Gaussian 16 GINC-CIBELES2-320 PAULAPLA Optimization pyrifenox_Z CONF19 water EM64L-G16RevC.01 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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-2894735/Gau-23366.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894735/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF19/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_Z CONF19 water 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 1.7294 1.7276 1.3636 1.4165 1.2722 1.327 1.3293 1.5025 1.5049 1.0902 1.0921 1.4811 1.3892 1.3912 1.3892 1.3902 1.3855 1.384 1.0817 1.3858 1.0832 1.0852 1.3846 1.081 1.3858 1.0807 1.3849 1.081 1.0834 1.0881 1.0919 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 110.1054 113.0816 117.5257 110.077 109.1773 109.8213 110.4195 109.907 107.3939 117.9607 124.1461 117.7829 121.4659 120.43 118.0653 122.2682 120.3156 117.3748 119.3892 118.6373 121.9718 121.3144 119.5572 119.1249 119.0943 120.5363 120.3673 124.1978 116.2155 119.586 118.2656 120.6872 121.0466 118.9085 120.2232 120.8681 118.9686 119.5599 121.4715 118.5378 121.1724 120.2895 123.2686 116.5559 120.1754 106.0891 111.8271 111.8931 108.8297 108.8907 109.1928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -176.002 179.7656 61.2514 -61.6104 178.121 2.0313 0.3812 -179.9227 -0.2628 179.8817 -107.6073 68.7352 13.7522 -169.9053 131.2551 -52.4024 -87.7448 89.856 151.6404 -30.7589 33.3415 -149.0578 -105.3905 76.9201 78.5133 -99.1761 3.3359 -177.1419 -178.9218 0.6003 177.1762 -2.1284 -0.5903 -179.895 177.7403 -2.7928 0.0727 179.5395 -178.006 2.3075 -0.2905 -179.977 179.2973 -0.4265 -0.2283 -179.9521 0.2139 -179.663 179.5214 -0.3554 0.03 179.8658 -179.4377 0.3981 179.87 -0.171 -0.4073 179.5516 -179.8635 0.1777 0.0124 -179.9463 0.0653 179.9159 -179.772 0.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1618.3779115431 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= 1.29D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 6.96D-07 NBFU= 504 Berny optimization. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00237 0.00971 0.01396 0.01575 0.01654 0.01779 0.01875 0.02203 0.02241 0.02261 0.02273 0.02275 0.02278 0.02283 0.02287 0.02295 0.02311 0.02317 0.02372 0.02434 0.02505 0.02556 0.04153 0.05242 0.06649 0.09757 0.10224 0.10780 0.13362 0.14861 0.15965 0.15993 0.15998 0.16001 0.16004 0.16029 0.16055 0.16092 0.16321 0.19429 0.21168 0.22006 0.22498 0.22629 0.23281 0.23616 0.24503 0.24820 0.24916 0.24993 0.25003 0.25401 0.26071 0.28290 0.31850 0.32619 0.32986 0.33748 0.34582 0.34615 0.34701 0.34873 0.35095 0.35248 0.35507 0.35643 0.35757 0.35884 0.35897 0.35964 0.36293 0.42011 0.43482 0.43609 0.43948 0.45527 0.46541 0.47578 0.47921 0.48153 0.48231 0.48469 0.52426 0.58528 0.60695 0.83853 -3.90234487e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.33021 3.32940 2.65572 2.71200 2.41700 2.53183 2.53674 2.85680 2.86018 2.06221 2.06708 2.81607 2.63587 2.64248 2.63589 2.63839 2.62932 2.62686 2.04694 2.63006 2.04987 2.05228 2.62569 2.04363 2.62850 2.04469 2.62904 2.04712 2.05023 2.06005 2.06595 2.06605 1.91436 1.96386 2.04577 1.94133 1.89932 1.89224 1.93475 1.90828 1.88663 2.05677 2.16588 2.05989 2.13284 2.08837 2.06080 2.12803 2.10147 2.05255 2.09060 2.06215 2.13040 2.11769 2.07688 2.08853 2.07878 2.09616 2.10824 2.16655 2.03100 2.08563 2.05897 2.10908 2.11513 2.07049 2.10507 2.10761 2.07145 2.08372 2.12801 2.07092 2.11499 2.09727 2.15178 2.03154 2.09986 1.83728 1.93389 1.93355 1.91745 1.91707 1.92294 3.14098 -3.13583 1.07539 -1.06449 -3.13484 0.04628 0.00433 -3.13701 -0.00347 3.13876 -2.11892 0.98560 0.01744 3.12196 2.06553 -1.11313 -1.65498 1.43413 2.51246 -0.68162 0.43425 -2.75983 -1.78002 1.41474 1.40116 -1.68726 0.06064 -3.08958 -3.13332 -0.00036 3.09004 -0.03777 -0.00056 -3.12838 3.09495 -0.04183 0.00444 -3.13234 -3.09624 0.04510 -0.00491 3.13643 3.13531 -0.00585 0.00222 -3.13895 -0.00043 -3.13646 3.12729 -0.00873 -0.00374 3.14091 3.13300 -0.00553 3.13742 -0.00327 -0.00460 3.13790 -3.13827 0.00241 -0.00225 3.13843 0.00331 -3.13895 -3.14131 -0.00039 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 -0.00005 -0.00005 -0.00005 0.00005 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00021 0.00028 0.00019 0.00026 0.00021 0.00028 0.00016 0.00022 0.00017 0.00022 0.00018 0.00023 -0.00010 -0.00014 -0.00017 -0.00022 -0.00004 -0.00004 0.00001 0.00000 0.00003 0.00004 -0.00002 -0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00003 -0.00002 0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00010 -0.00009 -0.00010 -0.00013 0.00006 -0.00003 0.00003 0.00004 0.00002 0.00007 -0.00010 0.00008 -0.00010 0.00009 -0.00009 0.00004 0.00003 0.00003 0.00003 0.00001 0.00000 -0.00017 -0.00015 0.00002 0.00004 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 -0.00000 0.00004 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00006 0.00000 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00000 -0.00002 0.00001 -0.00003 -0.00003 0.00008 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00015 -0.00014 -0.00015 -0.00008 0.00004 -0.00003 0.00003 0.00003 0.00002 0.00028 0.00018 0.00027 0.00016 0.00030 0.00019 0.00020 0.00024 0.00020 0.00025 0.00019 0.00023 -0.00026 -0.00029 -0.00015 -0.00018 -0.00006 -0.00005 -0.00003 -0.00002 0.00005 0.00004 0.00002 0.00001 0.00005 0.00005 0.00000 0.00001 -0.00003 -0.00009 0.00001 -0.00004 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 0.00001 3.33017 3.32937 2.65579 2.71195 2.41701 2.53183 2.53673 2.85681 2.86020 2.06221 2.06707 2.81606 2.63587 2.64249 2.63590 2.63840 2.62934 2.62686 2.04694 2.63006 2.04987 2.05228 2.62570 2.04364 2.62851 2.04469 2.62906 2.04712 2.05023 2.06006 2.06596 2.06606 1.91435 1.96383 2.04577 1.94130 1.89934 1.89225 1.93475 1.90828 1.88664 2.05674 2.16588 2.05991 2.13288 2.08833 2.06081 2.12805 2.10146 2.05255 2.09062 2.06216 2.13037 2.11770 2.07687 2.08853 2.07878 2.09616 2.10823 2.16655 2.03101 2.08562 2.05900 2.10906 2.11512 2.07050 2.10507 2.10761 2.07146 2.08374 2.12799 2.07092 2.11499 2.09727 2.15178 2.03156 2.09985 1.83728 1.93391 1.93357 1.91743 1.91705 1.92293 3.14101 -3.13598 1.07525 -1.06464 -3.13491 0.04632 0.00430 -3.13699 -0.00345 3.13878 -2.11863 0.98578 0.01771 3.12212 2.06583 -1.11294 -1.65478 1.43437 2.51266 -0.68137 0.43444 -2.75959 -1.78029 1.41445 1.40101 -1.68744 0.06059 -3.08963 -3.13335 -0.00038 3.09009 -0.03773 -0.00054 -3.12837 3.09500 -0.04177 0.00444 -3.13233 -3.09627 0.04501 -0.00489 3.13639 3.13532 -0.00585 0.00221 -3.13895 -0.00043 -3.13644 3.12730 -0.00870 -0.00375 3.14090 3.13299 -0.00555 3.13743 -0.00324 -0.00459 3.13792 -3.13828 0.00238 -0.00228 3.13838 0.00330 -3.13895 -3.14131 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001073 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.524086e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7623 1.7618 1.4053 1.4351 1.279 1.3398 1.3424 1.5118 1.5135 1.0913 1.0939 1.4902 1.3948 1.3983 1.3949 1.3962 1.3914 1.3901 1.0832 1.3918 1.0847 1.086 1.3895 1.0814 1.3909 1.082 1.3912 1.0833 1.0849 1.0901 1.0933 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.685 112.5209 117.2138 111.2303 108.8229 108.4173 110.8529 109.3362 108.0958 117.8441 124.0956 118.0232 122.2029 119.6546 118.0749 121.9269 120.4053 117.6026 119.7825 118.1527 122.063 121.3349 118.9963 119.6641 119.1052 120.1011 120.7931 124.1345 116.3679 119.4976 117.9704 120.8415 121.1882 118.6303 120.6117 120.7571 118.6852 119.3886 121.9262 118.6549 121.1802 120.1646 123.2882 116.3988 120.313 105.2682 110.8037 110.7841 109.8616 109.8398 110.1765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 179.9652 -179.6696 61.6152 -60.9906 -179.6128 2.6516 0.2482 -179.7376 -0.1991 179.8377 -121.4049 56.4709 0.9992 178.8751 118.3463 -63.7779 -94.8234 82.1696 143.9531 -39.054 24.8807 -158.1263 -101.9878 81.0587 80.2803 -96.6732 3.4746 -177.0199 -179.5259 -0.0204 177.0463 -2.1643 -0.0322 -179.2428 177.3277 -2.3965 0.2543 -179.4699 -177.4013 2.5841 -0.2812 179.7043 179.6403 -0.3354 0.1271 -179.8486 -0.0247 -179.7058 179.1806 -0.5004 -0.2144 179.9611 179.5079 -0.3167 179.7609 -0.1872 -0.2635 179.7884 -179.8097 0.1381 -0.1291 179.8186 0.1897 -179.8485 -179.