Gaussian 16 GINC-CIBELES2-300 PAULAPLA Optimization mefentrifluconazole CONF1 water EM64L-G16RevC.01 26-Aug-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-2615135/Gau-28889.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615135/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CONF1/ #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 CONF1 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 1.342 1.3369 1.3373 1.4084 0.9639 1.3673 1.3717 1.3364 1.4403 1.3348 1.3087 1.3113 1.3471 1.5332 1.5534 1.5296 1.4095 1.3942 1.0868 1.0894 1.0914 1.0871 1.0904 1.3924 1.511 1.3814 1.0783 1.383 1.0802 1.3809 1.082 1.0789 1.0787 1.3894 1.3869 1.3859 1.0832 1.3857 1.0821 1.386 1.0814 1.3856 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 108.3068 119.4796 122.5118 109.5449 127.2051 102.5544 102.0986 112.9851 104.2224 108.4145 108.5697 112.7774 109.4944 125.8964 117.1222 116.5916 113.3302 107.0041 108.9375 110.0702 109.9653 107.321 111.3301 113.7195 108.4081 108.2664 108.1372 106.7468 120.1273 124.6594 115.2079 123.4677 119.938 116.5898 121.0803 121.1908 117.7284 118.7102 119.6283 121.6561 117.201 122.885 119.8521 105.4378 105.0867 111.5552 108.1844 112.3999 113.599 110.5568 123.113 126.2991 115.2252 121.676 123.0931 122.5271 116.8618 120.5601 119.5259 121.4288 119.0453 119.8704 120.153 119.9761 119.7424 119.6291 120.6278 119.4744 119.7698 120.7534 119.5806 119.602 120.8173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77.3235 -165.0072 -48.4411 142.0725 -40.7965 -36.2064 146.3793 171.7204 0.9148 -75.8098 162.6763 46.9498 93.2925 -28.2214 -143.9479 -1.4938 -179.5807 -171.7539 10.1592 -0.0736 179.0772 1.3297 179.3415 -0.7819 -179.9193 35.7343 -151.708 -79.355 93.2027 159.1192 -28.3231 -159.5042 -39.7258 78.3066 -38.8329 80.9455 -161.0221 84.6838 -155.5378 -37.5053 70.2785 -167.099 -48.5486 -55.6075 67.015 -174.4345 -176.608 -53.9855 64.565 168.8559 -12.0272 -3.7368 175.38 -170.2974 8.9071 2.964 -177.8315 1.019 -178.7193 -178.1781 2.0836 174.9751 -66.8358 56.4225 -5.8691 112.32 -124.4218 0.6497 179.8195 -178.5794 0.5905 179.9623 2.7401 -0.2906 -177.5128 179.4037 -3.5384 0.2515 177.3094 -178.2048 1.8722 -0.8837 179.1934 177.6724 -2.0513 0.2041 -179.5196 0.69 -179.6121 -179.3852 0.3127 0.6627 -179.8926 -179.6131 -0.1684 -179.9156 0.1783 0.3896 -179.5166 179.236 -0.8579 -0.2031 179.703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2723.3627879989 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= 1.03D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 8.36D-07 NBFU= 688 Berny optimization. local minimum Step number 50 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00227 0.00351 0.00447 0.00528 0.00663 0.00817 0.01379 0.01583 0.01997 0.02066 0.02116 0.02172 0.02200 0.02250 0.02264 0.02270 0.02273 0.02274 0.02277 0.02287 0.02291 0.02316 0.02341 0.02522 0.02632 0.02654 0.03076 0.03786 0.04748 0.05088 0.05235 0.05443 0.05861 0.06206 0.07067 0.07159 0.08006 0.09536 0.10374 0.11173 0.12346 0.14491 0.15023 0.15675 0.15858 0.15928 0.15948 0.15975 0.15991 0.16005 0.16012 0.16049 0.16128 0.16438 0.18085 0.19742 0.20582 0.21529 0.22023 0.22352 0.22808 0.23064 0.23428 0.23687 0.24179 0.24656 0.24802 0.24940 0.25015 0.25467 0.26655 0.27172 0.27467 0.27956 0.30291 0.30929 0.32471 0.33758 0.34737 0.34771 0.34929 0.35236 0.35583 0.35646 0.35741 0.35803 0.35837 0.35862 0.35939 0.36135 0.36215 0.36541 0.37633 0.38912 0.40237 0.41754 0.42461 0.43485 0.44393 0.44773 0.45565 0.46069 0.47594 0.47848 0.48015 0.48374 0.48793 0.49483 0.50217 0.50433 0.52792 0.53621 0.54640 0.54865 0.57856 0.59000 0.60674 0.62733 0.75937 -4.64510022e-06 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 3.34106 2.57070 2.56711 2.55775 2.70831 1.82582 2.62178 2.63034 2.57527 2.74746 2.54109 2.49718 2.50697 2.57499 2.91288 2.94154 2.89982 2.67548 2.64917 2.05374 2.05828 2.06493 2.05737 2.06273 2.64244 2.86670 2.62306 2.04047 2.61975 2.04158 2.62045 2.04554 2.03781 2.03886 2.63360 2.62882 2.63098 2.04580 2.63210 2.04642 2.62962 2.04547 2.62860 2.04545 1.88987 2.07806 2.14030 1.90913 2.22608 1.79165 1.79052 1.95907 1.79764 1.88271 1.91981 1.96961 1.92729 2.19738 2.04779 2.03497 1.98361 1.87206 1.89408 1.90707 1.90549 1.89987 1.92391 1.97248 1.88047 1.90208 1.90099 1.88227 2.10161 2.17664 2.00493 2.15179 2.08644 2.04486 2.10747 2.11322 2.06244 2.07196 2.10194 2.10926 2.04209 2.14147 2.09848 1.83264 1.83116 1.95327 1.87559 1.97301 1.98608 1.92858 2.14138 2.21320 2.00474 2.12474 2.15366 2.12811 2.04022 2.11327 2.08421 2.10372 2.09526 2.08811 2.08874 2.10634 2.08138 2.09567 2.10612 2.07824 2.09851 2.10641 2.08058 2.08151 2.12110 1.18382 -3.03519 -0.99679 2.44546 -0.74726 -0.69968 2.50169 3.03145 0.01355 -1.43335 2.74000 0.69008 1.56092 -0.54891 -2.59883 -0.01798 3.13143 -3.02815 0.12127 -0.00515 3.12664 0.01373 -3.13609 -0.00514 -3.13676 0.55741 -2.67116 -1.43303 1.62159 2.68937 -0.53920 -2.94857 -0.85850 1.21754 -0.85709 1.23298 -2.97417 1.32813 -2.86498 -0.78895 1.22697 -2.92305 -0.84531 -0.94734 1.18583 -3.01962 -3.10400 -0.97084 1.10690 3.06221 -0.08438 0.00703 -3.13956 -3.06286 0.06289 -0.00004 3.12571 -0.01459 3.13881 3.13153 0.00175 2.96743 -1.25072 0.89526 -0.17891 1.88612 -2.25109 0.00037 3.13332 -3.12572 0.00722 3.10670 0.01491 -0.04636 -3.13815 -3.09662 -0.00775 0.05366 -3.14066 -3.08937 0.05498 -0.01003 3.13432 3.08498 -0.05693 0.00262 -3.13929 0.00898 -3.14017 -3.13536 -0.00132 0.00567 3.13993 -3.13560 -0.00134 3.14145 -0.00071 0.00746 -3.13470 3.13435 -0.00667 0.00013 -3.14089 0.00001 0.00002 0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 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 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00024 -0.00025 -0.00025 -0.00032 -0.00031 0.00029 0.00029 0.00003 0.00001 -0.00007 -0.00010 -0.00010 -0.00005 -0.00008 -0.00008 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00013 -0.00011 -0.00010 -0.00011 -0.00009 -0.00009 -0.00013 -0.00011 -0.00011 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00006 -0.00002 -0.00003 0.00001 0.00006 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00005 0.00005 0.00004 0.00008 0.00009 0.00008 -0.00000 -0.00003 0.00002 -0.00000 0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.34106 2.57070 2.56711 2.55774 2.70830 1.82582 2.62178 2.63034 2.57526 2.74747 2.54109 2.49718 2.50697 2.57499 2.91288 2.94153 2.89983 2.67547 2.64918 2.05374 2.05828 2.06493 2.05737 2.06273 2.64244 2.86670 2.62305 2.04047 2.61974 2.04158 2.62045 2.04554 2.03781 2.03886 2.63360 2.62883 2.63098 2.04581 2.63210 2.04642 2.62962 2.04547 2.62860 2.04545 1.88989 2.07805 2.14030 1.90913 2.22609 1.79165 1.79053 1.95909 1.79764 1.88272 1.91980 1.96960 1.92728 2.19738 2.04778 2.03497 1.98361 1.87207 1.89407 1.90708 1.90547 1.89987 1.92391 1.97250 1.88047 1.90208 1.90099 1.88226 2.10162 2.17663 2.00493 2.15178 2.08644 2.04486 2.10746 2.11322 2.06245 2.07196 2.10194 2.10925 2.04211 2.14145 2.09849 1.83264 1.83117 1.95327 1.87559 1.97301 1.98607 1.92858 2.14138 2.21320 2.00474 2.12474 2.15366 2.12813 2.04021 2.11327 2.08421 2.10373 2.09524 2.08812 2.08874 2.10633 2.08138 2.09566 2.10612 2.07825 2.09851 2.10640 2.08058 2.08151 2.12109 1.18358 -3.03544 -0.99704 2.44514 -0.74757 -0.69939 2.50198 3.03148 0.01356 -1.43343 2.73990 0.68998 1.56087 -0.54899 -2.59891 -0.01800 3.13144 -3.02818 0.12126 -0.00515 3.12664 0.01374 -3.13610 -0.00515 -3.13676 0.55742 -2.67118 -1.43302 1.62157 2.68939 -0.53921 -2.94870 -0.85860 1.21744 -0.85721 1.23289 -2.97426 1.32800 -2.86509 -0.78905 1.22698 -2.92305 -0.84530 -0.94735 1.18581 -3.01963 -3.10399 -0.97083 1.10691 3.06215 -0.08440 0.00700 -3.13955 -3.06280 0.06292 -0.00001 3.12571 -0.01459 3.13882 3.13150 0.00172 2.96748 -1.25067 0.89530 -0.17883 1.88620 -2.25101 0.00037 3.13329 -3.12570 0.00722 3.10674 0.01494 -0.04633 -3.13814 -3.09665 -0.00778 0.05365 -3.14066 -3.08936 0.05499 -0.01002 3.13433 3.08497 -0.05694 0.00261 -3.13930 0.00898 -3.14017 -3.13536 -0.00132 0.00567 3.13993 -3.13560 -0.00134 3.14144 -0.00072 0.00745 -3.13471 3.13437 -0.00666 0.00014 -3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.001505 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.816507e-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 1.768 1.3604 1.3585 1.3535 1.4332 0.9662 1.3874 1.3919 1.3628 1.4539 1.3447 1.3215 1.3266 1.3626 1.5414 1.5566 1.5345 1.4158 1.4019 1.0868 1.0892 1.0927 1.0887 1.0915 1.3983 1.517 1.3881 1.0798 1.3863 1.0804 1.3867 1.0825 1.0784 1.0789 1.3936 1.3911 1.3923 1.0826 1.3928 1.0829 1.3915 1.0824 1.391 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 26 108.2817 119.064 122.6301 109.3851 127.5449 102.6538 102.5895 112.2465 102.997 107.8716 109.9972 112.8504 110.4254 125.9008 117.3296 116.5952 113.6523 107.2612 108.523 109.2669 109.1764 108.8546 110.2322 113.0149 107.7427 108.9814 108.9189 107.8459 120.4136 124.7121 114.8737 123.2882 119.5442 117.1617 120.7491 121.0784 118.1692 118.7143 120.4321 120.8517 117.0032 122.6975 120.2343 105.0026 104.9177 111.9142 107.4635 113.0451 113.7938 110.4992 122.6922 126.8069 114.8633 121.7383 123.3958 121.9318 116.896 121.0817 119.4163 120.5341 120.0494 119.6399 119.6758 120.6842 119.2541 120.0728 120.6717 119.0746 120.236 120.6881 119.2082 119.2616 121.5302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 67.8281 -173.9035 -57.112 140.1148 -42.8148 -40.0887 143.3362 173.6894 0.7765 -82.1251 156.9905 39.5387 89.4342 -31.4503 -148.902 -1.0305 179.4179 -173.5003 6.9481 -0.2953 179.1435 0.7865 -179.6847 -0.2947 -179.723 31.9373 -153.0462 -82.1063 92.9102 154.0895 -30.8941 -168.9406 -49.1881 69.7599 -49.1078 70.6446 -170.4073 76.096 -164.1515 -45.2035 70.3004 -167.4784 -48.433 -54.2784 67.9428 -173.0118 -177.8461 -55.6249 63.4205 175.4518 -4.8348 0.4029 -179.8837 -175.4887 3.6033 -0.0022 179.0898 -0.836 179.8405 179.4236 0.1001 170.0214 -71.6612 51.2945 -10.251 108.0665 -128.9779 0.0215 179.5258 -179.0906 0.4137 178.001 0.8544 -2.6562 -179.8028 -177.4231 -0.4443 3.0748 -179.9465 -177.0079 3.1499 -0.5745 179.5833 176.7563 -3.2621 0.1502 -179.8682 0.5145 -179.9186 -179.6426 -0.0757 0.3248 179.9046 -179.6566 -0.0768 179.992 -0.0409 