Gaussian 16 GINC-CIBELES2-318 PAULAPLA Optimization pyrifenox_E CONF38 water EM64L-G16RevC.01 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873758/Gau-28365.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873758/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF38/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_E CONF38 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7296 1.7275 1.3625 1.4166 1.2728 1.3273 1.3286 1.5055 1.5052 1.0907 1.0886 1.4812 1.3907 1.3915 1.3895 1.39 1.385 1.3844 1.0816 1.385 1.0829 1.0853 1.3854 1.0808 1.3849 1.0807 1.3857 1.081 1.0836 1.0879 1.0917 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 110.0697 113.651 117.479 107.8329 109.4954 111.6791 109.5404 111.0486 107.2311 127.0558 115.4562 117.0371 122.4488 119.6616 117.845 121.8137 120.62 117.4519 119.5914 118.4441 121.9487 121.5908 119.2056 119.2014 118.9977 120.4943 120.5075 124.1903 116.2783 119.5309 118.4016 120.6499 120.9472 118.7757 120.2284 120.9952 118.962 119.6 121.4377 118.5842 121.1133 120.3015 123.2947 116.5565 120.1488 106.1185 111.7564 111.8188 108.898 108.9158 109.2213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 179.1079 178.7675 60.1914 -62.6009 3.0514 175.0606 0.176 179.9032 -0.3821 179.7027 100.1283 -71.7707 -140.7536 47.3474 -22.1402 165.9608 -78.3344 97.678 162.5761 -21.4115 44.3218 -139.6657 113.5302 -68.9526 -73.6247 103.8925 -3.8735 177.595 178.5664 0.035 -177.6597 1.7947 -0.0292 179.4252 176.3995 -3.372 0.2663 -179.5052 -176.3076 3.9735 -0.1258 -179.8446 -178.6995 0.8944 -0.1518 179.4421 0.1411 179.8386 -179.3134 0.3842 -0.4572 179.9025 179.3143 -0.326 -179.9109 0.2678 0.4964 -179.3249 179.9165 -0.2633 0.2214 -179.9584 0.5319 -179.5559 -179.8249 0.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 506 A 814 525 1613.9876155322 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.10D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.26D-07 NBFU= 504 Berny optimization. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00660 0.00791 0.01451 0.01573 0.01733 0.01778 0.01874 0.02131 0.02214 0.02248 0.02263 0.02277 0.02280 0.02284 0.02287 0.02294 0.02305 0.02321 0.02386 0.02436 0.02597 0.02949 0.04985 0.05612 0.06426 0.09524 0.10223 0.10780 0.12640 0.14464 0.15619 0.15902 0.15977 0.16001 0.16004 0.16017 0.16036 0.16040 0.16534 0.18373 0.19069 0.22010 0.22349 0.22759 0.23180 0.23534 0.23850 0.24120 0.24820 0.24998 0.25096 0.25602 0.28730 0.29129 0.31638 0.32082 0.32680 0.34500 0.34608 0.34703 0.34860 0.35057 0.35364 0.35415 0.35534 0.35781 0.35809 0.35888 0.35906 0.35983 0.36971 0.40909 0.43373 0.43567 0.44381 0.45859 0.46240 0.47636 0.47746 0.48139 0.48498 0.49406 0.51960 0.57107 0.58854 0.82984 -4.28047222e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.33114 3.32898 2.65007 2.71190 2.41908 2.53212 2.53539 2.86420 2.86407 2.06106 2.05847 2.81319 2.64296 2.64362 2.63792 2.64070 2.62707 2.62864 2.04628 2.62950 2.04820 2.05170 2.62801 2.04360 2.62630 2.04452 2.63001 2.04728 2.05029 2.05998 2.06578 2.06595 1.91413 1.96865 2.04635 1.90813 1.89903 1.92069 1.91178 1.93015 1.89373 2.19947 2.01853 2.06085 2.13770 2.08891 2.05530 2.12908 2.10108 2.05234 2.09273 2.05818 2.13190 2.12152 2.07364 2.08791 2.07728 2.09713 2.10878 2.16648 2.03091 2.08580 2.06031 2.10816 2.11470 2.07007 2.10502 2.10807 2.07208 2.08388 2.12723 2.07292 2.11389 2.09638 2.15100 2.03239 2.09979 1.83761 1.93242 1.93404 1.91787 1.91774 1.92255 3.09404 3.12712 1.05522 -1.08348 0.02181 3.06091 0.00055 3.13913 -0.00429 3.14003 1.60963 -1.42725 -2.58629 0.66002 -0.51353 2.73278 -1.57576 1.52517 2.62804 -0.55422 0.54169 -2.64057 1.98700 -1.21000 -1.24852 1.83767 -0.08596 3.08552 3.11002 -0.00168 -3.08580 0.03928 0.00298 3.12806 3.10417 -0.03618 0.00216 -3.13819 -3.10224 0.04245 0.00044 -3.13806 -3.11643 0.01815 -0.00416 3.13041 0.00162 3.13587 -3.12333 0.01092 -0.00559 3.13656 3.13475 -0.00629 -3.13564 0.00904 0.01300 -3.12551 3.13687 -0.00783 0.00263 3.14112 0.00689 -3.13753 -3.13525 0.00352 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00007 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00011 -0.00005 -0.00005 -0.00004 -0.00002 0.00009 -0.00003 -0.00004 0.00002 -0.00000 -0.00008 -0.00019 -0.00005 -0.00017 -0.00006 -0.00018 -0.00021 -0.00013 -0.00023 -0.00015 -0.00021 -0.00014 -0.00020 -0.00020 -0.00010 -0.00010 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00002 -0.00001 -0.00003 0.00008 0.00002 0.00000 -0.00005 -0.00005 -0.00004 0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 -0.00006 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00002 0.00001 0.00002 0.00005 0.00007 -0.00002 -0.00000 0.00008 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00000 -0.00003 0.00003 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00005 0.00002 0.00002 0.00002 0.00005 -0.00003 0.00005 0.00002 -0.00004 -0.00003 -0.00014 -0.00005 -0.00017 -0.00008 -0.00014 -0.00005 0.00008 0.00000 0.00012 0.00005 0.00006 -0.00002 -0.00006 -0.00003 -0.00014 -0.00011 0.00012 0.00007 0.00009 0.00004 -0.00007 -0.00002 -0.00004 0.00001 -0.00010 -0.00002 -0.00002 0.00005 0.00006 0.00009 -0.00002 0.00001 -0.00006 -0.00006 -0.00001 -0.00001 0.00001 0.00002 -0.00005 -0.00004 0.00003 0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00003 -0.00004 -0.00001 0.00003 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00007 0.00004 0.00004 -0.00004 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00006 -0.00003 -0.00003 -0.00002 0.00003 0.00006 0.00002 -0.00002 -0.00003 -0.00003 -0.00022 -0.00025 -0.00022 -0.00024 -0.00020 -0.00023 -0.00013 -0.00013 -0.00011 -0.00011 -0.00015 -0.00015 -0.00026 -0.00023 -0.00024 -0.00021 0.00015 0.00010 0.00013 0.00007 -0.00007 -0.00004 -0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00000 0.00005 -0.00008 -0.00008 -0.00003 -0.00003 -0.00001 -0.00000 -0.00005 -0.00003 0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00006 0.00005 0.00005 0.00004 0.00001 0.00001 0.00004 0.00005 3.33111 3.32896 2.65011 2.71186 2.41907 2.53215 2.53541 2.86420 2.86406 2.06107 2.05848 2.81319 2.64298 2.64359 2.63794 2.64068 2.62706 2.62864 2.04628 2.62950 2.04820 2.05170 2.62802 2.04361 2.62631 2.04453 2.63002 2.04728 2.05029 2.05998 2.06578 2.06596 1.91412 1.96864 2.04633 1.90816 1.89899 1.92067 1.91178 1.93013 1.89378 2.19945 2.01851 2.06088 2.13763 2.08895 2.05534 2.12904 2.10112 2.05235 2.09274 2.05821 2.13186 2.12151 2.07365 2.08791 2.07728 2.09711 2.10880 2.16648 2.03090 2.08581 2.06034 2.10814 2.11468 2.07008 2.10503 2.10806 2.07208 2.08389 2.12721 2.07291 2.11389 2.09638 2.15101 2.03237 2.09980 1.83761 1.93244 1.93407 1.91786 1.91773 1.92252 3.09411 3.12709 1.05519 -1.08350 0.02184 3.06097 0.00057 3.13911 -0.00431 3.14000 1.60941 -1.42749 -2.58651 0.65978 -0.51373 2.73255 -1.57589 1.52504 2.62793 -0.55433 0.54153 -2.64072 1.98674 -1.21023 -1.24876 1.83746 -0.08581 3.08562 3.11015 -0.00161 -3.08587 0.03924 0.00293 3.12805 3.10415 -0.03618 0.00214 -3.13819 -3.10224 0.04250 0.00044 -3.13801 -3.11651 0.01806 -0.00419 3.13038 0.00161 3.13587 -3.12337 0.01089 -0.00557 3.13654 3.13475 -0.00632 -3.13568 0.00900 0.01295 -3.12554 3.13693 -0.00777 0.00269 3.14116 0.00690 -3.13751 -3.13521 0.00356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001526 0.000448 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.605061e-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 1.7628 1.7616 1.4024 1.4351 1.2801 1.3399 1.3417 1.5157 1.5156 1.0907 1.0893 1.4887 1.3986 1.3989 