Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization tetraconazole CONF127 water EM64L-G16RevC.01 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614474/Gau-4224.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614474/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF127/opt- #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 tetraconazole CONF127 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 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 -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 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7327 1.7274 1.3578 1.3563 1.3519 1.3514 1.4357 1.3351 1.3355 1.4439 1.3329 1.3068 1.3113 1.3458 1.5332 1.527 1.5093 1.09 1.0884 1.0901 1.091 1.0887 1.3932 1.3943 1.3874 1.3831 1.0823 1.5268 1.3828 1.0807 1.3842 1.0807 1.0789 1.0907 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 119.2054 121.271 109.6742 128.2839 102.2884 101.8334 111.4782 110.4919 107.6266 109.9249 108.1755 109.0577 110.8021 107.882 108.1671 111.0377 111.2857 107.5189 111.2503 111.6531 104.7142 110.1982 111.4864 107.367 123.2983 119.9218 116.7265 120.9611 116.7993 122.2354 122.4908 119.7346 117.7724 105.2444 112.5229 108.1922 111.969 108.4468 110.2367 118.807 120.3917 120.8006 118.6957 120.2109 121.0931 110.607 123.0086 126.3643 119.1832 119.7844 121.0316 107.8782 108.5914 109.7415 108.7895 109.7026 112.0374 115.5813 121.4649 122.9502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 96.9954 -26.5758 -142.4438 -54.3224 63.986 -175.1927 -171.723 -0.9899 79.5597 -42.1815 -158.2068 -89.3021 148.9567 32.9314 1.3585 179.8222 171.2595 -10.2767 0.3415 -178.9982 -1.0509 -179.4511 0.4331 179.7619 -176.8076 -56.9367 62.7974 60.6443 -179.4849 -59.7508 -58.335 61.5359 -178.73 55.5529 179.9494 -60.9319 178.4261 -57.1774 61.9412 -62.5905 61.806 -179.0754 -107.1826 70.0718 129.3653 -53.3803 10.9244 -171.8212 -0.5987 178.629 -177.9345 1.2932 -178.5803 0.8707 -1.1495 178.3015 178.6754 -1.0119 -0.5827 179.73 0.2957 -179.8777 -179.1656 0.661 -65.8255 177.0085 55.5485 -179.4901 63.3438 -58.1161 57.6024 -59.5637 178.9764 179.9959 -0.3396 -0.3182 179.3463 -179.8587 0.4788 0.3163 -179.3462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2350.4656688580 34 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= 588 RedAO= T EigKep= 2.42D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.70D-07 NBFU= 585 Berny optimization. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00355 0.00410 0.00576 0.00937 0.01205 0.01435 0.01608 0.01986 0.02230 0.02242 0.02266 0.02285 0.02304 0.02310 0.02321 0.02431 0.02657 0.02675 0.04352 0.04528 0.05006 0.05093 0.05252 0.05335 0.05520 0.05838 0.05964 0.06799 0.07703 0.08175 0.08947 0.09381 0.11578 0.12672 0.13821 0.15886 0.15962 0.15990 0.16004 0.16009 0.16118 0.16879 0.17790 0.17999 0.19977 0.21737 0.22316 0.22419 0.23218 0.23358 0.23797 0.24130 0.24308 0.24668 0.24804 0.24996 0.25006 0.25393 0.25956 0.27840 0.28213 0.29672 0.31332 0.32490 0.33249 0.34135 0.34329 0.34740 0.34789 0.34883 0.35087 0.35166 0.35419 0.35906 0.35922 0.35981 0.36151 0.36269 0.40057 0.43292 0.43763 0.45765 0.47128 0.47996 0.48458 0.49291 0.51676 0.53335 0.54416 0.54645 0.55210 0.56145 0.58921 0.61954 0.65003 -3.41917911e-08 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 R33 R34 R35 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.33890 3.33015 2.60445 2.60545 2.57957 2.57933 2.76776 2.52432 2.57370 2.75531 2.53938 2.49694 2.50961 2.57412 2.91562 2.89368 2.86659 2.05683 2.05695 2.06053 2.05861 2.05612 2.64567 2.64936 2.63282 2.62550 2.04685 2.90730 2.62208 2.04339 2.62660 2.04477 2.03775 2.05956 2.03862 2.05752 2.12111 1.91041 2.23896 1.79179 1.79051 1.93120 1.93944 1.87828 1.93489 1.86946 1.90821 1.94063 1.87897 1.88336 1.92585 1.93466 1.89867 1.92134 1.91550 1.81793 1.93657 1.96318 1.90561 2.14866 2.09780 2.03538 2.11320 2.03092 2.13892 2.13702 2.08080 2.06525 1.82769 1.97034 1.87974 1.96063 1.88225 1.93711 2.06539 2.10568 2.11210 2.06864 2.10583 2.10869 1.92729 2.14263 2.21321 2.07569 2.08659 2.12088 1.87882 1.90113 1.91606 1.90394 1.91671 1.94585 2.00453 2.12535 2.15327 1.68806 -0.44833 -2.48663 -0.97233 1.08965 -3.08470 -3.00172 -0.01744 1.45336 -0.65808 -2.70466 -1.49892 2.67282 0.62625 0.02210 -3.13057 2.99275 -0.15993 0.00764 -3.12608 -0.01612 3.13711 0.00500 3.13858 -3.00791 -0.92423 1.18026 1.11786 -3.08164 -0.97715 -0.97080 1.11288 -3.06581 1.04746 -3.11182 -0.97140 -3.07570 -0.95180 1.18863 -0.99509 1.12881 -3.01395 -1.84542 1.23839 2.28246 -0.91692 0.22532 -2.97406 -0.01963 3.10297 -3.10536 0.01724 -3.10516 0.01995 -0.01770 3.10741 3.11640 -0.01780 -0.00703 -3.14124 0.00795 -3.14130 -3.11730 0.01664 -1.13826 3.09860 0.97882 -3.10202 1.13483 -0.98495 1.02667 -1.01966 -3.13944 -3.13886 -0.00368 -0.00469 3.13050 3.13838 0.00323 0.00445 -3.13069 0.00002 0.00002 -0.00000 -0.00004 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -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 0.00001 0.00001 -0.00005 -0.00011 -0.00001 -0.00000 -0.00006 0.00007 -0.00004 0.00000 -0.00005 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00000 0.00002 0.00003 0.00002 0.00000 -0.00008 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00000 0.00004 -0.00003 0.00002 -0.00000 0.00004 -0.00005 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00004 -0.00008 -0.00011 -0.00033 -0.00031 -0.00030 -0.00013 -0.00002 -0.00014 -0.00011 -0.00011 -0.00027 -0.00024 -0.00024 0.00002 0.00003 0.00015 0.00016 0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 0.00006 0.00012 0.00008 0.00004 0.00009 0.00005 0.00011 0.00016 0.00012 0.00018 0.00012 0.00020 0.00014 0.00012 0.00006 -0.00016 -0.00013 -0.00011 -0.00008 0.00009 0.00015 0.00004 0.00010 0.00007 0.00008 0.00004 0.00005 0.00003 0.00006 -0.00003 -0.00001 0.00011 0.00009 0.00011 0.00003 0.00001 0.00003 0.00004 0.00002 0.00004 0.00005 0.00004 0.00004 0.00003 -0.00008 -0.00007 -0.00010 -0.00010 0.00006 0.00007 0.00003 -0.00000 0.00000 0.00001 0.00009 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00000 0.00005 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00005 -0.00003 0.00003 0.00006 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00000 -0.00001 0.00011 0.00012 0.00015 -0.00008 -0.00006 -0.00005 0.00018 0.00010 -0.00009 -0.00015 -0.00012 0.00001 -0.00005 -0.00002 -0.00007 -0.00013 -0.00016 -0.00022 -0.00009 -0.00002 0.00001 0.00007 0.00005 -0.00002 -0.00005 -0.00001 -0.00002 -0.00010 -0.00006 -0.00007 -0.00006 -0.00001 -0.00002 0.00012 0.00006 0.00014 0.00014 0.00008 0.00016 0.00010 0.00004 0.00012 -0.00003 0.00005 -0.00006 0.00002 -0.00004 0.00004 0.00014 0.00014 0.00006 0.00006 -0.00010 -0.00015 -0.00002 -0.00007 -0.00004 -0.00005 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 0.00003 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 0.00005 0.00004 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00006 0.00005 0.00004 0.00003 0.00007 0.00008 -0.00002 -0.00011 -0.00001 0.00000 0.00002 0.00004 -0.00002 0.00002 -0.00007 -0.00005 -0.00002 -0.00005 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00003 -0.00003 0.00005 0.00003 -0.00001 -0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00003 -0.00000 -0.00003 -0.00003 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00005 -0.00006 0.00004 0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00003 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00007 0.00004 0.00004 -0.00041 -0.00036 -0.00035 0.00004 0.00008 -0.00022 -0.00026 -0.00023 -0.00026 -0.00029 -0.00026 -0.00005 -0.00009 -0.00002 -0.00006 -0.00008 -0.00002 -0.00000 0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00018 0.00018 0.00021 0.00018 0.00017 0.00020 0.00021 0.00021 0.00024 0.00014 0.00017 0.00013 0.00016 0.00007 0.00010 -0.00002 0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00003 0.00003 0.00001 0.00000 0.00001 0.00005 -0.00001 0.00002 0.00016 0.00013 0.00016 0.00011 0.00008 0.00011 0.00010 0.00007 0.00010 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00006 -0.00006 3.33897 3.33023 2.60442 2.60534 2.57956 2.57934 2.76779 2.52437 2.57368 2.75532 2.53930 2.49689 2.50959 2.57407 2.91564 2.89365 2.86660 2.05683 2.05695 2.06052 2.05860 2.05612 2.64565 2.64939 2.63283 2.62551 2.04685 2.90729 2.62209 2.04338 2.62658 2.04476 2.03776 2.05957 2.03863 2.05752 2.12110 1.91040 2.23898 1.79178 1.79049 1.93120 1.93940 1.87824 1.93495 1.86949 1.90820 1.94062 1.87899 1.88333 1.92587 1.93468 1.89865 1.92134 1.91548 1.81792 1.93660 1.96316 1.90563 2.14869 2.09779 2.03535 2.11317 2.03089 2.13897 2.13702 2.08081 2.06524 1.82773 1.97032 1.87973 1.96065 1.88228 1.93705 2.06533 2.10571 2.11212 2.06863 2.10583 2.10871 1.92731 2.14265 2.21317 2.07568 2.08657 2.12093 1.87883 1.90115 1.91605 1.90396 1.91668 1.94585 2.00455 2.12534 2.15326 1.68813 -0.44829 -2.48659 -0.97274 1.08928 -3.08504 -3.00167 -0.01736 1.45314 -0.65834 -2.70488 -1.49918 2.67253 0.62599 0.02205 -3.13066 2.99273 -0.15999 0.00756 -3.12610 -0.01612 3.13715 0.00506 3.13857 -3.00793 -0.92422 1.18027 1.11780 -3.08167 -0.97719 -0.97080 1.11291 -3.06579 1.04764 -3.11164 -0.97118 -3.07553 -0.95162 1.18884 -0.99489 1.12902 -3.01371 -1.84528 