Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization mefentrifluconazole CONF70 water EM64L-G16RevC.01 14-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 692 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H15ClF3N3O2)] C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 382.65970959999976 0 1 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2644757/Gau-25059.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2644757/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CONF70 #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 mefentrifluconazole CONF70 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 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7322 1.3435 1.334 1.3383 1.4075 0.9707 1.3654 1.3714 1.3371 1.4453 1.3301 1.3092 1.3129 1.3431 1.5349 1.5454 1.5248 1.407 1.3945 1.0907 1.0873 1.0886 1.0895 1.0914 1.3924 1.512 1.3826 1.0806 1.3832 1.0803 1.3825 1.0817 1.0784 1.0782 1.3883 1.3859 1.3858 1.0821 1.386 1.0818 1.3862 1.0811 1.3853 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 107.782 120.6353 120.9608 109.4731 129.1684 102.6393 102.2051 112.4376 107.8339 107.7871 111.3991 109.7783 107.4078 126.1485 117.3236 116.5067 112.2645 109.2886 107.6031 107.9033 112.9434 106.6521 111.1447 110.8416 110.6917 107.7999 108.179 108.0604 120.052 125.0067 114.9282 123.7467 119.8685 116.3848 121.3571 121.0992 117.5434 118.4786 119.4057 122.11 116.3025 123.9395 119.7277 105.1491 105.2087 111.1377 108.4234 113.2226 113.0972 110.5968 122.9728 126.4244 115.0788 121.5381 123.3829 122.0806 117.175 120.6516 119.5579 121.1573 119.2826 119.825 120.2144 119.9581 119.6189 119.6515 120.7271 119.418 119.7657 120.8152 119.5287 119.5468 120.9238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 -73.3004 49.8968 165.5715 -151.5254 30.4877 47.4932 -135.9919 -174.0236 -0.629 51.5118 -68.172 176.3887 -120.4471 119.869 4.4298 0.8979 -179.9438 173.5884 -7.2533 0.1782 -179.6851 -0.7263 -179.8487 0.3352 -179.8042 -24.0524 157.6906 -145.2303 36.5127 95.9285 -82.3285 -71.321 49.1673 166.7975 52.5071 172.9955 -69.3743 172.7554 -66.7563 50.8739 59.8275 179.6919 -60.4147 -62.9468 56.9177 176.8111 175.782 -64.3536 55.5398 178.2994 -3.0835 -3.4311 175.186 -177.9912 2.0312 3.5815 -176.3961 0.6902 -179.0869 -178.0608 2.1622 -165.2299 -47.1454 76.6933 13.4502 131.5346 -104.6267 -0.832 178.3201 179.1464 -1.7015 -175.8816 2.1952 3.9031 -178.0201 175.7994 -2.1224 -3.3285 178.7497 176.6955 -2.7586 0.2995 -179.1545 -176.2374 3.1979 0.3301 179.7654 -0.5207 -179.9518 178.9436 -0.4874 -0.7294 179.6454 179.8339 0.2086 -179.5931 0.118 -0.1683 179.5428 -179.779 0.5099 -0.1578 -179.8689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 719 A 692 A 1109 719 2650.4579867716 42 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= 692 RedAO= T EigKep= 1.04D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.50D-07 NBFU= 689 Berny optimization. local minimum Step number 15 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00437 0.00664 0.00803 0.01015 0.01375 0.01601 0.01637 0.01690 0.02047 0.02128 0.02234 0.02248 0.02254 0.02259 0.02265 0.02274 0.02274 0.02275 0.02277 0.02278 0.02280 0.02312 0.02318 0.02357 0.02500 0.02611 0.02660 0.03349 0.04721 0.04854 0.05569 0.05621 0.05710 0.05805 0.06293 0.07337 0.08066 0.09565 0.10907 0.12009 0.13226 0.15457 0.15824 0.15976 0.15992 0.16000 0.16000 0.16002 0.16005 0.16007 0.16030 0.16103 0.16334 0.16372 0.17288 0.19547 0.21475 0.22008 0.22519 0.22866 0.23141 0.23463 0.23620 0.23998 0.24538 0.24689 0.24936 0.25004 0.25041 0.25970 0.26709 0.27102 0.27654 0.28509 0.29587 0.30747 0.31087 0.32461 0.34677 0.34735 0.34819 0.34934 0.35107 0.35253 0.35745 0.35782 0.35811 0.35868 0.35875 0.35998 0.36198 0.36225 0.37061 0.40462 0.41671 0.42892 0.43505 0.43644 0.44850 0.46186 0.47432 0.47614 0.47921 0.47949 0.48030 0.48334 0.49117 0.49918 0.51190 0.51827 0.53239 0.53807 0.55790 0.56676 0.58285 0.58624 0.60938 0.63981 0.78363 -2.25316415e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.34022 2.57427 2.55633 2.56751 2.70198 1.83611 2.61935 2.63234 2.57776 2.75736 2.53536 2.49988 2.51137 2.56951 2.91808 2.93329 2.89156 2.67193 2.64910 2.05983 2.05436 2.06130 2.06217 2.06548 2.64288 2.86564 2.62356 2.04262 2.62050 2.04153 2.62317 2.04494 2.03719 2.03859 2.63285 2.62715 2.63025 2.04628 2.63321 2.04635 2.63066 2.04544 2.62799 2.04541 1.88298 2.08510 2.11543 1.90738 2.25225 1.79484 1.79414 1.96486 1.86902 1.85886 1.95445 1.92145 1.89101 2.20180 2.04777 2.03292 1.96356 1.89924 1.87318 1.87051 1.96693 1.88844 1.91286 1.92857 1.91700 1.89983 1.90150 1.90376 2.10227 2.17427 2.00611 2.15396 2.08829 2.04093 2.10954 2.11132 2.06225 2.07132 2.09819 2.11366 2.03320 2.15414 2.09515 1.83180 1.82822 1.95028 1.88102 1.97570 1.98459 1.92811 2.14295 2.21209 2.00012 2.12565 2.15740 2.11983 2.04683 2.11465 2.08442 2.09973 2.09903 2.08742 2.08899 2.10678 2.07995 2.09819 2.10502 2.07746 2.09922 2.10649 2.07931 2.08147 2.12240 -1.22879 0.92668 2.94700 -2.61728 0.56453 0.87054 -2.33601 -3.03002 -0.01327 0.96672 -1.10337 3.14006 -2.02295 2.19014 0.15039 0.01927 -3.13194 3.02330 -0.12792 0.00331 -3.13415 -0.01603 3.13566 0.00774 -3.13807 -0.40816 2.77505 -2.51532 0.66789 1.66295 -1.43703 -1.24906 0.83781 2.91335 0.91281 2.99968 -1.20797 3.03531 -1.16101 0.91454 1.03413 3.12772 -1.05434 -1.10090 0.99269 3.09381 3.03961 -1.14998 0.95114 3.13381 -0.04482 -0.04909 3.05547 -3.13426 0.00649 0.04487 -3.09757 0.01934 -3.13494 -3.08862 0.04028 -2.91333 -0.84964 1.30467 0.19305 2.25674 -1.87213 -0.00916 3.12739 3.13326 -0.01338 -3.08444 0.01838 0.06949 -3.11087 3.07652 -0.02350 -0.05998 3.12319 3.08461 -0.05988 0.01049 -3.13400 -3.07949 0.06132 -0.00264 3.13817 -0.00907 3.14084 3.13542 0.00215 -0.00642 3.14151 3.13596 0.00070 -3.14140 0.00001 -0.00816 3.13325 -3.13399 0.00779 0.00125 -3.14016 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 0.00000 -0.00000 0.00000 0.00000 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-0.00005 -0.00000 0.00002 0.00005 -0.00004 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00004 0.00001 0.00004 -0.00030 -0.00031 0.00037 0.00035 0.00010 -0.00002 0.00025 0.00026 0.00028 0.00040 0.00041 0.00043 -0.00006 0.00003 -0.00019 -0.00011 0.00010 -0.00002 0.00011 0.00002 -0.00014 -0.00002 0.00025 0.00017 0.00024 0.00017 0.00025 0.00017 0.00000 -0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00009 -0.00009 -0.00008 -0.00012 -0.00012 -0.00011 -0.00008 -0.00008 -0.00006 -0.00013 -0.00020 -0.00005 -0.00012 0.00006 0.00002 -0.00001 -0.00005 0.00008 0.00003 0.00014 0.00009 0.00008 0.00006 0.00006 0.00001 -0.00000 -0.00001 0.00005 0.00007 0.00009 0.00011 -0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00000 0.00000 0.00002 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 0.00001 3.34025 2.57428 2.55633 2.56751 2.70195 1.83611 2.61936 2.63236 2.57777 2.75736 2.53533 2.49986 2.51136 2.56951 2.91810 2.93330 2.89157 2.67193 2.64912 2.05982 2.05436 2.06131 2.06216 2.06548 2.64288 2.86560 2.62356 2.04263 2.62050 2.04154 2.62319 2.04494 2.03719 2.03860 2.63285 2.62715 2.63026 2.04628 2.63322 2.04636 2.63066 2.04544 2.62799 2.04540 1.88301 2.08511 2.11542 1.90737 2.25226 1.79485 1.79414 1.96490 1.86903 1.85884 1.95441 1.92144 1.89104 2.20184 2.04773 2.03292 1.96357 1.89922 1.87320 1.87050 1.96693 1.88842 1.91284 1.92860 1.91700 1.89983 1.90150 1.90376 2.10227 2.17425 2.00612 2.15396 2.08830 2.04092 2.10955 2.11131 2.06226 2.07132 2.09817 2.11368 2.03317 2.15417 2.09515 1.83181 1.82822 1.95027 1.88101 1.97566 1.98464 1.92812 2.14294 2.21208 2.00012 2.12566 2.15740 2.11981 2.04685 2.11466 2.08442 2.09973 2.09904 2.08742 2.08898 2.10679 2.07994 2.09820 2.10502 2.07745 2.09922 2.10649 2.07930 2.08146 2.12242 -1.22874 0.92669 2.94704 -2.61758 0.56422 0.87090 -2.33566 -3.02992 -0.01329 0.96697 -1.10311 3.14035 -2.02255 2.19055 0.15082 0.01921 -3.13192 3.02310 -0.12802 0.00341 -3.13416 -0.01591 3.13568 0.00761 -3.13808 -0.40792 2.77521 -2.51507 0.66806 1.66320 -1.43686 -1.24905 0.83780 2.91331 0.91283 2.99968 -1.20799 3.03531 -1.16102 0.91450 1.03403 3.12763 -1.05442 -1.10103 0.99257 3.09370 3.03953 -1.15006 0.95108 3.13368 -0.04502 -0.04914 3.05535 -3.13419 0.00651 0.04486 -3.09762 0.01942 -3.13492 -3.08849 0.04037 -2.91325 -0.84958 1.30472 0.19306 2.25674 -1.87214 -0.00911 3.12745 3.13334 -0.01327 -3.08448 0.01835 0.06950 -3.11085 3.07651 -0.02352 -0.06002 3.12314 3.08460 -0.05989 0.01049 -3.13400 -3.07948 0.06133 -0.00265 3.13817 -0.00907 3.14085 3.13542 0.00215 -0.00642 3.14150 3.13596 0.00070 -3.14139 0.00001 -0.00816 3.13324 -3.13399 0.00779 0.00125 -3.14016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001649 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.082489e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7676 1.3622 1.3528 1.3587 1.4298 0.9716 1.3861 1.393 1.3641 1.4591 1.3417 1.3229 1.329 1.3597 1.5442 1.5522 1.5301 1.4139 1.4018 1.09 1.0871 1.0908 1.0913 1.093 1.3986 1.5164 1.3883 1.0809 1.3867 1.0803 1.3881 1.0821 1.078 1.0788 1.3932 1.3902 1.3919 1.0828 1.3934 1.0829 1.3921 1.0824 1.3907 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 107.887 119.4674 121.2053 109.2851 129.0446 102.8366 102.7968 112.5783 107.0872 106.5047 111.9818 110.0907 108.347 126.1537 117.3288 116.4778 112.5035 108.8184 107.3254 107.1721 112.6966 108.1996 109.599 110.4988 109.8362 108.8522 108.9479 109.0773 120.4514 124.5763 114.9415 123.4128 119.6503 116.9369 120.8679 120.9697 118.1585 118.6781 120.2176 121.1036 116.4935 123.4231 120.0434 104.9542 104.7492 111.7426 107.7745 113.1995 113.7089 110.4723 122.7818 126.7432 114.5985 121.791 123.61 121.4575 117.2747 121.1607 119.4282 120.3059 120.2657 119.6004 119.6903 120.7094 119.1725 120.2172 120.6085 119.0298 120.2764 120.6928 119.1359 119.2594 121.6046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 -70.4043 53.0948 168.8509 -149.9588 32.3452 49.878 -133.8433 -173.6072 -0.7604 55.3892 -63.2183 179.9123 -115.9066 125.4859 8.6166 1.1041 -179.447 173.2221 -7.329 0.1898 -179.5733 -0.9182 179.66 0.4437 -179.798 -23.386 158.9984 -144.1171 38.2673 95.2799 -82.3357 -71.5657 48.0031 166.9228 52.3 171.8689 -69.2114 173.9105 -66.5207 52.399 59.2512 179.2052 -60.4095 -63.077 56.877 177.2623 174.157 -65.889 54.4963 179.5538 -2.5682 -2.8126 175.0654 -179.5798 0.3717 2.5709 -177.4776 1.1081 -179.6189 -176.9651 2.3079 -166.9217 -48.6809 74.752 11.0609 129.3017 -107.2654 -0.5249 179.1861 179.5224 -0.7666 -176.7253 1.0533 3.9818 -178.2397 176.2716 -1.3462 -3.4367 178.9455 176.7354 -3.4307 0.6009 -179.5652 -176.4419 3.5134 -0.1515 179.8038 -0.5198 179.9571 179.6463 0.1232 -0.3678 179.9951 179.6774 0.0403 -179.9888 0.0006 -0.4676 179.5218 -179.5642 0.4464 0.0714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0494997424 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 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.216213 0.000000 