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0334133963 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 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 5.361546 0.000000 4.055348 6.416083 0.000000 3.745546 6.808347 1.363599 0.000000 7.020007 8.325293 5.870570 4.921297 0.000000 3.479222 6.779809 3.601205 2.380804 3.758643 0.000000 3.021915 5.984681 2.199564 1.272195 4.461967 1.502451 0.000000 2.697937 4.504610 2.638643 2.434610 5.077676 2.554494 1.481080 0.000000 4.659905 6.843374 4.422251 3.326024 2.401556 1.504890 2.464628 3.116462 0.000000 1.729442 3.967575 3.505403 3.420970 6.231959 3.315370 2.504289 1.389195 4.074386 0.000000 3.980289 3.977222 3.140385 3.222501 4.899508 3.470363 2.493216 1.391174 3.475222 2.384056 0.000000 4.903237 6.178020 5.276531 4.371453 2.778156 2.535105 3.297127 3.355128 1.389182 4.089086 3.438440 0.000000 5.887708 7.885064 4.823038 3.739579 1.327043 2.511840 3.291560 4.135760 1.390191 5.273987 4.261178 2.374543 0.000000 2.684630 2.686745 4.532662 4.675904 7.075148 4.563860 3.785421 2.426451 5.076231 1.385475 2.777843 4.769824 6.282400 0.000000 4.493772 2.695735 4.247385 4.525519 5.913957 4.674261 3.772054 2.419126 4.597518 2.764436 1.383995 4.212360 5.443433 2.416792 0.000000 3.966098 1.727573 4.819976 5.103281 6.915719 5.104376 4.257304 2.777048 5.273668 2.377707 2.385391 4.802977 6.332417 1.384587 1.385774 0.000000 6.246324 6.723680 6.271734 5.441222 2.388438 3.792274 4.486191 4.477806 2.392141 5.284806 4.200993 1.385773 2.702339 5.784726 4.795782 5.548083 0.000000 7.149375 7.788451 6.488375 5.625541 1.329268 4.225683 4.921667 5.192570 2.722885 6.212997 4.847369 2.381607 2.271222 6.841071 5.607540 6.553804 1.384906 0.000000 5.255148 7.657957 1.416538 2.279022 6.584919 4.656615 3.429928 4.050297 5.453426 4.887772 4.434596 6.452884 5.579271 5.885054 5.504816 6.133390 7.365184 7.379962 0.000000 4.056777 7.812508 3.825839 2.472320 3.971855 1.090223 2.126521 3.455641 2.144320 4.195821 4.396193 3.381804 2.658804 5.514114 5.665825 6.117319 4.511369 4.698188 4.610667 0.000000 2.912346 6.600678 4.260387 3.152433 4.500910 1.092063 2.136046 2.774780 2.139266 3.070640 3.852805 2.697196 3.355109 4.258226 4.855613 5.003562 4.054938 4.749280 5.402219 1.758697 0.000000 4.839641 4.826952 3.152731 3.185649 4.245604 3.581715 2.696252 2.142440 3.305730 3.367899 1.081690 3.423876 3.747583 3.859499 2.131378 3.363818 3.952742 4.308415 4.254087 4.385907 4.214954 0.000000 4.295697 5.503722 5.437037 4.624931 3.861299 2.764412 3.405559 3.138266 2.152255 3.514658 3.366297 1.083189 3.368657 4.045114 3.909950 4.204399 2.147406 3.370701 6.729989 3.736735 2.533659 3.677594 0.000000 6.115803 8.567596 4.596704 3.465136 2.052068 2.709374 3.377223 4.500382 2.144750 5.673018 4.758027 3.364308 1.085185 6.805972 6.049439 6.944449 3.787178 3.239233 5.114011 2.449379 3.673796 4.197903 4.277810 0.000000 2.827883 2.839777 5.369470 5.519783 8.024187 5.330114 4.651771 3.404013 5.939290 2.148635 3.858778 5.585741 7.206893 1.080951 3.398363 2.151583 6.620309 7.750914 6.676151 6.234566 4.855827 4.940444 4.745455 7.726680 0.000000 5.574416 2.851099 4.942281 5.295649 6.130315 5.497746 4.634207 3.395857 5.199937 3.845083 2.142183 4.720036 5.870285 3.396719 1.080652 2.150545 5.020310 5.724365 6.077924 6.472619 5.765872 2.454470 4.536198 6.514228 4.292951 0.000000 6.738453 6.556033 7.082501 6.341496 3.354626 4.683818 5.311735 5.064568 3.382796 5.702663 4.667387 2.154026 3.782584 5.970839 4.972780 5.617872 1.081028 2.144013 8.238040 5.475178 4.787593 4.527492 2.492953 4.866999 6.728436 5.081148 0.000000 8.188792 8.401952 7.425058 6.625041 2.056341 5.308094 5.963422 6.166157 3.806034 7.184226 5.678669 3.369853 3.239625 7.713596 6.310650 7.301839 2.144815 1.083444 8.263742 5.752043 5.820145 5.075293 4.276613 4.102713 8.621132 6.271713 2.474738 0.000000 5.713290 7.554679 2.011189 3.192559 7.406429 5.551175 4.203210 4.514272 6.304741 5.232763 4.726154 7.185658 6.473207 6.035511 5.591606 6.177868 8.060880 8.119471 1.088112 5.613528 6.239709 4.594719 7.397571 6.079980 6.783639 6.076185 8.866421 8.963290 0.000000 6.030979 8.211486 2.085427 2.582327 6.109643 4.803017 3.749385 4.509643 5.367818 5.548330 4.708491 6.434101 5.221486 6.561613 5.854305 6.673736 7.194631 7.009261 1.091905 4.671324 5.697322 4.277223 6.877737 4.654630 7.436193 6.305647 8.113614 7.820382 1.772904 0.000000 5.277802 8.356327 2.086295 2.586099 7.114978 4.856575 3.791004 4.593758 5.853894 5.267104 5.222499 6.948781 6.008009 6.360078 6.318715 6.805684 7.956405 7.983090 1.092004 4.618166 5.514701 5.140309 7.190334 5.432824 7.048392 6.987051 8.866402 8.911527 1.773659 1.780085 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3560088 0.2315611 0.1806124 0 0 0 0 0 0 0 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 5.417661 0.000000 4.013576 6.450241 0.000000 3.759736 6.863221 1.405346 0.000000 6.922184 7.774976 6.051158 5.112232 0.000000 3.573063 6.837056 3.648304 2.393223 3.783850 0.000000 3.077229 6.034540 2.233344 1.279022 4.456453 1.511756 0.000000 2.737348 4.545706 2.654088 2.448163 4.854055 2.573516 1.490201 0.000000 4.609725 6.701618 4.575914 3.463109 2.417357 1.513544 2.496667 3.047642 0.000000 1.762269 4.004560 3.475459 3.426332 5.968410 3.362753 2.526207 1.394841 3.966225 0.000000 4.026223 4.015841 3.207239 3.256207 4.526415 3.464108 2.497611 1.398338 3.386846 2.395162 0.000000 4.728868 6.129372 5.507822 4.553582 2.797158 2.543493 3.391174 3.394811 1.394852 3.978144 3.581948 0.000000 5.850677 7.487170 4.947996 3.880606 1.339784 2.525692 3.260820 3.924879 1.396174 5.070053 3.910911 2.387377 0.000000 2.712070 2.717489 4.509093 4.690222 6.688178 4.611055 3.810641 2.437624 4.935165 1.391377 2.792085 4.638222 5.993525 0.000000 4.540154 2.728371 4.297844 4.560579 5.414684 4.681210 3.785392 2.430919 4.469969 2.778020 1.390076 4.292096 5.030313 2.430920 0.000000 3.999556 1.761845 4.825973 5.124266 6.421979 5.128296 4.272911 2.783872 5.119266 2.383268 2.391640 4.752295 5.949233 1.389455 1.390941 0.000000 6.021915 6.461509 6.540271 5.663349 2.405732 3.807811 4.568978 4.443745 2.402329 5.081823 4.240664 1.391766 2.718814 5.506562 4.723514 5.322494 0.000000 6.968170 7.285072 6.733476 5.851632 1.342385 4.248860 4.962647 5.040750 2.737388 5.945711 4.641816 2.393646 2.289536 6.452235 5.250441 6.119353 1.391230 0.000000 5.170167 7.715451 1.435127 2.322356 6.973020 4.714810 3.474592 4.086450 5.695298 4.856314 4.549194 6.765520 5.867771 5.862623 5.603367 6.164414 7.771613 7.818625 0.000000 4.277232 7.877480 3.860643 2.463263 4.036052 1.091274 2.130926 3.476851 2.158147 4.300178 4.342545 3.370680 2.718032 5.608915 5.637293 6.147541 4.519610 4.738980 