Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization pyrifenox_E CONF16 octanol EM64L-G16RevC.01 23-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-2873857/Gau-2270.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873857/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF16/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_E CONF16 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 1.7267 1.728 1.3588 1.4147 1.269 1.3259 1.3271 1.5074 1.5061 1.0911 1.0894 1.4808 1.3941 1.3931 1.3899 1.3913 1.3874 1.3831 1.0827 1.3848 1.0836 1.085 1.3838 1.0812 1.3855 1.0809 1.3857 1.0814 1.0843 1.0924 1.0884 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 110.0249 113.5563 117.9619 108.141 109.4917 111.2693 109.9313 110.7169 107.2871 126.226 115.9198 117.6885 122.8138 119.4762 117.6809 121.634 120.9474 117.3292 120.9271 117.5255 121.5213 121.9638 119.2605 118.7717 119.225 120.5317 120.2431 123.9152 116.3091 119.7757 118.8965 120.3692 120.7335 118.6508 120.328 121.0212 119.0698 119.6533 121.2753 118.4975 121.1606 120.3419 123.0637 116.634 120.3006 111.9174 106.1581 111.7558 108.9067 109.1268 108.8648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -177.1363 -61.1362 -179.8354 61.6047 2.0755 177.2624 -0.3838 179.7416 0.9146 -179.5637 90.3436 -84.7675 -149.8874 35.0015 -31.4597 153.4292 80.497 -95.9705 -38.9951 144.5374 -157.3602 26.1724 -61.6423 120.3704 113.9738 -64.0135 -0.8403 -178.9346 177.181 -0.9133 179.3493 -1.385 1.2595 -179.4748 -175.9173 4.2226 0.6726 -179.1875 176.2131 -3.9164 -0.4015 179.4689 -178.1152 1.5476 0.0415 179.7042 -0.715 179.2688 -179.9842 -0.0004 -0.1964 179.8861 179.6641 -0.2533 -179.9198 0.5395 0.4187 -179.122 -179.7497 -0.2116 0.2667 179.8047 -0.632 179.8631 179.2861 -0.2187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1630.4070551058 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= 1.22D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.16D-07 NBFU= 504 Berny optimization. local minimum Step number 17 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00568 0.01031 0.01425 0.01571 0.01793 0.01926 0.02014 0.02220 0.02228 0.02250 0.02257 0.02276 0.02281 0.02286 0.02294 0.02298 0.02302 0.02334 0.02353 0.02409 0.02668 0.02960 0.04348 0.05533 0.06770 0.09551 0.10245 0.10784 0.13210 0.15010 0.15745 0.15966 0.15997 0.16001 0.16004 0.16008 0.16015 0.16033 0.16357 0.19003 0.21600 0.21951 0.22428 0.22915 0.23294 0.23680 0.24268 0.24909 0.24949 0.25042 0.25710 0.26466 0.29040 0.31063 0.31758 0.32465 0.32820 0.34535 0.34599 0.34741 0.34869 0.35000 0.35418 0.35474 0.35583 0.35677 0.35810 0.35866 0.35916 0.36235 0.40308 0.43284 0.43691 0.43836 0.45237 0.45833 0.47400 0.47645 0.47979 0.48289 0.49785 0.51898 0.52673 0.59132 0.60772 0.89706 -1.34029511e-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 3.32564 3.32933 2.64512 2.70975 2.41401 2.52730 2.53311 2.86302 2.86236 2.06611 2.05725 2.81965 2.64420 2.64429 2.63620 2.64209 2.63216 2.62616 2.04865 2.63016 2.04999 2.05347 2.62467 2.04399 2.62837 2.04518 2.63043 2.04801 2.05206 2.06732 2.06125 2.06684 1.90824 1.97922 2.05133 1.91557 1.88736 1.92162 1.91386 1.93321 1.89148 2.21389 2.02126 2.04747 2.14308 2.08298 2.05596 2.12896 2.10122 2.05159 2.10729 2.05029 2.12541 2.12498 2.07554 2.08264 2.07960 2.09840 2.10518 2.16389 2.03216 2.08713 2.06605 2.10560 2.11151 2.06826 2.10728 2.10764 2.07361 2.08401 2.12555 2.07074 2.11406 2.09839 2.14920 2.03154 2.10244 1.93443 1.83847 1.93283 1.91770 1.92092 1.91799 3.13392 -1.07680 3.13313 1.06037 0.00458 3.10900 -0.00799 3.12985 0.00826 -3.13518 1.88778 -1.21615 -2.30824 0.87102 -0.24464 2.93462 1.56911 -1.51391 -0.50178 2.69840 -2.58858 0.61160 -1.27649 1.91816 1.83163 -1.25691 0.01387 -3.10587 3.10318 -0.01656 3.11136 -0.03818 0.02018 -3.12936 -3.08373 0.05244 0.00087 3.13704 3.08909 -0.04864 0.00354 -3.13419 -3.11547 0.01933 0.00495 3.13976 -0.01205 3.13025 3.13752 -0.00337 -0.00057 3.13976 -3.13671 0.00361 3.14116 0.00377 0.00638 -3.13101 -3.13767 -0.00031 0.00322 3.14058 -0.00416 3.13936 3.13869 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00008 0.00002 0.00002 0.00001 -0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00006 -0.00006 -0.00008 -0.00004 -0.00006 0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00009 0.00000 0.00000 0.00000 -0.00005 -0.00009 0.00001 0.00002 -0.00001 -0.00001 -0.00023 -0.00019 -0.00021 -0.00017 -0.00020 -0.00016 -0.00008 -0.00010 -0.00011 -0.00014 -0.00011 -0.00013 0.00013 0.00010 0.00009 0.00006 -0.00004 -0.00005 -0.00001 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 3.32564 3.32933 2.64512 2.70976 2.41401 2.52730 2.53311 2.86302 2.86237 2.06611 2.05726 2.81965 2.64420 2.64429 2.63621 2.64209 2.63216 2.62616 2.04865 2.63015 2.04999 2.05347 2.62466 2.04399 2.62837 2.04518 2.63043 2.04801 2.05206 2.06732 2.06125 2.06684 1.90824 1.97921 2.05133 1.91556 1.88738 1.92161 1.91387 1.93320 1.89148 2.21387 2.02126 2.04750 2.14309 2.08297 2.05596 2.12897 2.10122 2.05158 2.10730 2.05028 2.12541 2.12498 2.07553 2.08264 2.07960 2.09840 2.10517 2.16389 2.03216 2.08713 2.06605 2.10560 2.11151 2.06826 2.10728 2.10764 2.07361 2.08401 2.12555 2.07074 2.11406 2.09839 2.14920 2.03155 2.10244 1.93442 1.83848 1.93283 1.91770 1.92092 1.91799 3.13401 -1.07680 3.13313 1.06037 0.00453 3.10891 -0.00798 3.12987 0.00825 -3.13520 1.88755 -1.21634 -2.30844 0.87085 -0.24484 2.93446 1.56902 -1.51401 -0.50189 2.69826 -2.58868 0.61147 -1.27636 1.91825 1.83172 -1.25685 0.01383 -3.10592 3.10318 -0.01658 3.11140 -0.03814 0.02019 -3.12935 -3.08376 0.05242 0.00087 3.13704 3.08911 -0.04863 0.00354 -3.13420 -3.11547 0.01933 0.00497 3.13977 -0.01204 3.13025 3.13754 -0.00336 -0.00056 3.13976 -3.13672 0.00361 3.14116 0.00377 0.00639 -3.13101 -3.13769 -0.00032 0.00321 3.14058 -0.00416 3.13936 3.13869 -0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001161 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.699725e-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 1.7599 1.7618 1.3997 1.4339 1.2774 1.3374 1.3405 1.515 1.5147 1.0933 1.0887 1.4921 1.3992 1.3993 1.395 1.3981 1.3929 1.3897 1.0841 1.3918 1.0848 1.0866 1.3889 1.0816 1.3909 1.0823 1.392 1.0838 1.0859 1.094 1.0908 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.334 113.4007 117.5323 109.754 108.1375 110.1008 109.656 110.765 108.3739 126.8464 115.8099 117.3116 122.7892 119.3461 117.7979 121.9805 120.3912 117.5472 120.7389 117.4729 121.777 121.7524 118.9194 119.3266 119.1522 120.2293 120.6177 123.982 116.4341 119.5835 118.3761 120.6421 120.9807 118.5025 120.7385 120.7591 118.8093 119.4051 121.7851 118.6446 121.1265 120.2289 123.14 116.3988 120.4611 110.8345 105.3368 110.743 109.8762 110.0605 109.8928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 179.5606 -61.6962 179.5151 60.7545 0.2622 178.1323 -0.4577 179.3273 0.4733 -179.6328 108.1618 -69.6802 -132.2522 49.9058 -14.0168 168.1411 89.9031 -86.7404 -28.7497 154.6068 -148.3145 35.042 -73.1373 109.9024 104.9445 -72.0158 0.7947 -177.9534 177.7994 -0.9486 178.2678 -2.1875 1.1564 -179.2989 -176.6846 3.0044 0.05 179.739 176.992 -2.7866 0.203 -179.5757 -178.5035 1.1077 0.2837 179.8948 -0.6902 179.3499 179.7669 -0.193 -0.0326 179.8948 -179.7204 0.2071 179.9752 0.216 0.3655 -179.3938 -179.7755 -0.0176 0.1843 179.9422 -0.2384 179.8719 179.8335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0345286528 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 5.342723 0.000000 4.120671 7.995731 0.000000 