10.973587 2.126368 0.000000 11.216055 2.130547 2.167728 0.000000 11.475850 4.173574 2.666053 2.710649 0.000000 5.856817 4.677667 5.762650 5.503068 6.417752 0.000000 10.513551 6.023208 5.195036 4.594139 2.967634 6.110450 0.000000 11.228898 5.665490 5.019527 3.929238 2.818915 6.344067 1.337150 0.000000 10.252099 6.983098 6.734382 5.601948 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AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.272590 0.000000 10.944360 2.153300 0.000000 11.309005 2.155016 2.190449 0.000000 11.505329 4.186625 2.674876 2.679881 0.000000 5.913442 4.719502 5.785774 5.592545 6.483258 0.000000 10.639394 6.044751 5.222530 4.568506 2.987462 6.213188 0.000000 11.450856 5.730018 5.092612 3.941263 2.868167 6.532723 1.364093 0.000000 10.464991 6.966401 6.748110 5.559528 4.851258 6.189479 2.193943 2.257511 0.000000 10.337497 4.508481 3.116182 3.482126 1.429825 5.750674 2.504439 3.022334 4.483814 0.000000 9.034829 3.714575 3.020302 3.217163 2.474738 4.209302 2.955652 3.433845 4.350682 1.544180 0.000000 10.634978 5.889599 4.632272 4.609020 2.399595 6.430765 1.459130 2.460137 3.614601 1.552229 2.566769 0.000000 10.508244 5.066676 3.294388 4.457430 2.372523 6.449433 3.813183 4.470776 5.875534 1.530150 2.519752 2.499205 0.000000 9.040621 2.384479 2.397019 2.408821 2.974666 3.655964 4.014753 4.099224 5.059870 2.638147 1.413922 3.846526 3.478980 0.000000 7.901136 4.752156 4.318081 4.492118 3.722050 3.684359 3.152142 3.981749 4.174190 2.517392 1.401843 2.911034 3.240541 2.394113 0.000000 7.992113 2.622212 3.480848 3.335841 4.354485 2.357784 4.906130 5.021471 5.485230 3.901015 2.441209 4.932652 4.670592 1.398554 2.748836 0.000000 6.688246 4.895641 5.014636 5.067272 4.904936 2.442910 4.239557 4.937645 4.694359 3.830351 2.456840 4.250276 4.500494 2.799313 1.388329 2.403602 0.000000 6.754606 3.996275 4.667091 4.580484 5.149554 1.386103 4.997428 5.379161 5.316674 4.367041 2.826847 5.095621 5.090867 2.422595 2.388306 1.386709 1.388124 0.000000 10.328580 1.362245 1.352753 1.358669 2.842911 4.808442 4.795085 4.539532 5.952137 3.185988 2.594673 4.564820 3.871338 1.516431 3.829166 2.458491 4.309040 3.759763 0.000000 10.019414 6.760507 6.234369 5.465345 4.246489 5.991334 1.341653 2.206730 1.328957 3.584479 3.603637 2.528919 4.826643 4.613431 3.302939 5.183093 4.072445 4.950614 5.629942 0.000000 11.306990 6.326519 6.069496 4.646919 4.106640 6.484638 2.100616 1.322878 1.359728 4.140903 4.193281 3.499699 5.624744 4.719263 4.458226 5.343786 5.128257 5.522207 5.292094 2.101304 0.000000 4.522558 5.956843 6.864542 6.890317 7.510474 1.392977 7.016244 7.526592 6.949067 6.596799 5.100331 7.155900 7.124686 4.783054 4.279801 3.585092 2.912314 2.400271 6.020155 6.647140 7.449130 0.000000 4.025536 6.300384 6.933355 7.379408 7.720896 2.430460 7.440001 8.106495 7.698234 6.687636 5.287960 7.316196 6.915955 5.104091 4.420412 4.076847 3.204457 2.978439 6.329353 7.176578 8.208802 1.393242 0.000000 4.026083 7.078876 8.112927 7.906048 8.596485 2.376549 7.759911 8.238237 7.322293 7.694081 6.212943 8.084901 8.334147 5.932705 5.306783 4.711622 3.921257 3.521869 7.169665 7.186380 7.952936 1.390226 2.424528 0.000000 2.730982 7.668386 8.244645 8.760480 8.973059 3.690610 8.517830 9.281760 8.695903 7.857615 6.527501 8.371875 7.982074 6.457881 5.535593 5.465179 4.354106 4.322232 7.699489 8.143192 9.336463 2.404999 1.391869 2.796592 0.000000 2.731511 8.321796 9.262744 9.212000 9.742807 3.657381 8.806141 9.403527 8.371729 8.737143 7.303304 9.059266 9.245241 7.135419 6.273490 5.957061 4.912556 4.717530 8.407473 8.159606 9.118426 2.405851 2.799498 1.393433 2.429185 0.000000 1.767570 8.560419 9.302074 9.571124 9.891820 4.146065 9.130727 9.858251 8.986446 8.790566 7.419521 9.170064 9.070698 7.340000 6.351950 6.250569 5.071014 5.018350 8.619250 8.578856 9.733158 2.754996 2.400860 2.399234 1.392084 1.390673 0.000000 11.675403 6.484482 4.998384 5.023082 2.512171 7.482364 2.084053 2.771039 4.213027 2.143974 3.478511 1.090016 2.745542 4.663090 3.971112 5.858169 5.327154 6.133409 5.125302 3.232977 3.924363 8.230958 8.357312 9.173675 9.405027 10.145349 10.232396 0.000000 10.068649 6.525456 5.299213 5.489124 3.356323 6.431515 2.062924 3.325377 3.913457 2.212117 2.921958 1.087121 2.712304 4.321747 2.780872 5.241119 4.069589 5.142551 5.255925 2.632656 4.147904 6.956812 6.992644 7.854120 7.919080 8.697800 8.709388 1.763568 0.000000 10.594219 4.452669 2.558096 4.174841 2.606755 6.396555 4.640089 5.109554 6.618264 2.156600 2.774408 3.453314 1.090795 3.309806 3.680092 4.477856 4.763928 5.093546 3.406778 5.668863 6.260534 7.123278 6.858150 8.411214 7.967962 9.344628 9.130614 3.700673 3.752546 0.000000 9.756754 5.628516 4.063152 5.258878 3.331953 6.244519 4.097961 5.002324 6.042539 2.168330 2.737669 2.783768 1.091251 3.828175 2.973960 4.798887 4.153064 4.938468 4.523646 4.876196 6.032796 6.720063 6.365703 7.915521 7.310325 8.701113 8.415064 3.199368 2.557510 1.774802 0.000000 11.484030 5.885870 3.946234 5.041002 2.620658 7.512472 4.081349 4.696661 6.255207 2.161261 3.471454 2.679309 1.093004 4.442687 4.181942 5.698588 5.499301 6.143531 4.655160 5.191889 5.934868 8.187488 7.972953 9.372650 9.002307 10.270088 10.085550 2.476676 2.929335 1.777288 1.779092 0.000000 8.081631 5.748499 5.056687 5.306996 4.036743 4.547199 2.958782 4.078408 4.097330 2.680624 2.152382 2.569157 3.219570 3.383639 1.080909 3.829095 2.110792 3.351327 4.730420 2.990523 4.571582 4.929559 4.946857 5.854758 5.883308 6.673249 6.667250 3.594253 2.064650 3.910365 2.737892 3.997483 0.000000 8.250143 2.224885 3.720212 3.453487 5.033167 2.532438 5.826092 5.768950 6.274772 4.794513 3.425846 5.904299 5.523505 2.162879 3.828788 1.080331 3.369708 2.122269 2.632857 6.116125 6.028683 3.823739 4.397823 4.871419 5.774188 6.144103 6.504194 6.779642 6.282279 5.181768 5.726035 6.531571 4.908656 0.000000 11.657951 4.341677 3.240199 2.507195 0.971630 6.458966 2.564886 2.070277 4.174110 1.960066 2.718696 2.485972 3.216789 3.129141 3.878085 4.406015 4.976983 5.180143 3.042458 3.789890 3.270557 7.553107 7.929753 8.532160 9.201858 9.731704 10.012561 2.639595 3.539336 3.535332 4.075965 3.456341 4.218654 5.051945 0.000000 5.892817 5.939835 6.066509 6.129666 5.834783 2.721106 4.775839 5.608626 4.984114 4.663697 3.427585 4.837616 5.239849 3.881296 2.147256 3.391255 1.082135 2.156357 5.390698 4.348316 5.660542 2.685163 2.902152 3.470872 3.797519 4.256087 4.373138 5.914634 4.449725 5.594452 4.721438 6.189887 2.422815 4.268323 5.889921 0.000000 9.421563 7.329584 6.762335 6.248178 4.898270 6.005602 2.128007 3.233850 2.154625 3.974376 3.913220 2.856462 4.985425 5.043949 3.250989 5.496237 3.925894 5.022217 6.222188 1.078035 3.157696 6.444105 6.856291 6.936731 7.684744 7.765147 8.092058 3.607043 2.520419 5.887225 4.798062 5.372952 2.660981 6.491656 4.602995 3.957128 0.000000 11.954152 6.555140 6.511714 4.804014 4.713888 6.945855 3.140613 2.101764 2.153260 4.979084 4.977458 4.484690 6.484917 5.268403 5.344252 5.813312 5.896124 6.098442 5.648050 3.143775 1.078777 7.990856 8.862684 8.416426 10.019649 9.632450 10.352255 4.823165 5.200101 7.029393 6.975398 6.782770 5.567025 6.346169 3.787489 6.456787 4.171538 0.000000 4.882442 5.689564 6.133026 6.841267 7.078674 2.679365 7.137680 7.815420 7.696857 6.055966 4.724365 6.832187 6.121016 4.536943 4.008460 3.670069 3.015941 2.803673 5.686894 7.061017 8.088985 2.153201 1.082845 3.403511 2.151539 3.882307 3.386766 7.825677 6.539297 5.969699 5.579277 7.180561 4.574219 4.043300 7.396871 2.979964 6.787904 8.784268 0.000000 4.888938 7.119065 8.299286 7.803444 8.673118 2.582961 7.707059 8.045072 7.007639 7.883110 6.405089 8.214423 8.694635 6.054137 5.588015 4.821905 4.249620 3.747051 7.230527 7.068946 7.612687 2.143992 3.399815 1.082884 3.879355 2.157652 3.388315 9.294917 8.078204 8.801288 8.376755 9.714103 6.178670 4.902025 8.490616 3.903063 6.922141 7.959163 4.288977 0.000000 2.869912 8.151465 8.550451 9.303692 9.348749 4.575308 9.035488 9.876437 9.403777 8.187610 6.960433 8.731178 8.112048 6.964341 5.989873 6.090579 4.959832 5.035730 8.162191 8.734287 10.036685 3.389374 2.150658 3.878975 1.082401 3.408366 2.154975 9.718616 8.210959 8.061662 7.360754 9.096071 6.246970 6.427499 9.674331 4.425646 8.220790 10.776902 2.482385 4.961751 0.000000 2.872874 9.215799 10.229093 10.044158 10.622502 4.526744 9.507651 10.074014 8.862597 9.633870 8.209391 9.867241 10.211193 8.048168 7.159250 6.857166 5.807230 5.626893 9.315574 8.756275 9.670734 3.389659 3.881870 2.152677 3.409149 1.082382 2.154571 10.953595 9.499646 10.350615 9.671801 11.221458 7.518182 7.007754 10.549030 5.107386 8.348090 10.128281 4.964683 2.492154 4.301059 0.000000 C18H15ClF3N3O2 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 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2912289 0.0838998 0.0752560 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= 705 705 705 705 705 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2625.3637245442 42 42 42 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 -0.0491224018 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 719 A 692 A 692 1109 719 102 102 2612.8947007304 42 42 42 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 -0.0488849311 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 719 A 692 A 692 1109 719 102 102 2625.6425292587 42 42 42 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 -0.0486686973 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 719 A 692 A 692 1109 719 102 102 2625.3182095911 42 42 42 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 -0.0489547340 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 719 A 692 A 692 1109 719 102 102 2631.7128124100 42 42 42 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 -0.0493519804 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 719 A 692 A 692 1109 719 102 102 2636.0609925855 42 42 42 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 -0.0498157407 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 719 A 692 A 692 1109 719 102 102 2629.8276695876 42 42 42 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 -0.0494290095 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 719 A 692 A 692 1109 719 102 102 2630.7474162802 42 42 42 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 -0.0494976105 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 719 A 692 A 692 1109 719 102 102 2630.8847915075 42 42 42 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 -0.0495234360 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 719 A 692 A 692 1109 719 102 102 2630.3922586833 42 42 42 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 -0.0494839691 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 719 A 692 A 692 1109 719 102 102 2630.6982436974 42 42 42 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 -0.0495040354 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 719 A 692 A 692 1109 719 102 102 2630.8483291254 42 42 42 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 -0.0495083942 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 719 A 692 A 692 1109 719 102 102 2630.9055175046 42 42 42 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 -0.0495105836 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 719 A 692 A 692 1109 719 102 102 2630.9380319169 42 42 42 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 -0.0495130233 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= 692 RedAO= T EigKep= 1.08D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.08D-07 NBFU= 689 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= 705 705 705 705 705 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.23785186412 -1769.47404669109 -0.236194826971 -1769.78063872811 -0.306592037027 -1769.80150481036 -0.020866082243 -1769.81094378089 -0.009438970533 -1769.81152929589 -0.000585515002 -1769.81157692841 -0.000047632515 -1769.81157957656 -0.000002648155 -1769.81157983091 -0.000000254352 -1769.81157986977 -0.000000038859 -1769.81157987207 -0.000000002301 -1769.81157987257 -0.000000000497 -1769.81157987278 -0.000000000213 -1769.81157987257 0.000000000214 -1769.81157987261 -0.000000000041 -1769.81157987 15 1.764567124545e+03 -9.461204111286e+03 3.276406229199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. 