4.643784 0.000000 2.981946 6.787001 4.231030 3.081619 4.539106 1.093852 2.127629 2.853389 2.140957 3.176938 3.946877 2.660749 3.389785 4.397063 4.985007 5.145937 4.036336 4.762220 5.340541 1.768878 0.000000 4.880892 4.871948 3.259172 3.221848 3.897785 3.542036 2.683664 2.144096 3.254812 3.376355 1.083195 3.683446 3.378736 3.875225 2.143835 3.375833 4.157896 4.224779 4.432248 4.254887 4.271780 0.000000 4.077911 5.730422 5.661488 4.776204 3.881889 2.761462 3.526642 3.320558 2.154058 3.509517 3.744651 1.084746 3.379339 4.082719 4.283657 4.416036 2.158577 3.386452 6.986447 3.695280 2.457740 4.135274 0.000000 6.151779 8.126899 4.633915 3.542580 2.065653 2.721340 3.289765 4.236902 2.149866 5.477298 4.293951 3.376415 1.086020 6.519304 5.541926 6.518579 3.804584 3.260252 5.325606 2.539611 3.726873 3.638396 4.285892 0.000000 2.846798 2.863203 5.328521 5.530374 7.636815 5.388202 4.680710 3.416216 5.791220 2.155982 3.873526 5.392100 6.935708 1.081443 3.412234 2.157861 6.269548 7.322331 6.620416 6.365587 4.997325 4.956665 4.678876 7.483893 0.000000 5.622124 2.873351 5.017453 5.341686 5.571306 5.497968 4.649398 3.411397 5.080421 3.860012 2.152866 4.857319 5.415692 3.409629 1.082002 2.155171 5.009645 5.356931 6.218547 6.414434 5.896888 2.477173 4.985351 5.931591 4.304690 0.000000 6.458465 6.360888 7.380939 6.575807 3.373385 4.699781 5.416344 5.086047 3.394986 5.511309 4.831080 2.161408 3.801353 5.709706 5.040727 5.469606 1.083290 2.150265 8.669902 5.474347 4.757999 4.881142 2.507955 4.886766 6.356039 5.255174 0.000000 7.978755 7.789721 7.685444 6.864428 2.067402 5.332771 6.003612 5.998686 3.822012 6.883908 5.450664 3.383629 3.258984 7.266132 5.899197 6.797163 2.153195 1.084933 8.745624 5.796671 5.834886 4.983643 4.295393 4.126099 8.120970 5.835604 2.483160 0.000000 5.596137 7.599939 2.017907 3.234282 7.743412 5.604597 4.243414 4.543669 6.523525 5.180291 4.850002 7.494497 6.711300 5.989294 5.698396 6.200000 8.458493 8.527732 1.090133 5.646568 6.183891 4.797175 7.669783 6.226260 6.694458 6.237060 9.303241 9.415987 0.000000 5.975950 8.290608 2.090283 2.604787 6.623863 4.871793 3.794234 4.557709 5.682244 5.538797 4.832574 6.857768 5.593228 6.563108 5.966414 6.723857 7.747808 7.601445 1.093254 4.665321 5.659877 4.467032 7.238675 4.904684 7.407838 6.461293 8.707106 8.474333 1.787013 0.000000 5.117905 8.367327 2.090081 2.599551 7.518382 4.862335 3.790025 4.578829 6.041881 5.179046 5.288705 7.144487 6.317623 6.283040 6.371771 6.788249 8.257418 8.375687 1.093305 4.645118 5.353640 5.268467 7.284662 5.741984 6.934817 7.084965 9.162412 9.352598 1.786816 1.793054 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3255869 0.2513677 0.1846969 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 1603.8396146863 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 -0.0330335092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1605.9113405350 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 -0.0331908974 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.0962615391 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 -0.0333258724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1611.2236562263 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 -0.0334432050 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.9176291947 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 -0.0334911409 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.0269531632 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 -0.0334522215 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.1973694773 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 -0.0334385607 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.8442684144 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 -0.0334480732 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1614.2802636243 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 -0.0334493095 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1614.0642307565 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 -0.0334379632 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.8641126373 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 -0.0334294602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.9088111209 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 -0.0334301909 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.8724017343 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 -0.0334276514 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.34D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.68D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.63729633182 -1645.82113840065 -0.183842068822 -1646.03379656653 -0.212658165881 -1646.04692387620 -0.013127309674 -1646.05478491280 -0.007861036603 -1646.05529272328 -0.000507810478 -1646.05532825527 -0.000035531993 -1646.05533208614 -0.000003830866 -1646.05533239508 -0.000000308937 -1646.05533241391 -0.000000018828 -1646.05533241709 -0.000000003189 -1646.05533241739 -0.000000000296 -1646.05533241736 0.000000000032 -1646.05533241735 0.000000000005 -1646.05533241731 0.000000000042 -1646.05533242 15 1.641326595215e+03 -7.112734995984e+03 2.207000780919e+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. -5.78482366e-01 -4.13374982e-01 1.59235174e-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 0.003582181 -0.006506263 -0.013599623 -0.014437543 0.005557817 0.000608693 -0.017010944 -0.006733849 0.006911704 0.018553094 0.001718706 -0.004678376 0.009257013 -0.000338279 0.008900853 0.004021999 -0.001012011 -0.004442310 -0.001592991 0.008474454 -0.004778680 0.000773589 -0.001084267 0.001543544 0.000308251 -0.000049292 -0.001849710 -0.002236555 0.003361684 0.005069632 0.001984176 0.001056523 0.004781956 -0.003683922 0.001624747 -0.004038373 0.002731773 -0.009263301 -0.002766749 -0.003137502 -0.000458844 -0.003873662 -0.000607436 0.001536431 0.004648278 0.007310414 -0.002650857 -0.000368285 -0.002646889 0.003364715 -0.000718989 -0.002855292 0.009759184 0.003132583 0.002656204 -0.011889734 0.006516270 0.000616403 -0.000726454 0.000641230 -0.001436875 0.000399283 -0.000056419 0.001365697 -0.000369042 0.000248573 -0.000834979 -0.000865786 -0.000651061 0.000177404 -0.001063848 -0.000402997 -0.000355335 -0.000024622 -0.000377943 -0.000849300 0.000588264 0.000692354 -0.000826195 0.001376284 -0.000038036 0.000162727 0.001143309 0.000854028 -0.002121603 0.000058441 0.000185323 0.000789379 0.002526967 0.000550021 0.000343057 0.000489638 -0.002643828 0.018553094 0.004873630 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05895375431 -1646.05895523715 -0.000001482842 -1646.05895523539 0.000000001759 -1646.05895525483 -0.000000019440 -1646.05895525540 -0.000000000569 -1646.05895525550 -0.000000000102 -1646.05895525548 0.000000000025 -1646.05895525549 -0.000000000013 -1646.05895526 8 1.640795437564e+03 -7.103403718408e+03 2.202702558107e+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) PT79013.900S Thu Nov 25 03:48:50 2021 -3.00898256e-01 -2.24757554e-01 4.51568219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0589553 6.161E-9 6.789E-6 -9.8912231,8.7671685,1.1240546,-4.2865543,-5.4712684,-6.408106 C01 [X(C14H12Cl2N2O1)] -0.2780311 0.2177208 -0.469325 0.000007230 0.000001421 0.000002128 0.000004041 -0.000005859 -0.000012000 -0.000011068 -0.000020721 0.000009403 0.000024092 0.000001800 0.000001321 -0.000006304 0.000005648 0.000006988 