1.3959 1.3974 1.3902 1.391 1.0828 1.3915 1.0839 1.0857 1.3907 1.0814 1.3898 1.0819 1.3917 1.0834 1.085 1.0901 1.0932 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.6716 112.7953 117.2471 109.3281 108.8062 110.0476 109.5367 110.5895 108.5028 126.0201 115.6531 118.0781 122.4812 119.6859 117.7601 121.9873 120.3832 117.5904 119.9046 117.9252 122.1489 121.5542 118.8109 119.6282 119.0191 120.1565 120.8243 124.1299 116.3624 119.5075 118.0472 120.7884 121.1632 118.6066 120.6086 120.7834 118.7213 119.3973 121.8812 118.7693 121.1171 120.1136 123.2432 116.4473 120.3093 105.2872 110.7197 110.8124 109.8856 109.8782 110.1539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 177.2757 179.1707 60.4596 -62.0787 1.2494 175.3773 0.0314 179.8588 -0.2455 179.9107 92.225 -81.7752 -148.1833 37.8166 -29.4232 156.5766 -90.2843 87.3859 150.5754 -31.7544 31.0363 -151.2935 113.8467 -69.3277 -71.5347 105.2908 -4.9253 176.7874 178.1911 -0.0962 -176.8032 2.2508 0.1709 179.2248 177.856 -2.0728 0.1237 -179.8051 -177.7455 2.4322 0.0249 -179.7974 -178.5581 1.0398 -0.2384 179.3595 0.0929 179.6722 -178.9534 0.6259 -0.3202 179.7116 179.6081 -0.3602 -179.6591 0.5177 0.7446 -179.0786 179.7295 -0.4485 0.1509 179.9729 0.395 -179.7671 -179.6365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0337537224 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.358456 0.000000 4.723346 7.984148 0.000000 3.840323 6.655095 1.362520 0.000000 6.082228 6.684754 5.823283 5.426614 0.000000 3.426562 6.778763 2.727796 2.489166 3.761196 0.000000 3.051543 5.987848 2.206363 1.272839 4.467974 1.505467 0.000000 2.702081 4.507657 3.564351 2.331258 4.451501 2.547085 1.481196 0.000000 4.600960 6.840928 3.533546 3.326947 2.401539 1.505217 2.433111 3.095033 0.000000 1.729619 3.968648 4.578372 3.387130 5.172371 3.281172 2.517628 1.390701 4.029005 0.000000 3.981896 3.976264 4.254299 3.027602 4.264938 3.490709 2.483995 1.391512 3.489558 2.382882 0.000000 5.805777 7.736713 3.510184 3.626781 2.779708 2.530114 3.169688 3.995537 1.389496 5.145641 4.100866 0.000000 4.838540 6.291329 4.838919 4.404854 1.327350 2.515743 3.330793 3.429777 1.389963 4.098486 3.603828 2.375588 0.000000 2.681751 2.687303 5.862976 4.597528 5.673054 4.538623 3.794113 2.427082 5.041690 1.384999 2.774086 6.144385 4.805868 0.000000 4.496044 2.695473 5.607753 4.333014 4.845235 4.691883 3.768479 2.423057 4.613201 2.766763 1.384409 5.285110 4.382861 2.416343 0.000000 3.965875 1.727514 6.275112 4.959028 5.508016 5.101775 4.260445 2.780152 5.265499 2.379709 2.383337 6.181917 4.910391 1.385433 1.384872 0.000000 6.909605 8.070423 4.795125 4.836598 2.388824 3.787340 4.369007 4.918718 2.390571 6.060533 4.698287 1.385013 2.701791 6.865632 5.678922 6.679414 0.000000 6.977495 7.551121 5.780334 5.578908 1.328562 4.224024 4.860942 5.066647 2.721616 6.024593 4.733983 2.382216 2.270318 6.614679 5.445176 6.338701 1.385708 0.000000 5.760907 8.793810 1.416579 2.277684 7.061036 4.141342 3.434844 4.604766 4.861419 5.605469 5.123552 4.619455 6.164438 6.812409 6.414094 7.141977 5.779386 6.876196 0.000000 2.815017 6.544045 3.636276 3.264604 3.939482 1.090712 2.133560 2.724935 2.133911 2.982887 3.826664 3.397028 2.616121 4.177592 4.822326 4.946405 4.517294 4.684939 5.029364 0.000000 3.996108 7.815938 2.395712 2.702788 4.491341 1.088592 2.159227 3.466193 2.151215 4.168427 4.437634 2.760409 3.331264 5.491312 5.699001 6.122411 4.104574 4.769162 3.763823 1.754460 0.000000 4.840133 4.827768 3.996505 2.951387 4.103173 3.616145 2.674609 2.138945 3.341009 3.365178 1.081642 3.578265 3.629069 3.855694 2.132529 3.362590 4.053341 4.265372 4.757539 4.208716 4.449289 0.000000 6.053318 8.361277 2.845853 3.314288 3.862552 2.755058 3.220543 4.317524 2.151830 5.528004 4.520777 1.082869 3.368836 6.640941 5.814896 6.741054 2.147931 3.371873 3.795596 3.769318 2.635483 3.921610 0.000000 4.239145 5.784373 5.289388 4.707893 2.053094 2.715434 3.491194 3.322306 2.144024 3.614499 3.682240 3.364850 1.085267 4.204169 4.260685 4.479517 3.786745 3.238941 6.656323 2.376463 3.618176 4.009472 4.277067 0.000000 2.822429 2.838594 6.696496 5.471132 6.470527 5.296048 4.663895 3.404435 5.896572 2.147669 3.854832 7.078181 5.590001 1.080775 3.397058 2.151164 7.817373 7.503308 7.639865 4.767008 6.196236 4.936454 7.582605 4.847060 0.000000 5.576722 2.853365 6.296956 5.074639 5.128379 5.524679 4.626015 3.398864 5.230583 3.847442 2.142644 5.708911 4.925724 3.397410 1.080693 2.151090 5.880790 5.580723 7.003166 5.743297 6.517930 2.456225 6.258602 4.925794 4.292955 0.000000 7.866472 8.910117 5.229361 5.426545 3.354894 4.677466 5.163031 5.784331 3.381273 7.000061 5.469415 2.152737 3.782049 7.808554 6.449329 7.546594 1.081043 2.144874 6.015015 5.490071 4.852993 4.683257 2.493360 4.866600 8.791098 6.540100 0.000000 7.975830 8.057470 6.781147 6.579078 2.055812 5.306472 5.898815 6.010363 3.804886 6.947011 5.525717 3.370096 3.239093 7.413876 6.079917 7.003790 2.145344 1.083551 7.810206 5.738789 5.841162 5.009436 4.277617 4.103084 8.290356 6.052937 2.475361 0.000000 6.521426 9.802760 2.011477 3.191272 7.492372 4.613855 4.210573 5.506818 5.269414 6.503123 6.057664 4.869379 6.636453 7.761707 7.385383 8.128656 5.999134 7.201291 1.087943 5.514198 4.011936 5.635671 3.906945 7.194103 8.574469 7.963961 6.118144 8.111860 0.000000 6.312017 8.663195 2.084471 2.571857 7.081770 4.628692 3.768887 4.741007 5.094331 5.870476 4.961244 4.679624 6.330989 6.956365 6.195111 7.076776 5.664738 6.775620 1.091724 5.586670 4.426991 4.425408 3.879594 6.908798 7.858741 6.634495 5.785270 7.627027 1.773375 0.000000 5.591899 8.813334 2.085318 2.591380 7.812883 4.641257 3.774865 4.799329 5.575626 5.600974 5.430660 5.526997 6.823951 6.773154 6.629142 7.206019 6.734127 7.753022 1.091849 5.381218 4.296739 5.231070 4.780026 7.181020 7.506528 7.278402 7.039532 8.715029 1.773673 1.780126 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3738625 0.2244227 0.1742596 0 0 0 0 0 0 0 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 5.414612 0.000000 4.774821 8.082800 0.000000 3.880061 6.721788 1.402359 0.000000 6.374155 7.082351 5.620419 5.329566 0.000000 3.449960 6.843739 2.715735 2.493585 3.786740 0.000000 3.091203 6.037261 2.235258 1.280121 4.462476 1.515672 0.000000 2.742568 4.550248 3.608518 2.346251 4.597802 2.576321 1.488677 0.000000 4.748626 7.118750 3.398326 3.302399 2.418529 1.515599 2.472834 3.258922 0.000000 1.762765 4.005008 4.626571 3.410351 5.440699 3.301803 2.531492 1.398594 4.211152 0.000000 4.028403 4.015567 4.309980 3.049991 4.388675 3.535954 2.497195 1.398946 3.686438 2.394937 0.000000 5.957062 8.264525 3.374212 3.719890 2.798648 2.546984 3.326216 4.328607 1.395929 5.438817 4.581092 0.000000 5.071604 6.494151 4.662494 4.286457 1.339939 2.528267 3.280525 3.483424 1.397397 4.269073 3.598814 2.389189 0.000000 2.708366 2.718797 5.922635 4.630163 6.021817 4.567052 3.813743 2.440879 5.263183 1.390185 2.790594 6.518391 5.014888 0.000000 4.540993 2.727323 5.673241 4.364952 5.072226 4.738410 3.787099 2.434876 4.843811 2.778787 1.391014 5.808316 4.445156 2.430448 0.000000 3.998626 1.761618 6.336952 4.989785 5.833025 5.135598 4.275916 2.788644 5.501531 2.384260 2.391150 6.648592 5.064206 1.390686 1.389776 0.000000 7.129360 8.751844 4.617797 4.900175 2.405053 3.810226 4.511834 5.284836 2.401943 6.424217 5.233914 1.391472 2.718222 7.345390 6.311761 7.269252 0.000000 7.260475 8.180922 5.573528 5.556725 1.341673 4.252188 4.935939 5.353908 2.738471 6.379476 5.112705 2.395250 2.289466 7.086381 5.950148 