9.25408301e-01 1.56530670e+00 2.10323889e+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 35 36 37 38 39 40 41 42 17 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014296939 0.001754824 -0.005852780 -0.003451754 -0.016539394 0.003376784 0.010333544 0.000380062 -0.012911551 0.010860336 0.005335170 0.012573369 0.013072921 -0.004182175 0.003963736 0.001132312 -0.008101414 0.010014077 -0.000810346 0.003498957 -0.012613519 0.016003389 -0.009291235 0.004353388 -0.009436572 0.005374972 0.011382252 -0.008938828 0.003416256 -0.008214704 0.000941811 0.000412465 -0.000485621 0.001792225 0.005075060 -0.007724817 0.001689670 -0.000957482 -0.006379929 -0.001117680 0.000307679 0.000093773 -0.001894586 0.004779620 -0.002949263 -0.000453692 -0.004231152 0.002986180 -0.003182754 0.003929100 -0.001013453 0.006340321 0.002355790 -0.003222377 -0.012352978 0.007845337 -0.002417336 -0.010852274 0.007736420 -0.010867166 0.003095275 -0.003416853 0.017781860 -0.006930308 0.002143476 -0.002763636 0.002854215 -0.001639559 -0.004150655 -0.000346487 -0.000270884 0.004782193 0.000436149 -0.000335918 -0.005147853 -0.003460629 0.000946905 0.004015811 0.007182288 -0.000908473 0.002997485 0.001315113 -0.001470858 0.001033217 -0.000777671 -0.000956515 0.000299568 0.000446665 -0.002254993 0.001993526 -0.001837011 0.000614974 0.000418726 0.001553231 0.001150213 0.001170900 0.000602785 0.000300556 0.000176853 0.000341927 -0.000312976 -0.000113828 -0.000337187 -0.000720034 0.002232467 -0.001070168 -0.001268453 0.000357413 0.000265877 -0.000676153 -0.000732707 0.000245794 -0.000213960 0.000701973 0.001573707 0.000267841 0.001046127 0.001541310 -0.000043164 0.000622041 -0.000771871 -0.000049610 -0.001044543 -0.001301130 0.000215576 0.000232015 0.017781860 0.005517646 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.81661259053 -1769.81661439695 -0.000001806417 -1769.81661440785 -0.000000010898 -1769.81661441998 -0.000000012131 -1769.81661442140 -0.000000001424 -1769.81661442123 0.000000000175 -1769.81661442119 0.000000000035 -1769.81661442125 -0.000000000062 -1769.81661442 8 1.763751708283e+03 -9.421472146380e+03 3.257004353158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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) PT192040.600S Tue Sep 14 23:15:51 2021 1.08964369e+00 1.56820325e+00 2.10124095e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.8166144 5.047E-9 6.347E-6 -19.0342472,8.1250057,10.9092415,6.402955,-7.7452154,-10.7765783 C01 [X(C18H15Cl1F3N3O2)] -1.2949873 1.7765296 -1.796872 -0.000011592 0.000003573 -0.000000373 -0.000005147 -0.000002575 0.000005974 0.000000645 -0.000002982 -0.000000135 -0.000003341 -0.000001671 -0.000003940 -0.000005343 0.000006413 -0.000001454 0.000005678 -0.000008910 -0.000005654 -0.000013423 0.000000150 -0.000004231 -0.000005661 0.000006413 -0.000001838 -0.000000661 -0.000005292 -0.000000557 0.000014395 -0.000006598 -0.000006922 0.000004974 -0.000011067 0.000001923 -0.000004659 -0.000007592 0.000001385 -0.000004658 -0.000011412 -0.000001222 0.000000394 -0.000004260 0.000002425 -0.000002658 0.000003986 -0.000007686 -0.000006920 0.000006881 0.000008069 0.000001464 0.000005383 -0.000001554 -0.000003684 -0.000001825 0.000009646 -0.000001693 0.000002581 0.000014964 0.000022881 0.000005696 -0.000014620 0.000010053 0.000010907 -0.000010493 -0.000005420 0.000009472 0.000007991 0.000004170 -0.000002574 0.000008964 -0.000001171 0.000007358 0.000005322 -0.000011133 0.000000372 -0.000002592 -0.000007712 0.000007209 0.000006806 0.000016320 0.000000612 0.000008298 0.000001998 -0.000005907 -0.000007308 0.000005327 0.000001475 -0.000008822 0.000000114 -0.000007766 0.000001030 0.000001539 -0.000007216 -0.000001511 0.000001623 -0.000006297 -0.000004803 -0.000002658 0.000001481 -0.000001991 0.000000221 0.000000352 0.000008070 0.000001773 -0.000006140 -0.000006742 0.000002974 0.000002326 -0.000003310 0.000001376 -0.000000661 -0.000006807 0.000002097 0.000005845 -0.000003437 -0.000002005 -0.000001664 0.000004199 0.000000873 0.000008024 0.000004285 -0.000001627 -0.000001517 0.000004973 0.000000275 0.000007418 0.000003676 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization mefentrifluconazole CONF70 water EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization mefentrifluconazole CONF70 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 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/mefentrifluconazole/water/CONF70/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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7676 1.3622 1.3528 1.3587 1.4298 0.9716 1.3861 1.393 1.3641 1.4591 1.3417 1.3229 1.329 1.3597 1.5442 1.5522 1.5301 1.4139 1.4018 1.09 1.0871 1.0908 1.0913 1.093 1.3986 1.5164 1.3883 1.0809 1.3867 1.0803 1.3881 1.0821 1.078 1.0788 1.3932 1.3902 1.3919 1.0828 1.3934 1.0829 1.3921 1.0824 1.3907 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 107.887 119.4674 121.2053 109.2851 129.0446 102.8366 102.7968 112.5783 107.0872 106.5047 111.9818 110.0907 108.347 126.1537 117.3288 116.4778 112.5035 108.8184 107.3254 107.1721 112.6966 108.1996 109.599 110.4988 109.8362 108.8522 108.9479 109.0773 120.4514 124.5763 114.9415 123.4128 119.6503 116.9369 120.8679 120.9697 118.1585 118.6781 120.2176 121.1036 116.4935 123.4231 120.0434 104.9542 104.7492 111.7426 107.7745 113.1995 113.7089 110.4723 122.7818 126.7432 114.5985 121.791 123.61 121.4575 117.2747 121.1607 119.4282 120.3059 120.2657 119.6004 119.6903 120.7094 119.1725 120.2172 120.6085 119.0298 120.2764 120.6928 119.1359 119.2594 121.6046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 -70.4043 53.0948 168.8509 -149.9588 32.3452 49.878 -133.8433 -173.6072 -0.7604 55.3892 -63.2183 179.9123 -115.9066 125.4859 8.6166 1.1041 -179.447 173.2221 -7.329 0.1898 -179.5733 -0.9182 179.66 0.4437 -179.798 -23.386 158.9984 -144.1171 38.2673 95.2799 -82.3357 -71.5657 48.0031 166.9228 52.3 171.8689 -69.2114 173.9105 -66.5207 52.399 59.2512 179.2052 -60.4095 -63.077 56.877 177.2623 174.157 -65.889 54.4963 179.5538 -2.5682 -2.8126 175.0654 -179.5798 0.3717 2.5709 -177.4776 1.1081 -179.6189 -176.9651 2.3079 -166.9217 -48.6809 74.752 11.0609 129.3017 -107.2654 -0.5249 179.1861 179.5224 -0.7666 -176.7253 1.0533 3.9818 -178.2397 176.2716 -1.3462 -3.4367 178.9455 176.7354 -3.4307 0.6009 -179.5652 -176.4419 3.5134 -0.1515 179.8038 -0.5198 179.9571 179.6463 0.1232 -0.3678 179.9951 179.6774 0.0403 -179.9888 0.0006 -0.4676 179.5218 -179.5642 0.4464 0.0714 -179.918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00266 0.00321 0.00493 0.00680 0.00812 0.00908 0.01126 0.01415 0.01621 0.01667 0.01733 0.01747 0.01827 0.01993 0.02118 0.02124 0.02336 0.02447 0.02505 0.02542 0.02627 0.02674 0.02716 0.02862 0.02982 0.03060 0.03688 0.04299 0.04474 0.04502 0.05038 0.05284 0.05721 0.06416 0.07152 0.07264 0.08146 0.08404 0.10802 0.11123 0.11233 0.11317 0.11428 0.11555 0.11649 0.11958 0.12037 0.12293 0.12357 0.12539 0.13041 0.14472 0.15072 0.15311 0.16975 0.17396 0.17503 0.17618 0.18179 0.18437 0.18609 0.19203 0.19310 0.20168 0.21437 0.21865 0.22136 0.22492 0.22959 0.23887 0.24047 0.24432 0.24964 0.25345 0.25726 0.27900 0.28139 0.29046 0.30086 0.30502 0.30803 0.32256 0.33623 0.33996 0.34099 0.34249 0.34587 0.34991 0.35284 0.35753 0.35978 0.36181 0.36203 0.36250 0.36410 0.36697 0.36714 0.37237 0.37574 0.38353 0.38991 0.40518 0.40910 0.41041 0.42868 0.43339 0.45275 0.46437 0.46688 0.46928 0.47301 0.48545 0.48774 0.50142 0.50886 0.51548 0.52960 0.55681 0.82866 Angle between quadratic step and forces= 76.98 degrees. 1 2 3 0.02497397 0.00045916 0.00000011 0.00015043 0.00000030 0.00000029 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.34022 2.57427 2.55633 2.56751 2.70198 1.83611 2.61935 2.63234 2.57776 2.75736 2.53536 2.49988 2.51137 2.56951 2.91808 2.93329 2.89156 2.67193 2.64910 2.05983 2.05436 2.06130 2.06217 2.06548 2.64288 2.86564 2.62356 2.04262 2.62050 2.04153 2.62317 2.04494 2.03719 2.03859 2.63285 2.62715 2.63025 2.04628 2.63321 2.04635 2.63066 2.04544 2.62799 2.04541 1.88298 2.08510 2.11543 1.90738 2.25225 1.79484 1.79414 1.96486 1.86902 1.85886 1.95445 1.92145 1.89101 2.20180 2.04777 2.03292 1.96356 1.89924 1.87318 1.87051 1.96693 1.88844 1.91286 1.92857 1.91700 1.89983 1.90150 1.90376 2.10227 2.17427 2.00611 2.15396 2.08829 2.04093 2.10954 2.11132 2.06225 2.07132 2.09819 2.11366 2.03320 2.15414 2.09515 1.83180 1.82822 1.95028 1.88102 1.97570 1.98459 1.92811 2.14295 2.21209 2.00012 2.12565 2.15740 2.11983 2.04683 2.11465 2.08442 2.09973 2.09903 2.08742 2.08899 2.10678 2.07995 2.09819 2.10502 2.07746 2.09922 2.10649 2.07931 2.08147 2.12240 -1.22879 0.92668 2.94700 -2.61728 0.56453 0.87054 -2.33601 -3.03002 -0.01327 0.96672 -1.10337 3.14006 -2.02295 2.19014 0.15039 0.01927 -3.13194 3.02330 -0.12792 0.00331 -3.13415 -0.01603 3.13566 0.00774 -3.13807 -0.40816 2.77505 -2.51532 0.66789 1.66295 -1.43703 -1.24906 0.83781 2.91335 0.91281 2.99968 -1.20797 3.03531 -1.16101 0.91454 1.03413 3.12772 -1.05434 -1.10090 0.99269 3.09381 3.03961 -1.14998 0.95114 3.13381 -0.04482 -0.04909 3.05547 -3.13426 0.00649 0.04487 -3.09757 0.01934 -3.13494 -3.08862 0.04028 -2.91333 -0.84964 1.30467 0.19305 2.25674 -1.87213 -0.00916 3.12739 3.13326 -0.01338 -3.08444 0.01838 0.06949 -3.11087 3.07652 -0.02350 -0.05998 3.12319 3.08461 -0.05988 0.01049 -3.13400 -3.07949 0.06132 -0.00264 3.13817 -0.00907 3.14084 3.13542 0.00215 -0.00642 3.14151 3.13596 0.00070 -3.14140 0.00001 -0.00816 3.13325 -3.13399 0.00779 0.00125 -3.14016 