Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization pyrifenox_Z CONF11 water EM64L-G16RevC.01 1-Dec-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 scf=qc 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2927817/Gau-10478.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927817/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF11/pre- chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF11/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,8=3,38=6,53=1/8 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=2,14=-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=2,8=3,38=5,53=1/8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_Z CONF11 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) 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 1.7628 1.7611 1.4066 1.4322 1.2825 1.3422 1.343 1.5126 1.5147 1.093 1.0953 1.491 1.3985 1.4012 1.3981 1.398 1.3937 1.392 1.0846 1.3928 1.0865 1.0883 1.3925 1.083 1.3938 1.0836 1.3947 1.085 1.0873 1.0954 1.0919 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.1523 112.0179 116.9085 110.5195 108.7278 108.8137 110.8026 109.7123 108.206 117.684 124.391 117.8263 122.2949 119.6704 117.9805 121.3611 120.9894 117.5575 119.7978 118.1168 122.0829 121.4169 118.8842 119.6953 119.0554 120.0305 120.9137 124.3452 116.3273 119.3275 118.0013 120.8287 121.17 118.6409 120.6721 120.6867 118.6912 119.4316 121.8772 118.5864 121.1976 120.2157 123.5443 116.3598 120.0958 111.201 105.3553 111.2306 109.6505 109.6556 109.6584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -179.9709 -61.1778 -179.9001 61.3525 178.8997 2.6005 -0.1808 179.7914 0.0246 -179.939 -115.4554 61.0918 6.3675 -177.0854 124.0146 -59.4382 78.8604 -97.5661 -41.7317 141.8418 -161.1479 22.4256 -104.1726 78.5596 79.533 -97.7348 3.3084 -177.2851 -179.3798 0.0266 177.2425 -2.0588 -0.1423 -179.4436 -177.1741 2.5993 -0.6294 179.144 177.0468 -2.9247 0.4886 -179.4829 179.539 -0.3669 0.123 -179.7828 0.1031 -179.6908 179.3988 -0.3951 0.4962 -179.6881 -179.2751 0.5406 179.828 -0.165 -0.2665 179.7405 -179.938 0.0551 -0.1441 179.8489 -0.1902 179.7721 179.9922 -0.0454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1610.7929752560 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= 1.34D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.82D-07 NBFU= 504 Berny optimization. local minimum Step number 35 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00243 0.00356 0.01118 0.01148 0.01321 0.01490 0.01583 0.01763 0.02079 0.02118 0.02135 0.02144 0.02159 0.02164 0.02178 0.02189 0.02190 0.02210 0.02225 0.02368 0.02461 0.03183 0.04425 0.05382 0.05737 0.06932 0.09973 0.10698 0.12284 0.12552 0.13889 0.15758 0.15858 0.15953 0.15985 0.16002 0.16015 0.16055 0.16207 0.17289 0.19671 0.21401 0.21834 0.22420 0.23009 0.23416 0.23741 0.24535 0.24629 0.24839 0.24923 0.26681 0.28204 0.28821 0.29340 0.29518 0.30661 0.31641 0.31872 0.33108 0.34186 0.34227 0.34336 0.34830 0.35050 0.35072 0.35217 0.35418 0.35463 0.35545 0.35615 0.37143 0.41507 0.41809 0.43515 0.43887 0.44392 0.45329 0.45990 0.46621 0.46764 0.48816 0.53778 0.55931 0.60499 0.73661 -8.61835824e-05 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 3.33013 3.32925 2.65618 2.71162 2.41660 2.53293 2.53410 2.85636 2.86086 2.06146 2.06680 2.81623 2.63556 2.64237 2.63643 2.63758 2.62885 2.62681 2.04638 2.62815 2.04958 2.05177 2.62530 2.04336 2.62812 2.04448 2.63092 2.04705 2.04986 2.06578 2.05967 2.06565 1.91423 1.96284 2.04627 1.93686 1.90308 1.89172 1.93221 1.91091 1.88796 2.05873 2.16743 2.05638 2.13113 2.09022 2.06065 2.12016 2.10903 2.05283 2.09040 2.06220 2.13055 2.11754 2.07765 2.08793 2.07837 2.09704 2.10777 2.16611 2.03084 2.08623 2.05912 2.10891 2.11516 2.07071 2.10495 2.10752 2.07146 2.08393 2.12780 2.07145 2.11541 2.09633 2.15132 2.03253 2.09934 1.93356 1.83661 1.93395 1.91709 1.92350 1.91740 3.13255 -1.06781 -3.13879 1.07282 -3.14017 0.04107 -0.00150 3.13841 0.00260 -3.13937 -2.06463 1.03989 0.06818 -3.11050 2.11964 -1.05903 1.43124 -1.65758 -0.68452 2.50984 -2.76447 0.42990 -1.76578 1.42914 1.41541 -1.67286 0.06093 -3.08964 -3.13313 -0.00051 3.08996 -0.04019 -0.00044 -3.13059 -3.09551 0.04276 -0.00505 3.13322 3.09360 -0.04625 0.00280 -3.13706 3.13510 -0.00566 0.00234 -3.13842 -0.00049 -3.13672 3.12959 -0.00664 0.00612 -3.13746 -3.13213 0.00748 3.13789 -0.00333 -0.00453 3.13743 -3.13878 0.00244 -0.00256 3.13866 -0.00500 3.13697 3.13855 -0.00266 0.00001 0.00001 0.00003 0.00015 0.00018 0.00009 0.00026 -0.00001 -0.00009 0.00015 0.00016 0.00006 0.00024 0.00010 0.00012 0.00021 0.00014 0.00016 0.00010 0.00022 0.00011 0.00015 0.00022 0.00009 0.00016 0.00009 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.33013 3.32925 2.65618 2.71162 2.41660 2.53293 2.53410 2.85636 2.86085 2.06146 2.06680 2.81623 2.63556 2.64237 2.63643 2.63758 2.62885 2.62681 2.04638 2.62815 2.04958 2.05177 2.62530 2.04336 2.62811 2.04448 2.63092 2.04705 2.04986 2.06578 2.05967 2.06565 1.91423 1.96284 2.04627 1.93686 1.90308 1.89171 1.93221 1.91091 1.88796 2.05873 2.16743 2.05638 2.13113 2.09022 2.06065 2.12016 2.10903 2.05283 2.09040 2.06220 2.13055 2.11754 2.07765 2.08793 2.07837 2.09704 2.10777 2.16611 2.03084 2.08623 2.05912 2.10891 2.11516 2.07071 2.10495 2.10752 2.07146 2.08393 2.12780 2.07145 2.11541 2.09633 2.15132 2.03253 2.09934 1.93356 1.83662 1.93395 1.91709 1.92350 1.91740 3.13255 -1.06781 -3.13879 1.07282 -3.14016 0.04107 -0.00150 3.13841 0.00260 -3.13937 -2.06463 1.03989 0.06817 -3.11050 2.11964 -1.05903 1.43124 -1.65758 -0.68452 2.50984 -2.76446 0.42990 -1.76577 1.42915 1.41542 -1.67285 0.06092 -3.08964 -3.13313 -0.00051 3.08996 -0.04019 -0.00044 -3.13059 -3.09551 0.04276 -0.00505 3.13322 3.09361 -0.04625 0.00280 -3.13706 3.13510 -0.00566 0.00234 -3.13842 -0.00049 -3.13672 3.12959 -0.00664 0.00612 -3.13746 -3.13213 0.00748 3.13789 -0.00333 -0.00453 3.13743 -3.13878 0.00244 -0.00256 3.13866 -0.00500 3.13697 3.13855 -0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000075 0.000042 0.000009 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.289072e-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 1.7622 1.7618 1.4056 1.4349 1.2788 1.3404 1.341 1.5115 1.5139 1.0909 1.0937 1.4903 1.3947 1.3983 1.3951 1.3957 1.3911 1.3901 1.0829 1.3908 1.0846 1.0857 1.3892 1.0813 1.3907 1.0819 1.3922 1.0833 1.0847 1.0932 1.0899 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 31 109.6775 112.4625 117.2425 110.9738 109.0386 108.3873 110.7075 109.4869 108.172 117.9566 124.1844 117.8218 122.1047 119.7609 118.0665 121.4765 120.8388 117.6188 119.7712 118.1552 122.0717 121.3263 119.0407 119.6298 119.082 120.1516 120.7661 124.1092 116.3588 119.532 117.9787 120.8316 121.1897 118.6427 120.6045 120.7521 118.6859 119.4002 121.9139 118.6852 121.2041 120.1106 123.2614 116.4554 120.2831 110.7846 105.2303 110.8074 109.8409 110.2084 109.8591 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 179.4821 -61.1811 -179.8396 61.4683 -179.9182 2.3531 -0.0858 179.8178 0.1488 -179.8724 -118.2944 59.5812 3.9061 -178.2183 121.4466 -60.6778 82.0042 -94.9725 -39.22 143.8033 -158.3922 24.6312 -101.1717 81.8838 81.0968 -95.8477 3.4908 -177.0233 -179.5152 -0.0293 177.0416 -2.3028 -0.0253 -179.3697 -177.3599 2.45 -0.2896 179.5203 177.2505 -2.6502 0.1605 -179.7402 179.6281 -0.3245 0.1343 -179.8183 -0.0283 -179.721 179.3123 -0.3804 0.3507 -179.7629 -179.458 0.4284 179.788 -0.1907 -0.2595 179.7617 -179.8388 0.1398 -0.1466 179.8321 -0.2867 179.7354 179.8257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0332703093 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.421530 0.000000 4.077836 6.449513 0.000000 3.800539 6.873551 1.406634 0.000000 6.043881 6.530414 6.498577 5.630604 0.000000 3.563476 6.844731 3.647016 2.394889 3.795192 0.000000 3.083915 6.041600 2.230737 1.282535 4.560357 1.512610 0.000000 2.741018 4.551721 2.653721 2.455284 4.456079 2.572314 1.491048 0.000000 4.654403 6.772244 4.524573 3.413756 2.423479 1.514704 2.487678 3.073743 0.000000 1.762784 4.008577 3.507440 3.450708 5.110783 3.358739 2.531208 1.398456 4.015509 0.000000 4.031479 4.019530 3.172619 3.248712 4.261961 3.473704 2.501029 1.401235 3.415056 2.399559 0.000000 5.877343 7.562393 4.836242 3.784052 2.805152 2.540307 3.235035 3.938466 1.398079 5.105682 3.935968 0.000000 4.817116 6.231334 5.484584 4.529531 1.342214 2.535616 3.396168 3.437817 1.398011 4.063022 3.612331 2.391137 0.000000 2.713957 2.719422 4.534340 4.712044 5.554521 4.611781 3.817439 2.443080 4.999117 1.393729 2.796720 6.049563 4.742525 0.000000 4.545986 2.730651 4.272451 4.559129 4.766045 4.691552 3.791047 2.436122 4.517087 2.783358 1.392025 5.079613 4.349791 2.435556 0.000000 4.004557 1.761076 4.827101 5.135983 5.377316 5.135764 4.280689 2.790655 5.182707 2.388313 2.395925 6.011628 4.844630 1.392538 1.393822 0.000000 6.947215 7.818835 5.977082 5.064545 2.412259 3.807391 4.454917 4.865626 2.405351 5.993635 4.540177 1.392756 2.721372 6.723472 5.440795 6.458400 0.000000 6.969031 7.311019 6.681502 5.820211 1.343032 4.251923 4.957318 5.041029 2.739097 5.950474 4.650730 2.396623 2.288428 6.465018 5.267553 6.138293 1.394690 0.000000 5.242115 7.712704 1.432218 2.313390 7.708069 4.707620 3.466769 4.082877 5.617656 4.888174 4.509528 5.711938 6.717772 5.889652 5.571573 6.163410 6.864711 7.744804 0.000000 4.226428 7.886552 3.861624 2.464411 4.527431 1.093030 2.131755 3.476804 2.159867 4.279617 4.370828 2.751022 3.359263 5.596911 5.662905 6.156455 4.105675 4.787089 4.638987 0.000000 2.969528 6.744513 4.263559 3.121208 3.981500 1.095268 2.134515 2.826022 2.147812 3.144058 3.918580 3.411646 2.644887 4.358748 4.949218 5.106937 4.543328 4.720896 5.382400 1.772680 0.000000 4.887046 4.877484 3.197390 3.199192 4.167701 3.556788 2.685894 2.146652 3.261450 3.381661 1.084619 3.384190 3.677032 3.881302 2.147095 3.381661 3.900551 4.235175 4.360253 4.302425 4.252674 0.000000 6.158206 8.179823 4.497830 3.428564 3.891597 2.753274 3.261712 4.240386 2.157654 5.494327 4.312856 1.086485 3.384247 6.553004 5.578726 6.561236 2.162182 3.392197 5.136668 2.603905 3.770274 3.648917 0.000000 4.180448 5.830172 5.672119 4.775457 2.069216 2.734003 3.535175 3.363927 2.151583 3.602618 3.770423 3.381416 1.088317 4.194709 4.335063 4.507550 3.809483 3.261923 6.981424 3.656449 2.409196 4.127608 4.291331 0.000000 2.848848 2.866019 5.366712 5.558601 6.324285 5.388197 4.689017 3.422991 5.862062 2.159262 3.879709 6.998669 5.510817 1.082994 3.418287 2.161751 7.677827 7.337321 6.664286 6.344632 4.961104 4.964292 7.521408 4.808893 0.000000 5.629513 2.875883 4.980020 5.335467 5.056381 5.512912 4.656580 3.418199 5.125319 3.866915 2.156559 5.468803 4.903376 3.415370 1.083568 2.158333 5.598586 5.380691 6.170173 6.452609 5.863230 2.482115 5.975522 5.023076 4.311647 0.000000 7.917157 8.607328 6.522705 5.677242 3.380663 4.699534 5.252070 5.721805 3.400034 6.927691 5.280920 2.163925 3.805588 7.648832 6.167195 7.290428 1.085016 2.155352 7.253555 4.850499 5.516996 4.489346 2.512982 4.893360 8.636085 6.194160 0.000000 7.953945 7.772589 7.646324 6.849749 2.069444 5.338377 6.003298 5.988489 3.826114 6.863416 5.451316 3.387370 3.261031 7.242955 5.894402 6.781322 2.155947 1.087268 8.692479 5.861421 5.779408 5.001905 4.301643 4.131195 8.093550 5.840680 2.485943 0.000000 5.200161 8.371274 2.094282 2.596865 8.217071 4.868673 3.789890 4.582380 5.984665 5.217125 5.259910 6.180868 7.124403 6.316291 6.349440 6.794338 7.434311 8.324819 1.095447 4.638881 5.423939 5.211457 5.566735 7.307983 6.985211 7.047170 7.863830 9.321312 0.000000 5.685018 7.599491 2.017876 3.230714 8.399145 5.601892 4.240285 4.544999 6.454153 5.223188 4.806512 6.559522 7.456948 6.027049 5.661788 6.201857 7.629615 8.450208 1.091938 5.645261 6.226827 4.715826 6.039861 7.679709 6.753390 6.177619 7.997785 9.354708 1.787966 0.000000 6.040317 8.295445 2.094594 2.598668 7.662293 4.860959 3.791059 4.560592 5.580518 5.571624 4.803994 5.407241 6.776940 6.592907 5.945241 6.730334 6.491050 7.511614 1.095382 4.669726 5.693730 4.405651 4.687275 7.200777 7.451825 6.424442 6.731308 8.414528 1.790837 1.788001 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3282085 0.2469172 0.1845580 0 0 0 0 0 0 0 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 5.417190 0.000000 3.994471 6.452254 0.000000 3.745939 6.864857 1.405592 0.000000 6.034327 6.443876 6.508848 5.637339 0.000000 3.582185 6.832284 3.648464 2.394243 3.788083 0.000000 3.074539 6.034512 2.232623 1.278810 4.544869 1.511522 0.000000 2.737025 4.545553 2.654517 2.449054 4.417441 2.570665 1.490283 0.000000 4.666617 6.742788 4.554713 3.438882 2.417206 1.513899 2.492937 3.066839 0.000000 1.762229 4.004169 3.466932 3.420778 5.075199 3.364477 2.524947 1.394680 4.012681 0.000000 4.025846 4.015792 3.218648 3.264449 4.192891 3.455749 2.498976 1.398280 3.386582 2.394869 0.000000 5.900989 7.564387 4.927518 3.856726 2.797011 2.538497 3.269232 3.964581 1.395139 5.126902 3.950483 0.000000 4.808482 6.155069 5.479580 4.525673 1.340368 2.531079 3.375890 3.394498 1.395745 4.026026 3.540845 2.387459 0.000000 2.711867 2.717256 4.503170 4.686568 5.500639 4.610515 3.809637 2.437369 4.986072 1.391130 2.791769 6.063105 4.690127 0.000000 4.539603 2.728290 4.307397 4.567169 4.680432 4.673240 3.786251 2.430742 4.484274 2.777511 1.390050 5.086468 4.268561 2.430417 0.000000 3.999227 1.761765 4.828000 5.125927 5.300397 5.123750 4.272951 2.783799 5.156390 2.382982 2.391596 6.018575 4.772047 1.389247 1.390739 0.000000 6.964489 7.808035 6.069522 5.132739 2.405085 3.803724 4.481147 4.882667 2.401423 6.006162 4.545672 1.390759 2.718272 6.727230 5.437204 6.454539 0.000000 6.974528 7.260309 6.737446 5.861102 1.340989 4.249292 4.965068 5.032249 2.737155 5.940722 4.619777 2.394008 2.289192 6.441002 5.222716 6.098189 1.392222 0.000000 5.139628 7.718296 1.434926 2.322284 7.743619 4.715834 3.473823 4.086848 5.666133 4.843377 4.565471 5.832213 6.732253 5.852746 5.617972 6.167028 6.994141 7.833798 0.000000 4.249496 7.874981 3.866768 2.469938 4.522815 1.090878 2.133181 3.476503 2.156345 4.287308 4.353411 2.735445 3.360052 5.597701 5.644721 6.145475 4.091600 4.780775 4.651912 0.000000 2.997975 6.738171 4.243073 3.099743 3.975303 1.093701 2.126927 2.826229 2.143074 3.156048 3.903909 3.399643 2.642528 4.364328 4.935156 5.100516 4.530726 4.713816 5.360729 1.769288 0.000000 4.880736 4.871251 3.276898 3.235432 4.095530 3.532402 2.686571 2.144275 3.226348 3.376112 1.082895 3.396578 3.604168 3.874627 2.143199 3.375238 3.904895 4.200024 4.459325 4.277280 4.231165 0.000000 6.195259 8.212047 4.629164 3.535400 3.881586 2.753561 3.317627 4.291443 2.154723 5.536800 4.359231 1.084591 3.379492 6.590739 5.617821 