0.4277 -179.6052 179.5852 -0.3819 0.0073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 2 Grimme-D3 -0.0537876401 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 10.156788 0.000000 11.170955 2.131533 0.000000 10.708549 2.126832 2.165966 0.000000 11.284858 4.222354 2.716466 2.728704 0.000000 5.860419 4.696655 5.589248 5.726630 6.496194 0.000000 8.807927 5.263144 5.169593 3.871600 3.618785 5.643697 0.000000 8.391407 6.422541 6.230784 5.151356 4.480922 5.986085 1.336370 0.000000 6.946700 5.855651 6.420353 5.073486 5.535593 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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 10.117815 0.000000 11.228945 2.157019 0.000000 10.765292 2.151867 2.186536 0.000000 11.435558 4.220733 2.704093 2.711011 0.000000 5.914502 4.731215 5.593959 5.800591 6.502417 0.000000 9.254026 5.496586 5.353695 4.002550 3.665587 6.062078 0.000000 9.245006 6.774775 6.496875 5.321839 4.541358 6.712455 1.362772 0.000000 7.479820 6.365083 6.806861 5.402854 5.653372 5.651139 2.194896 2.262114 0.000000 10.248104 4.505020 3.480572 3.115472 1.433175 5.746261 2.520447 3.288750 4.404769 0.000000 8.989924 3.722191 3.186326 3.052623 2.470367 4.209396 2.908431 3.764925 4.126447 1.541428 0.000000 10.341188 4.895671 4.332191 3.107743 2.341030 6.396630 1.453894 2.471370 3.603304 1.556594 2.537722 0.000000 10.603193 5.922503 4.672095 4.628297 2.399702 6.466550 3.174734 3.319782 4.941660 1.534520 2.562773 2.538688 0.000000 8.950564 2.385840 2.400017 2.406240 2.997585 3.660695 3.799676 4.876379 4.749230 2.634368 1.415803 3.380386 3.877962 0.000000 7.939861 4.766951 4.443365 4.369085 3.700773 3.679930 3.175444 3.617730 3.788702 2.515042 1.401879 3.355541 2.874336 2.397265 0.000000 7.913495 2.622636 3.333013 3.485488 4.377692 2.365005 4.668315 5.646970 5.037858 3.896307 2.442179 4.574128 4.971800 1.398318 2.751711 0.000000 6.760923 4.907247 5.024644 5.055352 4.894259 2.434395 4.178788 4.603600 4.147695 3.825493 2.455198 4.559605 4.241593 2.799547 1.388062 2.404312 0.000000 6.750381 4.001052 4.560921 4.684078 5.157378 1.387385 4.822884 5.529108 4.762406 4.359262 2.824053 5.054025 5.118590 2.420616 2.387282 1.386311 1.386682 0.000000 10.199253 1.360358 1.358458 1.353501 2.878481 4.815486 4.492627 5.730176 5.700354 3.185268 2.598437 3.719064 4.599186 1.516994 3.834700 2.457852 4.311230 3.758845 0.000000 8.236347 5.219877 5.597434 4.094853 4.508256 5.378967 1.344688 2.209481 1.326633 3.396613 3.195850 2.510920 4.249680 3.717654 3.288873 4.243659 3.878695 4.310009 4.492057 0.000000 8.193519 7.155081 7.217047 5.958042 5.593068 6.441583 2.095795 1.321450 1.362626 4.273241 4.341259 3.497865 4.405217 5.293652 3.907153 5.774861 4.537600 5.442471 6.283572 2.098746 0.000000 4.524791 5.898655 6.857357 6.804261 7.494748 1.391914 6.418179 6.883044 5.532322 6.557955 5.078924 7.028578 7.165744 4.742835 4.291651 3.544624 2.944491 2.395514 5.969442 5.581484 6.355407 0.000000 4.027198 6.168663 7.239475 6.761498 7.563431 2.435498 5.827185 6.217601 4.557011 6.499195 5.149753 6.669655 7.141736 4.955160 4.348862 3.957351 3.188614 2.920902 6.175882 4.821463 5.490316 1.393641 0.000000 4.026533 7.045007 7.952442 8.099230 8.684420 2.371600 7.718542 8.083098 6.767674 7.762315 6.278980 8.332314 8.241031 5.962774 5.398504 4.721552 4.011377 3.561949 7.175667 6.916684 7.512589 1.391112 2.424703 0.000000 2.731920 7.510087 8.618720 8.042401 8.814209 3.693798 6.720349 6.921272 5.108763 7.671372 6.401814 7.727915 8.204630 6.310632 5.492848 5.348742 4.369962 4.281095 7.532097 5.663278 5.991579 2.405529 1.392254 2.795731 0.000000 2.732203 8.245614 9.227912 9.198035 9.797629 3.653653 8.418959 8.642870 7.156580 8.772563 7.345749 9.206530 9.183988 7.132325 6.362328 5.938630 5.007813 4.745082 8.373545 7.532731 7.893186 2.406594 2.799476 1.392847 2.428105 0.000000 1.768014 8.431150 9.504097 9.155927 9.837485 4.146706 7.964121 8.108729 6.418494 8.714788 7.380151 8.922621 9.150401 7.261879 6.384109 6.179982 5.136290 5.013762 8.510704 6.975014 7.200484 2.756785 2.401722 2.399557 1.391537 1.390993 0.000000 10.556417 4.236709 3.932746 2.286569 2.477179 6.431409 2.057336 3.300476 3.922944 2.172674 2.851421 1.086792 3.459050 3.232456 3.893834 4.427819 4.936067 5.145547 3.193699 2.657841 4.132531 7.132666 6.768218 8.482191 7.872903 9.391579 9.106129 0.000000 11.239923 5.797203 5.011816 3.853908 2.649002 7.446425 2.075163 2.642066 4.239497 2.173280 3.472176 1.089193 2.653971 4.384258 4.222832 5.626490 5.502349 6.091813 4.587228 3.309081 3.855074 8.058436 7.672562 9.343140 8.676839 10.189596 9.874632 1.769898 0.000000 10.693284 6.040894 4.611437 5.052905 2.738960 6.320750 4.124183 4.272581 5.719958 2.169914 2.770083 3.492621 1.092713 3.979398 2.944412 4.953905 4.177036 5.037640 4.753601 5.060098 5.240930 7.102339 7.279902 8.060846 8.377033 9.070416 9.194864 4.303084 3.693192 0.000000 10.005046 6.523541 5.528066 5.270020 3.360548 6.436165 2.901244 2.643256 4.361402 2.201457 2.915474 2.783603 1.088716 4.325623 2.760779 5.247694 4.059878 5.142344 5.260730 3.941664 3.633052 6.935285 6.780432 7.981460 7.712998 8.794670 8.657560 3.825617 2.901207 1.775731 0.000000 11.616138 6.520155 5.106583 4.987753 2.526217 7.518634 3.608731 3.670874 5.563024 2.137082 3.479936 2.767959 1.091548 4.696069 3.944280 5.897806 5.321232 6.156365 5.164474 4.842286 4.904758 8.232652 8.163300 9.326363 9.209696 10.261283 10.191521 3.656097 2.446759 1.777343 1.762146 0.000000 8.169487 5.764126 5.246123 5.115647 3.995905 4.540997 3.115208 3.145497 3.752576 2.677705 2.150343 3.432861 2.475262 3.385075 1.079772 3.830985 2.112115 3.350618 4.734792 3.483124 3.500915 4.957529 4.902257 5.967684 5.876002 6.797412 6.739874 4.213599 4.096442 2.600677 2.016360 3.522443 0.000000 8.133185 2.220706 3.472060 3.710963 5.067304 2.542633 5.535219 6.594705 5.817490 4.790780 3.427830 5.388352 5.954960 2.163824 3.831746 1.080359 3.369901 2.122052 2.633001 5.002773 6.678429 3.766833 4.279511 4.842351 5.643946 6.082274 6.400460 5.068834 6.438254 5.919009 6.292359 6.831864 4.910712 0.000000 11.642127 4.403923 2.567453 3.290810 0.966184 6.492273 4.429452 5.203434 6.325505 1.963731 2.696443 3.203444 2.528080 3.168866 3.814928 4.449966 4.940855 5.192089 3.104232 5.239033 6.234253 7.565675 7.800078 8.663081 9.080831 9.836613 10.004940 3.410988 3.497339 2.460517 3.577659 2.711171 4.113753 5.120696 0.000000 6.054471 5.952026 6.082465 6.113171 5.820693 2.702356 4.766894 4.925321 4.385507 4.662673 3.428247 5.339416 4.821289 3.881922 2.149537 3.390128 1.082451 2.152692 5.393397 4.430386 4.667624 2.754081 2.971895 3.585385 3.912283 4.403601 4.521608 5.818535 6.214542 4.712303 4.440708 5.901250 2.429426 4.265533 5.841667 0.000000 8.250667 4.386541 5.091986 3.450195 4.500721 5.013787 2.130134 3.235920 2.153370 3.613469 3.187845 2.826503 4.754306 3.277782 3.530982 3.710247 3.943667 4.013947 3.859547 1.078360 3.156252 5.331390 4.631815 6.712390 5.585611 7.406600 6.907935 2.570604 3.749183 5.480379 4.646339 5.369001 4.012915 4.298814 5.230486 4.641680 0.000000 8.099293 8.184931 8.226454 7.031077 6.531999 7.060476 3.136105 2.100068 2.153886 5.185461 5.254010 4.487623 5.086836 6.258536 4.635587 6.653937 5.154935 6.162981 7.318078 3.140566 1.078918 6.807614 5.884121 7.849145 6.170083 8.073181 7.296802 5.179321 4.724280 5.865338 4.175523 5.547359 4.072477 7.572098 7.125239 5.075156 4.169573 0.000000 4.881257 5.534268 6.626514 5.903591 6.811910 2.691996 4.888920 5.381753 3.636157 5.746541 4.484391 5.755246 6.506666 4.308116 3.845212 3.500900 2.934106 2.704439 5.472180 3.809319 4.685385 2.155756 1.082593 3.405299 2.149389 3.882055 3.385613 5.797952 6.760411 6.774841 6.170867 7.478019 4.436753 3.905709 7.151590 2.994385 3.569236 5.202540 0.000000 4.888889 7.138984 7.929264 8.358371 8.855727 2.575249 8.313854 8.721380 7.580664 8.045157 6.542005 8.780994 8.489599 6.154815 5.724057 4.886101 4.358027 3.817333 7.307403 7.612228 8.271149 2.144663 3.400155 1.082918 3.878535 2.156888 3.388429 8.928391 9.789437 8.179148 8.324005 9.576462 6.328583 4.921816 8.721414 4.000434 7.377014 8.646597 4.291763 0.000000 2.872476 7.954096 9.100673 8.281759 9.102297 4.578857 6.621753 6.739645 4.766210 7.910810 6.770926 7.761239 8.447887 6.762243 5.900992 5.940641 4.949616 4.974154 7.938402 5.497180 5.674747 3.388997 2.149490 3.878138 1.082416 3.408063 2.155156 7.899090 8.655855 8.744671 7.882751 9.395465 6.193973 6.272079 9.466520 4.526449 5.484522 5.762949 2.476757 4.960948 0.000000 2.873455 9.154796 10.102945 10.191995 10.734659 4.521241 9.453196 9.635076 8.196462 9.726889 8.294556 10.225120 10.073078 8.079622 7.282909 6.861570 5.921499 5.669964 9.312473 8.596260 8.884114 3.390130 3.881873 2.151740 3.408255 1.082404 2.154829 10.431463 11.199614 9.890845 9.679718 11.156674 7.680920 6.960842 10.718931 5.262090 8.484118 9.009595 4.964453 2.490528 4.301277 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2904831 0.0962718 0.0807238 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 2671.1390465256 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 -0.0508782892 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 2652.3894290854 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 -0.0503716778 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 2681.4462696954 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 -0.0517570630 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 2668.4595122175 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 -0.0516860195 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 2657.4533743037 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 -0.0509389087 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 2667.2694444725 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 -0.0514623404 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 2666.5790838555 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 -0.0514365006 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 2667.5955667077 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 -0.0515095563 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 2668.1799091725 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 -0.0515394133 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 2669.0076333293 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 -0.0515779120 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 2668.7761706868 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 -0.0515722302 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 2668.8085709047 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 -0.0515681831 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 2668.8445439010 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 -0.0515706577 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 2668.9160638051 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 -0.0515757685 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 2668.9182505854 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 -0.0515771272 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 2668.9410911658 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 -0.0515813326 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 2668.9124086856 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 -0.0515837917 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 2668.9023995943 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 -0.0516149571 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 2668.8356796346 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 -0.0515778897 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 2669.4423066623 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 -0.0516483847 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 2668.9426500524 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 -0.0515831439 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 2669.0095014772 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 -0.0515914673 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 2666.1357693881 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 -0.0513450655 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 2659.4355062569 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 -0.0508788119 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 2668.9560136472 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 -0.0515601569 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 2664.0351753269 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 -0.0509827193 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 2668.8429430691 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 -0.0515705009 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 2668.8495227599 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 -0.0515709736 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 2668.8683624023 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 -0.0515798845 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 2674.6975146834 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 -0.0521852907 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 2669.1236558831 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 -0.0514707203 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 2668.8504463847 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 -0.0515705876 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 2669.5476182934 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 -0.0516206927 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 2668.5898205141 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 -0.0516018970 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 2669.0110651087 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 -0.0515732534 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 2668.9883449843 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 -0.0515947942 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 2668.8134339367 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 -0.0515816304 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 2668.8655189660 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 -0.0515854402 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 2700.0154023234 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 -0.0536148465 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 2667.5265481848 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 -0.0515860680 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 2668.8114589614 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 -0.0515714669 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 2672.2409097807 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 -0.0514202413 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 2667.1201124580 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 -0.0515019333 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 2668.8323690378 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 -0.0515703009 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 2667.9946129389 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 -0.0515423500 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 2671.5744926963 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 -0.0517635276 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 2669.0395583580 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 -0.0516064920 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 2669.3966799698 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 -0.0516121418 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 2669.0219362483 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 -0.0515766361 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= 1.34D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.37D-07 NBFU= 688 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 -1769.24018326160 -1769.47663398937 -0.236450727769 -1769.78039566399 -0.303761674620 -1769.80048751871 -0.020091854724 -1769.80846250522 -0.007974986509 -1769.80898315596 -0.000520650731 -1769.80903894818 -0.000055792225 -1769.80904176600 -0.000002817825 -1769.80904204591 -0.000000279904 -1769.80904207874 -0.000000032834 -1769.80904208128 -0.000000002537 -1769.80904208157 -0.000000000286 -1769.80904208154 0.000000000022 -1769.80904208166 -0.000000000113 -1769.80904208159 0.000000000071 -1769.80904208 15 1.764555282603e+03 -9.606807616893e+03 3.349123409003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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. -7.85007379e-01 1.47545357e-01 1.52346317e+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 -0.013969880 0.006755760 0.001451315 -0.003969267 -0.013419830 0.009489896 0.012622967 -0.005398762 -0.010377928 0.008544392 0.010551013 0.008779078 0.013141960 -0.005364913 0.002160390 0.000514989 -0.012834591 0.000858127 0.010302343 -0.005101324 0.004250233 0.002514989 0.013721360 -0.013585283 -0.013366836 -0.001443095 0.006795265 -0.009436111 0.006452761 -0.001757179 0.002103604 -0.000865164 -0.001884784 0.009234951 0.001291199 0.003435547 0.001121157 0.003842494 -0.005179930 -0.001482803 0.000132279 -0.000380306 -0.001096622 0.003015349 -0.004628008 -0.000568271 -0.004566016 0.001917065 -0.003072242 0.002165597 -0.003988317 0.006887393 0.003940207 -0.000337346 -0.011926885 0.006651962 -0.004219102 0.005588772 -0.011430431 0.011607465 -0.014662813 0.009966857 -0.003291697 -0.007011267 0.003534348 -0.000372895 0.003752246 0.002908255 0.003204234 -0.000375693 -0.004489269 -0.001811919 0.000345280 0.004422718 0.002594851 -0.003877418 -0.003035142 -0.002354783 0.007353003 -0.003655186 -0.000618903 -0.000255880 -0.002780564 -0.000481597 -0.000165299 0.000399451 -0.001450729 -0.000150459 -0.002121000 -0.000196126 -0.001316249 0.000197171 0.001322236 0.001734528 -0.000278002 0.001348877 0.000458197 0.000496834 0.000370334 0.000211965 -0.000101700 0.000191377 0.000592639 -0.002072159 -0.001080002 -0.001114617 -0.000697973 0.000819859 0.000816059 -0.000298430 -0.001243376 -0.000335031 0.000377493 -0.000434201 0.000510294 -0.001186871 -0.000886754 0.001400066 -0.000507655 -0.000344029 -0.000440393 0.000841607 0.000576591 -0.001157757 -0.000016641 -0.000267547 0.014662813 0.005463736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.81407590605 -1769.81555791401 -0.001482007961 -1769.81556530181 -0.000007387798 -1769.81556883829 -0.000003536481 -1769.81556945747 -0.000000619186 -1769.81556952047 -0.000000062998 -1769.81556952632 -0.000000005847 -1769.81556952702 -0.000000000703 -1769.81556952731 -0.000000000293 -1769.81556952713 0.000000000188 -1769.81556952718 -0.000000000054 -1769.81556953 11 1.763752562748e+03 -9.497059820879e+03 3.294510761560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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) PT628314.500S Thu Aug 26 21:14:03 2021 -4.01550657e-01 -2.55573818e-01 1.48146080e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.8155695 2.697E-9 9.422E-6 -10.1700328,-1.4217803,11.5918131,7.2873829,-0.2138907,0.3697893 C01 [X(C18H15Cl1F3N3O2)] 0.4067456 -0.151057 -1.4943316 -0.000006771 0.000003757 0.000016638 -0.000004868 -0.000018642 -0.000007015 0.000005611 -0.000000763 -0.000018379 -0.000004134 0.000007337 -0.000017292 0.000016249 0.000005339 0.000020743 -0.000011368 -0.000007123 -0.000011659 0.000012622 -0.000003661 -0.000004825 0.000021269 0.000001318 0.000007590 -0.000019731 -0.000005722 0.000020694 0.000014072 -0.000006809 0.000001557 -0.000001375 -0.000009586 0.000020808 0.000015351 0.000007015 -0.000009167 -0.000019132 0.000009761 -0.000012199 0.000011002 0.000016826 -0.000022522 0.000001742 0.000019191 -0.000001248 -0.000001814 -0.000012483 -0.000014674 -0.000007491 0.000003518 -0.000006758 0.000008706 -0.000006436 0.000014762 0.000002960 -0.000006131 -0.000000840 0.000003997 0.000001640 0.000001256 -0.000010894 -0.000007032 0.000001790 0.000005838 0.000013749 -0.000008914 0.000005122 -0.000001479 0.000006596 -0.000001985 -0.000005758 -0.000005375 0.000006738 -0.000001127 0.000005743 -0.000002531 -0.000008352 -0.000000827 -0.000012999 0.000009238 0.000011370 -0.000005129 -0.000015197 0.000006135 0.000002120 -0.000002604 0.000002348 -0.000007926 