Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization pyrifenox_E CONF31 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-2873809/Gau-11105.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873809/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF31/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 CONF31 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 1.7313 1.7291 1.359 1.4148 1.2698 1.3259 1.3273 1.5077 1.5066 1.0905 1.0892 1.4817 1.3917 1.3917 1.3901 1.3918 1.3851 1.3845 1.0816 1.3853 1.0835 1.0854 1.3855 1.0809 1.3844 1.0807 1.3858 1.0814 1.0842 1.0882 1.0925 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 110.0573 113.9774 117.984 108.8819 109.683 111.0461 109.3104 110.7421 107.1494 126.5064 115.372 117.6796 122.7824 119.4748 117.6939 121.507 121.1618 117.2925 119.6669 118.3305 121.9807 121.6868 119.194 119.1148 119.2704 120.4783 120.2495 123.9156 116.2556 119.8286 118.4646 120.6485 120.8855 118.8048 120.121 121.0724 118.9993 119.6428 121.3577 118.4593 121.1952 120.3453 123.0769 116.718 120.2044 106.0642 111.7853 111.9397 108.9342 108.9078 109.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 177.9518 179.8971 61.2948 -61.4479 2.1032 174.2465 -0.2877 179.8843 0.4288 -179.892 97.3149 -74.6678 -143.1124 44.905 -24.8708 163.1465 87.2944 -90.3807 -32.5097 149.8152 -150.3363 31.9887 116.7496 -65.8553 -70.3777 107.0174 -5.2562 176.4779 177.3049 -0.961 -176.6642 2.558 0.8625 -179.9153 -177.6698 2.8135 0.0915 -179.4252 177.802 -2.3758 0.0325 179.8546 -178.124 1.4548 0.1642 179.7429 0.0263 179.5422 -179.1965 0.3193 0.0375 -179.7986 179.5553 -0.2808 -179.3519 0.7753 1.0704 -178.8024 179.2586 -0.8693 -0.2524 179.6196 -0.3099 -179.9783 179.5277 -0.1408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1608.5983063219 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= 1.16D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.72D-07 NBFU= 504 Berny optimization. local minimum Step number 18 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00412 0.00895 0.01422 0.01565 0.01670 0.01857 0.01905 0.02195 0.02238 0.02248 0.02264 0.02270 0.02283 0.02286 0.02290 0.02294 0.02295 0.02317 0.02378 0.02405 0.02575 0.03095 0.04829 0.06393 0.06656 0.09543 0.10267 0.10782 0.13024 0.14519 0.15791 0.15961 0.15992 0.15996 0.16002 0.16008 0.16017 0.16082 0.16565 0.20003 0.21073 0.21116 0.22021 0.22552 0.23321 0.23397 0.24550 0.24765 0.24887 0.25007 0.25342 0.26553 0.28007 0.29526 0.31823 0.32377 0.32599 0.34486 0.34533 0.34795 0.34905 0.35046 0.35464 0.35590 0.35636 0.35796 0.35822 0.35877 0.35916 0.35963 0.38569 0.41321 0.43272 0.43399 0.44450 0.45476 0.46700 0.47249 0.47874 0.48196 0.48479 0.49440 0.50713 0.57229 0.58820 0.79802 -2.26772536e-10 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 3.33142 3.32850 2.64017 2.70952 2.41890 2.52961 2.53207 2.86686 2.86531 2.06016 2.06005 2.81305 2.64455 2.64531 2.63923 2.64244 2.62781 2.62785 2.04675 2.62935 2.05021 2.05132 2.62782 2.04405 2.62657 2.04515 2.63133 2.04805 2.05212 2.06106 2.06692 2.06713 1.91205 1.96943 2.05336 1.91299 1.90622 1.91445 1.90938 1.93077 1.88974 2.18758 2.01279 2.07714 2.14568 2.08413 2.05267 2.11910 2.11317 2.05053 2.09677 2.05436 2.13148 2.12377 2.07124 2.08809 2.08107 2.09735 2.10475 2.16251 2.03241 2.08826 2.06286 2.10679 2.11348 2.07054 2.10540 2.10723 2.07334 2.08487 2.12496 2.07029 2.11413 2.09876 2.14860 2.03211 2.10247 1.83857 1.93218 1.93397 1.91787 1.91829 1.92145 3.10328 3.12667 1.05434 -1.08275 0.02860 3.05409 -0.00519 3.13683 0.00578 -3.13985 1.53257 -1.48900 -2.65902 0.60260 -0.59049 2.67112 1.45981 -1.65114 -0.62985 2.54238 -2.71015 0.46209 2.06545 -1.11753 -1.18441 1.91579 -0.08605 3.09288 3.09624 -0.00802 -3.09347 0.03387 0.00892 3.13626 -3.11233 0.03250 -0.00032 -3.13867 3.11467 -0.02737 0.00255 -3.13948 -3.10702 0.02410 -0.00190 3.12922 0.00011 3.13578 -3.12709 0.00858 0.00089 -3.13710 3.13923 0.00124 -3.13465 0.01151 0.01746 -3.11958 3.13552 -0.01066 -0.00014 3.13686 -0.00375 -3.14115 3.13428 -0.00313 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00004 0.00004 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00004 0.00004 0.00004 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 3.33142 3.32850 2.64015 2.70953 2.41890 2.52961 2.53208 2.86686 2.86530 2.06016 2.06005 2.81304 2.64455 2.64531 2.63923 2.64244 2.62781 2.62785 2.04675 2.62935 2.05021 2.05132 2.62782 2.04405 2.62657 2.04515 2.63133 2.04805 2.05212 2.06106 2.06692 2.06713 1.91205 1.96943 2.05336 1.91300 1.90621 1.91445 1.90937 1.93077 1.88974 2.18757 2.01279 2.07714 2.14568 2.08413 2.05267 2.11909 2.11318 2.05053 2.09677 2.05435 2.13149 2.12377 2.07124 2.08809 2.08107 2.09736 2.10475 2.16251 2.03241 2.08826 2.06286 2.10680 2.11348 2.07054 2.10540 2.10723 2.07334 2.08487 2.12496 2.07029 2.11412 2.09876 2.14860 2.03211 2.10247 1.83857 1.93217 1.93397 1.91787 1.91829 1.92146 3.10328 3.12671 1.05438 -1.08271 0.02860 3.05409 -0.00519 3.13683 0.00578 -3.13985 1.53249 -1.48909 -2.65911 0.60250 -0.59058 2.67103 1.45978 -1.65118 -0.62987 2.54235 -2.71016 0.46206 2.06548 -1.11750 -1.18438 1.91583 -0.08604 3.09288 3.09624 -0.00802 -3.09347 0.03387 0.00892 3.13626 -3.11234 0.03249 -0.00032 -3.13867 3.11467 -0.02736 0.00255 -3.13948 -3.10702 0.02410 -0.00190 3.12922 0.00011 3.13578 -3.12709 0.00858 0.00090 -3.13709 3.13923 0.00125 -3.13465 0.01150 0.01745 -3.11958 3.13553 -0.01066 -0.00014 3.13686 -0.00375 -3.14115 3.13427 -0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000363 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.205870e-10 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 1.7629 1.7614 1.3971 1.4338 1.28 1.3386 1.3399 1.5171 1.5163 1.0902 1.0901 1.4886 1.3994 1.3998 1.3966 1.3983 1.3906 1.3906 1.0831 1.3914 1.0849 1.0855 1.3906 1.0817 1.3899 1.0822 1.3924 1.0838 1.0859 1.0907 1.0938 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.5525 112.8399 117.6486 109.6063 109.2181 109.6897 109.3996 110.6248 108.274 125.3389 115.3241 119.0113 122.9381 119.412 117.6094 121.4157 121.0756 117.4865 120.1362 117.7059 122.1248 121.6829 118.6734 119.6387 119.2366 120.1696 120.5935 123.9025 116.4488 119.6487 118.1933 120.7104 121.0935 118.6334 120.6304 120.7353 118.7937 119.4545 121.7513 118.6191 121.1305 120.2501 123.1059 116.4313 120.4624 105.3422 110.7056 110.8083 109.8858 109.9097 110.