Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization pyrifenox_E CONF25 water EM64L-G16RevC.01 21-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-2873733/Gau-11932.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873733/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF25/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_E CONF25 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 1.7267 1.7281 1.3654 1.4159 1.2723 1.3262 1.3297 1.5101 1.501 1.0915 1.0954 1.4828 1.3899 1.3899 1.3881 1.3913 1.385 1.3847 1.082 1.3861 1.0827 1.0853 1.385 1.081 1.385 1.0807 1.384 1.0811 1.0837 1.092 1.0882 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 110.2567 112.7018 117.517 113.6147 109.685 107.5563 109.9309 109.8592 105.8829 125.2571 115.8194 118.8172 121.8892 119.982 118.0319 121.5815 121.2217 117.1909 119.4736 118.6379 121.8875 121.4622 119.3653 119.1679 119.245 120.3481 120.4066 124.2958 116.0518 119.6518 118.3459 120.6786 120.9752 118.7817 120.2796 120.9379 118.9509 119.564 121.485 118.4982 121.1839 120.3177 123.2446 116.5474 120.2069 111.8561 106.1409 111.8173 108.86 109.157 108.8962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 175.3904 -62.7532 178.6484 60.0274 0.6564 176.8452 0.2341 -179.4961 0.6119 -179.7649 -164.6401 19.2756 -41.1672 142.7486 73.5441 -102.5402 96.3492 -82.7409 -26.9894 153.9205 -143.1243 37.7856 96.0674 -87.584 -87.4842 88.8645 -4.6622 175.71 178.9208 -0.707 -175.9444 3.2721 0.5435 179.76 -178.4273 1.7274 0.6979 -179.1474 178.2451 -2.0338 -0.8834 178.8376 -179.4306 0.3688 0.2002 179.9996 0.117 179.7873 -179.1009 0.5693 0.0545 179.9131 179.8997 -0.2416 -179.6022 0.4956 0.5991 -179.3032 179.4467 -0.6516 -0.2212 179.6804 -0.7546 179.6354 179.3854 -0.2245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1649.1067202743 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= 1.08D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.60D-07 NBFU= 504 Berny optimization. local minimum Step number 16 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00470 0.00929 0.01145 0.01590 0.01703 0.01783 0.01952 0.02191 0.02234 0.02261 0.02269 0.02273 0.02286 0.02289 0.02291 0.02301 0.02303 0.02339 0.02415 0.02528 0.02587 0.03557 0.05454 0.06526 0.06816 0.10227 0.10485 0.10775 0.13620 0.15166 0.15944 0.15949 0.15994 0.16000 0.16006 0.16010 0.16019 0.16054 0.16345 0.19633 0.21704 0.22251 0.22474 0.23314 0.23454 0.23592 0.24642 0.24806 0.25063 0.25511 0.26001 0.27344 0.28324 0.30395 0.32330 0.32790 0.33369 0.34295 0.34570 0.34633 0.34745 0.34986 0.35294 0.35450 0.35614 0.35760 0.35770 0.35864 0.35909 0.35936 0.41019 0.41563 0.43521 0.43608 0.44410 0.45853 0.46935 0.47737 0.48008 0.48177 0.48461 0.50592 0.53042 0.56478 0.59067 0.86470 -3.97682569e-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 3.32772 3.32898 2.65270 2.71262 2.41983 2.52874 2.53843 2.86853 2.85099 2.06713 2.06875 2.81479 2.64196 2.64231 2.63382 2.64311 2.62685 2.62857 2.04636 2.63208 2.04828 2.05209 2.62695 2.04317 2.62687 2.04471 2.62660 2.04717 2.05017 2.06572 2.05989 2.06580 1.91506 1.95555 2.04556 2.00518 1.89229 1.86408 1.92946 1.91604 1.84936 2.15995 2.01288 2.10981 2.13008 2.09671 2.05556 2.13345 2.10187 2.04786 2.09159 2.05905 2.13221 2.12118 2.07481 2.08704 2.08087 2.09732 2.10498 2.16981 2.02939 2.08398 2.06022 2.10765 2.11530 2.07028 2.10535 2.10752 2.07127 2.08509 2.12682 2.07194 2.11358 2.09766 2.15023 2.03202 2.10093 1.93256 1.83842 1.93295 1.91766 1.92276 1.91790 -3.12531 -1.06953 3.14146 1.06878 0.01256 3.11872 0.00344 3.14069 0.00893 -3.13726 2.95787 -0.14640 -1.15727 2.02164 0.82868 -2.27559 1.95694 -1.17871 -0.19135 2.95618 -2.22544 0.92209 1.94705 -1.23939 -1.22887 1.86787 -0.08272 3.08736 3.10272 -0.01040 -3.08943 0.03277 0.00920 3.13140 -3.12555 0.01166 0.01028 -3.13570 3.12296 -0.01416 -0.01297 3.13309 -3.11336 0.02217 0.00026 3.13579 0.00202 3.13444 -3.12005 0.01237 0.00078 3.13905 -3.13641 0.00186 -3.13315 0.01165 0.01454 -3.12385 3.13202 -0.01280 -0.00039 3.13797 -0.01104 3.13532 3.13384 -0.00298 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00003 0.00004 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00004 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00006 -0.00030 -0.00030 -0.00030 -0.00003 0.00010 0.00002 -0.00000 -0.00001 -0.00002 -0.00017 -0.00030 -0.00018 -0.00031 -0.00020 -0.00033 0.00031 0.00025 0.00033 0.00027 0.00033 0.00027 0.00009 0.00008 0.00021 0.00020 -0.00006 -0.00004 -0.00005 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00005 -0.00006 0.00000 -0.00001 0.00004 0.00006 -0.00002 0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00004 -0.00005 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00019 -0.00006 -0.00005 -0.00006 -0.00002 -0.00004 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00005 -0.00003 -0.00006 0.00000 -0.00003 0.00004 0.00006 0.00002 0.00004 0.00003 0.00004 0.00001 0.00003 -0.00005 -0.00001 -0.00003 0.00001 -0.00009 -0.00008 -0.00006 -0.00005 0.00010 0.00006 0.00007 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00000 0.00006 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00013 -0.00036 -0.00036 -0.00036 -0.00005 0.00006 -0.00002 -0.00000 -0.00002 -0.00004 -0.00018 -0.00029 -0.00017 -0.00028 -0.00021 -0.00032 0.00029 0.00020 0.00030 0.00021 0.00033 0.00024 0.00013 0.00013 0.00023 0.00023 -0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00014 -0.00015 -0.00005 -0.00006 0.00014 0.00012 0.00006 0.00004 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00004 0.00002 0.00005 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00004 -0.00001 0.00002 3.32773 3.32897 2.65270 2.71261 2.41983 2.52874 2.53842 2.86852 2.85098 2.06714 2.06876 2.81479 2.64196 2.64232 2.63383 2.64311 2.62685 2.62857 2.04636 2.63208 2.04828 2.05209 2.62695 2.04317 2.62687 2.04471 2.62660 2.04717 2.05017 2.06572 2.05989 2.06580 1.91507 1.95552 2.04556 2.00524 1.89225 1.86409 1.92946 1.91603 1.84934 2.15994 2.01291 2.10979 2.13006 2.09673 2.05556 2.13343 2.10188 2.04786 2.09160 2.05904 2.13220 2.12117 2.07480 2.08705 2.08087 2.09731 2.10499 2.16981 2.02939 2.08398 2.06023 2.10764 2.11530 2.07028 2.10536 2.10750 2.07127 2.08509 2.12682 2.07194 2.11358 2.09766 2.15023 2.03201 2.10093 1.93255 1.83841 1.93296 1.91766 1.92277 1.91789 -3.12544 -1.06990 3.14110 1.06842 0.01252 3.11878 0.00342 3.14069 0.00891 -3.13730 2.95769 -0.14669 -1.15744 2.02136 0.82847 -2.27591 1.95723 -1.17851 -0.19105 2.95639 -2.22512 0.92233 1.94718 -1.23926 -1.22864 1.86811 -0.08275 3.08736 3.10268 -0.01040 -3.08944 0.03279 0.00919 3.13142 -3.12569 0.01151 0.01022 -3.13576 3.12310 -0.01404 -0.01292 3.13312 -3.11332 0.02219 0.00026 3.13578 0.00203 3.13446 -3.12006 0.01237 0.00080 3.13909 -3.13639 0.00191 -3.13314 0.01166 0.01456 -3.12383 3.13202 -0.01281 -0.00040 3.13796 -0.01102 3.13537 3.13384 -0.00296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000912 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.267641e-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 1.761 1.7616 1.4038 1.4355 1.2805 1.3382 1.3433 1.518 1.5087 1.0939 1.0947 1.4895 1.3981 1.3983 1.3938 1.3987 1.3901 1.391 1.0829 1.3928 1.0839 1.0859 1.3901 1.0812 1.3901 1.082 1.3899 1.0833 1.0849 1.0931 1.09 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.7251 112.0447 117.202 114.8885 108.4202 106.804 110.5497 109.7813 105.9605 123.756 115.3295 120.8829 122.0446 120.1328 117.7748 122.2375 120.4282 117.3335 119.839 117.9751 