6.597107 2.157255 3.386548 5.301922 2.581454 3.757454 3.697465 0.000000 4.157133 5.721592 5.627852 4.742758 2.065844 2.730663 3.495786 3.292808 2.149625 3.537041 3.671789 3.376473 1.085747 4.110037 4.222332 4.400473 3.803764 3.259312 6.951659 3.664356 2.415865 4.034813 4.286236 0.000000 2.846367 2.862945 5.318527 5.523900 6.274930 5.389533 4.679070 3.415742 5.851438 2.155537 3.873067 7.010474 5.464511 1.081302 3.411655 2.157571 7.679905 7.314143 6.603534 6.348856 4.970468 4.955926 7.555630 4.734230 0.000000 5.621465 2.873242 5.030932 5.350764 4.955883 5.488095 4.650538 3.411100 5.083795 3.859395 2.152678 5.467568 4.813049 3.409038 1.081894 2.154846 5.585988 5.321331 6.240563 6.426813 5.842697 2.476258 6.008829 4.904523 4.304052 0.000000 7.939164 8.614687 6.641800 5.762240 3.372222 4.694528 5.286871 5.751015 3.394376 6.950203 5.305571 2.160714 3.800742 7.665226 6.184387 7.303749 1.083250 2.150553 7.418661 4.831668 5.501221 4.516836 2.506800 4.885868 8.649331 6.205664 0.000000 7.954577 7.711907 7.704336 6.890499 2.066634 5.333135 6.008362 5.975928 3.821606 6.848552 5.417551 3.383349 3.258948 7.212594 5.844187 6.734388 2.153611 1.084737 8.787858 5.852950 5.769603 4.965674 4.294643 4.125551 8.063329 5.774533 2.482663 0.000000 5.076220 8.359396 2.089806 2.600845 8.232321 4.864787 3.788061 4.574132 6.017149 5.157611 5.299260 6.282648 7.120373 6.262936 6.378651 6.781375 7.542949 8.392857 1.093166 4.647746 5.382890 5.291555 5.715089 7.260054 6.905999 7.099475 8.007718 9.395001 0.000000 5.566201 7.602215 2.017095 3.233794 8.425892 5.604551 4.241927 4.543131 6.495951 5.166928 4.864926 6.678509 7.460925 5.978567 5.712470 6.201955 7.760813 8.536418 1.089931 5.653577 6.199983 4.821717 6.205747 7.634616 6.676509 6.259011 8.170512 9.448821 1.786550 0.000000 5.949912 8.304290 2.090031 2.603436 7.723962 4.872792 3.795095 4.563395 5.643312 5.532182 4.856873 5.545999 6.813189 6.561347 5.990874 6.735957 6.646084 7.627765 1.093095 4.680790 5.678803 4.503473 4.869656 7.194077 7.399155 6.494692 6.925287 8.540288 1.793159 1.786691 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3267300 0.2509575 0.1837689 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.4264507855 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 -0.0333029383 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.6374937400 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 -0.0333631568 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.1692177604 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 -0.0333476400 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.1505605895 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 -0.0333647470 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.0548693047 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 -0.0333546142 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.9507305585 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 -0.0333470265 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 1609.6775764247 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 -0.0334571544 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1611.7480141229 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 -0.0333510782 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.8549918966 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 -0.0333347893 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1611.2845965942 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 -0.0332493868 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.2986512681 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 -0.0330436548 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 1617.1869636846 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 -0.0335100922 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1605.9858990247 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 -0.0330877616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.9855446512 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 -0.0333392138 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.1500975250 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 -0.0333467597 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 1617.3716471706 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 -0.0336991716 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 1610.7242012584 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 -0.0333832925 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 1610.4226001906 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 -0.0332056133 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.3335558488 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 -0.0332961993 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 1609.8913244985 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 -0.0331741342 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.7281975955 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 -0.0334150185 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.7659915770 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 -0.0331446206 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.5611993003 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 -0.0333054602 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 1625.0177629406 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 -0.0352535200 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.7600068643 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 -0.0331313521 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.5410253863 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 -0.0333023434 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 1615.9212872545 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 -0.0336408722 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.7072633715 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 -0.0338572155 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 1610.1577845282 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 -0.0335923519 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.1589431835 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 -0.0333483038 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 1610.2740886696 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 -0.0331765662 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.7169301939 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 -0.0334064045 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.5393043202 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 -0.0333055431 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.1246371618 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 -0.0333456937 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= 1.32D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.80D-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 -1645.94700878762 -1645.97042981741 -1645.98317018980 -1645.99340554495 -1646.00171284786 -1646.00867290962 -1646.01439740389 -1646.01914308930 -1646.02315298380 -1646.02654415426 -1646.02940003884 -1646.03191992755 -1646.03406736205 -1646.03590550411 -1646.03751897022 -1646.03893124671 -1646.04015789329 -1646.04127833116 -1646.04226456995 -1646.04313513488 -1646.04392303222 -1646.04463388251 -1646.04526968595 -1646.04586699426 -1646.04640790126 -1646.04689845530 -1646.04735411947 -1646.04777554197 -1646.04816132546 -1646.04841740757 -1646.04948487640 -1646.05034663993 -1646.05104891527 -1646.05162397831 -1646.05207823939 -1646.05233848040 -1646.05253976115 -1646.05268077771 -1646.05277998146 -1646.05334111955 -1646.05369062208 -1646.05398686307 -1646.05417894291 -1646.05434108457 -1646.05444270241 -1646.05452503460 -1646.05462506458 -1646.05469505514 -1646.05549340875 -1646.05609412557 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-0.000225302 -0.000037171 -0.000092277 -0.000192926 0.000011650 -0.000012358 -0.000025758 0.000021657 -0.000049898 -0.000048729 0.000031792 0.000127110 0.000148220 -0.000051898 -0.000036356 -0.000130355 -0.000016000 0.000059834 0.000062413 -0.000101977 0.000050968 0.000087708 0.000047955 0.000169400 0.000151881 0.000048652 -0.000187897 0.000020716 -0.000114232 0.000041256 0.000012834 0.000121090 -0.000114019 0.000055919 -0.000023585 -0.000005380 -0.000167584 0.000073555 0.000007020 0.000062421 0.000043872 -0.000101982 0.000012673 -0.000083439 -0.000030416 -0.000122327 -0.000057500 0.000005901 -0.000078302 -0.000034219 0.000023897 0.000078328 0.000056457 -0.000009708 0.000078597 0.000021827 0.000126103 0.000086467 0.000072459 -0.000054591 -0.000050431 -0.000070661 -0.000130143 0.000065966 0.000090339 -0.000014221 0.000050777 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-FLEROVIO PAULAPLA Optimization pyrifenox_Z CONF11 water EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_Z CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF11/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 1.7622 1.7618 1.4056 1.4349 1.2788 1.3404 1.341 1.5115 1.5139 1.0909 1.0937 1.4903 1.3947 1.3983 1.3951 1.3957 1.3911 1.3901 1.0829 1.3908 1.0846 1.0857 1.3892 1.0813 1.3907 1.0819 1.3922 1.0833 1.0847 1.0932 1.0899 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.6775 112.4625 117.2425 110.9738 109.0386 108.3873 110.7075 109.4869 108.172 117.9566 124.1844 117.8218 122.1047 119.7609 118.0665 121.4765 120.8388 117.6188 119.7712 118.1552 122.0717 121.3263 119.0407 119.6298 119.082 120.1516 120.7661 124.1092 116.3588 119.532 117.9787 120.8316 121.1897 118.6427 120.6045 120.7521 118.6859 119.4002 121.9139 118.6852 121.2041 120.1106 123.2614 116.4554 120.2831 110.7846 105.2303 110.8074 109.8409 110.2084 109.8591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 179.4821 -61.1811 -179.8396 61.4683 -179.9182 2.3531 -0.0858 179.8178 0.1488 -179.8724 -118.2944 59.5812 3.9061 -178.2183 121.4466 -60.6778 82.0042 -94.9725 -39.22 143.8033 -158.3922 24.6312 -101.1717 81.8838 81.0968 -95.8477 3.4908 -177.0233 -179.5152 -0.0293 177.0416 -2.3028 -0.0253 -179.3697 -177.3599 2.45 -0.2896 179.5203 177.2505 -2.6502 0.1605 -179.7402 179.6281 -0.3245 0.1343 -179.8183 -0.0283 -179.721 179.3123 -0.3804 0.3507 -179.7629 -179.458 0.4284 179.788 -0.1907 -0.2595 179.7617 -179.8388 0.1398 -0.1466 179.8321 -0.2867 179.7354 179.8257 -0.1523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00162 0.00184 0.00284 0.00439 0.01277 0.01333 0.01473 0.01654 0.01677 0.01724 0.01869 0.02006 0.02221 0.02379 0.02438 0.02473 0.02713 0.02792 0.02924 0.02971 0.03051 0.03506 0.03847 0.04524 0.05174 0.05855 0.08146 0.08287 0.08355 0.10770 0.11262 0.11665 0.11850 0.12016 0.12288 0.12806 0.13007 0.13334 0.15214 0.15368 0.16497 0.17497 0.17660 0.17895 0.18393 0.18529 0.18619 0.19375 0.19571 0.20435 0.20765 0.21403 0.22460 0.22783 0.24849 0.25286 0.27725 0.28177 0.29647 0.30803 0.31968 0.32761 0.33201 0.33708 0.34015 0.34286 0.34491 0.35192 0.35458 0.35705 0.35984 0.36078 0.36376 0.36394 0.36452 0.41536 0.41786 0.43023 0.43079 0.46400 0.46762 0.46878 0.47816 0.49026 0.50593 0.53574 0.93453 Angle between quadratic step and forces= 79.49 degrees. 1 2 3 0.02159497 0.00019871 0.00000002 0.00011778 0.00000090 0.00000090 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 3.33013 3.32925 2.65618 2.71162 2.41660 2.53293 2.53410 2.85636 2.86086 2.06146 2.06680 2.81623 2.63556 2.64237 2.63643 2.63758 2.62885 2.62681 2.04638 2.62815 2.04958 2.05177 2.62530 2.04336 2.62812 2.04448 2.63092 2.04705 2.04986 2.06578 2.05967 2.06565 1.91423 1.96284 2.04627 1.93686 1.90308 1.89172 1.93221 1.91091 1.88796 2.05873 2.16743 2.05638 2.13113 2.09022 2.06065 2.12016 2.10903 2.05283 2.09040 2.06220 2.13055 2.11754 2.07765 2.08793 2.07837 2.09704 2.10777 2.16611 2.03084 2.08623 2.05912 2.10891 2.11516 2.07071 2.10495 2.10752 2.07146 2.08393 2.12780 2.07145 2.11541 2.09633 2.15132 2.03253 2.09934 1.93356 1.83661 1.93395 1.91709 1.92350 1.91740 3.13255 -1.06781 -3.13879 1.07282 -3.14017 0.04107 -0.00150 3.13841 0.00260 -3.13937 -2.06463 1.03989 0.06818 -3.11050 2.11964 -1.05903 1.43124 -1.65758 -0.68452 2.50984 -2.76447 0.42990 -1.76578 1.42914 1.41541 -1.67286 0.06093 -3.08964 -3.13313 -0.00051 3.08996 -0.04019 -0.00044 -3.13059 -3.09551 0.04276 -0.00505 3.13322 3.09360 -0.04625 0.00280 -3.13706 3.13510 -0.00566 0.00234 -3.13842 -0.00049 -3.13672 3.12959 -0.00664 0.00612 -3.13746 -3.13213 0.00748 3.13789 -0.00333 -0.00453 3.13743 -3.13878 0.00244 -0.00256 3.13866 -0.00500 3.13697 3.13855 -0.00266 0.00001 0.00001 0.00003 0.00015 0.00018 0.00009 0.00026 -0.00001 -0.00009 0.00015 0.00016 0.00006 0.00024 0.00010 0.00012 0.00021 0.00014 0.00016 0.00010 0.00022 0.00011 0.00015 0.00022 0.00009 0.00016 0.00009 0.00009 0.00010 0.00015 0.00009 0.00015 0.00010 0.00012 0.00023 -0.00011 0.00016 -0.00008 -0.00006 -0.00004 -0.00001 0.00002 -0.00004 -0.00002 0.00006 -0.00009 0.00008 0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00003 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-0.00223 0.00009 0.00020 0.00019 -0.00030 -0.00497 -0.00062 -0.00555 -0.00120 -0.00705 -0.00270 0.01394 0.01346 0.01481 0.01433 0.01499 0.01451 0.03068 0.02732 0.02600 0.02265 -0.00374 -0.00330 -0.00039 0.00005 0.00338 0.00321 0.00023 0.00006 -0.00008 -0.00017 0.00041 0.00032 0.00007 -0.00005 -0.00039 -0.00051 0.00014 0.00022 -0.00028 -0.00021 -0.00025 -0.00063 -0.00008 -0.00046 -0.00017 0.00003 -0.00007 0.00012 0.00017 0.00026 0.00010 0.00018 0.00009 0.00000 0.00046 0.00038 -0.00015 0.00035 -0.00034 0.00016 3.32999 3.32935 2.65605 2.71191 2.41668 2.53288 2.53481 2.85627 2.86018 2.06193 2.06762 2.81645 2.63616 2.64217 2.63657 2.63821 2.62889 2.62742 2.04666 2.62878 2.04989 2.05216 2.62596 2.04357 2.62823 2.04473 2.63086 2.04729 2.05028 2.06605 2.06005 2.06596 1.91468 1.96280 2.04578 1.93944 1.90154 1.89080 1.93124 1.91179 1.88785 2.05858 2.16623 2.05787 2.12916 2.09201 2.06097 2.11980 2.10962 2.05264 2.08966 2.06297 2.13052 2.11731 2.07778 2.08804 2.07848 2.09677 2.10793 2.16649 2.03096 2.08574 2.05887 2.10906 2.11525 2.07070 2.10503 2.10745 2.07113 2.08405 2.12800 2.07121 2.11533 2.09664 2.15176 2.03238 2.09905 1.93356 1.83723 1.93395 1.91702 1.92299 1.91742 3.13079 -1.06600 -3.13727 1.07398 -3.13768 0.03884 -0.00141 3.13861 0.00279 -3.13966 -2.06960 1.03927 0.06262 -3.11169 2.11259 -1.06172 1.44518 -1.64412 -0.66971 2.52417 -2.74948 0.44440 -1.73510 1.45646 1.44141 -1.65021 0.05719 -3.09294 -3.13352 -0.00046 3.09334 -0.03698 -0.00022 -3.13054 -3.09559 0.04259 -0.00464 3.13354 3.09367 -0.04630 0.00241 -3.13756 3.13524 -0.00545 0.00206 -3.13863 -0.00075 -3.13735 3.12951 -0.00710 0.00595 -3.13742 -3.13221 0.00760 3.13807 -0.00307 -0.00443 3.13762 -3.13869 0.00244 -0.00209 3.13904 -0.00515 3.13733 3.13821 -0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000075 0.098644 0.021598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.316102e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.1246371618 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 -0.0333456937 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.417190 0.000000 3.994471 6.452254 0.000000 3.745939 6.864857 1.405592 0.000000 6.034327 6.443876 6.508848 5.637339 0.000000 3.582185 6.832284 3.648464 2.394243 3.788083 0.000000 3.074539 6.034512 2.232623 1.278810 4.544869 1.511522 0.000000 2.737025 4.545553 2.654517 2.449054 4.417441 2.570665 1.490283 0.000000 4.666617 6.742788 4.554713 3.438882 2.417206 1.513899 2.492937 3.066839 0.000000 1.762229 4.004169 3.466932 3.420778 5.075199 3.364477 2.524947 1.394680 4.012681 0.000000 4.025846 4.015792 3.218648 3.264449 4.192891 3.455749 2.498976 1.398280 3.386582 2.394869 0.000000 5.900989 7.564387 4.927518 3.856726 2.797011 2.538497 3.269232 3.964581 1.395139 5.126902 3.950483 0.000000 4.808482 6.155069 5.479580 4.525673 1.340368 2.531079 3.375890 3.394498 1.395745 4.026026 3.540845 2.387459 0.000000 2.711867 2.717256 4.503170 4.686568 5.500639 4.610515 3.809637 2.437369 4.986072 1.391130 2.791769 6.063105 4.690127 0.000000 4.539603 2.728290 4.307397 4.567169 4.680432 4.673240 3.786251 2.430742 4.484274 2.777511 1.390050 5.086468 4.268561 2.430417 0.000000 3.999227 1.761765 4.828000 5.125927 5.300397 5.123750 4.272951 2.783799 5.156390 2.382982 2.391596 6.018575 4.772047 1.389247 1.390739 0.000000 6.964489 7.808035 6.069522 5.132739 2.405085 3.803724 4.481147 4.882667 2.401423 6.006162 4.545672 1.390759 2.718272 6.727230 5.437204 6.454539 0.000000 6.974528 7.260309 6.737446 5.861102 1.340989 4.249292 4.965068 5.032249 2.737155 5.940722 4.619777 2.394008 2.289192 6.441002 5.222716 6.098189 1.392222 0.000000 5.139628 7.718296 1.434926 2.322284 7.743619 4.715834 3.473823 4.086848 5.666133 4.843377 4.565471 5.832213 6.732253 5.852746 5.617972 6.167028 6.994141 7.833798 0.000000 4.249496 7.874981 3.866768 2.469938 4.522815 1.090878 2.133181 3.476503 2.156345 4.287308 4.353411 2.735445 3.360052 5.597701 5.644721 6.145475 4.091600 4.780775 4.651912 0.000000 2.997975 6.738171 4.243073 3.099743 3.975303 1.093701 2.126927 2.826229 2.143074 3.156048 3.903909 3.399643 2.642528 4.364328 4.935156 5.100516 4.530726 4.713816 5.360729 1.769288 0.000000 4.880736 4.871251 3.276898 3.235432 4.095530 3.532402 2.686571 2.144275 3.226348 3.376112 1.082895 3.396578 3.604168 3.874627 2.143199 3.375238 3.904895 4.200024 4.459325 4.277280 4.231165 0.000000 6.195259 8.212047 4.629164 3.535400 3.881586 2.753561 3.317627 4.291443 2.154723 5.536800 4.359231 1.084591 3.379492 6.590739 5.617821 6.597107 2.157255 3.386548 5.301922 2.581454 3.757454 3.697465 0.000000 4.157133 5.721592 5.627852 4.742758 2.065844 2.730663 3.495786 3.292808 2.149625 3.537041 3.671789 3.376473 1.085747 4.110037 4.222332 4.400473 3.803764 3.259312 6.951659 3.664356 2.415865 4.034813 4.286236 0.000000 2.846367 2.862945 5.318527 5.523900 6.274930 5.389533 4.679070 3.415742 5.851438 2.155537 3.873067 7.010474 5.464511 1.081302 3.411655 2.157571 7.679905 7.314143 6.603534 6.348856 4.970468 4.955926 7.555630 4.734230 0.000000 5.621465 2.873242 5.030932 5.350764 4.955883 5.488095 4.650538 3.411100 5.083795 3.859395 2.152678 5.467568 4.813049 3.409038 1.081894 2.154846 5.585988 5.321331 6.240563 6.426813 5.842697 2.476258 6.008829 4.904523 4.304052 0.000000 7.939164 8.614687 6.641800 5.762240 3.372222 4.694528 5.286871 5.751015 3.394376 6.950203 5.305571 2.160714 3.800742 7.665226 6.184387 7.303749 1.083250 2.150553 7.418661 4.831668 5.501221 4.516836 2.506800 4.885868 8.649331 6.205664 0.000000 7.954577 7.711907 7.704336 6.890499 2.066634 5.333135 6.008362 5.975928 3.821606 6.848552 5.417551 3.383349 3.258948 7.212594 5.844187 6.734388 2.153611 1.084737 8.787858 5.852950 5.769603 4.965674 4.294643 4.125551 8.063329 5.774533 2.482663 0.000000 5.076220 8.359396 2.089806 2.600845 8.232321 4.864787 3.788061 4.574132 6.017149 5.157611 5.299260 6.282648 7.120373 6.262936 6.378651 6.781375 7.542949 8.392857 1.093166 4.647746 5.382890 5.291555 5.715089 7.260054 6.905999 7.099475 8.007718 9.395001 0.000000 5.566201 7.602215 2.017095 3.233794 8.425892 5.604551 4.241927 4.543131 6.495951 5.166928 4.864926 6.678509 7.460925 5.978567 5.712470 6.201955 7.760813 8.536418 1.089931 5.653577 6.199983 4.821717 6.205747 7.634616 6.676509 6.259011 8.170512 9.448821 1.786550 0.000000 5.949912 8.304290 2.090031 2.603436 7.723962 4.872792 3.795095 4.563395 5.643312 5.532182 4.856873 5.545999 6.813189 6.561347 5.990874 6.735957 6.646084 7.627765 1.093095 4.680790 5.678803 4.503473 4.869656 7.194077 7.399155 6.494692 6.925287 8.540288 1.793159 1.786691 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3267300 0.2509575 0.1837689 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= 1.32D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.80D-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 -1646.05919129077 -1646.05919129 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. 9561 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.39D+02 4.49D+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= 4.02D+01 7.03D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.54D-01 5.29D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.49D-03 2.78D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 4.35D-06 1.69D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 9.18D-09 9.11D-06. 46 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.42D-11 3.20D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.17D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 603 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.918 25.288 326.947 -33.112 17.550 272.189 302.891 31.061 343.679 -41.005 23.195 299.737 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33482.800S Fri Dec 3 11:17:58 2021 1.11698261e+00 9.46856792e-01 -9.93127497e-01 2.86917698e+02 2.52877213e+01 3.26946826e+02 -3.31121051e+01 1.75501062e+01 2.72189232e+02 -15.7235 -10.0222 -6.0236 -0.0019 -0.0017 -0.0011 6.5992 19.8232 28.6028 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 -13.0125 19.8102 28.5798 36.3242 60.5569 79.6009 122.6198 131.6555 164.5370 169.7901 176.1260 203.5554 243.3235 302.1124 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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 3-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF11/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_Z CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.1246371618 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 -0.0333456937 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.417190 0.000000 3.994471 6.452254 0.000000 3.745939 6.864857 1.405592 0.000000 6.034327 6.443876 6.508848 5.637339 0.000000 3.582185 6.832284 3.648464 2.394243 3.788083 0.000000 3.074539 6.034512 2.232623 1.278810 4.544869 1.511522 0.000000 2.737025 4.545553 2.654517 2.449054 4.417441 2.570665 1.490283 0.000000 4.666617 6.742788 4.554713 3.438882 2.417206 1.513899 2.492937 3.066839 0.000000 1.762229 