1.23856 2.28260 -0.91675 0.22539 -2.97396 -0.01965 3.10297 -3.10541 0.01722 -3.10517 0.01996 -0.01768 3.10745 3.11644 -0.01777 -0.00703 -3.14124 0.00796 -3.14125 -3.11731 0.01666 -1.13810 3.09873 0.97898 -3.10192 1.13491 -0.98484 1.02676 -1.01960 -3.13934 -3.13884 -0.00366 -0.00466 3.13053 3.13835 0.00320 0.00439 -3.13076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001075 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.685976e-08 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 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7669 1.7622 1.3782 1.3787 1.365 1.3649 1.4646 1.3358 1.3619 1.458 1.3438 1.3213 1.328 1.3622 1.5429 1.5313 1.5169 1.0884 1.0885 1.0904 1.0894 1.088 1.4 1.402 1.3932 1.3894 1.0831 1.5385 1.3875 1.0813 1.3899 1.082 1.0783 1.0899 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.8869 121.5306 109.4586 128.2828 102.6618 102.5889 110.6498 111.1215 107.6174 110.8612 107.1123 109.3325 111.1896 107.6572 107.9088 110.3433 110.848 108.7859 110.0849 109.7503 104.1598 110.9571 112.4821 109.1836 123.109 120.1949 116.6186 121.0775 116.3631 122.5511 122.4422 119.2211 118.3301 104.7192 112.8922 107.701 112.3358 107.845 110.9881 118.3382 120.6463 121.0141 118.5244 120.6551 120.8191 110.4255 122.7638 126.8073 118.9285 119.5529 121.5176 107.6486 108.9268 109.7822 109.0878 109.8194 111.4889 114.8514 121.7735 123.3735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 96.7187 -25.6873 -142.4732 -55.7101 62.4323 -176.7401 -171.9858 -0.9991 83.2714 -37.7053 -154.9654 -85.8819 153.1414 35.8813 1.2662 -179.3686 171.4717 -9.1632 0.4376 -179.111 -0.9235 179.7433 0.2867 179.8272 -172.3405 -52.9544 67.6239 64.0488 -176.5651 -55.9868 -55.6227 63.7635 -175.6583 60.0148 -178.2944 -55.657 -176.2247 -54.5339 68.1036 -57.0147 64.6761 -172.6865 -105.7347 70.9545 130.7754 -52.5354 12.9096 -170.4012 -1.1248 177.7871 -177.924 0.9878 -177.9123 1.1431 -1.0142 178.0413 178.5568 -1.0198 -0.403 -179.9797 0.4555 -179.9832 -178.608 0.9533 -65.2172 177.5367 56.0824 -177.7329 65.021 -56.4333 58.8237 -58.4224 -179.8766 -179.8436 -0.2106 -0.2686 179.3644 179.8158 0.185 0.2552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0426162286 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 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337005 0.000000 4.508851 8.636630 0.000000 5.997039 9.066088 2.156836 0.000000 6.510238 10.428508 2.761267 3.505993 0.000000 7.637978 10.813472 3.505720 2.744685 2.185317 0.000000 5.183943 8.120785 2.239424 2.230920 2.710233 2.730815 0.000000 3.667547 6.571908 4.801096 6.169575 5.147685 6.486802 4.229810 0.000000 3.581739 7.394592 4.715048 6.439271 5.027059 6.711218 4.706661 1.335484 0.000000 4.043019 6.351892 6.636010 8.169636 7.145469 8.631928 6.354822 2.174078 2.244481 0.000000 3.121277 6.032896 3.140805 4.057618 4.403296 5.129611 2.445811 2.451061 3.155172 4.287763 0.000000 4.010155 6.695146 3.963851 4.975944 4.262273 5.260687 2.910592 1.443882 2.422850 3.573774 1.533153 0.000000 4.311163 6.708458 2.800347 2.869993 4.034458 4.108184 1.435665 3.802258 4.509241 5.764137 1.526998 2.529165 0.000000 2.725245 4.524381 4.366347 5.093537 5.907704 6.493347 3.763202 2.928584 3.787646 4.141580 1.509268 2.499711 2.486041 0.000000 1.732688 3.973899 4.916657 5.912150 6.769333 7.549240 4.861934 3.440086 3.973318 4.006352 2.554924 3.508192 3.653324 1.393194 0.000000 3.991832 3.975488 5.408856 5.703691 6.717543 6.988987 4.328500 3.695656 4.804792 4.778985 2.514262 3.139377 2.979626 1.394337 2.373278 0.000000 5.420815 8.903644 1.357850 1.356348 2.339806 2.342327 1.335080 5.077592 5.261185 7.122315 3.280243 3.935474 2.390414 4.580962 5.446112 5.338977 0.000000 2.663586 2.687990 6.234415 7.064166 8.135193 8.812548 6.103116 4.490540 5.083513 4.567469 3.834154 4.676589 4.793647 2.434708 1.387378 2.761367 6.725824 0.000000 4.496368 2.697275 6.633320 6.886802 8.088349 8.327764 5.678654 4.688898 5.763057 5.265269 3.804797 4.399390 4.293136 2.434993 2.765076 1.383147 6.636062 2.408674 0.000000 3.925851 5.884894 5.997276 7.287015 6.471184 7.726558 5.365561 1.332946 2.181490 1.311301 3.321454 2.499273 4.707987 3.200556 3.453637 3.682420 6.284895 4.138759 4.331481 0.000000 3.955212 1.727358 6.970570 7.477350 8.702148 9.140661 6.429841 5.012526 5.868775 5.161441 4.305567 5.024614 5.034808 2.797048 2.384499 2.380710 7.225221 1.382804 1.384224 4.523732 0.000000 6.631053 10.324265 2.338649 2.341205 1.351877 1.351413 2.350237 5.807114 5.832804 7.874209 4.479111 4.731110 3.711184 5.900603 6.788981 6.639357 1.526773 8.112229 7.982973 7.099158 8.623623 0.000000 3.781616 7.222519 5.889370 7.642836 6.315701 8.016446 5.940937 2.057721 1.306830 1.345773 4.119943 3.443350 5.581439 4.357407 4.226776 5.285608 6.512811 5.071145 5.991950 2.062616 5.887107 7.130349 0.000000 2.548351 6.494276 2.531452 3.956028 4.155431 5.174560 2.699345 2.659742 2.878286 4.335109 1.089989 2.133239 2.134983 2.130791 2.641697 3.397604 3.107785 4.025108 4.562595 3.645198 4.794556 4.272392 3.875917 0.000000 4.673382 7.767184 3.627155 4.688833 3.318604 4.501150 2.567479 2.057770 2.594401 4.203133 2.175578 1.088372 2.764265 3.451980 4.434778 4.124055 3.487706 5.678724 5.432467 3.287100 6.082325 3.973262 3.799130 2.487031 0.000000 4.786258 6.542586 4.787675 5.437093 4.878835 5.564856 3.297898 2.062659 3.272116 3.925875 2.179965 1.090085 2.814478 2.760727 3.935696 2.882372 4.514364 4.903212 4.089869 2.675510 4.950648 5.282460 4.106397 3.053424 1.757017 0.000000 4.236972 6.548490 2.782582 2.547206 4.611800 4.486003 2.099381 4.603840 5.210809 6.408420 2.161597 3.475923 1.091028 2.708070 3.626489 3.220262 2.543840 4.665094 4.351601 5.429395 4.948894 4.034455 6.216765 2.480545 3.768864 3.807124 0.000000 5.066391 6.583856 3.817850 3.482858 4.644361 4.402455 2.010059 4.147597 5.082026 6.075087 2.175950 2.800545 1.088678 2.764308 4.090673 2.719609 3.162140 5.043709 3.993982 4.886799 4.987019 4.318611 6.090564 3.054545 3.120943 2.647462 1.756316 0.000000 4.868876 4.813670 5.477368 5.499981 6.434436 6.488243 3.986416 3.916387 5.127537 5.268694 2.709189 3.067781 2.773972 2.147670 3.363222 1.082292 5.142402 3.843283 2.116485 4.038478 3.351093 6.334200 5.748046 3.751463 3.918050 2.520231 3.205393 2.149008 0.000000 2.784041 2.838305 6.836354 7.799722 8.859646 9.645680 6.972030 5.176265 5.566392 4.915169 4.700835 5.538010 5.712294 3.409162 2.147034 3.842029 7.476513 1.080691 3.389938 4.755241 2.147195 8.854649 5.376343 4.704580 6.503571 5.856947 5.510834 6.053283 4.923925 0.000000 5.576969 2.858561 7.471948 7.508974 8.779426 8.842057 6.297940 5.478174 6.639079 6.029972 4.655518 5.114812 4.950113 3.407772 3.845731 2.141355 7.329082 3.391688 1.080730 5.050059 2.151554 8.639490 6.857009 5.506653 6.114461 4.610321 5.030953 4.441250 2.431399 4.288535 0.000000 4.464376 5.325095 6.541588 7.570498 7.033382 8.045194 5.617139 2.123152 3.208432 2.135732 3.586016 2.830366 4.810219 3.177844 3.575272 3.229920 6.672755 4.015884 3.704527 1.078938 4.064477 7.560090 3.120578 4.161966 3.737830 2.598566 5.523860 4.761337 3.506010 4.738788 4.262202 0.000000 7.073760 11.034366 2.603850 2.626343 2.003348 2.002479 3.297512 6.631430 6.503409 8.616916 5.282727 5.652979 4.553241 6.664729 7.421211 7.492066 2.184129 8.745091 8.803765 7.935990 9.349979 1.090733 7.772615 4.910957 4.910970 6.286424 4.691403 5.244816 7.265300 9.409002 9.502495 8.463217 0.000000 4.219516 7.946123 6.407481 8.307811 6.818188 8.666551 6.738072 3.097039 2.084173 2.134160 5.017826 4.428640 6.463618 5.276586 4.975603 6.279061 7.163681 5.764914 6.934205 3.104422 6.695647 7.691611 1.078911 4.607693 4.662410 5.151012 7.039396 7.054931 6.790375 5.903718 7.827252 4.133291 8.228644 0.000000 C13H11Cl2F4N3O 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 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3422995 0.1242281 0.1066514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395578 0.000000 4.363549 8.563682 0.000000 5.940861 9.051192 2.183122 0.000000 6.403870 10.533303 2.780515 3.543218 0.000000 7.581489 10.943876 3.542636 2.784194 2.203664 0.000000 5.164850 8.224468 2.261901 2.255035 2.757818 2.757209 0.000000 3.672726 6.693738 4.787478 6.172069 5.197213 6.511135 4.221448 0.000000 3.703740 7.622811 4.693355 6.426299 4.926504 6.615985 4.647587 1.361944 0.000000 3.990121 6.549919 6.547009 8.146280 7.121244 8.632286 6.350082 2.194311 2.261466 0.000000 3.150158 6.083623 3.128589 4.046866 4.473825 5.169616 2.455673 2.476416 3.235357 4.323328 0.000000 4.028028 6.754380 4.022197 5.012687 4.422396 5.352773 2.939287 1.458046 2.461245 3.608769 1.542881 0.000000 4.360939 6.793311 2.823848 2.872341 4.115327 4.155109 1.464637 3.817609 4.542632 5.806881 1.531270 2.528165 0.000000 2.763278 4.567694 4.299800 5.054556 5.974702 6.550176 3.797424 3.002169 3.942221 4.244594 1.516936 2.523555 2.510027 0.000000 1.766870 4.010341 4.801104 5.855392 6.765725 7.563106 4.875704 3.491436 4.141086 4.070944 2.565404 3.523391 3.688667 1.400026 0.000000 4.036941 4.015502 5.373637 5.682242 6.862077 7.115590 4.410004 3.806689 4.977295 4.956099 2.530986 3.181034 3.010758 1.401983 2.384220 0.000000 5.337459 8.916325 1.378214 1.378744 2.364877 2.367136 1.335814 5.065567 5.206907 