122.1665 121.5344 118.8776 119.5788 119.2253 120.1675 120.6067 124.3209 116.2754 119.4033 118.042 120.7593 121.1977 118.6183 120.6278 120.7517 118.6751 119.4669 121.8578 118.7135 121.0992 120.187 123.1989 116.4261 120.3744 110.7273 105.3335 110.7498 109.8738 110.1663 109.8874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -179.0669 -61.2798 179.9922 61.2364 0.7198 178.6894 0.1972 179.9485 0.5114 -179.7519 169.4736 -8.388 -66.3068 115.8316 47.4798 -130.3818 112.1243 -67.5353 -10.9635 169.3769 -127.5086 52.8318 111.5578 -71.0119 -70.4091 107.0212 -4.7392 176.8924 177.7726 -0.5958 -177.0112 1.8778 0.5271 179.416 -179.0809 0.668 0.5887 -179.6624 178.9326 -0.8115 -0.7433 179.5127 -178.3824 1.2702 0.015 179.6676 0.1155 179.5901 -178.7658 0.7088 0.0447 179.8545 -179.7031 0.1067 -179.516 0.6677 0.833 -178.9833 179.4518 -0.7333 -0.0221 179.7927 -0.6324 179.6409 179.5561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0355726900 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 5.359194 0.000000 4.482853 8.010031 0.000000 3.570185 6.687966 1.365398 0.000000 4.989712 5.681558 6.374346 5.763559 0.000000 3.678147 6.785050 2.671100 2.473288 3.763824 0.000000 3.034678 5.985527 2.196334 1.272283 4.494865 1.510090 0.000000 2.697187 4.505231 3.564228 2.336778 4.136612 2.576334 1.482755 0.000000 3.577190 6.273491 4.126868 3.718221 2.402887 1.501046 2.519827 2.862334 0.000000 1.726678 3.968460 4.478433 3.266373 4.284797 3.417388 2.511530 1.389891 3.286224 0.000000 3.977487 3.976905 4.368218 3.178969 4.270609 3.402546 2.488041 1.389948 3.604617 2.383186 0.000000 3.340955 6.706413 4.856387 4.512452 2.776409 2.522363 3.420538 3.692413 1.388087 3.625547 4.649024 0.000000 4.435233 5.751771 5.103518 4.549579 1.326192 2.520701 3.302546 3.191485 1.391306 3.677022 3.412393 2.372239 0.000000 2.681806 2.687389 5.795730 4.522498 4.555493 4.637796 3.789319 2.425680 4.252740 1.385030 2.775268 4.521226 4.277662 0.000000 4.492825 2.695631 5.706926 4.455163 4.542147 4.624887 3.770168 2.420418 4.505695 2.766269 1.384694 5.387285 4.048584 2.416657 0.000000 3.964199 1.728137 6.293548 4.985000 4.661370 5.113554 4.257915 2.777131 4.759024 2.378715 2.383745 5.311866 4.421391 1.385047 1.384975 0.000000 4.045829 6.636700 6.213860 5.766353 2.387744 3.784220 4.607026 4.550291 2.393350 4.243703 5.327979 1.386129 2.701227 4.778731 5.775886 5.511234 0.000000 4.795152 6.118945 6.820813 6.253509 1.329675 4.224522 5.001713 4.693627 2.724639 4.506159 5.121663 2.380666 2.270737 4.767618 5.361311 5.178060 1.384025 0.000000 5.332934 8.867531 1.415950 2.282098 7.764947 4.083543 3.428870 4.617156 5.522328 5.437647 5.349415 6.173416 6.498087 6.700569 6.625039 7.198195 7.534668 8.193347 0.000000 3.868833 7.690833 2.454830 2.711360 4.511267 1.091491 2.140594 3.404453 2.135766 4.060142 4.390109 2.655026 3.375219 5.366755 5.622460 6.011229 4.021359 4.738528 3.785393 0.000000 4.713993 7.230352 2.840526 2.861029 3.999234 1.095362 2.116148 3.145896 2.137768 4.224741 3.587607 3.342047 2.696314 5.350928 4.854829 5.589425 4.483972 4.698955 4.210820 1.745154 0.000000 4.835957 4.828026 4.202228 3.208846 4.621720 3.447247 2.684029 2.139507 3.893480 3.366284 1.081953 5.120584 3.630006 3.857181 2.132681 3.363004 5.888671 5.630124 5.151011 4.443925 3.301210 0.000000 3.168148 7.361842 4.601463 4.426762 3.859077 2.743142 3.551958 4.064556 2.148879 3.918337 5.213621 1.082696 3.365457 4.956898 6.046149 5.916539 2.147731 3.369607 5.806413 2.461696 3.673191 5.689313 0.000000 5.036494 5.730340 5.047453 4.483482 2.049591 2.727905 3.334121 3.204763 2.146528 4.003378 3.030337 3.362888 1.085274 4.553962 3.713684 4.406487 3.786032 3.237804 6.400332 3.715326 2.525740 2.967213 4.275581 0.000000 2.825527 2.838958 6.586052 5.349978 5.093611 5.435577 4.657861 3.403638 4.924772 2.148205 3.856279 4.916309 5.008856 1.081025 3.397667 2.151316 4.987408 5.057675 7.440110 6.055963 6.240464 4.938202 5.265749 5.425668 0.000000 5.573518 2.852045 6.447826 5.249968 5.067373 5.414486 4.630141 3.396915 5.306436 3.846970 2.143452 6.275146 4.654233 3.397152 1.080708 2.150599 6.597015 6.017159 7.320940 6.453740 5.470922 2.456964 6.999098 4.130678 4.292760 0.000000 4.404929 7.240659 6.942826 6.539225 3.354371 4.672542 5.452381 5.403774 3.383532 4.906301 6.269068 2.154518 3.781555 5.369325 6.654011 6.229945 1.081090 2.143567 8.202512 4.741505 5.436097 6.892525 2.493911 4.865892 5.380737 7.505773 0.000000 5.589770 6.371429 7.898610 7.297908 2.056802 5.307324 6.044267 5.619769 3.808009 5.308211 5.954811 3.369572 3.239222 5.350535 6.001904 5.695131 2.144553 1.083683 9.265413 5.809324 5.754986 6.496545 4.276474 4.100841 5.494803 6.577413 2.474984 0.000000 5.012727 8.874544 2.085359 2.597570 8.141493 4.551935 3.755742 4.796870 5.874831 5.365092 5.681177 6.337111 6.940526 6.602812 6.862423 7.248295 7.670709 8.437762 1.092031 4.187104 4.901774 5.669199 5.850770 6.965238 7.219032 7.639320 8.236763 9.485413 0.000000 6.144944 9.864325 2.011443 3.195668 8.298993 4.542468 4.201103 5.513855 6.002706 6.356527 6.244932 6.607880 7.021783 7.660698 7.564380 8.173800 7.992169 8.701741 1.088234 4.059753 4.550600 5.966043 6.170737 6.932248 8.394503 8.239535 8.628256 9.781578 1.773441 0.000000 5.879855 8.796401 2.084756 2.575959 8.157940 4.620938 3.784549 4.782677 6.063505 5.715267 5.263992 6.866920 6.872333 6.867051 6.487435 7.184717 8.195054 8.719693 1.091855 4.535506 4.600334 4.939303 6.622695 6.619589 7.670970 7.062201 8.934555 9.784614 1.779671 1.773698 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3722593 0.2570317 0.1949104 0 0 0 0 0 0 0 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 5.412566 0.000000 4.688395 8.082999 0.000000 3.835357 6.719028 1.403750 0.000000 5.267677 6.051529 6.199091 5.632263 0.000000 3.448179 6.903492 2.651194 2.470646 3.781386 0.000000 3.078138 6.037917 2.227012 1.280520 4.441182 1.517961 0.000000 2.739616 4.549817 3.603377 2.343167 4.193145 2.616102 1.489521 0.000000 3.578997 6.422163 4.139046 3.751850 2.420226 1.508679 2.551064 2.925243 0.000000 1.760956 4.004022 4.587351 3.387556 4.502498 3.336019 2.526473 1.398065 3.325987 0.000000 4.025043 4.016465 4.341762 3.065108 4.290653 3.592535 2.502969 1.398251 3.723137 2.394076 0.000000 3.443591 6.728354 5.135086 4.785275 2.796334 2.542045 3.586987 3.790697 1.393758 3.687687 4.734853 0.000000 4.560256 6.078924 4.865728 4.353509 1.338150 2.523849 3.199618 3.225387 1.398675 3.809883 3.486673 2.385177 0.000000 2.707355 2.717700 5.892744 4.612578 4.880013 4.612067 3.810686 2.440523 4.327018 1.390070 2.790378 4.546501 4.510815 0.000000 4.538048 2.728526 5.698406 4.374210 4.679991 4.801174 3.791111 2.434005 4.641340 2.777741 1.390981 5.440695 4.234536 2.429944 0.000000 3.996682 1.761622 6.335326 4.985980 4.939812 5.193236 4.276640 2.788236 4.870706 2.383615 2.391527 5.335107 4.669874 1.390124 1.390078 0.000000 4.336560 6.693368 6.444697 6.001188 2.404356 3.807113 4.748683 4.654848 2.403787 4.401784 5.367545 1.392837 2.716195 4.906963 5.799489 5.569583 0.000000 5.143064 6.345437 6.851067 6.312264 1.343277 4.248287 5.052154 4.782836 2.741100 4.731846 5.136971 2.394179 2.288760 5.038420 5.424315 5.357657 1.389935 0.000000 5.753601 8.926866 1.435455 2.321898 7.555326 4.085018 3.471757 4.663480 5.565436 5.642296 5.226343 6.560555 6.220475 6.872620 6.528063 7.231991 7.874528 8.261956 0.000000 3.275545 7.545261 2.708108 2.820267 4.565337 1.093880 2.133106 3.282471 2.152039 3.709653 4.453857 2.648987 3.420120 