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 177.8051 179.1451 60.4091 -62.0369 1.6384 174.9862 -0.2976 179.7269 0.331 -179.8999 87.8096 -85.3136 -152.3505 34.5262 -33.8328 153.044 83.6409 -94.6036 -36.0878 145.6677 -155.2799 26.4756 118.3418 -64.0298 -67.8615 109.7669 -4.9301 177.209 177.4013 -0.4596 -177.2428 1.9406 0.5112 179.6945 -178.3233 1.8621 -0.0182 -179.8328 178.4573 -1.568 0.1461 -179.8792 -178.0193 1.3808 -0.1089 179.2913 0.0064 179.667 -179.1692 0.4913 0.0511 -179.7425 179.8649 0.0712 -179.6021 0.6593 1.0001 -178.7385 179.6523 -0.6107 -0.0079 179.7291 -0.2148 -179.9749 179.5807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0335729165 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 5.360035 0.000000 4.771993 7.987472 0.000000 3.882950 6.664780 1.358969 0.000000 6.980039 8.454554 4.676023 4.872059 0.000000 3.406503 6.784169 2.719578 2.482677 3.766068 0.000000 3.064355 5.991399 2.204940 1.269820 4.452498 1.507734 0.000000 2.705395 4.511787 3.560716 2.328134 5.145060 2.558147 1.481679 0.000000 4.606072 6.907791 3.485563 3.318279 2.398885 1.506613 2.452222 3.156937 0.000000 1.731275 3.971069 4.598246 3.408573 6.252322 3.274159 2.522916 1.391680 4.066194 0.000000 3.983512 3.978116 4.226189 2.999064 5.073216 3.523697 2.482253 1.391735 3.596723 2.382013 0.000000 4.841149 6.234840 4.740296 4.305508 2.772362 2.528120 3.268672 3.376706 1.390125 4.064815 3.546547 0.000000 5.851055 7.992865 3.503624 3.737947 1.325912 2.525320 3.293350 4.203956 1.391831 5.293982 4.422313 2.375710 0.000000 2.681725 2.689290 5.879085 4.616421 7.123197 4.533320 3.797877 2.428375 5.087155 1.385071 2.772732 4.766716 6.324835 0.000000 4.496874 2.697092 5.586552 4.315819 6.098531 4.717544 3.767940 2.424480 4.713827 2.766355 1.384518 4.326057 5.603990 2.415070 0.000000 3.966859 1.729100 6.274787 4.963425 7.033762 5.110712 4.262825 2.782762 5.337457 2.380618 2.383400 4.858176 6.434910 1.385511 1.384418 0.000000 6.191306 6.817459 5.687464 5.344731 2.385346 3.789719 4.457800 4.513098 2.394698 5.275769 4.335851 1.385291 2.705789 5.801499 4.949152 5.633743 0.000000 7.105715 7.916978 5.612479 5.538329 1.327275 4.230551 4.902409 5.250104 2.725366 6.225560 5.013514 2.381008 2.274035 6.883139 5.793248 6.669425 1.385820 0.000000 5.811016 8.799500 1.414755 2.273121 5.669181 4.131259 3.429961 4.596609 4.819773 5.625434 5.084257 6.054196 4.638480 6.831027 6.384056 7.140458 6.901508 6.688274 0.000000 2.784024 6.532060 3.649431 3.269841 4.495560 1.090511 2.137769 2.727276 2.132068 2.963414 3.848610 2.670947 3.360295 4.157052 4.835393 4.940489 4.031075 4.736747 5.037496 0.000000 3.951056 7.812294 2.393256 2.690314 3.998204 1.089162 2.153834 3.464282 2.149065 4.145210 4.462104 3.376155 2.687685 5.471447 5.717082 6.120895 4.515642 4.716723 3.754418 1.753834 0.000000 4.842967 4.828485 3.945742 2.898691 4.487502 3.665137 2.671285 2.139011 3.472269 3.364813 1.081632 3.573253 3.968863 3.854339 2.131691 3.361904 4.139099 4.537762 4.687424 4.246692 4.494780 0.000000 4.219246 5.512452 5.193976 4.558545 3.855839 2.750044 3.370718 3.125011 2.152774 3.457306 3.419405 1.083526 3.370071 4.002916 3.968912 4.212650 2.146012 3.370036 6.535846 2.495772 3.718052 3.761291 0.000000 6.093468 8.680706 2.915357 3.527003 2.051725 2.733916 3.399935 4.579028 2.149025 5.706945 4.917437 3.367485 1.085446 6.859302 6.207292 7.051962 3.790794 3.240806 3.912506 3.695578 2.496718 4.410012 4.281927 0.000000 2.821088 2.839575 6.723108 5.499135 8.044967 5.282380 4.668884 3.405816 5.927428 2.147843 3.853605 5.559748 7.223950 1.080925 3.395708 2.150717 6.611293 7.765753 7.672778 4.736477 6.165852 4.935224 4.684758 7.756099 0.000000 5.577492 2.856312 6.262853 5.046423 6.365691 5.556045 4.622972 3.399206 5.342544 3.847027 2.141613 4.867037 6.066585 3.396967 1.080695 2.151485 5.224873 5.968175 6.955901 5.762530 6.544893 2.453147 4.622877 6.702639 4.292632 0.000000 6.679615 6.642696 6.683217 6.225849 3.352751 4.678006 5.278140 5.087745 3.385382 5.684687 4.782435 2.154151 3.786448 5.977628 5.114345 5.693568 1.081416 2.145745 7.896442 4.757387 5.474318 4.686794 2.491289 4.870986 6.710078 5.279395 0.000000 8.148192 8.548856 6.571803 6.523740 2.056965 5.313883 5.943724 6.226545 3.809249 7.202011 5.848727 3.370298 3.242695 7.763796 6.509088 7.429748 2.146567 1.084195 7.563964 5.807667 5.773015 5.306279 4.276880 4.103775 8.643881 6.537418 2.477609 0.000000 6.566344 9.807703 2.009441 3.186532 5.802642 4.603144 4.206703 5.500556 5.214305 6.520487 6.026265 6.536270 4.822190 7.777881 7.360554 8.127630 7.314930 6.950129 1.088240 5.523256 4.005794 5.579702 7.110213 3.917621 8.603261 7.923765 8.356538 7.782936 0.000000 6.367492 8.673653 2.083836 2.577178 5.629965 4.633945 3.775594 4.742442 5.074792 5.898112 4.927039 6.204978 4.776886 6.981598 6.168773 7.080775 6.903070 6.607550 1.092511 5.602610 4.439356 4.354964 6.743161 4.133037 7.897748 6.587605 7.862015 7.396327 1.774658 0.000000 5.643101 8.818627 2.085696 2.580612 6.642731 4.619633 3.759339 4.780351 5.533880 5.617498 5.376313 6.719861 5.546828 6.791108 6.587647 7.199994 7.680268 7.598633 1.092517 5.380802 4.263115 5.142357 7.062456 4.877244 7.543394 7.218045 8.639674 8.512305 1.774371 1.779961 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3869391 0.2141071 0.1701144 0 0 0 0 0 0 0 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 5.411889 0.000000 4.842732 8.067918 0.000000 3.954960 6.709297 1.397117 0.000000 7.130920 9.047542 4.423631 4.835528 0.000000 3.418360 6.877053 2.700525 2.487251 3.791632 0.000000 3.108414 6.040462 2.231303 1.280025 4.530141 1.517078 0.000000 2.746546 4.553363 3.600978 2.341892 5.414984 2.589971 1.488601 0.000000 4.733834 7.225350 3.316826 3.266278 2.415637 1.516255 2.478769 3.313836 0.000000 1.762911 4.006835 4.647496 3.439732 6.530965 3.298040 2.537671 1.399437 4.245500 0.000000 4.030593 4.015757 4.268369 3.001292 5.486207 3.580501 2.494418 1.399835 3.799855 2.394516 0.000000 5.091314 6.625612 4.553953 4.216851 2.792502 2.541099 3.265930 3.528105 1.396621 4.321515 3.691665 0.000000 5.937373 8.432314 3.281595 3.711072 1.338614 2.538325 3.361243 4.424434 1.398318 5.497652 4.764630 2.389256 0.000000 2.705753 2.719484 5.933558 4.646340 7.515877 4.575906 3.818280 2.441678 5.322638 1.390578 2.788363 5.100515 6.611122 0.000000 4.541281 2.727998 5.635266 4.324553 6.612257 4.783582 3.786023 2.436821 4.966314 2.779360 1.390600 4.567725 6.003932 2.428953 0.000000 3.997807 1.761366 6.324228 4.978958 7.525419 5.166753 4.279364 2.792022 5.600122 2.386332 2.391252 5.180895 6.802016 1.390582 1.389923 0.000000 6.471410 7.395175 5.453750 5.252503 2.402577 3.808728 4.477322 4.725071 2.405153 5.596268 4.587622 1.391393 2.721709 6.243586 5.341290 6.105684 0.000000 7.335516 8.570182 5.355045 5.470937 1.339916 4.255666 4.957317 5.513879 2.740488 6.549568 5.386492 2.393924 2.291707 7.338262 6.303566 7.204150 1.392442 0.000000 5.911615 8.890490 1.433817 2.312703 5.369368 4.131402 3.469530 4.651934 4.659069 5.696953 5.133282 5.858456 4.405126 6.905437 6.439980 7.203202 6.633500 6.380103 0.000000 2.821967 6.536973 3.688735 3.301430 4.509429 1.090190 2.139826 2.700968 2.141413 2.947718 3.816284 2.700028 3.359520 4.141580 4.804570 4.912990 4.059127 4.758597 5.100808 0.000000 3.827473 7.849530 2.398411 2.693064 4.003610 1.090129 2.145770 3.452983 2.156821 4.083748 4.510751 3.402692 2.676330 5.431810 5.762026 6.123284 4.541779 4.735795 3.771151 1.766974 0.000000 4.887075 4.871666 3.974241 2.882315 4.894905 3.715915 2.673365 2.141864 3.629313 3.375299 1.083095 3.597255 4.320374 3.871426 2.143953 3.375053 4.265155 4.845040 4.717727 4.206299 4.574581 0.000000 4.522757 5.778248 5.041952 4.453970 3.877420 2.755530 3.325875 3.181074 2.156524 3.685788 3.385663 1.084923 3.382216 4.290010 4.027363 4.416025 2.156291 3.385863 6.379039 2.535737 3.749679 3.590810 0.000000 6.091060 9.063034 2.727815 3.542585 2.065096 2.741230 3.481348 4.778661 2.152991 5.850240 5.261199 3.379135 1.085511 7.075986 6.588093 7.368121 3.806913 3.260825 3.716743 3.681197 2.464535 4.807352 4.290585 0.000000 2.833873 2.864946 6.777942 5.532868 8.425871 5.319736 4.690113 3.419716 6.161393 2.154072 3.869946 5.924082 7.489858 1.081664 3.410209 2.158078 7.088213 8.233070 