0.000010053 -0.000006899 -0.000001309 -0.000005966 0.000010520 0.000004212 -0.000000397 -0.000002841 -0.000007597 -0.000006715 0.000001402 0.000001394 0.000009007 -0.000009924 -0.000019067 -0.000000106 0.000001720 0.000003570 -0.000001476 0.000002077 -0.000000010 0.000003938 -0.000000122 0.000007242 0.000005728 -0.000000934 0.000000424 0.000003395 -0.000004857 -0.000002918 -0.000019665 0.000003389 -0.000010333 -0.000005385 0.000003408 -0.000000818 -0.000000903 0.000001918 0.000010457 -0.000004508 0.000018120 -0.000003805 0.000003468 0.000001264 0.000005614 0.000003916 0.000001638 0.000003604 -0.000003897 -0.000000649 -0.000001534 0.000002172 -0.000000697 0.000001190 -0.000004056 0.000000548 0.000007628 0.000004492 -0.000002995 -0.000009928 -0.000005266 -0.000000511 -0.000005857 -0.000003155 0.000001188 -0.000000189 -0.000008213 0.000003614 0.000003108 -0.000000481 -0.000000611 0.000001006 0.000001431 0.000000397 0.000004922 0.000004598 -0.000002451 0.000001153 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-320 PAULAPLA Optimization pyrifenox_Z CONF19 water EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_Z CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF19/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 1.7623 1.7618 1.4053 1.4351 1.279 1.3398 1.3424 1.5118 1.5135 1.0913 1.0939 1.4902 1.3948 1.3983 1.3949 1.3962 1.3914 1.3901 1.0832 1.3918 1.0847 1.086 1.3895 1.0814 1.3909 1.082 1.3912 1.0833 1.0849 1.0901 1.0933 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.685 112.5209 117.2138 111.2303 108.8229 108.4173 110.8529 109.3362 108.0958 117.8441 124.0956 118.0232 122.2029 119.6546 118.0749 121.9269 120.4053 117.6026 119.7825 118.1527 122.063 121.3349 118.9963 119.6641 119.1052 120.1011 120.7931 124.1345 116.3679 119.4976 117.9704 120.8415 121.1882 118.6303 120.6117 120.7571 118.6852 119.3886 121.9262 118.6549 121.1802 120.1646 123.2882 116.3988 120.313 105.2682 110.8037 110.7841 109.8616 109.8398 110.1765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 179.9652 -179.6696 61.6152 -60.9906 -179.6128 2.6516 0.2482 -179.7376 -0.1991 179.8377 -121.4049 56.4709 0.9992 178.8751 118.3463 -63.7779 -94.8234 82.1696 143.9531 -39.054 24.8807 -158.1263 -101.9878 81.0587 80.2803 -96.6732 3.4746 -177.0199 -179.5259 -0.0204 177.0463 -2.1643 -0.0322 -179.2428 177.3277 -2.3965 0.2543 -179.4699 -177.4013 2.5841 -0.2812 179.7043 179.6403 -0.3354 0.1271 -179.8486 -0.0247 -179.7058 179.1806 -0.5004 -0.2144 179.9611 179.5079 -0.3167 179.7609 -0.1872 -0.2635 179.7884 -179.8097 0.1381 -0.1291 179.8186 0.1897 -179.8485 -179.9839 -0.0221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00226 0.00304 0.00471 0.01343 0.01455 0.01508 0.01667 0.01682 0.01719 0.01865 0.02024 0.02238 0.02434 0.02465 0.02476 0.02732 0.02808 0.02976 0.02986 0.03159 0.03513 0.03851 0.04569 0.05141 0.05899 0.08185 0.08301 0.08358 0.10788 0.11244 0.11670 0.11847 0.11981 0.12286 0.12797 0.12999 0.13273 0.15216 0.15364 0.16650 0.17594 0.17683 0.17971 0.18391 0.18570 0.18640 0.19381 0.19551 0.20554 0.21035 0.21393 0.22486 0.22792 0.24873 0.25311 0.27817 0.28151 0.29679 0.30827 0.31981 0.32883 0.33175 0.33683 0.34015 0.34268 0.34503 0.35145 0.35398 0.35658 0.35988 0.36010 0.36347 0.36425 0.36428 0.41590 0.41717 0.43042 0.43187 0.46373 0.46776 0.46859 0.47778 0.48920 0.50585 0.53506 0.92767 Angle between quadratic step and forces= 76.94 degrees. 1 2 0.00034579 0.00000005 0.00000003 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 3.33021 3.32940 2.65572 2.71200 2.41700 2.53183 2.53674 2.85680 2.86018 2.06221 2.06708 2.81607 2.63587 2.64248 2.63589 2.63839 2.62932 2.62686 2.04694 2.63006 2.04987 2.05228 2.62569 2.04363 2.62850 2.04469 2.62904 2.04712 2.05023 2.06005 2.06595 2.06605 1.91436 1.96386 2.04577 1.94133 1.89932 1.89224 1.93475 1.90828 1.88663 2.05677 2.16588 2.05989 2.13284 2.08837 2.06080 2.12803 2.10147 2.05255 2.09060 2.06215 2.13040 2.11769 2.07688 2.08853 2.07878 2.09616 2.10824 2.16655 2.03100 2.08563 2.05897 2.10908 2.11513 2.07049 2.10507 2.10761 2.07145 2.08372 2.12801 2.07092 2.11499 2.09727 2.15178 2.03154 2.09986 1.83728 1.93389 1.93355 1.91745 1.91707 1.92294 3.14098 -3.13583 1.07539 -1.06449 -3.13484 0.04628 0.00433 -3.13701 -0.00347 3.13876 -2.11892 0.98560 0.01744 3.12196 2.06553 -1.11313 -1.65498 1.43413 2.51246 -0.68162 0.43425 -2.75983 -1.78002 1.41474 1.40116 -1.68726 0.06064 -3.08958 -3.13332 -0.00036 3.09004 -0.03777 -0.00056 -3.12838 3.09495 -0.04183 0.00444 -3.13234 -3.09624 0.04510 -0.00491 3.13643 3.13531 -0.00585 0.00222 -3.13895 -0.00043 -3.13646 3.12729 -0.00873 -0.00374 3.14091 3.13300 -0.00553 3.13742 -0.00327 -0.00460 3.13790 -3.13827 0.00241 -0.00225 3.13843 0.00331 -3.13895 -3.14131 -0.00039 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 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0.00001 -0.00003 -0.00007 0.00000 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00004 0.00009 -0.00006 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00005 -0.00006 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00004 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00025 -0.00025 -0.00026 -0.00004 0.00004 -0.00001 0.00002 0.00002 0.00001 0.00021 0.00013 0.00020 0.00013 0.00024 0.00016 0.00024 0.00028 0.00025 0.00028 0.00022 0.00026 -0.00044 -0.00041 -0.00035 -0.00033 0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00000 0.00001 -0.00003 -0.00007 0.00000 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 3.33017 3.32936 2.65581 2.71193 2.41701 2.53184 2.53674 2.85682 2.86021 2.06221 2.06708 2.81607 2.63587 2.64250 2.63590 2.63840 2.62934 2.62686 2.04694 2.63006 2.04987 2.05228 2.62569 2.04364 2.62852 2.04469 2.62906 2.04712 2.05023 2.06006 2.06596 2.06606 1.91435 1.96383 2.04577 1.94129 1.89933 1.89225 1.93476 1.90827 1.88665 2.05674 2.16589 2.05991 2.13289 2.08831 2.06081 2.12803 2.10147 2.05255 2.09062 2.06217 2.13037 2.11770 2.07687 2.08854 2.07878 2.09615 2.10824 2.16655 2.03101 2.08562 2.05901 2.10906 2.11512 2.07050 2.10507 2.10760 2.07147 2.08374 2.12798 2.07092 2.11499 2.09727 2.15178 2.03156 2.09985 1.83728 1.93392 1.93358 1.91743 1.91705 1.92292 3.14096 -3.13608 1.07514 -1.06474 -3.13488 0.04632 0.00432 -3.13699 -0.00346 3.13877 -2.11870 0.98574 0.01764 3.12208 2.06577 -1.11297 -1.65474 1.43441 2.51270 -0.68134 0.43447 -2.75957 -1.78046 1.41433 1.40081 -1.68759 0.06067 -3.08956 -3.13331 -0.00035 3.09002 -0.03780 -0.00056 -3.12838 3.09499 -0.04179 0.00444 -3.13233 -3.09627 0.04503 -0.00491 3.13640 3.13531 -0.00587 0.00221 -3.13897 -0.00043 -3.13644 3.12730 -0.00871 -0.00374 3.14091 3.13300 -0.00554 3.13741 -0.00326 -0.00460 3.13791 -3.13826 0.00241 -0.00226 3.13840 0.00330 -3.13896 -3.14132 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001199 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.062623e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7623 1.7618 1.4053 1.4351 1.279 1.3398 1.3424 1.5118 1.5135 1.0913 1.0939 1.4902 1.3948 1.3983 1.3949 1.3962 1.3914 1.3901 1.0832 1.3918 1.0847 1.086 1.3895 1.0814 1.3909 1.082 1.3912 1.0833 1.0849 1.0901 1.0933 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.685 112.5209 117.2138 111.2303 108.8229 108.4173 110.8529 109.3362 108.0958 117.8441 124.0956 118.0232 122.2029 119.6546 118.0749 121.9269 120.4053 117.6026 119.7825 118.1527 122.063 121.3349 118.9963 119.6641 119.1052 120.1011 120.7931 124.1345 116.3679 119.4976 117.9704 120.8415 121.1882 118.6303 120.6117 120.7571 118.6852 119.3886 121.9262 118.6549 121.1802 120.1646 123.2882 116.3988 120.313 105.2682 110.8037 110.7841 109.8616 109.8398 110.1765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 179.9652 -179.6696 61.6152 -60.9906 -179.6128 2.6516 0.2482 -179.7376 -0.1991 179.8377 -121.4049 56.4709 0.9992 178.8751 118.3463 -63.7779 -94.8234 82.1696 143.9531 -39.054 24.8807 -158.1263 -101.9878 81.0587 80.2803 -96.6732 3.4746 -177.0199 -179.5259 -0.0204 177.0463 -2.1643 -0.0322 -179.2428 177.3277 -2.3965 0.2543 -179.4699 -177.4013 2.5841 -0.2812 179.7043 179.6403 -0.3354 0.1271 -179.8486 -0.0247 -179.7058 179.1806 -0.5004 -0.2144 179.9611 179.5079 -0.3167 179.7609 -0.1872 -0.2635 179.7884 -179.8097 0.1381 -0.1291 179.8186 0.1897 -179.8485 -179.