5.049696 5.625186 5.846338 4.033847 4.776498 4.080676 0.000000 4.522087 7.657975 2.451865 2.684328 4.068009 1.094738 2.112697 3.350091 2.143005 4.296191 4.053503 3.287574 2.776668 5.536241 5.345240 5.949247 4.450950 4.719404 3.811337 1.747454 0.000000 4.881124 4.871649 4.109659 2.998818 4.514580 3.714679 2.690782 2.142485 4.010298 3.375493 1.082889 5.213976 3.615887 3.873196 2.143486 3.374722 5.891261 5.552403 4.880256 4.666806 3.878720 0.000000 3.147974 7.268567 5.091259 4.868563 3.880236 2.764122 3.798366 4.164212 2.153078 3.901914 5.309530 1.083903 3.377953 4.864377 6.066398 5.852304 2.156883 3.384624 6.467597 2.423606 3.577940 5.834752 0.000000 5.090548 6.158825 4.573926 4.059788 2.063111 2.719194 3.100127 3.186460 2.151020 4.102582 3.115131 3.374112 1.085921 4.803471 3.976945 4.721634 3.801847 3.259019 5.815335 3.766634 2.671936 2.937016 4.285062 0.000000 2.839097 2.863615 6.709558 5.479695 5.493243 5.357719 4.678898 3.418285 4.982840 2.153739 3.871538 4.921826 5.268970 1.081199 3.411168 2.158361 5.148082 5.410384 7.685504 5.645899 6.352569 4.954375 5.111214 5.699848 0.000000 5.619982 2.874066 6.413208 5.129937 5.167414 5.646480 4.655666 3.413807 5.459048 3.859750 2.153860 6.324893 4.841081 3.408989 1.082013 2.154345 6.583951 6.026682 7.143561 6.541913 6.058367 2.476808 7.026907 4.427209 4.304143 0.000000 4.735686 7.210217 7.292240 6.875698 3.372692 4.698679 5.642029 5.518915 3.395386 5.061683 6.298129 2.161553 3.798806 5.458912 6.635995 6.232549 1.083316 2.149358 8.713122 4.745434 5.382801 6.894936 2.504261 4.884101 5.499311 7.440731 0.000000 6.006363 6.622389 7.926640 7.356251 2.068467 5.332191 6.094582 5.710342 3.825689 5.567293 5.943774 3.384518 3.258194 5.667294 6.041286 5.889653 2.152654 1.084904 9.332063 5.849386 5.777740 6.372126 4.293494 4.124678 5.930477 6.541509 2.483235 0.000000 5.566282 8.892598 2.089539 2.600978 8.127241 4.582193 3.794806 4.822491 6.050848 5.605888 5.481651 6.921216 6.812511 6.792947 6.686890 7.245985 8.255542 8.742194 1.093132 4.439746 4.535413 5.296958 6.715706 6.496594 7.515240 7.355757 9.028059 9.812210 0.000000 6.474015 9.928492 2.018978 3.233925 8.060779 4.531790 4.238722 5.556911 6.021655 6.518591 6.166447 6.962954 6.725599 7.801949 7.504044 8.210615 8.297329 8.734742 1.090047 4.392492 4.094008 5.777643 6.806087 6.345306 8.592833 8.118720 9.106030 9.809920 1.786976 0.000000 6.330189 8.835900 2.089849 2.600985 7.700427 4.560743 3.785801 4.803285 5.954528 5.926567 5.071330 7.085951 6.386211 7.047070 6.331227 7.197942 8.327923 8.548862 1.093177 4.784968 4.193337 4.546329 7.136045 5.812240 7.940723 6.799601 9.236790 9.590513 1.792737 1.787162 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493119 0.2508068 0.1900254 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= 522 522 522 522 522 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 1622.7976559276 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 -0.0339819685 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 1632.5784595039 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 -0.0353092276 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 1628.7682641218 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 -0.0347151725 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 1630.7327520035 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 -0.0349620841 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 1630.1953131906 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 -0.0348861274 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 1628.1368076726 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 -0.0346852494 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 1629.3877038901 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 -0.0348296161 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 1631.2007573064 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 -0.0350510546 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 1628.8203212512 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 -0.0349027829 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 1628.6256520939 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 -0.0348954626 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 1627.6756770509 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 -0.0348431488 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 1627.6591761038 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 -0.0348404523 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 1627.8664454212 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 -0.0348572951 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 1627.8754642139 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 -0.0348576205 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 1627.8539629061 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 -0.0348562198 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= 1.10D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.46D-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 -1645.63699366021 -1645.82127492487 -0.184281264659 -1646.03505779314 -0.213782868266 -1646.04688754205 -0.011829748909 -1646.05451169264 -0.007624150595 -1646.05507374402 -0.000562051380 -1646.05511013548 -0.000036391456 -1646.05511397208 -0.000003836602 -1646.05511432978 -0.000000357702 -1646.05511434630 -0.000000016516 -1646.05511435063 -0.000000004336 -1646.05511435090 -0.000000000270 -1646.05511435090 0.000000000001 -1646.05511435093 -0.000000000030 -1646.05511435085 0.000000000080 -1646.05511435 15 1.641326626050e+03 -7.174771243414e+03 2.238311076031e+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. 1.41575517e+00 4.89635821e-02 9.90792304e-02 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 0.005923463 0.004778104 0.013819073 -0.015366821 -0.000247528 -0.000072970 0.017122262 0.007937284 -0.003993275 -0.013075046 -0.010594595 0.004059300 -0.008262210 0.001541275 -0.009681971 0.004421943 0.001159159 -0.000966979 -0.006066835 0.006659838 -0.003659504 0.001385270 -0.001690868 -0.000632972 0.002507098 0.000311717 -0.000536898 -0.003735737 -0.001824512 -0.005097224 0.001362149 -0.002084662 -0.004780845 0.003440528 0.000995903 0.003939863 0.003924232 -0.007830999 -0.005621459 -0.003108343 0.001235029 0.004165808 -0.001018174 -0.001955174 -0.004415264 0.007558105 0.000425564 0.000269787 0.000251435 0.002500294 0.003550396 -0.004227447 0.008553530 0.005263487 0.008769320 -0.010137087 0.003800148 0.000264855 -0.001427123 0.001335502 -0.000083333 -0.001233204 -0.000779091 0.001175021 0.000028590 -0.000547956 0.000683302 -0.000615538 0.000599525 0.000475678 -0.001077924 0.000119845 -0.000186092 0.000116761 0.000352258 -0.001016578 -0.000279515 -0.000578604 -0.000050535 0.001079998 0.001112562 -0.000836927 0.001011636 0.000071476 -0.001674008 0.001450991 0.001507233 0.001311990 0.001388721 -0.000680745 -0.001868564 -0.000175665 -0.001920508 0.017122262 0.004791470 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05916371481 -1646.05916516295 -0.000001448141 -1646.05916516869 -0.000000005738 -1646.05916517949 -0.000000010806 -1646.05916518078 -0.000000001288 -1646.05916518101 -0.000000000229 -1646.05916518102 -0.000000000012 -1646.05916518097 0.000000000054 -1646.05916518077 0.000000000193 -1646.05916518 9 1.640797268152e+03 -7.131769352571e+03 2.217086401582e+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) PT98707.200S Sun Nov 