642 1.0478196864 0.5494577402 0 0.5677907069 -3.0938837144 0.6485088211 0 1.5852914467 -2.3161520563 0.0824282661 0 1.827224988 3.3121604405 0.4039555908 0 2.1971179395 -0.2258835658 -0.9013866573 0 1.1814400945 -1.1597547026 -0.2816269944 0 -0.2084961096 -0.6574630128 -0.0833013997 0 2.4001376843 1.0090694964 -0.0493838734 0 -1.1398302893 -0.6183878503 -1.1216687317 0 -0.5952004655 -0.1580824593 1.164336346 0 3.221311902 0.9870069394 1.0791925688 0 1.7284574411 2.2001251758 -0.3351416194 0 -2.4202636954 -0.1028718329 -0.9461461677 0 -1.8656145576 0.3663477642 1.3723634835 0 -2.7616588681 0.3862852522 0.3087803201 0 3.3375283461 2.1348995946 1.8560504848 0 2.6209042509 3.2696718194 1.4818257134 0 1.0880205658 -4.384002223 0.995087584 0 3.1375627547 -0.7660536013 -1.0268478262 0 1.8415049274 0.0675130512 -1.8934319995 0 0.1159352535 -0.1754700836 1.9813222245 0 3.7583236431 0.081978472 1.3442593758 0 1.0784670652 2.2565426232 -1.2043748085 0 -3.127382748 -0.0862080561 -1.7645257823 0 -2.1497311382 0.7541844901 2.342034204 0 3.9694844024 2.1550227363 2.7363507975 0 2.6871690767 4.1804615017 2.0694073237 0 1.453380672 -4.9072437632 0.1065221717 0 0.2461477385 -4.9281365586 1.4249383347 0 1.8894185996 -4.2947546495 1.7345249001 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/CONF11/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 CONF11 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 1609.1291503787 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 -0.0330090434 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.417483 0.000000 4.039729 6.450690 0.000000 3.769121 6.861460 1.400222 0.000000 6.077506 6.605828 6.533252 5.642678 0.000000 3.573182 6.851438 3.644490 2.389863 3.789260 0.000000 3.079473 6.037954 2.232168 1.277845 4.570020 1.512554 0.000000 2.739114 4.547769 2.659758 2.448753 4.487704 2.577305 1.491158 0.000000 4.674289 6.803344 4.547392 3.426142 2.416190 1.514013 2.498591 3.095715 0.000000 1.762606 4.005767 3.489639 3.429073 5.155595 3.367166 2.527260 1.395391 4.041013 0.000000 4.027010 4.016458 3.199618 3.253050 4.299873 3.474025 2.500122 1.398399 3.436191 2.394644 0.000000 5.900134 7.616688 4.886751 3.818503 2.793879 2.538261 3.259063 3.977343 1.395886 5.142047 3.985504 0.000000 4.845644 6.275599 5.508289 4.537799 1.338896 2.534915 3.404539 3.461361 1.396934 4.097525 3.634414 2.387595 0.000000 2.711521 2.718184 4.518578 4.690527 5.614836 4.619237 3.811936 2.438030 5.027610 1.391429 2.790706 6.092389 4.784246 0.000000 4.540324 2.728932 4.291693 4.557246 4.822104 4.693237 3.788036 2.431705 4.542147 2.777888 1.390056 5.133029 4.381286 2.429669 0.000000 4.000036 1.761782 4.828274 5.123512 5.443130 5.140887 4.276313 2.785997 5.211553 2.384508 2.392040 6.062206 4.885263 1.389484 1.390864 0.000000 6.977151 7.899245 6.039021 5.101758 2.403235 3.804904 4.480305 4.912501 2.403513 6.041038 4.604627 1.390925 2.719317 6.783222 5.516740 6.530833 0.000000 7.005910 7.400828 6.738288 5.850832 1.339230 4.251847 4.980125 5.086995 2.739282 6.003192 4.711011 2.394402 2.289489 6.533182 5.345103 6.217873 1.393306 0.000000 5.176199 7.717922 1.433584 2.314353 7.754146 4.702836 3.469078 4.090351 5.647813 4.860435 4.551953 5.779770 6.747622 5.865537 5.606436 6.168200 6.949649 7.820829 0.000000 4.227033 7.889161 3.850888 2.458220 4.516195 1.091769 2.129970 3.478244 2.156454 4.280991 