0.000008001 -0.000004775 -0.000010179 0.000009793 0.000004033 -0.000001545 0.000005333 0.000000042 0.000004453 0.000012837 -0.000004238 -0.000000657 0.000002670 -0.000003617 -0.000004061 -0.000009412 -0.000019375 -0.000001553 0.000005520 0.000003163 0.000002303 -0.000009347 0.000001979 0.000002062 -0.000000153 0.000014099 -0.000006542 -0.000005433 0.000005343 -0.000002523 0.000002926 -0.000002996 0.000006129 -0.000003798 0.000008171 -0.000003136 0.000001279 0.000001834 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-CIBELES2-300 PAULAPLA Optimization mefentrifluconazole CONF1 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 CONF1 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/CONF1/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 1.768 1.3604 1.3585 1.3535 1.4332 0.9662 1.3874 1.3919 1.3628 1.4539 1.3447 1.3215 1.3266 1.3626 1.5414 1.5566 1.5345 1.4158 1.4019 1.0868 1.0892 1.0927 1.0887 1.0915 1.3983 1.517 1.3881 1.0798 1.3863 1.0804 1.3867 1.0825 1.0784 1.0789 1.3936 1.3911 1.3923 1.0826 1.3928 1.0829 1.3915 1.0824 1.391 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 26 108.2817 119.064 122.6301 109.3851 127.5449 102.6538 102.5895 112.2465 102.997 107.8716 109.9972 112.8504 110.4254 125.9008 117.3296 116.5952 113.6523 107.2612 108.523 109.2669 109.1764 108.8546 110.2322 113.0149 107.7427 108.9814 108.9189 107.8459 120.4136 124.7121 114.8737 123.2882 119.5442 117.1617 120.7491 121.0784 118.1692 118.7143 120.4321 120.8517 117.0032 122.6975 120.2343 105.0026 104.9177 111.9142 107.4635 113.0451 113.7938 110.4992 122.6922 126.8069 114.8633 121.7383 123.3958 121.9318 116.896 121.0817 119.4163 120.5341 120.0494 119.6399 119.6758 120.6842 119.2541 120.0728 120.6717 119.0746 120.236 120.6881 119.2082 119.2616 121.5302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 67.8281 -173.9035 -57.112 140.1148 -42.8148 -40.0887 143.3362 173.6894 0.7765 -82.1251 156.9905 39.5387 89.4342 -31.4503 -148.902 -1.0305 179.4179 -173.5003 6.9481 -0.2953 179.1435 0.7865 -179.6847 -0.2947 -179.723 31.9373 -153.0462 -82.1063 92.9102 154.0895 -30.8941 -168.9406 -49.1881 69.7599 -49.1078 70.6446 -170.4073 76.096 -164.1515 -45.2035 70.3004 -167.4784 -48.433 -54.2784 67.9428 -173.0118 -177.8461 -55.6249 63.4205 175.4518 -4.8348 0.4029 -179.8837 -175.4887 3.6033 -0.0022 179.0898 -0.836 179.8405 179.4236 0.1001 170.0214 -71.6612 51.2945 -10.251 108.0665 -128.9779 0.0215 179.5258 -179.0906 0.4137 178.001 0.8544 -2.6562 -179.8028 -177.4231 -0.4443 3.0748 -179.9465 -177.0079 3.1499 -0.5745 179.5833 176.7563 -3.2621 0.1502 -179.8682 0.5145 -179.9186 -179.6426 -0.0757 0.3248 179.9046 -179.6566 -0.0768 179.992 -0.0409 0.4277 -179.6052 179.5852 -0.3819 0.0073 -179.9598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00000 0.00231 0.00419 0.00458 0.00505 0.00642 0.00861 0.01015 0.01594 0.01706 0.01749 0.01753 0.01793 0.01873 0.02029 0.02112 0.02143 0.02413 0.02439 0.02479 0.02602 0.02632 0.02705 0.02834 0.02976 0.03015 0.03226 0.03704 0.04239 0.04418 0.04547 0.04568 0.05332 0.05681 0.06054 0.07139 0.07309 0.07877 0.08492 0.10810 0.11196 0.11261 0.11371 0.11533 0.11654 0.11728 0.11988 0.12007 0.12212 0.12374 0.12665 0.12728 0.14333 0.14750 0.15300 0.16111 0.17421 0.17491 0.17562 0.17938 0.18294 0.18847 0.19197 0.19357 0.20490 0.21583 0.21715 0.22268 0.22621 0.22773 0.24016 0.24459 0.24783 0.25144 0.25336 0.25681 0.27956 0.28175 0.29694 0.30717 0.31053 0.31397 0.31975 0.33500 0.33733 0.33995 0.34526 0.34659 0.34926 0.35358 0.35872 0.35996 0.36112 0.36205 0.36241 0.36358 0.36419 0.36807 0.37119 0.37466 0.38367 0.39532 0.40431 0.41232 0.41648 0.42022 0.43274 0.45909 0.46607 0.46784 0.46994 0.47989 0.48921 0.49288 0.51005 0.51770 0.52324 0.53687 0.54984 0.86519 Angle between NR and scaled steps= 0.53 degrees. Angle between quadratic step and forces= 79.72 degrees. 1 2 3 4 0.10978837 0.00877031 0.00003856 0.00000000 0.00235348 0.00001188 0.00000381 0.00000381 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 3.34106 2.57070 2.56711 2.55775 2.70831 1.82582 2.62178 2.63034 2.57527 2.74746 2.54109 2.49718 2.50697 2.57499 2.91288 2.94154 2.89982 2.67548 2.64917 2.05374 2.05828 2.06493 2.05737 2.06273 2.64244 2.86670 2.62306 2.04047 2.61975 2.04158 2.62045 2.04554 2.03781 2.03886 2.63360 2.62882 2.63098 2.04580 2.63210 2.04642 2.62962 2.04547 2.62860 2.04545 1.88987 2.07806 2.14030 1.90913 2.22608 1.79165 1.79052 1.95907 1.79764 1.88271 1.91981 1.96961 1.92729 2.19738 2.04779 2.03497 1.98361 1.87206 1.89408 1.90707 1.90549 1.89987 1.92391 1.97248 1.88047 1.90208 1.90099 1.88227 2.10161 2.17664 2.00493 2.15179 2.08644 2.04486 2.10747 2.11322 2.06244 2.07196 2.10194 2.10926 2.04209 2.14147 2.09848 1.83264 1.83116 1.95327 1.87559 1.97301 1.98608 1.92858 2.14138 2.21320 2.00474 2.12474 2.15366 2.12811 2.04022 2.11327 2.08421 2.10372 2.09526 2.08811 2.08874 2.10634 2.08138 2.09567 2.10612 2.07824 2.09851 2.10641 2.08058 2.08151 2.12110 1.18382 -3.03519 -0.99679 2.44546 -0.74726 -0.69968 2.50169 3.03145 0.01355 -1.43335 2.74000 0.69008 1.56092 -0.54891 -2.59883 -0.01798 3.13143 -3.02815 0.12127 -0.00515 3.12664 0.01373 -3.13609 -0.00514 -3.13676 0.55741 -2.67116 -1.43303 1.62159 2.68937 -0.53920 -2.94857 -0.85850 1.21754 -0.85709 1.23298 -2.97417 1.32813 -2.86498 -0.78895 1.22697 -2.92305 -0.84531 -0.94734 1.18583 -3.01962 -3.10400 -0.97084 1.10690 3.06221 -0.08438 0.00703 -3.13956 -3.06286 0.06289 -0.00004 3.12571 -0.01459 3.13881 3.13153 0.00175 2.96743 -1.25072 0.89526 -0.17891 1.88612 -2.25109 0.00037 3.13332 -3.12572 0.00722 3.10670 0.01491 -0.04636 -3.13815 -3.09662 -0.00775 0.05366 -3.14066 -3.08937 0.05498 -0.01003 3.13432 3.08498 -0.05693 0.00262 -3.13929 0.00898 -3.14017 -3.13536 -0.00132 0.00567 3.13993 -3.13560 -0.00134 3.14145 -0.00071 0.00746 -3.13470 3.13435 -0.00667 0.00013 -3.14089 0.00001 0.00002 0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00005 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00001 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 -0.00052 0.00023 0.00014 -0.00062 0.00008 0.00272 -0.00247 0.00030 0.00049 0.00045 -0.00014 -0.00015 -0.00004 0.00047 -0.00108 0.00041 -0.00078 0.00121 0.00059 0.00005 0.00003 -0.00043 -0.00006 0.00139 -0.00027 -0.00099 0.00015 -0.00211 -0.00013 -0.00069 0.00019 0.00001 -0.00003 0.00052 0.00218 0.00094 -0.00042 -0.00128 0.00017 -0.00128 0.00005 0.00067 0.00003 0.00079 -0.00041 -0.00095 -0.00034 0.00244 0.00017 0.00010 0.00272 -0.00232 -0.00026 -0.00375 -0.00038 0.00400 0.00140 -0.00324 0.00152 0.00200 0.00026 -0.00108 -0.00088 -0.00184 0.00163 -0.00182 0.00200 0.00019 -0.00061 0.00026 -0.00000 -0.00046 0.00004 0.00044 -0.00182 -0.00008 0.00186 -0.00150 0.00064 0.00084 0.00009 0.00369 -0.00382 0.00717 -0.00932 0.00217 -0.00035 0.00060 0.00019 0.00055 0.00088 -0.00178 0.00007 -0.00042 0.00034 0.00001 0.00001 -0.00001 0.01004 -0.00760 -0.00228 -0.00003 0.00442 -0.00438 0.00162 -0.00103 -0.00059 0.00184 -0.00183 -0.00001 0.00039 -0.00050 0.00012 0.00074 0.00077 -0.00151 -0.01189 -0.01637 -0.01306 -0.13082 -0.13020 0.13874 0.13596 0.00867 -0.00072 -0.00883 -0.00914 -0.01064 0.00208 0.00177 0.00027 0.00056 0.00245 -0.00910 -0.00721 0.00067 0.00098 -0.00013 -0.00212 -0.00036 -0.00067 -0.01352 -0.01809 -0.00998 -0.01454 -0.01210 -0.01667 -0.03996 -0.03895 -0.03858 -0.03984 -0.03883 -0.03847 -0.04017 -0.03916 -0.03879 -0.00282 -0.00353 -0.00221 -0.00586 -0.00657 -0.00525 -0.00370 -0.00441 -0.00309 -0.00855 -0.00380 -0.00380 0.00095 0.00701 0.00399 0.00289 -0.00013 0.00135 0.00342 -0.00296 -0.00088 0.01146 0.01175 0.01179 0.01597 0.01626 0.01630 0.00058 -0.00509 0.00355 -0.00213 0.00255 0.00231 0.00053 0.00030 -0.00401 -0.00325 0.00165 0.00241 -0.00103 -0.00356 0.00170 -0.00083 0.00131 0.00280 -0.00189 -0.00040 0.00029 0.00025 0.00282 0.00279 0.00010 0.00108 -0.00141 -0.00042 -0.00369 -0.00209 -0.00365 -0.00205 0.00350 0.00190 0.00252 0.00091 0.00054 -0.00052 0.00023 0.00014 -0.00062 0.00008 0.00272 -0.00247 0.00030 0.00049 0.00045 -0.00015 -0.00015 -0.00004 0.00047 -0.00108 0.00041 -0.00078 0.00121 0.00059 0.00005 0.00003 -0.00043 -0.00006 0.00139 -0.00027 -0.00098 0.00015 -0.00211 -0.00013 -0.00069 0.00019 0.00001 -0.00003 0.00052 0.00218 0.00094 -0.00042 -0.00128 0.00017 -0.00128 0.00005 0.00067 0.00003 0.00079 -0.00041 -0.00097 -0.00034 0.00242 0.00018 0.00009 0.00272 -0.00232 -0.00026 -0.00374 -0.00038 0.00400 0.00139 -0.00324 0.00152 0.00200 0.00026 -0.00108 -0.00089 -0.00184 0.00163 -0.00182 0.00200 0.00019 -0.00060 0.00026 -0.00000 -0.00047 0.00004 0.00043 -0.00182 -0.00008 0.00186 -0.00150 0.00064 0.00084 0.00009 0.00368 -0.00383 0.00717 -0.00932 0.00217 -0.00035 0.00060 0.00019 0.00055 0.00088 -0.00178 0.00008 -0.00043 0.00033 0.00001 0.00001 -0.00001 0.01004 -0.00761 -0.00228 -0.00003 0.00442 -0.00438 0.00162 -0.00103 -0.00059 0.00184 -0.00183 -0.00001 0.00038 -0.00050 0.00012 0.00074 0.00077 -0.00151 -0.01189 -0.01637 -0.01307 -0.13082 -0.13021 0.13874 0.13596 0.00866 -0.00072 -0.00883 -0.00915 -0.01064 0.00208 0.00177 0.00027 0.00056 0.00245 -0.00911 -0.00722 0.00067 0.00098 -0.00013 -0.00212 -0.00036 -0.00067 -0.01353 -0.01809 -0.00998 -0.01454 -0.01210 -0.01667 -0.03996 -0.03895 -0.03859 -0.03984 -0.03883 -0.03846 -0.04017 -0.03916 -0.03879 -0.00282 -0.00353 -0.00221 -0.00586 -0.00657 -0.00525 -0.00370 -0.00442 -0.00309 -0.00855 -0.00381 -0.00380 0.00095 0.00700 0.00398 0.00289 -0.00013 0.00135 0.00342 -0.00296 -0.00088 0.01145 0.01175 0.01179 0.01597 0.01626 0.01631 0.00058 -0.00511 0.00355 -0.00214 0.00255 0.00231 0.00053 0.00029 -0.00401 -0.00325 0.00164 0.00240 -0.00104 -0.00358 0.00170 -0.00083 0.00130 0.00279 -0.00189 -0.00039 0.00028 0.00026 0.00281 0.00278 0.00010 0.00108 -0.00141 -0.00042 -0.00369 -0.00209 -0.00365 -0.00205 0.00350 0.00190 0.00251 0.00091 3.34160 2.57019 2.56734 2.55789 2.70769 1.82590 2.62450 2.62786 2.57557 2.74795 2.54154 2.49703 2.50682 2.57495 2.91334 2.94046 2.90023 2.67470 2.65038 2.05433 2.05833 2.06496 2.05695 2.06267 2.64383 2.86643 2.62207 2.04062 2.61764 2.04146 2.61976 2.04572 2.03781 2.03883 2.63412 2.63100 2.63192 2.04539 2.63082 2.04659 2.62835 2.04552 2.62926 2.04548 