3.147381 6.667717 1.358782 0.000000 4.751933 8.998759 4.466993 4.794805 0.000000 4.098780 6.802279 2.703431 2.478641 3.762734 0.000000 3.093158 5.993209 2.198870 1.269043 4.463857 1.507384 0.000000 2.720216 4.513037 3.561937 2.333657 5.318668 2.557191 1.480769 0.000000 3.834887 7.164061 3.349646 3.247574 2.398397 1.506115 2.440149 3.244129 0.000000 1.726707 3.974864 4.292398 3.032293 5.482319 3.612418 2.524630 1.394143 3.819762 0.000000 3.992904 3.975411 4.553486 3.402468 6.371706 3.170428 2.482609 1.393061 4.096191 2.385093 0.000000 3.730078 6.535872 4.549070 4.154466 2.772481 2.529015 3.194746 3.406639 1.389860 3.640597 4.141120 0.000000 4.360774 8.393124 3.353158 3.708647 1.325864 2.521791 3.327548 4.365479 1.391335 4.801767 5.362368 2.375523 0.000000 2.668464 2.687811 5.644158 4.343523 6.625572 4.791626 3.798488 2.427152 4.980872 1.387413 2.767182 4.526319 6.042963 0.000000 4.499151 2.697128 5.844325 4.609759 7.388189 4.464253 3.769349 2.427623 5.200028 2.773672 1.383053 4.946388 6.503198 2.413505 0.000000 3.958068 1.727989 6.285436 4.971651 7.483689 5.121989 4.265249 2.785064 5.557668 2.386457 2.381163 5.098232 6.779556 1.383765 1.385489 0.000000 4.168645 7.304528 5.443022 5.167833 2.384990 3.788485 4.386684 4.582370 2.393470 4.504631 5.409080 1.384777 2.704908 5.281000 6.083674 6.013543 0.000000 4.638483 8.502502 5.361202 5.394229 1.327143 4.227965 4.868265 5.384135 2.724524 5.332410 6.371148 2.380948 2.273617 6.275752 7.192036 7.135515 1.385716 0.000000 4.672065 8.808317 1.414746 2.272514 5.337257 4.113884 3.425366 4.601407 4.636889 5.112363 5.629258 5.787512 4.412916 6.414543 6.834237 7.154954 6.538562 6.297751 0.000000 4.677802 6.432197 3.675421 3.286238 4.492400 1.091065 2.135456 2.668103 2.139898 3.834111 2.792020 2.713349 3.346079 4.789631 3.995964 4.839806 4.067864 4.754628 5.078255 0.000000 4.918949 7.773002 2.426092 2.709547 3.978870 1.089444 2.156507 3.441301 2.148525 4.555117 3.974339 3.395792 2.660106 5.778038 5.325821 6.082171 4.529190 4.714710 3.795088 1.756061 0.000000 4.859593 4.824517 4.543190 3.600005 6.601055 3.036538 2.673329 2.141805 4.226825 3.369428 1.082713 4.478249 5.474853 3.849861 2.127582 3.359148 5.832356 6.731515 5.680291 2.463634 3.625702 0.000000 3.845641 5.658757 5.026082 4.393313 3.856011 2.753675 3.265258 3.056213 2.153148 3.308601 3.497912 1.083585 3.370128 3.949439 4.116732 4.303272 2.145530 3.369905 6.305687 2.561246 3.751780 3.887239 0.000000 4.891247 9.047828 2.851080 3.587920 2.051924 2.728267 3.482136 4.760862 2.147665 5.340767 5.746756 3.366447 1.085021 6.662592 6.995516 7.374938 3.789517 3.240454 3.791746 3.659216 2.442505 5.731380 4.281040 0.000000 2.796960 2.836034 6.353560 5.087902 7.017591 5.667626 4.669957 3.404496 5.660165 2.147212 3.848281 5.085823 6.605503 1.081152 3.393886 2.147745 5.603875 6.554153 7.002267 5.742004 6.661906 4.930954 4.581570 7.275002 0.000000 5.579997 2.856031 6.662959 5.483849 8.262774 5.170317 4.625116 3.403190 6.001854 3.854579 2.142663 5.743209 7.342258 3.395358 1.080924 2.152109 6.905268 8.059020 7.669840 4.537151 5.952981 2.450049 4.841642 7.810241 4.290380 0.000000 4.582465 7.157779 6.422840 6.019964 3.352434 4.677289 5.185532 5.121933 3.384142 4.858870 5.834038 2.153352 3.785604 5.379394 6.289247 6.071177 1.081447 2.145641 7.503890 4.804738 5.495210 6.343540 2.490154 4.869763 5.566104 7.066730 0.000000 5.328496 9.225189 6.300293 6.366641 2.056013 5.311097 5.906138 6.367272 3.808470 6.178678 7.370909 3.370797 3.241855 7.035495 8.117363 7.953151 2.147569 1.084293 7.127167 5.827290 5.770660 7.776850 4.277437 4.102984 7.185732 8.991342 2.479087 0.000000 5.133481 8.777021 2.085341 2.577166 6.354120 4.644151 3.777388 4.790094 5.403972 5.355836 5.655152 6.520618 5.360077 6.556693 6.801195 7.178436 7.383701 7.263932 1.092416 5.484871 4.324670 5.651938 6.905647 4.763668 7.176856 7.563367 8.316470 8.126809 0.000000 5.570657 9.820609 2.010767 3.187018 5.405055 4.583892 4.202047 5.504462 5.015811 6.077808 6.499338 6.267314 4.543295 7.412310 7.761535 8.143960 6.935824 6.515962 1.088414 5.566993 4.049989 6.447260 6.893283 3.717751 8.005493 8.568089 7.954385 7.293251 1.774417 0.000000 4.186099 8.729492 2.083377 2.578400 5.247873 4.577342 3.749920 4.745138 4.835170 4.953864 5.924476 5.832862 4.530248 6.220506 7.023061 7.132074 6.417390 6.117354 1.092387 5.585015 4.457380 6.162436 6.392878 4.054600 6.655033 7.943270 7.324028 6.849935 1.780084 1.773930 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4783912 0.2036604 0.1747712 0 0 0 0 0 0 0 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 5.406088 0.000000 4.295571 8.094627 0.000000 3.331562 6.728406 1.399736 0.000000 4.153924 8.418225 4.955922 5.014033 0.000000 4.002137 6.836922 2.742841 2.499678 3.782883 0.000000 3.117572 6.042920 2.238617 1.277437 4.457782 1.515046 0.000000 2.751770 4.551824 3.615114 2.349029 5.071699 2.568299 1.492095 0.000000 3.628208 6.935332 3.666907 3.433184 2.415290 1.514697 2.478084 3.135292 0.000000 1.759850 4.009766 4.405744 3.129735 4.992989 3.561684 2.538809 1.399249 3.603324 0.000000 4.033900 4.014584 4.555884 3.352654 6.170876 3.246564 2.496169 1.399298 4.010129 2.396278 0.000000 3.854418 6.297034 4.941919 4.454668 2.793743 2.545317 3.328091 3.394336 1.395019 3.603906 4.026155 0.000000 3.785029 7.969208 3.735071 3.844525 1.337388 2.528207 3.281348 4.129771 1.398134 4.353867 5.211548 2.388497 0.000000 2.701641 2.718718 5.753460 4.427169 6.027639 4.758261 3.820010 2.439415 4.726297 1.392881 2.785919 4.386648 5.548409 0.000000 4.542845 2.728502 5.866952 4.585571 7.046746 4.522144 3.788261 2.436395 5.046812 2.783848 1.389705 4.745068 6.252064 2.428722 0.000000 3.994177 1.761804 6.349096 4.997580 6.963469 5.126396 4.281196 2.790031 5.326186 2.389153 2.389675 4.882927 6.373304 1.388913 1.390871 0.000000 4.202680 6.847656 5.943031 5.516763 2.403023 3.809653 4.509185 4.502614 2.403099 4.350042 5.222250 1.391820 2.719734 4.968646 5.758961 5.627883 0.000000 4.319243 7.895939 5.902643 5.708533 1.340465 4.250904 4.931771 5.198846 2.738652 4.963924 6.150713 2.394196 2.289720 5.747969 6.813115 6.615870 1.391965 0.000000 4.994189 8.913438 1.433940 2.311810 6.015532 4.172312 3.471431 4.657760 5.028180 5.288084 5.584381 6.295797 4.911340 6.577356 6.816699 7.224533 7.216382 7.050235 0.000000 4.697437 6.582668 3.593851 3.228762 4.535744 1.093339 2.126513 2.741269 2.145650 3.887929 2.924723 2.682397 3.386024 4.875822 4.136667 4.953239 4.054992 4.771954 4.993880 0.000000 4.730188 7.866623 2.335349 2.666923 4.019555 1.088651 2.148070 3.475657 2.156087 4.491970 4.133625 3.384277 2.698519 5.752639 5.471312 6.138529 4.529675 4.737557 3.726535 1.769445 0.000000 4.894955 4.868927 4.489621 3.491786 6.552184 3.165031 2.678329 2.144869 4.221906 3.379003 1.084098 4.381858 5.470628 3.870012 2.140643 3.372977 5.695761 6.622744 5.540873 2.610454 3.878925 0.000000 4.256164 5.631475 5.345937 4.689545 3.878546 2.765930 3.444784 3.194820 2.155617 3.541645 3.452382 1.084806 3.381655 4.097951 4.021491 4.296612 2.156833 3.386022 6.721994 2.493134 3.720798 3.767346 0.000000 4.138333 8.630314 3.109474 3.576986 2.064779 2.725522 3.350575 4.479044 2.153068 4.816597 5.611076 3.378706 1.086649 6.120714 6.770309 6.965046 3.806088 3.260378 4.146785 3.716337 2.505733 5.774172 4.290089 0.000000 2.827390 2.861872 6.487794 5.200458 6.306160 5.611844 4.692364 3.418003 5.375913 2.155406 3.867518 4.953627 6.026799 1.081631 3.409343 2.155368 5.271149 5.939525 7.222835 5.816405 