7.075444 3.270988 3.979624 2.399951 4.557227 5.391374 5.353798 0.000000 2.692425 2.719623 6.115377 7.010509 8.148009 8.851871 6.140543 4.559019 5.269737 4.669866 3.853029 4.700136 4.843881 2.449523 1.393229 2.779015 6.681705 0.000000 4.541039 2.730137 6.577890 6.860249 8.225474 8.462211 5.767333 4.805567 5.956964 5.469062 3.825689 4.441191 4.336991 2.446572 2.775793 1.389356 6.646857 2.423552 0.000000 3.833215 5.984569 5.939364 7.283280 6.539609 7.796852 5.389667 1.343780 2.209068 1.328030 3.328175 2.521780 4.738280 3.245984 3.439647 3.805936 6.272698 4.149877 4.460828 0.000000 3.988581 1.762242 6.873561 7.431707 8.773639 9.228193 6.492893 5.104383 6.062433 5.326169 4.321480 5.052465 5.081695 2.805463 2.387808 2.388845 7.204116 1.387547 1.389938 4.595653 0.000000 6.527475 10.377792 2.357067 2.359634 1.365050 1.364923 2.371389 5.828041 5.752880 7.841401 4.507265 4.834052 3.750577 5.918658 6.753728 6.717519 1.538476 8.089708 8.054934 7.133832 8.644087 0.000000 3.861745 7.491184 5.823674 7.620958 6.204405 7.933932 5.901665 2.095161 1.321323 1.362165 4.198564 3.493892 5.633174 4.522565 4.396126 5.493079 6.450176 5.274885 6.230791 2.099456 6.118156 7.041005 0.000000 2.579202 6.546433 2.459539 3.905246 4.113649 5.124064 2.638170 2.662413 2.949525 4.327054 1.088425 2.140483 2.123742 2.139845 2.657493 3.412639 3.031878 4.046884 4.582778 3.611707 4.811846 4.209677 3.926677 0.000000 4.708197 7.822279 3.737312 4.723394 3.511530 4.560474 2.543204 2.067242 2.601998 4.235007 2.175538 1.088490 2.718591 3.466649 4.455865 4.143895 3.535200 5.706073 5.458008 3.317950 6.104669 4.087969 3.828449 2.499474 0.000000 4.773667 6.553019 4.886207 5.529844 5.155877 5.781483 3.415216 2.071856 3.299188 3.963579 2.183316 1.090384 2.843489 2.750600 3.908976 2.894842 4.629982 4.879722 4.094819 2.703862 4.932960 5.488523 4.151173 3.054803 1.771488 0.000000 4.323919 6.624042 2.770372 2.493823 4.638951 4.483208 2.100052 4.635649 5.283623 6.466101 2.173657 3.483074 1.089370 2.725398 3.675662 3.218274 2.510578 4.723653 4.367182 5.461002 4.986749 4.018099 6.302827 2.496909 3.741256 3.822177 0.000000 5.163890 6.772390 3.839781 3.486956 4.721690 4.443658 2.026990 4.163103 5.098951 6.158552 2.191541 2.768527 1.088049 2.853925 4.195063 2.838982 3.167272 5.181275 4.136950 4.958076 5.133306 4.352953 6.153247 3.051140 3.000149 2.653100 1.774695 0.000000 4.909166 4.858750 5.478275 5.497333 6.634020 6.657247 4.087666 4.025629 5.273071 5.451436 2.718504 3.109064 2.789685 2.149749 3.371754 1.083146 5.185317 3.861848 2.128802 4.185306 3.364280 6.457425 5.935931 3.757042 3.927000 2.556357 3.173103 2.243421 0.000000 2.806089 2.864075 6.698220 7.738977 8.832537 9.658605 6.997324 5.228215 5.746317 4.981590 4.719819 5.556074 5.764661 3.425105 2.155504 3.860297 7.417631 1.081317 3.405095 4.731255 2.154222 8.802811 5.566211 4.728595 6.531252 5.825840 5.581181 6.190743 4.943077 0.000000 5.622838 2.877536 7.438508 7.499583 8.962894 9.021577 6.412888 5.609147 6.837225 6.262167 4.683389 5.167686 5.000904 3.423756 3.857812 2.152708 7.365449 3.404102 1.082046 5.211257 2.154950 8.749844 7.108355 5.531560 6.147208 4.633947 5.042895 4.592614 2.455220 4.299994 0.000000 4.287572 5.316130 6.477591 7.572337 7.174236 8.191365 5.678138 2.130002 3.235647 2.154627 3.554955 2.845293 4.833632 3.140759 3.446970 3.296536 6.681989 3.898800 3.762310 1.078329 4.026657 7.647518 3.156837 4.088785 3.776061 2.634410 5.526753 4.852047 3.638735 4.582237 4.376838 0.000000 6.931333 11.017647 2.611647 2.617202 2.014503 2.014844 3.309288 6.652987 6.441112 8.564866 5.294700 5.755986 4.573057 6.644195 7.341006 7.522112 2.187050 8.665264 8.817753 7.950547 9.308721 1.089874 7.682015 4.842918 5.049976 6.479696 4.647530 5.260453 7.343344 9.296856 9.551556 8.516587 0.000000 4.355188 8.267118 6.332354 8.272677 6.631167 8.522355 6.675558 3.135428 2.100202 2.153139 5.108366 4.480750 6.517270 5.462568 5.186924 6.502167 7.078133 6.019794 7.199650 3.141191 6.969328 7.549091 1.078793 4.679521 4.690153 5.194127 7.137605 7.113274 6.984610 6.159974 8.102685 4.170039 8.088049 0.000000 C13H11Cl2F4N3O 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 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327879 0.1240318 0.1052951 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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2329.2894157725 34 34 34 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 -0.0419513243 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 611 A 588 A 588 950 611 94 94 2331.4855729451 34 34 34 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 -0.0424029235 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 611 A 588 A 588 950 611 94 94 2331.9836073462 34 34 34 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 -0.0423464879 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 611 A 588 A 588 950 611 94 94 2332.3428603003 34 34 34 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 -0.0423832567 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 611 A 588 A 588 950 611 94 94 2332.6107821721 34 34 34 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 -0.0424305819 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 611 A 588 A 588 950 611 94 94 2332.3565650202 34 34 34 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 -0.0424125734 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 611 A 588 A 588 950 611 94 94 2332.1742352992 34 34 34 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 -0.0424219475 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 611 A 588 A 588 950 611 94 94 2332.0420507993 34 34 34 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 -0.0424405453 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 611 A 588 A 588 950 611 94 94 2331.9651549787 34 34 34 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 -0.0424357332 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 611 A 588 A 588 950 611 94 94 2331.9361699088 34 34 34 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 -0.0424354052 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 611 A 588 A 588 950 611 94 94 2331.9511889738 34 34 34 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 -0.0424361253 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= 588 RedAO= T EigKep= 1.12D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.81D-07 NBFU= 586 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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24217777513 -2061.40592116705 -0.163743391919 -2061.65060926865 -0.244688101603 -2061.66202114125 -0.011411872601 -2061.67002939839 -0.008008257138 -2061.67040437914 -0.000374980752 -2061.67044474703 -0.000040367884 -2061.67044680403 -0.000002057001 -2061.67044706787 -0.000000263845 -2061.67044710812 -0.000000040247 -2061.67044710992 -0.000000001804 -2061.67044711051 -0.000000000583 -2061.67044711044 0.000000000068 -2061.67044711043 0.000000000005 -2061.67044711050 -0.000000000069 -2061.67044711 15 2.056140223448e+03 -9.567448321163e+03 3.099206096831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 4.81227381e-01 -1.92464532e+00 -1.15867146e+00 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 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002826265 -0.008249984 -0.012589464 -0.013750073 0.007726386 -0.000782612 -0.005904640 -0.005095923 -0.012137684 0.005750443 0.014047410 -0.003672693 -0.002880573 -0.010873934 0.002044818 0.005990764 0.003667924 0.009469315 0.005498846 -0.005837779 0.007566797 0.003680257 0.007851676 0.008984286 0.013995495 -0.007498211 -0.009451218 -0.014057361 -0.005174717 -0.002236055 0.000836524 -0.000195116 -0.003081126 0.006762878 0.001421904 0.007128170 -0.008915199 0.008315528 0.000463748 0.002305316 0.000826534 0.000965770 -0.001628636 0.004244734 0.004914239 0.001498983 0.001909063 0.004869456 -0.002862605 -0.002477940 0.005676953 -0.003374292 -0.000237421 -0.004049873 -0.000016199 0.002386808 0.004504452 -0.005924775 0.010414437 0.012687479 0.006729552 -0.004183851 0.000008923 0.004057843 0.000971672 -0.007695894 -0.005142959 -0.014388336 -0.011763486 0.001610511 0.000399370 0.001133993 0.000960219 0.000230269 -0.001276996 -0.001106209 0.001030151 -0.000028638 0.002567361 -0.001286290 -0.001269747 0.000658813 -0.001004170 0.000681515 0.000670186 -0.000747490 0.000271418 -0.000426332 -0.000104313 -0.000455563 -0.000933110 0.000800914 0.000529387 0.001103509 0.000731495 -0.000465187 -0.000650557 0.000585576 -0.000568929 0.000069754 -0.000206372 -0.000375553 0.014388336 0.005719260 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67533790577 -2061.67534107852 -0.000003172748 -2061.67534107779 0.000000000728 -2061.67534112197 -0.000000044179 -2061.67534112319 -0.000000001218 -2061.67534112338 -0.000000000197 -2061.67534112367 -0.000000000281 -2061.67534112333 0.000000000338 -2061.67534112356 -0.000000000229 -2061.67534112 9 2.055416192789e+03 -9.529898820420e+03 3.080889234706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT91576.200S Wed Aug 25 03:09:58 2021 2.10531959e-01 -2.05966404e+00 -1.33743864e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6753411 2.026E-9 1.32E-5 -7.0607151,-5.319182,12.3798971,-3.5842,-8.0085955,5.1719276 C01 [X(C13H11Cl2F4N3O1)] 0.6265852 1.9501618 1.3709639 0.000005719 -0.000015996 -0.000013097 -0.000018801 0.000008617 -0.000008868 0.000004834 -0.000005118 0.000005885 -0.000012586 -0.000032706 0.000005072 0.000002398 0.000004911 0.000003731 0.000001981 0.000002453 0.000003660 0.000004136 -0.000014671 0.000002581 -0.000040768 -0.000003924 0.000003911 -0.000026970 -0.000014760 0.000004880 0.000020535 -0.000003849 -0.000000132 0.000022759 0.000015794 0.000006607 0.000004241 0.000008609 -0.000008262 -0.000023571 0.000004463 0.000001858 0.000000813 -0.000022449 -0.000022747 -0.000000090 0.000011658 0.000023610 0.000002267 0.000004495 0.000007270 0.000011626 0.000048695 -0.000021981 -0.000014986 -0.000004118 -0.000025309 -0.000012954 0.000008146 -0.000003325 0.000036914 -0.000008721 -0.000012240 0.000022803 -0.000011586 0.000002022 -0.000002065 -0.000010747 0.000013802 0.000010761 0.000032985 0.000021374 -0.000002159 -0.000003053 -0.000000738 0.000002098 0.000001325 0.000010174 -0.000001909 0.000001375 0.000000953 0.000003611 -0.000000981 -0.000000895 -0.000000238 0.000003170 -0.000001197 -0.000002441 0.000002915 -0.000000904 0.000002897 -0.000003154 -0.000001423 0.000000279 0.000001841 -0.000007082 -0.000005865 -0.000001600 0.000005754 0.000003186 0.000001554 0.000001700 0.000001548 -0.000005572 0.000003356 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization tetraconazole CONF127 water EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF127 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 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 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 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/tetraconazole/water/CONF127/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 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7669 1.7622 1.3782 1.3787 1.365 1.3649 1.4646 1.3358 1.3619 1.458 1.3438 1.3213 1.328 1.3622 1.5429 1.5313 1.5169 1.0884 1.0885 1.0904 1.0894 1.088 1.4 1.402 1.3932 1.3894 1.0831 1.5385 1.3875 1.0813 1.3899 1.082 1.0783 1.0899 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.8869 121.5306 109.4586 128.2828 102.6618 102.5889 110.6498 111.1215 107.6174 110.8612 107.1123 109.3325 111.1896 107.6572 107.9088 110.3433 110.848 108.7859 110.0849 109.7503 104.1598 110.9571 112.4821 109.1836 123.109 120.1949 116.6186 121.0775 116.3631 122.5511 122.4422 119.2211 118.3301 104.7192 112.8922 107.701 112.3358 107.845 110.9881 118.3382 120.6463 121.0141 118.5244 120.6551 120.8191 110.4255 122.7638 126.8073 118.9285 119.5529 121.5176 107.6486 108.9268 109.7822 109.0878 109.8194 111.4889 114.8514 121.7735 123.3735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 96.7187 -25.6873 -142.4732 -55.7101 62.4323 -176.7401 -171.9858 -0.9991 83.2714 -37.7053 -154.9654 -85.8819 153.1414 35.8813 1.2662 -179.3686 171.4717 -9.1632 0.4376 -179.111 -0.9235 179.7433 0.2867 179.8272 -172.3405 -52.9544 67.6239 64.0488 -176.5651 -55.9868 -55.6227 63.7635 -175.6583 60.0148 -178.2944 -55.657 -176.2247 -54.5339 68.1036 -57.0147 64.6761 -172.6865 -105.7347 70.9545 130.7754 -52.5354 12.9096 -170.4012 -1.1248 177.7871 -177.924 0.9878 -177.9123 1.1431 -1.0142 178.0413 178.5568 -1.0198 -0.403 -179.9797 0.4555 -179.9832 -178.608 0.9533 -65.2172 177.5367 56.0824 -177.7329 65.021 -56.4333 58.8237 -58.4224 -179.8766 -179.8436 -0.2106 -0.2686 179.3644 179.8158 0.185 0.2552 -179.3756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00178 0.00319 0.00348 0.00485 0.00609 0.00614 0.00985 0.01115 0.01373 0.01660 0.01714 0.02036 0.02229 0.02396 0.02480 0.02706 0.02929 0.03117 0.03705 0.04279 0.04421 0.04615 0.04851 0.05134 0.05520 0.05831 0.05834 0.06596 0.07114 0.07305 0.08274 0.09165 0.09989 0.10280 0.11139 0.11408 0.11912 0.11965 0.12340 0.12576 0.13467 0.15061 0.15180 0.15375 0.15761 0.17078 0.17889 0.18099 0.18648 0.19755 0.20167 0.20545 0.20731 0.21400 0.22011 0.22417 0.23694 0.23952 0.24418 0.24922 0.25200 0.25356 0.26309 0.27077 0.27957 0.29039 0.31164 0.32624 0.32982 0.33404 0.33513 0.34222 0.34310 0.34663 0.34724 0.35103 0.35225 0.35546 0.36295 0.36441 0.36700 0.37119 0.37405 0.37667 0.37897 0.39949 0.41904 0.41946 0.43024 0.44398 0.46461 0.48541 0.48676 0.50555 0.50946 0.54813 Angle between quadratic step and forces= 74.96 degrees. 1 2 0.00047750 0.00000015 0.00000006 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 R33 R34 R35 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.33890 3.33015 2.60445 2.60545 2.57957 2.57933 2.76776 2.52432 2.57370 2.75531 2.53938 2.49694 2.50961 2.57412 2.91562 2.89368 2.86659 2.05683 2.05695 2.06053 2.05861 2.05612 2.64567 2.64936 2.63282 2.62550 2.04685 2.90730 2.62208 2.04339 2.62660 2.04477 2.03775 2.05956 2.03862 2.05752 2.12111 1.91041 2.23896 1.79179 1.79051 1.93120 1.93944 1.87828 1.93489 1.86946 1.90821 1.94063 1.87897 1.88336 1.92585 1.93466 1.89867 1.92134 1.91550 1.81793 1.93657 1.96318 1.90561 2.14866 2.09780 2.03538 2.11320 2.03092 2.13892 2.13702 2.08080 2.06525 1.82769 1.97034 1.87974 1.96063 1.88225 1.93711 2.06539 2.10568 2.11210 2.06864 2.10583 2.10869 1.92729 2.14263 2.21321 2.07569 2.08659 2.12088 1.87882 1.90113 1.91606 1.90394 1.91671 1.94585 2.00453 2.12535 2.15327 1.68806 -0.44833 -2.48663 -0.97233 1.08965 -3.08470 -3.00172 -0.01744 1.45336 -0.65808 -2.70466 -1.49892 2.67282 0.62625 0.02210 -3.13057 2.99275 -0.15993 0.00764 -3.12608 -0.01612 3.13711 0.00500 3.13858 -3.00791 -0.92423 1.18026 1.11786 -3.08164 -0.97715 -0.97080 1.11288 -3.06581 1.04746 -3.11182 -0.97140 -3.07570 -0.95180 1.18863 -0.99509 1.12881 -3.01395 -1.84542 1.23839 2.28246 -0.91692 0.22532 -2.97406 -0.01963 3.10297 -3.10536 0.01724 -3.10516 0.01995 -0.01770 3.10741 3.11640 -0.01780 -0.00703 -3.14124 0.00795 -3.14130 -3.11730 0.01664 -1.13826 3.09860 0.97882 -3.10202 1.13483 -0.98495 1.02667 -1.01966 -3.13944 -3.13886 -0.00368 -0.00469 3.13050 3.13838 0.00323 0.00445 -3.13069 0.00002 0.00002 -0.00000 -0.00004 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00005 0.00006 -0.00007 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00003 0.00004 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00041 0.00043 0.00043 -0.00074 -0.00068 -0.00062 0.00016 0.00005 -0.00052 -0.00063 -0.00057 -0.00039 -0.00050 -0.00044 -0.00003 -0.00014 -0.00015 -0.00027 -0.00006 -0.00001 -0.00001 0.00011 0.00004 -0.00000 0.00002 0.00013 0.00009 0.00001 0.00011 0.00008 0.00005 0.00015 0.00012 0.00044 0.00037 0.00043 0.00038 0.00031 0.00038 0.00041 0.00034 0.00040 0.00006 0.00016 0.00009 0.00020 0.00004 0.00014 0.00010 0.00013 0.00000 0.00003 -0.00012 -0.00009 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00005 -0.00002 0.00002 0.00011 0.00008 0.00012 0.00005 0.00003 0.00006 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00010 0.00011 0.00003 -0.00018 -0.00002 0.00001 0.00007 0.00005 0.00000 0.00001 -0.00008 -0.00006 -0.00001 -0.00005 0.00000 -0.00006 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00005 0.00002 0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00006 0.00002 0.00006 0.00002 -0.00002 0.00001 0.00005 -0.00005 0.00006 -0.00002 -0.00005 -0.00007 -0.00004 0.00002 0.00004 0.00003 0.00001 0.00006 -0.00003 -0.00002 -0.00003 -0.00002 0.00006 -0.00001 0.00001 -0.00000 0.00004 -0.00004 -0.00003 0.00005 0.00006 -0.00007 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00003 0.00004 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00041 0.00043 0.00043 -0.00074 -0.00068 -0.00062 0.00016 0.00005 -0.00052 -0.00063 -0.00057 -0.00039 -0.00050 -0.00044 -0.00003 -0.00014 -0.00015 -0.00027 -0.00006 -0.00001 -0.00001 0.00011 0.00004 -0.00000 0.00002 0.00013 0.00009 0.00001 0.00011 0.00008 0.00005 0.00015 0.00012 0.00044 0.00037 0.00043 0.00038 0.00031 0.00038 0.00041 0.00034 0.00040 0.00006 0.00016 0.00009 0.00020 0.00004 0.00014 0.00010 0.00013 0.00000 0.00003 -0.00012 -0.00009 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00005 -0.00002 0.00002 0.00011 0.00008 0.00012 0.00005 0.00003 0.00006 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 3.33900 3.33027 2.60448 2.60527 2.57955 2.57934 2.76783 2.52437 2.57370 2.75532 2.53930 2.49687 2.50960 2.57407 2.91563 2.89362 2.86662 2.05684 2.05696 2.06053 2.05860 2.05612 2.64565 2.64941 2.63285 2.62552 2.04685 2.90734 2.62209 2.04338 2.62660 2.04477 2.03776 2.05957 2.03864 2.05749 2.12108 1.91041 2.23897 1.79178 1.79050 1.93117 1.93938 1.87830 1.93495 1.86949 1.90820 1.94064 1.87902 1.88331 1.92591 1.93464 1.89862 1.92128 1.91546 1.81796 1.93661 1.96321 1.90562 2.14872 2.09776 2.03535 2.11317 2.03089 2.13898 2.13701 2.08081 2.06525 1.82773 1.97030 1.87970 1.96068 1.88231 1.93704 2.06533 2.10571 2.11212 2.06863 2.10582 2.10871 1.92730 2.14267 2.21315 2.07568 2.08656 2.12092 1.87883 1.90115 1.91607 1.90395 1.91669 1.94583 2.00456 2.12534 2.15326 1.68847 -0.44790 -2.48620 -0.97307 1.08897 -3.08532 -3.00156 -0.01739 1.45284 -0.65871 -2.70523 -1.49931 2.67232 0.62581 0.02207 -3.13072 2.99259 -0.16019 0.00758 -3.12609 -0.01613 3.13722 0.00504 3.13857 -3.00789 -0.92410 1.18035 1.11787 -3.08153 -0.97708 -0.97075 1.11304 -3.06570 1.04789 -3.11146 -0.97097 -3.07532 -0.95148 1.18901 -0.99468 1.12915 -3.01354 -1.84536 1.23855 2.28256 -0.91672 0.22535 -2.97392 -0.01953 3.10310 -3.10536 0.01727 -3.10528 0.01986 -0.01773 3.10741 3.11641 -0.01781 -0.00705 -3.14128 0.00796 -3.14125 -3.11732 0.01665 -1.13815 3.09868 0.97894 -3.10197 1.13486 -0.98488 1.02666 -1.01969 -3.13943 -3.13887 -0.00368 -0.00468 3.13051 3.13839 0.00324 0.00443 -3.13072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002043 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.584748e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.9511889738 34 34 34 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 -0.0424361253 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.395578 0.000000 4.363549 8.563682 0.000000 5.940861 9.051192 2.183122 0.000000 6.403870 10.533303 2.780515 3.543218 0.000000 7.581489 10.943876 3.542636 2.784194 2.203664 0.000000 5.164850 8.224468 2.261901 2.255035 2.757818 2.757209 0.000000 3.672726 6.693738 4.787478 6.172069 5.197213 6.511135 4.221448 0.000000 3.703740 7.622811 4.693355 6.426299 4.926504 6.615985 4.647587 1.361944 0.000000 3.990121 6.549919 6.547009 8.146280 7.121244 8.632286 6.350082 2.194311 2.261466 0.000000 3.150158 6.083623 3.128589 4.046866 4.473825 5.169616 2.455673 2.476416 3.235357 4.323328 0.000000 4.028028 6.754380 4.022197 5.012687 4.422396 5.352773 2.939287 1.458046 2.461245 3.608769 1.542881 0.000000 4.360939 6.793311 2.823848 2.872341 4.115327 4.155109 1.464637 3.817609 4.542632 5.806881 1.531270 2.528165 0.000000 2.763278 4.567694 4.299800 5.054556 5.974702 6.550176 3.797424 3.002169 3.942221 4.244594 1.516936 2.523555 2.510027 0.000000 1.766870 4.010341 4.801104 5.855392 6.765725 7.563106 4.875704 3.491436 4.141086 4.070944 2.565404 3.523391 3.688667 1.400026 0.000000 4.036941 4.015502 5.373637 5.682242 6.862077 7.115590 4.410004 3.806689 4.977295 4.956099 2.530986 3.181034 3.010758 1.401983 2.384220 0.000000 5.337459 8.916325 1.378214 1.378744 2.364877 2.367136 1.335814 5.065567 5.206907 7.075444 3.270988 3.979624 2.399951 4.557227 5.391374 5.353798 0.000000 2.692425 2.719623 6.115377 7.010509 8.148009 8.851871 6.140543 4.559019 5.269737 4.669866 3.853029 4.700136 4.843881 2.449523 1.393229 2.779015 6.681705 0.000000 4.541039 2.730137 6.577890 6.860249 8.225474 8.462211 5.767333 4.805567 5.956964 5.469062 3.825689 4.441191 4.336991 2.446572 2.775793 1.389356 6.646857 2.423552 0.000000 3.833215 5.984569 5.939364 7.283280 6.539609 7.796852 5.389667 1.343780 2.209068 1.328030 3.328175 2.521780 4.738280 3.245984 3.439647 3.805936 6.272698 4.149877 4.460828 0.000000 3.988581 1.762242 6.873561 7.431707 8.773639 9.228193 6.492893 5.104383 6.062433 5.326169 4.321480 5.052465 5.081695 2.805463 2.387808 2.388845 7.204116 1.387547 1.389938 4.595653 0.000000 6.527475 10.377792 2.357067 2.359634 1.365050 1.364923 2.371389 5.828041 5.752880 7.841401 4.507265 4.834052 3.750577 5.918658 6.753728 6.717519 1.538476 8.089708 8.054934 7.133832 8.644087 0.000000 3.861745 7.491184 5.823674 7.620958 6.204405 7.933932 5.901665 2.095161 1.321323 1.362165 4.198564 3.493892 5.633174 4.522565 4.396126 5.493079 6.450176 5.274885 6.230791 2.099456 6.118156 7.041005 0.000000 2.579202 6.546433 2.459539 3.905246 4.113649 5.124064 2.638170 2.662413 2.949525 4.327054 1.088425 2.140483 2.123742 2.139845 2.657493 3.412639 3.031878 4.046884 4.582778 3.611707 4.811846 4.209677 3.926677 0.000000 4.708197 7.822279 3.737312 4.723394 3.511530 4.560474 2.543204 2.067242 2.601998 4.235007 2.175538 1.088490 2.718591 3.466649 4.455865 4.143895 3.535200 5.706073 5.458008 3.317950 6.104669 4.087969 3.828449 2.499474 0.000000 4.773667 6.553019 4.886207 5.529844 5.155877 5.781483 3.415216 2.071856 3.299188 3.963579 2.183316 1.090384 2.843489 2.750600 3.908976 2.894842 4.629982 4.879722 4.094819 2.703862 4.932960 5.488523 4.151173 3.054803 1.771488 0.000000 4.323919 6.624042 2.770372 2.493823 4.638951 4.483208 2.100052 4.635649 5.283623 6.466101 2.173657 3.483074 1.089370 2.725398 3.675662 3.218274 2.510578 4.723653 4.367182 5.461002 4.986749 4.018099 6.302827 2.496909 3.741256 3.822177 0.000000 5.163890 6.772390 3.839781 3.486956 4.721690 4.443658 2.026990 4.163103 5.098951 6.158552 2.191541 2.768527 1.088049 2.853925 4.195063 2.838982 3.167272 5.181275 4.136950 4.958076 5.133306 4.352953 6.153247 3.051140 3.000149 2.653100 1.774695 0.000000 4.909166 4.858750 5.478275 5.497333 6.634020 6.657247 4.087666 4.025629 5.273071 5.451436 2.718504 3.109064 2.789685 2.149749 3.371754 1.083146 5.185317 3.861848 2.128802 4.185306 3.364280 6.457425 5.935931 3.757042 3.927000 2.556357 3.173103 2.243421 0.000000 2.806089 2.864075 6.698220 7.738977 8.832537 9.658605 6.997324 5.228215 5.746317 4.981590 4.719819 5.556074 5.764661 3.425105 2.155504 3.860297 7.417631 1.081317 3.405095 4.731255 2.154222 8.802811 5.566211 4.728595 6.531252 5.825840 5.581181 6.190743 4.943077 0.000000 5.622838 2.877536 7.438508 7.499583 8.962894 9.021577 6.412888 5.609147 6.837225 6.262167 4.683389 5.167686 5.000904 3.423756 3.857812 2.152708 7.365449 3.404102 1.082046 5.211257 2.154950 8.749844 7.108355 5.531560 6.147208 4.633947 5.042895 4.592614 2.455220 4.299994 0.000000 4.287572 5.316130 6.477591 7.572337 7.174236 8.191365 5.678138 2.130002 3.235647 2.154627 3.554955 2.845293 4.833632 3.140759 3.446970 3.296536 6.681989 3.898800 3.762310 1.078329 4.026657 7.647518 3.156837 4.088785 3.776061 2.634410 5.526753 4.852047 3.638735 4.582237 4.376838 0.000000 6.931333 11.017647 2.611647 2.617202 2.014503 2.014844 3.309288 6.652987 6.441112 8.564866 5.294700 5.755986 4.573057 6.644195 7.341006 7.522112 2.187050 8.665264 8.817753 7.950547 9.308721 1.089874 7.682015 4.842918 5.049976 6.479696 4.647530 5.260453 7.343344 9.296856 9.551556 8.516587 0.000000 4.355188 8.267118 6.332354 8.272677 6.631167 8.522355 6.675558 3.135428 2.100202 2.153139 5.108366 4.480750 6.517270 5.462568 5.186924 6.502167 7.078133 6.019794 7.199650 3.141191 6.969328 7.549091 1.078793 4.679521 4.690153 5.194127 7.137605 7.113274 6.984610 6.159974 8.102685 4.170039 8.088049 0.000000 C13H11Cl2F4N3O 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 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327879 0.1240318 0.1052951 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= 588 RedAO= T EigKep= 1.12D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.81D-07 NBFU= 586 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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67534112353 -2061.67534112350 0.000000000027 -2061.67534112 2 2.055416192410e+03 -9.529898818874e+03 3.080889233539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10539 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= 790000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.23D+02 6.40D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 5.04D+01 1.13D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.58D-01 4.47D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.37D-03 3.74D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 7.60D-06 2.54D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.53D-08 1.22D-05. 47 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.38D-11 3.87D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 3.22D-14 1.81D-08. 1 vectors produced by pass 8 Test12= 4.62D-14 1.00D-09 XBig12= 3.95D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 661 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.618 19.882 248.907 2.909 44.813 260.355 340.202 19.078 262.772 2.461 53.486 288.940 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78633.600S Wed Aug 25 04:04:52 2021 2.10531928e-01 -2.05966406e+00 -1.33743871e+00 3.21618068e+02 1.98816136e+01 2.48906629e+02 2.90884343e+00 4.48125610e+01 2.60355358e+02 -4.3461 0.0014 0.0016 0.0022 5.8385 8.3564 18.3447 26.2011 26.4603 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 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9813 25.9335 26.2934 32.7271 44.9104 61.8829 70.3496 84.4120 98.3143 128.6143 138.4161 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0.156379e+01 0.194178 0.447110 17 0.146660e+01 0.166310 0.382943 18 0.127741e+01 0.106330 0.244834 19 0.123763e+01 0.092590 0.213196 20 0.122682e+01 0.088782 0.204428 21 0.120577e+01 0.081266 0.187121 22 0.117446e+01 0.069837 0.160806 23 0.117319e+01 0.069370 0.159730 24 0.115796e+01 0.063693 0.146658 25 0.114290e+01 0.058007 0.133566 26 0.111466e+01 0.047144 0.108554 27 0.110466e+01 0.043228 0.099537 28 0.108921e+01 0.037113 0.085455 29 0.108544e+01 0.035606 0.081986 30 0.106622e+01 0.027846 0.064117 31 0.106495e+01 0.027330 0.062930 32 0.106327e+01 0.026645 0.061353 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.131648e+08 7.119413 16.393055 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6753411 1.095E-9 1.32E-5 0.2362134 0.257275 -2061.4180661 -2061.4171219 -2061.4937102 -7.0607152,-5.3191817,12.3798969,-3.5841995,-8.0085958,5.1719278 C01 [X(C13H11Cl2F4N3O1)] 0.6265852 1.9501618 1.3709639 -0.1982656 0.1527625 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0.0503587 0.0419093 -0.016322 -0.0286027 0.0297246 0.0256801 0.1161287 -0.0063027 0.0067578 0.0059629 0.0759478 -0.0930734 