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 -0.00001 -0.00007 0.00008 0.00004 -0.00063 0.00083 -0.00001 0.00008 -0.00006 0.00001 0.00004 -0.00003 -0.00008 -0.00013 0.00002 0.00020 -0.00024 0.00001 0.00002 -0.00003 -0.00000 -0.00000 -0.00038 -0.00008 0.00032 0.00007 0.00045 0.00004 0.00005 -0.00006 0.00000 0.00000 -0.00027 -0.00056 -0.00015 0.00013 0.00029 -0.00002 0.00024 -0.00005 -0.00010 -0.00008 -0.00008 -0.00158 0.00010 -0.00001 0.00005 0.00002 -0.00001 -0.00011 0.00002 0.00004 0.00003 0.00016 -0.00015 -0.00019 0.00051 -0.00033 0.00012 -0.00007 -0.00023 0.00007 -0.00002 0.00014 0.00001 -0.00007 0.00009 0.00000 -0.00002 -0.00001 0.00024 -0.00027 0.00002 0.00022 0.00029 -0.00050 0.00015 -0.00001 -0.00014 0.00007 -0.00050 0.00043 -0.00122 0.00168 -0.00039 -0.00003 0.00002 0.00009 0.00006 -0.00022 0.00008 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00306 0.00246 0.00064 -0.00005 -0.00100 0.00105 -0.00039 0.00027 0.00012 -0.00044 0.00031 0.00012 -0.00016 0.00005 0.00011 -0.00022 -0.00017 0.00039 -0.00080 -0.00081 -0.00095 -0.03152 -0.03368 0.04172 0.04241 -0.00088 0.00018 0.00002 -0.00009 -0.00010 -0.00127 -0.00139 -0.00139 -0.00024 -0.00002 0.00093 0.00116 -0.00007 -0.00013 0.00019 -0.00005 -0.00007 -0.00001 -0.00064 -0.00037 -0.00061 -0.00034 -0.00055 -0.00028 0.00155 0.00159 0.00178 0.00145 0.00148 0.00168 0.00156 0.00160 0.00180 0.00004 0.00001 0.00000 0.00006 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00038 -0.00057 -0.00063 -0.00083 -0.00024 0.00001 0.00001 0.00025 0.00057 0.00032 0.00075 0.00051 0.00168 0.00156 0.00153 0.00150 0.00138 0.00135 0.00068 0.00038 0.00044 0.00014 -0.00199 0.00014 -0.00175 0.00039 0.00147 -0.00075 0.00177 -0.00045 0.00071 0.00006 -0.00006 -0.00071 -0.00064 -0.00023 -0.00010 0.00031 0.00029 0.00012 0.00094 0.00077 0.00003 0.00005 -0.00039 -0.00037 -0.00039 -0.00036 -0.00022 -0.00019 0.00024 0.00020 0.00022 0.00018 0.00007 0.00006 -0.00001 -0.00007 0.00008 0.00004 -0.00063 0.00083 -0.00001 0.00008 -0.00006 0.00001 0.00004 -0.00003 -0.00008 -0.00013 0.00002 0.00020 -0.00024 0.00001 0.00002 -0.00003 -0.00000 -0.00000 -0.00038 -0.00008 0.00032 0.00007 0.00045 0.00004 0.00005 -0.00006 0.00000 0.00000 -0.00027 -0.00056 -0.00015 0.00013 0.00029 -0.00002 0.00024 -0.00005 -0.00010 -0.00008 -0.00008 -0.00158 0.00010 -0.00001 0.00005 0.00002 -0.00001 -0.00011 0.00002 0.00004 0.00003 0.00016 -0.00015 -0.00019 0.00051 -0.00033 0.00012 -0.00007 -0.00023 0.00007 -0.00002 0.00014 0.00001 -0.00007 0.00009 0.00000 -0.00002 -0.00001 0.00024 -0.00027 0.00002 0.00022 0.00029 -0.00050 0.00015 -0.00001 -0.00014 0.00007 -0.00050 0.00043 -0.00122 0.00168 -0.00039 -0.00003 0.00002 0.00009 0.00006 -0.00022 0.00008 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00306 0.00246 0.00064 -0.00005 -0.00100 0.00105 -0.00039 0.00027 0.00012 -0.00044 0.00031 0.00012 -0.00016 0.00005 0.00011 -0.00022 -0.00017 0.00039 -0.00080 -0.00081 -0.00095 -0.03151 -0.03368 0.04172 0.04241 -0.00088 0.00018 0.00002 -0.00009 -0.00010 -0.00127 -0.00139 -0.00139 -0.00024 -0.00002 0.00093 0.00116 -0.00007 -0.00013 0.00019 -0.00005 -0.00007 -0.00001 -0.00064 -0.00037 -0.00061 -0.00034 -0.00055 -0.00028 0.00155 0.00159 0.00178 0.00145 0.00148 0.00168 0.00156 0.00160 0.00180 0.00004 0.00001 0.00000 0.00006 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00038 -0.00057 -0.00063 -0.00083 -0.00024 0.00001 0.00001 0.00025 0.00057 0.00033 0.00075 0.00051 0.00168 0.00156 0.00153 0.00150 0.00138 0.00135 0.00068 0.00038 0.00044 0.00014 -0.00199 0.00014 -0.00175 0.00039 0.00147 -0.00075 0.00177 -0.00045 0.00071 0.00006 -0.00006 -0.00071 -0.00064 -0.00023 -0.00010 0.00031 0.00029 0.00012 0.00094 0.00077 0.00003 0.00005 -0.00039 -0.00037 -0.00039 -0.00036 -0.00022 -0.00019 0.00024 0.00020 0.00022 0.00018 3.34029 2.57433 2.55632 2.56745 2.70206 1.83615 2.61873 2.63317 2.57775 2.75743 2.53530 2.49988 2.51140 2.56949 2.91800 2.93316 2.89158 2.67213 2.64886 2.05984 2.05438 2.06128 2.06217 2.06547 2.64251 2.86556 2.62388 2.04269 2.62095 2.04157 2.62323 2.04488 2.03719 2.03860 2.63257 2.62658 2.63010 2.04641 2.63350 2.04634 2.63090 2.04539 2.62789 2.04533 1.88291 2.08352 2.11553 1.90737 2.25230 1.79486 1.79413 1.96475 1.86905 1.85890 1.95449 1.92160 1.89086 2.20161 2.04828 2.03260 1.96367 1.89917 1.87295 1.87057 1.96690 1.88857 1.91287 1.92850 1.91709 1.89983 1.90148 1.90375 2.10252 2.17399 2.00613 2.15418 2.08858 2.04043 2.10969 2.11131 2.06211 2.07140 2.09769 2.11408 2.03197 2.15582 2.09477 1.83177 1.82824 1.95037 1.88108 1.97549 1.98468 1.92813 2.14293 2.21208 2.00011 2.12566 2.15741 2.11678 2.04929 2.11529 2.08437 2.09873 2.10008 2.08703 2.08926 2.10690 2.07952 2.09850 2.10514 2.07731 2.09927 2.10659 2.07909 2.08130 2.12279 -1.22958 0.92587 2.94605 -2.64879 0.53085 0.91226 -2.29360 -3.03090 -0.01309 0.96674 -1.10346 3.13997 -2.02422 2.18876 0.14900 0.01902 -3.13196 3.02423 -0.12676 0.00324 -3.13427 -0.01584 3.13561 0.00767 -3.13808 -0.40880 2.77468 -2.51593 0.66755 1.66240 -1.43731 -1.24750 0.83940 2.91514 0.91426 3.00116 -1.20629 3.03688 -1.15941 0.91633 1.03417 3.12773 -1.05434 -1.10084 0.99271 3.09383 3.03963 -1.15000 0.95112 3.13342 -0.04540 -0.04972 3.05464 -3.13449 0.00650 0.04488 -3.09731 0.01991 -3.13462 -3.08787 0.04079 -2.91166 -0.84808 1.30620 0.19455 2.25812 -1.87078 -0.00848 3.12777 3.13370 -0.01323 -3.08643 0.01853 0.06775 -3.11048 3.07799 -0.02425 -0.05821 3.12274 3.08533 -0.05982 0.01043 -3.13472 -3.08013 0.06109 -0.00274 3.13848 -0.00878 3.14096 3.13636 0.00292 -0.00639 3.14156 3.13558 0.00034 3.14139 -0.00035 -0.00838 3.13306 -3.13375 0.00799 0.00146 -3.13998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.126131 0.025028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.755174e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2630.9380319169 42 42 42 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 -0.0495130233 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.272590 0.000000 10.944360 2.153300 0.000000 11.309005 2.155016 2.190449 0.000000 11.505329 4.186625 2.674876 2.679881 0.000000 5.913442 4.719502 5.785774 5.592545 6.483258 0.000000 10.639394 6.044751 5.222530 4.568506 2.987462 6.213188 0.000000 11.450856 5.730018 5.092612 3.941263 2.868167 6.532723 1.364093 0.000000 10.464991 6.966401 6.748110 5.559528 4.851258 6.189479 2.193943 2.257511 0.000000 10.337497 4.508481 3.116182 3.482126 1.429825 5.750674 2.504439 3.022334 4.483814 0.000000 9.034829 3.714575 3.020302 3.217163 2.474738 4.209302 2.955652 3.433845 4.350682 1.544180 0.000000 10.634978 5.889599 4.632272 4.609020 2.399595 6.430765 1.459130 2.460137 3.614601 1.552229 2.566769 0.000000 10.508244 5.066676 3.294388 4.457430 2.372523 6.449433 3.813183 4.470776 5.875534 1.530150 2.519752 2.499205 0.000000 9.040621 2.384479 2.397019 2.408821 2.974666 3.655964 4.014753 4.099224 5.059870 2.638147 1.413922 3.846526 3.478980 0.000000 7.901136 4.752156 4.318081 4.492118 3.722050 3.684359 3.152142 3.981749 4.174190 2.517392 1.401843 2.911034 3.240541 2.394113 0.000000 7.992113 2.622212 3.480848 3.335841 4.354485 2.357784 4.906130 5.021471 5.485230 3.901015 2.441209 4.932652 4.670592 1.398554 2.748836 0.000000 6.688246 4.895641 5.014636 5.067272 4.904936 2.442910 4.239557 4.937645 4.694359 3.830351 2.456840 4.250276 4.500494 2.799313 1.388329 2.403602 0.000000 6.754606 3.996275 4.667091 4.580484 5.149554 1.386103 4.997428 5.379161 5.316674 4.367041 2.826847 5.095621 5.090867 2.422595 2.388306 1.386709 1.388124 0.000000 10.328580 1.362245 1.352753 1.358669 2.842911 4.808442 4.795085 4.539532 5.952137 3.185988 2.594673 4.564820 3.871338 1.516431 3.829166 2.458491 4.309040 3.759763 0.000000 10.019414 6.760507 6.234369 5.465345 4.246489 5.991334 1.341653 2.206730 1.328957 3.584479 3.603637 2.528919 4.826643 4.613431 3.302939 5.183093 4.072445 4.950614 5.629942 0.000000 11.306990 6.326519 6.069496 4.646919 4.106640 6.484638 2.100616 1.322878 1.359728 4.140903 4.193281 3.499699 5.624744 4.719263 4.458226 5.343786 5.128257 5.522207 5.292094 2.101304 0.000000 4.522558 5.956843 6.864542 6.890317 7.510474 1.392977 7.016244 7.526592 6.949067 6.596799 5.100331 7.155900 7.124686 4.783054 4.279801 3.585092 2.912314 2.400271 6.020155 6.647140 7.449130 0.000000 4.025536 6.300384 6.933355 7.379408 7.720896 2.430460 7.440001 8.106495 7.698234 6.687636 5.287960 7.316196 6.915955 5.104091 4.420412 4.076847 3.204457 2.978439 6.329353 7.176578 8.208802 1.393242 0.000000 4.026083 7.078876 8.112927 7.906048 8.596485 2.376549 7.759911 8.238237 7.322293 7.694081 6.212943 8.084901 8.334147 5.932705 5.306783 4.711622 3.921257 3.521869 7.169665 7.186380 7.952936 1.390226 2.424528 0.000000 2.730982 7.668386 8.244645 8.760480 8.973059 3.690610 8.517830 9.281760 8.695903 7.857615 6.527501 8.371875 7.982074 6.457881 5.535593 5.465179 4.354106 4.322232 7.699489 8.143192 9.336463 2.404999 1.391869 2.796592 0.000000 2.731511 8.321796 9.262744 9.212000 9.742807 3.657381 8.806141 9.403527 8.371729 8.737143 7.303304 9.059266 9.245241 7.135419 6.273490 5.957061 4.912556 4.717530 8.407473 8.159606 9.118426 2.405851 2.799498 1.393433 2.429185 0.000000 1.767570 8.560419 9.302074 9.571124 9.891820 4.146065 9.130727 9.858251 8.986446 8.790566 7.419521 9.170064 9.070698 7.340000 6.351950 6.250569 5.071014 5.018350 8.619250 8.578856 9.733158 2.754996 2.400860 2.399234 1.392084 1.390673 0.000000 11.675403 6.484482 4.998384 5.023082 2.512171 7.482364 2.084053 2.771039 4.213027 2.143974 3.478511 1.090016 2.745542 4.663090 3.971112 5.858169 5.327154 6.133409 5.125302 3.232977 3.924363 8.230958 8.357312 9.173675 9.405027 10.145349 10.232396 0.000000 10.068649 6.525456 5.299213 5.489124 3.356323 6.431515 2.062924 3.325377 3.913457 2.212117 2.921958 1.087121 2.712304 4.321747 2.780872 5.241119 4.069589 5.142551 5.255925 2.632656 4.147904 6.956812 6.992644 7.854120 7.919080 8.697800 8.709388 1.763568 0.000000 10.594219 4.452669 2.558096 4.174841 2.606755 6.396555 4.640089 5.109554 6.618264 2.156600 2.774408 3.453314 1.090795 3.309806 3.680092 4.477856 4.763928 5.093546 3.406778 5.668863 6.260534 7.123278 6.858150 8.411214 7.967962 9.344628 9.130614 3.700673 3.752546 0.000000 9.756754 5.628516 4.063152 5.258878 3.331953 6.244519 4.097961 5.002324 6.042539 2.168330 2.737669 2.783768 1.091251 3.828175 2.973960 4.798887 4.153064 4.938468 4.523646 4.876196 6.032796 6.720063 6.365703 7.915521 7.310325 8.701113 8.415064 3.199368 2.557510 1.774802 0.000000 11.484030 5.885870 3.946234 5.041002 2.620658 7.512472 4.081349 4.696661 6.255207 2.161261 3.471454 2.679309 1.093004 4.442687 4.181942 5.698588 5.499301 6.143531 4.655160 5.191889 5.934868 8.187488 7.972953 9.372650 9.002307 10.270088 10.085550 2.476676 2.929335 1.777288 1.779092 0.000000 8.081631 5.748499 5.056687 5.306996 4.036743 4.547199 2.958782 4.078408 4.097330 2.680624 2.152382 2.569157 3.219570 3.383639 1.080909 3.829095 2.110792 