7.750285 4.731000 6.103767 4.953025 5.037184 7.935613 0.000000 5.623398 2.873237 6.317606 5.056938 6.952299 5.634402 4.647369 3.416473 5.607088 3.861603 2.153736 5.089273 6.519983 3.408522 1.082245 2.154226 5.623938 6.534150 7.013690 5.733509 6.620248 2.477657 4.628736 7.153770 4.303595 0.000000 7.013470 7.271643 6.449563 6.121552 3.371670 4.697972 5.285750 5.283219 3.397668 6.030099 4.983484 2.160965 3.804780 6.463907 5.482178 6.191487 1.083784 2.152669 7.620699 4.791992 5.506856 4.728626 2.503871 4.889607 7.258322 5.637318 0.000000 8.397691 9.294995 6.299934 6.454176 2.066399 5.340700 6.002909 6.507443 3.826054 7.553722 6.250602 3.385807 3.260858 8.267708 7.076243 8.028696 2.156697 1.085937 7.223169 5.831026 5.792647 5.638554 4.296596 4.125436 9.167105 7.179511 2.488967 0.000000 6.654424 9.896001 2.018143 3.225632 5.369396 4.590554 4.241137 5.549757 4.999385 6.583481 6.073360 6.285783 4.486610 7.845232 7.414778 8.186196 6.962099 6.524179 1.090665 5.582273 4.029702 5.611463 6.920576 3.606583 8.673083 7.982535 7.997829 7.307875 0.000000 6.454017 8.746340 2.088332 2.585581 5.373621 4.621001 3.790509 4.776417 4.911528 5.950876 4.953928 5.963788 4.597897 7.038623 6.204467 7.125334 6.594217 6.296409 1.093769 5.625366 4.467395 4.362823 6.512211 4.051580 7.958912 6.625989 7.524585 7.053078 1.788134 0.000000 5.735351 8.892260 2.089677 2.600080 6.366727 4.600840 3.780176 4.818816 5.387191 5.676984 5.406270 6.566755 5.318779 6.852343 6.625231 7.246558 7.465615 7.334396 1.093880 5.443630 4.216614 5.152576 6.954766 4.649485 7.609847 7.255545 8.427760 8.218714 1.788487 1.793015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117905 0.1932665 0.1608440 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 1591.4391373025 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 -0.0330346111 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 1591.4565036946 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 -0.0330833143 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 1590.0959577091 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 -0.0331025046 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 1590.0597230270 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 -0.0330822177 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 1590.0790660301 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 -0.0331177316 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 1589.1254972713 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 -0.0331756171 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 1588.5841481221 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 -0.0331664010 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 1588.1986463655 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 -0.0331304232 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 1588.7803495820 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 -0.0331056640 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 1588.5359970976 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 -0.0331018410 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 1587.9826718545 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 -0.0331184877 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 1588.1229902712 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 -0.0331197396 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 1588.1006797343 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 -0.0331289961 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 1588.0509360197 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 -0.0331318416 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 1588.0196393430 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 -0.0331319791 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 1588.0484235766 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 -0.0331292146 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 1588.0299541265 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 -0.0331296305 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= 1.26D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.49D-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 -1645.64128811130 -1645.82306763047 -0.181779519172 -1646.03856211353 -0.215494483061 -1646.05221084291 -0.013648729376 -1646.06015522048 -0.007944377574 -1646.06072270133 -0.000567480849 -1646.06076318217 -0.000040480839 -1646.06076742442 -0.000004242253 -1646.06076779578 -0.000000371362 -1646.06076781896 -0.000000023173 -1646.06076782264 -0.000000003684 -1646.06076782307 -0.000000000431 -1646.06076782311 -0.000000000038 -1646.06076782303 0.000000000081 -1646.06076782294 0.000000000094 -1646.06076782 15 1.641320512122e+03 -7.093100383555e+03 2.197155502439e+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. -4.03044678e-01 1.23631175e-01 2.29760013e-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 0.005895691 -0.001348583 0.013475543 -0.014529537 -0.002304630 -0.000056056 0.016177965 0.010766151 0.002209685 -0.012329947 -0.012674349 -0.004402561 0.008582635 0.003415380 -0.009223048 0.003741729 0.002309690 0.004612112 -0.006794506 0.004779947 0.005019026 0.001421213 -0.000896759 -0.001168293 0.000200072 0.000349592 0.001874942 -0.003206857 0.000862270 -0.004591724 0.000748219 0.000592539 -0.005097283 -0.004184875 -0.000052179 0.003452583 0.006759220 -0.006431839 0.003719641 -0.002514195 -0.000873862 0.004161594 -0.000806527 0.000374818 -0.004846050 0.006756684 0.001113935 0.000243211 -0.003960847 0.001670883 0.000340654 -0.007120304 0.006570585 -0.003572156 0.009016151 -0.008233880 -0.006093078 -0.001025031 -0.000698304 -0.000104633 0.000801789 -0.001418265 -0.001215982 0.001356732 0.000496187 -0.000463432 -0.000347865 -0.000997534 0.000796795 0.000616396 -0.000934065 0.000583516 -0.000254802 -0.000276479 0.000650668 -0.001387071 -0.000171675 -0.000631894 -0.001463763 0.000772968 0.000000851 -0.000085068 0.000985513 -0.001234718 0.001534749 0.001640427 0.000398790 -0.002169315 0.001075877 -0.001128071 -0.001428735 -0.000464361 0.002289367 0.016177965 0.004749601 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.06409807797 -1646.06410030971 -0.000002231740 -1646.06410031288 -0.000000003171 -1646.06410033128 -0.000000018395 -1646.06410033225 -0.000000000972 -1646.06410033243 -0.000000000177 -1646.06410033255 -0.000000000119 -1646.06410033251 0.000000000040 -1646.06410033 8 1.640791143356e+03 -7.051567306241e+03 2.176716367616e+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) PT99155.400S Mon Nov 22 20:12:51 2021 -4.97814237e-01 3.36449308e-01 7.51328829e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0641003 8.224E-9 2.952E-6 0.3019076,-2.5444725,2.2425649,-11.5068251,4.1971895,4.5088519 C01 [X(C14H12Cl2N2O1)] -0.5979871 0.027206 0.0912875 -0.000004738 0.000001552 0.000000188 -0.000001448 -0.000000587 -0.000007923 -0.000005186 0.000000616 0.000005930 0.000004386 0.000002559 0.000003028 0.000003496 -0.000002365 0.000003082 -0.000003241 -0.000000173 -0.000000364 -0.000000895 -0.000000596 0.000001730 0.000000647 0.000000716 0.000001027 0.000001037 0.000000698 0.000000945 -0.000004721 0.000000413 -0.000005117 0.000000342 -0.000000555 -0.000001712 0.000000370 -0.000001205 -0.000000876 -0.000000086 0.000001535 0.000001432 -0.000003108 0.000000088 -0.000002554 0.000000123 -0.000000769 -0.000003981 0.000001646 0.000000387 -0.000006008 0.000003310 0.000000228 -0.000003766 -0.000001148 -0.000000529 0.000000373 0.000004510 -0.000003037 0.000004782 -0.000004385 0.000001256 0.000000088 -0.000002470 0.000001190 0.000003392 0.000002676 -0.000000835 -0.000001418 -0.000001258 0.000000115 -0.000003117 0.000000553 0.000000317 0.000003889 -0.000004438 0.000000832 -0.000004998 0.000002621 -0.000001144 -0.000005023 0.000001394 -0.000000781 -0.000003798 0.000004157 -0.000001172 -0.000000863 0.000001519 0.000000164 0.000008486 0.000003550 0.000000089 0.000006319 0.000000787 0.000000992 0.000006828 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-DEPAZ16 PAULAPLA Optimization pyrifenox_E CONF31 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 CONF31 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/CONF31/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 1.7629 1.7614 1.3971 1.4338 1.28 1.3386 1.3399 1.5171 1.5163 1.0902 1.0901 1.4886 1.3994 1.3998 1.3966 1.3983 1.3906 1.3906 1.0831 1.3914 1.0849 1.0855 1.3906 1.0817 1.3899 1.0822 1.3924 1.0838 1.0859 1.0907 1.0938 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.5525 112.8399 117.6486 109.6063 109.2181 109.6897 109.3996 110.6248 108.274 125.3389 115.3241 119.0113 122.9381 119.412 117.6094 121.4157 121.0756 117.4865 120.1362 117.7059 122.1248 121.6829 118.6734 119.6387 119.2366 120.1696 120.5935 123.9025 116.4488 119.6487 118.1933 120.7104 121.0935 118.6334 120.6304 120.7353 118.7937 119.4545 121.7513 118.6191 121.1305 120.2501 123.1059 116.4313 120.4624 105.3422 110.7056 110.8083 109.8858 109.9097 110.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 177.8051 179.1451 60.4091 -62.0369 1.6384 174.9862 -0.2976 179.7269 0.331 -179.8999 87.8096 -85.3136 -152.3505 34.5262 -33.8328 153.044 83.6409 -94.6036 -36.0878 145.6677 -155.2799 26.4756 118.3418 -64.0298 -67.8615 109.7669 -4.9301 177.209 177.4013 -0.4596 -177.2428 1.9406 0.5112 179.6945 -178.3233 1.8621 -0.0182 -179.8328 178.4573 -1.568 0.1461 -179.8792 -178.0193 1.3808 -0.1089 179.2913 0.0064 179.667 -179.1692 0.4913 0.0511 -179.7425 179.8649 0.0712 -179.6021 0.6593 1.0001 -178.7385 179.6523 -0.6107 -0.0079 179.7291 -0.2148 -179.9749 179.5807 -0.1794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00382 0.00464 0.00722 0.01392 0.01491 0.01496 0.01679 0.01695 0.01729 0.01911 0.02037 0.02160 0.02412 0.02431 0.02469 0.02738 0.02784 0.02978 0.03004 0.03258 0.03482 0.03827 0.04877 0.05505 0.06106 0.08047 0.08368 0.08413 0.10816 0.11273 0.11776 0.11897 0.12274 0.12360 0.12889 0.12966 0.13219 0.15279 0.15458 0.16631 0.17633 0.17849 0.18127 0.18273 0.18591 0.18683 0.19155 0.19600 0.19811 0.20673 0.22571 0.22654 0.24175 0.24905 0.25374 0.27772 0.28546 0.29482 0.31160 0.32470 0.33074 0.33194 0.33860 0.34120 0.34492 0.34775 0.35121 0.35370 0.35646 0.35853 0.36085 0.36239 0.36476 0.37602 0.41668 0.41845 0.43072 0.43741 0.46231 0.46422 0.46798 0.47207 0.49120 0.50495 0.53710 0.72650 Angle between quadratic step and forces= 78.58 degrees. 1 2 0.00014368 0.00000001 0.00000000 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 3.33142 3.32850 2.64017 2.70952 2.41890 2.52961 2.53207 2.86686 2.86531 2.06016 2.06005 2.81305 2.64455 2.64531 2.63923 2.64244 2.62781 2.62785 2.04675 2.62935 2.05021 2.05132 2.62782 2.04405 2.62657 2.04515 2.63133 2.04805 2.05212 2.06106 2.06692 2.06713 1.91205 1.96943 2.05336 1.91299 1.90622 1.91445 1.90938 1.93077 1.88974 2.18758 2.01279 2.07714 2.14568 2.08413 2.05267 2.11910 2.11317 2.05053 2.09677 2.05436 2.13148 2.12377 2.07124 2.08809 2.08107 2.09735 2.10475 2.16251 2.03241 2.08826 2.06286 2.10679 2.11348 2.07054 2.10540 2.10723 2.07334 2.08487 2.12496 2.07029 2.11413 2.09876 2.14860 2.03211 2.10247 1.83857 1.93218 1.93397 1.91787 1.91829 1.92145 3.10328 3.12667 1.05434 -1.08275 0.02860 3.05409 -0.00519 3.13683 0.00578 -3.13985 1.53257 -1.48900 -2.65902 0.60260 -0.59049 2.67112 1.45981 -1.65114 -0.62985 2.54238 -2.71015 0.46209 2.06545 -1.11753 -1.18441 1.91579 -0.08605 3.09288 3.09624 -0.00802 -3.09347 0.03387 0.00892 3.13626 -3.11233 0.03250 -0.00032 -3.13867 3.11467 -0.02737 0.00255 -3.13948 -3.10702 0.02410 -0.00190 3.12922 0.00011 3.13578 -3.12709 0.00858 0.00089 -3.13710 3.13923 0.00124 -3.13465 0.01151 0.01746 -3.11958 3.13552 -0.01066 -0.00014 3.13686 -0.00375 -3.14115 3.13428 -0.00313 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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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-0.00001 -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 0.00001 -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 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00010 0.00010 0.00010 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00011 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00005 -0.00006 -0.00005 -0.00006 -0.00004 -0.00005 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -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 3.33143 3.32850 2.64015 2.70953 2.41890 2.52961 2.53208 2.86686 2.86530 2.06016 2.06005 2.81304 2.64455 2.64531 2.63923 2.64244 2.62781 2.62785 2.04675 2.62935 2.05021 2.05132 2.62782 2.04405 2.62657 2.04515 2.63133 2.04805 2.05212 2.06106 2.06692 2.06713 1.91205 1.96943 2.05336 1.91301 1.90621 1.91445 1.90937 1.93077 1.88974 2.18757 2.01279 2.07714 2.14568 2.08414 2.05267 2.11909 2.11318 2.05053 2.09677 2.05435 2.13149 2.12377 2.07124 2.08809 2.08107 2.09736 2.10475 2.16251 2.03241 2.08826 2.06286 2.10680 2.11348 2.07054 2.10540 2.10723 2.07334 2.08487 2.12497 2.07029 2.11412 2.09876 2.14860 2.03211 2.10247 1.83857 1.93217 1.93397 1.91787 1.91829 1.92146 3.10330 3.12677 1.05443 -1.08265 0.02860 3.05410 -0.00519 3.13683 0.00578 -3.13985 1.53246 -1.48912 -2.65914 0.60247 -0.59061 2.67100 1.45976 -1.65121 -0.62990 2.54232 -2.71019 0.46203 2.06547 -1.11751 -1.18438 1.91582 -0.08604 3.09289 3.09624 -0.00802 -3.09348 0.03387 0.00892 3.13626 -3.11234 0.03249 -0.00032 -3.13867 3.11468 -0.02736 0.00255 -3.13948 -3.10703 0.02410 -0.00190 3.12922 0.00011 3.13578 -3.12710 0.00857 0.00089 -3.13709 3.13923 0.00125 -3.13465 0.01150 0.01745 -3.11958 3.13553 -0.01066 -0.00014 3.13686 -0.00375 -3.14115 3.13427 -0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000533 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.154847e-10 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 1.7629 1.7614 1.3971 1.4338 1.28 1.3386 1.3399 1.5171 1.5163 1.0902 1.0901 1.4886 1.3994 1.3998 1.3966 1.3983 1.3906 1.3906 1.0831 1.3914 1.0849 1.0855 1.3906 1.0817 1.3899 1.0822 1.3924 1.0838 1.0859 1.0907 1.0938 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.5525 112.8399 117.6486 109.6063 109.2181 109.6897 109.3996 110.6248 108.274 125.3389 115.3241 119.0113 122.9381 119.412 117.6094 121.4157 121.0756 117.4865 120.1362 117.7059 122.1248 121.6829 118.6734 119.6387 119.2366 120.1696 120.5935 123.9025 116.4488 119.6487 118.1933 120.7104 121.0935 118.6334 120.6304 120.7353 118.7937 119.4545 121.7513 118.6191 121.1305 120.2501 123.1059 116.4313 120.4624 105.3422 110.7056 110.8083 109.8858 109.9097 110.