0.0064176 -0.0944775 0.1194675 307.8455714|-36.1687214|261.7106868|9.6495101|42.7043909|261.3237965 0.000005720 -0.000015997 -0.000013098 -0.000018804 0.000008619 -0.000008869 0.000004835 -0.000005116 0.000005887 -0.000012585 -0.000032703 0.000005072 0.000002397 0.000004909 0.000003731 0.000001980 0.000002452 0.000003658 0.000004137 -0.000014670 0.000002580 -0.000040761 -0.000003925 0.000003912 -0.000026968 -0.000014762 0.000004878 0.000020535 -0.000003850 -0.000000132 0.000022765 0.000015791 0.000006607 0.000004246 0.000008613 -0.000008261 -0.000023572 0.000004464 0.000001857 0.000000801 -0.000022446 -0.000022746 -0.000000097 0.000011664 0.000023614 0.000002262 0.000004497 0.000007268 0.000011622 0.000048688 -0.000021982 -0.000014984 -0.000004115 -0.000025303 -0.000012953 0.000008140 -0.000003326 0.000036907 -0.000008723 -0.000012243 0.000022815 -0.000011594 0.000002022 -0.000002062 -0.000010742 0.000013804 0.000010760 0.000032988 0.000021376 -0.000002159 -0.000003053 -0.000000738 0.000002096 0.000001325 0.000010173 -0.000001909 0.000001375 0.000000952 0.000003611 -0.000000982 -0.000000894 -0.000000238 0.000003169 -0.000001198 -0.000002442 0.000002915 -0.000000906 0.000002898 -0.000003154 -0.000001422 0.000000279 0.000001841 -0.000007084 -0.000005865 -0.000001598 0.000005755 0.000003186 0.000001553 0.000001700 0.000001549 -0.000005573 0.000003356 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF127/o #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 tetraconazole CONF127 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 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 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 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 611 A 588 A 588 950 611 94 94 2331.9511889738 34 34 34 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 -0.0424361253 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395578 0.000000 4.363549 8.563682 0.000000 5.940861 9.051192 2.183122 0.000000 6.403870 10.533303 2.780515 3.543218 0.000000 7.581489 10.943876 3.542636 2.784194 2.203664 0.000000 5.164850 8.224468 2.261901 2.255035 2.757818 2.757209 0.000000 3.672726 6.693738 4.787478 6.172069 5.197213 6.511135 4.221448 0.000000 3.703740 7.622811 4.693355 6.426299 4.926504 6.615985 4.647587 1.361944 0.000000 3.990121 6.549919 6.547009 8.146280 7.121244 8.632286 6.350082 2.194311 2.261466 0.000000 3.150158 6.083623 3.128589 4.046866 4.473825 5.169616 2.455673 2.476416 3.235357 4.323328 0.000000 4.028028 6.754380 4.022197 5.012687 4.422396 5.352773 2.939287 1.458046 2.461245 3.608769 1.542881 0.000000 4.360939 6.793311 2.823848 2.872341 4.115327 4.155109 1.464637 3.817609 4.542632 5.806881 1.531270 2.528165 0.000000 2.763278 4.567694 4.299800 5.054556 5.974702 6.550176 3.797424 3.002169 3.942221 4.244594 1.516936 2.523555 2.510027 0.000000 1.766870 4.010341 4.801104 5.855392 6.765725 7.563106 4.875704 3.491436 4.141086 4.070944 2.565404 3.523391 3.688667 1.400026 0.000000 4.036941 4.015502 5.373637 5.682242 6.862077 7.115590 4.410004 3.806689 4.977295 4.956099 2.530986 3.181034 3.010758 1.401983 2.384220 0.000000 5.337459 8.916325 1.378214 1.378744 2.364877 2.367136 1.335814 5.065567 5.206907 7.075444 3.270988 3.979624 2.399951 4.557227 5.391374 5.353798 0.000000 2.692425 2.719623 6.115377 7.010509 8.148009 8.851871 6.140543 4.559019 5.269737 4.669866 3.853029 4.700136 4.843881 2.449523 1.393229 2.779015 6.681705 0.000000 4.541039 2.730137 6.577890 6.860249 8.225474 8.462211 5.767333 4.805567 5.956964 5.469062 3.825689 4.441191 4.336991 2.446572 2.775793 1.389356 6.646857 2.423552 0.000000 3.833215 5.984569 5.939364 7.283280 6.539609 7.796852 5.389667 1.343780 2.209068 1.328030 3.328175 2.521780 4.738280 3.245984 3.439647 3.805936 6.272698 4.149877 4.460828 0.000000 3.988581 1.762242 6.873561 7.431707 8.773639 9.228193 6.492893 5.104383 6.062433 5.326169 4.321480 5.052465 5.081695 2.805463 2.387808 2.388845 7.204116 1.387547 1.389938 4.595653 0.000000 6.527475 10.377792 2.357067 2.359634 1.365050 1.364923 2.371389 5.828041 5.752880 7.841401 4.507265 4.834052 3.750577 5.918658 6.753728 6.717519 1.538476 8.089708 8.054934 7.133832 8.644087 0.000000 3.861745 7.491184 5.823674 7.620958 6.204405 7.933932 5.901665 2.095161 1.321323 1.362165 4.198564 3.493892 5.633174 4.522565 4.396126 5.493079 6.450176 5.274885 6.230791 2.099456 6.118156 7.041005 0.000000 2.579202 6.546433 2.459539 3.905246 4.113649 5.124064 2.638170 2.662413 2.949525 4.327054 1.088425 2.140483 2.123742 2.139845 2.657493 3.412639 3.031878 4.046884 4.582778 3.611707 4.811846 4.209677 3.926677 0.000000 4.708197 7.822279 3.737312 4.723394 3.511530 4.560474 2.543204 2.067242 2.601998 4.235007 2.175538 1.088490 2.718591 3.466649 4.455865 4.143895 3.535200 5.706073 5.458008 3.317950 6.104669 4.087969 3.828449 2.499474 0.000000 4.773667 6.553019 4.886207 5.529844 5.155877 5.781483 3.415216 2.071856 3.299188 3.963579 2.183316 1.090384 2.843489 2.750600 3.908976 2.894842 4.629982 4.879722 4.094819 2.703862 4.932960 5.488523 4.151173 3.054803 1.771488 0.000000 4.323919 6.624042 2.770372 2.493823 4.638951 4.483208 2.100052 4.635649 5.283623 6.466101 2.173657 3.483074 1.089370 2.725398 3.675662 3.218274 2.510578 4.723653 4.367182 5.461002 4.986749 4.018099 6.302827 2.496909 3.741256 3.822177 0.000000 5.163890 6.772390 3.839781 3.486956 4.721690 4.443658 2.026990 4.163103 5.098951 6.158552 2.191541 2.768527 1.088049 2.853925 4.195063 2.838982 3.167272 5.181275 4.136950 4.958076 5.133306 4.352953 6.153247 3.051140 3.000149 2.653100 1.774695 0.000000 4.909166 4.858750 5.478275 5.497333 6.634020 6.657247 4.087666 4.025629 5.273071 5.451436 2.718504 3.109064 2.789685 2.149749 3.371754 1.083146 5.185317 3.861848 2.128802 4.185306 3.364280 6.457425 5.935931 3.757042 3.927000 2.556357 3.173103 2.243421 0.000000 2.806089 2.864075 6.698220 7.738977 8.832537 9.658605 6.997324 5.228215 5.746317 4.981590 4.719819 5.556074 5.764661 3.425105 2.155504 3.860297 7.417631 1.081317 3.405095 4.731255 2.154222 8.802811 5.566211 4.728595 6.531252 5.825840 5.581181 6.190743 4.943077 0.000000 5.622838 2.877536 7.438508 7.499583 8.962894 9.021577 6.412888 5.609147 6.837225 6.262167 4.683389 5.167686 5.000904 3.423756 3.857812 2.152708 7.365449 3.404102 1.082046 5.211257 2.154950 8.749844 7.108355 5.531560 6.147208 4.633947 5.042895 4.592614 2.455220 4.299994 0.000000 4.287572 5.316130 6.477591 7.572337 7.174236 8.191365 5.678138 2.130002 3.235647 2.154627 3.554955 2.845293 4.833632 3.140759 3.446970 3.296536 6.681989 3.898800 3.762310 1.078329 4.026657 7.647518 3.156837 4.088785 3.776061 2.634410 5.526753 4.852047 3.638735 4.582237 4.376838 0.000000 6.931333 11.017647 2.611647 2.617202 2.014503 2.014844 3.309288 6.652987 6.441112 8.564866 5.294700 5.755986 4.573057 6.644195 7.341006 7.522112 2.187050 8.665264 8.817753 7.950547 9.308721 1.089874 7.682015 4.842918 5.049976 6.479696 4.647530 5.260453 7.343344 9.296856 9.551556 8.516587 0.000000 4.355188 8.267118 6.332354 8.272677 6.631167 8.522355 6.675558 3.135428 2.100202 2.153139 5.108366 4.480750 6.517270 5.462568 5.186924 6.502167 7.078133 6.019794 7.199650 3.141191 6.969328 7.549091 1.078793 4.679521 4.690153 5.194127 7.137605 7.113274 6.984610 6.159974 8.102685 4.170039 8.088049 0.000000 C13H11Cl2F4N3O 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 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327879 0.1240318 0.1052951 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= 588 RedAO= T EigKep= 1.12D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.81D-07 NBFU= 586 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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67534112348 -2061.67534112365 -0.000000000178 -2061.67534112 2 2.055416192526e+03 -9.529898819412e+03 3.080889233960e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT1227S Wed Aug 25 04:05:46 2021 GINC-DEPAZ21 PAULAPLA 25-Aug-2021 0 Wavefunction tetraconazole CONF127 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6753411 RMSD=3.693e-10 Dipole=0.6265851,1.9501618,1.3709639 Quadrupole=-7.0607151,-5.3191817,12.3798968,-3.5841995,-8.0085957,5.1719279 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.3991124403 -0.4181548765 -2.2165420011 0 -4.9720422325 3.0093520539 -0.0721001346 0 2.8657593603 -0.2082947772 -1.3179958844 0 3.9396030789 1.4632866337 -0.4131770811 0 4.2894562867 -1.9967984655 0.2649140557 0 5.3807118193 -0.3123838988 1.1748832782 0 2.6747189656 0.1443560471 0.9080626718 0 -0.8572608837 -2.1669699076 0.9673169725 0 -0.4955913191 -3.158055241 0.1060177138 0 -2.7397921939 -3.1315581868 0.3836662359 0 0.2735193088 -0.0316497333 0.4247482111 0 0.1054392566 -1.1799119515 1.4414713545 0 1.4189680021 0.8952306265 0.8414354886 0 -1.018311633 0.7463101768 0.2602936322 0 -1.8391244127 0.6358678545 -0.8684855901 0 -1.47914612 1.5743874995 1.2934815284 0 3.4856785227 0.1877669167 -0.1525311787 0 -3.0458802472 1.3218552568 -0.987854711 0 -2.6763649212 2.2743724691 1.2098204386 0 -2.1939703003 -2.1590507921 1.1047562608 0 -3.4462579639 2.1376607729 0.0606894017 0 4.7131155064 -0.7162537036 0.0549640531 0 -1.6559429404 -3.7065120529 -0.2081051394 