3.351327 4.730420 2.990523 4.571582 4.929559 4.946857 5.854758 5.883308 6.673249 6.667250 3.594253 2.064650 3.910365 2.737892 3.997483 0.000000 8.250143 2.224885 3.720212 3.453487 5.033167 2.532438 5.826092 5.768950 6.274772 4.794513 3.425846 5.904299 5.523505 2.162879 3.828788 1.080331 3.369708 2.122269 2.632857 6.116125 6.028683 3.823739 4.397823 4.871419 5.774188 6.144103 6.504194 6.779642 6.282279 5.181768 5.726035 6.531571 4.908656 0.000000 11.657951 4.341677 3.240199 2.507195 0.971630 6.458966 2.564886 2.070277 4.174110 1.960066 2.718696 2.485972 3.216789 3.129141 3.878085 4.406015 4.976983 5.180143 3.042458 3.789890 3.270557 7.553107 7.929753 8.532160 9.201858 9.731704 10.012561 2.639595 3.539336 3.535332 4.075965 3.456341 4.218654 5.051945 0.000000 5.892817 5.939835 6.066509 6.129666 5.834783 2.721106 4.775839 5.608626 4.984114 4.663697 3.427585 4.837616 5.239849 3.881296 2.147256 3.391255 1.082135 2.156357 5.390698 4.348316 5.660542 2.685163 2.902152 3.470872 3.797519 4.256087 4.373138 5.914634 4.449725 5.594452 4.721438 6.189887 2.422815 4.268323 5.889921 0.000000 9.421563 7.329584 6.762335 6.248178 4.898270 6.005602 2.128007 3.233850 2.154625 3.974376 3.913220 2.856462 4.985425 5.043949 3.250989 5.496237 3.925894 5.022217 6.222188 1.078035 3.157696 6.444105 6.856291 6.936731 7.684744 7.765147 8.092058 3.607043 2.520419 5.887225 4.798062 5.372952 2.660981 6.491656 4.602995 3.957128 0.000000 11.954152 6.555140 6.511714 4.804014 4.713888 6.945855 3.140613 2.101764 2.153260 4.979084 4.977458 4.484690 6.484917 5.268403 5.344252 5.813312 5.896124 6.098442 5.648050 3.143775 1.078777 7.990856 8.862684 8.416426 10.019649 9.632450 10.352255 4.823165 5.200101 7.029393 6.975398 6.782770 5.567025 6.346169 3.787489 6.456787 4.171538 0.000000 4.882442 5.689564 6.133026 6.841267 7.078674 2.679365 7.137680 7.815420 7.696857 6.055966 4.724365 6.832187 6.121016 4.536943 4.008460 3.670069 3.015941 2.803673 5.686894 7.061017 8.088985 2.153201 1.082845 3.403511 2.151539 3.882307 3.386766 7.825677 6.539297 5.969699 5.579277 7.180561 4.574219 4.043300 7.396871 2.979964 6.787904 8.784268 0.000000 4.888938 7.119065 8.299286 7.803444 8.673118 2.582961 7.707059 8.045072 7.007639 7.883110 6.405089 8.214423 8.694635 6.054137 5.588015 4.821905 4.249620 3.747051 7.230527 7.068946 7.612687 2.143992 3.399815 1.082884 3.879355 2.157652 3.388315 9.294917 8.078204 8.801288 8.376755 9.714103 6.178670 4.902025 8.490616 3.903063 6.922141 7.959163 4.288977 0.000000 2.869912 8.151465 8.550451 9.303692 9.348749 4.575308 9.035488 9.876437 9.403777 8.187610 6.960433 8.731178 8.112048 6.964341 5.989873 6.090579 4.959832 5.035730 8.162191 8.734287 10.036685 3.389374 2.150658 3.878975 1.082401 3.408366 2.154975 9.718616 8.210959 8.061662 7.360754 9.096071 6.246970 6.427499 9.674331 4.425646 8.220790 10.776902 2.482385 4.961751 0.000000 2.872874 9.215799 10.229093 10.044158 10.622502 4.526744 9.507651 10.074014 8.862597 9.633870 8.209391 9.867241 10.211193 8.048168 7.159250 6.857166 5.807230 5.626893 9.315574 8.756275 9.670734 3.389659 3.881870 2.152677 3.409149 1.082382 2.154571 10.953595 9.499646 10.350615 9.671801 11.221458 7.518182 7.007754 10.549030 5.107386 8.348090 10.128281 4.964683 2.492154 4.301059 0.000000 C18H15ClF3N3O2 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 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2912289 0.0838998 0.0752560 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= 692 RedAO= T EigKep= 1.08D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.08D-07 NBFU= 689 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= 705 705 705 705 705 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81661442122 -1769.81661442 1 1.763751710422e+03 -9.421472143763e+03 3.257004348402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13049 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 750000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.99D-14 1.00D-09 XBig12= 3.11D+02 8.39D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.99D-14 1.00D-09 XBig12= 5.33D+01 1.08D+00. 126 vectors produced by pass 2 Test12= 5.99D-14 1.00D-09 XBig12= 4.38D-01 4.73D-02. 126 vectors produced by pass 3 Test12= 5.99D-14 1.00D-09 XBig12= 2.38D-03 3.17D-03. 126 vectors produced by pass 4 Test12= 5.99D-14 1.00D-09 XBig12= 7.61D-06 2.46D-04. 122 vectors produced by pass 5 Test12= 5.99D-14 1.00D-09 XBig12= 1.60D-08 1.08D-05. 61 vectors produced by pass 6 Test12= 5.99D-14 1.00D-09 XBig12= 2.46D-11 3.96D-07. 3 vectors produced by pass 7 Test12= 5.99D-14 1.00D-09 XBig12= 3.05D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 816 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 354.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.908 47.501 300.593 -2.398 -3.444 341.110 434.971 57.428 323.873 -0.121 0.423 373.496 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT149103.400S Wed Sep 15 00:41:07 2021 1.08964436e+00 1.56820303e+00 2.10124150e+00 4.22908196e+02 4.75005601e+01 3.00593209e+02 -2.39778711e+00 -3.44426810e+00 3.41109719e+02 -8.2193 -4.3933 -0.0010 -0.0007 0.0012 8.1420 8.5299 21.7107 27.0248 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7748 21.4019 26.6121 30.1468 44.1057 64.7951 93.8640 104.5806 116.3260 133.7341 153.0247 163.3912 186.6363 202.7525 225.3488 244.9427 257.6578 267.2522 293.4577 313.4121 332.3429 343.5174 351.8451 380.5211 389.8812 420.8726 426.7520 427.8345 448.2028 478.2580 499.1360 509.8719 538.8865 560.9623 575.4509 600.6459 618.8419 624.6020 638.5852 658.1657 663.7589 684.2576 685.2300 704.7437 725.4665 750.3074 757.4873 772.6134 821.9954 824.6611 851.3236 860.1183 886.8389 891.0286 904.6671 910.6166 928.3202 933.7463 945.6625 960.3817 980.2621 989.1121 995.7459 1024.0580 1031.7436 1035.9035 1056.5354 1071.3870 1088.5201 1090.5545 1119.3858 1128.2779 1133.9057 1148.2897 1181.4174 1187.9631 1198.4114 1222.2821 1236.8778 1247.3382 1253.4279 1273.8459 1291.1061 1312.4305 1317.5754 1318.5613 1329.4323 1329.6977 1368.4259 1380.9487 1409.4566 1418.0047 1426.7536 1441.0091 1472.7614 1482.4247 1488.4226 1491.1330 1509.9442 1527.8491 1537.2837 1607.8232 1620.8692 1624.1044 1650.9401 3042.0926 3098.5403 3115.7966 3130.0176 3162.2909 3194.7861 3196.5249 3202.8248 3207.8863 3209.0798 3218.4272 3226.2899 3262.7926 3275.1783 3656.1910 8.8232 5.1659 9.3746 6.7355 6.4890 5.6142 11.8178 6.5841 7.7627 5.7871 6.7227 7.2542 6.7314 6.6268 3.9598 3.3559 8.4525 1.3227 6.3216 6.7870 5.9496 6.2844 5.1350 7.8662 5.4756 4.2517 3.0263 3.3220 5.0305 4.8386 4.6206 3.6766 4.7227 3.8619 4.2482 1.4376 2.5228 5.8482 6.8723 4.0146 6.2365 5.7400 3.9190 5.2387 4.2835 6.2087 4.8710 4.1058 1.4816 2.9885 1.6078 1.6611 2.6831 1.4904 1.6374 1.4159 7.0457 6.5908 2.0906 1.3706 1.3513 1.8400 1.3514 3.7232 4.6197 5.9772 8.9313 3.6914 3.1757 4.0251 2.5884 1.2970 2.0609 2.1381 1.5441 1.2284 2.5436 2.0041 2.0671 3.1062 4.4591 5.1046 2.4715 9.7256 1.3324 1.7670 2.7211 4.3762 1.5582 1.6679 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0.000006867 0.000008084 0.000001450 0.000005382 -0.000001548 -0.000003661 -0.000001800 0.000009626 -0.000001691 0.000002548 0.000014933 0.000022890 0.000005697 -0.000014643 0.000010072 0.000010896 -0.000010496 -0.000005423 0.000009475 0.000007962 0.000004169 -0.000002590 0.000008928 -0.000001163 0.000007371 0.000005380 -0.000011183 0.000000385 -0.000002580 -0.000007742 0.000007200 0.000006752 0.000016361 0.000000607 0.000008321 0.000001998 -0.000005909 -0.000007310 0.000005326 0.000001475 -0.000008824 0.000000115 -0.000007771 0.000001029 0.000001535 -0.000007215 -0.000001513 0.000001626 -0.000006295 -0.000004803 -0.000002658 0.000001488 -0.000001994 0.000000223 0.000000355 0.000008069 0.000001774 -0.000006138 -0.000006736 0.000002973 0.000002327 -0.000003311 0.000001376 -0.000000661 -0.000006804 0.000002095 0.000005846 -0.000003437 -0.000001999 -0.000001665 0.000004197 0.000000876 0.000008025 0.000004295 -0.000001623 -0.000001518 0.000004974 0.000000277 0.000007418 0.000003680 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CON #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 mefentrifluconazole CONF70 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 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 719 A 692 A 692 1109 719 102 102 2630.9380319169 42 42 42 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 -0.0495130233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.272590 0.000000 10.944360 2.153300 0.000000 11.309005 2.155016 2.190449 0.000000 11.505329 4.186625 2.674876 2.679881 0.000000 5.913442 4.719502 5.785774 5.592545 6.483258 0.000000 10.639394 6.044751 5.222530 4.568506 2.987462 6.213188 0.000000 11.450856 5.730018 5.092612 3.941263 2.868167 6.532723 1.364093 0.000000 10.464991 6.966401 6.748110 5.559528 4.851258 6.189479 2.193943 2.257511 0.000000 10.337497 4.508481 3.116182 3.482126 1.429825 5.750674 2.504439 3.022334 4.483814 0.000000 9.034829 3.714575 3.020302 3.217163 2.474738 4.209302 2.955652 3.433845 4.350682 1.544180 0.000000 10.634978 5.889599 4.632272 4.609020 2.399595 6.430765 1.459130 2.460137 3.614601 1.552229 2.566769 0.000000 10.508244 5.066676 3.294388 4.457430 2.372523 6.449433 3.813183 4.470776 5.875534 1.530150 2.519752 2.499205 0.000000 9.040621 2.384479 2.397019 2.408821 2.974666 3.655964 4.014753 4.099224 5.059870 2.638147 1.413922 3.846526 3.478980 0.000000 7.901136 4.752156 4.318081 4.492118 3.722050 3.684359 3.152142 3.981749 4.174190 2.517392 1.401843 2.911034 3.240541 2.394113 0.000000 7.992113 2.622212 3.480848 3.335841 4.354485 2.357784 4.906130 5.021471 5.485230 3.901015 2.441209 4.932652 4.670592 1.398554 2.748836 0.000000 6.688246 4.895641 5.014636 5.067272 4.904936 2.442910 4.239557 4.937645 4.694359 3.830351 2.456840 4.250276 4.500494 2.799313 1.388329 2.403602 0.000000 6.754606 3.996275 4.667091 4.580484 5.149554 1.386103 4.997428 5.379161 5.316674 4.367041 2.826847 5.095621 5.090867 2.422595 2.388306 1.386709 1.388124 0.000000 10.328580 1.362245 1.352753 1.358669 2.842911 4.808442 4.795085 4.539532 5.952137 3.185988 2.594673 4.564820 3.871338 1.516431 3.829166 2.458491 4.309040 3.759763 0.000000 10.019414 6.760507 6.234369 5.465345 4.246489 5.991334 1.341653 2.206730 1.328957 3.584479 3.603637 2.528919 4.826643 4.613431 3.302939 5.183093 4.072445 4.950614 5.629942 0.000000 11.306990 6.326519 6.069496 4.646919 4.106640 6.484638 2.100616 1.322878 1.359728 4.140903 4.193281 3.499699 5.624744 4.719263 4.458226 5.343786 5.128257 5.522207 5.292094 2.101304 0.000000 4.522558 5.956843 6.864542 6.890317 7.510474 1.392977 7.016244 7.526592 6.949067 6.596799 5.100331 7.155900 7.124686 4.783054 4.279801 3.585092 2.912314 2.400271 6.020155 6.647140 7.449130 0.000000 4.025536 6.300384 6.933355 7.379408 7.720896 2.430460 7.440001 8.106495 7.698234 6.687636 5.287960 7.316196 6.915955 5.104091 4.420412 4.076847 3.204457 2.978439 6.329353 