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 177.8051 179.1451 60.4091 -62.0369 1.6384 174.9862 -0.2976 179.7269 0.331 -179.8999 87.8096 -85.3136 -152.3505 34.5262 -33.8328 153.044 83.6409 -94.6036 -36.0878 145.6677 -155.2799 26.4756 118.3418 -64.0298 -67.8615 109.7669 -4.9301 177.209 177.4013 -0.4596 -177.2428 1.9406 0.5112 179.6945 -178.3233 1.8621 -0.0182 -179.8328 178.4573 -1.568 0.1461 -179.8792 -178.0193 1.3808 -0.1089 179.2913 0.0064 179.667 -179.1692 0.4913 0.0511 -179.7425 179.8649 0.0712 -179.6021 0.6593 1.0001 -178.7385 179.6523 -0.6107 -0.0079 179.7291 -0.2148 -179.9749 179.5807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.0299541265 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 -0.0331296305 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.411889 0.000000 4.842732 8.067918 0.000000 3.954960 6.709297 1.397117 0.000000 7.130920 9.047542 4.423631 4.835528 0.000000 3.418360 6.877053 2.700525 2.487251 3.791632 0.000000 3.108414 6.040462 2.231303 1.280025 4.530141 1.517078 0.000000 2.746546 4.553363 3.600978 2.341892 5.414984 2.589971 1.488601 0.000000 4.733834 7.225350 3.316826 3.266278 2.415637 1.516255 2.478769 3.313836 0.000000 1.762911 4.006835 4.647496 3.439732 6.530965 3.298040 2.537671 1.399437 4.245500 0.000000 4.030593 4.015757 4.268369 3.001292 5.486207 3.580501 2.494418 1.399835 3.799855 2.394516 0.000000 5.091314 6.625612 4.553953 4.216851 2.792502 2.541099 3.265930 3.528105 1.396621 4.321515 3.691665 0.000000 5.937373 8.432314 3.281595 3.711072 1.338614 2.538325 3.361243 4.424434 1.398318 5.497652 4.764630 2.389256 0.000000 2.705753 2.719484 5.933558 4.646340 7.515877 4.575906 3.818280 2.441678 5.322638 1.390578 2.788363 5.100515 6.611122 0.000000 4.541281 2.727998 5.635266 4.324553 6.612257 4.783582 3.786023 2.436821 4.966314 2.779360 1.390600 4.567725 6.003932 2.428953 0.000000 3.997807 1.761366 6.324228 4.978958 7.525419 5.166753 4.279364 2.792022 5.600122 2.386332 2.391252 5.180895 6.802016 1.390582 1.389923 0.000000 6.471410 7.395175 5.453750 5.252503 2.402577 3.808728 4.477322 4.725071 2.405153 5.596268 4.587622 1.391393 2.721709 6.243586 5.341290 6.105684 0.000000 7.335516 8.570182 5.355045 5.470937 1.339916 4.255666 4.957317 5.513879 2.740488 6.549568 5.386492 2.393924 2.291707 7.338262 6.303566 7.204150 1.392442 0.000000 5.911615 8.890490 1.433817 2.312703 5.369368 4.131402 3.469530 4.651934 4.659069 5.696953 5.133282 5.858456 4.405126 6.905437 6.439980 7.203202 6.633500 6.380103 0.000000 2.821967 6.536973 3.688735 3.301430 4.509429 1.090190 2.139826 2.700968 2.141413 2.947718 3.816284 2.700028 3.359520 4.141580 4.804570 4.912990 4.059127 4.758597 5.100808 0.000000 3.827473 7.849530 2.398411 2.693064 4.003610 1.090129 2.145770 3.452983 2.156821 4.083748 4.510751 3.402692 2.676330 5.431810 5.762026 6.123284 4.541779 4.735795 3.771151 1.766974 0.000000 4.887075 4.871666 3.974241 2.882315 4.894905 3.715915 2.673365 2.141864 3.629313 3.375299 1.083095 3.597255 4.320374 3.871426 2.143953 3.375053 4.265155 4.845040 4.717727 4.206299 4.574581 0.000000 4.522757 5.778248 5.041952 4.453970 3.877420 2.755530 3.325875 3.181074 2.156524 3.685788 3.385663 1.084923 3.382216 4.290010 4.027363 4.416025 2.156291 3.385863 6.379039 2.535737 3.749679 3.590810 0.000000 6.091060 9.063034 2.727815 3.542585 2.065096 2.741230 3.481348 4.778661 2.152991 5.850240 5.261199 3.379135 1.085511 7.075986 6.588093 7.368121 3.806913 3.260825 3.716743 3.681197 2.464535 4.807352 4.290585 0.000000 2.833873 2.864946 6.777942 5.532868 8.425871 5.319736 4.690113 3.419716 6.161393 2.154072 3.869946 5.924082 7.489858 1.081664 3.410209 2.158078 7.088213 8.233070 7.750285 4.731000 6.103767 4.953025 5.037184 7.935613 0.000000 5.623398 2.873237 6.317606 5.056938 6.952299 5.634402 4.647369 3.416473 5.607088 3.861603 2.153736 5.089273 6.519983 3.408522 1.082245 2.154226 5.623938 6.534150 7.013690 5.733509 6.620248 2.477657 4.628736 7.153770 4.303595 0.000000 7.013470 7.271643 6.449563 6.121552 3.371670 4.697972 5.285750 5.283219 3.397668 6.030099 4.983484 2.160965 3.804780 6.463907 5.482178 6.191487 1.083784 2.152669 7.620699 4.791992 5.506856 4.728626 2.503871 4.889607 7.258322 5.637318 0.000000 8.397691 9.294995 6.299934 6.454176 2.066399 5.340700 6.002909 6.507443 3.826054 7.553722 6.250602 3.385807 3.260858 8.267708 7.076243 8.028696 2.156697 1.085937 7.223169 5.831026 5.792647 5.638554 4.296596 4.125436 9.167105 7.179511 2.488967 0.000000 6.654424 9.896001 2.018143 3.225632 5.369396 4.590554 4.241137 5.549757 4.999385 6.583481 6.073360 6.285783 4.486610 7.845232 7.414778 8.186196 6.962099 6.524179 1.090665 5.582273 4.029702 5.611463 6.920576 3.606583 8.673083 7.982535 7.997829 7.307875 0.000000 6.454017 8.746340 2.088332 2.585581 5.373621 4.621001 3.790509 4.776417 4.911528 5.950876 4.953928 5.963788 4.597897 7.038623 6.204467 7.125334 6.594217 6.296409 1.093769 5.625366 4.467395 4.362823 6.512211 4.051580 7.958912 6.625989 7.524585 7.053078 1.788134 0.000000 5.735351 8.892260 2.089677 2.600080 6.366727 4.600840 3.780176 4.818816 5.387191 5.676984 5.406270 6.566755 5.318779 6.852343 6.625231 7.246558 7.465615 7.334396 1.093880 5.443630 4.216614 5.152576 6.954766 4.649485 7.609847 7.255545 8.427760 8.218714 1.788487 1.793015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117905 0.1932665 0.1608440 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= 1.26D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.49D-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 -1646.06410033255 -1646.06410033 1 1.640791144938e+03 -7.051567306286e+03 2.176716366078e+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= 2.64D+02 6.01D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 4.78D+01 8.44D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 4.12D-01 4.92D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 2.30D-03 3.73D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 7.63D-06 2.15D-04. 88 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.59D-08 1.14D-05. 45 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 2.46D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 3.23D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 601 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.837 -36.382 283.584 -25.847 -24.298 230.213 362.888 -42.275 319.061 -34.518 -35.279 272.498 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52678.900S Mon Nov 22 20:49:37 2021 -4.97814929e-01 3.36447689e-01 7.51331744e-02 3.30837168e+02 -3.63821924e+01 2.83583905e+02 -2.58469251e+01 -2.42975604e+01 2.30213226e+02 -10.0713 -5.1173 -0.0020 0.0015 0.0021 4.3674 13.5424 29.6225 35.0913 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 12.6848 29.5025 35.0199 47.8748 66.0147 97.6553 112.3884 144.9629 168.7995 176.2389 193.3307 199.5952 240.8237 294.9422 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AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 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/CONF31/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 CONF31 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 1588.0299541265 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 -0.0331296305 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.411889 0.000000 4.842732 8.067918 0.000000 3.954960 6.709297 1.397117 