4.370862 2.741467 3.355928 5.597835 5.663067 6.157321 4.094706 4.779902 4.623678 0.000000 2.984584 6.752381 4.251851 3.106691 3.975667 1.093936 2.130678 2.829252 2.144554 3.155065 3.916424 3.403797 2.643687 4.369102 4.949491 5.112775 4.535504 4.717377 5.359783 1.767927 0.000000 4.883274 4.871380 3.240016 3.216726 4.192871 3.555822 2.687946 2.144818 3.277878 3.376637 1.083274 3.436358 3.689131 3.873970 2.142647 3.375428 3.966379 4.288749 4.430502 4.304429 4.248571 0.000000 6.178471 8.230613 4.555181 3.473516 3.879096 2.752284 3.290249 4.280229 2.155553 5.528402 4.363848 1.085227 3.380427 6.592046 5.631193 6.608706 2.157194 3.387335 5.215115 2.593579 3.762585 3.706632 0.000000 4.213290 5.856250 5.685159 4.777266 2.064387 2.739639 3.540220 3.377056 2.153371 3.632204 3.773906 3.379080 1.086847 4.227841 4.345116 4.531453 3.805832 3.259021 6.995324 3.661622 2.418445 4.121871 4.290209 0.000000 2.844664 2.863792 5.340707 5.531111 6.387437 5.395816 4.681607 3.416540 5.890231 2.155654 3.872383 7.038782 5.554245 1.081684 3.411296 2.157684 7.735436 7.405642 6.622396 6.344754 4.972936 4.955649 7.556837 4.846795 0.000000 5.622602 2.873829 5.006055 5.336963 5.110339 5.511389 4.652254 3.412242 5.146373 3.860193 2.153084 5.522416 4.929337 3.408792 1.082313 2.154977 5.679135 5.461373 6.220793 6.451044 5.860090 2.475402 6.029306 5.025471 4.304172 0.000000 7.946479 8.698679 6.594060 5.720060 3.371693 4.695011 5.279122 5.772004 3.396524 6.977193 5.353320 2.161064 3.802407 7.712830 6.253655 7.370877 1.083837 2.152892 7.354841 4.835953 5.506440 4.566301 2.505997 4.888518 8.697501 6.289883 0.000000 7.991276 7.875391 7.708879 6.882457 2.065715 5.336820 6.025985 6.035275 3.824839 6.917937 5.515076 3.385851 3.259251 7.316172 5.980065 6.869156 2.157038 1.085901 8.778467 5.853005 5.773698 5.058967 4.297764 4.123959 8.167774 5.933743 2.488282 0.000000 5.098934 8.345579 2.089568 2.594559 8.233276 4.846046 3.777338 4.567111 5.993615 5.160182 5.279222 6.230077 7.126390 6.260609 6.358369 6.769706 7.496842 8.373561 1.093992 4.611990 5.375748 5.262444 5.633568 7.292383 6.908444 7.073309 7.944960 9.378781 0.000000 5.617277 7.605862 2.017618 3.227709 8.452497 5.597254 4.241207 4.551938 6.485655 5.194235 4.850690 6.630239 7.490477 6.001247 5.700339 6.207720 7.721980 8.535032 1.090690 5.629784 6.205905 4.786894 6.119080 7.695821 6.708030 6.234587 8.108895 9.452010 1.787755 0.000000 5.982607 8.319350 2.090029 2.595532 7.722658 4.857821 3.793986 4.575547 5.619049 5.554265 4.859064 5.486384 6.818570 6.582647 5.996441 6.751104 6.591832 7.603912 1.094062 4.651320 5.673953 4.491621 4.775029 7.225944 7.424521 6.494273 6.850544 8.519263 1.793228 1.788115 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293112 0.2446219 0.1822186 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= 1.33D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.77D-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 -1646.06426426599 -1646.06426427 1 1.640791234290e+03 -7.094137516161e+03 2.198186700121e+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 4.8766 254.24 0.0054 0.000 73 77 0.44314 73 78 0.21911 73 79 -0.29293 74 77 -0.18083 74 79 0.10024 75 77 0.18044 76 77 -0.21747 -1645.88505123 2 Singlet-A 4.9966 248.14 0.0018 0.000 72 77 0.20784 72 78 -0.10706 72 79 0.11625 72 80 -0.12003 73 77 0.14780 74 77 0.19516 74 78 -0.14032 75 78 0.31968 