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1613.8724017343 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 -0.0334276514 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.417661 0.000000 4.013576 6.450241 0.000000 3.759736 6.863221 1.405346 0.000000 6.922184 7.774976 6.051158 5.112232 0.000000 3.573063 6.837056 3.648304 2.393223 3.783850 0.000000 3.077229 6.034540 2.233344 1.279022 4.456453 1.511756 0.000000 2.737348 4.545706 2.654088 2.448163 4.854055 2.573516 1.490201 0.000000 4.609725 6.701618 4.575914 3.463109 2.417357 1.513544 2.496667 3.047642 0.000000 1.762269 4.004560 3.475459 3.426332 5.968410 3.362753 2.526207 1.394841 3.966225 0.000000 4.026223 4.015841 3.207239 3.256207 4.526415 3.464108 2.497611 1.398338 3.386846 2.395162 0.000000 4.728868 6.129372 5.507822 4.553582 2.797158 2.543493 3.391174 3.394811 1.394852 3.978144 3.581948 0.000000 5.850677 7.487170 4.947996 3.880606 1.339784 2.525692 3.260820 3.924879 1.396174 5.070053 3.910911 2.387377 0.000000 2.712070 2.717489 4.509093 4.690222 6.688178 4.611055 3.810641 2.437624 4.935165 1.391377 2.792085 4.638222 5.993525 0.000000 4.540154 2.728371 4.297844 4.560579 5.414684 4.681210 3.785392 2.430919 4.469969 2.778020 1.390076 4.292096 5.030313 2.430920 0.000000 3.999556 1.761845 4.825973 5.124266 6.421979 5.128296 4.272911 2.783872 5.119266 2.383268 2.391640 4.752295 5.949233 1.389455 1.390941 0.000000 6.021915 6.461509 6.540271 5.663349 2.405732 3.807811 4.568978 4.443745 2.402329 5.081823 4.240664 1.391766 2.718814 5.506562 4.723514 5.322494 0.000000 6.968170 7.285072 6.733476 5.851632 1.342385 4.248860 4.962647 5.040750 2.737388 5.945711 4.641816 2.393646 2.289536 6.452235 5.250441 6.119353 1.391230 0.000000 5.170167 7.715451 1.435127 2.322356 6.973020 4.714810 3.474592 4.086450 5.695298 4.856314 4.549194 6.765520 5.867771 5.862623 5.603367 6.164414 7.771613 7.818625 0.000000 4.277232 7.877480 3.860643 2.463263 4.036052 1.091274 2.130926 3.476851 2.158147 4.300178 4.342545 3.370680 2.718032 5.608915 5.637293 6.147541 4.519610 4.738980 4.643784 0.000000 2.981946 6.787001 4.231030 3.081619 4.539106 1.093852 2.127629 2.853389 2.140957 3.176938 3.946877 2.660749 3.389785 4.397063 4.985007 5.145937 4.036336 4.762220 5.340541 1.768878 0.000000 4.880892 4.871948 3.259172 3.221848 3.897785 3.542036 2.683664 2.144096 3.254812 3.376355 1.083195 3.683446 3.378736 3.875225 2.143835 3.375833 4.157896 4.224779 4.432248 4.254887 4.271780 0.000000 4.077911 5.730422 5.661488 4.776204 3.881889 2.761462 3.526642 3.320558 2.154058 3.509517 3.744651 1.084746 3.379339 4.082719 4.283657 4.416036 2.158577 3.386452 6.986447 3.695280 2.457740 4.135274 0.000000 6.151779 8.126899 4.633915 3.542580 2.065653 2.721340 3.289765 4.236902 2.149866 5.477298 4.293951 3.376415 1.086020 6.519304 5.541926 6.518579 3.804584 3.260252 5.325606 2.539611 3.726873 3.638396 4.285892 0.000000 2.846798 2.863203 5.328521 5.530374 7.636815 5.388202 4.680710 3.416216 5.791220 2.155982 3.873526 5.392100 6.935708 1.081443 3.412234 2.157861 6.269548 7.322331 6.620416 6.365587 4.997325 4.956665 4.678876 7.483893 0.000000 5.622124 2.873351 5.017453 5.341686 5.571306 5.497968 4.649398 3.411397 5.080421 3.860012 2.152866 4.857319 5.415692 3.409629 1.082002 2.155171 5.009645 5.356931 6.218547 6.414434 5.896888 2.477173 4.985351 5.931591 4.304690 0.000000 6.458465 6.360888 7.380939 6.575807 3.373385 4.699781 5.416344 5.086047 3.394986 5.511309 4.831080 2.161408 3.801353 5.709706 5.040727 5.469606 1.083290 2.150265 8.669902 5.474347 4.757999 4.881142 2.507955 4.886766 6.356039 5.255174 0.000000 7.978755 7.789721 7.685444 6.864428 2.067402 5.332771 6.003612 5.998686 3.822012 6.883908 5.450664 3.383629 3.258984 7.266132 5.899197 6.797163 2.153195 1.084933 8.745624 5.796671 5.834886 4.983643 4.295393 4.126099 8.120970 5.835604 2.483160 0.000000 5.596137 7.599939 2.017907 3.234282 7.743412 5.604597 4.243414 4.543669 6.523525 5.180291 4.850002 7.494497 6.711300 5.989294 5.698396 6.200000 8.458493 8.527732 1.090133 5.646568 6.183891 4.797175 7.669783 6.226260 6.694458 6.237060 9.303241 9.415987 0.000000 5.975950 8.290608 2.090283 2.604787 6.623863 4.871793 3.794234 4.557709 5.682244 5.538797 4.832574 6.857768 5.593228 6.563108 5.966414 6.723857 7.747808 7.601445 1.093254 4.665321 5.659877 4.467032 7.238675 4.904684 7.407838 6.461293 8.707106 8.474333 1.787013 0.000000 5.117905 8.367327 2.090081 2.599551 7.518382 4.862335 3.790025 4.578829 6.041881 5.179046 5.288705 7.144487 6.317623 6.283040 6.371771 6.788249 8.257418 8.375687 1.093305 4.645118 5.353640 5.268467 7.284662 5.741984 6.934817 7.084965 9.162412 9.352598 1.786816 1.793054 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3255869 0.2513677 0.1846969 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= 1.34D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.68D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05895525547 -1646.05895526 1 1.640795439001e+03 -7.103403717181e+03 2.202702555443e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9554 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.40D+02 5.11D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 3.48D+01 9.22D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.33D-01 3.97D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.71D-03 3.37D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 4.69D-06 1.67D-04. 90 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.03D-08 9.04D-06. 48 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.80D-11 4.08D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.84D-14 2.50D-08. 