1.89067 2.07765 2.13933 1.90879 2.22850 1.79182 1.79062 1.96179 1.79532 1.88245 1.91607 1.96923 1.93129 2.19878 2.04454 2.03649 1.98560 1.87232 1.89300 1.90618 1.90364 1.90150 1.92209 1.97448 1.88065 1.90148 1.90125 1.88226 2.10115 2.17668 2.00536 2.14997 2.08636 2.04672 2.10597 2.11385 2.06328 2.07204 2.10562 2.10543 2.04926 2.13216 2.10065 1.83229 1.83176 1.95346 1.87615 1.97389 1.98429 1.92865 2.14096 2.21353 2.00475 2.12474 2.15365 2.13815 2.03262 2.11099 2.08417 2.10814 2.09088 2.08973 2.08771 2.10575 2.08322 2.09383 2.10611 2.07863 2.09802 2.10652 2.08132 2.08228 2.11959 1.17194 -3.05156 -1.00986 2.31465 -0.87747 -0.56094 2.63765 3.04011 0.01283 -1.44218 2.73086 0.67944 1.56300 -0.54714 -2.59856 -0.01743 3.13388 -3.03726 0.11405 -0.00448 3.12762 0.01359 -3.13822 -0.00550 -3.13743 0.54388 -2.68925 -1.44300 1.60705 2.67727 -0.55587 -2.98853 -0.89745 1.17895 -0.89693 1.19415 -3.01263 1.28796 -2.90414 -0.82774 1.22416 -2.92658 -0.84752 -0.95319 1.17925 -3.02487 -3.10770 -0.97525 1.10381 3.05366 -0.08819 0.00323 -3.13861 -3.05585 0.06687 0.00285 3.12558 -0.01325 -3.14095 3.12858 0.00087 2.97889 -1.23897 0.90705 -0.16295 1.90238 -2.23478 0.00096 3.12821 -3.12217 0.00508 3.10925 0.01722 -0.04583 -3.13786 -3.10062 -0.01101 0.05531 -3.13826 -3.09041 0.05140 -0.00832 3.13349 3.08628 -0.05415 0.00073 -3.13969 0.00926 -3.13991 -3.13254 0.00146 0.00576 3.14101 -3.13701 -0.00177 3.13776 -0.00280 0.00381 -3.13675 3.13786 -0.00477 0.00264 -3.13998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.570957 0.109653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.562953e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2669.0219362483 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 -0.0515766361 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.117815 0.000000 11.228945 2.157019 0.000000 10.765292 2.151867 2.186536 0.000000 11.435558 4.220733 2.704093 2.711011 0.000000 5.914502 4.731215 5.593959 5.800591 6.502417 0.000000 9.254026 5.496586 5.353695 4.002550 3.665587 6.062078 0.000000 9.245006 6.774775 6.496875 5.321839 4.541358 6.712455 1.362772 0.000000 7.479820 6.365083 6.806861 5.402854 5.653372 5.651139 2.194896 2.262114 0.000000 10.248104 4.505020 3.480572 3.115472 1.433175 5.746261 2.520447 3.288750 4.404769 0.000000 8.989924 3.722191 3.186326 3.052623 2.470367 4.209396 2.908431 3.764925 4.126447 1.541428 0.000000 10.341188 4.895671 4.332191 3.107743 2.341030 6.396630 1.453894 2.471370 3.603304 1.556594 2.537722 0.000000 10.603193 5.922503 4.672095 4.628297 2.399702 6.466550 3.174734 3.319782 4.941660 1.534520 2.562773 2.538688 0.000000 8.950564 2.385840 2.400017 2.406240 2.997585 3.660695 3.799676 4.876379 4.749230 2.634368 1.415803 3.380386 3.877962 0.000000 7.939861 4.766951 4.443365 4.369085 3.700773 3.679930 3.175444 3.617730 3.788702 2.515042 1.401879 3.355541 2.874336 2.397265 0.000000 7.913495 2.622636 3.333013 3.485488 4.377692 2.365005 4.668315 5.646970 5.037858 3.896307 2.442179 4.574128 4.971800 1.398318 2.751711 0.000000 6.760923 4.907247 5.024644 5.055352 4.894259 2.434395 4.178788 4.603600 4.147695 3.825493 2.455198 4.559605 4.241593 2.799547 1.388062 2.404312 0.000000 6.750381 4.001052 4.560921 4.684078 5.157378 1.387385 4.822884 5.529108 4.762406 4.359262 2.824053 5.054025 5.118590 2.420616 2.387282 1.386311 1.386682 0.000000 10.199253 1.360358 1.358458 1.353501 2.878481 4.815486 4.492627 5.730176 5.700354 3.185268 2.598437 3.719064 4.599186 1.516994 3.834700 2.457852 4.311230 3.758845 0.000000 8.236347 5.219877 5.597434 4.094853 4.508256 5.378967 1.344688 2.209481 1.326633 3.396613 3.195850 2.510920 4.249680 3.717654 3.288873 4.243659 3.878695 4.310009 4.492057 0.000000 8.193519 7.155081 7.217047 5.958042 5.593068 6.441583 2.095795 1.321450 1.362626 4.273241 4.341259 3.497865 4.405217 5.293652 3.907153 5.774861 4.537600 5.442471 6.283572 2.098746 0.000000 4.524791 5.898655 6.857357 6.804261 7.494748 1.391914 6.418179 6.883044 5.532322 6.557955 5.078924 7.028578 7.165744 4.742835 4.291651 3.544624 2.944491 2.395514 5.969442 5.581484 6.355407 0.000000 4.027198 6.168663 7.239475 6.761498 7.563431 2.435498 5.827185 6.217601 4.557011 6.499195 5.149753 6.669655 7.141736 4.955160 4.348862 3.957351 3.188614 2.920902 6.175882 4.821463 5.490316 1.393641 0.000000 4.026533 7.045007 7.952442 8.099230 8.684420 2.371600 7.718542 8.083098 6.767674 7.762315 6.278980 8.332314 8.241031 5.962774 5.398504 4.721552 4.011377 3.561949 7.175667 6.916684 7.512589 1.391112 2.424703 0.000000 2.731920 7.510087 8.618720 8.042401 8.814209 3.693798 6.720349 6.921272 5.108763 7.671372 6.401814 7.727915 8.204630 6.310632 5.492848 5.348742 4.369962 4.281095 7.532097 5.663278 5.991579 2.405529 1.392254 2.795731 0.000000 2.732203 8.245614 9.227912 9.198035 9.797629 3.653653 8.418959 8.642870 7.156580 8.772563 7.345749 9.206530 9.183988 7.132325 6.362328 5.938630 5.007813 4.745082 8.373545 7.532731 7.893186 2.406594 2.799476 1.392847 2.428105 0.000000 1.768014 8.431150 9.504097 9.155927 9.837485 4.146706 7.964121 8.108729 6.418494 8.714788 7.380151 8.922621 9.150401 7.261879 6.384109 6.179982 5.136290 5.013762 8.510704 6.975014 7.200484 2.756785 2.401722 2.399557 1.391537 1.390993 0.000000 10.556417 4.236709 3.932746 2.286569 2.477179 6.431409 2.057336 3.300476 3.922944 2.172674 2.851421 1.086792 3.459050 3.232456 3.893834 4.427819 4.936067 5.145547 3.193699 2.657841 4.132531 7.132666 6.768218 8.482191 7.872903 9.391579 9.106129 0.000000 11.239923 5.797203 5.011816 3.853908 2.649002 7.446425 2.075163 2.642066 4.239497 2.173280 3.472176 1.089193 2.653971 4.384258 4.222832 5.626490 5.502349 6.091813 4.587228 3.309081 3.855074 8.058436 7.672562 9.343140 8.676839 10.189596 9.874632 1.769898 0.000000 10.693284 6.040894 4.611437 5.052905 2.738960 6.320750 4.124183 4.272581 5.719958 2.169914 2.770083 3.492621 1.092713 3.979398 2.944412 4.953905 4.177036 5.037640 4.753601 5.060098 5.240930 7.102339 7.279902 8.060846 8.377033 9.070416 9.194864 4.303084 3.693192 0.000000 10.005046 6.523541 5.528066 5.270020 3.360548 6.436165 2.901244 2.643256 4.361402 2.201457 2.915474 2.783603 1.088716 4.325623 2.760779 5.247694 4.059878 5.142344 5.260730 3.941664 3.633052 6.935285 6.780432 7.981460 7.712998 8.794670 8.657560 3.825617 2.901207 1.775731 0.000000 11.616138 6.520155 5.106583 4.987753 2.526217 7.518634 3.608731 3.670874 5.563024 2.137082 3.479936 2.767959 1.091548 4.696069 3.944280 5.897806 5.321232 6.156365 5.164474 4.842286 4.904758 8.232652 8.163300 9.326363 9.209696 10.261283 10.191521 3.656097 2.446759 1.777343 1.762146 0.000000 8.169487 5.764126 5.246123 5.115647 3.995905 4.540997 3.115208 3.145497 3.752576 2.677705 2.150343 3.432861 2.475262 3.385075 1.079772 3.830985 2.112115 3.350618 4.734792 3.483124 3.500915 4.957529 4.902257 5.967684 5.876002 6.797412 6.739874 4.213599 4.096442 2.600677 2.016360 3.522443 0.000000 8.133185 2.220706 3.472060 3.710963 5.067304 2.542633 5.535219 6.594705 5.817490 4.790780 3.427830 5.388352 5.954960 2.163824 3.831746 1.080359 3.369901 2.122052 2.633001 5.002773 6.678429 3.766833 4.279511 4.842351 5.643946 6.082274 6.400460 5.068834 6.438254 5.919009 6.292359 6.831864 4.910712 0.000000 11.642127 4.403923 2.567453 3.290810 0.966184 6.492273 4.429452 5.203434 6.325505 1.963731 2.696443 3.203444 2.528080 3.168866 3.814928 4.449966 4.940855 5.192089 3.104232 5.239033 6.234253 7.565675 7.800078 8.663081 9.080831 9.836613 10.004940 3.410988 3.497339 2.460517 3.577659 2.711171 4.113753 5.120696 0.000000 6.054471 5.952026 6.082465 6.113171 5.820693 2.702356 4.766894 4.925321 4.385507 4.662673 3.428247 5.339416 4.821289 3.881922 2.149537 3.390128 1.082451 2.152692 5.393397 4.430386 4.667624 2.754081 2.971895 3.585385 3.912283 4.403601 4.521608 5.818535 6.214542 4.712303 4.440708 5.901250 2.429426 4.265533 5.841667 0.000000 8.250667 4.386541 5.091986 3.450195 4.500721 5.013787 2.130134 3.235920 2.153370 3.613469 3.187845 2.826503 4.754306 3.277782 3.530982 3.710247 3.943667 4.013947 3.859547 1.078360 3.156252 5.331390 4.631815 6.712390 5.585611 7.406600 6.907935 2.570604 3.749183 5.480379 4.646339 5.369001 4.012915 4.298814 5.230486 4.641680 0.000000 8.099293 8.184931 8.226454 7.031077 6.531999 7.060476 3.136105 2.100068 2.153886 5.185461 5.254010 4.487623 5.086836 6.258536 4.635587 6.653937 5.154935 6.162981 7.318078 3.140566 1.078918 6.807614 5.884121 7.849145 6.170083 8.073181 7.296802 5.179321 4.724280 5.865338 4.175523 5.547359 4.072477 7.572098 7.125239 5.075156 4.169573 0.000000 4.881257 5.534268 6.626514 5.903591 6.811910 2.691996 4.888920 5.381753 3.636157 5.746541 4.484391 5.755246 6.506666 4.308116 3.845212 3.500900 2.934106 2.704439 5.472180 3.809319 4.685385 2.155756 1.082593 3.405299 2.149389 3.882055 3.385613 5.797952 6.760411 6.774841 6.170867 7.478019 4.436753 3.905709 7.151590 2.994385 3.569236 5.202540 0.000000 4.888889 7.138984 7.929264 8.358371 8.855727 2.575249 8.313854 8.721380 7.580664 8.045157 6.542005 8.780994 8.489599 6.154815 5.724057 4.886101 4.358027 3.817333 7.307403 7.612228 8.271149 2.144663 3.400155 1.082918 3.878535 2.156888 3.388429 8.928391 9.789437 8.179148 8.324005 9.576462 6.328583 4.921816 8.721414 4.000434 7.377014 8.646597 4.291763 0.000000 2.872476 7.954096 9.100673 8.281759 9.102297 4.578857 6.621753 6.739645 4.766210 7.910810 6.770926 7.761239 8.447887 6.762243 5.900992 5.940641 4.949616 4.974154 7.938402 5.497180 5.674747 3.388997 2.149490 3.878138 1.082416 3.408063 2.155156 7.899090 8.655855 8.744671 7.882751 9.395465 6.193973 6.272079 9.466520 4.526449 5.484522 5.762949 2.476757 4.960948 0.000000 2.873455 9.154796 10.102945 10.191995 10.734659 4.521241 9.453196 9.635076 8.196462 9.726889 8.294556 10.225120 10.073078 8.079622 7.282909 6.861570 5.921499 5.669964 9.312473 8.596260 8.884114 3.390130 3.881873 2.151740 3.408255 1.082404 2.154829 10.431463 11.199614 9.890845 9.679718 11.156674 7.680920 6.960842 10.718931 5.262090 8.484118 9.009595 4.964453 2.490528 4.301277 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2904831 0.0962718 0.0807238 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= 1.34D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.37D-07 NBFU= 688 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 -1769.81556952732 -1769.81556953 1 1.763752562627e+03 -9.497059824052e+03 3.294510764853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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. 