Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization pyrifenox_Z CONF1 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-2894751/Gau-6629.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894751/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF1/opt-b3 #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 CONF1 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 1.7246 1.7276 1.3624 1.4132 1.2681 1.3268 1.3265 1.5013 1.5058 1.0935 1.0901 1.4827 1.391 1.3906 1.3894 1.3902 1.3854 1.3846 1.0829 1.3843 1.0836 1.0861 1.3851 1.0813 1.3854 1.0812 1.3867 1.0815 1.0844 1.0927 1.0927 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 110.159 112.9017 117.9158 110.1024 109.3027 109.4596 109.8569 110.6467 107.4218 118.5043 124.5306 116.9571 122.1304 119.6771 118.1417 121.2353 121.3816 117.3185 119.9468 118.4457 121.5981 121.4946 119.4133 119.0915 119.2846 120.2194 120.496 123.9512 116.1025 119.9456 118.6156 120.5366 120.8478 118.7566 120.3149 120.9284 118.9898 119.6203 121.3893 118.4377 121.2093 120.3521 123.088 116.5623 120.3494 112.0459 111.9582 106.0783 109.0917 108.799 108.7396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 173.8547 61.5083 -61.4312 -179.9015 -179.5039 -0.5686 -0.1815 179.5199 -0.0896 -179.906 114.6997 -64.3162 -124.5405 56.4436 -7.1399 173.8442 -85.1235 91.8747 154.4501 -28.5517 36.0086 -146.9932 -73.2515 109.3906 105.6987 -71.6592 1.6746 -177.1958 179.0713 0.2009 177.8691 -2.3991 0.4064 -179.8618 177.6597 -2.3831 0.544 -179.4988 -177.1614 3.1481 -0.0502 -179.7407 -179.4026 0.6241 -0.5157 179.511 -0.6753 179.4599 179.5921 -0.2728 -0.7939 179.5501 179.2491 -0.4069 179.9524 0.2365 -0.0744 -179.7903 -179.3678 0.3463 0.4962 -179.7897 0.5795 -179.6108 -179.7614 0.0483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1655.4458487515 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= 1.07D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 9.32D-07 NBFU= 504 Berny optimization. local minimum Step number 9 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00511 0.00696 0.01102 0.01232 0.01582 0.01748 0.01846 0.02010 0.02243 0.02245 0.02262 0.02263 0.02278 0.02281 0.02282 0.02284 0.02287 0.02296 0.02317 0.02378 0.02417 0.02581 0.03662 0.05125 0.06328 0.06719 0.09802 0.10211 0.10787 0.13217 0.14774 0.15964 0.15998 0.16000 0.16003 0.16003 0.16012 0.16031 0.16067 0.16190 0.19169 0.21999 0.22383 0.22926 0.23188 0.23464 0.24567 0.24633 0.24943 0.24983 0.25019 0.25170 0.25944 0.27705 0.28356 0.31716 0.32901 0.32958 0.33839 0.34397 0.34463 0.34604 0.34826 0.34920 0.35074 0.35307 0.35540 0.35570 0.35662 0.35818 0.35843 0.35859 0.41357 0.43396 0.43480 0.44423 0.45626 0.46925 0.47777 0.47919 0.48152 0.48719 0.49927 0.52474 0.56610 0.59383 0.80037 -3.34365479e-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 3.32421 3.32913 2.64351 2.70743 2.41509 2.53015 2.53095 2.85792 2.86239 2.06885 2.06259 2.81743 2.64157 2.64192 2.63742 2.63990 2.62935 2.62766 2.04827 2.62789 2.05054 2.05361 2.62608 2.04392 2.62704 2.04520 2.63232 2.04808 2.05217 2.06765 2.06753 2.06110 1.91222 1.96926 2.05050 1.93792 1.89262 1.90006 1.91481 1.93055 1.88673 2.05332 2.17520 2.05466 2.14105 2.08225 2.05897 2.11808 2.11361 2.05048 2.10069 2.05629 2.12602 2.12173 2.07834 2.08310 2.08054 2.09642 2.10620 2.16490 2.02900 2.08928 2.06445 2.10652 2.11220 2.06910 2.10653 2.10755 2.07288 2.08431 2.12599 2.07053 2.11468 2.09795 2.14937 2.03186 2.10195 1.93502 1.93338 1.83869 1.92145 1.91737 1.91637 3.05774 1.04606 -1.09258 3.11936 3.12885 -0.01445 -0.00260 3.14139 -0.00322 3.13974 2.03979 -1.10021 -2.13844 1.00475 -0.08960 3.05358 -1.48889 1.60294 2.70251 -0.48884 0.62264 -2.56871 -1.29422 1.89411 1.84566 -1.24919 0.01463 -3.10593 3.11007 -0.01049 3.11401 -0.03300 0.01697 -3.13005 3.09783 -0.03704 0.00426 -3.13060 -3.09169 0.04743 0.00201 3.14112 -3.12146 0.01431 -0.00038 3.13539 -0.01232 3.13339 3.13471 -0.00276 -0.00958 3.13844 3.12525 -0.00991 -3.14036 0.00538 0.00707 -3.13037 -3.13659 0.00083 0.00088 3.13830 0.00934 -3.13367 -3.13861 0.00156 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00008 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00015 -0.00026 -0.00025 -0.00025 0.00004 0.00005 -0.00001 0.00002 0.00000 0.00001 0.00020 0.00020 0.00022 0.00021 0.00019 0.00018 0.00002 0.00003 0.00003 0.00004 0.00003 0.00004 -0.00004 -0.00000 -0.00003 0.00000 0.00004 0.00005 0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00005 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00017 -0.00014 -0.00012 -0.00013 -0.00014 -0.00018 0.00004 -0.00004 -0.00001 -0.00002 -0.00006 -0.00002 -0.00007 -0.00003 -0.00004 -0.00000 0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 0.00012 0.00009 0.00008 0.00005 0.00003 -0.00009 0.00007 -0.00005 0.00004 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00004 0.00004 -0.00005 0.00002 -0.00006 -0.00006 0.00006 0.00006 0.00004 -0.00001 0.00005 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00001 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 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00003 -0.00039 -0.00038 -0.00038 -0.00010 -0.00013 0.00003 -0.00002 -0.00000 -0.00001 0.00014 0.00017 0.00014 0.00018 0.00014 0.00017 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00009 0.00009 0.00005 0.00005 0.00008 -0.00003 0.00008 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00006 -0.00006 0.00004 0.00004 0.00003 -0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 3.32422 3.32913 2.64353 2.70742 2.41511 2.53017 2.53097 2.85792 2.86239 2.06885 2.06259 2.81744 2.64158 2.64191 2.63742 2.63989 2.62934 2.62766 2.04827 2.62789 2.05054 2.05361 2.62607 2.04393 2.62704 2.04520 2.63231 2.04808 2.05217 2.06764 2.06754 2.06110 1.91221 1.96927 2.05048 1.93794 1.89261 1.90004 1.91481 1.93055 1.88674 2.05331 2.17520 2.05467 2.14103 2.08227 2.05898 2.11807 2.11361 2.05048 2.10070 2.05630 2.12600 2.12173 2.07833 2.08310 2.08054 2.09642 2.10621 2.16491 2.02899 2.08928 2.06447 2.10652 2.11219 2.06910 2.10654 2.10753 2.07288 2.08432 2.12598 2.07054 2.11469 2.09794 2.14938 2.03185 2.10196 1.93504 1.93338 1.83870 1.92143 1.91737 1.91638 3.05776 1.04567 -1.09295 3.11897 3.12876 -0.01458 -0.00257 3.14137 -0.00322 3.13973 2.03993 -1.10004 -2.13829 1.00492 -0.08946 3.05376 -1.48884 1.60299 2.70256 -0.48879 0.62268 -2.56867 -1.29414 1.89420 1.84571 -1.24914 0.01471 -3.10596 3.11015 -0.01052 3.11401 -0.03301 0.01696 -3.13006 3.09786 -0.03702 0.00429 -3.13059 -3.09173 0.04744 0.00196 3.14113 -3.12152 0.01425 -0.00034 3.13543 -0.01229 3.13339 3.13474 -0.00276 -0.00957 3.13844 3.12526 -0.00991 -3.14038 0.00536 0.00706 -3.13039 -3.13661 0.00081 0.00090 3.13832 0.00933 -3.13367 -3.13862 0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001056 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.485858e-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 1.7591 1.7617 1.3989 1.4327 1.278 1.3389 1.3393 1.5123 1.5147 1.0948 1.0915 1.4909 1.3979 1.398 1.3957 1.397 1.3914 1.3905 1.0839 1.3906 1.0851 1.0867 1.3897 1.0816 1.3902 1.0823 1.393 1.0838 1.086 1.0942 1.0941 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.562 112.8305 117.4851 111.0346 108.4391 108.8655 109.7104 110.6125 108.1017 117.6468 124.6299 117.7232 122.6733 119.3042 117.9705 121.3568 121.101 117.4838 120.3608 117.8169 121.8117 121.5663 119.0801 119.3529 119.2063 120.1162 120.6763 124.0396 116.2533 119.7069 118.2844 120.6947 121.02 118.5506 120.6954 120.7535 118.7671 119.4223 121.8101 118.6329 121.1622 120.2039 123.1498 116.417 120.4331 110.8686 110.7743 105.3492 110.091 109.8572 109.8002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 175.1955 59.935 -62.6 178.7261 179.2701 -0.8278 -0.1489 179.9886 -0.1843 179.894 116.8716 -63.0373 -122.5234 57.5677 -5.1336 174.9574 -85.3072 91.8418 154.8423 -28.0087 35.6748 -147.1762 -74.1536 108.5245 105.7484 -71.5735 0.8384 -177.9569 178.1941 -0.6012 178.4197 -1.891 0.9722 -179.3385 177.4927 -2.1221 0.2444 -179.3704 -177.1408 2.7173 0.115 179.9731 -178.8466 0.8199 -0.0219 179.6446 -0.7057 179.5302 179.6058 -0.1583 -0.5487 179.8194 179.0639 -0.568 -179.9294 0.3083 0.4052 -179.357 -179.7134 0.0473 0.0506 179.8113 0.5354 -179.546 -179.8291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0352289225 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 5.354144 0.000000 3.246188 6.429249 0.000000 3.351474 6.816403 1.362434 0.000000 4.370735 6.474999 6.357888 5.531786 0.000000 3.943687 6.761883 3.598822 2.383133 3.766839 0.000000 3.050105 5.987051 2.192968 1.268136 4.480208 1.501329 0.000000 2.702607 4.505386 2.639052 2.436873 4.371704 2.543764 1.482731 0.000000 3.610583 6.753136 4.464807 3.382893 2.398621 1.505764 2.464808 3.060691 0.000000 1.724582 3.970752 3.100192 3.228218 4.282923 3.529799 2.515393 1.390996 3.532198 0.000000 3.981952 3.976976 3.556811 3.426622 4.956244 3.219598 2.484738 1.390585 3.898025 2.386050 0.000000 3.661832 7.696424 4.851856 3.801770 2.772094 2.523400 3.261024 4.017098 1.389411 4.195078 5.078876 0.000000 3.980217 6.107696 5.355592 4.447621 1.326808 2.525892 3.323351 3.336394 1.390206 3.605398 3.873866 2.374040 0.000000 2.677606 2.687515 4.227556 4.536235 4.795483 4.714797 3.790845 2.423547 4.613723 1.385389 2.773145 5.337348 4.325890 0.000000 4.494800 2.696288 4.570240 4.677443 5.421202 4.486714 3.768921 2.421298 4.907853 2.770402 1.384625 6.069401 4.562549 2.415943 0.000000 3.962748 1.727632 4.831483 5.110661 5.332204 5.087405 4.259615 2.777777 5.190395 2.382408 2.383740 6.160564 4.743954 1.385105 1.385397 0.000000 4.084559 8.005945 5.970038 5.056128 2.385547 3.785367 4.460408 4.934985 2.393365 4.804444 5.973893 1.384259 2.704702 5.736664 6.763718 6.642179 0.000000 4.395009 7.408309 6.603409 5.762940 1.326464 4.228577 4.919272 5.038895 2.724301 4.805156 5.873805 2.380615 2.273293 5.455917 6.435725 6.232266 1.386707 0.000000 4.153525 7.669337 1.413198 2.276056 7.504863 4.655842 3.419891 4.045572 5.515981 4.380104 4.944258 5.650353 6.551747 5.470370 5.929772 6.141891 6.762540 7.580005 0.000000 4.712611 6.603137 4.221033 3.114789 3.978101 1.093455 2.129541 2.780248 2.140444 3.940731 2.955714 3.379580 2.662283 4.927847 4.175465 5.004941 4.513017 4.704630 5.357880 0.000000 4.607728 7.805179 3.828267 2.474788 4.505972 1.090118 2.129039 3.455279 2.147850 4.436220 4.143467 2.703089 3.363510 5.696007 5.469712 6.111182 4.057964 4.755808 4.613038 1.760051 0.000000 4.843080 4.828624 3.852025 3.537478 5.417117 3.151522 2.679221 2.141381 4.124190 3.370002 1.082909 5.380549 4.211155 3.856037 2.132588 3.363536 6.401021 6.366481 5.152858 2.617616 3.926018 0.000000 3.912716 8.373911 4.591972 3.507906 3.855720 2.738628 3.333833 4.373921 2.149503 4.630848 5.517372 1.083649 3.366751 5.895732 6.625981 6.768228 2.147779 3.371554 5.150562 3.728424 2.534687 5.742533 0.000000 4.447713 5.540854 5.513055 4.681851 2.051334 2.738865 3.444251 3.184821 2.149321 3.636509 3.319296 3.367159 1.086065 4.151617 3.882126 4.247987 3.790251 3.239621 6.811497 2.460025 3.688685 3.571115 4.279423 0.000000 2.817688 2.837368 4.908123 5.309277 5.147086 5.567261 4.660850 3.401866 5.271321 2.147280 3.854443 5.801294 4.927235 1.081312 3.396751 2.150280 5.994285 5.658742 6.020901 5.872382 6.522129 4.937330 6.369119 4.876959 0.000000 5.575988 2.853407 5.423128 5.520661 6.156465 5.222516 4.628377 3.398406 5.725982 3.851575 2.144161 6.965306 5.296526 3.397128 1.081190 2.151282 7.666813 7.264581 6.745710 4.725469 6.168754 2.456913 7.538273 4.469544 4.292364 0.000000 4.610368 8.879953 6.552927 5.688562 3.352937 4.672908 5.273735 5.825778 3.384233 5.598485 6.945885 2.153461 3.785488 6.537256 7.741372 7.543472 1.081531 2.146711 7.175035 5.476199 4.788339 7.389705 2.494624 4.870543 6.684826 8.675991 0.000000 5.096875 7.899132 7.564117 6.787388 2.054733 5.312074 5.961522 5.985005 3.808357 5.601368 6.793805 3.370967 3.241467 6.093695 7.225972 6.891095 2.149079 1.084418 8.513776 5.760245 5.827598 7.338648 4.280526 4.101278 6.140494 8.035145 2.481145 0.000000 5.106462 8.371777 2.085742 2.585137 8.078888 4.863091 3.793914 4.603438 5.922150 5.183558 5.333952 6.111843 7.030409 6.293795 6.412162 6.819791 7.327571 8.192047 1.092690 5.465727 4.637182 5.323893 5.531161 7.236809 6.939475 7.125373 7.752911 9.172918 0.000000 4.021165 8.221589 2.084735 2.583294 7.402254 4.805041 3.732957 4.496056 5.450700 4.659067 5.584754 5.312977 6.569630 5.825521 6.592150 6.679897 6.337763 7.285930 1.092748 5.664281 4.662960 5.862678 4.688097 6.995885 6.260182 7.486981 6.601655 8.167916 1.780214 0.000000 4.466927 7.567905 2.008540 3.190021 8.190768 5.548525 4.193180 4.508636 6.357967 4.650835 5.308024 6.521593 7.282777 5.538488 6.098530 6.187332 7.552630 8.294913 1.088575 6.195322 5.616263 5.607747 6.087277 7.487380 5.987635 6.882518 7.955579 9.184973 1.773579 1.772967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3804580 0.2601749 0.1943996 0 0 0 0 0 0 0 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 5.409911 0.000000 3.345212 6.469520 0.000000 3.427037 6.870959 1.398884 0.000000 4.481646 6.594676 6.477129 5.603335 0.000000 4.000667 6.841719 3.643407 2.390443 3.790221 0.000000 3.103072 6.038689 2.231039 1.278012 4.526578 1.512347 0.000000 2.744845 4.548651 2.668832 2.453925 4.426470 2.570582 1.490920 0.000000 3.685940 6.847561 4.551035 3.427057 2.416233 1.514714 2.495198 3.099819 0.000000 1.759098 4.007711 3.145820 3.262867 4.374454 3.567773 2.535160 1.397858 3.591524 0.000000 4.029183 4.015244 3.573090 3.438780 4.986883 3.245589 2.493541 1.398044 3.926655 2.396184 0.000000 3.725545 7.784903 4.958778 3.864925 2.793509 2.538183 3.299579 4.055466 1.395664 4.249368 5.110690 0.000000 4.079865 6.221378 5.448327 4.495982 1.338900 2.536129 3.354931 3.383082 1.396977 3.686106 3.899387 2.387257 0.000000 2.704573 2.718659 4.261727 4.571243 4.904987 4.763946 3.815763 2.437308 4.683961 1.391390 2.787527 5.400466 4.423526 0.000000 4.540662 2.728062 4.584751 4.696314 5.469716 4.524301 3.785281 2.433782 4.950817 2.782088 1.390497 6.111967 4.608616 2.429056 0.000000 3.995805 1.761700 4.847994 5.133450 5.415567 5.130546 4.277063 2.786962 5.247962 2.387373 2.390349 6.213192 4.820251 1.389660 1.390168 0.000000 4.156589 8.099617 6.094078 5.131923 2.403018 3.804877 4.504669 4.977621 2.403287 4.867874 6.005436 1.390619 2.719052 5.809977 6.806543 6.700714 0.000000 4.490162 7.519362 6.732478 5.841824 1.339322 4.252280 4.967835 5.090566 2.739174 4.886892 5.907629 2.393879 2.289463 5.552387 6.484351 6.307367 1.392964 0.000000 4.292012 7.735643 1.432713 2.313365 7.654917 4.701646 3.466588 4.095195 5.617840 4.458732 4.974999 5.783993 6.664663 5.539429 5.962601 6.185903 6.924615 7.746807 0.000000 4.772530 6.687976 4.242735 3.104056 3.994100 1.094790 2.129118 2.804277 2.147439 3.978796 2.978570 3.394035 2.665539 4.980660 4.213881 5.052171 4.531001 4.724760 5.375236 0.000000 4.647678 7.879388 3.852921 2.462203 4.531731 1.091476 2.132137 3.474471 2.156325 4.462607 4.169780 2.716197 3.375752 5.734495 5.506102 6.147990 4.077806 4.780469 4.630490 1.769867 0.000000 4.888907 4.869311 3.859314 3.536907 5.415792 3.160429 2.678180 2.145312 4.129527 3.379213 1.083897 5.394804 4.203261 3.871412 2.141469 3.373340 6.412510 6.374112 5.165450 2.618147 3.943007 0.000000 3.949235 8.446726 4.688494 3.565284 3.878569 2.751607 3.366281 4.402104 2.155244 4.665846 5.546371 1.085101 3.380026 5.938185 6.662191 6.806190 2.156612 3.386532 5.274266 3.743504 2.546693 5.761111 0.000000 4.541647 5.663116 5.579857 4.708544 2.064181 2.741280 3.460646 3.224426 2.153409 3.712107 3.338065 3.378719 1.086724 4.251942 3.928973 4.330753 3.805438 3.258850 6.892891 2.455239 3.694609 3.550246 4.289860 0.000000 2.834377 2.862253 4.947860 5.349377 5.275837 5.618289 4.687951 3.416132 5.347597 2.154584 3.869085 5.870963 5.036955 1.081597 3.409707 2.156424 6.079429 5.773565 6.101965 5.927607 6.561305 4.952952 6.414182 4.988480 0.000000 5.622844 2.873295 5.435498 5.540260 6.188345 5.261220 