75 79 0.12677 76 77 0.10264 76 78 0.31906 76 79 0.24818 76 80 -0.14119 3 Singlet-A 5.1134 242.47 0.0541 0.000 73 77 0.12756 75 77 -0.17932 75 78 0.17039 76 77 0.50865 76 78 -0.35262 4 Singlet-A 5.1803 239.34 0.0101 0.000 73 77 0.12146 73 79 0.32862 73 80 0.40620 73 82 -0.17145 74 79 -0.10479 74 80 -0.15642 75 79 0.14825 75 80 0.13623 76 79 -0.15252 76 80 -0.19220 5 Singlet-A 5.2387 236.67 0.0643 0.000 70 80 -0.10017 71 80 0.11097 74 77 0.34961 74 79 -0.14262 75 77 0.32502 75 78 0.19402 76 78 -0.32419 76 79 0.11943 76 80 0.14203 6 Singlet-A 5.2628 235.59 0.0318 0.000 75 77 0.33653 75 78 -0.25637 75 80 0.17360 76 77 0.35716 76 78 0.25834 76 80 0.18557 7 Singlet-A 5.3214 232.99 0.0119 0.000 71 80 -0.10563 72 77 0.17000 74 77 -0.25516 74 78 -0.18016 74 79 0.13805 75 77 0.22157 75 78 0.14469 75 79 0.34063 76 79 -0.20381 76 80 0.22657 8 Singlet-A 5.3647 231.11 0.0280 0.000 73 77 -0.11207 74 77 -0.19046 75 78 -0.14173 75 79 0.16687 75 80 0.21116 76 77 -0.13997 76 78 -0.14345 76 79 0.52612 9 Singlet-A 5.4443 227.73 0.0405 0.000 72 77 0.10393 72 79 0.11355 73 77 0.11919 74 77 -0.14419 74 78 0.34881 74 79 -0.21874 75 77 -0.24620 75 78 0.11285 76 80 0.36022 10 Singlet-A 5.4518 227.42 0.0036 0.000 72 77 -0.13197 73 77 0.18574 74 77 0.33198 74 78 -0.13445 74 79 0.10222 75 77 -0.24017 75 78 -0.24301 75 79 0.35777 76 80 0.15862 PT22719.900S Thu Nov 25 08:15:26 2021 GINC-CIBELES2-315 PAULAPLA 25-Nov-2021 0 Electronic spectrum pyrifenox_Z CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0642643 RMSD=7.540e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.7095411476 -1.2486553362 -2.7105033764 0 -4.3766889642 1.0478196864 0.5494577402 0 0.5677907069 -3.0938837144 0.6485088211 0 1.5852914467 -2.3161520563 0.0824282661 0 1.827224988 3.3121604405 0.4039555908 0 2.1971179395 -0.2258835658 -0.9013866573 0 1.1814400945 -1.1597547026 -0.2816269944 0 -0.2084961096 -0.6574630128 -0.0833013997 0 2.4001376843 1.0090694964 -0.0493838734 0 -1.1398302893 -0.6183878503 -1.1216687317 0 -0.5952004655 -0.1580824593 1.164336346 0 3.221311902 0.9870069394 1.0791925688 0 1.7284574411 2.2001251758 -0.3351416194 0 -2.4202636954 -0.1028718329 -0.9461461677 0 -1.8656145576 0.3663477642 1.3723634835 0 -2.7616588681 0.3862852522 0.3087803201 0 3.3375283461 2.1348995946 1.8560504848 0 2.6209042509 3.2696718194 1.4818257134 0 1.0880205658 -4.384002223 0.995087584 0 3.1375627547 -0.7660536013 -1.0268478262 0 1.8415049274 0.0675130512 -1.8934319995 0 0.1159352535 -0.1754700836 1.9813222245 0 3.7583236431 0.081978472 1.3442593758 0 1.0784670652 2.2565426232 -1.2043748085 0 -3.127382748 -0.0862080561 -1.7645257823 0 -2.1497311382 0.7541844901 2.342034204 0 3.9694844024 2.1550227363 2.7363507975 0 2.6871690767 4.1804615017 2.0694073237 0 1.453380672 -4.9072437632 0.1065221717 0 0.2461477385 -4.9281365586 1.4249383347 0 1.8894185996 -4.2947546495 1.7345249001 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/CONF11/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 CONF11 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 1609.1291503787 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 -0.0330090434 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.417483 0.000000 4.039729 6.450690 0.000000 3.769121 6.861460 1.400222 0.000000 6.077506 6.605828 6.533252 5.642678 0.000000 3.573182 6.851438 3.644490 2.389863 