6.592619 4.951600 4.775536 6.627685 0.000000 5.624981 2.873754 6.667857 5.439789 7.966839 5.260384 4.649891 3.416574 5.875885 3.866108 2.154076 5.515209 7.149674 3.408156 1.082262 2.155344 6.549706 7.686523 7.606835 4.700239 6.159300 2.473895 4.666897 7.670942 4.302260 0.000000 4.814745 6.694883 6.940073 6.406612 3.371907 4.701355 5.341019 5.096943 3.395707 4.822191 5.644373 2.161289 3.802766 5.161436 5.948917 5.710619 1.083760 2.151995 8.218169 4.781011 5.489630 6.168315 2.504557 4.888750 5.357546 6.655888 0.000000 4.996054 8.511732 6.878529 6.700466 2.066497 5.335613 5.971876 6.169016 3.824191 5.785948 7.123083 3.386023 3.258882 6.447597 7.686532 7.364546 2.156225 1.085902 7.956376 5.846327 5.795558 7.646236 4.296707 4.125045 6.488343 8.557653 2.488091 0.000000 5.512279 8.853951 2.090181 2.595602 6.943906 4.643538 3.785636 4.810439 5.699764 5.540937 5.528933 6.899074 5.783952 6.726855 6.712043 7.218191 7.926715 7.900330 1.093981 5.299607 4.256257 5.392341 7.180829 5.100281 7.428713 7.404886 8.885657 8.843631 0.000000 5.837660 9.924048 2.018250 3.226089 6.221003 4.643416 4.247351 5.560235 5.441359 6.229990 6.472275 6.789164 5.151692 7.557482 7.756931 8.211645 7.659403 7.368170 1.090764 5.473034 3.973651 6.338780 7.292198 4.235260 8.200096 8.525320 8.703846 8.242422 1.788285 0.000000 4.548410 8.823777 2.088865 2.586628 5.940497 4.646300 3.782813 4.787537 5.260512 5.130271 5.865317 6.460927 4.995154 6.381711 6.989866 7.190516 7.237689 6.968273 1.093727 5.557008 4.363422 6.013190 6.960777 4.264097 6.885185 7.862506 8.220217 7.793080 1.792727 1.788258 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4155158 0.2233091 0.1778189 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= 519 518 518 518 519 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 1611.6247249832 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 -0.0338284925 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 1613.9038849613 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 -0.0339280355 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 1614.6397804853 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 -0.0339770971 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 1617.2081239517 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 -0.0340872478 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 1628.9312424650 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 -0.0349200972 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 1619.7875803041 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 -0.0341592342 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 1620.0178762661 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 -0.0342236523 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 1621.2168012653 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 -0.0343228798 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 1621.4768052616 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 -0.0343492191 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 1622.9356959524 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 -0.0344615583 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 1623.5607034971 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 -0.0345068329 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 1625.8826697891 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 -0.0346789009 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 1624.1085310555 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 -0.0345432685 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 1624.2595547992 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 -0.0345512217 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 1624.2479534365 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 -0.0345469225 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 1624.2783604120 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 -0.0345482596 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= 1.18D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.03D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 519 519 519 519 519 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.64514712537 -1645.82541542575 -0.180268300375 -1646.03555898016 -0.210143554412 -1646.05006207010 -0.014503089938 -1646.05900414865 -0.008942078554 -1646.05951800838 -0.000513859731 -1646.05955618411 -0.000038175721 -1646.05956061661 -0.000004432507 -1646.05956102756 -0.000000410942 -1646.05956105014 -0.000000022581 -1646.05956105444 -0.000000004302 -1646.05956105469 -0.000000000255 -1646.05956105462 0.000000000070 -1646.05956105465 -0.000000000031 -1646.05956105468 -0.000000000030 -1646.05956105 15 1.641336608243e+03 -7.137209849819e+03 2.219442443132e+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. -7.77178608e-01 1.53403521e-01 -1.29556464e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 0.003708292 0.005626709 -0.014567297 -0.014927025 -0.003428506 0.000892703 0.016399263 0.009867670 0.003739235 -0.011236395 -0.012213523 -0.004914464 0.009753512 0.004964562 -0.006873297 0.003550222 0.000561455 0.005663481 -0.007035439 0.003108412 0.007647996 0.001525226 -0.000823512 0.001024495 0.000099422 -0.000279117 0.001678239 -0.002932661 -0.002344245 0.005518215 0.001598203 -0.000994558 0.004783234 -0.004957096 -0.000608440 0.002987352 0.006320279 -0.006791340 0.003248431 -0.003238962 0.000178378 -0.003988028 -0.000274903 -0.001401439 0.004737597 0.007126654 0.001932827 -0.000642385 -0.004288654 0.001778898 0.000279614 -0.006174474 0.007286941 -0.003574650 0.008820557 -0.006078078 -0.008781460 -0.001145424 -0.000362557 -0.000093468 0.000992461 -0.001066885 -0.001673250 0.001131012 0.000225502 0.000475539 -0.000489111 -0.001158762 0.000410660 0.000617682 -0.000996379 0.000281081 -0.000308496 0.000027529 -0.000398703 -0.000985632 -0.000476534 0.000677203 -0.001437333 0.000778076 -0.000144265 -0.000122097 0.001139193 -0.000955617 -0.001353764 -0.001304700 0.002087157 0.001465577 0.001469963 0.000978764 -0.002200898 0.001382460 -0.000504114 0.016399263 0.004833142 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.06347598207 -1646.06348138626 -0.000005404190 -1646.06348140734 -0.000000021075 -1646.06348144602 -0.000000038682 -1646.06348144826 -0.000000002236 -1646.06348144878 -0.000000000523 -1646.06348144875 0.000000000034 -1646.06348144888 -0.000000000137 -1646.06348144871 0.000000000176 -1646.06348145 9 1.640794469390e+03 -7.124570580589e+03 2.213469774674e+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) PT97394.600S Tue Nov 23 06:32:29 2021 -6.82198808e-01 4.10110133e-01 -1.65445477e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0634814 8.111E-9 1.848E-6 0.0635857,-3.8802234,3.8166376,-11.4392944,1.6738103,2.4303911 C01 [X(C14H12Cl2N2O1)] -0.2024771 -0.4422183 1.7703819 -0.000001303 -0.000000913 -0.000001060 0.000002011 -0.000003141 0.000000333 0.000002373 0.000003806 -0.000000720 -0.000002294 -0.000003152 0.000004254 -0.000003938 0.000002451 -0.000001375 -0.000002312 -0.000003266 -0.000000896 0.000004186 0.000002763 0.000002626 -0.000000961 0.000000456 -0.000002706 -0.000001537 0.000000890 -0.000000470 -0.000000996 -0.000000992 0.000001630 0.000001227 -0.000000948 0.000000757 -0.000001016 0.000002958 -0.000004330 -0.000000566 -0.000001713 0.000001900 0.000000909 -0.000002846 -0.000000187 0.000002908 -0.000001159 0.000000751 -0.000000187 -0.000001921 -0.000000365 -0.000002342 -0.000001495 0.000001128 -0.000000084 -0.000000677 -0.000002067 0.000001453 0.000002856 -0.000000126 0.000001668 0.000001127 0.000001604 0.000000505 0.000002458 -0.000000671 0.000001222 0.000000332 0.000000489 -0.000001407 -0.000000218 -0.000000340 -0.000000626 0.000001471 -0.000000430 0.000000477 -0.000002542 0.000000328 0.000001270 -0.000001128 0.000000510 -0.000002562 -0.000001246 -0.000001009 -0.000003234 -0.000000111 -0.000000620 0.000001908 0.000002184 0.000000618 0.000001492 0.000002416 0.000000040 0.000001755 0.000001300 0.000000407 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-BELVIS12 PAULAPLA Optimization pyrifenox_E CONF16 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_E CONF16 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_E/octanol/CONF16/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 1.7599 1.7618 1.3997 1.4339 1.2774 1.3374 1.3405 1.515 1.5147 1.0933 1.0887 1.4921 1.3992 1.3993 1.395 1.3981 1.3929 1.3897 1.0841 1.3918 1.0848 1.0866 1.3889 1.0816 1.3909 1.0823 1.392 1.0838 1.0859 1.094 1.0908 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.334 113.4007 117.5323 109.754 108.1375 110.1008 109.656 110.765 108.3739 126.8464 115.8099 117.3116 122.7892 119.3461 117.7979 121.9805 120.3912 117.5472 120.7389 117.4729 121.777 121.7524 118.9194 119.3266 119.1522 120.2293 120.6177 123.982 116.4341 119.5835 118.3761 120.6421 120.9807 118.5025 120.7385 120.7591 118.8093 119.4051 121.7851 118.6446 121.1265 120.2289 123.14 116.3988 120.4611 110.8345 105.3368 110.743 109.8762 110.0605 109.8928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 179.5606 -61.6962 179.5151 60.7545 0.2622 178.1323 -0.4577 179.3273 0.4733 -179.6328 108.1618 -69.6802 -132.2522 49.9058 -14.0168 168.1411 89.9031 -86.7404 -28.7497 154.6068 -148.3145 35.042 -73.1373 109.9024 104.9445 -72.0158 0.7947 -177.9534 177.7994 -0.9486 178.2678 -2.1875 1.1564 -179.2989 -176.6846 3.0044 0.05 179.739 176.992 -2.7866 0.203 -179.5757 -178.5035 1.1077 0.2837 179.8948 -0.6902 179.3499 179.7669 -0.193 -0.0326 179.8948 -179.7204 0.2071 179.9752 0.216 0.3655 -179.3938 -179.7755 -0.0176 0.1843 179.9422 -0.2384 179.8719 179.8335 -0.0562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00230 0.00309 0.00485 0.00678 0.01475 0.01517 0.01556 0.01674 0.01711 0.01751 0.01878 0.02067 0.02299 0.02422 0.02461 0.02508 0.02752 0.02794 0.02968 0.02997 0.03357 0.03520 0.03837 0.04871 0.05278 0.05608 0.07957 0.08380 0.08413 0.10802 0.11318 0.11832 0.11847 0.12260 0.12337 0.12883 0.12952 0.13292 0.15408 0.15429 0.17383 0.17520 0.17825 0.18026 0.18260 0.18647 0.19038 0.19466 0.19651 0.19720 0.20718 0.22650 0.22677 0.23763 0.25057 0.25462 0.27852 0.28674 0.29580 0.31885 0.32644 0.33067 0.33217 0.33663 0.34032 0.34306 0.34989 0.35029 0.35152 0.35598 0.35729 0.35861 0.36236 0.36391 0.37969 0.41702 0.41734 0.43262 0.43963 0.46336 0.46535 0.47048 0.47533 0.49166 0.50554 0.53880 0.73390 Angle between quadratic step and forces= 71.96 degrees. 1 2 0.00036650 0.00000004 0.00000002 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 3.32564 3.32933 2.64512 2.70975 2.41401 2.52730 2.53311 2.86302 2.86236 2.06611 2.05725 2.81965 2.64420 2.64429 2.63620 2.64209 2.63216 2.62616 2.04865 2.63016 2.04999 2.05347 2.62467 2.04399 2.62837 2.04518 2.63043 2.04801 2.05206 2.06732 2.06125 2.06684 1.90824 1.97922 2.05133 1.91557 1.88736 1.92162 1.91386 1.93321 1.89148 2.21389 2.02126 2.04747 2.14308 2.08298 2.05596 2.12896 2.10122 2.05159 2.10729 2.05029 2.12541 2.12498 2.07554 2.08264 2.07960 2.09840 2.10518 2.16389 2.03216 2.08713 2.06605 2.10560 2.11151 2.06826 2.10728 2.10764 2.07361 2.08401 2.12555 2.07074 2.11406 2.09839 2.14920 2.03154 2.10244 1.93443 1.83847 1.93283 1.91770 1.92092 1.91799 3.13392 -1.07680 3.13313 1.06037 0.00458 3.10900 -0.00799 3.12985 0.00826 -3.13518 1.88778 -1.21615 -2.30824 0.87102 -0.24464 2.93462 1.56911 -1.51391 -0.50178 2.69840 -2.58858 0.61160 -1.27649 1.91816 1.83163 -1.25691 0.01387 -3.10587 3.10318 -0.01656 3.11136 -0.03818 0.02018 -3.12936 -3.08373 0.05244 0.00087 3.13704 3.08909 -0.04864 0.00354 -3.13419 -3.11547 0.01933 0.00495 3.13976 -0.01205 3.13025 3.13752 -0.00337 -0.00057 3.13976 -3.13671 0.00361 3.14116 0.00377 0.00638 -3.13101 -3.13767 -0.00031 0.00322 3.14058 -0.00416 3.13936 3.13869 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00015 0.00004 0.00003 0.00004 -0.00004 -0.00008 0.00001 0.00002 -0.00001 -0.00002 -0.00023 -0.00019 -0.00019 -0.00015 -0.00019 -0.00015 -0.00021 -0.00024 -0.00026 -0.00028 -0.00024 -0.00026 0.00015 0.00012 0.00012 0.00008 -0.00006 -0.00006 -0.00003 -0.00003 0.00005 0.00005 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00015 0.00004 0.00003 0.00004 -0.00004 -0.00008 0.00001 0.00002 -0.00001 -0.00002 -0.00023 -0.00019 -0.00019 -0.00015 -0.00019 -0.00015 -0.00021 -0.00024 -0.00026 -0.00028 -0.00024 -0.00026 0.00015 0.00012 0.00012 0.00008 -0.00006 -0.00006 -0.00003 -0.00003 0.00005 0.00005 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 3.32564 3.32932 2.64513 2.70975 2.41401 2.52731 2.53310 2.86301 2.86237 2.06611 2.05726 2.81965 2.64420 2.64429 2.63621 2.64209 2.63216 2.62616 2.04865 2.63015 2.04999 2.05347 2.62466 2.04399 2.62837 2.04518 2.63044 2.04801 2.05206 2.06732 2.06125 2.06684 1.90824 1.97920 2.05133 1.91557 1.88738 1.92162 1.91388 1.93319 1.89147 2.21387 2.02125 2.04750 2.14309 2.08298 2.05596 2.12898 2.10121 2.05158 2.10730 2.05028 2.12541 2.12498 2.07553 2.08264 2.07960 2.09840 2.10517 2.16389 2.03215 2.08713 2.06605 2.10560 2.11151 2.06826 2.10729 2.10764 2.07361 2.08401 2.12555 2.07074 2.11406 2.09839 2.14920 2.03155 2.10244 1.93443 1.83848 1.93283 1.91770 1.92092 1.91799 3.13408 -1.07677 3.13316 1.06040 0.00454 3.10892 -0.00798 3.12987 0.00825 -3.13520 1.88755 -1.21634 -2.30842 0.87087 -0.24483 2.93447 1.56889 -1.51414 -0.50204 2.69812 -2.58882 0.61133 -1.27633 1.91827 1.83174 -1.25683 0.01381 -3.10593 3.10316 -0.01658 3.11141 -0.03813 0.02020 -3.12934 -3.08376 0.05242 0.00087 3.13704 3.08912 -0.04862 0.00354 -3.13420 -3.11546 0.01934 0.00497 3.13976 -0.01204 3.13025 3.13753 -0.00336 -0.00056 3.13976 -3.13671 0.00361 3.14117 0.00378 0.00639 -3.13100 -3.13769 -0.00032 0.00321 3.14057 -0.00416 3.13936 3.13869 -0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001319 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.231716e-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 1.7599 1.7618 1.3997 1.4339 1.2774 1.3374 1.3405 1.515 1.5147 1.0933 1.0887 1.4921 1.3992 1.3993 1.395 1.3981 1.3929 1.3897 1.0841 1.3918 1.0848 1.0866 1.3889 1.0816 1.3909 1.0823 1.392 1.0838 1.0859 1.094 1.0908 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.334 113.4007 117.5323 109.754 108.1375 110.1008 109.656 110.765 108.3739 126.8464 115.8099 117.3116 122.7892 119.3461 117.7979 121.9805 120.3912 117.5472 120.7389 117.4729 121.777 121.7524 118.9194 119.3266 119.1522 120.2293 120.6177 123.982 116.4341 119.5835 118.3761 120.6421 120.9807 118.5025 120.7385 120.7591 118.8093 119.4051 121.7851 118.6446 121.1265 120.2289 123.14 116.3988 120.4611 110.8345 105.3368 110.743 109.8762 110.0605 109.8928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 179.5606 -61.6962 179.5151 60.7545 0.2622 178.1323 -0.4577 179.3273 0.4733 -179.6328 108.1618 -69.6802 -132.2522 49.9058 -14.0168 168.1411 89.9031 -86.7404 -28.7497 154.6068 -148.3145 35.042 -73.1373 109.9024 104.9445 -72.0158 0.7947 -177.9534 177.7994 -0.9486 