0.000000 7.130920 9.047542 4.423631 4.835528 0.000000 3.418360 6.877053 2.700525 2.487251 3.791632 0.000000 3.108414 6.040462 2.231303 1.280025 4.530141 1.517078 0.000000 2.746546 4.553363 3.600978 2.341892 5.414984 2.589971 1.488601 0.000000 4.733834 7.225350 3.316826 3.266278 2.415637 1.516255 2.478769 3.313836 0.000000 1.762911 4.006835 4.647496 3.439732 6.530965 3.298040 2.537671 1.399437 4.245500 0.000000 4.030593 4.015757 4.268369 3.001292 5.486207 3.580501 2.494418 1.399835 3.799855 2.394516 0.000000 5.091314 6.625612 4.553953 4.216851 2.792502 2.541099 3.265930 3.528105 1.396621 4.321515 3.691665 0.000000 5.937373 8.432314 3.281595 3.711072 1.338614 2.538325 3.361243 4.424434 1.398318 5.497652 4.764630 2.389256 0.000000 2.705753 2.719484 5.933558 4.646340 7.515877 4.575906 3.818280 2.441678 5.322638 1.390578 2.788363 5.100515 6.611122 0.000000 4.541281 2.727998 5.635266 4.324553 6.612257 4.783582 3.786023 2.436821 4.966314 2.779360 1.390600 4.567725 6.003932 2.428953 0.000000 3.997807 1.761366 6.324228 4.978958 7.525419 5.166753 4.279364 2.792022 5.600122 2.386332 2.391252 5.180895 6.802016 1.390582 1.389923 0.000000 6.471410 7.395175 5.453750 5.252503 2.402577 3.808728 4.477322 4.725071 2.405153 5.596268 4.587622 1.391393 2.721709 6.243586 5.341290 6.105684 0.000000 7.335516 8.570182 5.355045 5.470937 1.339916 4.255666 4.957317 5.513879 2.740488 6.549568 5.386492 2.393924 2.291707 7.338262 6.303566 7.204150 1.392442 0.000000 5.911615 8.890490 1.433817 2.312703 5.369368 4.131402 3.469530 4.651934 4.659069 5.696953 5.133282 5.858456 4.405126 6.905437 6.439980 7.203202 6.633500 6.380103 0.000000 2.821967 6.536973 3.688735 3.301430 4.509429 1.090190 2.139826 2.700968 2.141413 2.947718 3.816284 2.700028 3.359520 4.141580 4.804570 4.912990 4.059127 4.758597 5.100808 0.000000 3.827473 7.849530 2.398411 2.693064 4.003610 1.090129 2.145770 3.452983 2.156821 4.083748 4.510751 3.402692 2.676330 5.431810 5.762026 6.123284 4.541779 4.735795 3.771151 1.766974 0.000000 4.887075 4.871666 3.974241 2.882315 4.894905 3.715915 2.673365 2.141864 3.629313 3.375299 1.083095 3.597255 4.320374 3.871426 2.143953 3.375053 4.265155 4.845040 4.717727 4.206299 4.574581 0.000000 4.522757 5.778248 5.041952 4.453970 3.877420 2.755530 3.325875 3.181074 2.156524 3.685788 3.385663 1.084923 3.382216 4.290010 4.027363 4.416025 2.156291 3.385863 6.379039 2.535737 3.749679 3.590810 0.000000 6.091060 9.063034 2.727815 3.542585 2.065096 2.741230 3.481348 4.778661 2.152991 5.850240 5.261199 3.379135 1.085511 7.075986 6.588093 7.368121 3.806913 3.260825 3.716743 3.681197 2.464535 4.807352 4.290585 0.000000 2.833873 2.864946 6.777942 5.532868 8.425871 5.319736 4.690113 3.419716 6.161393 2.154072 3.869946 5.924082 7.489858 1.081664 3.410209 2.158078 7.088213 8.233070 7.750285 4.731000 6.103767 4.953025 5.037184 7.935613 0.000000 5.623398 2.873237 6.317606 5.056938 6.952299 5.634402 4.647369 3.416473 5.607088 3.861603 2.153736 5.089273 6.519983 3.408522 1.082245 2.154226 5.623938 6.534150 7.013690 5.733509 6.620248 2.477657 4.628736 7.153770 4.303595 0.000000 7.013470 7.271643 6.449563 6.121552 3.371670 4.697972 5.285750 5.283219 3.397668 6.030099 4.983484 2.160965 3.804780 6.463907 5.482178 6.191487 1.083784 2.152669 7.620699 4.791992 5.506856 4.728626 2.503871 4.889607 7.258322 5.637318 0.000000 8.397691 9.294995 6.299934 6.454176 2.066399 5.340700 6.002909 6.507443 3.826054 7.553722 6.250602 3.385807 3.260858 8.267708 7.076243 8.028696 2.156697 1.085937 7.223169 5.831026 5.792647 5.638554 4.296596 4.125436 9.167105 7.179511 2.488967 0.000000 6.654424 9.896001 2.018143 3.225632 5.369396 4.590554 4.241137 5.549757 4.999385 6.583481 6.073360 6.285783 4.486610 7.845232 7.414778 8.186196 6.962099 6.524179 1.090665 5.582273 4.029702 5.611463 6.920576 3.606583 8.673083 7.982535 7.997829 7.307875 0.000000 6.454017 8.746340 2.088332 2.585581 5.373621 4.621001 3.790509 4.776417 4.911528 5.950876 4.953928 5.963788 4.597897 7.038623 6.204467 7.125334 6.594217 6.296409 1.093769 5.625366 4.467395 4.362823 6.512211 4.051580 7.958912 6.625989 7.524585 7.053078 1.788134 0.000000 5.735351 8.892260 2.089677 2.600080 6.366727 4.600840 3.780176 4.818816 5.387191 5.676984 5.406270 6.566755 5.318779 6.852343 6.625231 7.246558 7.465615 7.334396 1.093880 5.443630 4.216614 5.152576 6.954766 4.649485 7.609847 7.255545 8.427760 8.218714 1.788487 1.793015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117905 0.1932665 0.1608440 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= 1.26D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.49D-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 -1646.06410033239 -1646.06410033249 -0.000000000093 -1646.06410033252 -0.000000000036 -1646.06410033 3 1.640791143826e+03 -7.051567304798e+03 2.176716365702e+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. PT1365.600S Mon Nov 22 20:50:38 2021 GINC-DEPAZ16 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641003 RMSD=8.740e-10 Dipole=-0.5979869,0.0272054,0.0912879 Quadrupole=0.3019079,-2.5444738,2.2425659,-11.5068265,4.1971896,4.5088541 PG=C01 [X(C14H12Cl2N2O1)] 0 0.0535186362 -1.2258710991 2.9518827543 0 -4.662435562 -1.8429286015 0.3697209985 0 3.2745356725 -0.8053178903 -0.6398071028 0 1.964418451 -1.2730811755 -0.5104775762 0 2.383110202 3.2918539878 -2.0494351481 0 1.6554737848 0.8458524571 0.7548646328 0 1.2195715644 -0.4833726663 0.1677749033 0 -0.2162253037 -0.8692681403 0.2419771007 0 1.4571527504 1.9446642045 -0.2709574866 0 -0.8623516473 -1.1688653487 1.4466293061 0 -0.9831376502 -0.8927755097 -0.9288481975 0 0.2174775744 2.5643079166 -0.4435765392 0 2.5031359924 2.3501115744 -1.1057176503 0 -2.2182729474 -1.4721981117 1.5029570192 0 -2.3411785078 -1.1910951845 -0.9065428292 0 -2.9415812621 -1.4713010342 0.3152943419 0 0.077449979 3.5431917727 -1.4224299536 0 1.1845441095 3.8714927326 -2.2005401626 0 4.056925062 -1.7637599383 -1.3644358712 0 1.0543919576 1.0623736169 1.6382299472 0 2.7008711106 0.7881204843 1.0584968573 0 -0.5015623063 -0.65867456 -1.8703240037 0 -0.623529396 2.2850590262 0.1823506689 0 3.4810819511 1.8902872504 -1.0031613323 0 -2.6921013403 -1.7115448329 2.4453984862 0 -2.9190461438 -1.1992114586 -1.8215602768 0 -0.8692690586 4.0466808083 -1.5799405819 0 1.1089754272 4.6313446206 -2.9726630371 0 5.0532710339 -1.3262815247 -1.4383048208 0 3.644931047 -1.9219637828 -2.3652165923 0 4.10623762 -2.713490136 -0.8239227026 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/CONF31/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 CONF31 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 1588.0299541265 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 -0.0331296305 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.411889 0.000000 4.842732 8.067918 0.000000 3.954960 6.709297 1.397117 0.000000 7.130920 9.047542 4.423631 4.835528 0.000000 3.418360 6.877053 2.700525 2.487251 3.791632 0.000000 3.108414 6.040462 2.231303 1.280025 4.530141 1.517078 0.000000 2.746546 4.553363 3.600978 2.341892 5.414984 2.589971 1.488601 0.000000 4.733834 7.225350 3.316826 3.266278 2.415637 1.516255 2.478769 3.313836 0.000000 1.762911 4.006835 4.647496 3.439732 6.530965 3.298040 2.537671 1.399437 4.245500 0.000000 4.030593 4.015757 4.268369 