0 0.5512425456 -0.4748478378 -0.52977494 0 1.0540216151 -1.6911827602 1.595104379 0 -0.2482500895 -0.800366737 2.4005266956 0 1.522686224 1.724758128 0.1429697531 0 1.290566587 1.2889503953 1.8475911869 0 -0.8928669775 1.6652161835 2.1997002139 0 -3.6561650974 1.2135441987 -1.8738954884 0 -3.0043259526 2.9059049745 2.0249468603 0 -2.7119202229 -1.4513299781 1.7321742993 0 5.3817436126 -0.6852782736 -0.8051533387 0 -1.7229842396 -4.549747646 -0.8776221067 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF127/o #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 tetraconazole CONF127 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 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 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 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 611 A 588 A 588 950 611 94 94 2331.9511889738 34 34 34 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 -0.0424361253 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395578 0.000000 4.363549 8.563682 0.000000 5.940861 9.051192 2.183122 0.000000 6.403870 10.533303 2.780515 3.543218 0.000000 7.581489 10.943876 3.542636 2.784194 2.203664 0.000000 5.164850 8.224468 2.261901 2.255035 2.757818 2.757209 0.000000 3.672726 6.693738 4.787478 6.172069 5.197213 6.511135 4.221448 0.000000 3.703740 7.622811 4.693355 6.426299 4.926504 6.615985 4.647587 1.361944 0.000000 3.990121 6.549919 6.547009 8.146280 7.121244 8.632286 6.350082 2.194311 2.261466 0.000000 3.150158 6.083623 3.128589 4.046866 4.473825 5.169616 2.455673 2.476416 3.235357 4.323328 0.000000 4.028028 6.754380 4.022197 5.012687 4.422396 5.352773 2.939287 1.458046 2.461245 3.608769 1.542881 0.000000 4.360939 6.793311 2.823848 2.872341 4.115327 4.155109 1.464637 3.817609 4.542632 5.806881 1.531270 2.528165 0.000000 2.763278 4.567694 4.299800 5.054556 5.974702 6.550176 3.797424 3.002169 3.942221 4.244594 1.516936 2.523555 2.510027 0.000000 1.766870 4.010341 4.801104 5.855392 6.765725 7.563106 4.875704 3.491436 4.141086 4.070944 2.565404 3.523391 3.688667 1.400026 0.000000 4.036941 4.015502 5.373637 5.682242 6.862077 7.115590 4.410004 3.806689 4.977295 4.956099 2.530986 3.181034 3.010758 1.401983 2.384220 0.000000 5.337459 8.916325 1.378214 1.378744 2.364877 2.367136 1.335814 5.065567 5.206907 7.075444 3.270988 3.979624 2.399951 4.557227 5.391374 5.353798 0.000000 2.692425 2.719623 6.115377 7.010509 8.148009 8.851871 6.140543 4.559019 5.269737 4.669866 3.853029 4.700136 4.843881 2.449523 1.393229 2.779015 6.681705 0.000000 4.541039 2.730137 6.577890 6.860249 8.225474 8.462211 5.767333 4.805567 5.956964 5.469062 3.825689 4.441191 4.336991 2.446572 2.775793 1.389356 6.646857 2.423552 0.000000 3.833215 5.984569 5.939364 7.283280 6.539609 7.796852 5.389667 1.343780 2.209068 1.328030 3.328175 2.521780 4.738280 3.245984 3.439647 3.805936 6.272698 4.149877 4.460828 0.000000 3.988581 1.762242 6.873561 7.431707 8.773639 9.228193 6.492893 5.104383 6.062433 5.326169 4.321480 5.052465 5.081695 2.805463 2.387808 2.388845 7.204116 1.387547 1.389938 4.595653 0.000000 6.527475 10.377792 2.357067 2.359634 1.365050 1.364923 2.371389 5.828041 5.752880 7.841401 4.507265 4.834052 3.750577 5.918658 6.753728 6.717519 1.538476 8.089708 8.054934 7.133832 8.644087 0.000000 3.861745 7.491184 5.823674 7.620958 6.204405 7.933932 5.901665 2.095161 1.321323 1.362165 4.198564 3.493892 5.633174 4.522565 4.396126 5.493079 6.450176 5.274885 6.230791 2.099456 6.118156 7.041005 0.000000 2.579202 6.546433 2.459539 3.905246 4.113649 5.124064 2.638170 2.662413 2.949525 4.327054 1.088425 2.140483 2.123742 2.139845 2.657493 3.412639 3.031878 4.046884 4.582778 3.611707 4.811846 4.209677 3.926677 0.000000 4.708197 7.822279 3.737312 4.723394 3.511530 4.560474 2.543204 2.067242 2.601998 4.235007 2.175538 1.088490 2.718591 3.466649 4.455865 4.143895 3.535200 5.706073 5.458008 3.317950 6.104669 4.087969 3.828449 2.499474 0.000000 4.773667 6.553019 4.886207 5.529844 5.155877 5.781483 3.415216 2.071856 3.299188 3.963579 2.183316 1.090384 2.843489 2.750600 3.908976 2.894842 4.629982 4.879722 4.094819 2.703862 4.932960 5.488523 4.151173 3.054803 1.771488 0.000000 4.323919 6.624042 2.770372 2.493823 4.638951 4.483208 2.100052 4.635649 5.283623 6.466101 2.173657 3.483074 1.089370 2.725398 3.675662 3.218274 2.510578 4.723653 4.367182 5.461002 4.986749 4.018099 6.302827 2.496909 3.741256 3.822177 0.000000 5.163890 6.772390 3.839781 3.486956 4.721690 4.443658 2.026990 4.163103 5.098951 6.158552 2.191541 2.768527 1.088049 2.853925 4.195063 2.838982 3.167272 5.181275 4.136950 4.958076 5.133306 4.352953 6.153247 3.051140 3.000149 2.653100 1.774695 0.000000 4.909166 4.858750 5.478275 5.497333 6.634020 6.657247 4.087666 4.025629 5.273071 5.451436 2.718504 3.109064 2.789685 2.149749 3.371754 1.083146 5.185317 3.861848 2.128802 4.185306 3.364280 6.457425 5.935931 3.757042 3.927000 2.556357 3.173103 2.243421 0.000000 2.806089 2.864075 6.698220 7.738977 8.832537 9.658605 6.997324 5.228215 5.746317 4.981590 4.719819 5.556074 5.764661 3.425105 2.155504 3.860297 7.417631 1.081317 3.405095 4.731255 2.154222 8.802811 5.566211 4.728595 6.531252 5.825840 5.581181 6.190743 4.943077 0.000000 5.622838 2.877536 7.438508 7.499583 8.962894 9.021577 6.412888 5.609147 6.837225 6.262167 4.683389 5.167686 5.000904 3.423756 3.857812 2.152708 7.365449 3.404102 1.082046 5.211257 2.154950 8.749844 7.108355 5.531560 6.147208 4.633947 5.042895 4.592614 2.455220 4.299994 0.000000 4.287572 5.316130 6.477591 7.572337 7.174236 8.191365 5.678138 2.130002 3.235647 2.154627 3.554955 2.845293 4.833632 3.140759 3.446970 3.296536 6.681989 3.898800 3.762310 1.078329 4.026657 7.647518 3.156837 4.088785 3.776061 2.634410 5.526753 4.852047 3.638735 4.582237 4.376838 0.000000 6.931333 11.017647 2.611647 2.617202 2.014503 2.014844 3.309288 6.652987 6.441112 8.564866 5.294700 5.755986 4.573057 6.644195 7.341006 7.522112 2.187050 8.665264 8.817753 7.950547 9.308721 1.089874 7.682015 4.842918 5.049976 6.479696 4.647530 5.260453 7.343344 9.296856 9.551556 8.516587 0.000000 4.355188 8.267118 6.332354 8.272677 6.631167 8.522355 6.675558 3.135428 2.100202 2.153139 5.108366 4.480750 6.517270 5.462568 5.186924 6.502167 7.078133 6.019794 7.199650 3.141191 6.969328 7.549091 1.078793 4.679521 4.690153 5.194127 7.137605 7.113274 6.984610 6.159974 8.102685 4.170039 8.088049 0.000000 C13H11Cl2F4N3O 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 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327879 0.1240318 0.1052951 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= 588 RedAO= T EigKep= 1.12D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.81D-07 NBFU= 586 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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67534112348 -2061.67534112347 0.000000000012 -2061.67534112 2 2.055416192526e+03 -9.529898819412e+03 3.080889233960e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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 4.9751 249.21 0.0113 0.000 93 95 0.18957 93 96 -0.33656 94 95 0.52479 94 96 0.24504 -2061.49251093 2 Singlet-A 5.4943 225.66 0.1089 0.000 93 95 0.34030 93 96 0.10272 94 95 -0.30073 94 96 0.52154 3 Singlet-A 5.6921 217.82 0.0002 0.000 94 97 0.53258 94 98 -0.43774 4 Singlet-A 5.7960 213.91 0.0174 0.000 92 95 0.60105 92 96 -0.11025 93 95 -0.30251 94 96 0.15900 5 Singlet-A 5.8694 211.24 0.1529 0.000 92 95 0.11732 92 96 0.51911 93 96 -0.40986 94 95 -0.16966 6 Singlet-A 5.9900 206.98 0.0783 0.000 92 96 -0.27576 93 96 -0.13152 93 97 -0.24293 93 98 0.20600 94 95 -0.10759 94 97 0.33645 94 98 0.39887 7 Singlet-A 6.0013 206.60 0.0139 0.000 92 97 0.11036 93 97 0.45247 93 98 -0.36544 94 97 0.19294 94 98 0.26339 8 Singlet-A 6.0893 203.61 0.2542 0.000 92 95 0.32793 93 95 0.47468 94 96 -0.34034 9 Singlet-A 6.1671 201.04 0.5196 0.000 90 95 -0.11672 92 96 0.35002 93 96 0.39229 94 95 0.27099 94 97 0.20809 94 98 0.21431 10 Singlet-A 6.3005 196.79 0.0140 0.000 91 95 0.48780 91 97 -0.33867 91 98 -0.30983 93 97 -0.11698 93 98 -0.12876 PT35121.200S Wed Aug 25 04:30:17 2021 GINC-DEPAZ21 PAULAPLA 25-Aug-2021 0 Electronic spectrum tetraconazole CONF127 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6753411 RMSD=3.633e-10 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.3991124403 -0.4181548765 -2.2165420011 0 -4.9720422325 3.0093520539 -0.0721001346 0 2.8657593603 -0.2082947772 -1.3179958844 0 3.9396030789 1.4632866337 -0.4131770811 0 4.2894562867 -1.9967984655 0.2649140557 0 5.3807118193 -0.3123838988 1.1748832782 0 2.6747189656 0.1443560471 0.9080626718 0 -0.8572608837 -2.1669699076 0.9673169725 0 -0.4955913191 -3.158055241 0.1060177138 0 -2.7397921939 -3.1315581868 0.3836662359 0 0.2735193088 -0.0316497333 0.4247482111 0 0.1054392566 -1.1799119515 1.4414713545 0 1.4189680021 0.8952306265 0.8414354886 0 -1.018311633 0.7463101768 0.2602936322 0 -1.8391244127 0.6358678545 -0.8684855901 0 -1.47914612 1.5743874995 1.2934815284 0 3.4856785227 0.1877669167 -0.1525311787 0 -3.0458802472 1.3218552568 -0.987854711 0 -2.6763649212 2.2743724691 1.2098204386 0 -2.1939703003 -2.1590507921 1.1047562608 0 -3.4462579639 2.1376607729 0.0606894017 0 4.7131155064 -0.7162537036 0.0549640531 0 -1.6559429404 -3.7065120529 -0.2081051394 0 0.5512425456 -0.4748478378 -0.52977494 0 1.0540216151 -1.6911827602 1.595104379 0 -0.2482500895 -0.800366737 2.4005266956 0 1.522686224 1.724758128 0.1429697531 0 1.290566587 1.2889503953 1.8475911869 0 -0.8928669775 1.6652161835 2.1997002139 0 -3.6561650974 1.2135441987 -1.8738954884 0 -3.0043259526 2.9059049745 2.0249468603 0 -2.7119202229 -1.4513299781 1.7321742993 0 5.3817436126 -0.6852782736 -0.8051533387 0 -1.7229842396 -4.549747646 -0.8776221067 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF127/o #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 tetraconazole CONF127 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 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 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 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 1150 A 1012 A 1012 1489 1150 94 94 2331.9511889738 34 34 34 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 -0.0424361253 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395578 0.000000 4.363549 8.563682 0.000000 5.940861 9.051192 2.183122 0.000000 6.403870 10.533303 2.780515 3.543218 0.000000 7.581489 10.943876 3.542636 2.784194 2.203664 0.000000 5.164850 8.224468 2.261901 2.255035 2.757818 2.757209 0.000000 3.672726 6.693738 4.787478 6.172069 5.197213 6.511135 4.221448 0.000000 3.703740 7.622811 4.693355 6.426299 4.926504 6.615985 4.647587 1.361944 0.000000 3.990121 6.549919 6.547009 8.146280 7.121244 8.632286 6.350082 2.194311 2.261466 0.000000 3.150158 6.083623 3.128589 4.046866 4.473825 5.169616 2.455673 2.476416 3.235357 4.323328 0.000000 4.028028 6.754380 4.022197 5.012687 4.422396 5.352773 2.939287 1.458046 2.461245 3.608769 1.542881 0.000000 4.360939 6.793311 2.823848 2.872341 4.115327 4.155109 1.464637 3.817609 4.542632 5.806881 1.531270 2.528165 0.000000 2.763278 4.567694 4.299800 5.054556 5.974702 6.550176 3.797424 3.002169 3.942221 4.244594 1.516936 2.523555 2.510027 0.000000 1.766870 4.010341 4.801104 5.855392 6.765725 7.563106 4.875704 3.491436 4.141086 4.070944 2.565404 3.523391 3.688667 1.400026 0.000000 4.036941 4.015502 5.373637 5.682242 6.862077 7.115590 4.410004 3.806689 4.977295 4.956099 2.530986 3.181034 3.010758 1.401983 2.384220 0.000000 5.337459 8.916325 1.378214 1.378744 2.364877 2.367136 1.335814 5.065567 5.206907 7.075444 3.270988 3.979624 2.399951 4.557227 5.391374 5.353798 0.000000 2.692425 2.719623 6.115377 7.010509 8.148009 8.851871 6.140543 4.559019 5.269737 4.669866 3.853029 4.700136 4.843881 2.449523 1.393229 2.779015 6.681705 0.000000 4.541039 2.730137 6.577890 6.860249 8.225474 8.462211 5.767333 4.805567 5.956964 5.469062 3.825689 4.441191 4.336991 2.446572 2.775793 1.389356 6.646857 2.423552 0.000000 3.833215 5.984569 5.939364 7.283280 6.539609 7.796852 5.389667 1.343780 2.209068 1.328030 3.328175 2.521780 4.738280 3.245984 3.439647 3.805936 6.272698 4.149877 4.460828 0.000000 3.988581 1.762242 6.873561 7.431707 8.773639 9.228193 6.492893 5.104383 6.062433 5.326169 4.321480 5.052465 5.081695 2.805463 2.387808 2.388845 7.204116 1.387547 1.389938 4.595653 0.000000 6.527475 10.377792 2.357067 2.359634 1.365050 1.364923 2.371389 5.828041 5.752880 7.841401 4.507265 4.834052 3.750577 5.918658 6.753728 6.717519 1.538476 8.089708 8.054934 7.133832 8.644087 0.000000 3.861745 7.491184 5.823674 7.620958 6.204405 7.933932 5.901665 2.095161 1.321323 1.362165 4.198564 3.493892 5.633174 4.522565 4.396126 5.493079 6.450176 5.274885 6.230791 2.099456 6.118156 7.041005 0.000000 2.579202 6.546433 2.459539 3.905246 4.113649 5.124064 2.638170 2.662413 2.949525 4.327054 1.088425 2.140483 2.123742 2.139845 2.657493 3.412639 3.031878 4.046884 4.582778 3.611707 4.811846 4.209677 3.926677 0.000000 4.708197 7.822279 3.737312 4.723394 3.511530 4.560474 2.543204 2.067242 2.601998 4.235007 2.175538 1.088490 2.718591 3.466649 4.455865 4.143895 3.535200 5.706073 5.458008 3.317950 6.104669 4.087969 3.828449 2.499474 0.000000 4.773667 6.553019 4.886207 5.529844 5.155877 5.781483 3.415216 2.071856 3.299188 3.963579 2.183316 1.090384 2.843489 2.750600 3.908976 2.894842 4.629982 4.879722 4.094819 2.703862 4.932960 5.488523 4.151173 3.054803 1.771488 0.000000 4.323919 6.624042 2.770372 2.493823 4.638951 4.483208 2.100052 4.635649 5.283623 6.466101 2.173657 3.483074 1.089370 2.725398 3.675662 3.218274 2.510578 4.723653 4.367182 5.461002 4.986749 4.018099 6.302827 2.496909 3.741256 3.822177 0.000000 5.163890 6.772390 3.839781 3.486956 4.721690 4.443658 2.026990 4.163103 5.098951 6.158552 2.191541 2.768527 1.088049 2.853925 4.195063 2.838982 3.167272 5.181275 4.136950 4.958076 5.133306 4.352953 6.153247 3.051140 3.000149 2.653100 1.774695 0.000000 4.909166 4.858750 5.478275 5.497333 6.634020 6.657247 4.087666 4.025629 5.273071 5.451436 2.718504 3.109064 2.789685 2.149749 3.371754 1.083146 5.185317 3.861848 2.128802 4.185306 3.364280 6.457425 5.935931 3.757042 3.927000 2.556357 3.173103 2.243421 0.000000 2.806089 2.864075 6.698220 7.738977 8.832537 9.658605 6.997324 5.228215 5.746317 4.981590 4.719819 5.556074 5.764661 3.425105 2.155504 3.860297 7.417631 1.081317 3.405095 4.731255 2.154222 8.802811 5.566211 4.728595 6.531252 5.825840 5.581181 6.190743 4.943077 0.000000 5.622838 2.877536 7.438508 7.499583 8.962894 9.021577 6.412888 5.609147 6.837225 6.262167 4.683389 5.167686 5.000904 3.423756 3.857812 2.152708 7.365449 3.404102 1.082046 5.211257 2.154950 8.749844 7.108355 5.531560 6.147208 4.633947 5.042895 4.592614 2.455220 4.299994 0.000000 4.287572 5.316130 6.477591 7.572337 7.174236 8.191365 5.678138 2.130002 3.235647 2.154627 3.554955 2.845293 4.833632 3.140759 3.446970 3.296536 6.681989 3.898800 3.762310 1.078329 4.026657 7.647518 3.156837 4.088785 3.776061 2.634410 5.526753 4.852047 3.638735 4.582237 4.376838 0.000000 6.931333 11.017647 2.611647 2.617202 2.014503 2.014844 3.309288 6.652987 6.441112 8.564866 5.294700 5.755986 4.573057 6.644195 7.341006 7.522112 2.187050 8.665264 8.817753 7.950547 9.308721 1.089874 7.682015 4.842918 5.049976 6.479696 4.647530 5.260453 7.343344 9.296856 9.551556 8.516587 0.000000 4.355188 8.267118 6.332354 8.272677 6.631167 8.522355 6.675558 3.135428 2.100202 2.153139 5.108366 4.480750 6.517270 5.462568 5.186924 6.502167 7.078133 6.019794 7.199650 3.141191 6.969328 7.549091 1.078793 4.679521 4.690153 5.194127 7.137605 7.113274 6.984610 6.159974 8.102685 4.170039 8.088049 0.000000 C13H11Cl2F4N3O 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 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327879 0.1240318 0.1052951 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= 1012 RedAO= T EigKep= 1.08D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 6.09D-07 NBFU= 1009 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= 1121 1121 1121 1121 1121 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67842875400 -2061.75903462866 -0.080605874655 -2061.75892066977 0.000113958888 -2061.75977898699 -0.000858317226 -2061.75983799751 -0.000059010519 -2061.75984145375 -0.000003456239 -2061.75984231887 -0.000000865121 -2061.75984236637 -0.000000047499 -2061.75984237472 -0.000000008344 -2061.75984237510 -0.000000000388 -2061.75984237506 0.000000000041 -2061.75984237498 0.000000000082 -2061.75984237 12 2.054998916533e+03 -9.530131982394e+03 3.081455171684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT34172S Wed Aug 25 04:54:05 2021 GINC-DEPAZ21 PAULAPLA 25-Aug-2021 0 Single Point tetraconazole CONF127 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7598424 RMSD=5.592e-09 Dipole=0.6436387,1.9112127,1.3738839 Quadrupole=-7.1253586,-5.178633,12.3039916,-3.4399801,-7.6875253,4.9560068 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.3991124403 -0.4181548765 -2.2165420011 0 -4.9720422325 3.0093520539 -0.0721001346 0 2.8657593603 -0.2082947772 -1.3179958844 0 3.9396030789 1.4632866337 -0.4131770811 0 4.2894562867 -1.9967984655 0.2649140557 0 5.3807118193 -0.3123838988 1.1748832782 0 2.6747189656 0.1443560471 0.9080626718 0 -0.8572608837 -2.1669699076 0.9673169725 0 -0.4955913191 -3.158055241 0.1060177138 0 -2.7397921939 -3.1315581868 0.3836662359 0 0.2735193088 -0.0316497333 0.4247482111 0 0.1054392566 -1.1799119515 1.4414713545 0 1.4189680021 0.8952306265 0.8414354886 0 -1.018311633 0.7463101768 0.2602936322 0 -1.8391244127 0.6358678545 -0.8684855901 0 -1.47914612 1.5743874995 1.2934815284 0 3.4856785227 0.1877669167 -0.1525311787 0 -3.0458802472 1.3218552568 -0.987854711 0 -2.6763649212 2.2743724691 1.2098204386 0 -2.1939703003 -2.1590507921 1.1047562608 0 -3.4462579639 2.1376607729 0.0606894017 0 4.7131155064 -0.7162537036 0.0549640531 0 -1.6559429404 -3.7065120529 -0.2081051394 0 0.5512425456 -0.4748478378 -0.52977494 0 1.0540216151 -1.6911827602 1.595104379 0 -0.2482500895 -0.800366737 2.4005266956 0 1.522686224 1.724758128 0.1429697531 0 1.290566587 1.2889503953 1.8475911869 0 -0.8928669775 1.6652161835 2.1997002139 0 -3.6561650974 1.2135441987 -1.8738954884 0 -3.0043259526 2.9059049745 2.0249468603 0 -2.7119202229 -1.4513299781 1.7321742993 0 5.3817436126 -0.6852782736 -0.8051533387 0 -1.7229842396 -4.549747646 -0.8776221067