4.647466 3.414198 5.763868 3.864359 2.154350 7.004181 5.329617 3.408486 1.082274 2.154662 7.702139 7.300490 6.771348 4.765169 6.210443 2.474324 7.575050 4.502200 4.302650 0.000000 4.667314 8.965791 6.681982 5.769202 3.371553 4.694508 5.319223 5.865875 3.396124 5.654466 6.977523 2.160608 3.802116 6.601468 7.781877 7.595725 1.083798 2.152663 7.349352 5.497227 4.810671 7.404554 2.505073 4.888100 6.759630 8.710161 0.000000 5.189955 8.011837 7.699036 6.870432 2.065738 5.337275 6.011296 6.036670 3.824788 5.683630 6.826844 3.385439 3.259235 6.192568 7.273727 6.967899 2.156880 1.085962 8.692460 5.782100 5.854204 7.345306 4.297019 4.123771 6.261910 8.068562 2.488275 0.000000 5.218690 8.412196 2.089659 2.584667 8.166121 4.856938 3.799498 4.617326 5.968464 5.231337 5.327426 6.197483 7.080502 6.336193 6.411011 6.834742 7.440048 8.301621 1.094151 5.424889 4.607698 5.296098 5.618625 7.252909 6.997397 7.117000 7.884593 9.294802 0.000000 4.138499 8.281436 2.088455 2.604436 7.560042 4.845127 3.766537 4.530903 5.552318 4.721332 5.606599 5.450576 6.686243 5.881503 6.617749 6.714555 6.509505 7.462207 1.094087 5.680717 4.673900 5.868735 4.814576 7.080428 6.328926 7.507427 6.788637 8.358349 1.793497 0.000000 4.624045 7.630596 2.017307 3.226619 8.358140 5.596147 4.239328 4.559260 6.468048 4.738675 5.333937 6.666733 7.407579 5.615338 6.126009 6.231836 7.732946 8.482453 1.090686 6.211791 5.634869 5.612648 6.219360 7.578018 6.082182 6.898583 8.150941 9.388436 1.788152 1.787475 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3700902 0.2543157 0.1895698 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1633.6627793331 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 -0.0342226819 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 1637.4515717996 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 -0.0345751453 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 1637.2281193911 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 -0.0345503500 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 1636.4850737479 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 -0.0344418197 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 1637.4960917115 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 -0.0345362795 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 1637.2574686953 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 -0.0345112465 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 1637.4014749310 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 -0.0345251614 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 1637.3729840220 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 -0.0345224202 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= 1.01D-06 NBF= 506 NBsUse= 505 1.00D-06 EigRej= 6.34D-07 NBFU= 505 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= 521 520 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.64483692380 -1645.82634686853 -0.181509944733 -1646.03911453363 -0.212767665094 -1646.05258967375 -0.013475140123 -1646.06124009376 -0.008650420010 -1646.06175599807 -0.000515904308 -1646.06179611517 -0.000040117099 -1646.06180070881 -0.000004593642 -1646.06180107503 -0.000000366222 -1646.06180109041 -0.000000015375 -1646.06180109455 -0.000000004139 -1646.06180109471 -0.000000000161 -1646.06180109487 -0.000000000161 -1646.06180109488 -0.000000000014 -1646.06180109476 0.000000000121 -1646.06180109 15 1.641339663652e+03 -7.187586141721e+03 2.244775165500e+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. 6.89730356e-01 1.17360060e+00 -5.69370294e-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 0.009613170 0.000323912 -0.012927526 -0.013961330 0.005902394 -0.002948796 -0.014968283 -0.005990007 -0.008063930 0.016748924 0.000028718 0.006861676 -0.007672474 0.010449563 0.001595172 0.002890432 -0.000711593 0.005001693 -0.003308677 0.008460449 0.006103163 0.000461885 -0.001877443 0.001094223 0.001213903 -0.000911497 0.001480787 -0.004997690 0.000601268 0.004882042 0.000095659 -0.000970430 0.005000689 0.004015950 -0.003634914 -0.000731339 -0.005092845 -0.003902659 0.007082914 -0.001867168 0.001367632 -0.004748183 -0.002405189 -0.000466453 0.004256795 0.007327505 -0.002868272 0.001453831 0.003374779 -0.000242177 -0.002924439 0.005667403 0.004553830 -0.007046850 0.003373363 -0.012210049 -0.005989430 -0.001369940 0.000169384 0.000263206 0.001037154 -0.000950395 -0.000541490 0.000779869 -0.000232270 0.000610292 0.000339898 -0.001130366 -0.000041642 -0.000597768 -0.000893162 0.000522613 -0.000091244 0.000263645 -0.000369530 -0.001013949 0.000419739 0.000311659 0.001162553 0.000132486 -0.001075560 0.000264377 0.001130618 -0.000867074 0.000100449 0.000591140 0.002882273 0.000961683 0.002586810 -0.000488781 -0.002082401 0.000010095 -0.000638458 0.016748924 0.004809392 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.06512365390 -1646.06512582228 -0.000002168376 -1646.06512582862 -0.000000006334 -1646.06512584378 -0.000000015169 -1646.06512584476 -0.000000000974 -1646.06512584498 -0.000000000221 -1646.06512584479 0.000000000192 -1646.06512584495 -0.000000000161 -1646.06512584502 -0.000000000068 -1646.06512585 9 1.640794450403e+03 -7.151028072581e+03 2.226830967647e+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) PT50477.300S Thu Nov 25 07:14:44 2021 7.08036198e-01 1.18516099e+00 -6.28300406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0651258 6.347E-9 4.87E-6 1.440157,-6.8254355,5.3852785,0.5198949,-5.1604071,-2.5634167 C01 [X(C14H12Cl2N2O1)] 0.8344156 -1.1143111 0.6022828 0.000002974 -0.000002587 -0.000003283 -0.000000246 0.000002132 -0.000004822 0.000005156 0.000005241 0.000001764 -0.000002631 -0.000012396 -0.000008726 -0.000007614 0.000013756 0.000003273 -0.000001391 -0.000002805 0.000006422 -0.000004066 0.000012565 0.000006093 -0.000004397 -0.000002614 0.000007695 -0.000000780 0.000005935 0.000001049 0.000001049 0.000006436 -0.000001759 0.000000594 0.000001811 -0.000008427 0.000001242 -0.000001667 -0.000000033 0.000001082 -0.000019054 0.000001652 0.000003277 -0.000003027 0.000000296 0.000000911 0.000002418 -0.000000539 -0.000000212 0.000000293 -0.000004257 -0.000003727 0.000001344 0.000005845 0.000016978 -0.000008910 -0.000008539 -0.000004770 -0.000004112 0.000005293 -0.000002186 0.000001693 -0.000000709 -0.000002230 -0.000000395 -0.000000208 -0.000001630 0.000000755 -0.000001441 -0.000000221 -0.000001471 0.000003093 -0.000000291 0.000002653 -0.000000671 0.000001341 0.000000242 -0.000003049 -0.000002604 0.000002386 -0.000004919 0.000001452 -0.000000299 0.000002008 0.000001089 -0.000000967 0.000000996 0.000001154 0.000001277 0.000000296 0.000000934 -0.000000687 0.000001333 -0.000000233 0.000000057 0.000004275 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-DEPAZ13 PAULAPLA Optimization pyrifenox_Z CONF1 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 CONF1 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/CONF1/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 1.7591 1.7617 1.3989 1.4327 1.278 1.3389 1.3393 1.5123 1.5147 1.0948 1.0915 1.4909 1.3979 1.398 1.3957 1.397 1.3914 1.3905 1.0839 1.3906 1.0851 1.0867 1.3897 1.0816 1.3902 1.0823 1.393 1.0838 1.086 1.0942 1.0941 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.562 112.8305 117.4851 111.0346 108.4391 108.8655 109.7104 110.6125 108.1017 117.6468 124.6299 117.7232 122.6733 119.3042 117.9705 121.3568 121.101 117.4838 120.3608 117.8169 121.8117 121.5663 119.0801 119.3529 119.2063 120.1162 120.6763 124.0396 116.2533 119.7069 118.2844 120.6947 121.02 118.5506 120.6954 120.7535 118.7671 119.4223 121.8101 118.6329 121.1622 120.2039 123.1498 116.417 120.4331 110.8686 110.7743 105.3492 110.091 109.8572 109.8002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 175.1955 59.935 -62.6 178.7261 179.2701 -0.8278 -0.1489 179.9886 -0.1843 179.894 116.8716 -63.0373 -122.5234 57.5677 -5.1336 174.9574 -85.3072 91.8418 154.8423 -28.0087 35.6748 -147.1762 -74.1536 108.5245 105.7484 -71.5735 0.8384 -177.9569 178.1941 -0.6012 178.4197 -1.891 0.9722 -179.3385 177.4927 -2.1221 0.2444 -179.3704 -177.1408 2.7173 0.115 179.9731 -178.8466 0.8199 -0.0219 179.6446 -0.7057 179.5302 179.6058 -0.1583 -0.5487 179.8194 179.0639 -0.568 -179.9294 0.3083 0.4052 -179.357 -179.7134 0.0473 0.0506 179.8113 0.5354 -179.546 -179.8291 0.0896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00186 0.00347 0.00472 0.00805 0.01252 0.01419 0.01553 0.01684 0.01702 0.01739 0.01892 0.02072 0.02287 0.02434 0.02458 0.02641 0.02745 0.02830 0.02992 0.03012 0.03505 0.03784 0.03839 0.04830 0.05290 0.06557 0.08241 0.08384 0.08420 0.10840 0.11330 0.11858 0.11894 0.12040 0.12356 0.12888 0.12976 0.13311 0.15370 0.15424 0.17030 0.17756 0.17958 0.18018 0.18543 0.18592 0.18995 0.19464 0.19647 0.20618 0.21048 0.21869 0.22668 0.23508 0.24927 0.25374 0.27718 0.28364 0.29641 0.31367 0.32166 0.32842 0.33001 0.33571 0.33951 0.34266 0.34396 0.35001 0.35157 0.35585 0.35806 0.35845 0.36239 0.36425 0.36760 0.41709 0.41748 0.43169 0.43556 0.46280 0.46397 0.46554 0.47092 0.49247 0.50589 0.53827 0.71747 Angle between quadratic step and forces= 71.11 degrees. 