Gaussian 16 GINC-DEPAZ10 PAULAPLA Optimization pyrifenox_E CONF49 octanol EM64L-G16RevC.01 22-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-2873812/Gau-7377.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873812/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF49/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 CONF49 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 1.73 1.7277 1.3602 1.4154 1.2695 1.3259 1.3266 1.5064 1.5047 1.0917 1.0885 1.4835 1.3907 1.3914 1.3896 1.39 1.3852 1.3842 1.0818 1.3848 1.0834 1.086 1.385 1.0809 1.3848 1.081 1.3863 1.0812 1.0841 1.0924 1.0926 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.8991 114.0437 117.8383 109.4465 109.3634 111.2556 109.4228 110.5248 106.7753 127.2908 115.2156 117.2389 122.521 119.6995 117.7453 121.6377 120.9943 117.3312 119.799 118.2252 121.9612 121.6738 119.1838 119.14 119.1468 120.4267 120.4261 124.0596 116.2266 119.7126 118.4731 120.5956 120.9304 118.7885 120.2492 120.9616 118.9847 119.6609 121.3541 118.5405 121.1872 120.2723 123.0807 116.648 120.2713 111.827 111.8271 106.1785 109.1343 108.9047 108.8583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 178.3557 60.596 -62.1408 179.2556 2.3306 176.3258 0.1114 179.7246 0.07 -179.8327 109.3907 -64.4987 -130.7495 55.3611 -13.0418 173.0687 -79.2132 98.5226 160.9634 -21.3008 43.6546 -138.6096 112.2333 -69.9432 -73.1377 104.6857 -4.0905 177.3259 178.0457 -0.5378 -177.4596 1.9767 0.4668 179.9031 178.4629 -1.7729 0.6477 -179.5881 -178.3032 2.0964 -0.4731 179.9264 -178.5309 1.1233 0.0741 179.7283 0.0639 179.7635 -179.3727 0.327 -0.4923 179.5658 179.7435 -0.1985 -179.7185 0.4858 0.6285 -179.1672 179.6519 -0.5538 -0.0455 179.7488 0.126 -179.9746 -179.9315 -0.0321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1613.6598259146 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= 1.10D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.36D-07 NBFU= 504 Berny optimization. local minimum Step number 22 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00507 0.00882 0.01279 0.01549 0.01624 0.01827 0.01900 0.02187 0.02239 0.02257 0.02268 0.02279 0.02285 0.02288 0.02293 0.02294 0.02312 0.02354 0.02394 0.02431 0.02593 0.03237 0.05251 0.06473 0.06634 0.09656 0.10280 0.10773 0.13211 0.15220 0.15834 0.15908 0.15964 0.16001 0.16011 0.16018 0.16044 0.16107 0.16729 0.18144 0.21417 0.21651 0.22047 0.22493 0.23379 0.23864 0.24581 0.24808 0.25043 0.25081 0.26222 0.28316 0.28961 0.31267 0.32314 0.32843 0.33226 0.34461 0.34545 0.34793 0.34976 0.35176 0.35424 0.35529 0.35712 0.35793 0.35852 0.35856 0.35932 0.36133 0.37289 0.42225 0.43320 0.43521 0.44939 0.45558 0.46976 0.47759 0.47974 0.48489 0.48965 0.49650 0.54668 0.59312 0.60861 0.82412 -2.14101875e-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 3.33157 3.32862 2.64363 2.70944 2.41770 2.52947 2.53136 2.86671 2.86482 2.06075 2.05979 2.81401 2.64375 2.64437 2.63947 2.64217 2.62761 2.62810 2.04684 2.62914 2.04830 2.05362 2.62792 2.04407 2.62646 2.04511 2.63219 2.04815 2.05211 2.06706 2.06711 2.06120 1.91052 1.97137 2.05092 1.91171 1.90291 1.91640 1.91182 1.93022 1.89046 2.19435 2.01440 2.06918 2.14297 2.08550 2.05381 2.12848 2.10367 2.05044 2.09533 2.05600 2.13139 2.12291 2.07230 2.08790 2.07851 2.09532 2.10935 2.16529 2.02909 2.08880 2.06224 2.10724 2.11366 2.07056 2.10530 2.10730 2.07306 2.08473 2.12540 2.07273 2.11327 2.09718 2.14846 2.03216 2.10257 1.93251 1.93438 1.83887 1.92076 1.91817 1.91767 3.08837 1.05364 -1.08308 3.12668 0.02705 3.05647 0.00021 3.13827 -0.00345 3.14058 1.57871 -1.44753 -2.61268 0.64426 -0.54410 2.71285 -1.51395 1.58955 2.68291 -0.49678 0.60053 -2.57916 2.02730 -1.16091 -1.21793 1.87705 -0.08429 3.09107 3.10312 -0.00471 -3.09136 0.03728 0.00598 3.13462 3.10731 -0.03083 0.00271 -3.13544 -3.10507 0.04017 0.00009 -3.13785 -3.11176 0.02113 -0.00321 3.12968 0.00072 3.13549 -3.12782 0.00696 -0.00569 3.13656 3.13242 -0.00851 -3.13526 0.01031 0.01507 -3.12254 3.13648 -0.00912 0.00171 3.13929 0.00626 -3.13786 -3.13598 0.00307 -0.00001 -0.00000 -0.00001 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 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0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00002 -0.00005 0.00004 0.00004 0.00003 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00005 0.00005 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00000 0.00029 -0.00001 -0.00004 -0.00002 -0.00006 -0.00001 0.00004 0.00002 -0.00001 -0.00007 0.00037 0.00032 0.00039 0.00034 0.00041 0.00035 0.00017 0.00013 0.00014 0.00010 0.00017 0.00013 -0.00004 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00000 0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00005 -0.00003 -0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00022 0.00003 0.00005 0.00004 0.00004 0.00006 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00006 0.00012 0.00015 0.00013 0.00016 0.00013 0.00016 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00003 0.00004 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -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 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00008 0.00002 0.00000 0.00001 -0.00002 0.00005 0.00002 -0.00000 0.00001 -0.00005 0.00036 0.00029 0.00039 0.00031 0.00036 0.00029 0.00029 0.00028 0.00027 0.00026 0.00030 0.00029 -0.00008 -0.00005 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 3.33155 3.32861 2.64363 2.70943 2.41769 2.52946 2.53135 2.86671 2.86484 2.06075 2.05979 2.81402 2.64375 2.64437 2.63948 2.64217 2.62762 2.62810 2.04684 2.62913 2.04830 2.05362 2.62792 2.04407 2.62646 2.04511 2.63219 2.04814 2.05211 2.06706 2.06711 2.06120 1.91052 1.97138 2.05094 1.91171 1.90292 1.91642 1.91184 1.93021 1.89043 2.19438 2.01439 2.06917 2.14300 2.08549 2.05380 2.12846 2.10369 2.05043 2.09532 2.05599 2.13140 2.12291 2.07231 2.08789 2.07852 2.09532 2.10934 2.16529 2.02909 2.08880 2.06224 2.10725 2.11367 2.07056 2.10530 2.10731 2.07306 2.08473 2.12539 2.07273 2.11327 2.09718 2.14845 2.03217 2.10256 1.93252 1.93438 1.83886 1.92077 1.91817 1.91767 3.08845 1.05365 -1.08308 3.12670 0.02702 3.05652 0.00023 3.13827 -0.00344 3.14053 1.57907 -1.44724 -2.61230 0.64457 -0.54373 2.71314 -1.51367 1.58982 2.68318 -0.49652 0.60083 -2.57887 2.02722 -1.16096 -1.21794 1.87706 -0.08427 3.09109 3.10312 -0.00471 -3.09139 0.03726 0.00598 3.13463 3.10731 -0.03083 0.00271 -3.13543 -3.10508 0.04018 0.00007 -3.13786 -3.11176 0.02113 -0.00321 3.12968 0.00072 3.13549 -3.12781 0.00695 -0.00567 3.13658 3.13243 -0.00850 -3.13525 0.01032 0.01507 -3.12254 3.13647 -0.00913 0.00171 3.13929 0.00624 -3.13783 -3.13601 0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001539 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.460381e-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 1.763 1.7614 1.3989 1.4338 1.2794 1.3385 1.3395 1.517 1.516 1.0905 1.09 1.4891 1.399 1.3993 1.3967 1.3982 1.3905 1.3907 1.0831 1.3913 1.0839 1.0867 1.3906 1.0817 1.3899 1.0822 1.3929 1.0838 1.0859 1.0938 1.0939 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.4648 112.9511 117.5091 109.533 109.0286 109.8019 109.5392 110.5933 108.3155 125.7268 115.4166 118.5556 122.7834 119.4904 117.6747 121.9528 120.5312 117.4817 120.0533 117.7999 122.1197 121.634 118.7342 119.6277 119.09 120.0529 120.8568 124.0619 116.2584 119.6795 118.1579 120.7362 121.104 118.6343 120.625 120.7395 118.7774 119.446 121.7762 118.7588 121.0815 120.1597 123.0977 116.4339 120.4683 110.7249 110.8317 105.3593 110.0514 109.9032 109.8747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 