7.176578 8.208802 1.393242 0.000000 4.026083 7.078876 8.112927 7.906048 8.596485 2.376549 7.759911 8.238237 7.322293 7.694081 6.212943 8.084901 8.334147 5.932705 5.306783 4.711622 3.921257 3.521869 7.169665 7.186380 7.952936 1.390226 2.424528 0.000000 2.730982 7.668386 8.244645 8.760480 8.973059 3.690610 8.517830 9.281760 8.695903 7.857615 6.527501 8.371875 7.982074 6.457881 5.535593 5.465179 4.354106 4.322232 7.699489 8.143192 9.336463 2.404999 1.391869 2.796592 0.000000 2.731511 8.321796 9.262744 9.212000 9.742807 3.657381 8.806141 9.403527 8.371729 8.737143 7.303304 9.059266 9.245241 7.135419 6.273490 5.957061 4.912556 4.717530 8.407473 8.159606 9.118426 2.405851 2.799498 1.393433 2.429185 0.000000 1.767570 8.560419 9.302074 9.571124 9.891820 4.146065 9.130727 9.858251 8.986446 8.790566 7.419521 9.170064 9.070698 7.340000 6.351950 6.250569 5.071014 5.018350 8.619250 8.578856 9.733158 2.754996 2.400860 2.399234 1.392084 1.390673 0.000000 11.675403 6.484482 4.998384 5.023082 2.512171 7.482364 2.084053 2.771039 4.213027 2.143974 3.478511 1.090016 2.745542 4.663090 3.971112 5.858169 5.327154 6.133409 5.125302 3.232977 3.924363 8.230958 8.357312 9.173675 9.405027 10.145349 10.232396 0.000000 10.068649 6.525456 5.299213 5.489124 3.356323 6.431515 2.062924 3.325377 3.913457 2.212117 2.921958 1.087121 2.712304 4.321747 2.780872 5.241119 4.069589 5.142551 5.255925 2.632656 4.147904 6.956812 6.992644 7.854120 7.919080 8.697800 8.709388 1.763568 0.000000 10.594219 4.452669 2.558096 4.174841 2.606755 6.396555 4.640089 5.109554 6.618264 2.156600 2.774408 3.453314 1.090795 3.309806 3.680092 4.477856 4.763928 5.093546 3.406778 5.668863 6.260534 7.123278 6.858150 8.411214 7.967962 9.344628 9.130614 3.700673 3.752546 0.000000 9.756754 5.628516 4.063152 5.258878 3.331953 6.244519 4.097961 5.002324 6.042539 2.168330 2.737669 2.783768 1.091251 3.828175 2.973960 4.798887 4.153064 4.938468 4.523646 4.876196 6.032796 6.720063 6.365703 7.915521 7.310325 8.701113 8.415064 3.199368 2.557510 1.774802 0.000000 11.484030 5.885870 3.946234 5.041002 2.620658 7.512472 4.081349 4.696661 6.255207 2.161261 3.471454 2.679309 1.093004 4.442687 4.181942 5.698588 5.499301 6.143531 4.655160 5.191889 5.934868 8.187488 7.972953 9.372650 9.002307 10.270088 10.085550 2.476676 2.929335 1.777288 1.779092 0.000000 8.081631 5.748499 5.056687 5.306996 4.036743 4.547199 2.958782 4.078408 4.097330 2.680624 2.152382 2.569157 3.219570 3.383639 1.080909 3.829095 2.110792 3.351327 4.730420 2.990523 4.571582 4.929559 4.946857 5.854758 5.883308 6.673249 6.667250 3.594253 2.064650 3.910365 2.737892 3.997483 0.000000 8.250143 2.224885 3.720212 3.453487 5.033167 2.532438 5.826092 5.768950 6.274772 4.794513 3.425846 5.904299 5.523505 2.162879 3.828788 1.080331 3.369708 2.122269 2.632857 6.116125 6.028683 3.823739 4.397823 4.871419 5.774188 6.144103 6.504194 6.779642 6.282279 5.181768 5.726035 6.531571 4.908656 0.000000 11.657951 4.341677 3.240199 2.507195 0.971630 6.458966 2.564886 2.070277 4.174110 1.960066 2.718696 2.485972 3.216789 3.129141 3.878085 4.406015 4.976983 5.180143 3.042458 3.789890 3.270557 7.553107 7.929753 8.532160 9.201858 9.731704 10.012561 2.639595 3.539336 3.535332 4.075965 3.456341 4.218654 5.051945 0.000000 5.892817 5.939835 6.066509 6.129666 5.834783 2.721106 4.775839 5.608626 4.984114 4.663697 3.427585 4.837616 5.239849 3.881296 2.147256 3.391255 1.082135 2.156357 5.390698 4.348316 5.660542 2.685163 2.902152 3.470872 3.797519 4.256087 4.373138 5.914634 4.449725 5.594452 4.721438 6.189887 2.422815 4.268323 5.889921 0.000000 9.421563 7.329584 6.762335 6.248178 4.898270 6.005602 2.128007 3.233850 2.154625 3.974376 3.913220 2.856462 4.985425 5.043949 3.250989 5.496237 3.925894 5.022217 6.222188 1.078035 3.157696 6.444105 6.856291 6.936731 7.684744 7.765147 8.092058 3.607043 2.520419 5.887225 4.798062 5.372952 2.660981 6.491656 4.602995 3.957128 0.000000 11.954152 6.555140 6.511714 4.804014 4.713888 6.945855 3.140613 2.101764 2.153260 4.979084 4.977458 4.484690 6.484917 5.268403 5.344252 5.813312 5.896124 6.098442 5.648050 3.143775 1.078777 7.990856 8.862684 8.416426 10.019649 9.632450 10.352255 4.823165 5.200101 7.029393 6.975398 6.782770 5.567025 6.346169 3.787489 6.456787 4.171538 0.000000 4.882442 5.689564 6.133026 6.841267 7.078674 2.679365 7.137680 7.815420 7.696857 6.055966 4.724365 6.832187 6.121016 4.536943 4.008460 3.670069 3.015941 2.803673 5.686894 7.061017 8.088985 2.153201 1.082845 3.403511 2.151539 3.882307 3.386766 7.825677 6.539297 5.969699 5.579277 7.180561 4.574219 4.043300 7.396871 2.979964 6.787904 8.784268 0.000000 4.888938 7.119065 8.299286 7.803444 8.673118 2.582961 7.707059 8.045072 7.007639 7.883110 6.405089 8.214423 8.694635 6.054137 5.588015 4.821905 4.249620 3.747051 7.230527 7.068946 7.612687 2.143992 3.399815 1.082884 3.879355 2.157652 3.388315 9.294917 8.078204 8.801288 8.376755 9.714103 6.178670 4.902025 8.490616 3.903063 6.922141 7.959163 4.288977 0.000000 2.869912 8.151465 8.550451 9.303692 9.348749 4.575308 9.035488 9.876437 9.403777 8.187610 6.960433 8.731178 8.112048 6.964341 5.989873 6.090579 4.959832 5.035730 8.162191 8.734287 10.036685 3.389374 2.150658 3.878975 1.082401 3.408366 2.154975 9.718616 8.210959 8.061662 7.360754 9.096071 6.246970 6.427499 9.674331 4.425646 8.220790 10.776902 2.482385 4.961751 0.000000 2.872874 9.215799 10.229093 10.044158 10.622502 4.526744 9.507651 10.074014 8.862597 9.633870 8.209391 9.867241 10.211193 8.048168 7.159250 6.857166 5.807230 5.626893 9.315574 8.756275 9.670734 3.389659 3.881870 2.152677 3.409149 1.082382 2.154571 10.953595 9.499646 10.350615 9.671801 11.221458 7.518182 7.007754 10.549030 5.107386 8.348090 10.128281 4.964683 2.492154 4.301059 0.000000 C18H15ClF3N3O2 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 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2912289 0.0838998 0.0752560 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= 692 RedAO= T EigKep= 1.08D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.08D-07 NBFU= 689 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= 705 705 705 705 705 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81661442149 -1769.81661442 1 1.763751708482e+03 -9.421472146418e+03 3.257004352996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. PT1440.800S Wed Sep 15 00:42:03 2021 GINC-DEPAZ21 PAULAPLA 15-Sep-2021 0 Wavefunction mefentrifluconazole CONF70 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8166144 RMSD=7.293e-09 Dipole=-1.2949869,1.7765298,-1.7968714 Quadrupole=-19.0342534,8.1250081,10.9092454,6.4029537,-7.7452175,-10.7765777 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -7.1486030273 -0.8086827803 -1.6375394552 0 2.6388226431 -3.0505472206 0.531897062 0 3.7207851019 -1.8422971166 -0.8845028246 0 3.7707455075 -1.3642853611 1.2525687158 0 4.1798842484 0.7394259751 -0.3563948226 0 -1.8023105899 -1.4762838484 0.7997259235 0 2.5143263459 2.9910221408 0.6833952124 0 3.2849783216 2.5205663838 1.7059006463 0 1.4280014113 3.5167726889 2.515571167 0 2.9745454086 1.181518281 -0.9857686176 0 1.7330394973 0.3996830637 -0.5042195757 0 2.8466206373 2.7033170444 -0.7079590588 0 3.1709065095 0.9813496409 -2.490006784 0 1.7308063404 -0.8968475371 0.0598538325 0 0.4817080976 1.0060738276 -0.6820504814 0 0.5316012713 -1.4913201115 0.4653953802 0 -0.7142305099 0.4209180228 -0.2886277131 0 -0.6787595786 -0.8343775514 0.3028653233 0 2.964195474 -1.761713012 0.2339863847 0 1.4115518911 3.5652159575 1.1875989908 0 2.5910435593 2.8633624708 2.7787243123 0 -3.03583488 -1.2722600229 0.1855792833 0 -3.1915240566 -1.399387841 -1.193088142 0 -4.1238771057 -1.0143170021 1.0116281782 0 -4.4566165826 -1.2533425801 -1.7547919347 0 -5.3936610611 -0.8767245902 0.454517124 0 -5.5424176022 -0.9936785559 -0.9232214451 0 3.8112138723 3.1549641006 -0.9397134294 0 2.0908127683 3.1805843906 -1.3266685537 0 3.3667597156 -0.0716610221 -2.696509308 0 2.2771212358 1.2874780494 -3.036141411 0 4.0213168193 1.5748675528 -2.8352542828 0 0.4207063427 1.9801138216 -1.1466892549 0 0.5208614231 -2.4790077485 0.9029712843 0 4.150846932 1.0191207157 0.5736550855 0 -1.6508048468 0.9416425052 -0.4392644545 0 0.6458059236 4.0027786877 0.5676549118 0 2.9371297491 2.6381189449 3.7753438631 0 -2.3354871809 -1.6073328989 -1.822781494 0 -3.9761059853 -0.9231981654 2.0805059311 0 -4.5920604262 -1.348848465 -2.8244295185 0 -6.2484330909 -0.6758869356 1.0874315091 Gaussian 16 15-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CON #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 mefentrifluconazole CONF70 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 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 719 A 692 A 692 1109 719 102 102 2630.9380319169 42 42 42 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 -0.0495130233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.272590 0.000000 10.944360 2.153300 0.000000 11.309005 2.155016 2.190449 0.000000 11.505329 4.186625 2.674876 2.679881 0.000000 5.913442 4.719502 5.785774 5.592545 6.483258 0.000000 10.639394 6.044751 5.222530 4.568506 2.987462 6.213188 0.000000 11.450856 5.730018 5.092612 3.941263 2.868167 6.532723 1.364093 0.000000 10.464991 6.966401 6.748110 5.559528 4.851258 6.189479 2.193943 2.257511 0.000000 10.337497 4.508481 3.116182 3.482126 1.429825 5.750674 2.504439 3.022334 4.483814 0.000000 9.034829 3.714575 3.020302 3.217163 2.474738 4.209302 2.955652 3.433845 4.350682 1.544180 0.000000 10.634978 5.889599 4.632272 4.609020 2.399595 6.430765 1.459130 2.460137 3.614601 1.552229 2.566769 0.000000 10.508244 5.066676 3.294388 4.457430 2.372523 6.449433 3.813183 4.470776 5.875534 1.530150 2.519752 2.499205 0.000000 9.040621 2.384479 2.397019 2.408821 2.974666 3.655964 4.014753 4.099224 5.059870 2.638147 1.413922 3.846526 3.478980 0.000000 7.901136 4.752156 4.318081 4.492118 3.722050 3.684359 3.152142 3.981749 4.174190 2.517392 1.401843 2.911034 3.240541 2.394113 0.000000 7.992113 2.622212 3.480848 3.335841 4.354485 2.357784 4.906130 5.021471 5.485230 3.901015 2.441209 4.932652 4.670592 1.398554 2.748836 0.000000 6.688246 4.895641 5.014636 5.067272 4.904936 2.442910 4.239557 4.937645 4.694359 3.830351 2.456840 4.250276 4.500494 2.799313 1.388329 2.403602 0.000000 6.754606 3.996275 4.667091 4.580484 5.149554 1.386103 4.997428 5.379161 5.316674 4.367041 2.826847 5.095621 5.090867 2.422595 2.388306 1.386709 1.388124 0.000000 10.328580 1.362245 1.352753 1.358669 2.842911 4.808442 4.795085 4.539532 5.952137 3.185988 2.594673 4.564820 3.871338 1.516431 3.829166 2.458491 4.309040 3.759763 0.000000 10.019414 6.760507 6.234369 5.465345 4.246489 5.991334 1.341653 2.206730 1.328957 3.584479 3.603637 2.528919 4.826643 4.613431 3.302939 5.183093 4.072445 4.950614 5.629942 0.000000 11.306990 6.326519 6.069496 4.646919 4.106640 6.484638 2.100616 1.322878 1.359728 4.140903 4.193281 