21 23:29:46 2021 1.14968404e+00 4.36562901e-02 3.78805169e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0591652 3.103E-9 4.024E-6 1.2304855,2.2074298,-3.4379154,-3.3675634,-1.5042139,11.1914105 C01 [X(C14H12Cl2N2O1)] 1.146521 -0.0321537 0.3893949 0.000000670 -0.000000496 -0.000000791 0.000004626 -0.000000119 0.000007336 0.000005831 0.000001272 0.000000487 -0.000007135 0.000000628 -0.000005658 -0.000002978 0.000002810 -0.000000177 -0.000010788 0.000003648 -0.000006204 0.000014340 -0.000007099 0.000002011 -0.000005318 -0.000003279 -0.000008599 0.000001195 -0.000001981 -0.000005379 0.000004679 0.000005313 0.000009817 -0.000000532 0.000001608 0.000003164 0.000001171 0.000005123 0.000002187 -0.000002302 -0.000001586 0.000000677 0.000004956 -0.000000381 0.000001951 0.000001846 -0.000001551 0.000002577 -0.000007386 -0.000000162 0.000007485 0.000000992 0.000000418 0.000000598 -0.000002761 -0.000003288 -0.000000211 -0.000004189 0.000008927 -0.000006438 0.000002437 -0.000002541 -0.000001379 0.000001216 -0.000000218 -0.000002770 -0.000001647 -0.000001338 0.000001867 0.000001071 -0.000001627 -0.000000944 -0.000003270 -0.000002293 -0.000000146 0.000003107 -0.000000234 0.000004861 -0.000003489 -0.000001410 0.000005769 0.000001199 0.000000424 -0.000001166 -0.000001455 -0.000000090 -0.000000349 0.000003500 0.000000073 -0.000001701 0.000001049 0.000000533 -0.000006891 -0.000000633 -0.000001086 -0.000001985 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-DEPAZ15 PAULAPLA Optimization pyrifenox_E CONF25 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_E CONF25 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_E/water/CONF25/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 1.761 1.7616 1.4038 1.4355 1.2805 1.3382 1.3433 1.518 1.5087 1.0939 1.0947 1.4895 1.3981 1.3983 1.3938 1.3987 1.3901 1.391 1.0829 1.3928 1.0839 1.0859 1.3901 1.0812 1.3901 1.082 1.3899 1.0833 1.0849 1.0931 1.09 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.7251 112.0447 117.202 114.8885 108.4202 106.804 110.5497 109.7813 105.9605 123.756 115.3295 120.8829 122.0446 120.1328 117.7748 122.2375 120.4282 117.3335 119.839 117.9751 122.1665 121.5344 118.8776 119.5788 119.2253 120.1675 120.6067 124.3209 116.2754 119.4033 118.042 120.7593 121.1977 118.6183 120.6278 120.7517 118.6751 119.4669 121.8578 118.7135 121.0992 120.187 123.1989 116.4261 120.3744 110.7273 105.3335 110.7498 109.8738 110.1663 109.8874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -179.0669 -61.2798 179.9922 61.2364 0.7198 178.6894 0.1972 179.9485 0.5114 -179.7519 169.4736 -8.388 -66.3068 115.8316 47.4798 -130.3818 112.1243 -67.5353 -10.9635 169.3769 -127.5086 52.8318 111.5578 -71.0119 -70.4091 107.0212 -4.7392 176.8924 177.7726 -0.5958 -177.0112 1.8778 0.5271 179.416 -179.0809 0.668 0.5887 -179.6624 178.9326 -0.8115 -0.7433 179.5127 -178.3824 1.2702 0.015 179.6676 0.1155 179.5901 -178.7658 0.7088 0.0447 179.8545 -179.7031 0.1067 -179.516 0.6677 0.833 -178.9833 179.4518 -0.7333 -0.0221 179.7927 -0.6324 179.6409 179.5561 -0.1707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.00393 0.00442 0.01047 0.01470 0.01529 0.01585 0.01695 0.01722 0.01756 0.01961 0.02066 0.02243 0.02444 0.02463 0.02567 0.02753 0.02795 0.02975 0.03006 0.03509 0.03645 0.03845 0.04753 0.05831 0.07253 0.08299 0.08349 0.08589 0.10817 0.11265 0.11690 0.11918 0.12200 0.12238 0.12791 0.13033 0.13376 0.15300 0.15379 0.17500 0.17605 0.17794 0.18538 0.18582 0.18712 0.19087 0.19534 0.19887 0.20845 0.21829 0.22777 0.22875 0.24951 0.25293 0.25882 0.27902 0.29251 0.29936 0.31446 0.32906 0.33203 0.33473 0.33671 0.34131 0.34681 0.35104 0.35381 0.35740 0.35969 0.36113 0.36311 0.36533 0.36958 0.39483 0.41647 0.41763 0.43153 0.44258 0.46297 0.46740 0.47218 0.48914 0.48991 0.50588 0.53582 0.88147 Angle between quadratic step and forces= 73.86 degrees. 1 2 0.00030589 0.00000008 0.00000007 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 3.32772 3.32898 2.65270 2.71262 2.41983 2.52874 2.53843 2.86853 2.85099 2.06713 2.06875 2.81479 2.64196 2.64231 2.63382 2.64311 2.62685 2.62857 2.04636 2.63208 2.04828 2.05209 2.62695 2.04317 2.62687 2.04471 2.62660 2.04717 2.05017 2.06572 2.05989 2.06580 1.91506 1.95555 2.04556 2.00518 1.89229 1.86408 1.92946 1.91604 1.84936 2.15995 2.01288 2.10981 2.13008 2.09671 2.05556 2.13345 2.10187 2.04786 2.09159 2.05905 2.13221 2.12118 2.07481 2.08704 2.08087 2.09732 2.10498 2.16981 2.02939 2.08398 2.06022 2.10765 2.11530 2.07028 2.10535 2.10752 2.07127 2.08509 2.12682 2.07194 2.11358 2.09766 2.15023 2.03202 2.10093 1.93256 1.83842 1.93295 1.91766 1.92276 1.91790 -3.12531 -1.06953 3.14146 1.06878 0.01256 3.11872 0.00344 3.14069 0.00893 -3.13726 2.95787 -0.14640 -1.15727 2.02164 0.82868 -2.27559 1.95694 -1.17871 -0.19135 2.95618 -2.22544 0.92209 1.94705 -1.23939 -1.22887 1.86787 -0.08272 3.08736 3.10272 -0.01040 -3.08943 0.03277 0.00920 3.13140 -3.12555 0.01166 0.01028 -3.13570 3.12296 -0.01416 -0.01297 3.13309 -3.11336 0.02217 0.00026 3.13579 0.00202 3.13444 -3.12005 0.01237 0.00078 3.13905 -3.13641 0.00186 -3.13315 0.01165 0.01454 -3.12385 3.13202 -0.01280 -0.00039 3.13797 -0.01104 3.13532 3.13384 -0.00298 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00017 -0.00006 -0.00007 0.00016 0.00015 0.00007 0.00006 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00005 0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00004 -0.00000 0.00007 -0.00005 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00003 -0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00029 -0.00067 -0.00067 -0.00067 -0.00005 0.00001 -0.00002 -0.00001 -0.00003 -0.00005 -0.00012 -0.00019 -0.00009 -0.00015 -0.00015 -0.00022 0.00026 0.00017 0.00026 0.00017 0.00031 0.00021 0.00013 0.00015 0.00019 0.00021 -0.00002 0.00002 -0.00004 -0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00016 -0.00017 -0.00006 -0.00007 0.00016 0.00015 0.00007 0.00006 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00005 0.00002 0.00004 3.32771 3.32896 2.65273 2.71259 2.41983 2.52874 2.53842 2.86852 2.85098 2.06714 2.06876 2.81479 2.64198 2.64230 2.63383 2.64311 2.62685 2.62858 2.04636 2.63208 2.04828 2.05210 2.62695 2.04317 2.62687 2.04471 2.62660 2.04717 2.05017 2.06573 2.05989 2.06580 1.91507 1.95551 2.04556 2.00526 1.89224 1.86409 1.92947 1.91603 1.84932 2.15994 2.01291 2.10979 2.13004 2.09674 2.05557 2.13344 2.10187 2.04786 2.09162 2.05904 2.13219 2.12117 2.07480 2.08705 2.08087 2.09731 2.10500 2.16981 2.02939 2.08398 2.06024 2.10764 2.11529 2.07028 2.10536 2.10750 2.07127 2.08510 2.12681 2.07194 2.11359 2.09766 2.15023 2.03201 2.10093 1.93257 1.83842 1.93297 1.91765 1.92275 1.91788 -3.12560 -1.07021 3.14079 1.06811 0.01251 3.11873 0.00342 3.14068 0.00890 -3.13731 2.95775 -0.14658 -1.15736 2.02149 0.82853 -2.27581 1.95720 -1.17855 -0.19109 2.95635 -2.22513 0.92230 1.94718 -1.23924 -1.22868 1.86808 -0.08274 3.08737 3.10268 -0.01040 -3.08945 0.03278 0.00920 3.13142 -3.12571 0.01149 0.01021 -3.13577 3.12312 -0.01402 -0.01290 3.13314 -3.11332 0.02219 0.00026 3.13577 0.00203 3.13446 -3.12007 0.01237 0.00080 3.13908 -3.13638 0.00190 -3.13314 0.01166 0.01456 -3.12382 3.13201 -0.01281 -0.00041 3.13795 -0.01100 3.13538 3.13386 -0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001317 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.117486e-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 1.761 1.7616 1.4038 1.4355 1.2805 1.3382 1.3433 1.518 1.5087 1.0939 1.0947 