3.001292 5.486207 3.580501 2.494418 1.399835 3.799855 2.394516 0.000000 5.091314 6.625612 4.553953 4.216851 2.792502 2.541099 3.265930 3.528105 1.396621 4.321515 3.691665 0.000000 5.937373 8.432314 3.281595 3.711072 1.338614 2.538325 3.361243 4.424434 1.398318 5.497652 4.764630 2.389256 0.000000 2.705753 2.719484 5.933558 4.646340 7.515877 4.575906 3.818280 2.441678 5.322638 1.390578 2.788363 5.100515 6.611122 0.000000 4.541281 2.727998 5.635266 4.324553 6.612257 4.783582 3.786023 2.436821 4.966314 2.779360 1.390600 4.567725 6.003932 2.428953 0.000000 3.997807 1.761366 6.324228 4.978958 7.525419 5.166753 4.279364 2.792022 5.600122 2.386332 2.391252 5.180895 6.802016 1.390582 1.389923 0.000000 6.471410 7.395175 5.453750 5.252503 2.402577 3.808728 4.477322 4.725071 2.405153 5.596268 4.587622 1.391393 2.721709 6.243586 5.341290 6.105684 0.000000 7.335516 8.570182 5.355045 5.470937 1.339916 4.255666 4.957317 5.513879 2.740488 6.549568 5.386492 2.393924 2.291707 7.338262 6.303566 7.204150 1.392442 0.000000 5.911615 8.890490 1.433817 2.312703 5.369368 4.131402 3.469530 4.651934 4.659069 5.696953 5.133282 5.858456 4.405126 6.905437 6.439980 7.203202 6.633500 6.380103 0.000000 2.821967 6.536973 3.688735 3.301430 4.509429 1.090190 2.139826 2.700968 2.141413 2.947718 3.816284 2.700028 3.359520 4.141580 4.804570 4.912990 4.059127 4.758597 5.100808 0.000000 3.827473 7.849530 2.398411 2.693064 4.003610 1.090129 2.145770 3.452983 2.156821 4.083748 4.510751 3.402692 2.676330 5.431810 5.762026 6.123284 4.541779 4.735795 3.771151 1.766974 0.000000 4.887075 4.871666 3.974241 2.882315 4.894905 3.715915 2.673365 2.141864 3.629313 3.375299 1.083095 3.597255 4.320374 3.871426 2.143953 3.375053 4.265155 4.845040 4.717727 4.206299 4.574581 0.000000 4.522757 5.778248 5.041952 4.453970 3.877420 2.755530 3.325875 3.181074 2.156524 3.685788 3.385663 1.084923 3.382216 4.290010 4.027363 4.416025 2.156291 3.385863 6.379039 2.535737 3.749679 3.590810 0.000000 6.091060 9.063034 2.727815 3.542585 2.065096 2.741230 3.481348 4.778661 2.152991 5.850240 5.261199 3.379135 1.085511 7.075986 6.588093 7.368121 3.806913 3.260825 3.716743 3.681197 2.464535 4.807352 4.290585 0.000000 2.833873 2.864946 6.777942 5.532868 8.425871 5.319736 4.690113 3.419716 6.161393 2.154072 3.869946 5.924082 7.489858 1.081664 3.410209 2.158078 7.088213 8.233070 7.750285 4.731000 6.103767 4.953025 5.037184 7.935613 0.000000 5.623398 2.873237 6.317606 5.056938 6.952299 5.634402 4.647369 3.416473 5.607088 3.861603 2.153736 5.089273 6.519983 3.408522 1.082245 2.154226 5.623938 6.534150 7.013690 5.733509 6.620248 2.477657 4.628736 7.153770 4.303595 0.000000 7.013470 7.271643 6.449563 6.121552 3.371670 4.697972 5.285750 5.283219 3.397668 6.030099 4.983484 2.160965 3.804780 6.463907 5.482178 6.191487 1.083784 2.152669 7.620699 4.791992 5.506856 4.728626 2.503871 4.889607 7.258322 5.637318 0.000000 8.397691 9.294995 6.299934 6.454176 2.066399 5.340700 6.002909 6.507443 3.826054 7.553722 6.250602 3.385807 3.260858 8.267708 7.076243 8.028696 2.156697 1.085937 7.223169 5.831026 5.792647 5.638554 4.296596 4.125436 9.167105 7.179511 2.488967 0.000000 6.654424 9.896001 2.018143 3.225632 5.369396 4.590554 4.241137 5.549757 4.999385 6.583481 6.073360 6.285783 4.486610 7.845232 7.414778 8.186196 6.962099 6.524179 1.090665 5.582273 4.029702 5.611463 6.920576 3.606583 8.673083 7.982535 7.997829 7.307875 0.000000 6.454017 8.746340 2.088332 2.585581 5.373621 4.621001 3.790509 4.776417 4.911528 5.950876 4.953928 5.963788 4.597897 7.038623 6.204467 7.125334 6.594217 6.296409 1.093769 5.625366 4.467395 4.362823 6.512211 4.051580 7.958912 6.625989 7.524585 7.053078 1.788134 0.000000 5.735351 8.892260 2.089677 2.600080 6.366727 4.600840 3.780176 4.818816 5.387191 5.676984 5.406270 6.566755 5.318779 6.852343 6.625231 7.246558 7.465615 7.334396 1.093880 5.443630 4.216614 5.152576 6.954766 4.649485 7.609847 7.255545 8.427760 8.218714 1.788487 1.793015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117905 0.1932665 0.1608440 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= 1.26D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.49D-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 -1646.06410033239 -1646.06410033249 -0.000000000098 -1646.06410033261 -0.000000000119 -1646.06410033 3 1.640791143826e+03 -7.051567304798e+03 2.176716365702e+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 4.8442 255.94 0.0800 0.000 73 78 0.15018 74 77 -0.12948 74 78 0.19641 74 79 -0.17807 76 77 0.52165 76 78 -0.28193 -1645.88607798 2 Singlet-A 4.8624 254.98 0.0581 0.000 72 77 0.19565 73 77 -0.15183 73 78 -0.10533 74 79 0.14110 75 77 0.24425 76 77 0.36510 76 78 0.36191 76 79 0.20362 3 Singlet-A 4.8951 253.28 0.0240 0.000 72 77 0.14356 73 77 -0.19021 73 78 0.18435 73 79 -0.18924 74 78 0.40390 74 79 -0.13759 76 77 -0.17843 76 79 0.35912 4 Singlet-A 5.0742 244.34 0.1351 0.000 71 77 0.11305 72 77 -0.10223 75 77 0.56798 75 78 0.13976 76 77 -0.17813 76 79 -0.22649 5 Singlet-A 5.1091 242.67 0.0836 0.000 73 78 0.16373 74 78 0.15976 74 80 -0.10890 75 77 -0.22646 76 78 0.44483 76 79 -0.33693 6 Singlet-A 5.1628 240.15 0.0094 0.000 73 77 0.22850 73 80 0.21915 74 77 0.29667 74 79 -0.20470 74 80 0.38220 76 78 0.10458 76 80 -0.22915 7 Singlet-A 5.2619 235.63 0.0397 0.000 71 80 -0.10412 72 79 0.10021 73 77 0.12401 74 77 -0.26866 74 78 -0.11343 75 78 0.44566 75 79 -0.15337 76 79 0.20101 76 80 -0.24967 8 Singlet-A 5.3187 233.11 0.0135 0.000 72 78 -0.15991 73 77 -0.20975 73 78 -0.16009 74 77 0.31578 75 78 0.33058 75 79 -0.19199 75 80 -0.10814 76 78 -0.20695 76 79 -0.13619 76 80 0.18104 9 Singlet-A 5.3938 229.87 0.0340 0.000 72 77 0.38170 72 79 -0.11747 73 78 -0.12393 73 79 -0.19347 74 77 -0.15826 74 78 0.16204 74 79 0.17659 75 78 -0.15568 75 79 -0.15818 76 79 -0.27198 76 80 -0.23114 10 Singlet-A 5.4758 226.42 0.0506 0.000 72 77 0.25072 73 77 0.41926 73 79 -0.10711 75 78 0.15301 75 79 0.18130 76 80 0.39067 PT26122.500S Mon Nov 22 21:08:54 2021 GINC-DEPAZ16 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641003 RMSD=8.296e-10 PG=C01 [X(C14H12Cl2N2O1)] 0 0.0535186362 -1.2258710991 2.9518827543 0 -4.662435562 -1.8429286015 0.3697209985 0 3.2745356725 -0.8053178903 -0.6398071028 0 1.964418451 -1.2730811755 -0.5104775762 0 2.383110202 3.2918539878 -2.0494351481 0 1.6554737848 0.8458524571 0.7548646328 0 1.2195715644 -0.4833726663 0.1677749033 0 -0.2162253037 -0.8692681403 0.2419771007 0 1.4571527504 1.9446642045 -0.2709574866 0 -0.8623516473 -1.1688653487 1.4466293061 0 -0.9831376502 -0.8927755097 -0.9288481975 0 0.2174775744 2.5643079166 -0.4435765392 0 2.5031359924 2.3501115744 -1.1057176503 0 -2.2182729474 -1.4721981117 1.5029570192 0 -2.3411785078 -1.1910951845 -0.9065428292 0 -2.9415812621 -1.4713010342 0.3152943419 0 0.077449979 3.5431917727 -1.4224299536 0 1.1845441095 3.8714927326 -2.2005401626 0 4.056925062 -1.7637599383 -1.3644358712 0 1.0543919576 1.0623736169 1.6382299472 0 2.7008711106 0.7881204843 1.0584968573 0 -0.5015623063 -0.65867456 -1.8703240037 0 -0.623529396 2.2850590262 0.1823506689 0 3.4810819511 1.8902872504 -1.0031613323 0 -2.6921013403 -1.7115448329 2.4453984862 0 -2.9190461438 -1.1992114586 -1.8215602768 0 -0.8692690586 4.0466808083 -1.5799405819 0 1.1089754272 4.6313446206 -2.9726630371 