176.9506 60.3689 -62.0559 179.1456 1.5496 175.1231 0.0122 179.8099 -0.1978 179.9419 90.4535 -82.9374 -149.6957 36.9134 -31.1745 155.4346 -86.7431 91.0743 153.7194 -28.4632 34.4077 -147.7748 116.1556 -66.5153 -69.7822 107.5469 -4.8297 177.1051 177.7955 -0.2697 -177.122 2.1361 0.3425 179.6006 178.036 -1.7664 0.155 -179.6473 -177.9072 2.3016 0.0054 -179.7857 -178.2908 1.2106 -0.184 179.3175 0.041 179.6505 -179.2106 0.3988 -0.3261 179.7117 179.4746 -0.4876 -179.6372 0.5909 0.8633 -178.9086 179.7068 -0.5227 0.0978 179.8683 0.3588 -179.7864 -179.6787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0333956411 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 5.355466 0.000000 4.705282 7.986654 0.000000 3.826577 6.656073 1.360154 0.000000 5.891373 6.550375 6.020614 5.566300 0.000000 3.432036 6.784270 2.737141 2.489601 3.762397 0.000000 3.059765 5.991823 2.206521 1.269513 4.518830 1.506383 0.000000 2.705177 4.509511 3.564002 2.327475 4.443588 2.552577 1.483505 0.000000 4.513302 6.741901 3.686944 3.419590 2.398827 1.504686 2.458152 3.059057 0.000000 1.729992 3.969395 4.567397 3.375970 5.039447 3.284452 2.520503 1.390655 3.942273 0.000000 3.983028 3.976811 4.264987 3.031834 4.355069 3.502618 2.486387 1.391393 3.482483 2.381490 0.000000 5.753262 7.569233 3.771362 3.777350 2.773930 2.527582 3.204558 3.941233 1.389610 5.056466 4.030978 0.000000 4.664875 6.206710 4.981144 4.503387 1.325888 2.519958 3.368712 3.421668 1.389987 3.981566 3.685558 2.374185 0.000000 2.679230 2.687389 5.854775 4.589581 5.502907 4.542042 3.797039 2.427350 4.936843 1.385186 2.772240 6.014914 4.672161 0.000000 4.495637 2.696346 5.616237 4.336175 4.873862 4.702392 3.771276 2.423787 4.571123 2.766162 1.384241 5.168456 4.417754 2.414897 0.000000 3.964417 1.727663 6.276546 4.958311 5.409063 5.108870 4.264376 2.781872 5.180386 2.380387 2.383268 6.041086 4.844927 1.385004 1.384776 0.000000 6.819110 7.862657 5.091178 5.023211 2.385166 3.787203 4.421769 4.875586 2.392286 5.950767 4.659914 1.384765 2.702404 6.702014 5.569112 6.514972 0.000000 6.829287 7.360307 6.046491 5.761210 1.326574 4.227277 4.922814 5.046248 2.723924 5.898773 4.771253 2.381938 2.271673 6.436137 5.405148 6.195827 1.386261 0.000000 5.719143 8.785173 1.415378 2.272402 7.311619 4.148826 3.430094 4.595195 5.034198 5.577889 5.129971 4.931838 6.334290 6.787437 6.416659 7.131843 6.162953 7.222577 0.000000 2.793927 6.642798 3.569679 3.224196 3.939877 1.091735 2.133452 2.783029 2.132719 3.030432 3.918113 3.391951 2.620750 4.246656 4.926570 5.041113 4.513190 4.684231 4.951184 0.000000 4.091502 7.832897 2.362472 2.680014 4.474431 1.088465 2.154712 3.475857 2.144133 4.214558 4.420012 2.744654 3.324482 5.531813 5.690216 6.139073 4.083762 4.750127 3.732460 1.750024 0.000000 4.842678 4.827923 4.016534 2.961259 4.321963 3.632098 2.676377 2.138709 3.393437 3.364131 1.081768 3.554719 3.809567 3.853988 2.131825 3.362193 4.099471 4.428420 4.779769 4.299969 4.406474 0.000000 6.058087 8.191017 3.133928 3.455009 3.857320 2.749736 3.241101 4.252504 2.151665 5.462829 4.400702 1.083402 3.367903 6.533425 5.660615 6.596029 2.147294 3.371800 4.140105 3.762019 2.620345 3.800666 0.000000 4.020282 5.769845 5.368299 4.764743 2.051799 2.725521 3.519891 3.339139 2.146552 3.504021 3.815768 3.365690 1.085953 4.097264 4.369346 4.476736 3.787951 3.239201 6.746792 2.391443 3.623107 4.223548 4.278880 0.000000 2.816922 2.838535 6.683564 5.460664 6.239190 5.296685 4.666377 3.404385 5.773724 2.147359 3.853093 6.938357 5.408836 1.080884 3.395913 2.150694 7.627414 7.275561 7.606957 4.821707 6.250618 4.934851 7.480102 4.676232 0.000000 5.576566 2.854242 6.310192 5.080754 5.219675 5.537169 4.628682 3.399707 5.206468 3.847124 2.142946 5.591589 5.008106 3.396272 1.080975 2.150889 5.779377 5.581488 7.014167 5.856553 6.496231 2.455587 6.082546 5.089017 4.292134 0.000000 7.796093 8.671569 5.560231 5.630364 3.351792 4.676584 5.217227 5.736284 3.383162 6.894334 5.404386 2.153441 3.782856 7.640143 6.306875 7.361118 1.081235 2.145223 6.464634 5.484442 4.829798 4.687217 2.493350 4.867947 8.599930 6.390557 0.000000 7.814731 7.846257 7.068426 6.779188 2.055508 5.310499 5.968090 5.996937 3.807703 6.816738 5.577806 3.371223 3.240368 7.222667 6.048923 6.853458 2.147593 1.084103 8.195920 5.737697 5.820218 5.196864 4.279112 4.102233 8.039244 6.070135 2.477814 0.000000 6.280446 8.667373 2.084791 2.570878 7.400447 4.644238 3.769162 4.739934 5.288342 5.852948 4.977097 5.001382 6.553370 6.942480 6.208629 7.078133 6.089597 7.186752 1.092394 5.543341 4.379342 4.456706 4.192572 7.058652 7.837612 6.656951 6.275380 8.089689 0.000000 5.525890 8.780164 2.084943 2.582882 8.000736 4.636980 3.762259 4.773256 5.710339 5.551203 5.419841 5.802732 6.936999 6.723609 6.611453 7.172625 7.071714 8.042900 1.092589 5.273512 4.289084 5.238847 5.101694 7.207750 7.447080 7.269837 7.449673 9.042690 1.780314 0.000000 6.481325 9.800265 2.011757 3.187903 7.774437 4.627924 4.210159 5.503226 5.468087 6.480364 6.072023 5.229385 6.829215 7.741608 7.396032 8.124982 6.439540 7.593041 1.088668 5.430763 3.980891 5.667003 4.315144 7.299257 8.544913 7.984234 6.641695 8.548218 1.774583 1.774229 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3566740 0.2316860 0.1765684 0 0 0 0 0 0 0 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 5.413352 0.000000 4.815150 8.073587 0.000000 3.921452 6.713322 1.398947 0.000000 6.375815 7.222725 5.604791 5.347973 0.000000 3.438149 6.863661 2.711521 2.490929 3.787299 0.000000 3.102551 6.039864 2.233775 1.279393 4.495681 1.517000 0.000000 2.745140 4.552278 3.604516 2.343003 4.673041 2.584253 1.489108 0.000000 4.739023 7.165289 3.370310 3.289630 2.417229 1.515998 2.477377 3.282761 0.000000 1.762990 4.006418 4.638753 3.425367 5.494169 3.302581 2.535890 1.399015 4.223534 0.000000 4.029818 4.015835 4.285856 3.022271 4.530104 3.558899 2.495431 1.399338 3.739036 2.394555 0.000000 5.942184 8.274929 3.302580 3.660554 2.795462 2.547620 3.299521 4.316000 1.396748 5.427235 4.583484 0.000000 5.073955 6.614422 4.659425 4.314383 1.338537 2.531152 3.321290 3.563653 1.398177 4.323493 3.736656 2.389183 0.000000 2.707051 2.719360 5.928541 4.637411 6.101709 4.574504 3.817043 2.441155 5.286708 1.390472 2.788926 6.514268 5.090431 0.000000 4.541308 2.727891 5.650781 4.341325 5.233424 4.762504 3.786539 2.435922 4.899366 2.779091 1.390733 5.816863 4.591141 2.429241 0.000000 3.998565 1.761429 6.329318 4.982501 5.961176 5.154149 4.278688 2.790866 5.544708 2.385845 2.391327 6.654110 5.180813 1.390635 1.389863 0.000000 7.117547 8.786347 4.551879 4.852643 2.402555 3.811410 4.497171 5.288269 2.403358 6.424316 5.261076 1.391279 2.718488 7.356125 6.347371 7.296461 0.000000 7.256487 8.272571 5.535871 5.546043 1.339539 4.254788 4.948282 5.395644 2.740518 6.407837 5.200833 2.395947 2.289628 7.133346 6.052501 6.950972 1.392896 0.000000 5.856728 8.897582 1.433772 2.312902 6.835552 4.141511 3.469817 4.653412 4.722434 5.675139 5.163893 4.435385 5.991173 6.889871 6.467739 7.209012 5.534243 6.620355 0.000000 2.841986 6.533226 3.684302 3.294350 3.980543 1.090502 2.137573 2.701157 2.143194 2.957121 3.804897 3.392449 2.653999 4.146833 4.793881 4.909324 4.524256 4.714150 5.091141 0.000000 3.870260 7.850225 2.391502 2.691129 4.530868 1.089994 2.147021 3.457221 2.156098 4.104548 4.495855 2.722562 3.373564 5.447464 5.749926 6.124247 4.083898 4.783708 3.764144 1.767580 0.000000 4.886122 4.871612 4.003776 2.918750 4.259828 3.688145 2.675949 2.142114 3.561971 3.375571 1.083139 4.100759 3.666821 3.872035 2.143992 3.375081 4.640226 4.680026 4.773205 