13028 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 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= 5.98D-14 1.00D-09 XBig12= 3.35D+02 8.65D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 6.73D+01 1.27D+00. 126 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 5.92D-01 6.59D-02. 126 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 4.02D-03 4.23D-03. 126 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 1.22D-05 2.36D-04. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 2.37D-08 1.04D-05. 58 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 3.54D-11 3.24D-07. 3 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 4.89D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 814 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 354.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.027 18.594 339.490 -1.054 5.653 280.814 459.629 20.563 368.564 2.914 8.764 304.470 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT156429.800S Thu Aug 26 23:07:35 2021 -4.01550824e-01 -2.55573310e-01 1.48146111e+00 4.44026675e+02 1.85939915e+01 3.39490235e+02 -1.05351191e+00 5.65295250e+00 2.80813515e+02 -9.6096 -6.8508 -0.0015 -0.0004 0.0012 1.4437 6.1802 20.5189 24.6788 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 -1.1610 20.2325 24.4475 39.6579 50.3089 68.5891 85.3567 104.0679 126.5102 130.3547 142.1258 166.2481 190.5257 198.0328 231.0402 245.7378 281.6133 287.1307 305.5950 315.7575 335.9827 349.2439 355.8941 364.3062 373.7545 397.9742 411.1346 415.6467 426.9949 462.7029 472.6473 496.3533 515.6047 521.8728 561.3088 583.0117 598.2878 624.0284 639.5074 661.6855 666.0385 687.8261 688.2451 698.0237 722.7695 751.5465 762.0367 777.8892 820.8059 822.6284 846.6038 858.7517 884.6064 888.5003 908.3279 911.4655 912.5681 931.9007 939.7414 957.7853 968.4218 979.1039 990.9757 1023.8633 1026.7671 1040.6806 1056.1437 1081.2539 1090.2150 1101.1627 1108.4440 1127.0125 1130.2961 1132.3799 1164.5740 1193.9947 1205.3373 1216.3260 1238.5963 1249.0211 1253.4370 1273.7144 1287.6474 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0.000003524 -0.000006763 0.000008690 -0.000006425 0.000014760 0.000002970 -0.000006134 -0.000000833 0.000004022 0.000001631 0.000001250 -0.000010880 -0.000007019 0.000001778 0.000005847 0.000013755 -0.000008909 0.000005128 -0.000001474 0.000006608 -0.000001987 -0.000005771 -0.000005391 0.000006711 -0.000001127 0.000005737 -0.000002551 -0.000008327 -0.000000808 -0.000012975 0.000009220 0.000011360 -0.000005128 -0.000015197 0.000006137 0.000002122 -0.000002603 0.000002349 -0.000007926 0.000008004 -0.000004771 -0.000010176 0.000009790 0.000004032 -0.000001547 0.000005332 0.000000042 0.000004452 0.000012832 -0.000004235 -0.000000658 0.000002665 -0.000003615 -0.000004063 -0.000009410 -0.000019373 -0.000001556 0.000005519 0.000003162 0.000002301 -0.000009349 0.000001981 0.000002063 -0.000000158 0.000014102 -0.000006537 -0.000005432 0.000005345 -0.000002522 0.000002922 -0.000002999 0.000006131 -0.000003797 0.000008172 -0.000003134 0.000001278 0.000001834 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 26-Aug-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 CONF1 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 2669.0219362483 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 -0.0515766361 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.117815 0.000000 11.228945 2.157019 0.000000 10.765292 2.151867 2.186536 0.000000 11.435558 4.220733 2.704093 2.711011 0.000000 5.914502 4.731215 5.593959 5.800591 6.502417 0.000000 9.254026 5.496586 5.353695 4.002550 3.665587 6.062078 0.000000 9.245006 6.774775 6.496875 5.321839 4.541358 6.712455 1.362772 0.000000 7.479820 6.365083 6.806861 5.402854 5.653372 5.651139 2.194896 2.262114 0.000000 10.248104 4.505020 3.480572 3.115472 1.433175 5.746261 2.520447 3.288750 4.404769 0.000000 8.989924 3.722191 3.186326 3.052623 2.470367 4.209396 2.908431 3.764925 4.126447 1.541428 0.000000 10.341188 4.895671 4.332191 3.107743 2.341030 6.396630 1.453894 2.471370 3.603304 1.556594 2.537722 0.000000 10.603193 5.922503 4.672095 4.628297 2.399702 6.466550 3.174734 3.319782 4.941660 1.534520 2.562773 2.538688 0.000000 8.950564 2.385840 2.400017 2.406240 2.997585 3.660695 3.799676 4.876379 4.749230 2.634368 1.415803 3.380386 3.877962 0.000000 7.939861 4.766951 4.443365 4.369085 3.700773 3.679930 3.175444 3.617730 3.788702 2.515042 1.401879 3.355541 2.874336 2.397265 0.000000 7.913495 2.622636 3.333013 3.485488 4.377692 2.365005 4.668315 5.646970 5.037858 3.896307 2.442179 4.574128 4.971800 1.398318 2.751711 0.000000 6.760923 4.907247 5.024644 5.055352 4.894259 2.434395 4.178788 4.603600 4.147695 3.825493 2.455198 4.559605 4.241593 2.799547 1.388062 2.404312 0.000000 6.750381 4.001052 4.560921 4.684078 5.157378 1.387385 4.822884 5.529108 4.762406 4.359262 2.824053 5.054025 5.118590 2.420616 2.387282 1.386311 1.386682 0.000000 10.199253 1.360358 1.358458 1.353501 2.878481 4.815486 4.492627 5.730176 5.700354 3.185268 2.598437 3.719064 4.599186 1.516994 3.834700 2.457852 4.311230 3.758845 0.000000 8.236347 5.219877 5.597434 4.094853 4.508256 5.378967 1.344688 2.209481 1.326633 3.396613 3.195850 2.510920 4.249680 3.717654 3.288873 4.243659 3.878695 4.310009 4.492057 0.000000 8.193519 7.155081 7.217047 5.958042 5.593068 6.441583 2.095795 1.321450 1.362626 4.273241 4.341259 3.497865 4.405217 5.293652 3.907153 5.774861 4.537600 5.442471 6.283572 2.098746 0.000000 4.524791 5.898655 6.857357 6.804261 7.494748 1.391914 6.418179 6.883044 5.532322 6.557955 5.078924 7.028578 7.165744 4.742835 4.291651 3.544624 2.944491 2.395514 5.969442 5.581484 6.355407 0.000000 4.027198 6.168663 7.239475 6.761498 7.563431 2.435498 5.827185 6.217601 4.557011 6.499195 5.149753 6.669655 7.141736 4.955160 4.348862 3.957351 3.188614 2.920902 6.175882 4.821463 5.490316 1.393641 0.000000 4.026533 7.045007 7.952442 8.099230 8.684420 2.371600 7.718542 8.083098 6.767674 7.762315 6.278980 8.332314 8.241031 5.962774 5.398504 4.721552 4.011377 3.561949 7.175667 6.916684 7.512589 1.391112 2.424703 0.000000 2.731920 7.510087 8.618720 8.042401 8.814209 3.693798 6.720349 6.921272 5.108763 7.671372 6.401814 7.727915 8.204630 6.310632 5.492848 5.348742 4.369962 4.281095 7.532097 5.663278 5.991579 2.405529 1.392254 2.795731 0.000000 2.732203 8.245614 9.227912 9.198035 9.797629 3.653653 8.418959 8.642870 7.156580 8.772563 7.345749 9.206530 9.183988 7.132325 6.362328 5.938630 5.007813 4.745082 8.373545 7.532731 7.893186 2.406594 2.799476 1.392847 2.428105 0.000000 1.768014 8.431150 9.504097 9.155927 9.837485 4.146706 7.964121 8.108729 6.418494 8.714788 7.380151 8.922621 9.150401 7.261879 6.384109 6.179982 5.136290 5.013762 8.510704 6.975014 7.200484 2.756785 2.401722 2.399557 1.391537 1.390993 0.000000 10.556417 4.236709 3.932746 2.286569 2.477179 6.431409 2.057336 3.300476 3.922944 2.172674 2.851421 1.086792 3.459050 3.232456 3.893834 4.427819 4.936067 5.145547 3.193699 2.657841 4.132531 7.132666 6.768218 8.482191 7.872903 9.391579 9.106129 0.000000 11.239923 5.797203 5.011816 3.853908 2.649002 7.446425 2.075163 2.642066 4.239497 2.173280 3.472176 1.089193 2.653971 4.384258 4.222832 5.626490 5.502349 6.091813 4.587228 3.309081 3.855074 8.058436 7.672562 9.343140 8.676839 10.189596 9.874632 1.769898 0.000000 10.693284 6.040894 4.611437 5.052905 2.738960 6.320750 4.124183 4.272581 5.719958 2.169914 2.770083 3.492621 1.092713 3.979398 2.944412 4.953905 4.177036 5.037640 4.753601 5.060098 5.240930 7.102339 7.279902 8.060846 8.377033 9.070416 9.194864 4.303084 3.693192 0.000000 10.005046 6.523541 5.528066 5.270020 3.360548 6.436165 2.901244 2.643256 4.361402 2.201457 2.915474 2.783603 1.088716 4.325623 2.760779 5.247694 4.059878 5.142344 5.260730 3.941664 3.633052 6.935285 6.780432 7.981460 7.712998 8.794670 8.657560 3.825617 2.901207 1.775731 0.000000 11.616138 6.520155 5.106583 4.987753 2.526217 7.518634 3.608731 3.670874 5.563024 2.137082 3.479936 2.767959 1.091548 4.696069 3.944280 5.897806 5.321232 6.156365 5.164474 4.842286 4.904758 8.232652 8.163300 9.326363 9.209696 10.261283 10.191521 3.656097 2.446759 1.777343 1.762146 0.000000 8.169487 5.764126 5.246123 5.115647 3.995905 4.540997 3.115208 3.145497 3.752576 2.677705 2.150343 3.432861 2.475262 3.385075 1.079772 3.830985 2.112115 3.350618 4.734792 3.483124 3.500915 4.957529 4.902257 5.967684 5.876002 6.797412 6.739874 4.213599 4.096442 2.600677 2.016360 3.522443 0.000000 8.133185 2.220706 3.472060 3.710963 5.067304 2.542633 5.535219 6.594705 5.817490 4.790780 3.427830 5.388352 5.954960 2.163824 3.831746 1.080359 3.369901 2.122052 2.633001 5.002773 6.678429 3.766833 4.279511 4.842351 5.643946 6.082274 6.400460 5.068834 6.438254 5.919009 6.292359 6.831864 4.910712 0.000000 11.642127 4.403923 2.567453 3.290810 0.966184 6.492273 4.429452 5.203434 6.325505 1.963731 2.696443 3.203444 2.528080 3.168866 3.814928 4.449966 4.940855 5.192089 3.104232 5.239033 6.234253 7.565675 7.800078 8.663081 9.080831 9.836613 10.004940 3.410988 3.497339 2.460517 3.577659 2.711171 4.113753 5.120696 0.000000 6.054471 5.952026 6.082465 6.113171 5.820693 2.702356 4.766894 4.925321 4.385507 4.662673 3.428247 5.339416 4.821289 3.881922 2.149537 3.390128 1.082451 2.152692 5.393397 4.430386 4.667624 2.754081 2.971895 3.585385 3.912283 4.403601 4.521608 5.818535 6.214542 4.712303 4.440708 5.901250 2.429426 4.265533 5.841667 0.000000 8.250667 4.386541 5.091986 3.450195 4.500721 5.013787 2.130134 3.235920 2.153370 3.613469 3.187845 2.826503 4.754306 3.277782 3.530982 3.710247 3.943667 4.013947 3.859547 1.078360 3.156252 5.331390 4.631815 6.712390 5.585611 7.406600 6.907935 2.570604 3.749183 5.480379 4.646339 5.369001 4.012915 4.298814 5.230486 4.641680 0.000000 8.099293 8.184931 8.226454 7.031077 6.531999 7.060476 3.136105 2.100068 