6.870696 1.391742 0.000000 5.806207 8.921656 1.435074 2.319692 6.851877 4.147316 3.475027 4.663936 4.752307 5.663783 5.205872 4.516364 5.993164 6.888245 6.510073 7.229548 5.615053 6.665858 0.000000 2.864035 6.506643 3.679704 3.289281 3.988869 1.090666 2.133687 2.691274 2.142934 2.956266 3.777542 3.382552 2.663760 4.136162 4.763126 4.884743 4.516996 4.713449 5.087645 0.000000 3.886846 7.838397 2.387781 2.693142 4.539706 1.089298 2.148434 3.456275 2.155175 4.110040 4.481575 2.707848 3.381967 5.447331 5.734563 6.113989 4.074336 4.782146 3.762831 1.769234 0.000000 4.884026 4.871038 4.044733 2.965372 4.091840 3.659706 2.680634 2.142352 3.496598 3.375877 1.082846 4.092771 3.509372 3.873374 2.144008 3.374673 4.601909 4.568780 4.839854 4.158011 4.526945 0.000000 6.138838 8.916115 2.784634 3.519021 3.882506 2.765591 3.439192 4.689557 2.154884 5.810147 5.082887 1.083863 3.380718 7.005770 6.404207 7.233343 2.157903 3.387107 3.781927 3.730281 2.529146 4.575499 0.000000 4.476930 5.709239 5.126114 4.524692 2.065480 2.723367 3.351540 3.177868 2.150819 3.648064 3.377702 3.378014 1.085715 4.230933 3.991676 4.358166 3.803679 3.259665 6.488422 2.457444 3.699402 3.604090 4.287397 0.000000 2.839777 2.864674 6.754643 5.504108 6.864571 5.319812 4.684316 3.419121 6.115336 2.154335 3.871975 7.419487 5.841810 1.081424 3.411510 2.158697 8.276201 7.988550 7.710831 4.735283 6.130720 4.954775 7.892893 4.966800 0.000000 5.622849 2.872705 6.370932 5.113068 5.327372 5.579465 4.649738 3.414434 5.465289 3.860694 2.153607 6.287897 4.952035 3.409598 1.081915 2.154323 6.592384 6.124659 7.114165 5.682483 6.580091 2.477263 6.930394 4.595212 4.304532 0.000000 8.081696 9.718313 5.068294 5.544454 3.372482 4.702444 5.346300 6.210122 3.394660 7.404045 6.115649 2.160556 3.800824 8.350886 7.213028 8.239791 1.083376 2.150257 5.865300 5.481297 4.805155 5.379622 2.506737 4.885912 9.301388 7.424581 0.000000 8.287152 8.784910 6.561965 6.555856 2.067336 5.336180 5.977133 6.313994 3.823152 7.334074 5.928608 3.384784 3.259255 7.940725 6.640594 7.604037 2.153646 1.084967 7.577181 5.769513 5.855001 5.327502 4.295458 4.125905 8.840599 6.670004 2.482839 0.000000 6.556660 9.922188 2.018082 3.231463 7.221280 4.607037 4.245063 5.559082 5.107023 6.552864 6.134073 4.640208 6.432046 7.828030 7.474748 8.207613 5.688771 6.880833 1.090094 5.569217 4.015661 5.714488 3.723973 7.029306 8.635316 8.070251 5.781355 7.755587 0.000000 6.355970 8.794717 2.089136 2.592259 6.848835 4.641412 3.798869 4.794469 5.008580 5.924785 5.042156 4.679403 6.130064 7.031660 6.293278 7.166311 5.591477 6.591839 1.093161 5.627177 4.454727 4.509406 4.048980 6.671278 7.929310 6.751319 5.772945 7.419853 1.787168 0.000000 5.594241 8.921739 2.090341 2.606534 7.635208 4.608861 3.783177 4.828490 5.462418 5.627291 5.489919 5.421149 6.668640 6.820847 6.705262 7.271303 6.590136 7.576937 1.093252 5.411564 4.217391 5.293383 4.730487 7.026042 7.548429 7.372875 6.908019 8.523379 1.787161 1.792687 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3920476 0.2045283 0.1631869 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1595.2745923765 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 -0.0331167026 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 1594.8068963349 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 -0.0331486541 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 1593.7263535931 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 -0.0331685893 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 1593.4765137109 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 -0.0331482408 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 1593.5554119490 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 -0.0331808776 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 1593.0193087928 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 -0.0332508760 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 1592.6951433294 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 -0.0332292523 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 1592.4931381105 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 -0.0332228361 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 1592.1971506927 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 -0.0332341593 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 1592.0831656539 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 -0.0332387564 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 1591.9081428509 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 -0.0332417600 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 1591.7311387945 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 -0.0332453318 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 1591.7268315825 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 -0.0332436009 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= 1.21D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.45D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.63711083108 -1645.82072838397 -0.183617552888 -1646.03419820550 -0.213469821532 -1646.04683031522 -0.012632109720 -1646.05461537287 -0.007785057644 -1646.05513004140 -0.000514668529 -1646.05516486233 -0.000034820931 -1646.05516871209 -0.000003849767 -1646.05516904567 -0.000000333573 -1646.05516906259 -0.000000016923 -1646.05516906637 -0.000000003776 -1646.05516906661 -0.000000000243 -1646.05516906659 0.000000000019 -1646.05516906673 -0.000000000136 -1646.05516906676 -0.000000000029 -1646.05516907 15 1.641326439492e+03 -7.104164928572e+03 2.202821993140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.48408050e+00 -5.79866098e-01 -7.64380178e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004757684 -0.001913502 0.014583422 -0.015064914 -0.002828476 -0.001949425 0.016079785 0.010471045 0.003689557 -0.011171076 -0.012652468 -0.004809389 -0.010907486 0.006150686 0.000482553 0.002829499 0.002014915 0.005461724 -0.007716295 0.004652990 0.003652371 0.001515723 -0.000886269 -0.001207954 0.000977150 0.000430178 0.001433536 -0.003167339 0.000848977 -0.005441613 0.001668646 0.000884611 -0.004983485 0.005139261 -0.001279117 -0.001513465 -0.002288651 -0.004607011 0.009115909 -0.003020678 -0.001174221 0.003895049 -0.000804247 0.000559247 -0.004841415 0.007534805 0.001547147 0.001124229 0.003136134 0.000252198 -0.003120792 0.001988283 0.005512347 -0.008940164 0.009873250 -0.007692585 -0.004681600 -0.001016781 -0.000603330 -0.000207282 0.001172880 -0.001456409 -0.001462706 0.001200875 0.000491659 -0.000247747 0.000773133 -0.001057296 0.000456735 -0.000252346 -0.000829784 0.000630809 -0.000386528 -0.000254839 0.000518575 -0.001038439 -0.000085210 -0.000705441 0.000862996 0.000551148 -0.001247201 -0.000295001 0.000922892 -0.001000355 0.001213478 0.001671257 0.000757550 -0.001985189 0.001052682 -0.001399953 -0.001608612 -0.000693462 0.001957968 0.016079785 0.004794326 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05869626329 -1646.05869977625 -0.000003512967 -1646.05869976603 0.000000010227 -1646.05869983517 -0.000000069145 -1646.05869983699 -0.000000001815 -1646.05869983734 -0.000000000352 -1646.05869983730 0.000000000036 -1646.05869983737 -0.000000000063 -1646.05869983731 0.000000000060 -1646.05869984 9 1.640792762242e+03 -7.059216489025e+03 2.180663971497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79645.200S Mon Nov 22 07:36:18 2021 1.40527801e+00 -7.17600314e-01 -5.21228735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0586998 