1 vectors produced by pass 8 Test12= 3.39D-14 1.04D-09 XBig12= 4.31D-17 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.26D-15 Solved reduced A of dimension 607 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.187 27.543 330.648 -30.329 14.899 273.579 299.033 32.884 345.257 -38.978 21.096 302.398 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54544.600S Thu Nov 25 04:26:52 2021 -3.00898622e-01 -2.24758058e-01 4.51568966e-01 2.82187414e+02 2.75432500e+01 3.30648445e+02 -3.03292550e+01 1.48990884e+01 2.73579315e+02 -5.5578 -0.0027 -0.0022 -0.0017 3.1538 9.2300 14.6178 22.6543 31.3848 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 14.1145 22.5569 31.2154 36.8530 62.4925 83.6729 124.4346 132.1143 166.4529 171.3415 182.0327 203.6019 245.7523 302.8571 322.3943 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AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF19/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_Z CONF19 water 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 1613.8724017343 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 -0.0334276514 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.417661 0.000000 4.013576 6.450241 0.000000 3.759736 6.863221 1.405346 0.000000 6.922184 7.774976 6.051158 5.112232 0.000000 3.573063 6.837056 3.648304 2.393223 3.783850 0.000000 3.077229 6.034540 2.233344 1.279022 4.456453 1.511756 0.000000 2.737348 4.545706 2.654088 2.448163 4.854055 2.573516 1.490201 0.000000 4.609725 6.701618 4.575914 3.463109 2.417357 1.513544 2.496667 3.047642 0.000000 1.762269 4.004560 3.475459 3.426332 5.968410 3.362753 2.526207 1.394841 3.966225 0.000000 4.026223 4.015841 3.207239 3.256207 4.526415 3.464108 2.497611 1.398338 3.386846 2.395162 0.000000 4.728868 6.129372 5.507822 4.553582 2.797158 2.543493 3.391174 3.394811 1.394852 3.978144 3.581948 0.000000 5.850677 7.487170 4.947996 3.880606 1.339784 2.525692 3.260820 3.924879 1.396174 5.070053 3.910911 2.387377 0.000000 2.712070 2.717489 4.509093 4.690222 6.688178 4.611055 3.810641 2.437624 4.935165 1.391377 2.792085 4.638222 5.993525 0.000000 4.540154 2.728371 4.297844 4.560579 5.414684 4.681210 3.785392 2.430919 4.469969 2.778020 1.390076 4.292096 5.030313 2.430920 0.000000 3.999556 1.761845 4.825973 5.124266 6.421979 5.128296 4.272911 2.783872 5.119266 2.383268 2.391640 4.752295 5.949233 1.389455 1.390941 0.000000 6.021915 6.461509 6.540271 5.663349 2.405732 3.807811 4.568978 4.443745 2.402329 5.081823 4.240664 1.391766 2.718814 5.506562 4.723514 5.322494 0.000000 6.968170 7.285072 6.733476 5.851632 1.342385 4.248860 4.962647 5.040750 2.737388 5.945711 4.641816 2.393646 2.289536 6.452235 5.250441 6.119353 1.391230 0.000000 5.170167 7.715451 1.435127 2.322356 6.973020 4.714810 3.474592 4.086450 5.695298 4.856314 4.549194 6.765520 5.867771 5.862623 5.603367 6.164414 7.771613 7.818625 0.000000 4.277232 7.877480 3.860643 2.463263 4.036052 1.091274 2.130926 3.476851 2.158147 4.300178 4.342545 3.370680 2.718032 5.608915 5.637293 6.147541 4.519610 4.738980 4.643784 0.000000 2.981946 6.787001 4.231030 3.081619 4.539106 1.093852 2.127629 2.853389 2.140957 3.176938 3.946877 2.660749 3.389785 4.397063 4.985007 5.145937 4.036336 4.762220 5.340541 1.768878 0.000000 4.880892 4.871948 3.259172 3.221848 3.897785 3.542036 2.683664 2.144096 3.254812 3.376355 1.083195 3.683446 3.378736 3.875225 2.143835 3.375833 4.157896 4.224779 4.432248 4.254887 4.271780 0.000000 4.077911 5.730422 5.661488 4.776204 3.881889 2.761462 3.526642 3.320558 2.154058 3.509517 3.744651 1.084746 3.379339 4.082719 4.283657 4.416036 2.158577 3.386452 6.986447 3.695280 2.457740 4.135274 0.000000 6.151779 8.126899 4.633915 3.542580 2.065653 2.721340 3.289765 4.236902 2.149866 5.477298 4.293951 3.376415 1.086020 6.519304 5.541926 6.518579 3.804584 3.260252 5.325606 2.539611 3.726873 3.638396 4.285892 0.000000 2.846798 2.863203 5.328521 5.530374 7.636815 5.388202 4.680710 3.416216 5.791220 2.155982 3.873526 5.392100 6.935708 1.081443 3.412234 2.157861 6.269548 7.322331 6.620416 6.365587 4.997325 4.956665 4.678876 7.483893 0.000000 5.622124 2.873351 5.017453 5.341686 5.571306 5.497968 4.649398 3.411397 5.080421 3.860012 2.152866 4.857319 5.415692 3.409629 1.082002 2.155171 5.009645 5.356931 6.218547 6.414434 5.896888 2.477173 4.985351 5.931591 4.304690 0.000000 6.458465 6.360888 7.380939 6.575807 3.373385 4.699781 5.416344 5.086047 3.394986 5.511309 4.831080 2.161408 3.801353 5.709706 5.040727 5.469606 1.083290 2.150265 8.669902 5.474347 4.757999 4.881142 2.507955 4.886766 6.356039 5.255174 0.000000 7.978755 7.789721 7.685444 6.864428 2.067402 5.332771 6.003612 5.998686 3.822012 6.883908 5.450664 3.383629 3.258984 7.266132 5.899197 6.797163 2.153195 1.084933 8.745624 5.796671 5.834886 4.983643 4.295393 4.126099 8.120970 5.835604 2.483160 0.000000 5.596137 7.599939 2.017907 3.234282 7.743412 5.604597 4.243414 4.543669 6.523525 5.180291 4.850002 7.494497 6.711300 5.989294 5.698396 6.200000 8.458493 8.527732 1.090133 5.646568 6.183891 4.797175 7.669783 6.226260 6.694458 6.237060 9.303241 9.415987 0.000000 5.975950 8.290608 2.090283 2.604787 6.623863 4.871793 3.794234 4.557709 5.682244 5.538797 4.832574 6.857768 5.593228 6.563108 5.966414 6.723857 7.747808 7.601445 1.093254 4.665321 5.659877 4.467032 7.238675 4.904684 7.407838 6.461293 8.707106 8.474333 1.787013 0.000000 5.117905 8.367327 2.090081 2.599551 7.518382 4.862335 3.790025 4.578829 6.041881 5.179046 5.288705 7.144487 6.317623 6.283040 6.371771 6.788249 8.257418 8.375687 1.093305 4.645118 5.353640 5.268467 7.284662 5.741984 6.934817 7.084965 9.162412 9.352598 1.786816 1.793054 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3255869 0.2513677 0.1846969 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= 1.34D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.68D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05895525545 -1646.05895526 1 1.640795436663e+03 -7.103403715482e+03 2.202702556081e+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. PT787.900S Thu Nov 25 04:27:29 2021 GINC-CIBELES2-320 PAULAPLA 25-Nov-2021 0 Wavefunction pyrifenox_Z CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0589553 RMSD=7.912e-09 Dipole=-0.2780306,0.2177202,-0.4693242 Quadrupole=-9.8912192,8.7671653,1.1240539,-4.286557,-5.4712668,-6.4081044 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5432485829 -1.3275196869 -2.6081697322 0 -4.314896184 1.187193737 0.3586367271 0 0.5390457434 -3.0309081374 0.8611093257 0 1.6040210493 -2.2868668576 0.3251727472 0 3.2170860541 2.2863621465 1.943354287 0 2.28474444 -0.2411634053 -0.7136876201 0 1.2337380279 -1.1398912315 -0.1028850509 0 -0.1571755055 -0.616427988 0.0068580689 0 2.3775750146 1.075540396 0.0269126788 0 -1.0377728802 -0.6133735242 -1.0748623101 0 -0.5900913297 -0.0492857546 1.2094732947 0 1.6817262733 2.2089774976 -0.3934759096 0 3.1245743207 1.1740033995 1.2023266182 0 -2.3150338456 -0.0687338355 -0.9859619407 0 -1.8592715341 0.5043049249 1.3320719752 0 -2.7037521708 0.4864969781 0.2269692179 0 1.765293214 3.3740575804 0.3632392874 0 2.539583008 3.3647669648 1.5190548267 0 1.0206379213 -4.3023269407 1.3206230476 0 3.2435999451 -0.7620580994 -0.7016681368 0 2.0139635172 -0.051883004 -1.7564546669 0 0.0861077883 -0.032500876 2.0555133786 0 1.0816144754 2.1751385667 -1.296468522 0 3.6744882514 0.3087044723 1.5605047366 0 -2.9826435994 -0.0791604889 -1.8366725012 0 -2.1804862508 0.944357215 2.2669000797 0 1.2393168849 4.2737653928 0.0676183652 0 2.6216072518 4.2572931566 2.1304039796 0 0.1432359058 -4.8170597076 1.7125475006 0 1.7610300504 -4.1732159534 2.1145721616 0 1.4494792286 -4.8762701998 0.4947902304 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF19/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_Z CONF19 water 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 1613.8724017343 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 -0.0334276514 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.417661 0.000000 4.013576 6.450241 0.000000 3.759736 6.863221 1.405346 0.000000 6.922184 7.774976 6.051158 5.112232 0.000000 3.573063 6.837056 3.648304 2.393223 3.783850 0.000000 3.077229 6.034540 2.233344 1.279022 4.456453 1.511756 0.000000 2.737348 4.545706 2.654088 2.448163 4.854055 2.573516 1.490201 0.000000 4.609725 6.701618 4.575914 3.463109 2.417357 1.513544 2.496667 3.047642 0.000000 1.762269 4.004560 