178.2678 -2.1875 1.1564 -179.2989 -176.6846 3.0044 0.05 179.739 176.992 -2.7866 0.203 -179.5757 -178.5035 1.1077 0.2837 179.8948 -0.6902 179.3499 179.7669 -0.193 -0.0326 179.8948 -179.7204 0.2071 179.9752 0.216 0.3655 -179.3938 -179.7755 -0.0176 0.1843 179.9422 -0.2384 179.8719 179.8335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1624.2783604120 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 -0.0345482596 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.406088 0.000000 4.295571 8.094627 0.000000 3.331562 6.728406 1.399736 0.000000 4.153924 8.418225 4.955922 5.014033 0.000000 4.002137 6.836922 2.742841 2.499678 3.782883 0.000000 3.117572 6.042920 2.238617 1.277437 4.457782 1.515046 0.000000 2.751770 4.551824 3.615114 2.349029 5.071699 2.568299 1.492095 0.000000 3.628208 6.935332 3.666907 3.433184 2.415290 1.514697 2.478084 3.135292 0.000000 1.759850 4.009766 4.405744 3.129735 4.992989 3.561684 2.538809 1.399249 3.603324 0.000000 4.033900 4.014584 4.555884 3.352654 6.170876 3.246564 2.496169 1.399298 4.010129 2.396278 0.000000 3.854418 6.297034 4.941919 4.454668 2.793743 2.545317 3.328091 3.394336 1.395019 3.603906 4.026155 0.000000 3.785029 7.969208 3.735071 3.844525 1.337388 2.528207 3.281348 4.129771 1.398134 4.353867 5.211548 2.388497 0.000000 2.701641 2.718718 5.753460 4.427169 6.027639 4.758261 3.820010 2.439415 4.726297 1.392881 2.785919 4.386648 5.548409 0.000000 4.542845 2.728502 5.866952 4.585571 7.046746 4.522144 3.788261 2.436395 5.046812 2.783848 1.389705 4.745068 6.252064 2.428722 0.000000 3.994177 1.761804 6.349096 4.997580 6.963469 5.126396 4.281196 2.790031 5.326186 2.389153 2.389675 4.882927 6.373304 1.388913 1.390871 0.000000 4.202680 6.847656 5.943031 5.516763 2.403023 3.809653 4.509185 4.502614 2.403099 4.350042 5.222250 1.391820 2.719734 4.968646 5.758961 5.627883 0.000000 4.319243 7.895939 5.902643 5.708533 1.340465 4.250904 4.931771 5.198846 2.738652 4.963924 6.150713 2.394196 2.289720 5.747969 6.813115 6.615870 1.391965 0.000000 4.994189 8.913438 1.433940 2.311810 6.015532 4.172312 3.471431 4.657760 5.028180 5.288084 5.584381 6.295797 4.911340 6.577356 6.816699 7.224533 7.216382 7.050235 0.000000 4.697437 6.582668 3.593851 3.228762 4.535744 1.093339 2.126513 2.741269 2.145650 3.887929 2.924723 2.682397 3.386024 4.875822 4.136667 4.953239 4.054992 4.771954 4.993880 0.000000 4.730188 7.866623 2.335349 2.666923 4.019555 1.088651 2.148070 3.475657 2.156087 4.491970 4.133625 3.384277 2.698519 5.752639 5.471312 6.138529 4.529675 4.737557 3.726535 1.769445 0.000000 4.894955 4.868927 4.489621 3.491786 6.552184 3.165031 2.678329 2.144869 4.221906 3.379003 1.084098 4.381858 5.470628 3.870012 2.140643 3.372977 5.695761 6.622744 5.540873 2.610454 3.878925 0.000000 4.256164 5.631475 5.345937 4.689545 3.878546 2.765930 3.444784 3.194820 2.155617 3.541645 3.452382 1.084806 3.381655 4.097951 4.021491 4.296612 2.156833 3.386022 6.721994 2.493134 3.720798 3.767346 0.000000 4.138333 8.630314 3.109474 3.576986 2.064779 2.725522 3.350575 4.479044 2.153068 4.816597 5.611076 3.378706 1.086649 6.120714 6.770309 6.965046 3.806088 3.260378 4.146785 3.716337 2.505733 5.774172 4.290089 0.000000 2.827390 2.861872 6.487794 5.200458 6.306160 5.611844 4.692364 3.418003 5.375913 2.155406 3.867518 4.953627 6.026799 1.081631 3.409343 2.155368 5.271149 5.939525 7.222835 5.816405 6.592619 4.951600 4.775536 6.627685 0.000000 5.624981 2.873754 6.667857 5.439789 7.966839 5.260384 4.649891 3.416574 5.875885 3.866108 2.154076 5.515209 7.149674 3.408156 1.082262 2.155344 6.549706 7.686523 7.606835 4.700239 6.159300 2.473895 4.666897 7.670942 4.302260 0.000000 4.814745 6.694883 6.940073 6.406612 3.371907 4.701355 5.341019 5.096943 3.395707 4.822191 5.644373 2.161289 3.802766 5.161436 5.948917 5.710619 1.083760 2.151995 8.218169 4.781011 5.489630 6.168315 2.504557 4.888750 5.357546 6.655888 0.000000 4.996054 8.511732 6.878529 6.700466 2.066497 5.335613 5.971876 6.169016 3.824191 5.785948 7.123083 3.386023 3.258882 6.447597 7.686532 7.364546 2.156225 1.085902 7.956376 5.846327 5.795558 7.646236 4.296707 4.125045 6.488343 8.557653 2.488091 0.000000 5.512279 8.853951 2.090181 2.595602 6.943906 4.643538 3.785636 4.810439 5.699764 5.540937 5.528933 6.899074 5.783952 6.726855 6.712043 7.218191 7.926715 7.900330 1.093981 5.299607 4.256257 5.392341 7.180829 5.100281 7.428713 7.404886 8.885657 8.843631 0.000000 5.837660 9.924048 2.018250 3.226089 6.221003 4.643416 4.247351 5.560235 5.441359 6.229990 6.472275 6.789164 5.151692 7.557482 7.756931 8.211645 7.659403 7.368170 1.090764 5.473034 3.973651 6.338780 7.292198 4.235260 8.200096 8.525320 8.703846 8.242422 1.788285 0.000000 4.548410 8.823777 2.088865 2.586628 5.940497 4.646300 3.782813 4.787537 5.260512 5.130271 5.865317 6.460927 4.995154 6.381711 6.989866 7.190516 7.237689 6.968273 1.093727 5.557008 4.363422 6.013190 6.960777 4.264097 6.885185 7.862506 8.220217 7.793080 1.792727 1.788258 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4155158 0.2233091 0.1778189 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= 1.18D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.03D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 519 519 519 519 519 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06348144879 -1646.06348144885 -0.000000000058 -1646.06348145 2 1.640794468787e+03 -7.124570576731e+03 2.213469771419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9554 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.61D+02 5.06D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 4.33D+01 8.85D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.96D-01 4.83D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 2.32D-03 3.91D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 8.00D-06 2.78D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.85D-08 1.24D-05. 45 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 2.86D-11 3.79D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 3.45D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 602 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.077 35.501 269.241 34.267 -25.789 242.840 363.071 41.797 297.285 44.666 -33.878 292.123 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53046.500S Tue Nov 23 07:09:29 2021 -6.82199029e-01 4.10110376e-01 -1.65445471e+00 3.28077257e+02 3.55008454e+01 2.69240839e+02 3.42672385e+01 -2.57892151e+01 2.42839753e+02 -3.7364 -0.0015 -0.0010 0.0014 6.7515 10.5588 23.3706 29.8991 34.5604 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 22.9552 29.6091 34.5073 42.9885 61.6447 90.6123 103.2487 147.5757 170.9396 179.3014 192.8561 207.8061 245.9950 292.0569 320.4419 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-0.000001158 0.000000744 -0.000000165 -0.000001918 -0.000000363 -0.000002344 -0.000001495 0.000001129 -0.000000085 -0.000000676 -0.000002065 0.000001454 0.000002857 -0.000000126 0.000001667 0.000001127 0.000001606 0.000000506 0.000002458 -0.000000671 0.000001223 0.000000332 0.000000488 -0.000001408 -0.000000218 -0.000000340 -0.000000625 0.000001470 -0.000000430 0.000000478 -0.000002542 0.000000329 0.000001272 -0.000001127 0.000000507 -0.000002562 -0.000001246 -0.000001010 -0.000003235 -0.000000109 -0.000000622 0.000001909 0.000002184 0.000000618 0.000001492 0.000002416 0.000000040 0.000001756 0.000001300 0.000000408 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 