0 5.0532710339 -1.3262815247 -1.4383048208 0 3.644931047 -1.9219637828 -2.3652165923 0 4.10623762 -2.713490136 -0.8239227026 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/CONF31/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 CONF31 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 1588.0299541265 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 -0.0331296305 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.411889 0.000000 4.842732 8.067918 0.000000 3.954960 6.709297 1.397117 0.000000 7.130920 9.047542 4.423631 4.835528 0.000000 3.418360 6.877053 2.700525 2.487251 3.791632 0.000000 3.108414 6.040462 2.231303 1.280025 4.530141 1.517078 0.000000 2.746546 4.553363 3.600978 2.341892 5.414984 2.589971 1.488601 0.000000 4.733834 7.225350 3.316826 3.266278 2.415637 1.516255 2.478769 3.313836 0.000000 1.762911 4.006835 4.647496 3.439732 6.530965 3.298040 2.537671 1.399437 4.245500 0.000000 4.030593 4.015757 4.268369 3.001292 5.486207 3.580501 2.494418 1.399835 3.799855 2.394516 0.000000 5.091314 6.625612 4.553953 4.216851 2.792502 2.541099 3.265930 3.528105 1.396621 4.321515 3.691665 0.000000 5.937373 8.432314 3.281595 3.711072 1.338614 2.538325 3.361243 4.424434 1.398318 5.497652 4.764630 2.389256 0.000000 2.705753 2.719484 5.933558 4.646340 7.515877 4.575906 3.818280 2.441678 5.322638 1.390578 2.788363 5.100515 6.611122 0.000000 4.541281 2.727998 5.635266 4.324553 6.612257 4.783582 3.786023 2.436821 4.966314 2.779360 1.390600 4.567725 6.003932 2.428953 0.000000 3.997807 1.761366 6.324228 4.978958 7.525419 5.166753 4.279364 2.792022 5.600122 2.386332 2.391252 5.180895 6.802016 1.390582 1.389923 0.000000 6.471410 7.395175 5.453750 5.252503 2.402577 3.808728 4.477322 4.725071 2.405153 5.596268 4.587622 1.391393 2.721709 6.243586 5.341290 6.105684 0.000000 7.335516 8.570182 5.355045 5.470937 1.339916 4.255666 4.957317 5.513879 2.740488 6.549568 5.386492 2.393924 2.291707 7.338262 6.303566 7.204150 1.392442 0.000000 5.911615 8.890490 1.433817 2.312703 5.369368 4.131402 3.469530 4.651934 4.659069 5.696953 5.133282 5.858456 4.405126 6.905437 6.439980 7.203202 6.633500 6.380103 0.000000 2.821967 6.536973 3.688735 3.301430 4.509429 1.090190 2.139826 2.700968 2.141413 2.947718 3.816284 2.700028 3.359520 4.141580 4.804570 4.912990 4.059127 4.758597 5.100808 0.000000 3.827473 7.849530 2.398411 2.693064 4.003610 1.090129 2.145770 3.452983 2.156821 4.083748 4.510751 3.402692 2.676330 5.431810 5.762026 6.123284 4.541779 4.735795 3.771151 1.766974 0.000000 4.887075 4.871666 3.974241 2.882315 4.894905 3.715915 2.673365 2.141864 3.629313 3.375299 1.083095 3.597255 4.320374 3.871426 2.143953 3.375053 4.265155 4.845040 4.717727 4.206299 4.574581 0.000000 4.522757 5.778248 5.041952 4.453970 3.877420 2.755530 3.325875 3.181074 2.156524 3.685788 3.385663 1.084923 3.382216 4.290010 4.027363 4.416025 2.156291 3.385863 6.379039 2.535737 3.749679 3.590810 0.000000 6.091060 9.063034 2.727815 3.542585 2.065096 2.741230 3.481348 4.778661 2.152991 5.850240 5.261199 3.379135 1.085511 7.075986 6.588093 7.368121 3.806913 3.260825 3.716743 3.681197 2.464535 4.807352 4.290585 0.000000 2.833873 2.864946 6.777942 5.532868 8.425871 5.319736 4.690113 3.419716 6.161393 2.154072 3.869946 5.924082 7.489858 1.081664 3.410209 2.158078 7.088213 8.233070 7.750285 4.731000 6.103767 4.953025 5.037184 7.935613 0.000000 5.623398 2.873237 6.317606 5.056938 6.952299 5.634402 4.647369 3.416473 5.607088 3.861603 2.153736 5.089273 6.519983 3.408522 1.082245 2.154226 5.623938 6.534150 7.013690 5.733509 6.620248 2.477657 4.628736 7.153770 4.303595 0.000000 7.013470 7.271643 6.449563 6.121552 3.371670 4.697972 5.285750 5.283219 3.397668 6.030099 4.983484 2.160965 3.804780 6.463907 5.482178 6.191487 1.083784 2.152669 7.620699 4.791992 5.506856 4.728626 2.503871 4.889607 7.258322 5.637318 0.000000 8.397691 9.294995 6.299934 6.454176 2.066399 5.340700 6.002909 6.507443 3.826054 7.553722 6.250602 3.385807 3.260858 8.267708 7.076243 8.028696 2.156697 1.085937 7.223169 5.831026 5.792647 5.638554 4.296596 4.125436 9.167105 7.179511 2.488967 0.000000 6.654424 9.896001 2.018143 3.225632 5.369396 4.590554 4.241137 5.549757 4.999385 6.583481 6.073360 6.285783 4.486610 7.845232 7.414778 8.186196 6.962099 6.524179 1.090665 5.582273 4.029702 5.611463 6.920576 3.606583 8.673083 7.982535 7.997829 7.307875 0.000000 6.454017 8.746340 2.088332 2.585581 5.373621 4.621001 3.790509 4.776417 4.911528 5.950876 4.953928 5.963788 4.597897 7.038623 6.204467 7.125334 6.594217 6.296409 1.093769 5.625366 4.467395 4.362823 6.512211 4.051580 7.958912 6.625989 7.524585 7.053078 1.788134 0.000000 5.735351 8.892260 2.089677 2.600080 6.366727 4.600840 3.780176 4.818816 5.387191 5.676984 5.406270 6.566755 5.318779 6.852343 6.625231 7.246558 7.465615 7.334396 1.093880 5.443630 4.216614 5.152576 6.954766 4.649485 7.609847 7.255545 8.427760 8.218714 1.788487 1.793015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117905 0.1932665 0.1608440 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= 6.95D-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= 970 970 970 970 970 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06760369344 -1646.12376157206 -0.056157878619 -1646.12371343942 0.000048132639 -1646.12411112103 -0.000397681612 -1646.12414722161 -0.000036100579 -1646.12415029746 -0.000003075848 -1646.12415058747 -0.000000290010 -1646.12415061029 -0.000000022821 -1646.12415061627 -0.000000005984 -1646.12415061667 -0.000000000395 -1646.12415061687 -0.000000000202 -1646.12415061668 0.000000000186 -1646.12415062 12 1.640520475814e+03 -7.051674365715e+03 2.177034044347e+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. PT23853.800S Mon Nov 22 21:25:32 2021 GINC-DEPAZ16 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1241506 RMSD=5.896e-09 Dipole=-0.5642194,0.0447478,0.1034738 Quadrupole=0.2627948,-2.4266509,2.1638561,-11.0974034,4.172499,4.3943625 PG=C01 [X(C14H12Cl2N2O1)] 0 0.0535186362 -1.2258710991 2.9518827543 0 -4.662435562 -1.8429286015 0.3697209985 0 3.2745356725 -0.8053178903 -0.6398071028 0 1.964418451 -1.2730811755 -0.5104775762 0 2.383110202 3.2918539878 -2.0494351481 0 1.6554737848 0.8458524571 0.7548646328 0 1.2195715644 -0.4833726663 0.1677749033 0 -0.2162253037 -0.8692681403 0.2419771007 0 1.4571527504 1.9446642045 -0.2709574866 0 -0.8623516473 -1.1688653487 1.4466293061 0 -0.9831376502 -0.8927755097 -0.9288481975 0 0.2174775744 2.5643079166 -0.4435765392 0 2.5031359924 2.3501115744 -1.1057176503 0 -2.2182729474 -1.4721981117 1.5029570192 0 -2.3411785078 -1.1910951845 -0.9065428292 0 -2.9415812621 -1.4713010342 0.3152943419 0 0.077449979 3.5431917727 -1.4224299536 0 1.1845441095 3.8714927326 -2.2005401626 0 4.056925062 -1.7637599383 -1.3644358712 0 1.0543919576 1.0623736169 1.6382299472 0 2.7008711106 0.7881204843 1.0584968573 0 -0.5015623063 -0.65867456 -1.8703240037 0 -0.623529396 2.2850590262 0.1823506689 0 3.4810819511 1.8902872504 -1.0031613323 0 -2.6921013403 -1.7115448329 2.4453984862 0 -2.9190461438 -1.1992114586 -1.8215602768 0 -0.8692690586 4.0466808083 -1.5799405819 0 1.1089754272 4.6313446206 -2.9726630371 0 5.0532710339 -1.3262815247 -1.4383048208 0 3.644931047 -1.9219637828 -2.3652165923 0 4.10623762 -2.713490136 -0.8239227026