3.499699 5.624744 4.719263 4.458226 5.343786 5.128257 5.522207 5.292094 2.101304 0.000000 4.522558 5.956843 6.864542 6.890317 7.510474 1.392977 7.016244 7.526592 6.949067 6.596799 5.100331 7.155900 7.124686 4.783054 4.279801 3.585092 2.912314 2.400271 6.020155 6.647140 7.449130 0.000000 4.025536 6.300384 6.933355 7.379408 7.720896 2.430460 7.440001 8.106495 7.698234 6.687636 5.287960 7.316196 6.915955 5.104091 4.420412 4.076847 3.204457 2.978439 6.329353 7.176578 8.208802 1.393242 0.000000 4.026083 7.078876 8.112927 7.906048 8.596485 2.376549 7.759911 8.238237 7.322293 7.694081 6.212943 8.084901 8.334147 5.932705 5.306783 4.711622 3.921257 3.521869 7.169665 7.186380 7.952936 1.390226 2.424528 0.000000 2.730982 7.668386 8.244645 8.760480 8.973059 3.690610 8.517830 9.281760 8.695903 7.857615 6.527501 8.371875 7.982074 6.457881 5.535593 5.465179 4.354106 4.322232 7.699489 8.143192 9.336463 2.404999 1.391869 2.796592 0.000000 2.731511 8.321796 9.262744 9.212000 9.742807 3.657381 8.806141 9.403527 8.371729 8.737143 7.303304 9.059266 9.245241 7.135419 6.273490 5.957061 4.912556 4.717530 8.407473 8.159606 9.118426 2.405851 2.799498 1.393433 2.429185 0.000000 1.767570 8.560419 9.302074 9.571124 9.891820 4.146065 9.130727 9.858251 8.986446 8.790566 7.419521 9.170064 9.070698 7.340000 6.351950 6.250569 5.071014 5.018350 8.619250 8.578856 9.733158 2.754996 2.400860 2.399234 1.392084 1.390673 0.000000 11.675403 6.484482 4.998384 5.023082 2.512171 7.482364 2.084053 2.771039 4.213027 2.143974 3.478511 1.090016 2.745542 4.663090 3.971112 5.858169 5.327154 6.133409 5.125302 3.232977 3.924363 8.230958 8.357312 9.173675 9.405027 10.145349 10.232396 0.000000 10.068649 6.525456 5.299213 5.489124 3.356323 6.431515 2.062924 3.325377 3.913457 2.212117 2.921958 1.087121 2.712304 4.321747 2.780872 5.241119 4.069589 5.142551 5.255925 2.632656 4.147904 6.956812 6.992644 7.854120 7.919080 8.697800 8.709388 1.763568 0.000000 10.594219 4.452669 2.558096 4.174841 2.606755 6.396555 4.640089 5.109554 6.618264 2.156600 2.774408 3.453314 1.090795 3.309806 3.680092 4.477856 4.763928 5.093546 3.406778 5.668863 6.260534 7.123278 6.858150 8.411214 7.967962 9.344628 9.130614 3.700673 3.752546 0.000000 9.756754 5.628516 4.063152 5.258878 3.331953 6.244519 4.097961 5.002324 6.042539 2.168330 2.737669 2.783768 1.091251 3.828175 2.973960 4.798887 4.153064 4.938468 4.523646 4.876196 6.032796 6.720063 6.365703 7.915521 7.310325 8.701113 8.415064 3.199368 2.557510 1.774802 0.000000 11.484030 5.885870 3.946234 5.041002 2.620658 7.512472 4.081349 4.696661 6.255207 2.161261 3.471454 2.679309 1.093004 4.442687 4.181942 5.698588 5.499301 6.143531 4.655160 5.191889 5.934868 8.187488 7.972953 9.372650 9.002307 10.270088 10.085550 2.476676 2.929335 1.777288 1.779092 0.000000 8.081631 5.748499 5.056687 5.306996 4.036743 4.547199 2.958782 4.078408 4.097330 2.680624 2.152382 2.569157 3.219570 3.383639 1.080909 3.829095 2.110792 3.351327 4.730420 2.990523 4.571582 4.929559 4.946857 5.854758 5.883308 6.673249 6.667250 3.594253 2.064650 3.910365 2.737892 3.997483 0.000000 8.250143 2.224885 3.720212 3.453487 5.033167 2.532438 5.826092 5.768950 6.274772 4.794513 3.425846 5.904299 5.523505 2.162879 3.828788 1.080331 3.369708 2.122269 2.632857 6.116125 6.028683 3.823739 4.397823 4.871419 5.774188 6.144103 6.504194 6.779642 6.282279 5.181768 5.726035 6.531571 4.908656 0.000000 11.657951 4.341677 3.240199 2.507195 0.971630 6.458966 2.564886 2.070277 4.174110 1.960066 2.718696 2.485972 3.216789 3.129141 3.878085 4.406015 4.976983 5.180143 3.042458 3.789890 3.270557 7.553107 7.929753 8.532160 9.201858 9.731704 10.012561 2.639595 3.539336 3.535332 4.075965 3.456341 4.218654 5.051945 0.000000 5.892817 5.939835 6.066509 6.129666 5.834783 2.721106 4.775839 5.608626 4.984114 4.663697 3.427585 4.837616 5.239849 3.881296 2.147256 3.391255 1.082135 2.156357 5.390698 4.348316 5.660542 2.685163 2.902152 3.470872 3.797519 4.256087 4.373138 5.914634 4.449725 5.594452 4.721438 6.189887 2.422815 4.268323 5.889921 0.000000 9.421563 7.329584 6.762335 6.248178 4.898270 6.005602 2.128007 3.233850 2.154625 3.974376 3.913220 2.856462 4.985425 5.043949 3.250989 5.496237 3.925894 5.022217 6.222188 1.078035 3.157696 6.444105 6.856291 6.936731 7.684744 7.765147 8.092058 3.607043 2.520419 5.887225 4.798062 5.372952 2.660981 6.491656 4.602995 3.957128 0.000000 11.954152 6.555140 6.511714 4.804014 4.713888 6.945855 3.140613 2.101764 2.153260 4.979084 4.977458 4.484690 6.484917 5.268403 5.344252 5.813312 5.896124 6.098442 5.648050 3.143775 1.078777 7.990856 8.862684 8.416426 10.019649 9.632450 10.352255 4.823165 5.200101 7.029393 6.975398 6.782770 5.567025 6.346169 3.787489 6.456787 4.171538 0.000000 4.882442 5.689564 6.133026 6.841267 7.078674 2.679365 7.137680 7.815420 7.696857 6.055966 4.724365 6.832187 6.121016 4.536943 4.008460 3.670069 3.015941 2.803673 5.686894 7.061017 8.088985 2.153201 1.082845 3.403511 2.151539 3.882307 3.386766 7.825677 6.539297 5.969699 5.579277 7.180561 4.574219 4.043300 7.396871 2.979964 6.787904 8.784268 0.000000 4.888938 7.119065 8.299286 7.803444 8.673118 2.582961 7.707059 8.045072 7.007639 7.883110 6.405089 8.214423 8.694635 6.054137 5.588015 4.821905 4.249620 3.747051 7.230527 7.068946 7.612687 2.143992 3.399815 1.082884 3.879355 2.157652 3.388315 9.294917 8.078204 8.801288 8.376755 9.714103 6.178670 4.902025 8.490616 3.903063 6.922141 7.959163 4.288977 0.000000 2.869912 8.151465 8.550451 9.303692 9.348749 4.575308 9.035488 9.876437 9.403777 8.187610 6.960433 8.731178 8.112048 6.964341 5.989873 6.090579 4.959832 5.035730 8.162191 8.734287 10.036685 3.389374 2.150658 3.878975 1.082401 3.408366 2.154975 9.718616 8.210959 8.061662 7.360754 9.096071 6.246970 6.427499 9.674331 4.425646 8.220790 10.776902 2.482385 4.961751 0.000000 2.872874 9.215799 10.229093 10.044158 10.622502 4.526744 9.507651 10.074014 8.862597 9.633870 8.209391 9.867241 10.211193 8.048168 7.159250 6.857166 5.807230 5.626893 9.315574 8.756275 9.670734 3.389659 3.881870 2.152677 3.409149 1.082382 2.154571 10.953595 9.499646 10.350615 9.671801 11.221458 7.518182 7.007754 10.549030 5.107386 8.348090 10.128281 4.964683 2.492154 4.301059 0.000000 C18H15ClF3N3O2 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 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2912289 0.0838998 0.0752560 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= 692 RedAO= T EigKep= 1.08D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.08D-07 NBFU= 689 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= 705 705 705 705 705 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81661442149 -1769.81661442 1 1.763751708482e+03 -9.421472146418e+03 3.257004352996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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 4.5091 274.97 0.0294 0.000 100 104 0.10522 102 103 0.67743 -1769.65090851 2 Singlet-A 4.8509 255.59 0.2750 0.000 102 103 -0.11239 102 104 0.64886 102 105 0.14072 3 Singlet-A 4.9737 249.28 0.1044 0.000 98 104 0.11438 99 104 -0.12516 100 106 -0.11684 101 103 0.24014 102 104 -0.17497 102 105 0.56596 102 106 -0.14164 4 Singlet-A 5.1653 240.03 0.0465 0.000 101 103 0.55936 102 105 -0.33323 102 106 -0.21293 5 Singlet-A 5.3860 230.20 0.0147 0.000 101 103 0.21953 101 104 0.26226 102 106 0.58318 6 Singlet-A 5.5091 225.05 0.0047 0.000 101 104 -0.20140 101 105 -0.10100 101 107 -0.13255 102 107 0.64163 7 Singlet-A 5.5239 224.45 0.0881 0.000 99 103 0.12444 99 106 0.11286 100 103 -0.13829 100 104 0.19428 100 105 -0.12171 101 104 0.31754 101 105 0.43767 102 104 -0.12531 102 107 0.21781 8 Singlet-A 5.5959 221.56 0.0611 0.000 98 103 0.17432 99 103 0.33972 100 103 0.49638 101 104 0.21725 9 Singlet-A 5.6944 217.73 0.0034 0.000 101 108 0.12372 101 109 -0.13300 102 108 0.59716 102 109 -0.25992 102 110 -0.12756 10 Singlet-A 5.7093 217.16 0.0689 0.000 99 103 0.51758 100 103 -0.38624 101 105 -0.20557 PT56941.100S Wed Sep 15 01:15:48 2021 GINC-DEPAZ21 PAULAPLA 15-Sep-2021 0 Electronic spectrum mefentrifluconazole CONF70 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8166144 RMSD=6.868e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -7.1486030273 -0.8086827803 -1.6375394552 0 2.6388226431 -3.0505472206 0.531897062 0 3.7207851019 -1.8422971166 -0.8845028246 0 3.7707455075 -1.3642853611 1.2525687158 0 4.1798842484 0.7394259751 -0.3563948226 0 -1.8023105899 -1.4762838484 0.7997259235 0 2.5143263459 2.9910221408 0.6833952124 0 3.2849783216 2.5205663838 1.7059006463 0 1.4280014113 3.5167726889 2.515571167 0 2.9745454086 1.181518281 -0.9857686176 0 1.7330394973 0.3996830637 -0.5042195757 0 2.8466206373 2.7033170444 -0.7079590588 0 3.1709065095 0.9813496409 -2.490006784 0 1.7308063404 -0.8968475371 0.0598538325 0 0.4817080976 1.0060738276 -0.6820504814 0 0.5316012713 -1.4913201115 0.4653953802 0 -0.7142305099 0.4209180228 -0.2886277131 0 -0.6787595786 -0.8343775514 0.3028653233 0 2.964195474 -1.761713012 0.2339863847 0 1.4115518911 3.5652159575 1.1875989908 0 2.5910435593 2.8633624708 2.7787243123 0 -3.03583488 -1.2722600229 0.1855792833 0 -3.1915240566 -1.399387841 -1.193088142 0 -4.1238771057 -1.0143170021 1.0116281782 0 -4.4566165826 -1.2533425801 -1.7547919347 0 -5.3936610611 -0.8767245902 0.454517124 0 -5.5424176022 -0.9936785559 -0.9232214451 0 3.8112138723 3.1549641006 -0.9397134294 0 2.0908127683 3.1805843906 -1.3266685537 0 3.3667597156 -0.0716610221 -2.696509308 0 2.2771212358 1.2874780494 -3.036141411 0 4.0213168193 1.5748675528 -2.8352542828 0 0.4207063427 1.9801138216 -1.1466892549 0 0.5208614231 -2.4790077485 0.9029712843 0 4.150846932 1.0191207157 0.5736550855 0 -1.6508048468 0.9416425052 -0.4392644545 0 0.6458059236 4.0027786877 0.5676549118 0 2.9371297491 2.6381189449 3.7753438631 0 -2.3354871809 -1.6073328989 -1.822781494 0 -3.9761059853 -0.9231981654 2.0805059311 0 -4.5920604262 -1.348848465 -2.8244295185 0 -6.2484330909 -0.6758869356 1.0874315091 Gaussian 16 15-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CON #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 mefentrifluconazole CONF70 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 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1358 A 1196 A 1196 1748 1358 102 102 2630.9380319169 42 42 42 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 -0.0495130233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.272590 0.000000 10.944360 2.153300 0.000000 11.309005 2.155016 2.190449 0.000000 11.505329 4.186625 2.674876 2.679881 0.000000 5.913442 4.719502 5.785774 5.592545 6.483258 0.000000 10.639394 6.044751 5.222530 4.568506 2.987462 6.213188 0.000000 11.450856 5.730018 5.092612 3.941263 2.868167 6.532723 1.364093 0.000000 10.464991 6.966401 6.748110 5.559528 4.851258 6.189479 2.193943 2.257511 0.000000 10.337497 4.508481 3.116182 3.482126 1.429825 5.750674 2.504439 3.022334 4.483814 0.000000 9.034829 