4.190296 4.547332 0.000000 6.116537 8.884187 2.671532 3.416940 3.879364 2.764084 3.383493 4.642041 2.154565 5.773620 5.035193 1.083915 3.380437 6.971861 6.362517 7.197995 2.158112 3.388184 3.654631 3.744967 2.554989 4.523065 0.000000 4.491736 5.880453 5.149644 4.586192 2.063920 2.730826 3.419587 3.302186 2.154196 3.740414 3.568840 3.380441 1.086727 4.351063 4.198012 4.531051 3.804874 3.259019 6.517352 2.441396 3.688409 3.802142 4.289954 0.000000 2.836449 2.864835 6.767789 5.518369 6.928300 5.323342 4.688566 3.419383 6.132142 2.154258 3.870542 7.414841 5.900176 1.081677 3.410504 2.158246 8.283984 8.025985 7.723561 4.740383 6.127208 4.953665 7.863677 5.059868 0.000000 5.623445 2.873098 6.339609 5.081014 5.519957 5.608139 4.648349 3.415647 5.530530 3.861312 2.153783 6.303199 5.116726 3.408744 1.082225 2.154200 6.640187 6.251821 7.056489 5.718682 6.600367 2.477529 6.889129 4.817251 4.303811 0.000000 8.066659 9.731269 4.984810 5.477092 3.371014 4.703148 5.319299 6.196966 3.396113 7.392313 6.116865 2.160391 3.801573 8.346951 7.222097 8.246066 1.083832 2.152161 5.757081 5.491540 4.818460 5.385656 2.506762 4.887550 9.297334 7.441799 0.000000 8.284366 8.888999 6.525076 6.547510 2.066088 5.339674 5.991748 6.359301 3.826105 7.365888 6.022903 3.387337 3.259348 7.993012 6.753328 7.693101 2.157162 1.085928 7.531136 5.770256 5.857453 5.445554 4.298881 4.123890 8.882877 6.812767 2.488061 0.000000 6.401596 8.758737 2.088586 2.585067 6.841416 4.636726 3.793721 4.780667 4.981733 5.931285 4.991662 4.595041 6.136275 7.025814 6.239661 7.135881 5.507002 6.549860 1.093842 5.628123 4.460693 4.430717 3.913802 6.710826 7.934372 6.679181 5.655122 7.377634 0.000000 5.655243 8.895207 2.089914 2.600080 7.627746 4.601571 3.775521 4.815537 5.435576 5.641521 5.441072 5.344948 6.673981 6.824632 6.656376 7.248201 6.515308 7.538687 1.093868 5.416497 4.210783 5.217761 4.609977 7.065015 7.566291 7.306455 6.805500 8.484993 1.792631 0.000000 6.607743 9.903366 2.018383 3.226658 7.188985 4.604527 4.243250 5.552669 5.074840 6.566591 6.099801 4.561884 6.417272 7.833259 7.439423 8.192388 5.602787 6.822996 1.090740 5.576274 4.022778 5.658154 3.608796 7.041572 8.651177 8.020185 5.668303 7.694871 1.788448 1.788156 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3946009 0.2009429 0.1631667 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1597.1611223043 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 -0.0329784255 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 1595.7724273989 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 -0.0329554685 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 1593.5511797805 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 -0.0329715580 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 1593.2068614185 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 -0.0329797784 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 1592.6247936420 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 -0.0330357590 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 1591.6640940059 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 -0.0330814709 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 1590.7774225943 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 -0.0331238323 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 1592.3253537832 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 -0.0330015790 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 1590.5872426577 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 -0.0330615105 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 1589.1232302108 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 -0.0330573497 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 1590.5324557358 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 -0.0330332080 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 1589.9307614475 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 -0.0330865654 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 1591.0983054766 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 -0.0330319836 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 1594.0833759591 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 -0.0332120214 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 1590.8619408241 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 -0.0331107369 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 1590.1138405936 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 -0.0330911676 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 1589.9447823238 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 -0.0330869155 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 1589.9331521419 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 -0.0330854605 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 1589.9168487491 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 -0.0330846066 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 1589.8970070391 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 -0.0330840122 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 1589.8317181710 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 -0.0330826516 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= 1.21D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.40D-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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.64054706297 -1645.82237482114 -0.181827758176 -1646.03825683630 -0.215882015153 -1646.05163698384 -0.013380147538 -1646.05984699257 -0.008210008735 -1646.06041133337 -0.000564340804 -1646.06045076445 -0.000039431075 -1646.06045522265 -0.000004458201 -1646.06045558592 -0.000000363266 -1646.06045560368 -0.000000017768 -1646.06045560752 -0.000000003837 -1646.06045560791 -0.000000000387 -1646.06045560780 0.000000000110 -1646.06045560773 0.000000000066 -1646.06045560768 0.000000000053 -1646.06045560783 -0.000000000146 -1646.06045561 16 1.641332669599e+03 -7.103512713418e+03 2.202494196329e+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. 1.46381816e+00 -5.18618534e-01 -8.61181215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004879288 -0.001369172 0.014679730 -0.015179853 -0.002431252 -0.001637743 0.016822449 0.010096952 0.002853277 -0.012106518 -0.011568303 -0.004436423 -0.011119717 0.006385309 0.002298457 0.003279170 0.001964242 0.005422906 -0.007293418 0.004600500 0.003602100 0.001856109 -0.000495409 -0.001231046 0.001828561 0.000042984 0.001038892 -0.003196632 0.000913433 -0.005160894 0.001546600 0.000703611 -0.005151493 0.005015964 -0.001623929 -0.001970561 -0.001552549 -0.004665968 0.008747797 -0.003002753 -0.000828015 0.003824413 -0.000655711 0.000303730 -0.004911238 0.007295657 0.001123423 0.000940873 0.002761116 0.000420707 -0.003806915 0.001010852 0.005288527 -0.008618808 0.009478007 -0.008613417 -0.004097489 -0.001132372 -0.000809671 -0.000203169 0.001154303 -0.001646762 -0.001265243 0.001279630 0.000430873 -0.000379745 0.000988167 -0.001084295 0.000260563 -0.000296108 -0.000719193 0.000814142 -0.000380408 -0.000263115 0.000513271 -0.001053077 -0.000074166 -0.000686761 0.000898140 0.000470508 -0.001482142 -0.000689301 0.001082071 -0.001003109 -0.001977886 0.001043102 -0.001523642 -0.001696368 -0.000375194 0.001936343 0.001238657 0.001697887 0.000633659 0.016822449 0.004790442 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.06418852672 -1646.06419667703 -0.000008150311 -1646.06419667212 0.000000004906 -1646.06419674980 -0.000000077675 -1646.06419675224 -0.000000002442 -1646.06419675293 -0.000000000691 -1646.06419675320 -0.000000000270 -1646.06419675296 0.000000000240 -1646.06419675306 -0.000000000103 -1646.06419675 9 1.640790469512e+03 -7.055380271749e+03 2.178728113256e+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) PT122390.500S Mon Nov 22 21:02:40 2021 1.30318289e+00 -7.76396874e-01 -6.07888777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0641968 5.691E-9 3.47E-6 5.3775633,-9.5162544,4.1386911,3.4737416,-5.5696544,0.1539612 C01 [X(C14H12Cl2N2O1)] 1.5367023 -0.1787061 -0.5265137 -0.000005928 0.000000983 -0.000006371 0.000002755 -0.000000293 -0.000007062 -0.000007520 -0.000003587 0.000004327 0.000004800 0.000005026 0.000004512 0.000008554 -0.000003738 -0.000000009 -0.000004532 -0.000005269 -0.000000379 0.000002141 0.000003808 -0.000007781 0.000001497 -0.000001719 0.000010365 -0.000001785 0.000000874 0.000001211 -0.000001894 0.000000010 -0.000005283 0.000000119 -0.000001148 -0.000004591 -0.000001902 0.000002639 0.000001485 -0.000000076 0.000002695 -0.000006406 -0.000004085 -0.000002381 -0.000000181 -0.000000860 -0.000002594 -0.000003281 0.000000401 -0.000000053 -0.000005788 -0.000000443 0.000000058 0.000001292 0.000001191 0.000002034 0.000005547 0.000001119 -0.000000998 0.000004656 0.000000301 -0.000000610 0.000001461 -0.000000582 0.000001009 0.000005698 0.000001746 0.000000026 -0.000001235 -0.000000801 0.000001955 0.000002056 -0.000003689 -0.000000771 -0.000000084 -0.000002519 -0.000000665 -0.000006105 0.000003521 0.000000006 -0.000003838 0.000001699 0.000000381 0.000002908 0.000002068 -0.000001631 -0.000001212 0.000003212 0.000001184 0.000003980 0.000001048 0.000002402 0.000003751 0.000000445 0.000000367 0.000006354 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-DEPAZ10 PAULAPLA Optimization pyrifenox_E CONF49 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 CONF49 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/CONF49/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 1.763 1.7614 1.3989 1.4338 1.2794 1.3385 1.3395 1.517 1.516 1.0905 1.09 1.4891 1.399 1.3993 1.3967 1.3982 1.3905 1.3907 1.0831 1.3913 1.0839 1.0867 1.3906 1.0817 1.3899 1.0822 1.3929 1.0838 1.0859 1.0938 1.0939 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.4648 112.9511 117.5091 109.533 109.0286 109.8019 109.5392 110.5933 108.3155 125.7268 115.4166 118.5556 122.7834 119.4904 117.6747 121.9528 120.5312 117.4817 120.0533 117.7999 122.1197 121.634 118.7342 119.6277 119.09 120.0529 120.8568 124.0619 116.2584 119.6795 118.1579 120.7362 121.104 118.6343 120.625 120.7395 118.7774 119.446 121.7762 118.7588 121.0815 120.1597 123.0977 116.4339 120.4683 110.7249 110.8317 105.3593 110.0514 109.9032 109.8747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 176.9506 60.3689 -62.0559 179.1456 1.5496 175.1231 0.0122 179.8099 -0.1978 179.9419 90.4535 -82.9374 -149.6957 36.9134 -31.1745 155.4346 -86.7431 91.0743 153.7194 -28.4632 34.4077 -147.7748 116.1556 -66.5153 -69.7822 107.5469 -4.8297 177.1051 177.7955 -0.2697 -177.122 2.1361 0.3425 179.6006 178.036 -1.7664 0.155 -179.6473 -177.9072 2.3016 0.0054 -179.7857 -178.2908 1.2106 -0.184 179.3175 0.041 179.6505 -179.2106 0.3988 -0.3261 179.7117 179.4746 -0.4876 -179.6372 0.5909 0.8633 -178.9086 179.7068 -0.5227 0.0978 179.8683 0.3588 -179.7864 -179.6787 0.1761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00431 0.00469 0.00550 0.01404 0.01474 0.01505 0.01681 0.01695 0.01725 0.01884 0.02023 0.02157 0.02402 0.02430 0.02475 0.02745 0.02776 0.02975 0.03003 0.03210 0.03468 0.03822 0.04870 0.05443 0.06181 0.07995 0.08374 0.08418 0.10807 0.11285 0.11767 0.11876 0.12275 0.12388 0.12857 0.12958 0.13293 0.15278 0.15454 0.16750 0.17559 0.17808 0.18187 0.18509 0.18546 0.18694 0.19128 0.19513 0.19774 0.20771 0.22398 0.22668 0.23830 0.24862 0.25331 0.27869 0.28565 0.29363 0.31272 0.32301 0.33064 0.33186 0.33827 0.34097 0.34495 0.34797 0.34975 0.35153 0.35813 0.35955 0.36071 0.36243 0.36468 0.37555 0.41654 0.41843 0.43163 0.43583 0.46253 0.46428 0.46748 0.47078 0.49174 0.50515 0.53761 0.72595 Angle between quadratic step and forces= 76.95 degrees. 1 2 0.00077199 0.00000024 0.00000015 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 3.33157 3.32862 2.64363 2.70944 2.41770 2.52947 2.53136 2.86671 2.86482 2.06075 2.05979 2.81401 2.64375 2.64437 2.63947 2.64217 2.62761 2.62810 2.04684 2.62914 2.04830 2.05362 2.62792 2.04407 2.62646 2.04511 2.63219 2.04815 2.05211 2.06706 2.06711 2.06120 1.91052 1.97137 2.05092 1.91171 1.90291 1.91640 1.91182 1.93022 1.89046 2.19435 2.01440 2.06918 2.14297 2.08550 2.05381 2.12848 2.10367 2.05044 2.09533 2.05600 2.13139 2.12291 2.07230 2.08790 2.07851 2.09532 2.10935 2.16529 2.02909 2.08880 2.06224 2.10724 2.11366 2.07056 2.10530 2.10730 2.07306 2.08473 2.12540 2.07273 2.11327 2.09718 2.14846 2.03216 2.10257 1.93251 1.93438 1.83887 1.92076 1.91817 1.91767 3.08837 1.05364 -1.08308 3.12668 0.02705 3.05647 0.00021 3.13827 -0.00345 3.14058 1.57871 -1.44753 -2.61268 0.64426 -0.54410 2.71285 -1.51395 1.58955 2.68291 -0.49678 0.60053 -2.57916 2.02730 -1.16091 -1.21793 1.87705 -0.08429 3.09107 3.10312 -0.00471 -3.09136 0.03728 0.00598 3.13462 3.10731 -0.03083 0.00271 -3.13544 -3.10507 0.04017 0.00009 -3.13785 -3.11176 0.02113 -0.00321 3.12968 0.00072 3.13549 -3.12782 0.00696 -0.00569 3.13656 3.13242 -0.00851 -3.13526 0.01031 0.01507 -3.12254 3.13648 -0.00912 0.00171 3.13929 0.00626 -3.13786 -3.13598 0.00307 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00003 0.00002 0.00001 0.00002 -0.00004 0.00050 0.00045 0.00052 0.00047 0.00048 0.00043 0.00063 0.00061 0.00061 0.00058 0.00065 0.00063 0.00005 0.00009 0.00009 0.00014 0.00005 0.00005 0.00001 0.00001 -0.00005 -0.00005 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00000 -0.00004 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00004 0.00003 3.33155 3.32861 2.64360 2.70944 2.41770 2.52946 2.53135 2.86669 2.86483 2.06075 2.05980 2.81402 2.64375 2.64438 2.63948 2.64216 2.62762 2.62810 2.04684 2.62913 2.04830 2.05362 2.62791 2.04407 2.62646 2.04511 2.63219 2.04814 2.05211 2.06706 2.06711 2.06120 1.91053 1.97139 2.05094 1.91172 1.90292 1.91642 1.91182 1.93022 1.89042 2.19436 2.01438 2.06920 2.14303 2.08547 2.05380 2.12847 2.10369 2.05043 2.09533 2.05598 2.13140 2.12292 2.07230 2.08789 2.07852 2.09532 2.10934 2.16529 2.02909 2.08880 2.06224 2.10725 2.11366 2.07056 2.10530 2.10731 2.07306 2.08472 2.12540 2.07273 2.11327 2.09718 2.14845 2.03216 2.10257 1.93252 1.93438 1.83886 1.92077 1.91817 1.91767 3.08840 1.05377 -1.08296 3.12681 0.02703 3.05651 0.00024 3.13828 -0.00344 3.14054 1.57921 -1.44708 -2.61217 0.64473 -0.54362 2.71328 -1.51332 1.59015 2.68352 -0.49619 0.60118 -2.57853 2.02735 -1.16082 -1.21783 1.87718 -0.08424 3.09112 3.10312 -0.00470 -3.09141 0.03723 0.00597 3.13462 3.10731 -0.03082 0.00273 -3.13540 -3.10509 0.04017 0.00005 -3.13788 -3.11177 0.02113 -0.00322 3.12968 0.00072 3.13548 -3.12781 0.00695 -0.00568 3.13658 3.13242 -0.00851 -3.13525 0.01032 0.01507 -3.12254 3.13647 -0.00913 0.00172 3.13931 0.00623 -3.13784 -3.13602 0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003026 0.000772 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.942322e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.8317181710 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 -0.0330826516 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.413352 0.000000 4.815150 8.073587 0.000000 3.921452 6.713322 1.398947 0.000000 6.375815 7.222725 5.604791 5.347973 0.000000 3.438149 