1 2 0.00037926 0.00000012 0.00000011 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 3.32421 3.32913 2.64351 2.70743 2.41509 2.53015 2.53095 2.85792 2.86239 2.06885 2.06259 2.81743 2.64157 2.64192 2.63742 2.63990 2.62935 2.62766 2.04827 2.62789 2.05054 2.05361 2.62608 2.04392 2.62704 2.04520 2.63232 2.04808 2.05217 2.06765 2.06753 2.06110 1.91222 1.96926 2.05050 1.93792 1.89262 1.90006 1.91481 1.93055 1.88673 2.05332 2.17520 2.05466 2.14105 2.08225 2.05897 2.11808 2.11361 2.05048 2.10069 2.05629 2.12602 2.12173 2.07834 2.08310 2.08054 2.09642 2.10620 2.16490 2.02900 2.08928 2.06445 2.10652 2.11220 2.06910 2.10653 2.10755 2.07288 2.08431 2.12599 2.07053 2.11468 2.09795 2.14937 2.03186 2.10195 1.93502 1.93338 1.83869 1.92145 1.91737 1.91637 3.05774 1.04606 -1.09258 3.11936 3.12885 -0.01445 -0.00260 3.14139 -0.00322 3.13974 2.03979 -1.10021 -2.13844 1.00475 -0.08960 3.05358 -1.48889 1.60294 2.70251 -0.48884 0.62264 -2.56871 -1.29422 1.89411 1.84566 -1.24919 0.01463 -3.10593 3.11007 -0.01049 3.11401 -0.03300 0.01697 -3.13005 3.09783 -0.03704 0.00426 -3.13060 -3.09169 0.04743 0.00201 3.14112 -3.12146 0.01431 -0.00038 3.13539 -0.01232 3.13339 3.13471 -0.00276 -0.00958 3.13844 3.12525 -0.00991 -3.14036 0.00538 0.00707 -3.13037 -3.13659 0.00083 0.00088 3.13830 0.00934 -3.13367 -3.13861 0.00156 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00004 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00008 -0.00078 -0.00076 -0.00077 -0.00012 -0.00014 0.00003 -0.00001 0.00000 -0.00001 0.00011 0.00013 0.00010 0.00012 0.00012 0.00014 0.00022 0.00021 0.00021 0.00020 0.00019 0.00019 0.00018 0.00017 0.00016 0.00015 0.00001 -0.00005 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00005 -0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00002 -0.00001 0.00003 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00008 -0.00078 -0.00076 -0.00077 -0.00012 -0.00014 0.00003 -0.00001 0.00000 -0.00001 0.00011 0.00013 0.00010 0.00012 0.00012 0.00014 0.00022 0.00021 0.00021 0.00020 0.00019 0.00019 0.00018 0.00017 0.00016 0.00015 0.00001 -0.00005 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00005 -0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00002 -0.00001 0.00003 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 3.32423 3.32914 2.64347 2.70744 2.41511 2.53018 2.53098 2.85791 2.86240 2.06885 2.06259 2.81742 2.64158 2.64190 2.63742 2.63989 2.62934 2.62766 2.04827 2.62789 2.05054 2.05361 2.62608 2.04392 2.62703 2.04520 2.63230 2.04808 2.05217 2.06764 2.06754 2.06109 1.91222 1.96928 2.05048 1.93792 1.89263 1.90004 1.91480 1.93055 1.88675 2.05331 2.17519 2.05468 2.14103 2.08228 2.05897 2.11807 2.11360 2.05049 2.10071 2.05629 2.12601 2.12174 2.07833 2.08310 2.08053 2.09642 2.10621 2.16491 2.02898 2.08930 2.06446 2.10652 2.11219 2.06909 2.10655 2.10753 2.07288 2.08431 2.12598 2.07054 2.11469 2.09793 2.14938 2.03184 2.10197 1.93503 1.93336 1.83869 1.92143 1.91738 1.91639 3.05766 1.04528 -1.09333 3.11859 3.12873 -0.01459 -0.00257 3.14138 -0.00322 3.13974 2.03990 -1.10008 -2.13833 1.00487 -0.08948 3.05372 -1.48868 1.60315 2.70272 -0.48864 0.62284 -2.56852 -1.29405 1.89428 1.84581 -1.24904 0.01465 -3.10599 3.11009 -0.01054 3.11403 -0.03300 0.01698 -3.13005 3.09786 -0.03702 0.00430 -3.13058 -3.09173 0.04743 0.00196 3.14112 -3.12148 0.01429 -0.00034 3.13543 -0.01230 3.13339 3.13475 -0.00276 -0.00958 3.13844 3.12526 -0.00990 -3.14037 0.00538 0.00707 -3.13037 -3.13662 0.00080 0.00089 3.13830 0.00933 -3.13367 -3.13863 0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001553 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.140549e-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 1.7591 1.7617 1.3989 1.4327 1.278 1.3389 1.3393 1.5123 1.5147 1.0948 1.0915 1.4909 1.3979 1.398 1.3957 1.397 1.3914 1.3905 1.0839 1.3906 1.0851 1.0867 1.3897 1.0816 1.3902 1.0823 1.393 1.0838 1.086 1.0942 1.0941 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.562 112.8305 117.4851 111.0346 108.4391 108.8655 109.7104 110.6125 108.1017 117.6468 124.6299 117.7232 122.6733 119.3042 117.9705 121.3568 121.101 117.4838 120.3608 117.8169 121.8117 121.5663 119.0801 119.3529 119.2063 120.1162 120.6763 124.0396 116.2533 119.7069 118.2844 120.6947 121.02 118.5506 120.6954 120.7535 118.7671 119.4223 121.8101 118.6329 121.1622 120.2039 123.1498 116.417 120.4331 110.8686 110.7743 105.3492 110.091 109.8572 109.8002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 175.1955 59.935 -62.6 178.7261 179.2701 -0.8278 -0.1489 179.9886 -0.1843 179.894 116.8716 -63.0373 -122.5234 57.5677 -5.1336 174.9574 -85.3072 91.8418 154.8423 -28.0087 35.6748 -147.1762 -74.1536 108.5245 105.7484 -71.5735 0.8384 -177.9569 178.1941 -0.6012 178.4197 -1.891 0.9722 -179.3385 177.4927 -2.1221 0.2444 -179.3704 -177.1408 2.7173 0.115 179.9731 -178.8466 0.8199 -0.0219 179.6446 -0.7057 179.5302 179.6058 -0.1583 -0.5487 179.8194 179.0639 -0.568 -179.9294 0.3083 0.4052 -179.357 -179.7134 0.0473 0.0506 179.8113 0.5354 -179.546 -179.8291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1637.3729840220 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 -0.0345224202 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.409911 0.000000 3.345212 6.469520 0.000000 3.427037 6.870959 1.398884 0.000000 4.481646 6.594676 6.477129 5.603335 0.000000 4.000667 6.841719 3.643407 2.390443 3.790221 0.000000 3.103072 6.038689 2.231039 1.278012 4.526578 1.512347 0.000000 2.744845 4.548651 2.668832 2.453925 4.426470 2.570582 1.490920 0.000000 3.685940 6.847561 4.551035 3.427057 2.416233 1.514714 2.495198 3.099819 0.000000 1.759098 4.007711 3.145820 3.262867 4.374454 3.567773 2.535160 1.397858 3.591524 0.000000 4.029183 4.015244 3.573090 3.438780 4.986883 3.245589 2.493541 1.398044 3.926655 2.396184 0.000000 3.725545 7.784903 4.958778 3.864925 2.793509 2.538183 3.299579 4.055466 1.395664 4.249368 5.110690 0.000000 4.079865 6.221378 5.448327 4.495982 1.338900 2.536129 3.354931 3.383082 1.396977 3.686106 3.899387 2.387257 0.000000 2.704573 2.718659 4.261727 4.571243 4.904987 4.763946 3.815763 2.437308 4.683961 1.391390 2.787527 5.400466 4.423526 0.000000 4.540662 2.728062 4.584751 4.696314 5.469716 4.524301 3.785281 2.433782 4.950817 2.782088 1.390497 6.111967 4.608616 2.429056 0.000000 3.995805 1.761700 4.847994 5.133450 5.415567 5.130546 4.277063 2.786962 5.247962 2.387373 2.390349 6.213192 4.820251 1.389660 1.390168 0.000000 4.156589 8.099617 6.094078 5.131923 2.403018 3.804877 4.504669 4.977621 2.403287 4.867874 6.005436 1.390619 2.719052 5.809977 6.806543 6.700714 0.000000 4.490162 7.519362 6.732478 5.841824 1.339322 4.252280 4.967835 5.090566 2.739174 4.886892 5.907629 2.393879 2.289463 5.552387 6.484351 6.307367 1.392964 0.000000 4.292012 7.735643 1.432713 2.313365 7.654917 4.701646 