3.714575 3.020302 3.217163 2.474738 4.209302 2.955652 3.433845 4.350682 1.544180 0.000000 10.634978 5.889599 4.632272 4.609020 2.399595 6.430765 1.459130 2.460137 3.614601 1.552229 2.566769 0.000000 10.508244 5.066676 3.294388 4.457430 2.372523 6.449433 3.813183 4.470776 5.875534 1.530150 2.519752 2.499205 0.000000 9.040621 2.384479 2.397019 2.408821 2.974666 3.655964 4.014753 4.099224 5.059870 2.638147 1.413922 3.846526 3.478980 0.000000 7.901136 4.752156 4.318081 4.492118 3.722050 3.684359 3.152142 3.981749 4.174190 2.517392 1.401843 2.911034 3.240541 2.394113 0.000000 7.992113 2.622212 3.480848 3.335841 4.354485 2.357784 4.906130 5.021471 5.485230 3.901015 2.441209 4.932652 4.670592 1.398554 2.748836 0.000000 6.688246 4.895641 5.014636 5.067272 4.904936 2.442910 4.239557 4.937645 4.694359 3.830351 2.456840 4.250276 4.500494 2.799313 1.388329 2.403602 0.000000 6.754606 3.996275 4.667091 4.580484 5.149554 1.386103 4.997428 5.379161 5.316674 4.367041 2.826847 5.095621 5.090867 2.422595 2.388306 1.386709 1.388124 0.000000 10.328580 1.362245 1.352753 1.358669 2.842911 4.808442 4.795085 4.539532 5.952137 3.185988 2.594673 4.564820 3.871338 1.516431 3.829166 2.458491 4.309040 3.759763 0.000000 10.019414 6.760507 6.234369 5.465345 4.246489 5.991334 1.341653 2.206730 1.328957 3.584479 3.603637 2.528919 4.826643 4.613431 3.302939 5.183093 4.072445 4.950614 5.629942 0.000000 11.306990 6.326519 6.069496 4.646919 4.106640 6.484638 2.100616 1.322878 1.359728 4.140903 4.193281 3.499699 5.624744 4.719263 4.458226 5.343786 5.128257 5.522207 5.292094 2.101304 0.000000 4.522558 5.956843 6.864542 6.890317 7.510474 1.392977 7.016244 7.526592 6.949067 6.596799 5.100331 7.155900 7.124686 4.783054 4.279801 3.585092 2.912314 2.400271 6.020155 6.647140 7.449130 0.000000 4.025536 6.300384 6.933355 7.379408 7.720896 2.430460 7.440001 8.106495 7.698234 6.687636 5.287960 7.316196 6.915955 5.104091 4.420412 4.076847 3.204457 2.978439 6.329353 7.176578 8.208802 1.393242 0.000000 4.026083 7.078876 8.112927 7.906048 8.596485 2.376549 7.759911 8.238237 7.322293 7.694081 6.212943 8.084901 8.334147 5.932705 5.306783 4.711622 3.921257 3.521869 7.169665 7.186380 7.952936 1.390226 2.424528 0.000000 2.730982 7.668386 8.244645 8.760480 8.973059 3.690610 8.517830 9.281760 8.695903 7.857615 6.527501 8.371875 7.982074 6.457881 5.535593 5.465179 4.354106 4.322232 7.699489 8.143192 9.336463 2.404999 1.391869 2.796592 0.000000 2.731511 8.321796 9.262744 9.212000 9.742807 3.657381 8.806141 9.403527 8.371729 8.737143 7.303304 9.059266 9.245241 7.135419 6.273490 5.957061 4.912556 4.717530 8.407473 8.159606 9.118426 2.405851 2.799498 1.393433 2.429185 0.000000 1.767570 8.560419 9.302074 9.571124 9.891820 4.146065 9.130727 9.858251 8.986446 8.790566 7.419521 9.170064 9.070698 7.340000 6.351950 6.250569 5.071014 5.018350 8.619250 8.578856 9.733158 2.754996 2.400860 2.399234 1.392084 1.390673 0.000000 11.675403 6.484482 4.998384 5.023082 2.512171 7.482364 2.084053 2.771039 4.213027 2.143974 3.478511 1.090016 2.745542 4.663090 3.971112 5.858169 5.327154 6.133409 5.125302 3.232977 3.924363 8.230958 8.357312 9.173675 9.405027 10.145349 10.232396 0.000000 10.068649 6.525456 5.299213 5.489124 3.356323 6.431515 2.062924 3.325377 3.913457 2.212117 2.921958 1.087121 2.712304 4.321747 2.780872 5.241119 4.069589 5.142551 5.255925 2.632656 4.147904 6.956812 6.992644 7.854120 7.919080 8.697800 8.709388 1.763568 0.000000 10.594219 4.452669 2.558096 4.174841 2.606755 6.396555 4.640089 5.109554 6.618264 2.156600 2.774408 3.453314 1.090795 3.309806 3.680092 4.477856 4.763928 5.093546 3.406778 5.668863 6.260534 7.123278 6.858150 8.411214 7.967962 9.344628 9.130614 3.700673 3.752546 0.000000 9.756754 5.628516 4.063152 5.258878 3.331953 6.244519 4.097961 5.002324 6.042539 2.168330 2.737669 2.783768 1.091251 3.828175 2.973960 4.798887 4.153064 4.938468 4.523646 4.876196 6.032796 6.720063 6.365703 7.915521 7.310325 8.701113 8.415064 3.199368 2.557510 1.774802 0.000000 11.484030 5.885870 3.946234 5.041002 2.620658 7.512472 4.081349 4.696661 6.255207 2.161261 3.471454 2.679309 1.093004 4.442687 4.181942 5.698588 5.499301 6.143531 4.655160 5.191889 5.934868 8.187488 7.972953 9.372650 9.002307 10.270088 10.085550 2.476676 2.929335 1.777288 1.779092 0.000000 8.081631 5.748499 5.056687 5.306996 4.036743 4.547199 2.958782 4.078408 4.097330 2.680624 2.152382 2.569157 3.219570 3.383639 1.080909 3.829095 2.110792 3.351327 4.730420 2.990523 4.571582 4.929559 4.946857 5.854758 5.883308 6.673249 6.667250 3.594253 2.064650 3.910365 2.737892 3.997483 0.000000 8.250143 2.224885 3.720212 3.453487 5.033167 2.532438 5.826092 5.768950 6.274772 4.794513 3.425846 5.904299 5.523505 2.162879 3.828788 1.080331 3.369708 2.122269 2.632857 6.116125 6.028683 3.823739 4.397823 4.871419 5.774188 6.144103 6.504194 6.779642 6.282279 5.181768 5.726035 6.531571 4.908656 0.000000 11.657951 4.341677 3.240199 2.507195 0.971630 6.458966 2.564886 2.070277 4.174110 1.960066 2.718696 2.485972 3.216789 3.129141 3.878085 4.406015 4.976983 5.180143 3.042458 3.789890 3.270557 7.553107 7.929753 8.532160 9.201858 9.731704 10.012561 2.639595 3.539336 3.535332 4.075965 3.456341 4.218654 5.051945 0.000000 5.892817 5.939835 6.066509 6.129666 5.834783 2.721106 4.775839 5.608626 4.984114 4.663697 3.427585 4.837616 5.239849 3.881296 2.147256 3.391255 1.082135 2.156357 5.390698 4.348316 5.660542 2.685163 2.902152 3.470872 3.797519 4.256087 4.373138 5.914634 4.449725 5.594452 4.721438 6.189887 2.422815 4.268323 5.889921 0.000000 9.421563 7.329584 6.762335 6.248178 4.898270 6.005602 2.128007 3.233850 2.154625 3.974376 3.913220 2.856462 4.985425 5.043949 3.250989 5.496237 3.925894 5.022217 6.222188 1.078035 3.157696 6.444105 6.856291 6.936731 7.684744 7.765147 8.092058 3.607043 2.520419 5.887225 4.798062 5.372952 2.660981 6.491656 4.602995 3.957128 0.000000 11.954152 6.555140 6.511714 4.804014 4.713888 6.945855 3.140613 2.101764 2.153260 4.979084 4.977458 4.484690 6.484917 5.268403 5.344252 5.813312 5.896124 6.098442 5.648050 3.143775 1.078777 7.990856 8.862684 8.416426 10.019649 9.632450 10.352255 4.823165 5.200101 7.029393 6.975398 6.782770 5.567025 6.346169 3.787489 6.456787 4.171538 0.000000 4.882442 5.689564 6.133026 6.841267 7.078674 2.679365 7.137680 7.815420 7.696857 6.055966 4.724365 6.832187 6.121016 4.536943 4.008460 3.670069 3.015941 2.803673 5.686894 7.061017 8.088985 2.153201 1.082845 3.403511 2.151539 3.882307 3.386766 7.825677 6.539297 5.969699 5.579277 7.180561 4.574219 4.043300 7.396871 2.979964 6.787904 8.784268 0.000000 4.888938 7.119065 8.299286 7.803444 8.673118 2.582961 7.707059 8.045072 7.007639 7.883110 6.405089 8.214423 8.694635 6.054137 5.588015 4.821905 4.249620 3.747051 7.230527 7.068946 7.612687 2.143992 3.399815 1.082884 3.879355 2.157652 3.388315 9.294917 8.078204 8.801288 8.376755 9.714103 6.178670 4.902025 8.490616 3.903063 6.922141 7.959163 4.288977 0.000000 2.869912 8.151465 8.550451 9.303692 9.348749 4.575308 9.035488 9.876437 9.403777 8.187610 6.960433 8.731178 8.112048 6.964341 5.989873 6.090579 4.959832 5.035730 8.162191 8.734287 10.036685 3.389374 2.150658 3.878975 1.082401 3.408366 2.154975 9.718616 8.210959 8.061662 7.360754 9.096071 6.246970 6.427499 9.674331 4.425646 8.220790 10.776902 2.482385 4.961751 0.000000 2.872874 9.215799 10.229093 10.044158 10.622502 4.526744 9.507651 10.074014 8.862597 9.633870 8.209391 9.867241 10.211193 8.048168 7.159250 6.857166 5.807230 5.626893 9.315574 8.756275 9.670734 3.389659 3.881870 2.152677 3.409149 1.082382 2.154571 10.953595 9.499646 10.350615 9.671801 11.221458 7.518182 7.007754 10.549030 5.107386 8.348090 10.128281 4.964683 2.492154 4.301059 0.000000 C18H15ClF3N3O2 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 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2912289 0.0838998 0.0752560 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= 1196 RedAO= T EigKep= 1.07D-06 NBF= 1196 NBsUse= 1191 1.00D-06 EigRej= 7.50D-07 NBFU= 1191 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= 1324 1324 1324 1324 1324 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82117825765 -1769.90829622184 -0.087117964190 -1769.90824144047 0.000054781371 -1769.90894782787 -0.000706387404 -1769.90899590750 -0.000048079623 -1769.90900052189 -0.000004614391 -1769.90900160800 -0.000001086109 -1769.90900164202 -0.000000034028 -1769.90900165096 -0.000000008940 -1769.90900165097 -0.000000000008 -1769.90900165115 -0.000000000176 -1769.90900165144 -0.000000000291 -1769.90900165154 -0.000000000098 -1769.90900165 13 1.763288590113e+03 -9.421676038091e+03 3.257578975809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5304674829 LenY= 5302829307 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. PT59058.300S Wed Sep 15 02:00:29 2021 GINC-DEPAZ21 PAULAPLA 15-Sep-2021 0 Single Point mefentrifluconazole CONF70 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.9090017 RMSD=2.973e-09 Dipole=-1.2053094,1.7092881,-1.7395424 Quadrupole=-18.8783222,8.153638,10.7246842,6.2929027,-7.8655001,-10.642911 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -7.1486030273 -0.8086827803 -1.6375394552 0 2.6388226431 -3.0505472206 0.531897062 0 3.7207851019 -1.8422971166 -0.8845028246 0 3.7707455075 -1.3642853611 1.2525687158 0 4.1798842484 0.7394259751 -0.3563948226 0 -1.8023105899 -1.4762838484 0.7997259235 0 2.5143263459 2.9910221408 0.6833952124 0 3.2849783216 2.5205663838 1.7059006463 0 1.4280014113 3.5167726889 2.515571167 0 2.9745454086 1.181518281 -0.9857686176 0 1.7330394973 0.3996830637 -0.5042195757 0 2.8466206373 2.7033170444 -0.7079590588 0 3.1709065095 0.9813496409 -2.490006784 0 1.7308063404 -0.8968475371 0.0598538325 0 0.4817080976 1.0060738276 -0.6820504814 0 0.5316012713 -1.4913201115 0.4653953802 0 -0.7142305099 0.4209180228 -0.2886277131 0 -0.6787595786 -0.8343775514 0.3028653233 0 2.964195474 -1.761713012 0.2339863847 0 1.4115518911 3.5652159575 1.1875989908 0 2.5910435593 2.8633624708 2.7787243123 0 -3.03583488 -1.2722600229 0.1855792833 0 -3.1915240566 -1.399387841 -1.193088142 0 -4.1238771057 -1.0143170021 1.0116281782 0 -4.4566165826 -1.2533425801 -1.7547919347 0 -5.3936610611 -0.8767245902 0.454517124 0 -5.5424176022 -0.9936785559 -0.9232214451 0 3.8112138723 3.1549641006 -0.9397134294 0 2.0908127683 3.1805843906 -1.3266685537 0 3.3667597156 -0.0716610221 -2.696509308 0 2.2771212358 1.2874780494 -3.036141411 0 4.0213168193 1.5748675528 -2.8352542828 0 0.4207063427 1.9801138216 -1.1466892549 0 0.5208614231 -2.4790077485 0.9029712843 0 4.150846932 1.0191207157 0.5736550855 0 -1.6508048468 0.9416425052 -0.4392644545 0 0.6458059236 4.0027786877 0.5676549118 0 2.9371297491 2.6381189449 3.7753438631 0 -2.3354871809 -1.6073328989 -1.822781494 0 -3.9761059853 -0.9231981654 2.0805059311 0 -4.5920604262 -1.348848465 -2.8244295185 0 -6.2484330909 -0.6758869356 1.0874315091