6.863661 2.711521 2.490929 3.787299 0.000000 3.102551 6.039864 2.233775 1.279393 4.495681 1.517000 0.000000 2.745140 4.552278 3.604516 2.343003 4.673041 2.584253 1.489108 0.000000 4.739023 7.165289 3.370310 3.289630 2.417229 1.515998 2.477377 3.282761 0.000000 1.762990 4.006418 4.638753 3.425367 5.494169 3.302581 2.535890 1.399015 4.223534 0.000000 4.029818 4.015835 4.285856 3.022271 4.530104 3.558899 2.495431 1.399338 3.739036 2.394555 0.000000 5.942184 8.274929 3.302580 3.660554 2.795462 2.547620 3.299521 4.316000 1.396748 5.427235 4.583484 0.000000 5.073955 6.614422 4.659425 4.314383 1.338537 2.531152 3.321290 3.563653 1.398177 4.323493 3.736656 2.389183 0.000000 2.707051 2.719360 5.928541 4.637411 6.101709 4.574504 3.817043 2.441155 5.286708 1.390472 2.788926 6.514268 5.090431 0.000000 4.541308 2.727891 5.650781 4.341325 5.233424 4.762504 3.786539 2.435922 4.899366 2.779091 1.390733 5.816863 4.591141 2.429241 0.000000 3.998565 1.761429 6.329318 4.982501 5.961176 5.154149 4.278688 2.790866 5.544708 2.385845 2.391327 6.654110 5.180813 1.390635 1.389863 0.000000 7.117547 8.786347 4.551879 4.852643 2.402555 3.811410 4.497171 5.288269 2.403358 6.424316 5.261076 1.391279 2.718488 7.356125 6.347371 7.296461 0.000000 7.256487 8.272571 5.535871 5.546043 1.339539 4.254788 4.948282 5.395644 2.740518 6.407837 5.200833 2.395947 2.289628 7.133346 6.052501 6.950972 1.392896 0.000000 5.856728 8.897582 1.433772 2.312902 6.835552 4.141511 3.469817 4.653412 4.722434 5.675139 5.163893 4.435385 5.991173 6.889871 6.467739 7.209012 5.534243 6.620355 0.000000 2.841986 6.533226 3.684302 3.294350 3.980543 1.090502 2.137573 2.701157 2.143194 2.957121 3.804897 3.392449 2.653999 4.146833 4.793881 4.909324 4.524256 4.714150 5.091141 0.000000 3.870260 7.850225 2.391502 2.691129 4.530868 1.089994 2.147021 3.457221 2.156098 4.104548 4.495855 2.722562 3.373564 5.447464 5.749926 6.124247 4.083898 4.783708 3.764144 1.767580 0.000000 4.886122 4.871612 4.003776 2.918750 4.259828 3.688145 2.675949 2.142114 3.561971 3.375571 1.083139 4.100759 3.666821 3.872035 2.143992 3.375081 4.640226 4.680026 4.773205 4.190296 4.547332 0.000000 6.116537 8.884187 2.671532 3.416940 3.879364 2.764084 3.383493 4.642041 2.154565 5.773620 5.035193 1.083915 3.380437 6.971861 6.362517 7.197995 2.158112 3.388184 3.654631 3.744967 2.554989 4.523065 0.000000 4.491736 5.880453 5.149644 4.586192 2.063920 2.730826 3.419587 3.302186 2.154196 3.740414 3.568840 3.380441 1.086727 4.351063 4.198012 4.531051 3.804874 3.259019 6.517352 2.441396 3.688409 3.802142 4.289954 0.000000 2.836449 2.864835 6.767789 5.518369 6.928300 5.323342 4.688566 3.419383 6.132142 2.154258 3.870542 7.414841 5.900176 1.081677 3.410504 2.158246 8.283984 8.025985 7.723561 4.740383 6.127208 4.953665 7.863677 5.059868 0.000000 5.623445 2.873098 6.339609 5.081014 5.519957 5.608139 4.648349 3.415647 5.530530 3.861312 2.153783 6.303199 5.116726 3.408744 1.082225 2.154200 6.640187 6.251821 7.056489 5.718682 6.600367 2.477529 6.889129 4.817251 4.303811 0.000000 8.066659 9.731269 4.984810 5.477092 3.371014 4.703148 5.319299 6.196966 3.396113 7.392313 6.116865 2.160391 3.801573 8.346951 7.222097 8.246066 1.083832 2.152161 5.757081 5.491540 4.818460 5.385656 2.506762 4.887550 9.297334 7.441799 0.000000 8.284366 8.888999 6.525076 6.547510 2.066088 5.339674 5.991748 6.359301 3.826105 7.365888 6.022903 3.387337 3.259348 7.993012 6.753328 7.693101 2.157162 1.085928 7.531136 5.770256 5.857453 5.445554 4.298881 4.123890 8.882877 6.812767 2.488061 0.000000 6.401596 8.758737 2.088586 2.585067 6.841416 4.636726 3.793721 4.780667 4.981733 5.931285 4.991662 4.595041 6.136275 7.025814 6.239661 7.135881 5.507002 6.549860 1.093842 5.628123 4.460693 4.430717 3.913802 6.710826 7.934372 6.679181 5.655122 7.377634 0.000000 5.655243 8.895207 2.089914 2.600080 7.627746 4.601571 3.775521 4.815537 5.435576 5.641521 5.441072 5.344948 6.673981 6.824632 6.656376 7.248201 6.515308 7.538687 1.093868 5.416497 4.210783 5.217761 4.609977 7.065015 7.566291 7.306455 6.805500 8.484993 1.792631 0.000000 6.607743 9.903366 2.018383 3.226658 7.188985 4.604527 4.243250 5.552669 5.074840 6.566591 6.099801 4.561884 6.417272 7.833259 7.439423 8.192388 5.602787 6.822996 1.090740 5.576274 4.022778 5.658154 3.608796 7.041572 8.651177 8.020185 5.668303 7.694871 1.788448 1.788156 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3946009 0.2009429 0.1631667 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= 1.21D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.40D-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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06419675306 -1646.06419675 1 1.640790469821e+03 -7.055380270954e+03 2.178728112152e+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. 9561 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= 810000000 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= 2.57D+02 4.95D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 3.98D+01 7.22D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.75D-01 4.24D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 2.26D-03 2.92D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 6.07D-06 2.19D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.23D-08 1.13D-05. 46 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.90D-11 4.22D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.59D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 603 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.022 -33.821 282.717 -30.411 -23.559 233.465 357.021 -39.955 318.969 -39.723 -33.470 276.683 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51384.800S Mon Nov 22 21:38:34 2021 1.30318357e+00 -7.76396442e-01 -6.07889296e-01 3.27021699e+02 -3.38213875e+01 2.82716881e+02 -3.04105897e+01 -2.35592470e+01 2.33464506e+02 -5.9266 -0.0025 -0.0024 -0.0020 2.3636 6.9572 18.5720 26.8793 29.4150 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 17.6959 26.6234 29.3000 49.8519 63.9230 98.2373 111.4566 143.8460 169.6172 176.4458 192.8656 200.5171 242.4698 293.5630 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0.0210303 -0.0315959 0.108829 -0.0257776 0.1204941 0.06522 0.1032989 0.0841498 0.0436869 0.0944544 0.044391 -0.0249056 0.0204223 0.003399 0.1374865 0.0058499 0.1291877 0.0028991 0.0278738 0.0069707 -0.1024176 0.1171008 0.0251366 -0.0381553 0.0437646 -0.0918654 -0.1586303 0.0527452 -0.0027242 0.0445252 0.1599439 -0.1458665 0.0403688 0.0273664 0.1252885 -0.0203635 -0.1263951 -0.0244462 0.0305047 -0.058966 0.0194066 -0.0286875 0.0231253 -0.0405548 0.0962877 345.132402|5.2649517|226.9441828|-11.2135058|-33.0803352|271.126502 -0.000005926 0.000000980 -0.000006370 0.000002753 -0.000000295 -0.000007058 -0.000007524 -0.000003593 0.000004325 0.000004834 0.000005010 0.000004494 0.000008553 -0.000003727 -0.000000024 -0.000004527 -0.000005268 -0.000000373 0.000002139 0.000003827 -0.000007766 0.000001471 -0.000001711 0.000010321 -0.000001763 0.000000872 0.000001211 -0.000001893 0.000000010 -0.000005256 0.000000106 -0.000001156 -0.000004579 -0.000001899 0.000002650 0.000001473 -0.000000082 0.000002691 -0.000006407 -0.000004086 -0.000002383 -0.000000176 -0.000000840 -0.000002594 -0.000003279 0.000000390 -0.000000053 -0.000005809 -0.000000446 0.000000052 0.000001302 0.000001196 0.000002036 0.000005544 0.000001114 -0.000000997 0.000004658 0.000000299 -0.000000610 0.000001462 -0.000000579 0.000001009 0.000005698 0.000001744 0.000000025 -0.000001229 -0.000000809 0.000001957 0.000002057 -0.000003697 -0.000000774 -0.000000077 -0.000002520 -0.000000666 -0.000006101 0.000003523 0.000000006 -0.000003832 0.000001696 0.000000380 0.000002912 0.000002067 -0.000001634 -0.000001208 0.000003213 0.000001184 0.000003983 0.000001048 0.000002404 0.000003749 0.000000442 0.000000366 0.000006355 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 22-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/CONF49/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 CONF49 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 1589.8317181710 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 -0.0330826516 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.413352 0.000000 4.815150 8.073587 0.000000 3.921452 6.713322 1.398947 0.000000 6.375815 7.222725 5.604791 5.347973 0.000000 3.438149 6.863661 2.711521 2.490929 3.787299 0.000000 3.102551 6.039864 2.233775 1.279393 4.495681 1.517000 0.000000 2.745140 4.552278 3.604516 2.343003 4.673041 2.584253 1.489108 0.000000 4.739023 7.165289 3.370310 3.289630 2.417229 1.515998 2.477377 3.282761 0.000000 1.762990 4.006418 4.638753 3.425367 5.494169 3.302581 2.535890 1.399015 4.223534 0.000000 4.029818 4.015835 4.285856 3.022271 4.530104 3.558899 2.495431 1.399338 3.739036 2.394555 0.000000 5.942184 8.274929 3.302580 3.660554 2.795462 2.547620 3.299521 4.316000 1.396748 5.427235 4.583484 0.000000 5.073955 6.614422 4.659425 4.314383 1.338537 2.531152 3.321290 3.563653 1.398177 4.323493 3.736656 2.389183 0.000000 2.707051 2.719360 5.928541 4.637411 6.101709 4.574504 3.817043 2.441155 5.286708 1.390472 2.788926 6.514268 5.090431 0.000000 4.541308 2.727891 5.650781 4.341325 5.233424 4.762504 3.786539 2.435922 4.899366 2.779091 1.390733 5.816863 4.591141 2.429241 0.000000 3.998565 1.761429 6.329318 4.982501 5.961176 5.154149 4.278688 2.790866 5.544708 2.385845 2.391327 6.654110 5.180813 1.390635 1.389863 0.000000 7.117547 8.786347 4.551879 4.852643 2.402555 3.811410 4.497171 5.288269 2.403358 6.424316 5.261076 1.391279 2.718488 7.356125 6.347371 7.296461 0.000000 7.256487 8.272571 5.535871 5.546043 1.339539 4.254788 4.948282 5.395644 2.740518 6.407837 5.200833 2.395947 2.289628 7.133346 6.052501 6.950972 1.392896 0.000000 5.856728 8.897582 1.433772 2.312902 6.835552 4.141511 3.469817 4.653412 4.722434 5.675139 5.163893 4.435385 5.991173 6.889871 6.467739 7.209012 5.534243 6.620355 0.000000 2.841986 6.533226 3.684302 3.294350 3.980543 1.090502 2.137573 2.701157 2.143194 2.957121 3.804897 3.392449 2.653999 4.146833 4.793881 4.909324 4.524256 4.714150 5.091141 0.000000 3.870260 7.850225 2.391502 2.691129 4.530868 1.089994 2.147021 3.457221 2.156098 4.104548 4.495855 2.722562 3.373564 5.447464 5.749926 6.124247 4.083898 4.783708 3.764144 1.767580 0.000000 4.886122 4.871612 4.003776 2.918750 4.259828 3.688145 2.675949 2.142114 3.561971 3.375571 1.083139 4.100759 3.666821 3.872035 2.143992 3.375081 4.640226 4.680026 4.773205 4.190296 4.547332 0.000000 6.116537 8.884187 2.671532 3.416940 3.879364 2.764084 3.383493 4.642041 2.154565 5.773620 5.035193 1.083915 3.380437 6.971861 6.362517 7.197995 2.158112 3.388184 3.654631 3.744967 2.554989 4.523065 0.000000 4.491736 5.880453 5.149644 4.586192 2.063920 2.730826 3.419587 3.302186 2.154196 3.740414 3.568840 3.380441 1.086727 4.351063 4.198012 4.531051 3.804874 3.259019 6.517352 2.441396 3.688409 3.802142 4.289954 0.000000 2.836449 2.864835 6.767789 5.518369 6.928300 5.323342 4.688566 3.419383 6.132142 2.154258 3.870542 7.414841 5.900176 1.081677 3.410504 2.158246 8.283984 8.025985 7.723561 4.740383 6.127208 4.953665 7.863677 5.059868 0.000000 5.623445 2.873098 6.339609 5.081014 5.519957 5.608139 4.648349 3.415647 5.530530 3.861312 2.153783 6.303199 5.116726 3.408744 1.082225 2.154200 6.640187 6.251821 7.056489 5.718682 6.600367 2.477529 6.889129 4.817251 4.303811 0.000000 8.066659 9.731269 4.984810 5.477092 3.371014 4.703148 5.319299 6.196966 3.396113 7.392313 6.116865 2.160391 3.801573 8.346951 7.222097 8.246066 1.083832 2.152161 5.757081 5.491540 4.818460 5.385656 2.506762 4.887550 9.297334 7.441799 0.000000 8.284366 8.888999 6.525076 6.547510 2.066088 5.339674 5.991748 6.359301 3.826105 7.365888 6.022903 3.387337 3.259348 7.993012 6.753328 7.693101 2.157162 1.085928 7.531136 5.770256 5.857453 5.445554 4.298881 4.123890 8.882877 6.812767 2.488061 0.000000 6.401596 8.758737 2.088586 2.585067 6.841416 4.636726 3.793721 4.780667 4.981733 5.931285 4.991662 4.595041 6.136275 7.025814 6.239661 7.135881 5.507002 6.549860 1.093842 5.628123 4.460693 4.430717 3.913802 6.710826 7.934372 6.679181 5.655122 7.377634 0.000000 5.655243 8.895207 2.089914 2.600080 7.627746 4.601571 3.775521 4.815537 5.435576 5.641521 5.441072 5.344948 6.673981 6.824632 6.656376 7.248201 6.515308 7.538687 1.093868 5.416497 4.210783 5.217761 4.609977 7.065015 7.566291 7.306455 6.805500 8.484993 1.792631 0.000000 6.607743 9.903366 2.018383 3.226658 7.188985 4.604527 4.243250 5.552669 5.074840 6.566591 6.099801 4.561884 6.417272 7.833259 7.439423 8.192388 5.602787 6.822996 1.090740 5.576274 4.022778 5.658154 3.608796 7.041572 8.651177 8.020185 5.668303 7.694871 1.788448 1.788156 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3946009 0.2009429 0.1631667 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= 1.21D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.40D-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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06419675296 -1646.06419675 1 1.640790469700e+03 -7.055380272728e+03 2.178728114047e+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. PT844.600S Mon Nov 22 21:39:14 2021 GINC-DEPAZ10 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641968 RMSD=5.676e-09 Dipole=1.5367019,-0.1787063,-0.5265131 Quadrupole=5.3775624,-9.5162541,4.1386917,3.4737393,-5.5696547,0.1539627 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1160328164 -1.3114216744 2.9351701355 0 -4.6063908163 -1.9468515016 -0.0207205112 0 3.3801842333 -0.8078821087 -0.3372270522 0 2.068273965 -1.2933709886 -0.3215560048 0 -0.0550316418 3.5343138784 -1.2080343243 0 1.6014422237 0.8404065547 0.8758542085 0 1.2517808098 -0.5054956364 0.2695759525 0 -0.1794698934 -0.9135197611 0.2197614267 0 1.41921488 1.9277733637 -0.1646635634 0 -0.9131925858 -1.2441146179 1.3641391337 0 -0.8514018445 -0.9207382935 -1.0076755749 0 2.4354171428 2.2734085664 -1.0584050654 0 0.1960622608 2.5934920876 -0.2896190489 0 -2.2646771178 -1.5662802587 1.308363366 0 -2.2027447545 -1.2368355496 -1.0976383495 0 -2.8923374207 -1.5507875734 0.0675296477 0 2.1898257426 3.2521015334 -2.0162688693 0 0.9327567649 3.8507526425 -2.0556812615 0 4.2407738111 -1.7765066116 -0.9511125737 0 0.9411079835 1.0313553517 1.7224313516 0 2.6289380813 0.8259224001 1.2393500338 0 -0.3014074955 -0.6610603829 -1.9039258496 0 3.3985921552 1.7793899553 -1.0026359434 0 -0.6181992416 2.3549918961 0.389403345 0 -2.8078279936 -1.8292043035 2.2060732602 0 -2.707541289 -1.2319132446 -2.0549092262 0 2.9565204047 3.5485568538 -2.7226576347 0 0.7098399214 4.6152252576 -2.7940105881 0 3.9300358126 -1.9726021334 -1.9813937212 0 4.2489655826 -2.7082224725 -0.3780624311 0 5.2345076881 -1.326920412 -0.9421664862 Gaussian 16 22-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/CONF49/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 CONF49 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 1589.8317181710 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 -0.0330826516 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.413352 0.000000 4.815150 8.073587 0.000000 3.921452 