3.466588 4.095195 5.617840 4.458732 4.974999 5.783993 6.664663 5.539429 5.962601 6.185903 6.924615 7.746807 0.000000 4.772530 6.687976 4.242735 3.104056 3.994100 1.094790 2.129118 2.804277 2.147439 3.978796 2.978570 3.394035 2.665539 4.980660 4.213881 5.052171 4.531001 4.724760 5.375236 0.000000 4.647678 7.879388 3.852921 2.462203 4.531731 1.091476 2.132137 3.474471 2.156325 4.462607 4.169780 2.716197 3.375752 5.734495 5.506102 6.147990 4.077806 4.780469 4.630490 1.769867 0.000000 4.888907 4.869311 3.859314 3.536907 5.415792 3.160429 2.678180 2.145312 4.129527 3.379213 1.083897 5.394804 4.203261 3.871412 2.141469 3.373340 6.412510 6.374112 5.165450 2.618147 3.943007 0.000000 3.949235 8.446726 4.688494 3.565284 3.878569 2.751607 3.366281 4.402104 2.155244 4.665846 5.546371 1.085101 3.380026 5.938185 6.662191 6.806190 2.156612 3.386532 5.274266 3.743504 2.546693 5.761111 0.000000 4.541647 5.663116 5.579857 4.708544 2.064181 2.741280 3.460646 3.224426 2.153409 3.712107 3.338065 3.378719 1.086724 4.251942 3.928973 4.330753 3.805438 3.258850 6.892891 2.455239 3.694609 3.550246 4.289860 0.000000 2.834377 2.862253 4.947860 5.349377 5.275837 5.618289 4.687951 3.416132 5.347597 2.154584 3.869085 5.870963 5.036955 1.081597 3.409707 2.156424 6.079429 5.773565 6.101965 5.927607 6.561305 4.952952 6.414182 4.988480 0.000000 5.622844 2.873295 5.435498 5.540260 6.188345 5.261220 4.647466 3.414198 5.763868 3.864359 2.154350 7.004181 5.329617 3.408486 1.082274 2.154662 7.702139 7.300490 6.771348 4.765169 6.210443 2.474324 7.575050 4.502200 4.302650 0.000000 4.667314 8.965791 6.681982 5.769202 3.371553 4.694508 5.319223 5.865875 3.396124 5.654466 6.977523 2.160608 3.802116 6.601468 7.781877 7.595725 1.083798 2.152663 7.349352 5.497227 4.810671 7.404554 2.505073 4.888100 6.759630 8.710161 0.000000 5.189955 8.011837 7.699036 6.870432 2.065738 5.337275 6.011296 6.036670 3.824788 5.683630 6.826844 3.385439 3.259235 6.192568 7.273727 6.967899 2.156880 1.085962 8.692460 5.782100 5.854204 7.345306 4.297019 4.123771 6.261910 8.068562 2.488275 0.000000 5.218690 8.412196 2.089659 2.584667 8.166121 4.856938 3.799498 4.617326 5.968464 5.231337 5.327426 6.197483 7.080502 6.336193 6.411011 6.834742 7.440048 8.301621 1.094151 5.424889 4.607698 5.296098 5.618625 7.252909 6.997397 7.117000 7.884593 9.294802 0.000000 4.138499 8.281436 2.088455 2.604436 7.560042 4.845127 3.766537 4.530903 5.552318 4.721332 5.606599 5.450576 6.686243 5.881503 6.617749 6.714555 6.509505 7.462207 1.094087 5.680717 4.673900 5.868735 4.814576 7.080428 6.328926 7.507427 6.788637 8.358349 1.793497 0.000000 4.624045 7.630596 2.017307 3.226619 8.358140 5.596147 4.239328 4.559260 6.468048 4.738675 5.333937 6.666733 7.407579 5.615338 6.126009 6.231836 7.732946 8.482453 1.090686 6.211791 5.634869 5.612648 6.219360 7.578018 6.082182 6.898583 8.150941 9.388436 1.788152 1.787475 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3700902 0.2543157 0.1895698 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= 1.01D-06 NBF= 506 NBsUse= 505 1.00D-06 EigRej= 6.34D-07 NBFU= 505 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= 521 520 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06512584492 -1646.06512584497 -0.000000000052 -1646.06512584 2 1.640794450620e+03 -7.151028073957e+03 2.226830968806e+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= 830000000 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= 3.40D-14 1.04D-09 XBig12= 2.23D+02 4.50D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.40D-14 1.04D-09 XBig12= 3.88D+01 8.31D-01. 93 vectors produced by pass 2 Test12= 3.40D-14 1.04D-09 XBig12= 3.90D-01 6.26D-02. 93 vectors produced by pass 3 Test12= 3.40D-14 1.04D-09 XBig12= 1.71D-03 3.85D-03. 93 vectors produced by pass 4 Test12= 3.40D-14 1.04D-09 XBig12= 4.07D-06 1.91D-04. 89 vectors produced by pass 5 Test12= 3.40D-14 1.04D-09 XBig12= 9.55D-09 9.21D-06. 48 vectors produced by pass 6 Test12= 3.40D-14 1.04D-09 XBig12= 1.62D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 3.40D-14 1.04D-09 XBig12= 2.13D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 605 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.457 37.094 284.071 31.174 -11.196 259.481 325.923 49.354 314.281 39.939 -12.919 311.253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52770S Thu Nov 25 07:51:46 2021 7.08036216e-01 1.18516087e+00 -6.28300266e-01 2.93457279e+02 3.70935374e+01 2.84071055e+02 3.11735587e+01 -1.11959863e+01 2.59481329e+02 0.0014 0.0018 0.0027 2.9341 8.2713 8.3884 19.2943 28.8430 38.9606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7232 28.8014 38.9210 48.3155 58.9086 85.3980 125.4133 138.5693 166.6993 172.9460 188.2323 205.9939 244.3734 302.0225 330.3961 344.6195 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0.100000e+01 0.000000 0.000000 0.198174e+09 8.297047 19.104657 0.649745e+07 6.812743 15.686920 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0651258 3.214E-9 4.87E-6 0.2315094 0.248982 -1645.8161439 -1645.8151997 -1645.8821683 1.4401577,-6.8254351,5.3852774,0.5198956,-5.1604079,-2.5634172 C01 [X(C14H12Cl2N2O1)] 0.8344156 -1.114311 0.6022827 -0.5153797 0.0229765 0.4222813 0.0291473 -0.0474119 0.0031058 0.464539 -0.0197719 -0.630356 -1.0008455 0.3590068 -0.1220287 0.3749148 -0.2354335 0.0603487 -0.1720917 0.0823594 -0.1639774 -0.5012169 -0.8166761 -0.3591519 0.1965963 -1.5902966 -0.4194699 0.0164576 -0.9557316 -0.630403 -0.4150688 1.016202 0.3404126 0.1697422 0.2809715 0.3106676 0.0505664 0.700994 0.0262449 -0.502159 0.1098068 0.0503035 0.0744181 -0.6573571 -0.014547 0.0720237 0.0278735 -0.4300607 0.0228782 0.0184571 0.0024947 0.0650038 -0.0873201 -0.0046722 -0.0262334 -0.0682105 0.1488544 0.7555693 -0.0708937 0.2213781 -0.1385601 0.357555 0.0572668 0.2289638 0.2141039 0.0703616 -0.1986705 -0.0387705 0.0307827 -0.1056524 -0.0174469 -0.0464601 0.0543755 -0.0893413 -0.2042571 -0.2426734 0.0175116 0.0933362 0.2911373 0.2642426 -0.2330686 0.0057068 -0.1912749 -0.1718331 0.7222786 -0.042657 -0.6359129 -0.081818 0.0099177 -0.0008888 -0.541371 -0.0641793 0.855978 0.0955808 -0.0034737 -0.0329017 -0.1117417 -0.0938855 -0.0228379 -0.1190594 0.0372637 0.0534419 0.0910468 -0.0862018 -0.1182243 -0.0809813 0.1132377 -0.0682828 -0.1704827 -0.016647 0.0643704 0.2813176 0.0128972 -0.2394598 -0.257077 0.1749132 0.1533789 -0.1108145 -0.1045024 0.1427736 -0.5697121 0.1273061 0.1733438 0.132422 -0.1370908 -0.0404806 0.1122871 0.0006868 -0.1804562 -0.3227409 0.1012154 -0.1385663 0.1112091 -0.1936955 0.0480122 -0.1224039 0.0163469 -0.1413438 1.3900002 -0.5504862 0.1901915 -0.5454709 0.2209667 -0.1418952 0.1901101 -0.135026 0.2905246 -0.0313901 0.106215 -0.1376077 -0.0701223 -0.3709991 0.1370937 -0.0777428 0.0137456 -0.0597201 0.1317676 -0.2315842 -0.0330809 0.0280842 0.408663 -0.2197097 -0.1348966 0.0057504 0.1211492 0.4225436 -0.3821041 -0.1440084 -0.2504557 1.1452949 0.2235968 -0.1373735 0.2530024 0.4830363 0.0521537 -0.0643904 0.0779585 0.001492 -0.007666 -0.0648423 0.0717857 -0.0402283 -0.0423525 -0.0908155 0.0582213 -0.0638244 0.016866 -0.0050673 0.0501554 -0.0189492 0.0504836 0.0715388 0.0873289 0.0369883 -0.0399126 0.0370723 0.1490096 0.0483729 -0.0299509 0.0495523 -0.0068731 0.0895567 0.0866711 0.0238241 0.1031894 -0.0054211 -0.0104273 0.0278653 -0.0110656 0.1287144 -0.0060133 -0.0213277 0.1238386 0.0062797 0.0943815 0.0257834 0.1201654 0.0435742 0.0174908 0.1193318 0.0267824 -0.0011316 0.0268284 0.1665984 0.0330799 -0.0122744 0.0343625 0.0668963 0.0508101 0.0359561 0.0730751 0.0337872 0.1702833 0.0046596 0.0622713 0.0063246 0.0747316 0.0300522 -0.0075845 0.1235403 -0.0011495 0.1094924 0.0225063 0.1347031 0.0414171 0.0518752 0.1015976 -0.0134632 0.0381739 -0.043704 -0.0560487 0.1169999 0.055726 0.0985195 0.0569794 0.0506477 0.1489333 -0.0008089 0.0673653 -0.0984352 0.0150655 -0.0625654 0.1487829 -0.0900343 -0.0660925 0.1028441 0.1622497 -0.0624235 -0.0343813 0.0433549 0.1235205 -0.0316833 -0.0262246 -0.0316835 -0.0583777 -0.0805647 -0.016399 -0.0275708 -0.0658659 -0.054858 -0.0974812 0.0529305 302.7473085|-33.7900629|276.5294347|-30.2270266|-14.6396681|257.7329202 0.000002972 -0.000002588 -0.000003285 -0.000000243 0.000002130 -0.000004822 0.000005157 0.000005241 0.000001764 -0.000002632 -0.000012401 -0.000008727 -0.000007608 0.000013757 0.000003269 -0.000001394 -0.000002807 0.000006420 -0.000004065 0.000012566 0.000006095 -0.000004388 -0.000002618 0.000007721 -0.000000780 0.000005932 0.000001060 0.000001043 0.000006438 -0.000001781 0.000000595 0.000001811 -0.000008429 0.000001247 -0.000001660 -0.000000042 0.000001082 -0.000019048 0.000001647 0.000003280 -0.000003026 0.000000290 0.000000912 0.000002415 -0.000000535 -0.000000225 0.000000298 -0.000004257 -0.000003731 0.000001346 0.000005846 0.000016976 -0.000008911 -0.000008537 -0.000004770 -0.000004112 0.000005293 -0.000002187 0.000001694 -0.000000707 -0.000002229 -0.000000396 -0.000000208 -0.000001630 0.000000755 -0.000001441 -0.000000220 -0.000001473 0.000003093 -0.000000292 0.000002652 -0.000000669 0.000001340 0.000000243 -0.000003052 -0.000002604 0.000002387 -0.000004919 0.000001451 -0.000000300 0.000002010 0.000001088 -0.000000970 0.000000999 0.000001154 0.000001277 0.000000296 0.000000934 -0.000000687 0.000001333 -0.000000233 0.000000057 0.000004275 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF1/opt #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 CONF1 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 1637.3729840220 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 -0.0345224202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.409911 0.000000 3.345212 6.469520 0.000000 3.427037 6.870959 1.398884 0.000000 4.481646 6.594676 6.477129 5.603335 0.000000 4.000667 6.841719 3.643407 2.390443 3.790221 0.000000 3.103072 6.038689 2.231039 1.278012 4.526578 1.512347 0.000000 2.744845 4.548651 2.668832 2.453925 4.426470 2.570582 1.490920 0.000000 3.685940 6.847561 4.551035 3.427057 2.416233 1.514714 2.495198 3.099819 0.000000 1.759098 4.007711 3.145820 3.262867 4.374454 3.567773 2.535160 1.397858 3.591524 0.000000 4.029183 4.015244 3.573090 3.438780 4.986883 3.245589 2.493541 1.398044 3.926655 2.396184 0.000000 3.725545 7.784903 4.958778 3.864925 2.793509 2.538183 3.299579 4.055466 1.395664 4.249368 5.110690 0.000000 4.079865 6.221378 5.448327 4.495982 1.338900 2.536129 3.354931 3.383082 1.396977 3.686106 3.899387 2.387257 0.000000 2.704573 2.718659 4.261727 4.571243 4.904987 4.763946 3.815763 2.437308 4.683961 1.391390 2.787527 5.400466 4.423526 0.000000 4.540662 2.728062 4.584751 4.696314 5.469716 4.524301 3.785281 2.433782 4.950817 2.782088 1.390497 6.111967 4.608616 2.429056 0.000000 3.995805 1.761700 4.847994 5.133450 5.415567 5.130546 4.277063 2.786962 5.247962 2.387373 2.390349 6.213192 4.820251 1.389660 1.390168 0.000000 4.156589 8.099617 6.094078 5.131923 2.403018 3.804877 4.504669 4.977621 2.403287 4.867874 6.005436 1.390619 2.719052 5.809977 6.806543 6.700714 0.000000 4.490162 7.519362 6.732478 5.841824 1.339322 4.252280 4.967835 5.090566 2.739174 4.886892 5.907629 2.393879 2.289463 5.552387 6.484351 6.307367 1.392964 0.000000 4.292012 7.735643 1.432713 2.313365 7.654917 4.701646 3.466588 4.095195 5.617840 4.458732 4.974999 5.783993 6.664663 5.539429 5.962601 6.185903 6.924615 7.746807 0.000000 4.772530 6.687976 4.242735 3.104056 3.994100 1.094790 2.129118 2.804277 2.147439 3.978796 2.978570 3.394035 2.665539 4.980660 4.213881 5.052171 4.531001 4.724760 5.375236 0.000000 4.647678 7.879388 3.852921 2.462203 4.531731 1.091476 2.132137 3.474471 2.156325 4.462607 4.169780 2.716197 3.375752 5.734495 5.506102 6.147990 4.077806 4.780469 4.630490 1.769867 0.000000 4.888907 4.869311 3.859314 3.536907 5.415792 3.160429 2.678180 2.145312 4.129527 3.379213 1.083897 5.394804 4.203261 3.871412 2.141469 3.373340 6.412510 6.374112 5.165450 2.618147 3.943007 0.000000 3.949235 8.446726 4.688494 3.565284 3.878569 2.751607 3.366281 4.402104 2.155244 4.665846 5.546371 1.085101 3.380026 5.938185 6.662191 6.806190 2.156612 3.386532 5.274266 3.743504 2.546693 5.761111 0.000000 4.541647 5.663116 5.579857 4.708544 2.064181 2.741280 3.460646 3.224426 2.153409 3.712107 3.338065 3.378719 1.086724 4.251942 3.928973 4.330753 3.805438 3.258850 6.892891 2.455239 3.694609 3.550246 4.289860 0.000000 2.834377 2.862253 4.947860 5.349377 5.275837 5.618289 4.687951 3.416132 5.347597 2.154584 3.869085 5.870963 5.036955 1.081597 3.409707 2.156424 6.079429 5.773565 6.101965 5.927607 6.561305 4.952952 6.414182 4.988480 0.000000 5.622844 2.873295 5.435498 5.540260 6.188345 5.261220 4.647466 3.414198 5.763868 3.864359 2.154350 7.004181 5.329617 3.408486 1.082274 2.154662 7.702139 7.300490 6.771348 4.765169 6.210443 2.474324 7.575050 4.502200 4.302650 0.000000 4.667314 8.965791 6.681982 5.769202 3.371553 4.694508 5.319223 5.865875 3.396124 5.654466 6.977523 2.160608 3.802116 6.601468 7.781877 7.595725 1.083798 2.152663 7.349352 5.497227 4.810671 7.404554 2.505073 4.888100 6.759630 8.710161 0.000000 5.189955 8.011837 7.699036 6.870432 2.065738 5.337275 6.011296 6.036670 3.824788 5.683630 6.826844 3.385439 3.259235 6.192568 7.273727 6.967899 2.156880 1.085962 8.692460 5.782100 5.854204 7.345306 4.297019 4.123771 6.261910 8.068562 2.488275 0.000000 5.218690 8.412196 2.089659 2.584667 8.166121 4.856938 3.799498 4.617326 5.968464 5.231337 5.327426 6.197483 7.080502 6.336193 6.411011 6.834742 7.440048 8.301621 1.094151 5.424889 4.607698 5.296098 5.618625 7.252909 6.997397 7.117000 7.884593 9.294802 0.000000 4.138499 8.281436 2.088455 2.604436 7.560042 4.845127 3.766537 4.530903 5.552318 4.721332 5.606599 5.450576 6.686243 5.881503 6.617749 6.714555 6.509505 7.462207 1.094087 5.680717 4.673900 5.868735 4.814576 7.080428 6.328926 7.507427 6.788637 8.358349 1.793497 0.000000 4.624045 7.630596 2.017307 3.226619 8.358140 5.596147 4.239328 4.559260 6.468048 4.738675 5.333937 6.666733 7.407579 5.615338 6.126009 6.231836 7.732946 8.482453 1.090686 6.211791 5.634869 5.612648 6.219360 7.578018 6.082182 6.898583 8.150941 9.388436 1.788152 1.787475 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3700902 0.2543157 0.1895698 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= 1.01D-06 NBF= 506 NBsUse= 505 1.00D-06 EigRej= 6.34D-07 NBFU= 505 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= 521 520 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06512584491 -1646.06512584 1 1.640794450387e+03 -7.151028072544e+03 2.226830967626e+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. PT812.100S Thu Nov 25 07:52:24 2021 GINC-DEPAZ13 PAULAPLA 25-Nov-2021 0 Wavefunction pyrifenox_Z CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0651258 RMSD=3.766e-09 Dipole=0.8344155,-1.114311,0.6022827 Quadrupole=1.4401573,-6.8254344,5.3852771,0.5198956,-5.160408,-2.5634172 PG=C01 [X(C14H12Cl2N2O1)] 0 0.4065150193 -0.375807695 -2.0082605353 0 -4.5409828968 0.9422611391 -0.2612354582 0 0.4486437181 -3.1749245504 -0.1769740204 0 1.3875339856 -2.4349354017 0.5495081101 0 1.62707343 3.1625070015 0.456635902 0 1.869058614 -0.4043940728 1.7153778994 0 0.9469404663 -1.2899181058 0.9074556735 0 -0.4103627889 -0.7651495811 0.583129024 0 2.1956886413 0.8695841751 0.963946293 0 -0.7610295393 -0.3173419079 -0.6937846165 0 -1.3643584963 -0.6602845954 1.5997027927 0 3.2381593416 0.9192378259 0.0373029586 0 1.4256189018 2.0231922033 1.1304534501 0 -2.020256212 0.2078523416 -0.966704124 0 -2.6336574323 -0.147164485 1.3566586739 0 -2.9420937025 0.281179699 0.0705967353 0 3.4656418926 2.0973322247 -0.6656677503 0 2.633156108 3.1883783298 -0.4270563838 0 1.048901222 -4.3917999084 -0.6369423789 0 1.3734991876 -0.1590324478 2.6602497217 0 2.780333242 -0.9596997157 1.9445828809 0 -1.1078256106 -0.9920926061 2.5991660738 0 3.8569119564 0.0443599629 -0.1335142151 0 0.6044274476 2.0244402907 1.8422197933 0 -2.2704503588 0.5543789033 -1.9602701364 0 -3.3638798403 -0.0793694033 2.1525838479 0 4.2680039885 2.1719354734 -1.3904214711 0 2.779849527 4.1202533778 -0.9650196038 0 1.3985542236 -4.9965424592 0.2051957913 0 1.8783385472 -4.1818005097 -1.3188229648 0 0.2576012095 -4.9207175783 -1.169564394 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/CONF1/opt #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 CONF1 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 1637.3729840220 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 -0.0345224202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.409911 0.000000 3.345212 6.469520 0.000000 3.427037 6.870959 1.398884 0.000000 4.481646 6.594676 6.477129 5.603335 0.000000 4.000667 6.841719 3.643407 2.390443 3.790221 0.000000 3.103072 6.038689 2.231039 1.278012 4.526578 1.512347 0.000000 2.744845 4.548651 2.668832 2.453925 4.426470 2.570582 1.490920 0.000000 3.685940 6.847561 4.551035 3.427057 2.416233 1.514714 2.495198 3.099819 0.000000 1.759098 4.007711 3.145820 3.262867 4.374454 3.567773 2.535160 1.397858 3.591524 0.000000 4.029183 4.015244 3.573090 3.438780 4.986883 3.245589 2.493541 1.398044 3.926655 2.396184 0.000000 3.725545 7.784903 4.958778 3.864925 2.793509 2.538183 3.299579 4.055466 1.395664 4.249368 5.110690 0.000000 4.079865 6.221378 5.448327 4.495982 1.338900 2.536129 3.354931 3.383082 1.396977 3.686106 3.899387 2.387257 0.000000 2.704573 2.718659 4.261727 4.571243 4.904987 4.763946 3.815763 2.437308 4.683961 1.391390 2.787527 5.400466 4.423526 0.000000 4.540662 2.728062 4.584751 4.696314 5.469716 4.524301 3.785281 2.433782 4.950817 2.782088 1.390497 6.111967 4.608616 2.429056 0.000000 3.995805 1.761700 4.847994 5.133450 5.415567 5.130546 4.277063 2.786962 5.247962 2.387373 2.390349 6.213192 4.820251 1.389660 1.390168 0.000000 4.156589 8.099617 6.094078 5.131923 2.403018 3.804877 4.504669 4.977621 2.403287 4.867874 6.005436 1.390619 2.719052 5.809977 6.806543 6.700714 0.000000 4.490162 7.519362 6.732478 5.841824 1.339322 4.252280 4.967835 5.090566 2.739174 4.886892 5.907629 2.393879 2.289463 5.552387 6.484351 6.307367 1.392964 0.000000 4.292012 7.735643 1.432713 2.313365 7.654917 4.701646 3.466588 4.095195 5.617840 4.458732 4.974999 5.783993 6.664663 5.539429 5.962601 6.185903 6.924615 7.746807 0.000000 4.772530 6.687976 4.242735 3.104056 3.994100 1.094790 2.129118 2.804277 2.147439 3.978796 2.978570 3.394035 2.665539 4.980660 4.213881 5.052171 4.531001 4.724760 5.375236 0.000000 4.647678 7.879388 3.852921 2.462203 4.531731 1.091476 2.132137 3.474471 2.156325 4.462607 4.169780 2.716197 3.375752 5.734495 5.506102 6.147990 4.077806 4.780469 4.630490 1.769867 0.000000 4.888907 4.869311 3.859314 3.536907 5.415792 3.160429 2.678180 2.145312 4.129527 3.379213 1.083897 5.394804 4.203261 3.871412 2.141469 3.373340 6.412510 6.374112 5.165450 2.618147 3.943007 0.000000 3.949235 8.446726 4.688494 3.565284 3.878569 2.751607 3.366281 4.402104 2.155244 4.665846 5.546371 1.085101 3.380026 5.938185 6.662191 6.806190 2.156612 3.386532 5.274266 3.743504 2.546693 5.761111 0.000000 4.541647 5.663116 5.579857 4.708544 2.064181 2.741280 3.460646 3.224426 2.153409 3.712107 3.338065 3.378719 1.086724 4.251942 3.928973 4.330753 3.805438 3.258850 6.892891 2.455239 3.694609 3.550246 4.289860 0.000000 2.834377 2.862253 4.947860 5.349377 5.275837 5.618289 4.687951 3.416132 5.347597 2.154584 3.869085 5.870963 5.036955 1.081597 3.409707 2.156424 6.079429 5.773565 6.101965 5.927607 6.561305 4.952952 6.414182 4.988480 0.000000 5.622844 2.873295 5.435498 5.540260 6.188345 5.261220 4.647466 3.414198 5.763868 3.864359 2.154350 7.004181 5.329617 3.408486 1.082274 2.154662 7.702139 7.300490 6.771348 4.765169 6.210443 2.474324 7.575050 4.502200 4.302650 0.000000 4.667314 8.965791 6.681982 5.769202 3.371553 4.694508 5.319223 5.865875 3.396124 5.654466 6.977523 2.160608 3.802116 6.601468 7.781877 7.595725 1.083798 2.152663 7.349352 5.497227 4.810671 7.404554 2.505073 4.888100 6.759630 8.710161 0.000000 5.189955 8.011837 7.699036 6.870432 2.065738 5.337275 6.011296 6.036670 3.824788 5.683630 6.826844 3.385439 3.259235 6.192568 7.273727 6.967899 2.156880 1.085962 8.692460 5.782100 5.854204 7.345306 4.297019 4.123771 6.261910 8.068562 2.488275 0.000000 5.218690 8.412196 2.089659 2.584667 8.166121 4.856938 3.799498 4.617326 5.968464 5.231337 5.327426 6.197483 7.080502 6.336193 6.411011 6.834742 7.440048 8.301621 1.094151 5.424889 4.607698 5.296098 5.618625 7.252909 6.997397 7.117000 7.884593 9.294802 0.000000 4.138499 8.281436 2.088455 2.604436 7.560042 4.845127 3.766537 4.530903 5.552318 4.721332 5.606599 5.450576 6.686243 5.881503 6.617749 6.714555 6.509505 7.462207 1.094087 5.680717 4.673900 5.868735 4.814576 7.080428 6.328926 7.507427 6.788637 8.358349 1.793497 0.000000 4.624045 7.630596 2.017307 3.226619 8.358140 5.596147 4.239328 4.559260 6.468048 4.738675 5.333937 6.666733 7.407579 5.615338 6.126009 6.231836 7.732946 8.482453 1.090686 6.211791 5.634869 5.612648 6.219360 7.578018 6.082182 6.898583 8.150941 9.388436 1.788152 1.787475 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3700902 0.2543157 0.1895698 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= 1.01D-06 NBF= 506 NBsUse= 505 1.00D-06 EigRej= 6.34D-07 NBFU= 505 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= 521 520 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06512584492 -1646.06512584492 -0.000000000009 -1646.06512584 2 1.640794450500e+03 -7.151028072460e+03 2.226830967430e+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 4.8843 253.84 0.0167 0.000 72 78 0.16670 72 79 -0.10589 73 77 0.30029 73 78 0.16378 73 79 -0.26018 74 77 -0.15356 74 78 -0.15698 74 79 0.20575 75 79 0.10965 76 77 0.36332 76 78 0.18253 -1645.88562934 2 Singlet-A 4.9182 252.09 0.0154 0.000 72 77 -0.22060 72 79 0.10375 73 78 -0.22684 73 79 0.13760 74 77 0.18381 75 77 0.30343 76 77 0.17485 76 78 0.25349 76 79 0.32242 3 Singlet-A 4.9950 248.22 0.0986 0.000 73 77 -0.18419 74 79 -0.10951 75 77 -0.24028 75 79 -0.10406 76 77 0.52686 76 78 -0.24027 4 Singlet-A 5.1775 239.47 0.0130 0.000 72 77 0.10347 72 80 0.12123 73 80 0.32562 74 77 -0.17275 74 80 -0.19738 75 77 0.29137 76 78 -0.17265 76 80 0.33175 5 Singlet-A 5.1866 239.05 0.0359 0.000 72 80 -0.14045 73 77 -0.17240 73 80 -0.27163 74 79 0.11572 74 80 0.25481 75 77 0.39989 75 80 0.17109 76 78 -0.16045 76 79 -0.14527 6 Singlet-A 5.2647 235.50 0.0015 0.000 72 78 -0.14178 73 77 -0.15010 74 77 0.14105 75 78 -0.20681 75 79 -0.10401 76 77 0.13526 76 78 0.42786 76 79 -0.35547 76 80 0.16371 7 Singlet-A 5.2819 234.74 0.0297 0.000 72 78 0.12922 73 77 0.17537 74 77 0.36906 74 78 0.10166 75 78 0.22395 75 79 0.30383 76 78 -0.15291 76 79 -0.32769 8 Singlet-A 5.3289 232.67 0.0557 0.000 72 77 0.16983 74 77 0.33146 74 78 -0.12810 75 78 -0.26841 75 80 0.14546 76 78 -0.14844 76 79 0.29481 76 80 0.31995 9 Singlet-A 5.3636 231.16 0.0142 0.000 71 77 -0.14227 71 80 -0.17690 74 77 0.13976 74 78 -0.24227 74 79 0.19767 75 77 -0.15691 75 78 0.35085 75 79 -0.31005 76 80 0.12670 10 Singlet-A 5.4599 227.08 0.0664 0.000 72 77 -0.20359 73 77 -0.11082 73 79 0.12349 73 80 -0.14834 74 77 -0.25792 74 80 0.10101 75 77 -0.17105 75 79 0.32852 76 80 0.40508 PT23140.200S Thu Nov 25 08:08:38 2021 GINC-DEPAZ13 PAULAPLA 25-Nov-2021 0 Electronic spectrum pyrifenox_Z CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0651258 RMSD=5.475e-10 PG=C01 [X(C14H12Cl2N2O1)] 0 0.4065150193 -0.375807695 -2.0082605353 0 -4.5409828968 0.9422611391 -0.2612354582 0 0.4486437181 -3.1749245504 -0.1769740204 0 1.3875339856 -2.4349354017 0.5495081101 0 1.62707343 3.1625070015 0.456635902 0 1.869058614 -0.4043940728 1.7153778994 0 0.9469404663 -1.2899181058 0.9074556735 0 -0.4103627889 -0.7651495811 0.583129024 0 2.1956886413 0.8695841751 0.963946293 0 -0.7610295393 -0.3173419079 -0.6937846165 0 -1.3643584963 -0.6602845954 1.5997027927 0 3.2381593416 0.9192378259 0.0373029586 0 1.4256189018 2.0231922033 1.1304534501 0 -2.020256212 0.2078523416 -0.966704124 0 -2.6336574323 -0.147164485 1.3566586739 0 -2.9420937025 0.281179699 0.0705967353 0 3.4656418926 2.0973322247 -0.6656677503 0 2.633156108 3.1883783298 -0.4270563838 0 1.048901222 -4.3917999084 -0.6369423789 0 1.3734991876 -0.1590324478 2.6602497217 0 2.780333242 -0.9596997157 1.9445828809 0 -1.1078256106 -0.9920926061 2.5991660738 0 3.8569119564 0.0443599629 -0.1335142151 0 0.6044274476 2.0244402907 1.8422197933 0 -2.2704503588 0.5543789033 -1.9602701364 0 -3.3638798403 -0.0793694033 2.1525838479 0 4.2680039885 2.1719354734 -1.3904214711 0 2.779849527 4.1202533778 -0.9650196038 0 1.3985542236 -4.9965424592 0.2051957913 0 1.8783385472 -4.1818005097 -1.3188229648 0 0.2576012095 -4.9207175783 -1.169564394 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/CONF1/opt #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 CONF1 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 1637.3729840220 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 -0.0345224202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.409911 0.000000 3.345212 6.469520 0.000000 3.427037 6.870959 1.398884 0.000000 4.481646 6.594676 6.477129 5.603335 0.000000 4.000667 6.841719 3.643407 2.390443 3.790221 0.000000 3.103072 6.038689 2.231039 1.278012 4.526578 1.512347 0.000000 2.744845 4.548651 2.668832 2.453925 4.426470 2.570582 1.490920 0.000000 3.685940 6.847561 4.551035 3.427057 2.416233 1.514714 2.495198 3.099819 0.000000 1.759098 4.007711 3.145820 3.262867 4.374454 3.567773 2.535160 1.397858 3.591524 0.000000 4.029183 4.015244 3.573090 3.438780 4.986883 3.245589 2.493541 1.398044 3.926655 2.396184 0.000000 3.725545 7.784903 4.958778 3.864925 2.793509 2.538183 3.299579 4.055466 1.395664 4.249368 5.110690 0.000000 4.079865 6.221378 5.448327 4.495982 1.338900 2.536129 3.354931 3.383082 1.396977 3.686106 3.899387 2.387257 0.000000 2.704573 2.718659 4.261727 4.571243 4.904987 4.763946 3.815763 2.437308 4.683961 1.391390 2.787527 5.400466 4.423526 0.000000 4.540662 2.728062 4.584751 4.696314 5.469716 4.524301 3.785281 2.433782 4.950817 2.782088 1.390497 6.111967 4.608616 2.429056 0.000000 3.995805 1.761700 4.847994 5.133450 5.415567 5.130546 4.277063 2.786962 5.247962 2.387373 2.390349 6.213192 4.820251 1.389660 1.390168 0.000000 4.156589 8.099617 6.094078 5.131923 2.403018 3.804877 4.504669 4.977621 2.403287 4.867874 6.005436 1.390619 2.719052 5.809977 6.806543 6.700714 0.000000 4.490162 7.519362 6.732478 5.841824 1.339322 4.252280 4.967835 5.090566 2.739174 4.886892 5.907629 2.393879 2.289463 5.552387 6.484351 6.307367 1.392964 0.000000 4.292012 7.735643 1.432713 2.313365 7.654917 4.701646 3.466588 4.095195 5.617840 4.458732 4.974999 5.783993 6.664663 5.539429 5.962601 6.185903 6.924615 7.746807 0.000000 4.772530 6.687976 4.242735 3.104056 3.994100 1.094790 2.129118 2.804277 2.147439 3.978796 2.978570 3.394035 2.665539 4.980660 4.213881 5.052171 4.531001 4.724760 5.375236 0.000000 4.647678 7.879388 3.852921 2.462203 4.531731 1.091476 2.132137 3.474471 2.156325 4.462607 4.169780 2.716197 3.375752 5.734495 5.506102 6.147990 4.077806 4.780469 4.630490 1.769867 0.000000 4.888907 4.869311 3.859314 3.536907 5.415792 3.160429 2.678180 2.145312 4.129527 3.379213 1.083897 5.394804 4.203261 3.871412 2.141469 3.373340 6.412510 6.374112 5.165450 2.618147 3.943007 0.000000 3.949235 8.446726 4.688494 3.565284 3.878569 2.751607 3.366281 4.402104 2.155244 4.665846 5.546371 1.085101 3.380026 5.938185 6.662191 6.806190 2.156612 3.386532 5.274266 3.743504 2.546693 5.761111 0.000000 4.541647 5.663116 5.579857 4.708544 2.064181 2.741280 3.460646 3.224426 2.153409 3.712107 3.338065 3.378719 1.086724 4.251942 3.928973 4.330753 3.805438 3.258850 6.892891 2.455239 3.694609 3.550246 4.289860 0.000000 2.834377 2.862253 4.947860 5.349377 5.275837 5.618289 4.687951 3.416132 5.347597 2.154584 3.869085 5.870963 5.036955 1.081597 3.409707 2.156424 6.079429 5.773565 6.101965 5.927607 6.561305 4.952952 6.414182 4.988480 0.000000 5.622844 2.873295 5.435498 5.540260 6.188345 5.261220 4.647466 3.414198 5.763868 3.864359 2.154350 7.004181 5.329617 3.408486 1.082274 2.154662 7.702139 7.300490 6.771348 4.765169 6.210443 2.474324 7.575050 4.502200 4.302650 0.000000 4.667314 8.965791 6.681982 5.769202 3.371553 4.694508 5.319223 5.865875 3.396124 5.654466 6.977523 2.160608 3.802116 6.601468 7.781877 7.595725 1.083798 2.152663 7.349352 5.497227 4.810671 7.404554 2.505073 4.888100 6.759630 8.710161 0.000000 5.189955 8.011837 7.699036 6.870432 2.065738 5.337275 6.011296 6.036670 3.824788 5.683630 6.826844 3.385439 3.259235 6.192568 7.273727 6.967899 2.156880 1.085962 8.692460 5.782100 5.854204 7.345306 4.297019 4.123771 6.261910 8.068562 2.488275 0.000000 5.218690 8.412196 2.089659 2.584667 8.166121 4.856938 3.799498 4.617326 5.968464 5.231337 5.327426 6.197483 7.080502 6.336193 6.411011 6.834742 7.440048 8.301621 1.094151 5.424889 4.607698 5.296098 5.618625 7.252909 6.997397 7.117000 7.884593 9.294802 0.000000 4.138499 8.281436 2.088455 2.604436 7.560042 4.845127 3.766537 4.530903 5.552318 4.721332 5.606599 5.450576 6.686243 5.881503 6.617749 6.714555 6.509505 7.462207 1.094087 5.680717 4.673900 5.868735 4.814576 7.080428 6.328926 7.507427 6.788637 8.358349 1.793497 0.000000 4.624045 7.630596 2.017307 3.226619 8.358140 5.596147 4.239328 4.559260 6.468048 4.738675 5.333937 6.666733 7.407579 5.615338 6.126009 6.231836 7.732946 8.482453 1.090686 6.211791 5.634869 5.612648 6.219360 7.578018 6.082182 6.898583 8.150941 9.388436 1.788152 1.787475 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3700902 0.2543157 0.1895698 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= 1.17D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.67D-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= 968 968 968 968 968 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06857844489 -1646.12480238410 -0.056223939211 -1646.12474278426 0.000059599836 -1646.12514751727 -0.000404733004 -1646.12518395977 -0.000036442502 -1646.12518701824 -0.000003058472 -1646.12518731876 -0.000000300519 -1646.12518733902 -0.000000020263 -1646.12518734223 -0.000000003202 -1646.12518734267 -0.000000000449 -1646.12518734245 0.000000000224 -1646.12518734257 -0.000000000121 -1646.12518734 12 1.640528408855e+03 -7.151108292896e+03 2.227117168012e+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. PT23968.300S Thu Nov 25 08:25:23 2021 GINC-DEPAZ13 PAULAPLA 25-Nov-2021 0 Single Point pyrifenox_Z CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1251873 RMSD=6.644e-09 Dipole=0.7951993,-1.0912977,0.5997722 Quadrupole=1.3273871,-6.6682026,5.3408155,0.7614301,-4.9806462,-2.4267154 PG=C01 [X(C14H12Cl2N2O1)] 0 0.4065150193 -0.375807695 -2.0082605353 0 -4.5409828968 0.9422611391 -0.2612354582 0 0.4486437181 -3.1749245504 -0.1769740204 0 1.3875339856 -2.4349354017 0.5495081101 0 1.62707343 3.1625070015 0.456635902 0 1.869058614 -0.4043940728 1.7153778994 0 0.9469404663 -1.2899181058 0.9074556735 0 -0.4103627889 -0.7651495811 0.583129024 0 2.1956886413 0.8695841751 0.963946293 0 -0.7610295393 -0.3173419079 -0.6937846165 0 -1.3643584963 -0.6602845954 1.5997027927 0 3.2381593416 0.9192378259 0.0373029586 0 1.4256189018 2.0231922033 1.1304534501 0 -2.020256212 0.2078523416 -0.966704124 0 -2.6336574323 -0.147164485 1.3566586739 0 -2.9420937025 0.281179699 0.0705967353 0 3.4656418926 2.0973322247 -0.6656677503 0 2.633156108 3.1883783298 -0.4270563838 0 1.048901222 -4.3917999084 -0.6369423789 0 1.3734991876 -0.1590324478 2.6602497217 0 2.780333242 -0.9596997157 1.9445828809 0 -1.1078256106 -0.9920926061 2.5991660738 0 3.8569119564 0.0443599629 -0.1335142151 0 0.6044274476 2.0244402907 1.8422197933 0 -2.2704503588 0.5543789033 -1.9602701364 0 -3.3638798403 -0.0793694033 2.1525838479 0 4.2680039885 2.1719354734 -1.3904214711 0 2.779849527 4.1202533778 -0.9650196038 0 1.3985542236 -4.9965424592 0.2051957913 0 1.8783385472 -4.1818005097 -1.3188229648 0 0.2576012095 -4.9207175783 -1.169564394