1.4895 1.3981 1.3983 1.3938 1.3987 1.3901 1.391 1.0829 1.3928 1.0839 1.0859 1.3901 1.0812 1.3901 1.082 1.3899 1.0833 1.0849 1.0931 1.09 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.7251 112.0447 117.202 114.8885 108.4202 106.804 110.5497 109.7813 105.9605 123.756 115.3295 120.8829 122.0446 120.1328 117.7748 122.2375 120.4282 117.3335 119.839 117.9751 122.1665 121.5344 118.8776 119.5788 119.2253 120.1675 120.6067 124.3209 116.2754 119.4033 118.042 120.7593 121.1977 118.6183 120.6278 120.7517 118.6751 119.4669 121.8578 118.7135 121.0992 120.187 123.1989 116.4261 120.3744 110.7273 105.3335 110.7498 109.8738 110.1663 109.8874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -179.0669 -61.2798 179.9922 61.2364 0.7198 178.6894 0.1972 179.9485 0.5114 -179.7519 169.4736 -8.388 -66.3068 115.8316 47.4798 -130.3818 112.1243 -67.5353 -10.9635 169.3769 -127.5086 52.8318 111.5578 -71.0119 -70.4091 107.0212 -4.7392 176.8924 177.7726 -0.5958 -177.0112 1.8778 0.5271 179.416 -179.0809 0.668 0.5887 -179.6624 178.9326 -0.8115 -0.7433 179.5127 -178.3824 1.2702 0.015 179.6676 0.1155 179.5901 -178.7658 0.7088 0.0447 179.8545 -179.7031 0.1067 -179.516 0.6677 0.833 -178.9833 179.4518 -0.7333 -0.0221 179.7927 -0.6324 179.6409 179.5561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1627.8539629061 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 -0.0348562198 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.412566 0.000000 4.688395 8.082999 0.000000 3.835357 6.719028 1.403750 0.000000 5.267677 6.051529 6.199091 5.632263 0.000000 3.448179 6.903492 2.651194 2.470646 3.781386 0.000000 3.078138 6.037917 2.227012 1.280520 4.441182 1.517961 0.000000 2.739616 4.549817 3.603377 2.343167 4.193145 2.616102 1.489521 0.000000 3.578997 6.422163 4.139046 3.751850 2.420226 1.508679 2.551064 2.925243 0.000000 1.760956 4.004022 4.587351 3.387556 4.502498 3.336019 2.526473 1.398065 3.325987 0.000000 4.025043 4.016465 4.341762 3.065108 4.290653 3.592535 2.502969 1.398251 3.723137 2.394076 0.000000 3.443591 6.728354 5.135086 4.785275 2.796334 2.542045 3.586987 3.790697 1.393758 3.687687 4.734853 0.000000 4.560256 6.078924 4.865728 4.353509 1.338150 2.523849 3.199618 3.225387 1.398675 3.809883 3.486673 2.385177 0.000000 2.707355 2.717700 5.892744 4.612578 4.880013 4.612067 3.810686 2.440523 4.327018 1.390070 2.790378 4.546501 4.510815 0.000000 4.538048 2.728526 5.698406 4.374210 4.679991 4.801174 3.791111 2.434005 4.641340 2.777741 1.390981 5.440695 4.234536 2.429944 0.000000 3.996682 1.761622 6.335326 4.985980 4.939812 5.193236 4.276640 2.788236 4.870706 2.383615 2.391527 5.335107 4.669874 1.390124 1.390078 0.000000 4.336560 6.693368 6.444697 6.001188 2.404356 3.807113 4.748683 4.654848 2.403787 4.401784 5.367545 1.392837 2.716195 4.906963 5.799489 5.569583 0.000000 5.143064 6.345437 6.851067 6.312264 1.343277 4.248287 5.052154 4.782836 2.741100 4.731846 5.136971 2.394179 2.288760 5.038420 5.424315 5.357657 1.389935 0.000000 5.753601 8.926866 1.435455 2.321898 7.555326 4.085018 3.471757 4.663480 5.565436 5.642296 5.226343 6.560555 6.220475 6.872620 6.528063 7.231991 7.874528 8.261956 0.000000 3.275545 7.545261 2.708108 2.820267 4.565337 1.093880 2.133106 3.282471 2.152039 3.709653 4.453857 2.648987 3.420120 5.049696 5.625186 5.846338 4.033847 4.776498 4.080676 0.000000 4.522087 7.657975 2.451865 2.684328 4.068009 1.094738 2.112697 3.350091 2.143005 4.296191 4.053503 3.287574 2.776668 5.536241 5.345240 5.949247 4.450950 4.719404 3.811337 1.747454 0.000000 4.881124 4.871649 4.109659 2.998818 4.514580 3.714679 2.690782 2.142485 4.010298 3.375493 1.082889 5.213976 3.615887 3.873196 2.143486 3.374722 5.891261 5.552403 4.880256 4.666806 3.878720 0.000000 3.147974 7.268567 5.091259 4.868563 3.880236 2.764122 3.798366 4.164212 2.153078 3.901914 5.309530 1.083903 3.377953 4.864377 6.066398 5.852304 2.156883 3.384624 6.467597 2.423606 3.577940 5.834752 0.000000 5.090548 6.158825 4.573926 4.059788 2.063111 2.719194 3.100127 3.186460 2.151020 4.102582 3.115131 3.374112 1.085921 4.803471 3.976945 4.721634 3.801847 3.259019 5.815335 3.766634 2.671936 2.937016 4.285062 0.000000 2.839097 2.863615 6.709558 5.479695 5.493243 5.357719 4.678898 3.418285 4.982840 2.153739 3.871538 4.921826 5.268970 1.081199 3.411168 2.158361 5.148082 5.410384 7.685504 5.645899 6.352569 4.954375 5.111214 5.699848 0.000000 5.619982 2.874066 6.413208 5.129937 5.167414 5.646480 4.655666 3.413807 5.459048 3.859750 2.153860 6.324893 4.841081 3.408989 1.082013 2.154345 6.583951 6.026682 7.143561 6.541913 6.058367 2.476808 7.026907 4.427209 4.304143 0.000000 4.735686 7.210217 7.292240 6.875698 3.372692 4.698679 5.642029 5.518915 3.395386 5.061683 6.298129 2.161553 3.798806 5.458912 6.635995 6.232549 1.083316 2.149358 8.713122 4.745434 5.382801 6.894936 2.504261 4.884101 5.499311 7.440731 0.000000 6.006363 6.622389 7.926640 7.356251 2.068467 5.332191 6.094582 5.710342 3.825689 5.567293 5.943774 3.384518 3.258194 5.667294 6.041286 5.889653 2.152654 1.084904 9.332063 5.849386 5.777740 6.372126 4.293494 4.124678 5.930477 6.541509 2.483235 0.000000 5.566282 8.892598 2.089539 2.600978 8.127241 4.582193 3.794806 4.822491 6.050848 5.605888 5.481651 6.921216 6.812511 6.792947 6.686890 7.245985 8.255542 8.742194 1.093132 4.439746 4.535413 5.296958 6.715706 6.496594 7.515240 7.355757 9.028059 9.812210 0.000000 6.474015 9.928492 2.018978 3.233925 8.060779 4.531790 4.238722 5.556911 6.021655 6.518591 6.166447 6.962954 6.725599 7.801949 7.504044 8.210615 8.297329 8.734742 1.090047 4.392492 4.094008 5.777643 6.806087 6.345306 8.592833 8.118720 9.106030 9.809920 1.786976 0.000000 6.330189 8.835900 2.089849 2.600985 7.700427 4.560743 3.785801 4.803285 5.954528 5.926567 5.071330 7.085951 6.386211 7.047070 6.331227 7.197942 8.327923 8.548862 1.093177 4.784968 4.193337 4.546329 7.136045 5.812240 7.940723 6.799601 9.236790 9.590513 1.792737 1.787162 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493119 0.2508068 0.1900254 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.10D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.46D-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 -1646.05916518098 -1646.05916518 1 1.640797268173e+03 -7.131769352452e+03 2.217086401442e+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= 830000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.64D+02 5.20D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 4.20D+01 8.53D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.49D-01 4.44D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.69D-03 3.91D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 6.16D-06 2.68D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.30D-08 1.16D-05. 