4.772E-9 6.117E-6 5.6373421,-9.1683777,3.5310357,4.1829702,-5.6629071,0.1340857 C01 [X(C14H12Cl2N2O1)] 1.5995257 -0.0557242 -0.4470439 -0.000002945 -0.000000793 -0.000004423 0.000003620 -0.000006464 -0.000005190 0.000014637 0.000000651 -0.000000299 -0.000008377 0.000001261 -0.000000137 -0.000014476 0.000009096 -0.000002546 0.000004974 0.000003771 -0.000003728 -0.000000927 -0.000003829 0.000010352 -0.000006271 -0.000002240 -0.000025716 -0.000013692 0.000003627 0.000007058 0.000003957 -0.000007081 0.000017264 0.000006947 0.000001730 0.000004730 0.000006127 0.000004398 -0.000000558 0.000004184 -0.000012751 0.000007916 0.000007162 -0.000001148 -0.000012754 0.000006545 -0.000001953 -0.000003091 -0.000006248 -0.000005599 -0.000002729 0.000000624 0.000000131 0.000002536 0.000003383 0.000001259 -0.000000948 -0.000005002 0.000013197 0.000007299 -0.000006601 -0.000002454 -0.000001020 -0.000000498 -0.000000389 -0.000000868 0.000002687 -0.000000449 -0.000001117 -0.000002612 0.000001902 0.000003671 -0.000001366 -0.000000292 -0.000001370 -0.000001266 -0.000006167 -0.000001828 0.000001127 -0.000002035 -0.000004468 -0.000001149 0.000003936 0.000004353 -0.000003434 0.000000218 0.000002895 0.000002272 0.000005810 0.000003273 0.000003203 0.000002430 -0.000000057 0.000003413 0.000000224 0.000001501 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-318 PAULAPLA Optimization pyrifenox_E CONF38 water EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_E CONF38 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF38/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 1.7628 1.7616 1.4024 1.4351 1.2801 1.3399 1.3417 1.5157 1.5156 1.0907 1.0893 1.4887 1.3986 1.3989 1.3959 1.3974 1.3902 1.391 1.0828 1.3915 1.0839 1.0857 1.3907 1.0814 1.3898 1.0819 1.3917 1.0834 1.085 1.0901 1.0932 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.6716 112.7953 117.2471 109.3281 108.8062 110.0476 109.5367 110.5895 108.5028 126.0201 115.6531 118.0781 122.4812 119.6859 117.7601 121.9873 120.3832 117.5904 119.9046 117.9252 122.1489 121.5542 118.8109 119.6282 119.0191 120.1565 120.8243 124.1299 116.3624 119.5075 118.0472 120.7884 121.1632 118.6066 120.6086 120.7834 118.7213 119.3973 121.8812 118.7693 121.1171 120.1136 123.2432 116.4473 120.3093 105.2872 110.7197 110.8124 109.8856 109.8782 110.1539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 177.2757 179.1707 60.4596 -62.0787 1.2494 175.3773 0.0314 179.8588 -0.2455 179.9107 92.225 -81.7752 -148.1833 37.8166 -29.4232 156.5766 -90.2843 87.3859 150.5754 -31.7544 31.0363 -151.2935 113.8467 -69.3277 -71.5347 105.2908 -4.9253 176.7874 178.1911 -0.0962 -176.8032 2.2508 0.1709 179.2248 177.856 -2.0728 0.1237 -179.8051 -177.7455 2.4322 0.0249 -179.7974 -178.5581 1.0398 -0.2384 179.3595 0.0929 179.6722 -178.9534 0.6259 -0.3202 179.7116 179.6081 -0.3602 -179.6591 0.5177 0.7446 -179.0786 179.7295 -0.4485 0.1509 179.9729 0.395 -179.7671 -179.6365 0.2014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00362 0.00466 0.00600 0.01293 0.01471 0.01551 0.01683 0.01695 0.01723 0.01895 0.02038 0.02186 0.02425 0.02474 0.02489 0.02762 0.02777 0.02961 0.03015 0.03365 0.03485 0.03826 0.04865 0.05453 0.06014 0.07997 0.08310 0.08359 0.10807 0.11224 0.11681 0.11901 0.12229 0.12353 0.12780 0.12970 0.13267 0.15239 0.15388 0.17148 0.17500 0.17732 0.18074 0.18456 0.18535 0.18611 0.19148 0.19423 0.19661 0.20687 0.22417 0.22790 0.23784 0.24886 0.25312 0.27881 0.28578 0.29523 0.31333 0.32305 0.33181 0.33317 0.33931 0.34176 0.34587 0.34988 0.35202 0.35402 0.35913 0.35999 0.36111 0.36317 0.36494 0.37894 0.41653 0.41710 0.43117 0.43636 0.46242 0.46634 0.47090 0.48822 0.48946 0.50514 0.53481 0.89331 Angle between quadratic step and forces= 82.51 degrees. 1 2 0.00146016 0.00000061 0.00000036 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.33114 3.32898 2.65007 2.71190 2.41908 2.53212 2.53539 2.86420 2.86407 2.06106 2.05847 2.81319 2.64296 2.64362 2.63792 2.64070 2.62707 2.62864 2.04628 2.62950 2.04820 2.05170 2.62801 2.04360 2.62630 2.04452 2.63001 2.04728 2.05029 2.05998 2.06578 2.06595 1.91413 1.96865 2.04635 1.90813 1.89903 1.92069 1.91178 1.93015 1.89373 2.19947 2.01853 2.06085 2.13770 2.08891 2.05530 2.12908 2.10108 2.05234 2.09273 2.05818 2.13190 2.12152 2.07364 2.08791 2.07728 2.09713 2.10878 2.16648 2.03091 2.08580 2.06031 2.10816 2.11470 2.07007 2.10502 2.10807 2.07208 2.08388 2.12723 2.07292 2.11389 2.09638 2.15100 2.03239 2.09979 1.83761 1.93242 1.93404 1.91787 1.91774 1.92255 3.09404 3.12712 1.05522 -1.08348 0.02181 3.06091 0.00055 3.13913 -0.00429 3.14003 1.60963 -1.42725 -2.58629 0.66002 -0.51353 2.73278 -1.57576 1.52517 2.62804 -0.55422 0.54169 -2.64057 1.98700 -1.21000 -1.24852 1.83767 -0.08596 3.08552 3.11002 -0.00168 -3.08580 0.03928 0.00298 3.12806 3.10417 -0.03618 0.00216 -3.13819 -3.10224 0.04245 0.00044 -3.13806 -3.11643 0.01815 -0.00416 3.13041 0.00162 3.13587 -3.12333 0.01092 -0.00559 3.13656 3.13475 -0.00629 -3.13564 0.00904 0.01300 -3.12551 3.13687 -0.00783 0.00263 3.14112 0.00689 -3.13753 -3.13525 0.00352 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 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-0.00003 0.00000 0.00012 -0.00001 -0.00003 -0.00003 -0.00001 -0.00087 -0.00098 -0.00086 -0.00097 -0.00085 -0.00096 -0.00081 -0.00073 -0.00080 -0.00072 -0.00085 -0.00077 -0.00035 -0.00025 -0.00025 -0.00015 0.00026 0.00021 0.00016 0.00011 -0.00015 -0.00012 -0.00006 -0.00003 0.00003 0.00003 -0.00004 -0.00005 -0.00003 -0.00001 0.00005 0.00007 -0.00011 -0.00012 -0.00006 -0.00006 -0.00003 -0.00001 -0.00006 -0.00004 0.00001 -0.00003 0.00001 -0.00002 -0.00006 -0.00004 -0.00005 -0.00004 0.00010 0.00009 0.00008 0.00006 0.00003 0.00001 0.00006 0.00005 3.33111 3.32896 2.65010 2.71186 2.41907 2.53215 2.53541 2.86420 2.86407 2.06106 2.05848 2.81319 2.64299 2.64359 2.63794 2.64069 2.62706 2.62865 2.04628 2.62950 2.04820 2.05170 2.62802 2.04361 2.62630 2.04453 2.63001 2.04728 2.05029 2.05998 2.06578 2.06596 1.91413 1.96862 2.04633 1.90819 1.89899 1.92065 1.91178 1.93012 1.89378 2.19942 2.01850 2.06093 2.13759 2.08899 2.05534 2.12905 2.10111 2.05235 2.09273 2.05822 2.13186 2.12150 2.07365 2.08792 2.07727 2.09711 2.10880 2.16648 2.03089 2.08582 2.06033 2.10815 2.11468 2.07008 2.10503 2.10805 2.07207 2.08389 2.12722 2.07291 2.11389 2.09638 2.15101 2.03237 2.09980 1.83761 1.93244 1.93406 1.91786 1.91773 1.92252 3.09405 3.12708 1.05518 -1.08351 0.02181 3.06103 0.00054 3.13910 -0.00431 3.14002 1.60876 -1.42823 -2.58714 0.65906 -0.51438 2.73182 -1.57657 1.52444 2.62723 -0.55494 0.54084 -2.64134 1.98665 -1.21024 -1.24877 1.83752 -0.08570 3.08573 3.11018 -0.00157 -3.08595 0.03916 0.00292 3.12803 3.10421 -0.03615 0.00212 -3.13824 -3.10227 0.04244 0.00048 -3.13799 -3.11654 0.01803 -0.00422 3.13035 0.00159 3.13586 -3.12339 0.01088 -0.00558 3.13653 3.13477 -0.00631 -3.13570 0.00900 0.01294 -3.12555 3.13697 -0.00774 0.00271 3.14118 0.00692 -3.13751 -3.13518 0.00357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.005110 0.001460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.722268e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1591.7268315825 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 -0.0332436009 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.414612 0.000000 4.774821 8.082800 0.000000 3.880061 6.721788 1.402359 0.000000 6.374155 7.082351 5.620419 5.329566 0.000000 3.449960 6.843739 2.715735 2.493585 3.786740 0.000000 3.091203 6.037261 