4.004169 3.466932 3.420778 5.075199 3.364477 2.524947 1.394680 4.012681 0.000000 4.025846 4.015792 3.218648 3.264449 4.192891 3.455749 2.498976 1.398280 3.386582 2.394869 0.000000 5.900989 7.564387 4.927518 3.856726 2.797011 2.538497 3.269232 3.964581 1.395139 5.126902 3.950483 0.000000 4.808482 6.155069 5.479580 4.525673 1.340368 2.531079 3.375890 3.394498 1.395745 4.026026 3.540845 2.387459 0.000000 2.711867 2.717256 4.503170 4.686568 5.500639 4.610515 3.809637 2.437369 4.986072 1.391130 2.791769 6.063105 4.690127 0.000000 4.539603 2.728290 4.307397 4.567169 4.680432 4.673240 3.786251 2.430742 4.484274 2.777511 1.390050 5.086468 4.268561 2.430417 0.000000 3.999227 1.761765 4.828000 5.125927 5.300397 5.123750 4.272951 2.783799 5.156390 2.382982 2.391596 6.018575 4.772047 1.389247 1.390739 0.000000 6.964489 7.808035 6.069522 5.132739 2.405085 3.803724 4.481147 4.882667 2.401423 6.006162 4.545672 1.390759 2.718272 6.727230 5.437204 6.454539 0.000000 6.974528 7.260309 6.737446 5.861102 1.340989 4.249292 4.965068 5.032249 2.737155 5.940722 4.619777 2.394008 2.289192 6.441002 5.222716 6.098189 1.392222 0.000000 5.139628 7.718296 1.434926 2.322284 7.743619 4.715834 3.473823 4.086848 5.666133 4.843377 4.565471 5.832213 6.732253 5.852746 5.617972 6.167028 6.994141 7.833798 0.000000 4.249496 7.874981 3.866768 2.469938 4.522815 1.090878 2.133181 3.476503 2.156345 4.287308 4.353411 2.735445 3.360052 5.597701 5.644721 6.145475 4.091600 4.780775 4.651912 0.000000 2.997975 6.738171 4.243073 3.099743 3.975303 1.093701 2.126927 2.826229 2.143074 3.156048 3.903909 3.399643 2.642528 4.364328 4.935156 5.100516 4.530726 4.713816 5.360729 1.769288 0.000000 4.880736 4.871251 3.276898 3.235432 4.095530 3.532402 2.686571 2.144275 3.226348 3.376112 1.082895 3.396578 3.604168 3.874627 2.143199 3.375238 3.904895 4.200024 4.459325 4.277280 4.231165 0.000000 6.195259 8.212047 4.629164 3.535400 3.881586 2.753561 3.317627 4.291443 2.154723 5.536800 4.359231 1.084591 3.379492 6.590739 5.617821 6.597107 2.157255 3.386548 5.301922 2.581454 3.757454 3.697465 0.000000 4.157133 5.721592 5.627852 4.742758 2.065844 2.730663 3.495786 3.292808 2.149625 3.537041 3.671789 3.376473 1.085747 4.110037 4.222332 4.400473 3.803764 3.259312 6.951659 3.664356 2.415865 4.034813 4.286236 0.000000 2.846367 2.862945 5.318527 5.523900 6.274930 5.389533 4.679070 3.415742 5.851438 2.155537 3.873067 7.010474 5.464511 1.081302 3.411655 2.157571 7.679905 7.314143 6.603534 6.348856 4.970468 4.955926 7.555630 4.734230 0.000000 5.621465 2.873242 5.030932 5.350764 4.955883 5.488095 4.650538 3.411100 5.083795 3.859395 2.152678 5.467568 4.813049 3.409038 1.081894 2.154846 5.585988 5.321331 6.240563 6.426813 5.842697 2.476258 6.008829 4.904523 4.304052 0.000000 7.939164 8.614687 6.641800 5.762240 3.372222 4.694528 5.286871 5.751015 3.394376 6.950203 5.305571 2.160714 3.800742 7.665226 6.184387 7.303749 1.083250 2.150553 7.418661 4.831668 5.501221 4.516836 2.506800 4.885868 8.649331 6.205664 0.000000 7.954577 7.711907 7.704336 6.890499 2.066634 5.333135 6.008362 5.975928 3.821606 6.848552 5.417551 3.383349 3.258948 7.212594 5.844187 6.734388 2.153611 1.084737 8.787858 5.852950 5.769603 4.965674 4.294643 4.125551 8.063329 5.774533 2.482663 0.000000 5.076220 8.359396 2.089806 2.600845 8.232321 4.864787 3.788061 4.574132 6.017149 5.157611 5.299260 6.282648 7.120373 6.262936 6.378651 6.781375 7.542949 8.392857 1.093166 4.647746 5.382890 5.291555 5.715089 7.260054 6.905999 7.099475 8.007718 9.395001 0.000000 5.566201 7.602215 2.017095 3.233794 8.425892 5.604551 4.241927 4.543131 6.495951 5.166928 4.864926 6.678509 7.460925 5.978567 5.712470 6.201955 7.760813 8.536418 1.089931 5.653577 6.199983 4.821717 6.205747 7.634616 6.676509 6.259011 8.170512 9.448821 1.786550 0.000000 5.949912 8.304290 2.090031 2.603436 7.723962 4.872792 3.795095 4.563395 5.643312 5.532182 4.856873 5.545999 6.813189 6.561347 5.990874 6.735957 6.646084 7.627765 1.093095 4.680790 5.678803 4.503473 4.869656 7.194077 7.399155 6.494692 6.925287 8.540288 1.793159 1.786691 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3267300 0.2509575 0.1837689 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= 1.32D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.80D-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 -1646.05919129075 -1646.05919129 1 1.640803163925e+03 -7.102216193919e+03 2.202254847013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679936438 LenY= 3679660288 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. PT409S Fri Dec 3 11:18:27 2021 GINC-FLEROVIO PAULAPLA 03-Dec-2021 0 Wavefunction pyrifenox_Z CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0591913 RMSD=3.646e-09 Dipole=1.2102304,-0.8613876,0.961168 Quadrupole=1.2187165,-7.0114026,5.7926861,-0.2661483,5.5753352,0.0129105 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.6997193896 -1.2725966736 -2.696186855 0 -4.3200928704 1.1107824677 0.5531747646 0 0.5569113522 -3.1132097829 0.6187521731 0 1.5935683242 -2.3414178789 0.0661505998 0 1.7450391288 3.2830489982 0.4154616584 0 2.2190639975 -0.239515065 -0.894660098 0 1.2019232213 -1.1749811526 -0.2822657711 0 -0.1820807683 -0.660987999 -0.0790714612 0 2.3952296542 1.0008774202 -0.0447875954 0 -1.1167115859 -0.619583375 -1.1134231156 0 -0.5541478582 -0.1421996416 1.1649586551 0 3.2254151184 1.0038305056 1.0764599223 0 1.6800429922 2.1666261266 -0.3234300258 0 -2.3886133396 -0.0838834757 -0.9386833613 0 -1.8165172488 0.4012588304 1.3730841632 0 -2.7161590028 0.4227408813 0.3127364914 0 3.3078550522 2.1543105711 1.853511975 0 2.550450709 3.2636481786 1.4874626297 0 1.0575217226 -4.4095708192 0.9763149416 0 3.1666884798 -0.7681825571 -1.006609905 0 1.8686929893 0.0471128177 -1.8902838828 0 0.1628158108 -0.15693055 1.9763822105 0 3.7940001 0.1173412623 1.3356606657 0 1.021402604 2.1971259849 -1.1860481321 0 -3.0986489098 -0.0646367148 -1.753970123 0 -2.0905439043 0.8035458367 2.3392983978 0 3.9443586072 2.1957764303 2.7290546742 0 2.5917139143 4.1729847519 2.0774283616 0 1.4325514316 -4.9371095826 0.0953676816 0 0.2018094435 -4.942744481 1.3903589414 0 1.8443358258 -4.3274681338 1.7306625736 Gaussian 16 3-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF11/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_Z CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.1246371618 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 -0.0333456937 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.417190 0.000000 3.994471 6.452254 0.000000 3.745939 6.864857 1.405592 0.000000 6.034327 6.443876 6.508848 5.637339 0.000000 3.582185 6.832284 3.648464 2.394243 3.788083 0.000000 3.074539 6.034512 2.232623 1.278810 4.544869 1.511522 0.000000 2.737025 4.545553 2.654517 2.449054 4.417441 2.570665 1.490283 0.000000 4.666617 6.742788 4.554713 3.438882 2.417206 1.513899 2.492937 3.066839 0.000000 1.762229 4.004169 3.466932 3.420778 5.075199 3.364477 2.524947 1.394680 4.012681 0.000000 4.025846 4.015792 3.218648 3.264449 4.192891 3.455749 2.498976 1.398280 3.386582 2.394869 0.000000 5.900989 7.564387 4.927518 3.856726 2.797011 2.538497 3.269232 3.964581 1.395139 5.126902 3.950483 0.000000 4.808482 6.155069 5.479580 4.525673 1.340368 2.531079 3.375890 3.394498 1.395745 4.026026 3.540845 2.387459 0.000000 