3.789260 0.000000 3.079473 6.037954 2.232168 1.277845 4.570020 1.512554 0.000000 2.739114 4.547769 2.659758 2.448753 4.487704 2.577305 1.491158 0.000000 4.674289 6.803344 4.547392 3.426142 2.416190 1.514013 2.498591 3.095715 0.000000 1.762606 4.005767 3.489639 3.429073 5.155595 3.367166 2.527260 1.395391 4.041013 0.000000 4.027010 4.016458 3.199618 3.253050 4.299873 3.474025 2.500122 1.398399 3.436191 2.394644 0.000000 5.900134 7.616688 4.886751 3.818503 2.793879 2.538261 3.259063 3.977343 1.395886 5.142047 3.985504 0.000000 4.845644 6.275599 5.508289 4.537799 1.338896 2.534915 3.404539 3.461361 1.396934 4.097525 3.634414 2.387595 0.000000 2.711521 2.718184 4.518578 4.690527 5.614836 4.619237 3.811936 2.438030 5.027610 1.391429 2.790706 6.092389 4.784246 0.000000 4.540324 2.728932 4.291693 4.557246 4.822104 4.693237 3.788036 2.431705 4.542147 2.777888 1.390056 5.133029 4.381286 2.429669 0.000000 4.000036 1.761782 4.828274 5.123512 5.443130 5.140887 4.276313 2.785997 5.211553 2.384508 2.392040 6.062206 4.885263 1.389484 1.390864 0.000000 6.977151 7.899245 6.039021 5.101758 2.403235 3.804904 4.480305 4.912501 2.403513 6.041038 4.604627 1.390925 2.719317 6.783222 5.516740 6.530833 0.000000 7.005910 7.400828 6.738288 5.850832 1.339230 4.251847 4.980125 5.086995 2.739282 6.003192 4.711011 2.394402 2.289489 6.533182 5.345103 6.217873 1.393306 0.000000 5.176199 7.717922 1.433584 2.314353 7.754146 4.702836 3.469078 4.090351 5.647813 4.860435 4.551953 5.779770 6.747622 5.865537 5.606436 6.168200 6.949649 7.820829 0.000000 4.227033 7.889161 3.850888 2.458220 4.516195 1.091769 2.129970 3.478244 2.156454 4.280991 4.370862 2.741467 3.355928 5.597835 5.663067 6.157321 4.094706 4.779902 4.623678 0.000000 2.984584 6.752381 4.251851 3.106691 3.975667 1.093936 2.130678 2.829252 2.144554 3.155065 3.916424 3.403797 2.643687 4.369102 4.949491 5.112775 4.535504 4.717377 5.359783 1.767927 0.000000 4.883274 4.871380 3.240016 3.216726 4.192871 3.555822 2.687946 2.144818 3.277878 3.376637 1.083274 3.436358 3.689131 3.873970 2.142647 3.375428 3.966379 4.288749 4.430502 4.304429 4.248571 0.000000 6.178471 8.230613 4.555181 3.473516 3.879096 2.752284 3.290249 4.280229 2.155553 5.528402 4.363848 1.085227 3.380427 6.592046 5.631193 6.608706 2.157194 3.387335 5.215115 2.593579 3.762585 3.706632 0.000000 4.213290 5.856250 5.685159 4.777266 2.064387 2.739639 3.540220 3.377056 2.153371 3.632204 3.773906 3.379080 1.086847 4.227841 4.345116 4.531453 3.805832 3.259021 6.995324 3.661622 2.418445 4.121871 4.290209 0.000000 2.844664 2.863792 5.340707 5.531111 6.387437 5.395816 4.681607 3.416540 5.890231 2.155654 3.872383 7.038782 5.554245 1.081684 3.411296 2.157684 7.735436 7.405642 6.622396 6.344754 4.972936 4.955649 7.556837 4.846795 0.000000 5.622602 2.873829 5.006055 5.336963 5.110339 5.511389 4.652254 3.412242 5.146373 3.860193 2.153084 5.522416 4.929337 3.408792 1.082313 2.154977 5.679135 5.461373 6.220793 6.451044 5.860090 2.475402 6.029306 5.025471 4.304172 0.000000 7.946479 8.698679 6.594060 5.720060 3.371693 4.695011 5.279122 5.772004 3.396524 6.977193 5.353320 2.161064 3.802407 7.712830 6.253655 7.370877 1.083837 2.152892 7.354841 4.835953 5.506440 4.566301 2.505997 4.888518 8.697501 6.289883 0.000000 7.991276 7.875391 7.708879 6.882457 2.065715 5.336820 6.025985 6.035275 3.824839 6.917937 5.515076 3.385851 3.259251 