3.475459 3.426332 5.968410 3.362753 2.526207 1.394841 3.966225 0.000000 4.026223 4.015841 3.207239 3.256207 4.526415 3.464108 2.497611 1.398338 3.386846 2.395162 0.000000 4.728868 6.129372 5.507822 4.553582 2.797158 2.543493 3.391174 3.394811 1.394852 3.978144 3.581948 0.000000 5.850677 7.487170 4.947996 3.880606 1.339784 2.525692 3.260820 3.924879 1.396174 5.070053 3.910911 2.387377 0.000000 2.712070 2.717489 4.509093 4.690222 6.688178 4.611055 3.810641 2.437624 4.935165 1.391377 2.792085 4.638222 5.993525 0.000000 4.540154 2.728371 4.297844 4.560579 5.414684 4.681210 3.785392 2.430919 4.469969 2.778020 1.390076 4.292096 5.030313 2.430920 0.000000 3.999556 1.761845 4.825973 5.124266 6.421979 5.128296 4.272911 2.783872 5.119266 2.383268 2.391640 4.752295 5.949233 1.389455 1.390941 0.000000 6.021915 6.461509 6.540271 5.663349 2.405732 3.807811 4.568978 4.443745 2.402329 5.081823 4.240664 1.391766 2.718814 5.506562 4.723514 5.322494 0.000000 6.968170 7.285072 6.733476 5.851632 1.342385 4.248860 4.962647 5.040750 2.737388 5.945711 4.641816 2.393646 2.289536 6.452235 5.250441 6.119353 1.391230 0.000000 5.170167 7.715451 1.435127 2.322356 6.973020 4.714810 3.474592 4.086450 5.695298 4.856314 4.549194 6.765520 5.867771 5.862623 5.603367 6.164414 7.771613 7.818625 0.000000 4.277232 7.877480 3.860643 2.463263 4.036052 1.091274 2.130926 3.476851 2.158147 4.300178 4.342545 3.370680 2.718032 5.608915 5.637293 6.147541 4.519610 4.738980 4.643784 0.000000 2.981946 6.787001 4.231030 3.081619 4.539106 1.093852 2.127629 2.853389 2.140957 3.176938 3.946877 2.660749 3.389785 4.397063 4.985007 5.145937 4.036336 4.762220 5.340541 1.768878 0.000000 4.880892 4.871948 3.259172 3.221848 3.897785 3.542036 2.683664 2.144096 3.254812 3.376355 1.083195 3.683446 3.378736 3.875225 2.143835 3.375833 4.157896 4.224779 4.432248 4.254887 4.271780 0.000000 4.077911 5.730422 5.661488 4.776204 3.881889 2.761462 3.526642 3.320558 2.154058 3.509517 3.744651 1.084746 3.379339 4.082719 4.283657 4.416036 2.158577 3.386452 6.986447 3.695280 2.457740 4.135274 0.000000 6.151779 8.126899 4.633915 3.542580 2.065653 2.721340 3.289765 4.236902 2.149866 5.477298 4.293951 3.376415 1.086020 6.519304 5.541926 6.518579 3.804584 3.260252 5.325606 2.539611 3.726873 3.638396 4.285892 0.000000 2.846798 2.863203 5.328521 5.530374 7.636815 5.388202 4.680710 3.416216 5.791220 2.155982 3.873526 5.392100 6.935708 1.081443 3.412234 2.157861 6.269548 7.322331 6.620416 6.365587 4.997325 4.956665 4.678876 7.483893 0.000000 5.622124 2.873351 5.017453 5.341686 5.571306 5.497968 4.649398 3.411397 5.080421 3.860012 2.152866 4.857319 5.415692 3.409629 1.082002 2.155171 5.009645 5.356931 6.218547 6.414434 5.896888 2.477173 4.985351 5.931591 4.304690 0.000000 6.458465 6.360888 7.380939 6.575807 3.373385 4.699781 5.416344 5.086047 3.394986 5.511309 4.831080 2.161408 3.801353 5.709706 5.040727 5.469606 1.083290 2.150265 8.669902 5.474347 4.757999 4.881142 2.507955 4.886766 6.356039 5.255174 0.000000 7.978755 7.789721 7.685444 6.864428 2.067402 5.332771 6.003612 5.998686 3.822012 6.883908 5.450664 3.383629 3.258984 7.266132 5.899197 6.797163 2.153195 1.084933 8.745624 5.796671 5.834886 4.983643 4.295393 4.126099 8.120970 5.835604 2.483160 0.000000 5.596137 7.599939 2.017907 3.234282 7.743412 5.604597 4.243414 4.543669 6.523525 5.180291 4.850002 7.494497 6.711300 5.989294 5.698396 6.200000 8.458493 8.527732 1.090133 5.646568 6.183891 4.797175 7.669783 6.226260 6.694458 6.237060 9.303241 9.415987 0.000000 5.975950 8.290608 2.090283 2.604787 6.623863 4.871793 3.794234 4.557709 5.682244 5.538797 4.832574 6.857768 5.593228 6.563108 5.966414 6.723857 7.747808 7.601445 1.093254 4.665321 5.659877 4.467032 7.238675 4.904684 7.407838 6.461293 8.707106 8.474333 1.787013 0.000000 5.117905 8.367327 2.090081 2.599551 7.518382 4.862335 3.790025 4.578829 6.041881 5.179046 5.288705 7.144487 6.317623 6.283040 6.371771 6.788249 8.257418 8.375687 1.093305 4.645118 5.353640 5.268467 7.284662 5.741984 6.934817 7.084965 9.162412 9.352598 1.786816 1.793054 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3255869 0.2513677 0.1846969 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= 1.34D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.68D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05895525545 -1646.05895526 1 1.640795436663e+03 -7.103403715482e+03 2.202702556081e+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 4.9040 252.82 0.0170 0.000 72 77 0.30557 73 77 0.37058 73 79 -0.10510 74 77 -0.29562 75 77 -0.17674 76 77 -0.30574 -1645.87873772 2 Singlet-A 4.9992 248.01 0.0026 0.000 72 78 -0.15873 73 78 0.28582 74 78 0.19829 75 77 -0.19029 75 78 0.15569 75 79 -0.30878 76 77 0.18926 76 79 0.36622 3 Singlet-A 5.1159 242.35 0.0152 0.000 73 77 -0.11239 74 77 0.11211 75 78 0.23138 76 77 -0.21254 76 78 0.57100 4 Singlet-A 5.1607 240.25 0.1396 0.000 71 80 -0.10135 74 77 -0.26634 76 77 0.49516 76 78 0.26191 76 79 -0.15635 5 Singlet-A 5.2347 236.85 0.0193 0.000 72 80 0.18315 73 78 -0.14754 73 80 0.19270 74 77 -0.10185 74 78 0.10186 74 80 -0.17472 75 77 0.42737 75 78 0.20998 75 80 -0.11527 76 79 0.21774 6 Singlet-A 5.2584 235.78 0.0347 0.000 72 78 0.11913 72 80 -0.14882 73 78 0.16390 73 80 -0.20922 74 77 -0.29535 74 80 0.12928 75 77 0.32058 75 78 0.18301 75 79 -0.19428 76 79 -0.12112 76 80 0.19022 7 Singlet-A 5.3164 233.21 0.0030 0.000 72 78 0.11360 72 79 0.14180 73 80 -0.14097 74 78 -0.17929 74 80 0.10531 75 79 0.35738 75 80 0.10584 76 78 0.15582 76 79 0.43054 76 80 0.12606 8 Singlet-A 5.4197 228.77 0.0420 0.000 72 77 0.14020 73 77 0.26372 74 77 0.30706 74 78 -0.18697 75 78 0.39810 76 77 0.19848 76 79 -0.16421 9 Singlet-A 5.4571 227.20 0.0570 0.000 72 77 0.19200 72 78 -0.16361 73 77 0.14871 73 78 0.13926 73 79 -0.12860 74 77 0.19499 74 78 -0.15030 75 77 0.30374 75 78 -0.28864 75 79 -0.24216 76 78 0.19728 76 80 -0.15529 10 Singlet-A 5.4598 227.09 0.0208 0.000 72 78 0.18943 73 77 0.25026 74 77 0.18045 74 78 0.53129 75 77 0.12765 76 80 0.11055 PT24387.200S Thu Nov 25 04:44:36 2021 GINC-CIBELES2-320 PAULAPLA 25-Nov-2021 0 Electronic spectrum pyrifenox_Z CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0589553 RMSD=7.665e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5432485829 -1.3275196869 -2.6081697322 0 -4.314896184 1.187193737 0.3586367271 0 0.5390457434 -3.0309081374 0.8611093257 0 1.6040210493 -2.2868668576 0.3251727472 0 3.2170860541 2.2863621465 1.943354287 0 2.28474444 -0.2411634053 -0.7136876201 0 1.2337380279 -1.1398912315 -0.1028850509 0 -0.1571755055 -0.616427988 0.0068580689 0 2.3775750146 1.075540396 0.0269126788 0 -1.0377728802 -0.6133735242 -1.0748623101 0 -0.5900913297 -0.0492857546 1.2094732947 0 1.6817262733 2.2089774976 -0.3934759096 0 3.1245743207 1.1740033995 1.2023266182 0 -2.3150338456 -0.0687338355 -0.9859619407 0 -1.8592715341 0.5043049249 1.3320719752 0 -2.7037521708 0.4864969781 0.2269692179 0 1.765293214 3.3740575804 0.3632392874 0 2.539583008 3.3647669648 1.5190548267 0 1.0206379213 -4.3023269407 1.3206230476 0 3.2435999451 -0.7620580994 -0.7016681368 0 2.0139635172 -0.051883004 -1.7564546669 0 0.0861077883 -0.032500876 2.0555133786 0 1.0816144754 2.1751385667 -1.296468522 0 3.6744882514 0.3087044723 1.5605047366 0 -2.9826435994 -0.0791604889 -1.8366725012 0 -2.1804862508 0.944357215 2.2669000797 0 1.2393168849 4.2737653928 0.0676183652 0 2.6216072518 4.2572931566 2.1304039796 0 