6.713322 1.398947 0.000000 6.375815 7.222725 5.604791 5.347973 0.000000 3.438149 6.863661 2.711521 2.490929 3.787299 0.000000 3.102551 6.039864 2.233775 1.279393 4.495681 1.517000 0.000000 2.745140 4.552278 3.604516 2.343003 4.673041 2.584253 1.489108 0.000000 4.739023 7.165289 3.370310 3.289630 2.417229 1.515998 2.477377 3.282761 0.000000 1.762990 4.006418 4.638753 3.425367 5.494169 3.302581 2.535890 1.399015 4.223534 0.000000 4.029818 4.015835 4.285856 3.022271 4.530104 3.558899 2.495431 1.399338 3.739036 2.394555 0.000000 5.942184 8.274929 3.302580 3.660554 2.795462 2.547620 3.299521 4.316000 1.396748 5.427235 4.583484 0.000000 5.073955 6.614422 4.659425 4.314383 1.338537 2.531152 3.321290 3.563653 1.398177 4.323493 3.736656 2.389183 0.000000 2.707051 2.719360 5.928541 4.637411 6.101709 4.574504 3.817043 2.441155 5.286708 1.390472 2.788926 6.514268 5.090431 0.000000 4.541308 2.727891 5.650781 4.341325 5.233424 4.762504 3.786539 2.435922 4.899366 2.779091 1.390733 5.816863 4.591141 2.429241 0.000000 3.998565 1.761429 6.329318 4.982501 5.961176 5.154149 4.278688 2.790866 5.544708 2.385845 2.391327 6.654110 5.180813 1.390635 1.389863 0.000000 7.117547 8.786347 4.551879 4.852643 2.402555 3.811410 4.497171 5.288269 2.403358 6.424316 5.261076 1.391279 2.718488 7.356125 6.347371 7.296461 0.000000 7.256487 8.272571 5.535871 5.546043 1.339539 4.254788 4.948282 5.395644 2.740518 6.407837 5.200833 2.395947 2.289628 7.133346 6.052501 6.950972 1.392896 0.000000 5.856728 8.897582 1.433772 2.312902 6.835552 4.141511 3.469817 4.653412 4.722434 5.675139 5.163893 4.435385 5.991173 6.889871 6.467739 7.209012 5.534243 6.620355 0.000000 2.841986 6.533226 3.684302 3.294350 3.980543 1.090502 2.137573 2.701157 2.143194 2.957121 3.804897 3.392449 2.653999 4.146833 4.793881 4.909324 4.524256 4.714150 5.091141 0.000000 3.870260 7.850225 2.391502 2.691129 4.530868 1.089994 2.147021 3.457221 2.156098 4.104548 4.495855 2.722562 3.373564 5.447464 5.749926 6.124247 4.083898 4.783708 3.764144 1.767580 0.000000 4.886122 4.871612 4.003776 2.918750 4.259828 3.688145 2.675949 2.142114 3.561971 3.375571 1.083139 4.100759 3.666821 3.872035 2.143992 3.375081 4.640226 4.680026 4.773205 4.190296 4.547332 0.000000 6.116537 8.884187 2.671532 3.416940 3.879364 2.764084 3.383493 4.642041 2.154565 5.773620 5.035193 1.083915 3.380437 6.971861 6.362517 7.197995 2.158112 3.388184 3.654631 3.744967 2.554989 4.523065 0.000000 4.491736 5.880453 5.149644 4.586192 2.063920 2.730826 3.419587 3.302186 2.154196 3.740414 3.568840 3.380441 1.086727 4.351063 4.198012 4.531051 3.804874 3.259019 6.517352 2.441396 3.688409 3.802142 4.289954 0.000000 2.836449 2.864835 6.767789 5.518369 6.928300 5.323342 4.688566 3.419383 6.132142 2.154258 3.870542 7.414841 5.900176 1.081677 3.410504 2.158246 8.283984 8.025985 7.723561 4.740383 6.127208 4.953665 7.863677 5.059868 0.000000 5.623445 2.873098 6.339609 5.081014 5.519957 5.608139 4.648349 3.415647 5.530530 3.861312 2.153783 6.303199 5.116726 3.408744 1.082225 2.154200 6.640187 6.251821 7.056489 5.718682 6.600367 2.477529 6.889129 4.817251 4.303811 0.000000 8.066659 9.731269 4.984810 5.477092 3.371014 4.703148 5.319299 6.196966 3.396113 7.392313 6.116865 2.160391 3.801573 8.346951 7.222097 8.246066 1.083832 2.152161 5.757081 5.491540 4.818460 5.385656 2.506762 4.887550 9.297334 7.441799 0.000000 8.284366 8.888999 6.525076 6.547510 2.066088 5.339674 5.991748 6.359301 3.826105 7.365888 6.022903 3.387337 3.259348 7.993012 6.753328 7.693101 2.157162 1.085928 7.531136 5.770256 5.857453 5.445554 4.298881 4.123890 8.882877 6.812767 2.488061 0.000000 6.401596 8.758737 2.088586 2.585067 6.841416 4.636726 3.793721 4.780667 4.981733 5.931285 4.991662 4.595041 6.136275 7.025814 6.239661 7.135881 5.507002 6.549860 1.093842 5.628123 4.460693 4.430717 3.913802 6.710826 7.934372 6.679181 5.655122 7.377634 0.000000 5.655243 8.895207 2.089914 2.600080 7.627746 4.601571 3.775521 4.815537 5.435576 5.641521 5.441072 5.344948 6.673981 6.824632 6.656376 7.248201 6.515308 7.538687 1.093868 5.416497 4.210783 5.217761 4.609977 7.065015 7.566291 7.306455 6.805500 8.484993 1.792631 0.000000 6.607743 9.903366 2.018383 3.226658 7.188985 4.604527 4.243250 5.552669 5.074840 6.566591 6.099801 4.561884 6.417272 7.833259 7.439423 8.192388 5.602787 6.822996 1.090740 5.576274 4.022778 5.658154 3.608796 7.041572 8.651177 8.020185 5.668303 7.694871 1.788448 1.788156 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3946009 0.2009429 0.1631667 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= 1.21D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.40D-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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06419675296 -1646.06419675298 -0.000000000018 -1646.06419675 2 1.640790469593e+03 -7.055380269881e+03 2.178728111308e+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 4.8451 255.89 0.0550 0.000 73 78 -0.19948 73 79 0.14549 74 77 0.24220 74 78 0.16065 74 79 -0.19837 76 77 0.49004 76 78 0.19588 -1645.88614177 2 Singlet-A 4.8920 253.44 0.0332 0.000 72 77 0.16739 73 77 0.14979 73 78 -0.10845 74 77 0.13263 74 79 -0.10838 75 77 -0.32018 76 77 -0.27548 76 78 0.39171 76 79 0.19913 3 Singlet-A 4.9172 252.15 0.0401 0.000 73 77 0.30616 73 79 -0.15187 74 77 -0.12229 74 78 -0.31645 74 79 0.15635 76 77 0.34854 76 79 0.25609 4 Singlet-A 5.0988 243.17 0.2290 0.000 72 77 0.10153 75 77 0.55616 76 77 -0.17785 76 78 0.31125 5 Singlet-A 5.1593 240.31 0.0084 0.000 73 78 -0.14088 74 77 0.25104 75 77 0.18389 75 78 -0.13455 76 77 -0.10204 76 78 -0.35405 76 79 0.38997 76 80 -0.11355 6 Singlet-A 5.1808 239.31 0.0081 0.000 72 80 0.11899 73 77 -0.11401 73 80 -0.31671 74 77 0.11657 74 80 0.41795 76 80 0.34632 7 Singlet-A 5.2520 236.07 0.0230 0.000 71 77 -0.12629 71 80 -0.12939 72 77 0.15946 73 80 0.12236 74 77 -0.33823 74 80 -0.19220 75 78 -0.27400 75 79 0.16220 76 80 0.34025 8 Singlet-A 5.3506 231.72 0.0108 0.000 72 79 -0.11595 73 77 -0.20409 74 77 -0.16769 74 78 0.14503 75 78 0.44789 75 80 -0.10450 76 79 0.36667 9 Singlet-A 5.3821 230.37 0.0179 0.000 72 77 -0.27142 72 78 -0.12298 73 78 0.21997 74 77 0.15344 74 78 0.21964 74 79 0.25254 75 78 -0.10302 75 79 0.27379 75 80 0.10469 76 78 0.19933 76 79 0.21479 10 Singlet-A 5.4533 227.35 0.1348 0.000 73 78 0.16248 73 80 0.20958 74 77 0.34166 74 80 -0.16934 75 78 0.14987 76 80 0.44003 PT21824.500S Mon Nov 22 21:54:33 2021 GINC-DEPAZ10 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641968 RMSD=3.398e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1160328164 -1.3114216744 2.9351701355 0 -4.6063908163 -1.9468515016 -0.0207205112 0 3.3801842333 -0.8078821087 -0.3372270522 0 2.068273965 -1.2933709886 -0.3215560048 0 -0.0550316418 3.5343138784 -1.2080343243 0 1.6014422237 0.8404065547 0.8758542085 0 1.2517808098 -0.5054956364 0.2695759525 0 -0.1794698934 -0.9135197611 0.2197614267 0 1.41921488 1.9277733637 -0.1646635634 0 -0.9131925858 -1.2441146179 1.3641391337 0 -0.8514018445 -0.9207382935 -1.0076755749 0 2.4354171428 2.2734085664 -1.0584050654 0 0.1960622608 2.5934920876 -0.2896190489 0 -2.2646771178 -1.5662802587 1.308363366 0 -2.2027447545 -1.2368355496 -1.0976383495 0 -2.8923374207 -1.5507875734 0.0675296477 0 2.1898257426 3.2521015334 -2.0162688693 0 0.9327567649 3.8507526425 -2.0556812615 0 4.2407738111 -1.7765066116 -0.9511125737 0 0.9411079835 1.0313553517 1.7224313516 0 2.6289380813 0.8259224001 1.2393500338 0 -0.3014074955 -0.6610603829 -1.9039258496 0 3.3985921552 1.7793899553 -1.0026359434 0 -0.6181992416 2.3549918961 