7.316172 5.980065 6.869156 2.157038 1.085901 8.778467 5.853005 5.773698 5.058967 4.297764 4.123959 8.167774 5.933743 2.488282 0.000000 5.098934 8.345579 2.089568 2.594559 8.233276 4.846046 3.777338 4.567111 5.993615 5.160182 5.279222 6.230077 7.126390 6.260609 6.358369 6.769706 7.496842 8.373561 1.093992 4.611990 5.375748 5.262444 5.633568 7.292383 6.908444 7.073309 7.944960 9.378781 0.000000 5.617277 7.605862 2.017618 3.227709 8.452497 5.597254 4.241207 4.551938 6.485655 5.194235 4.850690 6.630239 7.490477 6.001247 5.700339 6.207720 7.721980 8.535032 1.090690 5.629784 6.205905 4.786894 6.119080 7.695821 6.708030 6.234587 8.108895 9.452010 1.787755 0.000000 5.982607 8.319350 2.090029 2.595532 7.722658 4.857821 3.793986 4.575547 5.619049 5.554265 4.859064 5.486384 6.818570 6.582647 5.996441 6.751104 6.591832 7.603912 1.094062 4.651320 5.673953 4.491621 4.775029 7.225944 7.424521 6.494273 6.850544 8.519263 1.793228 1.788115 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293112 0.2446219 0.1822186 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= 7.10D-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= 973 968 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06775098472 -1646.12404988889 -0.056298904173 -1646.12400353047 0.000046358420 -1646.12439942918 -0.000395898709 -1646.12443461929 -0.000035190104 -1646.12443768556 -0.000003066276 -1646.12443799038 -0.000000304819 -1646.12443800931 -0.000000018931 -1646.12443801232 -0.000000003006 -1646.12443801280 -0.000000000482 -1646.12443801277 0.000000000027 -1646.12443801272 0.000000000048 -1646.12443801 12 1.640522650073e+03 -7.094229945038e+03 2.198487539469e+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. PT24115.400S Thu Nov 25 08:32:18 2021 GINC-CIBELES2-315 PAULAPLA 25-Nov-2021 0 Single Point pyrifenox_Z CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.124438 RMSD=5.333e-09 Dipole=1.0500657,-0.8673315,0.9042376 Quadrupole=0.7489534,-6.328169,5.5792156,-0.3078311,5.1354503,-0.0335411 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.7095411476 -1.2486553362 -2.7105033764 0 -4.3766889642 1.0478196864 0.5494577402 0 0.5677907069 -3.0938837144 0.6485088211 0 1.5852914467 -2.3161520563 0.0824282661 0 1.827224988 3.3121604405 0.4039555908 0 2.1971179395 -0.2258835658 -0.9013866573 0 1.1814400945 -1.1597547026 -0.2816269944 0 -0.2084961096 -0.6574630128 -0.0833013997 0 2.4001376843 1.0090694964 -0.0493838734 0 -1.1398302893 -0.6183878503 -1.1216687317 0 -0.5952004655 -0.1580824593 1.164336346 0 3.221311902 0.9870069394 1.0791925688 0 1.7284574411 2.2001251758 -0.3351416194 0 -2.4202636954 -0.1028718329 -0.9461461677 0 -1.8656145576 0.3663477642 1.3723634835 0 -2.7616588681 0.3862852522 0.3087803201 0 3.3375283461 2.1348995946 1.8560504848 0 2.6209042509 3.2696718194 1.4818257134 0 1.0880205658 -4.384002223 0.995087584 0 3.1375627547 -0.7660536013 -1.0268478262 0 1.8415049274 0.0675130512 -1.8934319995 0 0.1159352535 -0.1754700836 1.9813222245 0 3.7583236431 0.081978472 1.3442593758 0 1.0784670652 2.2565426232 -1.2043748085 0 -3.127382748 -0.0862080561 -1.7645257823 0 -2.1497311382 0.7541844901 2.342034204 0 3.9694844024 2.1550227363 2.7363507975 0 2.6871690767 4.1804615017 2.0694073237 0 1.453380672 -4.9072437632 0.1065221717 0 0.2461477385 -4.9281365586 1.4249383347 0 1.8894185996 -4.2947546495 1.7345249001