2.153886 5.185461 5.254010 4.487623 5.086836 6.258536 4.635587 6.653937 5.154935 6.162981 7.318078 3.140566 1.078918 6.807614 5.884121 7.849145 6.170083 8.073181 7.296802 5.179321 4.724280 5.865338 4.175523 5.547359 4.072477 7.572098 7.125239 5.075156 4.169573 0.000000 4.881257 5.534268 6.626514 5.903591 6.811910 2.691996 4.888920 5.381753 3.636157 5.746541 4.484391 5.755246 6.506666 4.308116 3.845212 3.500900 2.934106 2.704439 5.472180 3.809319 4.685385 2.155756 1.082593 3.405299 2.149389 3.882055 3.385613 5.797952 6.760411 6.774841 6.170867 7.478019 4.436753 3.905709 7.151590 2.994385 3.569236 5.202540 0.000000 4.888889 7.138984 7.929264 8.358371 8.855727 2.575249 8.313854 8.721380 7.580664 8.045157 6.542005 8.780994 8.489599 6.154815 5.724057 4.886101 4.358027 3.817333 7.307403 7.612228 8.271149 2.144663 3.400155 1.082918 3.878535 2.156888 3.388429 8.928391 9.789437 8.179148 8.324005 9.576462 6.328583 4.921816 8.721414 4.000434 7.377014 8.646597 4.291763 0.000000 2.872476 7.954096 9.100673 8.281759 9.102297 4.578857 6.621753 6.739645 4.766210 7.910810 6.770926 7.761239 8.447887 6.762243 5.900992 5.940641 4.949616 4.974154 7.938402 5.497180 5.674747 3.388997 2.149490 3.878138 1.082416 3.408063 2.155156 7.899090 8.655855 8.744671 7.882751 9.395465 6.193973 6.272079 9.466520 4.526449 5.484522 5.762949 2.476757 4.960948 0.000000 2.873455 9.154796 10.102945 10.191995 10.734659 4.521241 9.453196 9.635076 8.196462 9.726889 8.294556 10.225120 10.073078 8.079622 7.282909 6.861570 5.921499 5.669964 9.312473 8.596260 8.884114 3.390130 3.881873 2.151740 3.408255 1.082404 2.154829 10.431463 11.199614 9.890845 9.679718 11.156674 7.680920 6.960842 10.718931 5.262090 8.484118 9.009595 4.964453 2.490528 4.301277 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2904831 0.0962718 0.0807238 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= 1.34D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.37D-07 NBFU= 688 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 -1769.81556952727 -1769.81556953 1 1.763752563060e+03 -9.497059824408e+03 3.294510764777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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. PT1656.700S Thu Aug 26 23:08:52 2021 GINC-CIBELES2-300 PAULAPLA 26-Aug-2021 0 Wavefunction mefentrifluconazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8155695 RMSD=3.067e-09 Dipole=0.4067453,-0.1510575,-1.4943313 Quadrupole=-10.1700364,-1.4217782,11.5918146,7.2873814,-0.2138901,0.3697907 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.9049500257 0.2440164881 0.3920293652 0 2.6803807261 -2.8150634173 1.4567614998 0 4.0142878011 -2.3155339639 -0.1630824226 0 3.7359353812 -0.9407556842 1.5142496346 0 4.4686882153 0.2738742954 -0.7960162924 0 -1.5655453432 -2.1325527309 -0.5157202211 0 2.0422337686 2.5892587473 0.6831187163 0 1.6500836571 3.732056079 0.0527371904 0 -0.0049365415 2.9553954141 1.3849780423 0 3.2369333002 1.0028868318 -0.8689027607 0 2.0060584325 0.0788168809 -0.7849901063 0 3.2992223779 1.9218138431 0.3859584787 0 3.2634005591 1.8451811482 -2.1513193574 0 1.927128556 -1.1351253203 -0.0606877913 0 0.8255857386 0.5219858277 -1.3976494218 0 0.7204530062 -1.837733337 0.013940944 0 -0.3774324492 -0.1661556459 -1.3206722594 0 -0.4219093168 -1.3519938912 -0.603248141 0 3.0874795056 -1.7800740274 0.6734085224 0 1.0390308839 2.1400439795 1.457699456 0 0.4226946964 3.9081042932 0.509633713 0 -2.7941479478 -1.5113215805 -0.3106997558 0 -2.9385747498 -0.4327375355 0.5599513694 0 -3.8940319882 -2.0621597643 -0.96033531 0 -4.2031270923 0.1092535988 0.7733131 0 -5.1616952365 -1.5278898635 -0.7421412057 0 -5.2996314569 -0.4450739548 0.1200339409 0 3.5604946764 1.3243259004 1.2553614349 0 4.066710357 2.6800602435 0.2364060004 0 3.1811053228 1.1996904204 -3.0291527918 0 2.4725996103 2.5926646559 -2.1860254431 0 4.2204819873 2.3689134308 -2.1856125388 0 0.8282279985 1.4498738659 -1.9498483467 0 0.6487240475 -2.7662974887 0.5614804115 0 4.5547546492 -0.2568012815 -1.5988155268 0 -1.2635188221 0.2227009145 -1.8057930175 0 1.1163358722 1.2404093783 2.0472263846 0 -0.1787807789 4.7522421329 0.2100966129 0 -2.0774053634 -0.0152568279 1.0660196345 0 -3.755941694 -2.9014921292 -1.6305317816 0 -4.3273104099 0.9478880406 1.4462873272 0 -6.0239668764 -1.9479755723 -1.2437523263 Gaussian 16 26-Aug-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 CONF1 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 2669.0219362483 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 -0.0515766361 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.117815 0.000000 11.228945 2.157019 0.000000 10.765292 2.151867 2.186536 0.000000 11.435558 4.220733 2.704093 2.711011 0.000000 5.914502 4.731215 5.593959 5.800591 6.502417 0.000000 9.254026 5.496586 5.353695 4.002550 3.665587 6.062078 0.000000 9.245006 6.774775 6.496875 5.321839 4.541358 6.712455 1.362772 0.000000 7.479820 6.365083 6.806861 5.402854 5.653372 5.651139 2.194896 2.262114 0.000000 10.248104 4.505020 3.480572 3.115472 1.433175 5.746261 2.520447 3.288750 4.404769 0.000000 8.989924 3.722191 3.186326 3.052623 2.470367 4.209396 2.908431 3.764925 4.126447 1.541428 0.000000 10.341188 4.895671 4.332191 3.107743 2.341030 6.396630 1.453894 2.471370 3.603304 1.556594 2.537722 0.000000 10.603193 5.922503 4.672095 4.628297 2.399702 6.466550 3.174734 3.319782 4.941660 1.534520 2.562773 2.538688 0.000000 8.950564 2.385840 2.400017 2.406240 2.997585 3.660695 3.799676 4.876379 4.749230 2.634368 1.415803 3.380386 3.877962 0.000000 7.939861 4.766951 4.443365 4.369085 3.700773 3.679930 3.175444 3.617730 3.788702 2.515042 1.401879 3.355541 2.874336 2.397265 0.000000 7.913495 2.622636 3.333013 3.485488 4.377692 2.365005 4.668315 5.646970 5.037858 3.896307 2.442179 4.574128 4.971800 1.398318 2.751711 0.000000 6.760923 4.907247 5.024644 5.055352 4.894259 2.434395 4.178788 4.603600 4.147695 3.825493 2.455198 4.559605 4.241593 2.799547 1.388062 2.404312 0.000000 6.750381 4.001052 4.560921 4.684078 5.157378 1.387385 4.822884 5.529108 4.762406 4.359262 2.824053 5.054025 5.118590 2.420616 2.387282 1.386311 1.386682 0.000000 10.199253 1.360358 1.358458 1.353501 2.878481 4.815486 4.492627 5.730176 5.700354 3.185268 2.598437 3.719064 4.599186 1.516994 3.834700 2.457852 4.311230 3.758845 0.000000 8.236347 5.219877 5.597434 4.094853 4.508256 5.378967 1.344688 2.209481 1.326633 3.396613 3.195850 2.510920 4.249680 3.717654 3.288873 4.243659 3.878695 4.310009 4.492057 0.000000 8.193519 7.155081 7.217047 5.958042 5.593068 6.441583 2.095795 1.321450 1.362626 4.273241 4.341259 3.497865 4.405217 5.293652 3.907153 5.774861 4.537600 5.442471 6.283572 2.098746 0.000000 4.524791 5.898655 6.857357 6.804261 7.494748 1.391914 6.418179 6.883044 5.532322 6.557955 5.078924 7.028578 7.165744 4.742835 4.291651 3.544624 2.944491 2.395514 5.969442 5.581484 6.355407 0.000000 4.027198 6.168663 7.239475 6.761498 7.563431 2.435498 5.827185 6.217601 4.557011 6.499195 5.149753 6.669655 7.141736 4.955160 4.348862 3.957351 3.188614 2.920902 6.175882 4.821463 5.490316 1.393641 0.000000 4.026533 7.045007 7.952442 8.099230 8.684420 2.371600 7.718542 8.083098 6.767674 7.762315 6.278980 8.332314 8.241031 5.962774 5.398504 4.721552 4.011377 3.561949 7.175667 6.916684 7.512589 1.391112 2.424703 0.000000 2.731920 7.510087 8.618720 8.042401 8.814209 3.693798 6.720349 6.921272 5.108763 7.671372 6.401814 7.727915 8.204630 6.310632 5.492848 5.348742 4.369962 4.281095 7.532097 5.663278 5.991579 2.405529 1.392254 2.795731 0.000000 2.732203 8.245614 9.227912 9.198035 9.797629 3.653653 8.418959 8.642870 7.156580 8.772563 7.345749 9.206530 9.183988 7.132325 6.362328 5.938630 5.007813 4.745082 8.373545 7.532731 7.893186 2.406594 2.799476 1.392847 2.428105 0.000000 1.768014 8.431150 9.504097 9.155927 9.837485 4.146706 7.964121 8.108729 6.418494 8.714788 7.380151 8.922621 9.150401 7.261879 6.384109 6.179982 5.136290 5.013762 8.510704 6.975014 7.200484 2.756785 2.401722 2.399557 1.391537 1.390993 0.000000 10.556417 4.236709 3.932746 2.286569 2.477179 6.431409 2.057336 3.300476 3.922944 2.172674 2.851421 1.086792 3.459050 3.232456 3.893834 4.427819 4.936067 5.145547 3.193699 2.657841 4.132531 7.132666 6.768218 8.482191 7.872903 9.391579 9.106129 0.000000 11.239923 5.797203 5.011816 3.853908 2.649002 7.446425 2.075163 2.642066 4.239497 2.173280 3.472176 1.089193 2.653971 4.384258 4.222832 5.626490 5.502349 6.091813 4.587228 3.309081 3.855074 8.058436 7.672562 9.343140 8.676839 10.189596 9.874632 1.769898 0.000000 10.693284 6.040894 4.611437 5.052905 2.738960 6.320750 4.124183 4.272581 5.719958 2.169914 2.770083 3.492621 1.092713 3.979398 2.944412 4.953905 4.177036 5.037640 4.753601 5.060098 5.240930 7.102339 7.279902 8.060846 8.377033 9.070416 9.194864 4.303084 3.693192 0.000000 10.005046 6.523541 5.528066 5.270020 3.360548 6.436165 2.901244 2.643256 4.361402 2.201457 2.915474 2.783603 1.088716 4.325623 2.760779 5.247694 4.059878 5.142344 5.260730 3.941664 3.633052 6.935285 6.780432 7.981460 7.712998 8.794670 8.657560 3.825617 2.901207 1.775731 0.000000 11.616138 6.520155 5.106583 4.987753 2.526217 7.518634 3.608731 3.670874 5.563024 2.137082 3.479936 2.767959 1.091548 4.696069 3.944280 5.897806 5.321232 6.156365 5.164474 4.842286 4.904758 8.232652 8.163300 9.326363 9.209696 10.261283 10.191521 3.656097 2.446759 1.777343 1.762146 0.000000 8.169487 5.764126 5.246123 5.115647 3.995905 4.540997 3.115208 3.145497 3.752576 2.677705 2.150343 3.432861 2.475262 3.385075 1.079772 3.830985 2.112115 3.350618 4.734792 3.483124 3.500915 4.957529 4.902257 5.967684 5.876002 6.797412 6.739874 4.213599 4.096442 2.600677 2.016360 3.522443 0.000000 8.133185 2.220706 3.472060 3.710963 5.067304 2.542633 5.535219 6.594705 5.817490 4.790780 3.427830 5.388352 5.954960 2.163824 3.831746 1.080359 3.369901 2.122052 2.633001 5.002773 6.678429 3.766833 4.279511 4.842351 5.643946 6.082274 6.400460 5.068834 6.438254 5.919009 6.292359 6.831864 4.910712 0.000000 11.642127 4.403923 2.567453 3.290810 0.966184 6.492273 4.429452 5.203434 6.325505 1.963731 2.696443 3.203444 2.528080 3.168866 3.814928 4.449966 