48 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.88D-11 4.02D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.74D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 605 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.929 -28.917 250.308 12.234 33.532 289.656 364.183 -28.444 259.401 16.084 39.112 326.724 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54121.300S Mon Nov 22 00:09:03 2021 1.14968343e+00 4.36567025e-02 3.78805261e-01 3.49928878e+02 -2.89171770e+01 2.50307909e+02 1.22336395e+01 3.35323864e+01 2.89655892e+02 -10.5160 -5.6375 -0.0014 -0.0002 0.0011 5.1649 23.1271 27.9331 35.4861 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 23.0494 27.8621 35.3755 71.5922 85.4578 92.0873 104.3982 131.1908 169.0131 173.0859 184.5820 202.2331 268.2488 294.7562 303.6423 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AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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_E/water/CONF25/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_E CONF25 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 1627.8539629061 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 -0.0348562198 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.412566 0.000000 4.688395 8.082999 0.000000 3.835357 6.719028 1.403750 0.000000 5.267677 6.051529 6.199091 5.632263 0.000000 3.448179 6.903492 2.651194 2.470646 3.781386 0.000000 3.078138 6.037917 2.227012 1.280520 4.441182 1.517961 0.000000 2.739616 4.549817 3.603377 2.343167 4.193145 2.616102 1.489521 0.000000 3.578997 6.422163 4.139046 3.751850 2.420226 1.508679 2.551064 2.925243 0.000000 1.760956 4.004022 4.587351 3.387556 4.502498 3.336019 2.526473 1.398065 3.325987 0.000000 4.025043 4.016465 4.341762 3.065108 4.290653 3.592535 2.502969 1.398251 3.723137 2.394076 0.000000 3.443591 6.728354 5.135086 4.785275 2.796334 2.542045 3.586987 3.790697 1.393758 3.687687 4.734853 0.000000 4.560256 6.078924 4.865728 4.353509 1.338150 2.523849 3.199618 3.225387 1.398675 3.809883 3.486673 2.385177 0.000000 2.707355 2.717700 5.892744 4.612578 4.880013 4.612067 3.810686 2.440523 4.327018 1.390070 2.790378 4.546501 4.510815 0.000000 4.538048 2.728526 5.698406 4.374210 4.679991 4.801174 3.791111 2.434005 4.641340 2.777741 1.390981 5.440695 4.234536 2.429944 0.000000 3.996682 1.761622 6.335326 4.985980 4.939812 5.193236 4.276640 2.788236 4.870706 2.383615 2.391527 5.335107 4.669874 1.390124 1.390078 0.000000 4.336560 6.693368 6.444697 6.001188 2.404356 3.807113 4.748683 4.654848 2.403787 4.401784 5.367545 1.392837 2.716195 4.906963 5.799489 5.569583 0.000000 5.143064 6.345437 6.851067 6.312264 1.343277 4.248287 5.052154 4.782836 2.741100 4.731846 5.136971 2.394179 2.288760 5.038420 5.424315 5.357657 1.389935 0.000000 5.753601 8.926866 1.435455 2.321898 7.555326 4.085018 3.471757 4.663480 5.565436 5.642296 5.226343 6.560555 6.220475 6.872620 6.528063 7.231991 7.874528 8.261956 0.000000 3.275545 7.545261 2.708108 2.820267 4.565337 1.093880 2.133106 3.282471 2.152039 3.709653 4.453857 2.648987 3.420120 5.049696 5.625186 5.846338 4.033847 4.776498 4.080676 0.000000 4.522087 7.657975 2.451865 2.684328 4.068009 1.094738 2.112697 3.350091 2.143005 4.296191 4.053503 3.287574 2.776668 5.536241 5.345240 5.949247 4.450950 4.719404 3.811337 1.747454 0.000000 4.881124 4.871649 4.109659 2.998818 4.514580 3.714679 2.690782 2.142485 4.010298 3.375493 1.082889 5.213976 3.615887 3.873196 2.143486 3.374722 5.891261 5.552403 4.880256 4.666806 3.878720 0.000000 3.147974 7.268567 5.091259 4.868563 3.880236 2.764122 3.798366 4.164212 2.153078 3.901914 5.309530 1.083903 3.377953 4.864377 6.066398 5.852304 2.156883 3.384624 6.467597 2.423606 3.577940 5.834752 0.000000 5.090548 6.158825 4.573926 4.059788 2.063111 2.719194 3.100127 3.186460 2.151020 4.102582 3.115131 3.374112 1.085921 4.803471 3.976945 4.721634 3.801847 3.259019 5.815335 3.766634 2.671936 2.937016 4.285062 0.000000 2.839097 2.863615 6.709558 5.479695 5.493243 5.357719 4.678898 3.418285 4.982840 2.153739 3.871538 4.921826 5.268970 1.081199 3.411168 2.158361 5.148082 5.410384 7.685504 5.645899 6.352569 4.954375 5.111214 5.699848 0.000000 5.619982 2.874066 6.413208 5.129937 5.167414 5.646480 4.655666 3.413807 5.459048 3.859750 2.153860 6.324893 4.841081 3.408989 1.082013 2.154345 6.583951 6.026682 7.143561 6.541913 6.058367 2.476808 7.026907 4.427209 4.304143 0.000000 4.735686 7.210217 7.292240 6.875698 3.372692 4.698679 5.642029 5.518915 3.395386 5.061683 6.298129 2.161553 3.798806 5.458912 6.635995 6.232549 1.083316 2.149358 8.713122 4.745434 5.382801 6.894936 2.504261 4.884101 5.499311 7.440731 0.000000 6.006363 6.622389 7.926640 7.356251 2.068467 5.332191 6.094582 5.710342 3.825689 5.567293 5.943774 3.384518 3.258194 5.667294 6.041286 5.889653 2.152654 1.084904 9.332063 5.849386 5.777740 6.372126 4.293494 4.124678 5.930477 6.541509 2.483235 0.000000 5.566282 8.892598 2.089539 2.600978 8.127241 4.582193 3.794806 4.822491 6.050848 5.605888 5.481651 6.921216 6.812511 6.792947 6.686890 7.245985 8.255542 8.742194 1.093132 4.439746 4.535413 5.296958 6.715706 6.496594 7.515240 7.355757 9.028059 9.812210 0.000000 6.474015 9.928492 2.018978 3.233925 8.060779 4.531790 4.238722 5.556911 6.021655 6.518591 6.166447 6.962954 6.725599 7.801949 7.504044 8.210615 8.297329 8.734742 1.090047 4.392492 4.094008 5.777643 6.806087 6.345306 8.592833 8.118720 9.106030 9.809920 1.786976 0.000000 6.330189 8.835900 2.089849 2.600985 7.700427 4.560743 3.785801 4.803285 5.954528 5.926567 5.071330 7.085951 6.386211 7.047070 6.331227 7.197942 8.327923 8.548862 1.093177 4.784968 4.193337 4.546329 7.136045 5.812240 7.940723 6.799601 9.236790 9.590513 1.792737 1.787162 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493119 0.2508068 0.1900254 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.10D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.46D-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 -1646.05916518087 -1646.05916518 1 1.640797267921e+03 -7.131769352546e+03 2.217086401787e+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. PT988.800S Mon Nov 22 00:09:50 2021 GINC-DEPAZ15 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0591652 RMSD=6.813e-09 Dipole=1.1465214,-0.0321541,0.3893949 Quadrupole=1.2304869,2.2074277,-3.4379146,-3.3675627,-1.5042141,11.1914114 PG=C01 [X(C14H12Cl2N2O1)] 0 0.1804262635 0.0621585836 2.5132910373 0 -4.4176692822 -1.1510620052 -0.0715666315 0 3.643377263 -1.7463321968 -0.0786922146 0 2.2545668458 -1.9406787645 -0.0158491376 0 -0.1932077179 2.7192684737 -2.0197636826 0 2.2785476072 0.524134393 -0.1838192926 0 1.6119062824 -0.8339920686 -0.0601720234 0 0.1278174939 -0.9572174945 -0.0290698263 0 1.3383845784 1.6694488528 -0.4674756282 0 -0.6291744599 -0.5303532075 1.066072221 0 -0.5578457802 -1.4638079717 -1.1373734095 0 1.0903192621 2.6759134025 0.4642179172 0 0.6713085738 1.7511754877 -1.6941058189 0 -2.018125747 -0.585748124 1.0723332639 0 -1.9467827568 -1.5344707578 -1.1636147239 0 -2.6573370895 -1.0853772147 -0.0564816662 0 0.1954513393 3.6939373288 0.1435421948 0 -0.423842622 3.6712831339 -1.1005966436 0 4.3121671057 -3.0160840528 -0.0473846513 0 2.8495675673 0.7133527891 0.7298033275 0 3.0163466325 0.4424608536 -0.988451319 0 0.0103899354 -1.7906716607 -1.9993001543 0 1.5868585122 2.6607971169 1.4275796848 0 0.8458680093 0.989068034 -2.447727674 0 -2.5808645471 -0.2543559638 1.9340151355 0 -2.4626624866 -1.923102071 -2.0317084385 0 -0.0215779992 4.4898921845 0.8456309283 0 -1.1298783553 4.4475549397 -1.376155322 0 4.0929742039 -3.5459586226 0.883273739 0 5.3757379003 -2.7830415796 -0.0994562688 0 4.0229480245 -3.6274372355 -0.90624137 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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_E/water/CONF25/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_E CONF25 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 1627.8539629061 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 -0.0348562198 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.412566 0.000000 4.688395 8.082999 0.000000 3.835357 6.719028 1.403750 0.000000 5.267677 6.051529 6.199091 5.632263 