2.235258 1.280121 4.462476 1.515672 0.000000 2.742568 4.550248 3.608518 2.346251 4.597802 2.576321 1.488677 0.000000 4.748626 7.118750 3.398326 3.302399 2.418529 1.515599 2.472834 3.258922 0.000000 1.762765 4.005008 4.626571 3.410351 5.440699 3.301803 2.531492 1.398594 4.211152 0.000000 4.028403 4.015567 4.309980 3.049991 4.388675 3.535954 2.497195 1.398946 3.686438 2.394937 0.000000 5.957062 8.264525 3.374212 3.719890 2.798648 2.546984 3.326216 4.328607 1.395929 5.438817 4.581092 0.000000 5.071604 6.494151 4.662494 4.286457 1.339939 2.528267 3.280525 3.483424 1.397397 4.269073 3.598814 2.389189 0.000000 2.708366 2.718797 5.922635 4.630163 6.021817 4.567052 3.813743 2.440879 5.263183 1.390185 2.790594 6.518391 5.014888 0.000000 4.540993 2.727323 5.673241 4.364952 5.072226 4.738410 3.787099 2.434876 4.843811 2.778787 1.391014 5.808316 4.445156 2.430448 0.000000 3.998626 1.761618 6.336952 4.989785 5.833025 5.135598 4.275916 2.788644 5.501531 2.384260 2.391150 6.648592 5.064206 1.390686 1.389776 0.000000 7.129360 8.751844 4.617797 4.900175 2.405053 3.810226 4.511834 5.284836 2.401943 6.424217 5.233914 1.391472 2.718222 7.345390 6.311761 7.269252 0.000000 7.260475 8.180922 5.573528 5.556725 1.341673 4.252188 4.935939 5.353908 2.738471 6.379476 5.112705 2.395250 2.289466 7.086381 5.950148 6.870696 1.391742 0.000000 5.806207 8.921656 1.435074 2.319692 6.851877 4.147316 3.475027 4.663936 4.752307 5.663783 5.205872 4.516364 5.993164 6.888245 6.510073 7.229548 5.615053 6.665858 0.000000 2.864035 6.506643 3.679704 3.289281 3.988869 1.090666 2.133687 2.691274 2.142934 2.956266 3.777542 3.382552 2.663760 4.136162 4.763126 4.884743 4.516996 4.713449 5.087645 0.000000 3.886846 7.838397 2.387781 2.693142 4.539706 1.089298 2.148434 3.456275 2.155175 4.110040 4.481575 2.707848 3.381967 5.447331 5.734563 6.113989 4.074336 4.782146 3.762831 1.769234 0.000000 4.884026 4.871038 4.044733 2.965372 4.091840 3.659706 2.680634 2.142352 3.496598 3.375877 1.082846 4.092771 3.509372 3.873374 2.144008 3.374673 4.601909 4.568780 4.839854 4.158011 4.526945 0.000000 6.138838 8.916115 2.784634 3.519021 3.882506 2.765591 3.439192 4.689557 2.154884 5.810147 5.082887 1.083863 3.380718 7.005770 6.404207 7.233343 2.157903 3.387107 3.781927 3.730281 2.529146 4.575499 0.000000 4.476930 5.709239 5.126114 4.524692 2.065480 2.723367 3.351540 3.177868 2.150819 3.648064 3.377702 3.378014 1.085715 4.230933 3.991676 4.358166 3.803679 3.259665 6.488422 2.457444 3.699402 3.604090 4.287397 0.000000 2.839777 2.864674 6.754643 5.504108 6.864571 5.319812 4.684316 3.419121 6.115336 2.154335 3.871975 7.419487 5.841810 1.081424 3.411510 2.158697 8.276201 7.988550 7.710831 4.735283 6.130720 4.954775 7.892893 4.966800 0.000000 5.622849 2.872705 6.370932 5.113068 5.327372 5.579465 4.649738 3.414434 5.465289 3.860694 2.153607 6.287897 4.952035 3.409598 1.081915 2.154323 6.592384 6.124659 7.114165 5.682483 6.580091 2.477263 6.930394 4.595212 4.304532 0.000000 8.081696 9.718313 5.068294 5.544454 3.372482 4.702444 5.346300 6.210122 3.394660 7.404045 6.115649 2.160556 3.800824 8.350886 7.213028 8.239791 1.083376 2.150257 5.865300 5.481297 4.805155 5.379622 2.506737 4.885912 9.301388 7.424581 0.000000 8.287152 8.784910 6.561965 6.555856 2.067336 5.336180 5.977133 6.313994 3.823152 7.334074 5.928608 3.384784 3.259255 7.940725 6.640594 7.604037 2.153646 1.084967 7.577181 5.769513 5.855001 5.327502 4.295458 4.125905 8.840599 6.670004 2.482839 0.000000 6.556660 9.922188 2.018082 3.231463 7.221280 4.607037 4.245063 5.559082 5.107023 6.552864 6.134073 4.640208 6.432046 7.828030 7.474748 8.207613 5.688771 6.880833 1.090094 5.569217 4.015661 5.714488 3.723973 7.029306 8.635316 8.070251 5.781355 7.755587 0.000000 6.355970 8.794717 2.089136 2.592259 6.848835 4.641412 3.798869 4.794469 5.008580 5.924785 5.042156 4.679403 6.130064 7.031660 6.293278 7.166311 5.591477 6.591839 1.093161 5.627177 4.454727 4.509406 4.048980 6.671278 7.929310 6.751319 5.772945 7.419853 1.787168 0.000000 5.594241 8.921739 2.090341 2.606534 7.635208 4.608861 3.783177 4.828490 5.462418 5.627291 5.489919 5.421149 6.668640 6.820847 6.705262 7.271303 6.590136 7.576937 1.093252 5.411564 4.217391 5.293383 4.730487 7.026042 7.548429 7.372875 6.908019 8.523379 1.787161 1.792687 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3920476 0.2045283 0.1631869 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.21D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.45D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05869983719 -1646.05869984 1 1.640792762138e+03 -7.059216487768e+03 2.180663970344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9561 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.59D+02 5.41D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 3.88D+01 7.27D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.53D-01 4.21D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 2.08D-03 2.90D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 5.51D-06 2.20D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.21D-08 1.14D-05. 46 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.87D-11 3.90D-07. 4 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.74D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 604 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.495 -37.008 302.949 -31.983 -27.494 246.724 359.149 -39.516 321.934 -37.632 -36.024 270.362 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50262S Mon Nov 22 08:14:01 2021 1.40527773e+00 -7.17600502e-01 -5.21228614e-01 3.43495361e+02 -3.70079307e+01 3.02949002e+02 -3.19829977e+01 -2.74938572e+01 2.46723763e+02 -7.5896 -0.0021 -0.0004 0.0018 1.4900 4.3651 9.3990 29.0336 32.1251 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 6.0761 28.9312 32.0891 48.5714 63.6253 94.2670 110.0728 144.8223 170.5844 177.5051 192.8269 201.3370 241.6947 293.2341 312.8157 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-0.0424101 0.1062104 -0.0388841 0.1258221 0.0737914 0.0991526 0.0889783 0.0639893 0.0959651 0.0442116 -0.028522 0.0200675 0.0099463 0.1443246 0.0017126 0.1359361 0.0057306 -0.1269066 -0.0249225 0.0215821 -0.0522376 0.0173378 -0.0343616 0.0161485 -0.0437763 0.1045731 0.031403 0.0130384 -0.0968317 0.1216263 0.0278814 -0.0402581 0.0438327 -0.0959214 -0.1698901 0.0522991 -0.0038436 0.0509462 0.154957 -0.1491025 0.0523743 0.0344977 0.1317725 -0.0199052 366.2530706|3.9070308|238.0826282|-6.4788201|-35.8698901|288.8324269 -0.000002951 -0.000000795 -0.000004423 0.000003622 -0.000006464 -0.000005188 0.000014631 0.000000648 -0.000000302 -0.000008396 0.000001278 -0.000000122 -0.000014470 0.000009081 -0.000002527 0.000004974 0.000003779 -0.000003730 -0.000000919 -0.000003850 0.000010325 -0.000006251 -0.000002241 -0.000025709 -0.000013719 0.000003620 0.000007068 0.000003990 -0.000007072 0.000017270 0.000006946 0.000001731 0.000004734 0.000006143 0.000004393 -0.000000553 0.000004171 -0.000012748 0.000007919 0.000007160 -0.000001148 -0.000012749 0.000006540 -0.000001951 -0.000003094 -0.000006266 -0.000005601 -0.000002742 0.000000624 0.000000138 0.000002525 0.000003373 0.000001262 -0.000000949 -0.000005000 0.000013200 0.000007299 -0.000006597 -0.000002454 -0.000001024 -0.000000503 -0.000000389 -0.000000870 0.000002686 -0.000000448 -0.000001118 -0.000002606 0.000001901 0.000003670 -0.000001355 -0.000000288 -0.000001379 -0.000001270 -0.000006169 -0.000001822 0.000001127 -0.000002035 -0.000004467 -0.000001143 0.000003938 0.000004348 -0.000003432 0.000000221 0.000002892 0.000002274 0.000005810 0.000003273 0.000003203 0.000002430 -0.000000057 0.000003414 0.000000224 0.000001501 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF38/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_E CONF38 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 1591.7268315825 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 -0.0332436009 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.414612 0.000000 4.774821 8.082800 0.000000 3.880061 6.721788 1.402359 0.000000 6.374155 7.082351 5.620419 5.329566 0.000000 3.449960 6.843739 2.715735 2.493585 3.786740 0.000000 3.091203 6.037261 2.235258 1.280121 4.462476 1.515672 0.000000 2.742568 4.550248 3.608518 2.346251 4.597802 2.576321 1.488677 0.000000 4.748626 7.118750 3.398326 3.302399 2.418529 1.515599 2.472834 3.258922 0.000000 1.762765 4.005008 4.626571 3.410351 5.440699 3.301803 2.531492 1.398594 4.211152 0.000000 4.028403 4.015567 4.309980 3.049991 4.388675 3.535954 2.497195 1.398946 3.686438 2.394937 0.000000 5.957062 8.264525 3.374212 3.719890 2.798648 2.546984 3.326216 4.328607 1.395929 5.438817 4.581092 0.000000 5.071604 6.494151 4.662494 4.286457 1.339939 2.528267 3.280525 3.483424 1.397397 4.269073 3.598814 2.389189 0.000000 2.708366 2.718797 5.922635 4.630163 6.021817 4.567052 3.813743 2.440879 5.263183 1.390185 2.790594 6.518391 5.014888 0.000000 4.540993 2.727323 5.673241 4.364952 5.072226 4.738410 3.787099 2.434876 4.843811 2.778787 1.391014 5.808316 4.445156 2.430448 0.000000 3.998626 1.761618 6.336952 4.989785 5.833025 5.135598 4.275916 2.788644 5.501531 2.384260 2.391150 6.648592 5.064206 1.390686 1.389776 0.000000 7.129360 8.751844 4.617797 4.900175 2.405053 3.810226 4.511834 5.284836 2.401943 6.424217 5.233914 1.391472 2.718222 7.345390 6.311761 7.269252 0.000000 7.260475 8.180922 5.573528 5.556725 1.341673 4.252188 4.935939 5.353908 2.738471 6.379476 5.112705 2.395250 2.289466 7.086381 5.950148 6.870696 1.391742 0.000000 5.806207 8.921656 1.435074 2.319692 6.851877 4.147316 3.475027 4.663936 4.752307 5.663783 5.205872 4.516364 5.993164 6.888245 6.510073 7.229548 5.615053 6.665858 0.000000 2.864035 6.506643 3.679704 3.289281 3.988869 1.090666 2.133687 2.691274 2.142934 2.956266 3.777542 3.382552 2.663760 4.136162 4.763126 4.884743 4.516996 4.713449 5.087645 0.000000 3.886846 7.838397 2.387781 2.693142 4.539706 1.089298 2.148434 3.456275 2.155175 4.110040 4.481575 2.707848 3.381967 5.447331 5.734563 6.113989 4.074336 4.782146 3.762831 1.769234 0.000000 4.884026 4.871038 4.044733 2.965372 4.091840 3.659706 2.680634 2.142352 3.496598 3.375877 1.082846 4.092771 3.509372 3.873374 2.144008 3.374673 4.601909 4.568780 4.839854 4.158011 4.526945 0.000000 6.138838 8.916115 2.784634 3.519021 3.882506 2.765591 3.439192 4.689557 2.154884 5.810147 5.082887 1.083863 3.380718 7.005770 6.404207 7.233343 2.157903 3.387107 3.781927 3.730281 2.529146 4.575499 0.000000 4.476930 5.709239 5.126114 4.524692 2.065480 2.723367 3.351540 3.177868 2.150819 3.648064 3.377702 3.378014 1.085715 4.230933 3.991676 4.358166 3.803679 3.259665 6.488422 2.457444 3.699402 3.604090 4.287397 0.000000 2.839777 2.864674 6.754643 5.504108 6.864571 5.319812 4.684316 3.419121 6.115336 2.154335 3.871975 7.419487 5.841810 1.081424 3.411510 2.158697 8.276201 7.988550 7.710831 4.735283 6.130720 4.954775 7.892893 4.966800 0.000000 5.622849 2.872705 6.370932 5.113068 5.327372 5.579465 4.649738 3.414434 5.465289 3.860694 2.153607 6.287897 4.952035 3.409598 1.081915 2.154323 6.592384 6.124659 7.114165 5.682483 6.580091 2.477263 6.930394 4.595212 4.304532 0.000000 8.081696 9.718313 5.068294 5.544454 3.372482 4.702444 5.346300 6.210122 3.394660 7.404045 6.115649 2.160556 3.800824 8.350886 7.213028 8.239791 1.083376 2.150257 5.865300 5.481297 4.805155 5.379622 2.506737 4.885912 9.301388 7.424581 0.000000 8.287152 8.784910 6.561965 6.555856 2.067336 5.336180 5.977133 6.313994 3.823152 7.334074 5.928608 3.384784 3.259255 7.940725 6.640594 7.604037 2.153646 1.084967 7.577181 5.769513 5.855001 5.327502 4.295458 4.125905 8.840599 6.670004 2.482839 0.000000 6.556660 9.922188 2.018082 3.231463 7.221280 4.607037 4.245063 5.559082 5.107023 6.552864 6.134073 4.640208 6.432046 7.828030 7.474748 8.207613 5.688771 6.880833 1.090094 5.569217 4.015661 5.714488 3.723973 7.029306 8.635316 8.070251 5.781355 7.755587 0.000000 6.355970 8.794717 2.089136 2.592259 6.848835 4.641412 3.798869 4.794469 5.008580 5.924785 5.042156 4.679403 6.130064 7.031660 6.293278 7.166311 5.591477 6.591839 1.093161 5.627177 4.454727 4.509406 4.048980 6.671278 7.929310 6.751319 5.772945 7.419853 1.787168 0.000000 5.594241 8.921739 2.090341 2.606534 7.635208 4.608861 3.783177 4.828490 5.462418 5.627291 5.489919 5.421149 6.668640 6.820847 6.705262 7.271303 6.590136 7.576937 1.093252 5.411564 4.217391 5.293383 4.730487 7.026042 7.548429 7.372875 6.908019 8.523379 1.787161 1.792687 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3920476 0.2045283 0.1631869 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.21D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.45D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05869983734 -1646.05869984 1 1.640792762400e+03 -7.059216487216e+03 2.180663969530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT848.400S Mon Nov 22 08:14:47 2021 GINC-CIBELES2-318 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0586998 RMSD=4.793e-09 Dipole=1.5995259,-0.055724,-0.4470439 Quadrupole=5.6373427,-9.1683778,3.5310351,4.1829732,-5.6629084,0.134084 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1406838807 -1.3158189279 2.889475957 0 -4.5888155556 -1.8506818384 -0.1512591996 0 3.4196796072 -0.7611065279 -0.2434178843 0 2.1047250357 -1.2474843978 -0.2741199068 0 -0.0918086835 3.5023471645 -1.2833819214 0 1.5918689383 0.8976492419 0.8892144572 0 1.2682353022 -0.4508186936 0.2775314092 0 -0.1619755131 -0.8537036656 0.1862044652 0 1.4118433551 1.9792870721 -0.1570599301 0 -0.9153340494 -1.2092645423 1.3096331651 0 -0.8134878375 -0.8203595026 -1.0513211739 0 2.4575523559 2.3862921332 -0.9873952883 0 0.1618162793 2.5725526716 -0.3524715566 0 -2.2674261509 -1.5212267519 1.2251373303 0 -2.1654116328 -1.1252812571 -1.1706709278 0 -2.8739810465 -1.4676176917 -0.0251521226 0 2.2120457096 3.3532501206 -1.9574022376 0 0.9277546407 3.877363718 -2.0707446316 0 4.3069487701 -1.7306460426 -0.8197721051 0 0.9109527583 1.0785990504 1.7217787727 0 2.6122614374 0.8995190319 1.2704827364 0 -0.2494467554 -0.5349237536 -1.9304911385 0 3.4437055717 1.9510417956 -0.8741800803 0 -0.6726925005 2.2815098261 0.2781355828 0 -2.8265703494 -1.8033494261 2.1067508761 0 -2.6551779619 -1.0895212277 -2.1347196705 0 2.9997002522 3.6973656093 -2.6168633046 0 0.7076279845 4.6297197042 -2.8208506255 0 5.2972288391 -1.2773156308 -0.7735029756 0 4.0378907623 -1.9308264231 -1.8602226557 0 4.29576184 -2.65900136 -0.2425109915 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF38/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_E CONF38 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 1591.7268315825 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 -0.0332436009 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.414612 0.000000 4.774821 8.082800 0.000000 3.880061 6.721788 1.402359 0.000000 6.374155 7.082351 5.620419 5.329566 0.000000 3.449960 6.843739 2.715735 2.493585 3.786740 0.000000 3.091203 6.037261 2.235258 1.280121 4.462476 1.515672 0.000000 