2.711867 2.717256 4.503170 4.686568 5.500639 4.610515 3.809637 2.437369 4.986072 1.391130 2.791769 6.063105 4.690127 0.000000 4.539603 2.728290 4.307397 4.567169 4.680432 4.673240 3.786251 2.430742 4.484274 2.777511 1.390050 5.086468 4.268561 2.430417 0.000000 3.999227 1.761765 4.828000 5.125927 5.300397 5.123750 4.272951 2.783799 5.156390 2.382982 2.391596 6.018575 4.772047 1.389247 1.390739 0.000000 6.964489 7.808035 6.069522 5.132739 2.405085 3.803724 4.481147 4.882667 2.401423 6.006162 4.545672 1.390759 2.718272 6.727230 5.437204 6.454539 0.000000 6.974528 7.260309 6.737446 5.861102 1.340989 4.249292 4.965068 5.032249 2.737155 5.940722 4.619777 2.394008 2.289192 6.441002 5.222716 6.098189 1.392222 0.000000 5.139628 7.718296 1.434926 2.322284 7.743619 4.715834 3.473823 4.086848 5.666133 4.843377 4.565471 5.832213 6.732253 5.852746 5.617972 6.167028 6.994141 7.833798 0.000000 4.249496 7.874981 3.866768 2.469938 4.522815 1.090878 2.133181 3.476503 2.156345 4.287308 4.353411 2.735445 3.360052 5.597701 5.644721 6.145475 4.091600 4.780775 4.651912 0.000000 2.997975 6.738171 4.243073 3.099743 3.975303 1.093701 2.126927 2.826229 2.143074 3.156048 3.903909 3.399643 2.642528 4.364328 4.935156 5.100516 4.530726 4.713816 5.360729 1.769288 0.000000 4.880736 4.871251 3.276898 3.235432 4.095530 3.532402 2.686571 2.144275 3.226348 3.376112 1.082895 3.396578 3.604168 3.874627 2.143199 3.375238 3.904895 4.200024 4.459325 4.277280 4.231165 0.000000 6.195259 8.212047 4.629164 3.535400 3.881586 2.753561 3.317627 4.291443 2.154723 5.536800 4.359231 1.084591 3.379492 6.590739 5.617821 6.597107 2.157255 3.386548 5.301922 2.581454 3.757454 3.697465 0.000000 4.157133 5.721592 5.627852 4.742758 2.065844 2.730663 3.495786 3.292808 2.149625 3.537041 3.671789 3.376473 1.085747 4.110037 4.222332 4.400473 3.803764 3.259312 6.951659 3.664356 2.415865 4.034813 4.286236 0.000000 2.846367 2.862945 5.318527 5.523900 6.274930 5.389533 4.679070 3.415742 5.851438 2.155537 3.873067 7.010474 5.464511 1.081302 3.411655 2.157571 7.679905 7.314143 6.603534 6.348856 4.970468 4.955926 7.555630 4.734230 0.000000 5.621465 2.873242 5.030932 5.350764 4.955883 5.488095 4.650538 3.411100 5.083795 3.859395 2.152678 5.467568 4.813049 3.409038 1.081894 2.154846 5.585988 5.321331 6.240563 6.426813 5.842697 2.476258 6.008829 4.904523 4.304052 0.000000 7.939164 8.614687 6.641800 5.762240 3.372222 4.694528 5.286871 5.751015 3.394376 6.950203 5.305571 2.160714 3.800742 7.665226 6.184387 7.303749 1.083250 2.150553 7.418661 4.831668 5.501221 4.516836 2.506800 4.885868 8.649331 6.205664 0.000000 7.954577 7.711907 7.704336 6.890499 2.066634 5.333135 6.008362 5.975928 3.821606 6.848552 5.417551 3.383349 3.258948 7.212594 5.844187 6.734388 2.153611 1.084737 8.787858 5.852950 5.769603 4.965674 4.294643 4.125551 8.063329 5.774533 2.482663 0.000000 5.076220 8.359396 2.089806 2.600845 8.232321 4.864787 3.788061 4.574132 6.017149 5.157611 5.299260 6.282648 7.120373 6.262936 6.378651 6.781375 7.542949 8.392857 1.093166 4.647746 5.382890 5.291555 5.715089 7.260054 6.905999 7.099475 8.007718 9.395001 0.000000 5.566201 7.602215 2.017095 3.233794 8.425892 5.604551 4.241927 4.543131 6.495951 5.166928 4.864926 6.678509 7.460925 5.978567 5.712470 6.201955 7.760813 8.536418 1.089931 5.653577 6.199983 4.821717 6.205747 7.634616 6.676509 6.259011 8.170512 9.448821 1.786550 0.000000 5.949912 8.304290 2.090031 2.603436 7.723962 4.872792 3.795095 4.563395 5.643312 5.532182 4.856873 5.545999 6.813189 6.561347 5.990874 6.735957 6.646084 7.627765 1.093095 4.680790 5.678803 4.503473 4.869656 7.194077 7.399155 6.494692 6.925287 8.540288 1.793159 1.786691 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3267300 0.2509575 0.1837689 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= 1.32D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.80D-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 -1646.05919129075 -1646.05919129 1 1.640803163925e+03 -7.102216193919e+03 2.202254847013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679936438 LenY= 3679660288 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 4.9245 251.77 0.0051 0.000 73 77 0.45525 73 78 0.17620 73 79 0.30535 73 80 0.10247 74 77 -0.21734 74 79 -0.10895 75 77 0.16266 76 77 -0.19025 -1645.87821819 2 Singlet-A 5.0071 247.62 0.0019 0.000 72 77 -0.19710 72 78 0.10411 72 79 0.11442 72 80 0.12398 73 77 0.16025 74 77 0.20496 74 78 -0.19675 75 78 0.27434 76 77 0.10661 76 78 0.35734 76 79 -0.20558 76 80 -0.14452 3 Singlet-A 5.1583 240.36 0.0395 0.000 73 77 0.12632 74 78 -0.11242 75 77 -0.26908 75 78 0.20078 76 77 0.46807 76 78 -0.32054 4 Singlet-A 5.2352 236.83 0.0118 0.000 73 77 0.10152 73 79 -0.35133 73 80 0.37896 73 81 -0.10463 73 82 0.17785 74 79 0.11119 74 80 -0.16354 75 79 -0.14863 76 79 0.15350 76 80 -0.17299 5 Singlet-A 5.2472 236.29 0.0810 0.000 71 80 0.12543 74 77 0.26981 74 79 0.17494 75 77 0.43164 75 78 0.16048 76 78 -0.26376 76 79 -0.12301 76 80 0.15990 6 Singlet-A 5.2869 234.51 0.0114 0.000 74 77 -0.16224 75 77 0.17995 75 78 -0.32407 75 80 0.17154 76 77 0.38544 76 78 0.26168 76 80 0.17949 7 Singlet-A 5.3365 232.33 0.0125 0.000 71 80 0.11477 72 77 0.17084 73 77 0.13099 74 77 0.30957 74 78 0.18795 75 77 -0.14321 75 78 -0.14219 75 79 0.37561 76 78 0.14606 76 80 -0.21254 8 Singlet-A 5.3858 230.20 0.0193 0.000 75 77 0.22118 75 78 0.11560 75 79 0.12770 75 80 -0.21020 76 77 0.19960 76 79 0.55760 9 Singlet-A 5.4459 227.66 0.0162 0.000 72 77 -0.15435 72 78 0.12409 74 77 -0.27276 74 78 0.35718 74 79 0.23325 75 78 0.29224 75 79 0.16566 76 80 0.17804 10 Singlet-A 5.4738 226.51 0.0066 0.000 73 77 -0.21972 74 77 -0.26814 74 78 -0.14069 75 77 0.24076 75 79 0.34669 75 80 0.13824 76 79 -0.13213 76 80 -0.32856 PT16006S Fri Dec 3 11:35:14 2021 GINC-FLEROVIO PAULAPLA 03-Dec-2021 0 Electronic spectrum pyrifenox_Z CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0591913 RMSD=3.210e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.6997193896 -1.2725966736 -2.696186855 0 -4.3200928704 1.1107824677 0.5531747646 0 0.5569113522 -3.1132097829 0.6187521731 0 1.5935683242 -2.3414178789 0.0661505998 0 1.7450391288 3.2830489982 0.4154616584 0 2.2190639975 -0.239515065 -0.894660098 0 1.2019232213 -1.1749811526 -0.2822657711 0 -0.1820807683 -0.660987999 -0.0790714612 0 2.3952296542 1.0008774202 -0.0447875954 0 -1.1167115859 -0.619583375 -1.1134231156 0 -0.5541478582 -0.1421996416 1.1649586551 0 3.2254151184 1.0038305056 1.0764599223 0 1.6800429922 2.1666261266 -0.3234300258 0 -2.3886133396 -0.0838834757 -0.9386833613 0 -1.8165172488 0.4012588304 1.3730841632 0 -2.7161590028 0.4227408813 0.3127364914 0 3.3078550522 2.1543105711 1.853511975 0 2.550450709 3.2636481786 1.4874626297 0 1.0575217226 -4.4095708192 0.9763149416 0 3.1666884798 -0.7681825571 -1.006609905 0 1.8686929893 0.0471128177 -1.8902838828 0 0.1628158108 -0.15693055 1.9763822105 0 3.7940001 0.1173412623 1.3356606657 0 1.021402604 2.1971259849 -1.1860481321 0 -3.0986489098 -0.0646367148 -1.753970123 0 -2.0905439043 0.8035458367 2.3392983978 0 3.9443586072 2.1957764303 2.7290546742 0 2.5917139143 4.1729847519 2.0774283616 0 1.4325514316 -4.9371095826 0.0953676816 0 0.2018094435 -4.942744481 1.3903589414 0 1.8443358258 -4.3274681338 1.7306625736 Gaussian 16 