0.000000 3.448179 6.903492 2.651194 2.470646 3.781386 0.000000 3.078138 6.037917 2.227012 1.280520 4.441182 1.517961 0.000000 2.739616 4.549817 3.603377 2.343167 4.193145 2.616102 1.489521 0.000000 3.578997 6.422163 4.139046 3.751850 2.420226 1.508679 2.551064 2.925243 0.000000 1.760956 4.004022 4.587351 3.387556 4.502498 3.336019 2.526473 1.398065 3.325987 0.000000 4.025043 4.016465 4.341762 3.065108 4.290653 3.592535 2.502969 1.398251 3.723137 2.394076 0.000000 3.443591 6.728354 5.135086 4.785275 2.796334 2.542045 3.586987 3.790697 1.393758 3.687687 4.734853 0.000000 4.560256 6.078924 4.865728 4.353509 1.338150 2.523849 3.199618 3.225387 1.398675 3.809883 3.486673 2.385177 0.000000 2.707355 2.717700 5.892744 4.612578 4.880013 4.612067 3.810686 2.440523 4.327018 1.390070 2.790378 4.546501 4.510815 0.000000 4.538048 2.728526 5.698406 4.374210 4.679991 4.801174 3.791111 2.434005 4.641340 2.777741 1.390981 5.440695 4.234536 2.429944 0.000000 3.996682 1.761622 6.335326 4.985980 4.939812 5.193236 4.276640 2.788236 4.870706 2.383615 2.391527 5.335107 4.669874 1.390124 1.390078 0.000000 4.336560 6.693368 6.444697 6.001188 2.404356 3.807113 4.748683 4.654848 2.403787 4.401784 5.367545 1.392837 2.716195 4.906963 5.799489 5.569583 0.000000 5.143064 6.345437 6.851067 6.312264 1.343277 4.248287 5.052154 4.782836 2.741100 4.731846 5.136971 2.394179 2.288760 5.038420 5.424315 5.357657 1.389935 0.000000 5.753601 8.926866 1.435455 2.321898 7.555326 4.085018 3.471757 4.663480 5.565436 5.642296 5.226343 6.560555 6.220475 6.872620 6.528063 7.231991 7.874528 8.261956 0.000000 3.275545 7.545261 2.708108 2.820267 4.565337 1.093880 2.133106 3.282471 2.152039 3.709653 4.453857 2.648987 3.420120 5.049696 5.625186 5.846338 4.033847 4.776498 4.080676 0.000000 4.522087 7.657975 2.451865 2.684328 4.068009 1.094738 2.112697 3.350091 2.143005 4.296191 4.053503 3.287574 2.776668 5.536241 5.345240 5.949247 4.450950 4.719404 3.811337 1.747454 0.000000 4.881124 4.871649 4.109659 2.998818 4.514580 3.714679 2.690782 2.142485 4.010298 3.375493 1.082889 5.213976 3.615887 3.873196 2.143486 3.374722 5.891261 5.552403 4.880256 4.666806 3.878720 0.000000 3.147974 7.268567 5.091259 4.868563 3.880236 2.764122 3.798366 4.164212 2.153078 3.901914 5.309530 1.083903 3.377953 4.864377 6.066398 5.852304 2.156883 3.384624 6.467597 2.423606 3.577940 5.834752 0.000000 5.090548 6.158825 4.573926 4.059788 2.063111 2.719194 3.100127 3.186460 2.151020 4.102582 3.115131 3.374112 1.085921 4.803471 3.976945 4.721634 3.801847 3.259019 5.815335 3.766634 2.671936 2.937016 4.285062 0.000000 2.839097 2.863615 6.709558 5.479695 5.493243 5.357719 4.678898 3.418285 4.982840 2.153739 3.871538 4.921826 5.268970 1.081199 3.411168 2.158361 5.148082 5.410384 7.685504 5.645899 6.352569 4.954375 5.111214 5.699848 0.000000 5.619982 2.874066 6.413208 5.129937 5.167414 5.646480 4.655666 3.413807 5.459048 3.859750 2.153860 6.324893 4.841081 3.408989 1.082013 2.154345 6.583951 6.026682 7.143561 6.541913 6.058367 2.476808 7.026907 4.427209 4.304143 0.000000 4.735686 7.210217 7.292240 6.875698 3.372692 4.698679 5.642029 5.518915 3.395386 5.061683 6.298129 2.161553 3.798806 5.458912 6.635995 6.232549 1.083316 2.149358 8.713122 4.745434 5.382801 6.894936 2.504261 4.884101 5.499311 7.440731 0.000000 6.006363 6.622389 7.926640 7.356251 2.068467 5.332191 6.094582 5.710342 3.825689 5.567293 5.943774 3.384518 3.258194 5.667294 6.041286 5.889653 2.152654 1.084904 9.332063 5.849386 5.777740 6.372126 4.293494 4.124678 5.930477 6.541509 2.483235 0.000000 5.566282 8.892598 2.089539 2.600978 8.127241 4.582193 3.794806 4.822491 6.050848 5.605888 5.481651 6.921216 6.812511 6.792947 6.686890 7.245985 8.255542 8.742194 1.093132 4.439746 4.535413 5.296958 6.715706 6.496594 7.515240 7.355757 9.028059 9.812210 0.000000 6.474015 9.928492 2.018978 3.233925 8.060779 4.531790 4.238722 5.556911 6.021655 6.518591 6.166447 6.962954 6.725599 7.801949 7.504044 8.210615 8.297329 8.734742 1.090047 4.392492 4.094008 5.777643 6.806087 6.345306 8.592833 8.118720 9.106030 9.809920 1.786976 0.000000 6.330189 8.835900 2.089849 2.600985 7.700427 4.560743 3.785801 4.803285 5.954528 5.926567 5.071330 7.085951 6.386211 7.047070 6.331227 7.197942 8.327923 8.548862 1.093177 4.784968 4.193337 4.546329 7.136045 5.812240 7.940723 6.799601 9.236790 9.590513 1.792737 1.787162 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493119 0.2508068 0.1900254 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.10D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.46D-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 -1646.05916518087 -1646.05916518 1 1.640797267922e+03 -7.131769352546e+03 2.217086401787e+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 4.8663 254.78 0.0074 0.000 72 77 0.16441 73 77 0.13408 74 77 -0.18175 74 78 0.16391 75 77 0.22740 76 77 0.38433 76 78 0.40532 -1645.88033163 2 Singlet-A 4.9640 249.76 0.0107 0.000 73 77 0.38827 73 79 0.40586 74 77 0.24017 74 79 0.19767 75 77 0.20220 3 Singlet-A 5.0141 247.27 0.0441 0.000 72 77 -0.18345 73 77 -0.16581 75 77 0.38947 76 77 0.34419 76 78 -0.34022 4 Singlet-A 5.0532 245.36 0.1495 0.000 73 77 -0.11983 73 79 -0.10583 75 77 0.46945 76 77 -0.43531 76 78 0.13984 5 Singlet-A 5.2451 236.38 0.0015 0.000 73 78 0.31916 73 79 -0.16259 73 80 0.37464 74 78 0.25555 74 80 0.18898 75 78 0.30743 6 Singlet-A 5.2937 234.21 0.0053 0.000 73 78 -0.14318 73 80 -0.14451 74 78 -0.11987 75 78 0.56263 75 79 0.21830 76 78 0.10509 76 79 0.17006 7 Singlet-A 5.2977 234.04 0.0411 0.000 72 77 0.17525 72 78 -0.10591 74 77 0.37598 74 78 -0.13361 75 78 -0.11649 76 78 0.18895 76 79 0.44515 8 Singlet-A 5.3704 230.87 0.0360 0.000 71 80 0.14454 72 77 -0.11633 73 78 0.17518 74 77 -0.30624 74 78 -0.11980 75 78 -0.22945 75 79 0.39898 76 79 0.19475 76 81 -0.10816 9 Singlet-A 5.4145 228.98 0.0371 0.000 72 77 0.34403 72 78 0.13588 73 78 -0.14572 74 77 0.12555 74 78 0.33282 75 79 0.29373 76 78 -0.23347 10 Singlet-A 5.4339 228.17 0.0131 0.000 72 78 0.19269 73 77 0.14897 74 77 -0.23565 74 78 0.13727 75 79 -0.31857 76 78 -0.18626 76 79 0.42889 PT22624S Mon Nov 22 00:26:18 2021 GINC-DEPAZ15 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0591652 RMSD=4.217e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 0.1804262635 0.0621585836 2.5132910373 0 -4.4176692822 -1.1510620052 -0.0715666315 0 3.643377263 -1.7463321968 -0.0786922146 0 2.2545668458 -1.9406787645 -0.0158491376 0 -0.1932077179 2.7192684737 -2.0197636826 0 2.2785476072 0.524134393 -0.1838192926 0 1.6119062824 -0.8339920686 -0.0601720234 0 0.1278174939 -0.9572174945 -0.0290698263 0 1.3383845784 1.6694488528 -0.4674756282 0 -0.6291744599 -0.5303532075 1.066072221 0 -0.5578457802 -1.4638079717 -1.1373734095 0 1.0903192621 2.6759134025 0.4642179172 0 0.6713085738 1.7511754877 -1.6941058189 0 -2.018125747 -0.585748124 1.0723332639 0 -1.9467827568 -1.5344707578 -1.1636147239 0 -2.6573370895 -1.0853772147 -0.0564816662 0 0.1954513393 3.6939373288 0.1435421948 0 -0.423842622 3.6712831339 -1.1005966436 0 4.3121671057 -3.0160840528 -0.0473846513 0 2.8495675673 0.7133527891 0.7298033275 0 3.0163466325 0.4424608536 -0.988451319 0 0.0103899354 -1.7906716607 -1.9993001543 0 1.5868585122 2.6607971169 1.4275796848 0 0.8458680093 0.989068034 -2.447727674 0 -2.5808645471 -0.2543559638 1.9340151355 0 -2.4626624866 -1.923102071 -2.0317084385 0 -0.0215779992 4.4898921845 0.8456309283 0 -1.1298783553 4.4475549397 -1.376155322 0 