0.1432359058 -4.8170597076 1.7125475006 0 1.7610300504 -4.1732159534 2.1145721616 0 1.4494792286 -4.8762701998 0.4947902304 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF19/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_Z CONF19 water 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 1613.8724017343 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 -0.0334276514 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.417661 0.000000 4.013576 6.450241 0.000000 3.759736 6.863221 1.405346 0.000000 6.922184 7.774976 6.051158 5.112232 0.000000 3.573063 6.837056 3.648304 2.393223 3.783850 0.000000 3.077229 6.034540 2.233344 1.279022 4.456453 1.511756 0.000000 2.737348 4.545706 2.654088 2.448163 4.854055 2.573516 1.490201 0.000000 4.609725 6.701618 4.575914 3.463109 2.417357 1.513544 2.496667 3.047642 0.000000 1.762269 4.004560 3.475459 3.426332 5.968410 3.362753 2.526207 1.394841 3.966225 0.000000 4.026223 4.015841 3.207239 3.256207 4.526415 3.464108 2.497611 1.398338 3.386846 2.395162 0.000000 4.728868 6.129372 5.507822 4.553582 2.797158 2.543493 3.391174 3.394811 1.394852 3.978144 3.581948 0.000000 5.850677 7.487170 4.947996 3.880606 1.339784 2.525692 3.260820 3.924879 1.396174 5.070053 3.910911 2.387377 0.000000 2.712070 2.717489 4.509093 4.690222 6.688178 4.611055 3.810641 2.437624 4.935165 1.391377 2.792085 4.638222 5.993525 0.000000 4.540154 2.728371 4.297844 4.560579 5.414684 4.681210 3.785392 2.430919 4.469969 2.778020 1.390076 4.292096 5.030313 2.430920 0.000000 3.999556 1.761845 4.825973 5.124266 6.421979 5.128296 4.272911 2.783872 5.119266 2.383268 2.391640 4.752295 5.949233 1.389455 1.390941 0.000000 6.021915 6.461509 6.540271 5.663349 2.405732 3.807811 4.568978 4.443745 2.402329 5.081823 4.240664 1.391766 2.718814 5.506562 4.723514 5.322494 0.000000 6.968170 7.285072 6.733476 5.851632 1.342385 4.248860 4.962647 5.040750 2.737388 5.945711 4.641816 2.393646 2.289536 6.452235 5.250441 6.119353 1.391230 0.000000 5.170167 7.715451 1.435127 2.322356 6.973020 4.714810 3.474592 4.086450 5.695298 4.856314 4.549194 6.765520 5.867771 5.862623 5.603367 6.164414 7.771613 7.818625 0.000000 4.277232 7.877480 3.860643 2.463263 4.036052 1.091274 2.130926 3.476851 2.158147 4.300178 4.342545 3.370680 2.718032 5.608915 5.637293 6.147541 4.519610 4.738980 4.643784 0.000000 2.981946 6.787001 4.231030 3.081619 4.539106 1.093852 2.127629 2.853389 2.140957 3.176938 3.946877 2.660749 3.389785 4.397063 4.985007 5.145937 4.036336 4.762220 5.340541 1.768878 0.000000 4.880892 4.871948 3.259172 3.221848 3.897785 3.542036 2.683664 2.144096 3.254812 3.376355 1.083195 3.683446 3.378736 3.875225 2.143835 3.375833 4.157896 4.224779 4.432248 4.254887 4.271780 0.000000 4.077911 5.730422 5.661488 4.776204 3.881889 2.761462 3.526642 3.320558 2.154058 3.509517 3.744651 1.084746 3.379339 4.082719 4.283657 4.416036 2.158577 3.386452 6.986447 3.695280 2.457740 4.135274 0.000000 6.151779 8.126899 4.633915 3.542580 2.065653 2.721340 3.289765 4.236902 2.149866 5.477298 4.293951 3.376415 1.086020 6.519304 5.541926 6.518579 3.804584 3.260252 5.325606 2.539611 3.726873 3.638396 4.285892 0.000000 2.846798 2.863203 5.328521 5.530374 7.636815 5.388202 4.680710 3.416216 5.791220 2.155982 3.873526 5.392100 6.935708 1.081443 3.412234 2.157861 6.269548 7.322331 6.620416 6.365587 4.997325 4.956665 4.678876 7.483893 0.000000 5.622124 2.873351 5.017453 5.341686 5.571306 5.497968 4.649398 3.411397 5.080421 3.860012 2.152866 4.857319 5.415692 3.409629 1.082002 2.155171 5.009645 5.356931 6.218547 6.414434 5.896888 2.477173 4.985351 5.931591 4.304690 0.000000 6.458465 6.360888 7.380939 6.575807 3.373385 4.699781 5.416344 5.086047 3.394986 5.511309 4.831080 2.161408 3.801353 5.709706 5.040727 5.469606 1.083290 2.150265 8.669902 5.474347 4.757999 4.881142 2.507955 4.886766 6.356039 5.255174 0.000000 7.978755 7.789721 7.685444 6.864428 2.067402 5.332771 6.003612 5.998686 3.822012 6.883908 5.450664 3.383629 3.258984 7.266132 5.899197 6.797163 2.153195 1.084933 8.745624 5.796671 5.834886 4.983643 4.295393 4.126099 8.120970 5.835604 2.483160 0.000000 5.596137 7.599939 2.017907 3.234282 7.743412 5.604597 4.243414 4.543669 6.523525 5.180291 4.850002 7.494497 6.711300 5.989294 5.698396 6.200000 8.458493 8.527732 1.090133 5.646568 6.183891 4.797175 7.669783 6.226260 6.694458 6.237060 9.303241 9.415987 0.000000 5.975950 8.290608 2.090283 2.604787 6.623863 4.871793 3.794234 4.557709 5.682244 5.538797 4.832574 6.857768 5.593228 6.563108 5.966414 6.723857 7.747808 7.601445 1.093254 4.665321 5.659877 4.467032 7.238675 4.904684 7.407838 6.461293 8.707106 8.474333 1.787013 0.000000 5.117905 8.367327 2.090081 2.599551 7.518382 4.862335 3.790025 4.578829 6.041881 5.179046 5.288705 7.144487 6.317623 6.283040 6.371771 6.788249 8.257418 8.375687 1.093305 4.645118 5.353640 5.268467 7.284662 5.741984 6.934817 7.084965 9.162412 9.352598 1.786816 1.793054 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3255869 0.2513677 0.1846969 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 865 RedAO= T EigKep= 1.11D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 7.39D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 973 973 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06245450505 -1646.11845276843 -0.055998263379 -1646.11842064858 0.000032119851 -1646.11879984218 -0.000379193601 -1646.11883231789 -0.000032475716 -1646.11883514453 -0.000002826638 -1646.11883539981 -0.000000255276 -1646.11883541689 -0.000000017082 -1646.11883541773 -0.000000000843 -1646.11883541792 -0.000000000187 -1646.11883541798 -0.000000000059 -1646.11883541805 -0.000000000070 -1646.11883542 12 1.640528481070e+03 -7.103502327678e+03 2.203008243708e+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. PT24312.700S Thu Nov 25 05:01:36 2021 GINC-CIBELES2-320 PAULAPLA 25-Nov-2021 0 Single Point pyrifenox_Z CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1188354 RMSD=4.381e-09 Dipole=-0.2902726,0.2158944,-0.4591519 Quadrupole=-9.6996938,8.5276545,1.1720393,-3.8839808,-5.4177582,-6.3209715 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5432485829 -1.3275196869 -2.6081697322 0 -4.314896184 1.187193737 0.3586367271 0 0.5390457434 -3.0309081374 0.8611093257 0 1.6040210493 -2.2868668576 0.3251727472 0 3.2170860541 2.2863621465 1.943354287 0 2.28474444 -0.2411634053 -0.7136876201 0 1.2337380279 -1.1398912315 -0.1028850509 0 -0.1571755055 -0.616427988 0.0068580689 0 2.3775750146 1.075540396 0.0269126788 0 -1.0377728802 -0.6133735242 -1.0748623101 0 -0.5900913297 -0.0492857546 1.2094732947 0 1.6817262733 2.2089774976 -0.3934759096 0 3.1245743207 1.1740033995 1.2023266182 0 -2.3150338456 -0.0687338355 -0.9859619407 0 -1.8592715341 0.5043049249 1.3320719752 0 -2.7037521708 0.4864969781 0.2269692179 0 1.765293214 3.3740575804 0.3632392874 0 2.539583008 3.3647669648 1.5190548267 0 1.0206379213 -4.3023269407 1.3206230476 0 3.2435999451 -0.7620580994 -0.7016681368 0 2.0139635172 -0.051883004 -1.7564546669 0 0.0861077883 -0.032500876 2.0555133786 0 1.0816144754 2.1751385667 -1.296468522 0 3.6744882514 0.3087044723 1.5605047366 0 -2.9826435994 -0.0791604889 -1.8366725012 0 -2.1804862508 0.944357215 2.2669000797 0 1.2393168849 4.2737653928 0.0676183652 0 2.6216072518 4.2572931566 2.1304039796 0 0.1432359058 -4.8170597076 1.7125475006 0 1.7610300504 -4.1732159534 2.1145721616 0 1.4494792286 -4.8762701998 0.4947902304