3-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF11/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_Z CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1613.1246371618 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 -0.0333456937 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.417190 0.000000 3.994471 6.452254 0.000000 3.745939 6.864857 1.405592 0.000000 6.034327 6.443876 6.508848 5.637339 0.000000 3.582185 6.832284 3.648464 2.394243 3.788083 0.000000 3.074539 6.034512 2.232623 1.278810 4.544869 1.511522 0.000000 2.737025 4.545553 2.654517 2.449054 4.417441 2.570665 1.490283 0.000000 4.666617 6.742788 4.554713 3.438882 2.417206 1.513899 2.492937 3.066839 0.000000 1.762229 4.004169 3.466932 3.420778 5.075199 3.364477 2.524947 1.394680 4.012681 0.000000 4.025846 4.015792 3.218648 3.264449 4.192891 3.455749 2.498976 1.398280 3.386582 2.394869 0.000000 5.900989 7.564387 4.927518 3.856726 2.797011 2.538497 3.269232 3.964581 1.395139 5.126902 3.950483 0.000000 4.808482 6.155069 5.479580 4.525673 1.340368 2.531079 3.375890 3.394498 1.395745 4.026026 3.540845 2.387459 0.000000 2.711867 2.717256 4.503170 4.686568 5.500639 4.610515 3.809637 2.437369 4.986072 1.391130 2.791769 6.063105 4.690127 0.000000 4.539603 2.728290 4.307397 4.567169 4.680432 4.673240 3.786251 2.430742 4.484274 2.777511 1.390050 5.086468 4.268561 2.430417 0.000000 3.999227 1.761765 4.828000 5.125927 5.300397 5.123750 4.272951 2.783799 5.156390 2.382982 2.391596 6.018575 4.772047 1.389247 1.390739 0.000000 6.964489 7.808035 6.069522 5.132739 2.405085 3.803724 4.481147 4.882667 2.401423 6.006162 4.545672 1.390759 2.718272 6.727230 5.437204 6.454539 0.000000 6.974528 7.260309 6.737446 5.861102 1.340989 4.249292 4.965068 5.032249 2.737155 5.940722 4.619777 2.394008 2.289192 6.441002 5.222716 6.098189 1.392222 0.000000 5.139628 7.718296 1.434926 2.322284 7.743619 4.715834 3.473823 4.086848 5.666133 4.843377 4.565471 5.832213 6.732253 5.852746 5.617972 6.167028 6.994141 7.833798 0.000000 4.249496 7.874981 3.866768 2.469938 4.522815 1.090878 2.133181 3.476503 2.156345 4.287308 4.353411 2.735445 3.360052 5.597701 5.644721 6.145475 4.091600 4.780775 4.651912 0.000000 2.997975 6.738171 4.243073 3.099743 3.975303 1.093701 2.126927 2.826229 2.143074 3.156048 3.903909 3.399643 2.642528 4.364328 4.935156 5.100516 4.530726 4.713816 5.360729 1.769288 0.000000 4.880736 4.871251 3.276898 3.235432 4.095530 3.532402 2.686571 2.144275 3.226348 3.376112 1.082895 3.396578 3.604168 3.874627 2.143199 3.375238 3.904895 4.200024 4.459325 4.277280 4.231165 0.000000 6.195259 8.212047 4.629164 3.535400 3.881586 2.753561 3.317627 4.291443 2.154723 5.536800 4.359231 1.084591 3.379492 6.590739 5.617821 6.597107 2.157255 3.386548 5.301922 2.581454 3.757454 3.697465 0.000000 4.157133 5.721592 5.627852 4.742758 2.065844 2.730663 3.495786 3.292808 2.149625 3.537041 3.671789 3.376473 1.085747 4.110037 4.222332 4.400473 3.803764 3.259312 6.951659 3.664356 2.415865 4.034813 4.286236 0.000000 2.846367 2.862945 5.318527 5.523900 6.274930 5.389533 4.679070 3.415742 5.851438 2.155537 3.873067 7.010474 5.464511 1.081302 3.411655 2.157571 7.679905 7.314143 6.603534 6.348856 4.970468 4.955926 7.555630 4.734230 0.000000 5.621465 2.873242 5.030932 5.350764 4.955883 5.488095 4.650538 3.411100 5.083795 3.859395 2.152678 5.467568 4.813049 3.409038 1.081894 2.154846 5.585988 5.321331 6.240563 6.426813 5.842697 2.476258 6.008829 4.904523 4.304052 0.000000 7.939164 8.614687 6.641800 5.762240 3.372222 4.694528 5.286871 5.751015 3.394376 6.950203 5.305571 2.160714 3.800742 7.665226 6.184387 7.303749 1.083250 2.150553 7.418661 4.831668 5.501221 4.516836 2.506800 4.885868 8.649331 6.205664 0.000000 7.954577 7.711907 7.704336 6.890499 2.066634 5.333135 6.008362 5.975928 3.821606 6.848552 5.417551 3.383349 3.258948 7.212594 5.844187 6.734388 2.153611 1.084737 8.787858 5.852950 5.769603 4.965674 4.294643 4.125551 8.063329 5.774533 2.482663 0.000000 5.076220 8.359396 2.089806 2.600845 8.232321 4.864787 3.788061 4.574132 6.017149 5.157611 5.299260 6.282648 7.120373 6.262936 6.378651 6.781375 7.542949 8.392857 1.093166 4.647746 5.382890 5.291555 5.715089 7.260054 6.905999 7.099475 8.007718 9.395001 0.000000 5.566201 7.602215 2.017095 3.233794 8.425892 5.604551 4.241927 4.543131 6.495951 5.166928 4.864926 6.678509 7.460925 5.978567 5.712470 6.201955 7.760813 8.536418 1.089931 5.653577 6.199983 4.821717 6.205747 7.634616 6.676509 6.259011 8.170512 9.448821 1.786550 0.000000 5.949912 8.304290 2.090031 2.603436 7.723962 4.872792 3.795095 4.563395 5.643312 5.532182 4.856873 5.545999 6.813189 6.561347 5.990874 6.735957 6.646084 7.627765 1.093095 4.680790 5.678803 4.503473 4.869656 7.194077 7.399155 6.494692 6.925287 8.540288 1.793159 1.786691 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3267300 0.2509575 0.1837689 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 865 RedAO= T EigKep= 1.11D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 7.07D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 973 973 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06269623991 -1646.11873150232 -0.056035262409 -1646.11869854391 0.000032958406 -1646.11907944202 -0.000380898111 -1646.11911195223 -0.000032510208 -1646.11911478397 -0.000002831738 -1646.11911503929 -0.000000255325 -1646.11911505639 -0.000000017103 -1646.11911505788 -0.000000001481 -1646.11911505766 0.000000000214 -1646.11911505774 -0.000000000080 -1646.11911505751 0.000000000228 -1646.11911506 12 1.640535855728e+03 -7.102308303214e+03 2.202554340738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678560390 LenY= 3677600970 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. PT15775.800S Fri Dec 3 11:51:44 2021 GINC-FLEROVIO PAULAPLA 03-Dec-2021 0 Single Point pyrifenox_Z CONF11water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1191151 RMSD=5.611e-09 Dipole=1.1655943,-0.8368248,0.9406558 Quadrupole=1.1611452,-6.8825494,5.7214042,0.0330387,5.3925921,-0.070856 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.6997193896 -1.2725966736 -2.696186855 0 -4.3200928704 1.1107824677 0.5531747646 0 0.5569113522 -3.1132097829 0.6187521731 0 1.5935683242 -2.3414178789 0.0661505998 0 1.7450391288 3.2830489982 0.4154616584 0 2.2190639975 -0.239515065 -0.894660098 0 1.2019232213 -1.1749811526 -0.2822657711 0 -0.1820807683 -0.660987999 -0.0790714612 0 2.3952296542 1.0008774202 -0.0447875954 0 -1.1167115859 -0.619583375 -1.1134231156 0 -0.5541478582 -0.1421996416 1.1649586551 0 3.2254151184 1.0038305056 1.0764599223 0 1.6800429922 2.1666261266 -0.3234300258 0 -2.3886133396 -0.0838834757 -0.9386833613 0 -1.8165172488 0.4012588304 1.3730841632 0 -2.7161590028 0.4227408813 0.3127364914 0 3.3078550522 2.1543105711 1.853511975 0 2.550450709 3.2636481786 1.4874626297 0 1.0575217226 -4.4095708192 0.9763149416 0 3.1666884798 -0.7681825571 -1.006609905 0 1.8686929893 0.0471128177 -1.8902838828 0 0.1628158108 -0.15693055 1.9763822105 0 3.7940001 0.1173412623 1.3356606657 0 1.021402604 2.1971259849 -1.1860481321 0 -3.0986489098 -0.0646367148 -1.753970123 0 -2.0905439043 0.8035458367 2.3392983978 0 3.9443586072 2.1957764303 2.7290546742 0 2.5917139143 4.1729847519 2.0774283616 0 1.4325514316 -4.9371095826 0.0953676816 0 0.2018094435 -4.942744481 1.3903589414 0 1.8443358258 -4.3274681338 1.7306625736