4.0929742039 -3.5459586226 0.883273739 0 5.3757379003 -2.7830415796 -0.0994562688 0 4.0229480245 -3.6274372355 -0.90624137 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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_E/water/CONF25/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_E CONF25 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 1627.8539629061 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 -0.0348562198 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.412566 0.000000 4.688395 8.082999 0.000000 3.835357 6.719028 1.403750 0.000000 5.267677 6.051529 6.199091 5.632263 0.000000 3.448179 6.903492 2.651194 2.470646 3.781386 0.000000 3.078138 6.037917 2.227012 1.280520 4.441182 1.517961 0.000000 2.739616 4.549817 3.603377 2.343167 4.193145 2.616102 1.489521 0.000000 3.578997 6.422163 4.139046 3.751850 2.420226 1.508679 2.551064 2.925243 0.000000 1.760956 4.004022 4.587351 3.387556 4.502498 3.336019 2.526473 1.398065 3.325987 0.000000 4.025043 4.016465 4.341762 3.065108 4.290653 3.592535 2.502969 1.398251 3.723137 2.394076 0.000000 3.443591 6.728354 5.135086 4.785275 2.796334 2.542045 3.586987 3.790697 1.393758 3.687687 4.734853 0.000000 4.560256 6.078924 4.865728 4.353509 1.338150 2.523849 3.199618 3.225387 1.398675 3.809883 3.486673 2.385177 0.000000 2.707355 2.717700 5.892744 4.612578 4.880013 4.612067 3.810686 2.440523 4.327018 1.390070 2.790378 4.546501 4.510815 0.000000 4.538048 2.728526 5.698406 4.374210 4.679991 4.801174 3.791111 2.434005 4.641340 2.777741 1.390981 5.440695 4.234536 2.429944 0.000000 3.996682 1.761622 6.335326 4.985980 4.939812 5.193236 4.276640 2.788236 4.870706 2.383615 2.391527 5.335107 4.669874 1.390124 1.390078 0.000000 4.336560 6.693368 6.444697 6.001188 2.404356 3.807113 4.748683 4.654848 2.403787 4.401784 5.367545 1.392837 2.716195 4.906963 5.799489 5.569583 0.000000 5.143064 6.345437 6.851067 6.312264 1.343277 4.248287 5.052154 4.782836 2.741100 4.731846 5.136971 2.394179 2.288760 5.038420 5.424315 5.357657 1.389935 0.000000 5.753601 8.926866 1.435455 2.321898 7.555326 4.085018 3.471757 4.663480 5.565436 5.642296 5.226343 6.560555 6.220475 6.872620 6.528063 7.231991 7.874528 8.261956 0.000000 3.275545 7.545261 2.708108 2.820267 4.565337 1.093880 2.133106 3.282471 2.152039 3.709653 4.453857 2.648987 3.420120 5.049696 5.625186 5.846338 4.033847 4.776498 4.080676 0.000000 4.522087 7.657975 2.451865 2.684328 4.068009 1.094738 2.112697 3.350091 2.143005 4.296191 4.053503 3.287574 2.776668 5.536241 5.345240 5.949247 4.450950 4.719404 3.811337 1.747454 0.000000 4.881124 4.871649 4.109659 2.998818 4.514580 3.714679 2.690782 2.142485 4.010298 3.375493 1.082889 5.213976 3.615887 3.873196 2.143486 3.374722 5.891261 5.552403 4.880256 4.666806 3.878720 0.000000 3.147974 7.268567 5.091259 4.868563 3.880236 2.764122 3.798366 4.164212 2.153078 3.901914 5.309530 1.083903 3.377953 4.864377 6.066398 5.852304 2.156883 3.384624 6.467597 2.423606 3.577940 5.834752 0.000000 5.090548 6.158825 4.573926 4.059788 2.063111 2.719194 3.100127 3.186460 2.151020 4.102582 3.115131 3.374112 1.085921 4.803471 3.976945 4.721634 3.801847 3.259019 5.815335 3.766634 2.671936 2.937016 4.285062 0.000000 2.839097 2.863615 6.709558 5.479695 5.493243 5.357719 4.678898 3.418285 4.982840 2.153739 3.871538 4.921826 5.268970 1.081199 3.411168 2.158361 5.148082 5.410384 7.685504 5.645899 6.352569 4.954375 5.111214 5.699848 0.000000 5.619982 2.874066 6.413208 5.129937 5.167414 5.646480 4.655666 3.413807 5.459048 3.859750 2.153860 6.324893 4.841081 3.408989 1.082013 2.154345 6.583951 6.026682 7.143561 6.541913 6.058367 2.476808 7.026907 4.427209 4.304143 0.000000 4.735686 7.210217 7.292240 6.875698 3.372692 4.698679 5.642029 5.518915 3.395386 5.061683 6.298129 2.161553 3.798806 5.458912 6.635995 6.232549 1.083316 2.149358 8.713122 4.745434 5.382801 6.894936 2.504261 4.884101 5.499311 7.440731 0.000000 6.006363 6.622389 7.926640 7.356251 2.068467 5.332191 6.094582 5.710342 3.825689 5.567293 5.943774 3.384518 3.258194 5.667294 6.041286 5.889653 2.152654 1.084904 9.332063 5.849386 5.777740 6.372126 4.293494 4.124678 5.930477 6.541509 2.483235 0.000000 5.566282 8.892598 2.089539 2.600978 8.127241 4.582193 3.794806 4.822491 6.050848 5.605888 5.481651 6.921216 6.812511 6.792947 6.686890 7.245985 8.255542 8.742194 1.093132 4.439746 4.535413 5.296958 6.715706 6.496594 7.515240 7.355757 9.028059 9.812210 0.000000 6.474015 9.928492 2.018978 3.233925 8.060779 4.531790 4.238722 5.556911 6.021655 6.518591 6.166447 6.962954 6.725599 7.801949 7.504044 8.210615 8.297329 8.734742 1.090047 4.392492 4.094008 5.777643 6.806087 6.345306 8.592833 8.118720 9.106030 9.809920 1.786976 0.000000 6.330189 8.835900 2.089849 2.600985 7.700427 4.560743 3.785801 4.803285 5.954528 5.926567 5.071330 7.085951 6.386211 7.047070 6.331227 7.197942 8.327923 8.548862 1.093177 4.784968 4.193337 4.546329 7.136045 5.812240 7.940723 6.799601 9.236790 9.590513 1.792737 1.787162 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493119 0.2508068 0.1900254 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= 1.15D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 5.83D-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= 969 966 966 969 969 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06262317294 -1646.11843908688 -0.055815913937 -1646.11839670954 0.000042377336 -1646.11878371430 -0.000387004754 -1646.11881784147 -0.000034127177 -1646.11882070915 -0.000002867674 -1646.11882099380 -0.000000284649 -1646.11882102411 -0.000000030310 -1646.11882103067 -0.000000006566 -1646.11882103078 -0.000000000110 -1646.11882103104 -0.000000000261 -1646.11882103094 0.000000000103 -1646.11882103 12 1.640531984832e+03 -7.131874439543e+03 2.217397116023e+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. PT25270.700S Mon Nov 22 00:44:42 2021 GINC-DEPAZ15 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF25water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.118821 RMSD=5.863e-09 Dipole=1.1473736,-0.0151916,0.377679 Quadrupole=1.2455224,2.0527112,-3.2982335,-3.0908625,-1.5135675,10.9000504 PG=C01 [X(C14H12Cl2N2O1)] 0 0.1804262635 0.0621585836 2.5132910373 0 -4.4176692822 -1.1510620052 -0.0715666315 0 3.643377263 -1.7463321968 -0.0786922146 0 2.2545668458 -1.9406787645 -0.0158491376 0 -0.1932077179 2.7192684737 -2.0197636826 0 2.2785476072 0.524134393 -0.1838192926 0 1.6119062824 -0.8339920686 -0.0601720234 0 0.1278174939 -0.9572174945 -0.0290698263 0 1.3383845784 1.6694488528 -0.4674756282 0 -0.6291744599 -0.5303532075 1.066072221 0 -0.5578457802 -1.4638079717 -1.1373734095 0 1.0903192621 2.6759134025 0.4642179172 0 0.6713085738 1.7511754877 -1.6941058189 0 -2.018125747 -0.585748124 1.0723332639 0 -1.9467827568 -1.5344707578 -1.1636147239 0 -2.6573370895 -1.0853772147 -0.0564816662 0 0.1954513393 3.6939373288 0.1435421948 0 -0.423842622 3.6712831339 -1.1005966436 0 4.3121671057 -3.0160840528 -0.0473846513 0 2.8495675673 0.7133527891 0.7298033275 0 3.0163466325 0.4424608536 -0.988451319 0 0.0103899354 -1.7906716607 -1.9993001543 0 1.5868585122 2.6607971169 1.4275796848 0 0.8458680093 0.989068034 -2.447727674 0 -2.5808645471 -0.2543559638 1.9340151355 0 -2.4626624866 -1.923102071 -2.0317084385 0 -0.0215779992 4.4898921845 0.8456309283 0 -1.1298783553 4.4475549397 -1.376155322 0 4.0929742039 -3.5459586226 0.883273739 0 5.3757379003 -2.7830415796 -0.0994562688 0 4.0229480245 -3.6274372355 -0.90624137