23-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_E/octanol/CONF16/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_E CONF16 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 1624.2783604120 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 -0.0345482596 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.406088 0.000000 4.295571 8.094627 0.000000 3.331562 6.728406 1.399736 0.000000 4.153924 8.418225 4.955922 5.014033 0.000000 4.002137 6.836922 2.742841 2.499678 3.782883 0.000000 3.117572 6.042920 2.238617 1.277437 4.457782 1.515046 0.000000 2.751770 4.551824 3.615114 2.349029 5.071699 2.568299 1.492095 0.000000 3.628208 6.935332 3.666907 3.433184 2.415290 1.514697 2.478084 3.135292 0.000000 1.759850 4.009766 4.405744 3.129735 4.992989 3.561684 2.538809 1.399249 3.603324 0.000000 4.033900 4.014584 4.555884 3.352654 6.170876 3.246564 2.496169 1.399298 4.010129 2.396278 0.000000 3.854418 6.297034 4.941919 4.454668 2.793743 2.545317 3.328091 3.394336 1.395019 3.603906 4.026155 0.000000 3.785029 7.969208 3.735071 3.844525 1.337388 2.528207 3.281348 4.129771 1.398134 4.353867 5.211548 2.388497 0.000000 2.701641 2.718718 5.753460 4.427169 6.027639 4.758261 3.820010 2.439415 4.726297 1.392881 2.785919 4.386648 5.548409 0.000000 4.542845 2.728502 5.866952 4.585571 7.046746 4.522144 3.788261 2.436395 5.046812 2.783848 1.389705 4.745068 6.252064 2.428722 0.000000 3.994177 1.761804 6.349096 4.997580 6.963469 5.126396 4.281196 2.790031 5.326186 2.389153 2.389675 4.882927 6.373304 1.388913 1.390871 0.000000 4.202680 6.847656 5.943031 5.516763 2.403023 3.809653 4.509185 4.502614 2.403099 4.350042 5.222250 1.391820 2.719734 4.968646 5.758961 5.627883 0.000000 4.319243 7.895939 5.902643 5.708533 1.340465 4.250904 4.931771 5.198846 2.738652 4.963924 6.150713 2.394196 2.289720 5.747969 6.813115 6.615870 1.391965 0.000000 4.994189 8.913438 1.433940 2.311810 6.015532 4.172312 3.471431 4.657760 5.028180 5.288084 5.584381 6.295797 4.911340 6.577356 6.816699 7.224533 7.216382 7.050235 0.000000 4.697437 6.582668 3.593851 3.228762 4.535744 1.093339 2.126513 2.741269 2.145650 3.887929 2.924723 2.682397 3.386024 4.875822 4.136667 4.953239 4.054992 4.771954 4.993880 0.000000 4.730188 7.866623 2.335349 2.666923 4.019555 1.088651 2.148070 3.475657 2.156087 4.491970 4.133625 3.384277 2.698519 5.752639 5.471312 6.138529 4.529675 4.737557 3.726535 1.769445 0.000000 4.894955 4.868927 4.489621 3.491786 6.552184 3.165031 2.678329 2.144869 4.221906 3.379003 1.084098 4.381858 5.470628 3.870012 2.140643 3.372977 5.695761 6.622744 5.540873 2.610454 3.878925 0.000000 4.256164 5.631475 5.345937 4.689545 3.878546 2.765930 3.444784 3.194820 2.155617 3.541645 3.452382 1.084806 3.381655 4.097951 4.021491 4.296612 2.156833 3.386022 6.721994 2.493134 3.720798 3.767346 0.000000 4.138333 8.630314 3.109474 3.576986 2.064779 2.725522 3.350575 4.479044 2.153068 4.816597 5.611076 3.378706 1.086649 6.120714 6.770309 6.965046 3.806088 3.260378 4.146785 3.716337 2.505733 5.774172 4.290089 0.000000 2.827390 2.861872 6.487794 5.200458 6.306160 5.611844 4.692364 3.418003 5.375913 2.155406 3.867518 4.953627 6.026799 1.081631 3.409343 2.155368 5.271149 5.939525 7.222835 5.816405 6.592619 4.951600 4.775536 6.627685 0.000000 5.624981 2.873754 6.667857 5.439789 7.966839 5.260384 4.649891 3.416574 5.875885 3.866108 2.154076 5.515209 7.149674 3.408156 1.082262 2.155344 6.549706 7.686523 7.606835 4.700239 6.159300 2.473895 4.666897 7.670942 4.302260 0.000000 4.814745 6.694883 6.940073 6.406612 3.371907 4.701355 5.341019 5.096943 3.395707 4.822191 5.644373 2.161289 3.802766 5.161436 5.948917 5.710619 1.083760 2.151995 8.218169 4.781011 5.489630 6.168315 2.504557 4.888750 5.357546 6.655888 0.000000 4.996054 8.511732 6.878529 6.700466 2.066497 5.335613 5.971876 6.169016 3.824191 5.785948 7.123083 3.386023 3.258882 6.447597 7.686532 7.364546 2.156225 1.085902 7.956376 5.846327 5.795558 7.646236 4.296707 4.125045 6.488343 8.557653 2.488091 0.000000 5.512279 8.853951 2.090181 2.595602 6.943906 4.643538 3.785636 4.810439 5.699764 5.540937 5.528933 6.899074 5.783952 6.726855 6.712043 7.218191 7.926715 7.900330 1.093981 5.299607 4.256257 5.392341 7.180829 5.100281 7.428713 7.404886 8.885657 8.843631 0.000000 5.837660 9.924048 2.018250 3.226089 6.221003 4.643416 4.247351 5.560235 5.441359 6.229990 6.472275 6.789164 5.151692 7.557482 7.756931 8.211645 7.659403 7.368170 1.090764 5.473034 3.973651 6.338780 7.292198 4.235260 8.200096 8.525320 8.703846 8.242422 1.788285 0.000000 4.548410 8.823777 2.088865 2.586628 5.940497 4.646300 3.782813 4.787537 5.260512 5.130271 5.865317 6.460927 4.995154 6.381711 6.989866 7.190516 7.237689 6.968273 1.093727 5.557008 4.363422 6.013190 6.960777 4.264097 6.885185 7.862506 8.220217 7.793080 1.792727 1.788258 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4155158 0.2233091 0.1778189 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= 1.18D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.03D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 519 519 519 519 519 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06348144877 -1646.06348145 1 1.640794468871e+03 -7.124570576182e+03 2.213469770786e+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. PT727.800S Tue Nov 23 07:10:04 2021 GINC-BELVIS12 PAULAPLA 23-Nov-2021 0 Wavefunction pyrifenox_E CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0634814 RMSD=2.004e-09 Dipole=-0.2024771,-0.4422185,1.7703818 Quadrupole=0.0635863,-3.8802229,3.8166366,-11.4392945,1.6738095,2.4303908 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.2109976614 -0.0205249579 -2.086787354 0 -4.5304787609 -1.633954478 0.7353951023 0 3.4924680289 -1.1192762319 -0.2082201229 0 2.1309501335 -1.4437409785 -0.1923097824 0 1.8829153853 3.4590190584 -1.2130685301 0 1.915170294 0.5871612829 1.248962094 0 1.4240639112 -0.6324305503 0.4961183436 0 -0.0431425786 -0.9032191844 0.5141574612 0 1.4658030151 1.8450022729 0.5346703135 0 -0.872698543 -0.6571261597 -0.5854666025 0 -0.6408600789 -1.3648851042 1.6921362949 0 0.2496150887 2.4642849707 0.8235553404 0 2.2386174768 2.3872094127 -0.4966147582 0 -2.2468385382 -0.8784138169 -0.5317168163 0 -2.0081319231 -1.5992775447 1.775243832 0 -2.7934767398 -1.3506857618 0.6545484504 0 -0.1369279195 3.5777548462 0.0833311325 0 0.7083077339 4.0361598174 -0.9231515559 0 4.2020176322 -2.0871492283 -0.9930418584 0 1.4863216297 0.5620283422 2.2543706773 0 2.9998602182 0.5603274803 1.3377829622 0 -0.016668543 -1.5505015575 2.5588545049 0 -0.3865912047 2.0771965112 1.6123568041 0 3.1886445425 1.9267999144 -0.7540606722 0 -2.8712097433 -0.6802782562 -1.3924303525 0 -2.4517454238 -1.966346419 2.6916268247 0 -1.0756958207 4.0825178114 0.2794554785 0 0.4349554218 4.9010798196 -1.5201234623 0 4.107338569 -3.086205701 -0.5574771058 0 5.2451943294 -1.7693972469 -0.9688941659 0 3.838093069 -2.091517905 -2.0244379811 Gaussian 16 23-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_E/octanol/CONF16/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_E CONF16 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 1624.2783604120 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 -0.0345482596 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.406088 0.000000 4.295571 8.094627 0.000000 3.331562 6.728406 1.399736 0.000000 4.153924 8.418225 4.955922 5.014033 0.000000 4.002137 6.836922 2.742841 2.499678 3.782883 0.000000 3.117572 6.042920 2.238617 1.277437 4.457782 1.515046 0.000000 2.751770 