2.742568 4.550248 3.608518 2.346251 4.597802 2.576321 1.488677 0.000000 4.748626 7.118750 3.398326 3.302399 2.418529 1.515599 2.472834 3.258922 0.000000 1.762765 4.005008 4.626571 3.410351 5.440699 3.301803 2.531492 1.398594 4.211152 0.000000 4.028403 4.015567 4.309980 3.049991 4.388675 3.535954 2.497195 1.398946 3.686438 2.394937 0.000000 5.957062 8.264525 3.374212 3.719890 2.798648 2.546984 3.326216 4.328607 1.395929 5.438817 4.581092 0.000000 5.071604 6.494151 4.662494 4.286457 1.339939 2.528267 3.280525 3.483424 1.397397 4.269073 3.598814 2.389189 0.000000 2.708366 2.718797 5.922635 4.630163 6.021817 4.567052 3.813743 2.440879 5.263183 1.390185 2.790594 6.518391 5.014888 0.000000 4.540993 2.727323 5.673241 4.364952 5.072226 4.738410 3.787099 2.434876 4.843811 2.778787 1.391014 5.808316 4.445156 2.430448 0.000000 3.998626 1.761618 6.336952 4.989785 5.833025 5.135598 4.275916 2.788644 5.501531 2.384260 2.391150 6.648592 5.064206 1.390686 1.389776 0.000000 7.129360 8.751844 4.617797 4.900175 2.405053 3.810226 4.511834 5.284836 2.401943 6.424217 5.233914 1.391472 2.718222 7.345390 6.311761 7.269252 0.000000 7.260475 8.180922 5.573528 5.556725 1.341673 4.252188 4.935939 5.353908 2.738471 6.379476 5.112705 2.395250 2.289466 7.086381 5.950148 6.870696 1.391742 0.000000 5.806207 8.921656 1.435074 2.319692 6.851877 4.147316 3.475027 4.663936 4.752307 5.663783 5.205872 4.516364 5.993164 6.888245 6.510073 7.229548 5.615053 6.665858 0.000000 2.864035 6.506643 3.679704 3.289281 3.988869 1.090666 2.133687 2.691274 2.142934 2.956266 3.777542 3.382552 2.663760 4.136162 4.763126 4.884743 4.516996 4.713449 5.087645 0.000000 3.886846 7.838397 2.387781 2.693142 4.539706 1.089298 2.148434 3.456275 2.155175 4.110040 4.481575 2.707848 3.381967 5.447331 5.734563 6.113989 4.074336 4.782146 3.762831 1.769234 0.000000 4.884026 4.871038 4.044733 2.965372 4.091840 3.659706 2.680634 2.142352 3.496598 3.375877 1.082846 4.092771 3.509372 3.873374 2.144008 3.374673 4.601909 4.568780 4.839854 4.158011 4.526945 0.000000 6.138838 8.916115 2.784634 3.519021 3.882506 2.765591 3.439192 4.689557 2.154884 5.810147 5.082887 1.083863 3.380718 7.005770 6.404207 7.233343 2.157903 3.387107 3.781927 3.730281 2.529146 4.575499 0.000000 4.476930 5.709239 5.126114 4.524692 2.065480 2.723367 3.351540 3.177868 2.150819 3.648064 3.377702 3.378014 1.085715 4.230933 3.991676 4.358166 3.803679 3.259665 6.488422 2.457444 3.699402 3.604090 4.287397 0.000000 2.839777 2.864674 6.754643 5.504108 6.864571 5.319812 4.684316 3.419121 6.115336 2.154335 3.871975 7.419487 5.841810 1.081424 3.411510 2.158697 8.276201 7.988550 7.710831 4.735283 6.130720 4.954775 7.892893 4.966800 0.000000 5.622849 2.872705 6.370932 5.113068 5.327372 5.579465 4.649738 3.414434 5.465289 3.860694 2.153607 6.287897 4.952035 3.409598 1.081915 2.154323 6.592384 6.124659 7.114165 5.682483 6.580091 2.477263 6.930394 4.595212 4.304532 0.000000 8.081696 9.718313 5.068294 5.544454 3.372482 4.702444 5.346300 6.210122 3.394660 7.404045 6.115649 2.160556 3.800824 8.350886 7.213028 8.239791 1.083376 2.150257 5.865300 5.481297 4.805155 5.379622 2.506737 4.885912 9.301388 7.424581 0.000000 8.287152 8.784910 6.561965 6.555856 2.067336 5.336180 5.977133 6.313994 3.823152 7.334074 5.928608 3.384784 3.259255 7.940725 6.640594 7.604037 2.153646 1.084967 7.577181 5.769513 5.855001 5.327502 4.295458 4.125905 8.840599 6.670004 2.482839 0.000000 6.556660 9.922188 2.018082 3.231463 7.221280 4.607037 4.245063 5.559082 5.107023 6.552864 6.134073 4.640208 6.432046 7.828030 7.474748 8.207613 5.688771 6.880833 1.090094 5.569217 4.015661 5.714488 3.723973 7.029306 8.635316 8.070251 5.781355 7.755587 0.000000 6.355970 8.794717 2.089136 2.592259 6.848835 4.641412 3.798869 4.794469 5.008580 5.924785 5.042156 4.679403 6.130064 7.031660 6.293278 7.166311 5.591477 6.591839 1.093161 5.627177 4.454727 4.509406 4.048980 6.671278 7.929310 6.751319 5.772945 7.419853 1.787168 0.000000 5.594241 8.921739 2.090341 2.606534 7.635208 4.608861 3.783177 4.828490 5.462418 5.627291 5.489919 5.421149 6.668640 6.820847 6.705262 7.271303 6.590136 7.576937 1.093252 5.411564 4.217391 5.293383 4.730487 7.026042 7.548429 7.372875 6.908019 8.523379 1.787161 1.792687 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3920476 0.2045283 0.1631869 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.21D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.45D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05869983734 -1646.05869983732 0.000000000015 -1646.05869984 2 1.640792762203e+03 -7.059216488288e+03 2.180663970798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8901 253.54 0.0460 0.000 72 77 0.13925 73 78 -0.22159 73 79 0.15401 74 77 0.24387 74 79 -0.15192 76 77 0.48841 76 78 0.22019 -1645.87899257 2 Singlet-A 4.9155 252.23 0.0208 0.000 72 77 0.15047 73 77 0.18675 74 77 0.10272 74 78 -0.13779 75 77 -0.33253 75 79 -0.11685 76 77 -0.25420 76 78 0.37276 76 79 0.22595 3 Singlet-A 4.9521 250.37 0.0305 0.000 72 78 -0.11703 73 77 0.32134 73 78 0.14924 73 79 -0.17651 74 77 -0.14794 74 78 -0.28754 74 79 0.14945 76 77 0.35790 76 79 0.18041 4 Singlet-A 5.1282 241.77 0.2351 0.000 75 77 0.54128 76 77 -0.18174 76 78 0.32821 5 Singlet-A 5.1863 239.06 0.0069 0.000 72 77 0.10052 73 78 -0.12489 74 77 0.26061 74 78 -0.10733 75 77 0.19843 75 78 -0.15816 76 77 -0.11093 76 78 -0.35566 76 79 0.37879 6 Singlet-A 5.2363 236.78 0.0082 0.000 72 77 0.14504 72 80 0.14873 73 77 -0.10260 73 80 -0.32882 74 80 0.32050 75 78 -0.12621 76 80 0.40445 7 Singlet-A 5.2669 235.40 0.0128 0.000 71 77 0.11436 71 80 0.11396 72 77 -0.15020 73 78 0.10168 73 80 -0.23427 74 77 0.33320 74 78 -0.10268 74 80 0.25357 75 78 0.27416 75 79 -0.10531 76 80 -0.25428 8 Singlet-A 5.3622 231.22 0.0049 0.000 72 77 0.10885 73 77 -0.15556 73 78 -0.12470 74 77 -0.22836 75 78 0.46122 75 80 -0.12250 76 79 0.31110 76 80 0.14869 9 Singlet-A 5.3966 229.74 0.0147 0.000 72 77 -0.23142 72 78 -0.10917 73 78 0.14898 74 77 0.11542 74 78 0.29627 74 79 0.22441 75 79 0.27237 76 78 0.17711 76 79 0.33395 10 Singlet-A 5.4722 226.57 0.1430 0.000 73 77 0.11352 73 78 0.14007 73 80 0.20416 74 77 0.33676 74 80 -0.10554 75 78 0.15709 75 79 -0.11034 76 79 -0.11911 76 80 0.44805 PT22154.800S Mon Nov 22 08:32:22 2021 GINC-CIBELES2-318 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0586998 RMSD=3.117e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1406838807 -1.3158189279 2.889475957 0 -4.5888155556 -1.8506818384 -0.1512591996 0 3.4196796072 -0.7611065279 -0.2434178843 0 2.1047250357 -1.2474843978 -0.2741199068 0 -0.0918086835 3.5023471645 -1.2833819214 0 1.5918689383 0.8976492419 0.8892144572 0 1.2682353022 -0.4508186936 0.2775314092 0 -0.1619755131 -0.8537036656 0.1862044652 0 1.4118433551 1.9792870721 -0.1570599301 0 -0.9153340494 -1.2092645423 1.3096331651 0 -0.8134878375 -0.8203595026 -1.0513211739 0 2.4575523559 2.3862921332 -0.9873952883 0 0.1618162793 2.5725526716 -0.3524715566 0 -2.2674261509 -1.5212267519 1.2251373303 0 -2.1654116328 -1.1252812571 -1.1706709278 0 -2.8739810465 -1.4676176917 -0.0251521226 0 2.2120457096 3.3532501206 -1.9574022376 0 0.9277546407 3.877363718 -2.0707446316 0 4.3069487701 -1.7306460426 -0.8197721051 0 0.9109527583 1.0785990504 1.7217787727 0 2.6122614374 0.8995190319 1.2704827364 0 -0.2494467554 -0.5349237536 -1.9304911385 0 3.4437055717 1.9510417956 -0.8741800803 0 -0.6726925005 2.2815098261 0.2781355828 0 -2.8265703494 -1.8033494261 2.1067508761 0 -2.6551779619 -1.0895212277 -2.1347196705 0 2.9997002522 3.6973656093 -2.6168633046 0 0.7076279845 4.6297197042 -2.8208506255 0 5.2972288391 -1.2773156308 -0.7735029756 0 4.0378907623 -1.9308264231 -1.8602226557 0 4.29576184 -2.65900136 -0.2425109915 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF38/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_E CONF38 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 1591.7268315825 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 -0.0332436009 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.414612 0.000000 4.774821 8.082800 0.000000 3.880061 6.721788 1.402359 0.000000 6.374155 7.082351 5.620419 5.329566 0.000000 3.449960 6.843739 2.715735 2.493585 3.786740 0.000000 3.091203 6.037261 2.235258 1.280121 4.462476 1.515672 0.000000 2.742568 4.550248 3.608518 2.346251 4.597802 2.576321 1.488677 0.000000 4.748626 7.118750 3.398326 3.302399 2.418529 1.515599 2.472834 3.258922 0.000000 1.762765 4.005008 4.626571 3.410351 5.440699 3.301803 2.531492 1.398594 4.211152 0.000000 4.028403 4.015567 4.309980 3.049991 4.388675 3.535954 2.497195 1.398946 3.686438 2.394937 0.000000 5.957062 8.264525 3.374212 3.719890 2.798648 2.546984 3.326216 4.328607 1.395929 5.438817 4.581092 0.000000 5.071604 6.494151 4.662494 4.286457 1.339939 2.528267 3.280525 3.483424 1.397397 4.269073 3.598814 2.389189 0.000000 2.708366 2.718797 5.922635 4.630163 6.021817 4.567052 3.813743 2.440879 5.263183 1.390185 2.790594 6.518391 5.014888 0.000000 4.540993 2.727323 5.673241 4.364952 5.072226 4.738410 3.787099 2.434876 4.843811 2.778787 1.391014 5.808316 4.445156 2.430448 0.000000 3.998626 1.761618 6.336952 4.989785 5.833025 5.135598 4.275916 2.788644 5.501531 2.384260 2.391150 6.648592 5.064206 1.390686 1.389776 0.000000 7.129360 8.751844 4.617797 4.900175 2.405053 3.810226 4.511834 5.284836 2.401943 6.424217 5.233914 1.391472 2.718222 7.345390 6.311761 7.269252 0.000000 7.260475 8.180922 5.573528 5.556725 1.341673 4.252188 4.935939 5.353908 2.738471 6.379476 5.112705 2.395250 2.289466 7.086381 5.950148 6.870696 1.391742 0.000000 5.806207 8.921656 1.435074 2.319692 6.851877 4.147316 3.475027 4.663936 4.752307 5.663783 5.205872 4.516364 5.993164 6.888245 6.510073 7.229548 5.615053 6.665858 0.000000 2.864035 6.506643 3.679704 3.289281 3.988869 1.090666 2.133687 2.691274 2.142934 2.956266 3.777542 3.382552 2.663760 4.136162 4.763126 4.884743 4.516996 4.713449 5.087645 0.000000 3.886846 7.838397 2.387781 2.693142 4.539706 1.089298 2.148434 3.456275 2.155175 4.110040 4.481575 2.707848 3.381967 5.447331 5.734563 6.113989 4.074336 4.782146 3.762831 1.769234 0.000000 4.884026 4.871038 4.044733 2.965372 4.091840 3.659706 2.680634 2.142352 3.496598 3.375877 1.082846 4.092771 3.509372 3.873374 2.144008 3.374673 4.601909 4.568780 4.839854 4.158011 4.526945 0.000000 6.138838 8.916115 2.784634 3.519021 3.882506 2.765591 3.439192 4.689557 2.154884 5.810147 5.082887 1.083863 3.380718 7.005770 6.404207 7.233343 2.157903 3.387107 3.781927 3.730281 2.529146 4.575499 0.000000 4.476930 5.709239 5.126114 4.524692 2.065480 2.723367 3.351540 3.177868 2.150819 3.648064 3.377702 3.378014 1.085715 4.230933 3.991676 4.358166 3.803679 3.259665 6.488422 2.457444 3.699402 3.604090 4.287397 0.000000 2.839777 2.864674 6.754643 5.504108 6.864571 5.319812 4.684316 3.419121 6.115336 2.154335 3.871975 7.419487 5.841810 1.081424 3.411510 2.158697 8.276201 7.988550 7.710831 4.735283 6.130720 4.954775 7.892893 4.966800 0.000000 5.622849 2.872705 6.370932 5.113068 5.327372 5.579465 4.649738 3.414434 5.465289 3.860694 2.153607 6.287897 4.952035 3.409598 1.081915 2.154323 6.592384 6.124659 7.114165 5.682483 6.580091 2.477263 6.930394 4.595212 4.304532 0.000000 8.081696 9.718313 5.068294 5.544454 3.372482 4.702444 5.346300 6.210122 3.394660 7.404045 6.115649 2.160556 3.800824 8.350886 7.213028 8.239791 1.083376 2.150257 5.865300 5.481297 4.805155 5.379622 2.506737 4.885912 9.301388 7.424581 0.000000 8.287152 8.784910 6.561965 6.555856 2.067336 5.336180 5.977133 6.313994 3.823152 7.334074 5.928608 3.384784 3.259255 7.940725 6.640594 7.604037 2.153646 1.084967 7.577181 5.769513 5.855001 5.327502 4.295458 4.125905 8.840599 6.670004 2.482839 0.000000 6.556660 9.922188 2.018082 3.231463 7.221280 4.607037 4.245063 5.559082 5.107023 6.552864 6.134073 4.640208 6.432046 7.828030 7.474748 8.207613 5.688771 6.880833 1.090094 5.569217 4.015661 5.714488 3.723973 7.029306 8.635316 8.070251 5.781355 7.755587 0.000000 6.355970 8.794717 2.089136 2.592259 6.848835 4.641412 3.798869 4.794469 5.008580 5.924785 5.042156 4.679403 6.130064 7.031660 6.293278 7.166311 5.591477 6.591839 1.093161 5.627177 4.454727 4.509406 4.048980 6.671278 7.929310 6.751319 5.772945 7.419853 1.787168 0.000000 5.594241 8.921739 2.090341 2.606534 7.635208 4.608861 3.783177 4.828490 5.462418 5.627291 5.489919 5.421149 6.668640 6.820847 6.705262 7.271303 6.590136 7.576937 1.093252 5.411564 4.217391 5.293383 4.730487 7.026042 7.548429 7.372875 6.908019 8.523379 1.787161 1.792687 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3920476 0.2045283 0.1631869 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 865 RedAO= T EigKep= 1.15D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.95D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 970 970 970 970 970 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06221153932 -1646.11815821802 -0.055946678698 -1646.11812675276 0.000031465253 -1646.11850374417 -0.000376991404 -1646.11853719916 -0.000033454995 -1646.11854003656 -0.000002837398 -1646.11854026692 -0.000000230362 -1646.11854028552 -0.000000018597 -1646.11854028844 -0.000000002922 -1646.11854028909 -0.000000000651 -1646.11854028925 -0.000000000160 -1646.11854028894 0.000000000310 -1646.11854029 12 1.640523894634e+03 -7.059319427901e+03 2.180975937528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT23313.300S Mon Nov 22 08:50:00 2021 GINC-CIBELES2-318 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1185403 RMSD=6.034e-09 Dipole=1.5805248,-0.0289333,-0.4213302 Quadrupole=5.469476,-8.9105793,3.4411032,4.2150174,-5.4601636,0.1660787 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1406838807 -1.3158189279 2.889475957 0 -4.5888155556 -1.8506818384 -0.1512591996 0 3.4196796072 -0.7611065279 -0.2434178843 0 2.1047250357 -1.2474843978 -0.2741199068 0 -0.0918086835 3.5023471645 -1.2833819214 0 1.5918689383 0.8976492419 0.8892144572 0 1.2682353022 -0.4508186936 0.2775314092 0 -0.1619755131 -0.8537036656 0.1862044652 0 1.4118433551 1.9792870721 -0.1570599301 0 -0.9153340494 -1.2092645423 1.3096331651 0 -0.8134878375 -0.8203595026 -1.0513211739 0 2.4575523559 2.3862921332 -0.9873952883 0 0.1618162793 2.5725526716 -0.3524715566 0 -2.2674261509 -1.5212267519 1.2251373303 0 -2.1654116328 -1.1252812571 -1.1706709278 0 -2.8739810465 -1.4676176917 -0.0251521226 0 2.2120457096 3.3532501206 -1.9574022376 0 0.9277546407 3.877363718 -2.0707446316 0 4.3069487701 -1.7306460426 -0.8197721051 0 0.9109527583 1.0785990504 1.7217787727 0 2.6122614374 0.8995190319 1.2704827364 0 -0.2494467554 -0.5349237536 -1.9304911385 0 3.4437055717 1.9510417956 -0.8741800803 0 -0.6726925005 2.2815098261 0.2781355828 0 -2.8265703494 -1.8033494261 2.1067508761 0 -2.6551779619 -1.0895212277 -2.1347196705 0 2.9997002522 3.6973656093 -2.6168633046 0 0.7076279845 4.6297197042 -2.8208506255 0 5.2972288391 -1.2773156308 -0.7735029756 0 4.0378907623 -1.9308264231 -1.8602226557 0 4.29576184 -2.65900136 -0.2425109915