0.389403345 0 -2.8078279936 -1.8292043035 2.2060732602 0 -2.707541289 -1.2319132446 -2.0549092262 0 2.9565204047 3.5485568538 -2.7226576347 0 0.7098399214 4.6152252576 -2.7940105881 0 3.9300358126 -1.9726021334 -1.9813937212 0 4.2489655826 -2.7082224725 -0.3780624311 0 5.2345076881 -1.326920412 -0.9421664862 Gaussian 16 22-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/CONF49/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 CONF49 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 1589.8317181710 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 -0.0330826516 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.413352 0.000000 4.815150 8.073587 0.000000 3.921452 6.713322 1.398947 0.000000 6.375815 7.222725 5.604791 5.347973 0.000000 3.438149 6.863661 2.711521 2.490929 3.787299 0.000000 3.102551 6.039864 2.233775 1.279393 4.495681 1.517000 0.000000 2.745140 4.552278 3.604516 2.343003 4.673041 2.584253 1.489108 0.000000 4.739023 7.165289 3.370310 3.289630 2.417229 1.515998 2.477377 3.282761 0.000000 1.762990 4.006418 4.638753 3.425367 5.494169 3.302581 2.535890 1.399015 4.223534 0.000000 4.029818 4.015835 4.285856 3.022271 4.530104 3.558899 2.495431 1.399338 3.739036 2.394555 0.000000 5.942184 8.274929 3.302580 3.660554 2.795462 2.547620 3.299521 4.316000 1.396748 5.427235 4.583484 0.000000 5.073955 6.614422 4.659425 4.314383 1.338537 2.531152 3.321290 3.563653 1.398177 4.323493 3.736656 2.389183 0.000000 2.707051 2.719360 5.928541 4.637411 6.101709 4.574504 3.817043 2.441155 5.286708 1.390472 2.788926 6.514268 5.090431 0.000000 4.541308 2.727891 5.650781 4.341325 5.233424 4.762504 3.786539 2.435922 4.899366 2.779091 1.390733 5.816863 4.591141 2.429241 0.000000 3.998565 1.761429 6.329318 4.982501 5.961176 5.154149 4.278688 2.790866 5.544708 2.385845 2.391327 6.654110 5.180813 1.390635 1.389863 0.000000 7.117547 8.786347 4.551879 4.852643 2.402555 3.811410 4.497171 5.288269 2.403358 6.424316 5.261076 1.391279 2.718488 7.356125 6.347371 7.296461 0.000000 7.256487 8.272571 5.535871 5.546043 1.339539 4.254788 4.948282 5.395644 2.740518 6.407837 5.200833 2.395947 2.289628 7.133346 6.052501 6.950972 1.392896 0.000000 5.856728 8.897582 1.433772 2.312902 6.835552 4.141511 3.469817 4.653412 4.722434 5.675139 5.163893 4.435385 5.991173 6.889871 6.467739 7.209012 5.534243 6.620355 0.000000 2.841986 6.533226 3.684302 3.294350 3.980543 1.090502 2.137573 2.701157 2.143194 2.957121 3.804897 3.392449 2.653999 4.146833 4.793881 4.909324 4.524256 4.714150 5.091141 0.000000 3.870260 7.850225 2.391502 2.691129 4.530868 1.089994 2.147021 3.457221 2.156098 4.104548 4.495855 2.722562 3.373564 5.447464 5.749926 6.124247 4.083898 4.783708 3.764144 1.767580 0.000000 4.886122 4.871612 4.003776 2.918750 4.259828 3.688145 2.675949 2.142114 3.561971 3.375571 1.083139 4.100759 3.666821 3.872035 2.143992 3.375081 4.640226 4.680026 4.773205 4.190296 4.547332 0.000000 6.116537 8.884187 2.671532 3.416940 3.879364 2.764084 3.383493 4.642041 2.154565 5.773620 5.035193 1.083915 3.380437 6.971861 6.362517 7.197995 2.158112 3.388184 3.654631 3.744967 2.554989 4.523065 0.000000 4.491736 5.880453 5.149644 4.586192 2.063920 2.730826 3.419587 3.302186 2.154196 3.740414 3.568840 3.380441 1.086727 4.351063 4.198012 4.531051 3.804874 3.259019 6.517352 2.441396 3.688409 3.802142 4.289954 0.000000 2.836449 2.864835 6.767789 5.518369 6.928300 5.323342 4.688566 3.419383 6.132142 2.154258 3.870542 7.414841 5.900176 1.081677 3.410504 2.158246 8.283984 8.025985 7.723561 4.740383 6.127208 4.953665 7.863677 5.059868 0.000000 5.623445 2.873098 6.339609 5.081014 5.519957 5.608139 4.648349 3.415647 5.530530 3.861312 2.153783 6.303199 5.116726 3.408744 1.082225 2.154200 6.640187 6.251821 7.056489 5.718682 6.600367 2.477529 6.889129 4.817251 4.303811 0.000000 8.066659 9.731269 4.984810 5.477092 3.371014 4.703148 5.319299 6.196966 3.396113 7.392313 6.116865 2.160391 3.801573 8.346951 7.222097 8.246066 1.083832 2.152161 5.757081 5.491540 4.818460 5.385656 2.506762 4.887550 9.297334 7.441799 0.000000 8.284366 8.888999 6.525076 6.547510 2.066088 5.339674 5.991748 6.359301 3.826105 7.365888 6.022903 3.387337 3.259348 7.993012 6.753328 7.693101 2.157162 1.085928 7.531136 5.770256 5.857453 5.445554 4.298881 4.123890 8.882877 6.812767 2.488061 0.000000 6.401596 8.758737 2.088586 2.585067 6.841416 4.636726 3.793721 4.780667 4.981733 5.931285 4.991662 4.595041 6.136275 7.025814 6.239661 7.135881 5.507002 6.549860 1.093842 5.628123 4.460693 4.430717 3.913802 6.710826 7.934372 6.679181 5.655122 7.377634 0.000000 5.655243 8.895207 2.089914 2.600080 7.627746 4.601571 3.775521 4.815537 5.435576 5.641521 5.441072 5.344948 6.673981 6.824632 6.656376 7.248201 6.515308 7.538687 1.093868 5.416497 4.210783 5.217761 4.609977 7.065015 7.566291 7.306455 6.805500 8.484993 1.792631 0.000000 6.607743 9.903366 2.018383 3.226658 7.188985 4.604527 4.243250 5.552669 5.074840 6.566591 6.099801 4.561884 6.417272 7.833259 7.439423 8.192388 5.602787 6.822996 1.090740 5.576274 4.022778 5.658154 3.608796 7.041572 8.651177 8.020185 5.668303 7.694871 1.788448 1.788156 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3946009 0.2009429 0.1631667 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= 1.16D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.89D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 973 970 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06769638108 -1646.12384565690 -0.056149275814 -1646.12379815466 0.000047502231 -1646.12419429195 -0.000396137281 -1646.12423023834 -0.000035946394 -1646.12423332267 -0.000003084327 -1646.12423361389 -0.000000291222 -1646.12423363715 -0.000000023263 -1646.12423364348 -0.000000006326 -1646.12423364344 0.000000000043 -1646.12423364398 -0.000000000548 -1646.12423364384 0.000000000138 -1646.12423364 12 1.640520191010e+03 -7.055483214662e+03 2.179041297780e+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. PT23446.800S Mon Nov 22 22:10:56 2021 GINC-DEPAZ10 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1242336 RMSD=6.229e-09 Dipole=1.5152765,-0.1524443,-0.4995048 Quadrupole=5.1955687,-9.2175213,4.0219526,3.504774,-5.3537592,0.1677378 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1160328164 -1.3114216744 2.9351701355 0 -4.6063908163 -1.9468515016 -0.0207205112 0 3.3801842333 -0.8078821087 -0.3372270522 0 2.068273965 -1.2933709886 -0.3215560048 0 -0.0550316418 3.5343138784 -1.2080343243 0 1.6014422237 0.8404065547 0.8758542085 0 1.2517808098 -0.5054956364 0.2695759525 0 -0.1794698934 -0.9135197611 0.2197614267 0 1.41921488 1.9277733637 -0.1646635634 0 -0.9131925858 -1.2441146179 1.3641391337 0 -0.8514018445 -0.9207382935 -1.0076755749 0 2.4354171428 2.2734085664 -1.0584050654 0 0.1960622608 2.5934920876 -0.2896190489 0 -2.2646771178 -1.5662802587 1.308363366 0 -2.2027447545 -1.2368355496 -1.0976383495 0 -2.8923374207 -1.5507875734 0.0675296477 0 2.1898257426 3.2521015334 -2.0162688693 0 0.9327567649 3.8507526425 -2.0556812615 0 4.2407738111 -1.7765066116 -0.9511125737 0 0.9411079835 1.0313553517 1.7224313516 0 2.6289380813 0.8259224001 1.2393500338 0 -0.3014074955 -0.6610603829 -1.9039258496 0 3.3985921552 1.7793899553 -1.0026359434 0 -0.6181992416 2.3549918961 0.389403345 0 -2.8078279936 -1.8292043035 2.2060732602 0 -2.707541289 -1.2319132446 -2.0549092262 0 2.9565204047 3.5485568538 -2.7226576347 0 0.7098399214 4.6152252576 -2.7940105881 0 3.9300358126 -1.9726021334 -1.9813937212 0 4.2489655826 -2.7082224725 -0.3780624311 0 5.2345076881 -1.326920412 -0.9421664862