4.551824 3.615114 2.349029 5.071699 2.568299 1.492095 0.000000 3.628208 6.935332 3.666907 3.433184 2.415290 1.514697 2.478084 3.135292 0.000000 1.759850 4.009766 4.405744 3.129735 4.992989 3.561684 2.538809 1.399249 3.603324 0.000000 4.033900 4.014584 4.555884 3.352654 6.170876 3.246564 2.496169 1.399298 4.010129 2.396278 0.000000 3.854418 6.297034 4.941919 4.454668 2.793743 2.545317 3.328091 3.394336 1.395019 3.603906 4.026155 0.000000 3.785029 7.969208 3.735071 3.844525 1.337388 2.528207 3.281348 4.129771 1.398134 4.353867 5.211548 2.388497 0.000000 2.701641 2.718718 5.753460 4.427169 6.027639 4.758261 3.820010 2.439415 4.726297 1.392881 2.785919 4.386648 5.548409 0.000000 4.542845 2.728502 5.866952 4.585571 7.046746 4.522144 3.788261 2.436395 5.046812 2.783848 1.389705 4.745068 6.252064 2.428722 0.000000 3.994177 1.761804 6.349096 4.997580 6.963469 5.126396 4.281196 2.790031 5.326186 2.389153 2.389675 4.882927 6.373304 1.388913 1.390871 0.000000 4.202680 6.847656 5.943031 5.516763 2.403023 3.809653 4.509185 4.502614 2.403099 4.350042 5.222250 1.391820 2.719734 4.968646 5.758961 5.627883 0.000000 4.319243 7.895939 5.902643 5.708533 1.340465 4.250904 4.931771 5.198846 2.738652 4.963924 6.150713 2.394196 2.289720 5.747969 6.813115 6.615870 1.391965 0.000000 4.994189 8.913438 1.433940 2.311810 6.015532 4.172312 3.471431 4.657760 5.028180 5.288084 5.584381 6.295797 4.911340 6.577356 6.816699 7.224533 7.216382 7.050235 0.000000 4.697437 6.582668 3.593851 3.228762 4.535744 1.093339 2.126513 2.741269 2.145650 3.887929 2.924723 2.682397 3.386024 4.875822 4.136667 4.953239 4.054992 4.771954 4.993880 0.000000 4.730188 7.866623 2.335349 2.666923 4.019555 1.088651 2.148070 3.475657 2.156087 4.491970 4.133625 3.384277 2.698519 5.752639 5.471312 6.138529 4.529675 4.737557 3.726535 1.769445 0.000000 4.894955 4.868927 4.489621 3.491786 6.552184 3.165031 2.678329 2.144869 4.221906 3.379003 1.084098 4.381858 5.470628 3.870012 2.140643 3.372977 5.695761 6.622744 5.540873 2.610454 3.878925 0.000000 4.256164 5.631475 5.345937 4.689545 3.878546 2.765930 3.444784 3.194820 2.155617 3.541645 3.452382 1.084806 3.381655 4.097951 4.021491 4.296612 2.156833 3.386022 6.721994 2.493134 3.720798 3.767346 0.000000 4.138333 8.630314 3.109474 3.576986 2.064779 2.725522 3.350575 4.479044 2.153068 4.816597 5.611076 3.378706 1.086649 6.120714 6.770309 6.965046 3.806088 3.260378 4.146785 3.716337 2.505733 5.774172 4.290089 0.000000 2.827390 2.861872 6.487794 5.200458 6.306160 5.611844 4.692364 3.418003 5.375913 2.155406 3.867518 4.953627 6.026799 1.081631 3.409343 2.155368 5.271149 5.939525 7.222835 5.816405 6.592619 4.951600 4.775536 6.627685 0.000000 5.624981 2.873754 6.667857 5.439789 7.966839 5.260384 4.649891 3.416574 5.875885 3.866108 2.154076 5.515209 7.149674 3.408156 1.082262 2.155344 6.549706 7.686523 7.606835 4.700239 6.159300 2.473895 4.666897 7.670942 4.302260 0.000000 4.814745 6.694883 6.940073 6.406612 3.371907 4.701355 5.341019 5.096943 3.395707 4.822191 5.644373 2.161289 3.802766 5.161436 5.948917 5.710619 1.083760 2.151995 8.218169 4.781011 5.489630 6.168315 2.504557 4.888750 5.357546 6.655888 0.000000 4.996054 8.511732 6.878529 6.700466 2.066497 5.335613 5.971876 6.169016 3.824191 5.785948 7.123083 3.386023 3.258882 6.447597 7.686532 7.364546 2.156225 1.085902 7.956376 5.846327 5.795558 7.646236 4.296707 4.125045 6.488343 8.557653 2.488091 0.000000 5.512279 8.853951 2.090181 2.595602 6.943906 4.643538 3.785636 4.810439 5.699764 5.540937 5.528933 6.899074 5.783952 6.726855 6.712043 7.218191 7.926715 7.900330 1.093981 5.299607 4.256257 5.392341 7.180829 5.100281 7.428713 7.404886 8.885657 8.843631 0.000000 5.837660 9.924048 2.018250 3.226089 6.221003 4.643416 4.247351 5.560235 5.441359 6.229990 6.472275 6.789164 5.151692 7.557482 7.756931 8.211645 7.659403 7.368170 1.090764 5.473034 3.973651 6.338780 7.292198 4.235260 8.200096 8.525320 8.703846 8.242422 1.788285 0.000000 4.548410 8.823777 2.088865 2.586628 5.940497 4.646300 3.782813 4.787537 5.260512 5.130271 5.865317 6.460927 4.995154 6.381711 6.989866 7.190516 7.237689 6.968273 1.093727 5.557008 4.363422 6.013190 6.960777 4.264097 6.885185 7.862506 8.220217 7.793080 1.792727 1.788258 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4155158 0.2233091 0.1778189 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= 1.18D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.03D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 519 519 519 519 519 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06348144876 -1646.06348145 1 1.640794468871e+03 -7.124570576182e+03 2.213469770786e+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 4.8395 256.19 0.0609 0.000 72 77 0.14331 72 79 0.14060 74 77 0.15335 76 77 0.56331 76 78 0.18784 76 79 -0.18619 -1645.88563373 2 Singlet-A 4.8753 254.31 0.0302 0.000 73 78 0.43726 73 79 0.10364 74 78 -0.35116 76 77 -0.15726 76 78 0.28627 76 79 0.12872 3 Singlet-A 4.9411 250.92 0.0491 0.000 72 79 -0.11330 73 77 -0.11800 74 77 -0.29580 75 77 -0.23541 76 77 0.34014 76 78 -0.18023 76 79 0.36772 4 Singlet-A 5.0532 245.36 0.0826 0.000 73 78 -0.18778 74 77 -0.15187 74 78 0.21447 75 78 -0.17306 76 78 0.53933 76 79 0.18156 5 Singlet-A 5.1557 240.48 0.0178 0.000 73 77 0.15749 73 80 0.31483 74 77 -0.28370 74 80 -0.24009 75 77 0.39676 76 80 0.14693 6 Singlet-A 5.1818 239.27 0.0622 0.000 73 77 -0.26693 73 80 -0.21847 74 80 0.21668 75 77 0.44668 75 78 -0.12107 76 78 -0.10899 76 79 0.15125 76 80 -0.15631 7 Singlet-A 5.2722 235.16 0.0216 0.000 70 80 -0.10507 71 80 0.11485 73 77 -0.10683 73 78 -0.10593 74 77 -0.24170 75 78 0.52071 75 79 0.13651 76 79 -0.11231 76 80 -0.16823 8 Singlet-A 5.2904 234.36 0.0266 0.000 72 79 0.20201 73 77 0.17469 74 77 0.21580 74 79 -0.10880 75 78 0.27635 75 79 -0.19153 76 79 0.45597 9 Singlet-A 5.4082 229.25 0.0045 0.000 72 77 -0.21676 73 78 -0.25314 74 77 0.19168 74 78 -0.24172 74 79 0.11946 75 79 0.14995 76 78 0.11187 76 80 0.40581 10 Singlet-A 5.4671 226.78 0.0495 0.000 73 77 -0.18734 73 78 0.32936 74 78 0.42537 75 78 0.12385 76 80 0.35671 PT23249.200S Tue Nov 23 07:26:22 2021 GINC-BELVIS12 PAULAPLA 23-Nov-2021 0 Electronic spectrum pyrifenox_E CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0634814 RMSD=1.766e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.2109976614 -0.0205249579 -2.086787354 0 -4.5304787609 -1.633954478 0.7353951023 0 3.4924680289 -1.1192762319 -0.2082201229 0 2.1309501335 -1.4437409785 -0.1923097824 0 1.8829153853 3.4590190584 -1.2130685301 0 1.915170294 0.5871612829 1.248962094 0 1.4240639112 -0.6324305503 0.4961183436 0 -0.0431425786 -0.9032191844 0.5141574612 0 1.4658030151 1.8450022729 0.5346703135 0 -0.872698543 -0.6571261597 -0.5854666025 0 -0.6408600789 -1.3648851042 1.6921362949 0 0.2496150887 2.4642849707 0.8235553404 0 2.2386174768 2.3872094127 -0.4966147582 0 -2.2468385382 -0.8784138169 -0.5317168163 0 -2.0081319231 -1.5992775447 1.775243832 0 -2.7934767398 -1.3506857618 0.6545484504 0 -0.1369279195 3.5777548462 0.0833311325 0 0.7083077339 4.0361598174 -0.9231515559 0 4.2020176322 -2.0871492283 -0.9930418584 0 1.4863216297 0.5620283422 2.2543706773 0 2.9998602182 0.5603274803 1.3377829622 0 -0.016668543 -1.5505015575 2.5588545049 0 -0.3865912047 2.0771965112 1.6123568041 0 3.1886445425 1.9267999144 -0.7540606722 0 -2.8712097433 -0.6802782562 -1.3924303525 0 -2.4517454238 -1.966346419 2.6916268247 0 -1.0756958207 4.0825178114 0.2794554785 0 0.4349554218 4.9010798196 -1.5201234623 0 4.107338569 -3.086205701 -0.5574771058 0 5.2451943294 -1.7693972469 -0.9688941659 0 3.838093069 -2.091517905 -2.0244379811 Gaussian 16 23-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_E/octanol/CONF16/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_E CONF16 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 1624.2783604120 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 -0.0345482596 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.406088 0.000000 4.295571 8.094627 0.000000 3.331562 6.728406 1.399736 0.000000 4.153924 8.418225 4.955922 5.014033 0.000000 4.002137 6.836922 2.742841 2.499678 3.782883 0.000000 3.117572 6.042920 2.238617 1.277437 4.457782 1.515046 0.000000 2.751770 4.551824 3.615114 2.349029 5.071699 2.568299 1.492095 0.000000 3.628208 6.935332 3.666907 3.433184 2.415290 1.514697 2.478084 3.135292 0.000000 1.759850 4.009766 4.405744 3.129735 4.992989 3.561684 2.538809 1.399249 3.603324 0.000000 4.033900 4.014584 4.555884 3.352654 6.170876 3.246564 2.496169 1.399298 4.010129 2.396278 0.000000 3.854418 6.297034 4.941919 4.454668 2.793743 2.545317 3.328091 3.394336 1.395019 3.603906 4.026155 0.000000 3.785029 7.969208 3.735071 3.844525 1.337388 2.528207 3.281348 4.129771 1.398134 4.353867 5.211548 2.388497 0.000000 2.701641 2.718718 5.753460 4.427169 6.027639 4.758261 3.820010 2.439415 4.726297 1.392881 2.785919 4.386648 5.548409 0.000000 4.542845 2.728502 5.866952 4.585571 7.046746 4.522144 3.788261 2.436395 5.046812 2.783848 1.389705 4.745068 6.252064 2.428722 0.000000 3.994177 1.761804 6.349096 4.997580 6.963469 5.126396 4.281196 2.790031 5.326186 2.389153 2.389675 4.882927 6.373304 1.388913 1.390871 0.000000 4.202680 6.847656 5.943031 5.516763 2.403023 3.809653 4.509185 4.502614 2.403099 4.350042 5.222250 1.391820 2.719734 4.968646 5.758961 5.627883 0.000000 4.319243 7.895939 5.902643 5.708533 1.340465 4.250904 4.931771 5.198846 2.738652 4.963924 6.150713 2.394196 2.289720 5.747969 6.813115 6.615870 1.391965 0.000000 4.994189 8.913438 1.433940 2.311810 6.015532 4.172312 3.471431 4.657760 5.028180 5.288084 5.584381 6.295797 4.911340 6.577356 6.816699 7.224533 7.216382 7.050235 0.000000 4.697437 6.582668 3.593851 3.228762 4.535744 1.093339 2.126513 2.741269 2.145650 3.887929 2.924723 2.682397 3.386024 4.875822 4.136667 4.953239 4.054992 4.771954 4.993880 0.000000 4.730188 7.866623 2.335349 2.666923 4.019555 1.088651 2.148070 3.475657 2.156087 4.491970 4.133625 3.384277 2.698519 5.752639 5.471312 6.138529 4.529675 4.737557 3.726535 1.769445 0.000000 4.894955 4.868927 4.489621 3.491786 6.552184 3.165031 2.678329 2.144869 4.221906 3.379003 1.084098 4.381858 5.470628 3.870012 2.140643 3.372977 5.695761 6.622744 5.540873 2.610454 3.878925 0.000000 4.256164 5.631475 5.345937 4.689545 3.878546 2.765930 3.444784 3.194820 2.155617 3.541645 3.452382 1.084806 3.381655 4.097951 4.021491 4.296612 2.156833 3.386022 6.721994 2.493134 3.720798 3.767346 0.000000 4.138333 8.630314 3.109474 3.576986 2.064779 2.725522 3.350575 4.479044 2.153068 4.816597 5.611076 3.378706 1.086649 6.120714 6.770309 6.965046 3.806088 3.260378 4.146785 3.716337 2.505733 5.774172 4.290089 0.000000 2.827390 2.861872 6.487794 5.200458 6.306160 5.611844 4.692364 3.418003 5.375913 2.155406 3.867518 4.953627 6.026799 1.081631 3.409343 2.155368 5.271149 5.939525 7.222835 5.816405 6.592619 4.951600 4.775536 6.627685 0.000000 5.624981 2.873754 6.667857 5.439789 7.966839 5.260384 4.649891 3.416574 5.875885 3.866108 2.154076 5.515209 7.149674 3.408156 1.082262 2.155344 6.549706 7.686523 7.606835 4.700239 6.159300 2.473895 4.666897 7.670942 4.302260 0.000000 4.814745 6.694883 6.940073 6.406612 3.371907 4.701355 5.341019 5.096943 3.395707 4.822191 5.644373 2.161289 3.802766 5.161436 5.948917 5.710619 1.083760 2.151995 8.218169 4.781011 5.489630 6.168315 2.504557 4.888750 5.357546 6.655888 0.000000 4.996054 8.511732 6.878529 6.700466 2.066497 5.335613 5.971876 6.169016 3.824191 5.785948 7.123083 3.386023 3.258882 6.447597 7.686532 7.364546 2.156225 1.085902 7.956376 5.846327 5.795558 7.646236 4.296707 4.125045 6.488343 8.557653 2.488091 0.000000 5.512279 8.853951 2.090181 2.595602 6.943906 4.643538 3.785636 4.810439 5.699764 5.540937 5.528933 6.899074 5.783952 6.726855 6.712043 7.218191 7.926715 7.900330 1.093981 5.299607 4.256257 5.392341 7.180829 5.100281 7.428713 7.404886 8.885657 8.843631 0.000000 5.837660 9.924048 2.018250 3.226089 6.221003 4.643416 4.247351 5.560235 5.441359 6.229990 6.472275 6.789164 5.151692 7.557482 7.756931 8.211645 7.659403 7.368170 1.090764 5.473034 3.973651 6.338780 7.292198 4.235260 8.200096 8.525320 8.703846 8.242422 1.788285 0.000000 4.548410 8.823777 2.088865 2.586628 5.940497 4.646300 3.782813 4.787537 5.260512 5.130271 5.865317 6.460927 4.995154 6.381711 6.989866 7.190516 7.237689 6.968273 1.093727 5.557008 4.363422 6.013190 6.960777 4.264097 6.885185 7.862506 8.220217 7.793080 1.792727 1.788258 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4155158 0.2233091 0.1778189 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= 1.22D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.20D-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= 965 965 965 965 965 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06698807953 -1646.12316080917 -0.056172729638 -1646.12310221514 0.000058594037 -1646.12350400761 -0.000401792478 -1646.12354130994 -0.000037302323 -1646.12354437768 -0.000003067741 -1646.12354467455 -0.000000296875 -1646.12354469725 -0.000000022700 -1646.12354470218 -0.000000004925 -1646.12354470260 -0.000000000418 -1646.12354470256 0.000000000035 -1646.12354470272 -0.000000000156 -1646.12354470 12 1.640526841721e+03 -7.124669030282e+03 2.213775788782e+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. PT24389.600S Tue Nov 23 07:43:24 2021 GINC-BELVIS12 PAULAPLA 23-Nov-2021 0 Single Point pyrifenox_E CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1235447 RMSD=5.740e-09 Dipole=-0.1698121,-0.4170161,1.7533666 Quadrupole=0.0413036,-3.7871294,3.7458258,-11.0283486,1.7634313,2.3974552 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.2109976614 -0.0205249579 -2.086787354 0 -4.5304787609 -1.633954478 0.7353951023 0 3.4924680289 -1.1192762319 -0.2082201229 0 2.1309501335 -1.4437409785 -0.1923097824 0 1.8829153853 3.4590190584 -1.2130685301 0 1.915170294 0.5871612829 1.248962094 0 1.4240639112 -0.6324305503 0.4961183436 0 -0.0431425786 -0.9032191844 0.5141574612 0 1.4658030151 1.8450022729 0.5346703135 0 -0.872698543 -0.6571261597 -0.5854666025 0 -0.6408600789 -1.3648851042 1.6921362949 0 0.2496150887 2.4642849707 0.8235553404 0 2.2386174768 2.3872094127 -0.4966147582 0 -2.2468385382 -0.8784138169 -0.5317168163 0 -2.0081319231 -1.5992775447 1.775243832 0 -2.7934767398 -1.3506857618 0.6545484504 0 -0.1369279195 3.5777548462 0.0833311325 0 0.7083077339 4.0361598174 -0.9231515559 0 4.2020176322 -2.0871492283 -0.9930418584 0 1.4863216297 0.5620283422 2.2543706773 0 2.9998602182 0.5603274803 1.3377829622 0 -0.016668543 -1.5505015575 2.5588545049 0 -0.3865912047 2.0771965112 1.6123568041 0 3.1886445425 1.9267999144 -0.7540606722 0 -2.8712097433 -0.6802782562 -1.3924303525 0 -2.4517454238 -1.966346419 2.6916268247 0 -1.0756958207 4.0825178114 0.2794554785 0 0.4349554218 4.9010798196 -1.5201234623 0 4.107338569 -3.086205701 -0.5574771058 0 5.2451943294 -1.7693972469 -0.9688941659 0 3.838093069 -2.091517905 -2.0244379811