4.940855 5.192089 3.104232 5.239033 6.234253 7.565675 7.800078 8.663081 9.080831 9.836613 10.004940 3.410988 3.497339 2.460517 3.577659 2.711171 4.113753 5.120696 0.000000 6.054471 5.952026 6.082465 6.113171 5.820693 2.702356 4.766894 4.925321 4.385507 4.662673 3.428247 5.339416 4.821289 3.881922 2.149537 3.390128 1.082451 2.152692 5.393397 4.430386 4.667624 2.754081 2.971895 3.585385 3.912283 4.403601 4.521608 5.818535 6.214542 4.712303 4.440708 5.901250 2.429426 4.265533 5.841667 0.000000 8.250667 4.386541 5.091986 3.450195 4.500721 5.013787 2.130134 3.235920 2.153370 3.613469 3.187845 2.826503 4.754306 3.277782 3.530982 3.710247 3.943667 4.013947 3.859547 1.078360 3.156252 5.331390 4.631815 6.712390 5.585611 7.406600 6.907935 2.570604 3.749183 5.480379 4.646339 5.369001 4.012915 4.298814 5.230486 4.641680 0.000000 8.099293 8.184931 8.226454 7.031077 6.531999 7.060476 3.136105 2.100068 2.153886 5.185461 5.254010 4.487623 5.086836 6.258536 4.635587 6.653937 5.154935 6.162981 7.318078 3.140566 1.078918 6.807614 5.884121 7.849145 6.170083 8.073181 7.296802 5.179321 4.724280 5.865338 4.175523 5.547359 4.072477 7.572098 7.125239 5.075156 4.169573 0.000000 4.881257 5.534268 6.626514 5.903591 6.811910 2.691996 4.888920 5.381753 3.636157 5.746541 4.484391 5.755246 6.506666 4.308116 3.845212 3.500900 2.934106 2.704439 5.472180 3.809319 4.685385 2.155756 1.082593 3.405299 2.149389 3.882055 3.385613 5.797952 6.760411 6.774841 6.170867 7.478019 4.436753 3.905709 7.151590 2.994385 3.569236 5.202540 0.000000 4.888889 7.138984 7.929264 8.358371 8.855727 2.575249 8.313854 8.721380 7.580664 8.045157 6.542005 8.780994 8.489599 6.154815 5.724057 4.886101 4.358027 3.817333 7.307403 7.612228 8.271149 2.144663 3.400155 1.082918 3.878535 2.156888 3.388429 8.928391 9.789437 8.179148 8.324005 9.576462 6.328583 4.921816 8.721414 4.000434 7.377014 8.646597 4.291763 0.000000 2.872476 7.954096 9.100673 8.281759 9.102297 4.578857 6.621753 6.739645 4.766210 7.910810 6.770926 7.761239 8.447887 6.762243 5.900992 5.940641 4.949616 4.974154 7.938402 5.497180 5.674747 3.388997 2.149490 3.878138 1.082416 3.408063 2.155156 7.899090 8.655855 8.744671 7.882751 9.395465 6.193973 6.272079 9.466520 4.526449 5.484522 5.762949 2.476757 4.960948 0.000000 2.873455 9.154796 10.102945 10.191995 10.734659 4.521241 9.453196 9.635076 8.196462 9.726889 8.294556 10.225120 10.073078 8.079622 7.282909 6.861570 5.921499 5.669964 9.312473 8.596260 8.884114 3.390130 3.881873 2.151740 3.408255 1.082404 2.154829 10.431463 11.199614 9.890845 9.679718 11.156674 7.680920 6.960842 10.718931 5.262090 8.484118 9.009595 4.964453 2.490528 4.301277 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2904831 0.0962718 0.0807238 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= 1.34D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.37D-07 NBFU= 688 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 -1769.81556952726 -1769.81556953 1 1.763752563060e+03 -9.497059824407e+03 3.294510764777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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 4.4428 279.07 0.0257 0.000 102 103 0.68478 -1769.65229928 2 Singlet-A 4.8073 257.91 0.2500 0.000 102 103 -0.10925 102 104 0.66015 102 105 -0.10689 3 Singlet-A 4.9541 250.26 0.0487 0.000 98 103 0.10818 98 104 -0.14677 100 106 0.13933 101 103 0.27387 102 105 0.56037 102 106 -0.16007 4 Singlet-A 5.1479 240.84 0.1349 0.000 98 104 -0.10004 101 103 0.55337 102 104 -0.11732 102 105 -0.34295 102 106 -0.15893 5 Singlet-A 5.4071 229.30 0.0221 0.000 98 104 -0.10109 100 103 0.13823 101 103 0.14021 101 104 0.23605 101 105 0.12787 102 106 0.59017 6 Singlet-A 5.5279 224.29 0.0488 0.000 98 103 -0.14997 99 103 -0.45437 100 103 0.48059 7 Singlet-A 5.5491 223.43 0.0045 0.000 101 104 -0.17143 101 107 0.12035 102 107 0.66072 8 Singlet-A 5.5802 222.19 0.1196 0.000 99 103 0.41949 100 103 0.26850 100 104 -0.13715 101 104 -0.27360 101 105 0.28278 102 104 -0.10387 102 107 -0.15909 9 Singlet-A 5.6426 219.73 0.0325 0.000 98 103 0.11217 99 103 0.27763 100 103 0.34043 100 105 0.14698 101 103 -0.11086 101 104 0.37172 101 105 -0.25015 102 106 -0.13118 10 Singlet-A 5.6779 218.36 0.0026 0.000 101 105 -0.10488 101 108 -0.10651 101 109 -0.10786 102 108 0.55747 102 109 0.30994 102 110 -0.13976 PT62474.100S Thu Aug 26 23:54:18 2021 GINC-CIBELES2-300 PAULAPLA 26-Aug-2021 0 Electronic spectrum mefentrifluconazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8155695 RMSD=3.198e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.9049500257 0.2440164881 0.3920293652 0 2.6803807261 -2.8150634173 1.4567614998 0 4.0142878011 -2.3155339639 -0.1630824226 0 3.7359353812 -0.9407556842 1.5142496346 0 4.4686882153 0.2738742954 -0.7960162924 0 -1.5655453432 -2.1325527309 -0.5157202211 0 2.0422337686 2.5892587473 0.6831187163 0 1.6500836571 3.732056079 0.0527371904 0 -0.0049365415 2.9553954141 1.3849780423 0 3.2369333002 1.0028868318 -0.8689027607 0 2.0060584325 0.0788168809 -0.7849901063 0 3.2992223779 1.9218138431 0.3859584787 0 3.2634005591 1.8451811482 -2.1513193574 0 1.927128556 -1.1351253203 -0.0606877913 0 0.8255857386 0.5219858277 -1.3976494218 0 0.7204530062 -1.837733337 0.013940944 0 -0.3774324492 -0.1661556459 -1.3206722594 0 -0.4219093168 -1.3519938912 -0.603248141 0 3.0874795056 -1.7800740274 0.6734085224 0 1.0390308839 2.1400439795 1.457699456 0 0.4226946964 3.9081042932 0.509633713 0 -2.7941479478 -1.5113215805 -0.3106997558 0 -2.9385747498 -0.4327375355 0.5599513694 0 -3.8940319882 -2.0621597643 -0.96033531 0 -4.2031270923 0.1092535988 0.7733131 0 -5.1616952365 -1.5278898635 -0.7421412057 0 -5.2996314569 -0.4450739548 0.1200339409 0 3.5604946764 1.3243259004 1.2553614349 0 4.066710357 2.6800602435 0.2364060004 0 3.1811053228 1.1996904204 -3.0291527918 0 2.4725996103 2.5926646559 -2.1860254431 0 4.2204819873 2.3689134308 -2.1856125388 0 0.8282279985 1.4498738659 -1.9498483467 0 0.6487240475 -2.7662974887 0.5614804115 0 4.5547546492 -0.2568012815 -1.5988155268 0 -1.2635188221 0.2227009145 -1.8057930175 0 1.1163358722 1.2404093783 2.0472263846 0 -0.1787807789 4.7522421329 0.2100966129 0 -2.0774053634 -0.0152568279 1.0660196345 0 -3.755941694 -2.9014921292 -1.6305317816 0 -4.3273104099 0.9478880406 1.4462873272 0 -6.0239668764 -1.9479755723 -1.2437523263 Gaussian 16 26-Aug-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 CONF1 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 2669.0219362483 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 -0.0515766361 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.117815 0.000000 11.228945 2.157019 0.000000 10.765292 2.151867 2.186536 0.000000 11.435558 4.220733 2.704093 2.711011 0.000000 5.914502 4.731215 5.593959 5.800591 6.502417 0.000000 9.254026 5.496586 5.353695 4.002550 3.665587 6.062078 0.000000 9.245006 6.774775 6.496875 5.321839 4.541358 6.712455 1.362772 0.000000 7.479820 6.365083 6.806861 5.402854 5.653372 5.651139 2.194896 2.262114 0.000000 10.248104 4.505020 3.480572 3.115472 1.433175 5.746261 2.520447 3.288750 4.404769 0.000000 8.989924 3.722191 3.186326 3.052623 2.470367 4.209396 2.908431 3.764925 4.126447 1.541428 0.000000 10.341188 4.895671 4.332191 3.107743 2.341030 6.396630 1.453894 2.471370 3.603304 1.556594 2.537722 0.000000 10.603193 5.922503 4.672095 4.628297 2.399702 6.466550 3.174734 3.319782 4.941660 1.534520 2.562773 2.538688 0.000000 8.950564 2.385840 2.400017 2.406240 2.997585 3.660695 3.799676 4.876379 4.749230 2.634368 1.415803 3.380386 3.877962 0.000000 7.939861 4.766951 4.443365 4.369085 3.700773 3.679930 3.175444 3.617730 3.788702 2.515042 1.401879 3.355541 2.874336 2.397265 0.000000 7.913495 2.622636 3.333013 3.485488 4.377692 2.365005 4.668315 5.646970 5.037858 3.896307 2.442179 4.574128 4.971800 1.398318 2.751711 0.000000 6.760923 4.907247 5.024644 5.055352 4.894259 2.434395 4.178788 4.603600 4.147695 3.825493 2.455198 4.559605 4.241593 2.799547 1.388062 2.404312 0.000000 6.750381 4.001052 4.560921 4.684078 5.157378 1.387385 4.822884 5.529108 4.762406 4.359262 2.824053 5.054025 5.118590 2.420616 2.387282 1.386311 1.386682 0.000000 10.199253 1.360358 1.358458 1.353501 2.878481 4.815486 4.492627 5.730176 5.700354 3.185268 2.598437 3.719064 4.599186 1.516994 3.834700 2.457852 4.311230 3.758845 0.000000 8.236347 5.219877 5.597434 4.094853 4.508256 5.378967 1.344688 2.209481 1.326633 3.396613 3.195850 2.510920 4.249680 3.717654 3.288873 4.243659 3.878695 4.310009 4.492057 0.000000 8.193519 7.155081 7.217047 5.958042 5.593068 6.441583 2.095795 1.321450 1.362626 4.273241 4.341259 3.497865 4.405217 5.293652 3.907153 5.774861 4.537600 5.442471 6.283572 2.098746 0.000000 4.524791 5.898655 6.857357 6.804261 7.494748 1.391914 6.418179 6.883044 5.532322 6.557955 5.078924 7.028578 7.165744 4.742835 4.291651 3.544624 2.944491 2.395514 5.969442 5.581484 6.355407 0.000000 4.027198 6.168663 7.239475 6.761498 7.563431 2.435498 5.827185 6.217601 4.557011 6.499195 5.149753 6.669655 7.141736 4.955160 4.348862 3.957351 3.188614 2.920902 6.175882 4.821463 5.490316 1.393641 0.000000 4.026533 7.045007 7.952442 8.099230 8.684420 2.371600 7.718542 8.083098 6.767674 7.762315 6.278980 8.332314 8.241031 5.962774 5.398504 4.721552 4.011377 3.561949 7.175667 6.916684 7.512589 1.391112 2.424703 0.000000 2.731920 7.510087 8.618720 8.042401 8.814209 3.693798 6.720349 6.921272 5.108763 7.671372 6.401814 7.727915 8.204630 6.310632 5.492848 5.348742 4.369962 4.281095 7.532097 5.663278 5.991579 2.405529 1.392254 2.795731 0.000000 2.732203 8.245614 9.227912 9.198035 9.797629 3.653653 8.418959 8.642870 7.156580 8.772563 7.345749 9.206530 9.183988 7.132325 6.362328 5.938630 5.007813 4.745082 8.373545 7.532731 7.893186 2.406594 2.799476 1.392847 2.428105 0.000000 1.768014 8.431150 9.504097 9.155927 9.837485 4.146706 7.964121 8.108729 6.418494 8.714788 7.380151 8.922621 9.150401 7.261879 6.384109 6.179982 5.136290 5.013762 8.510704 6.975014 7.200484 2.756785 2.401722 2.399557 1.391537 1.390993 0.000000 10.556417 4.236709 3.932746 2.286569 2.477179 6.431409 2.057336 3.300476 3.922944 2.172674 2.851421 1.086792 3.459050 3.232456 3.893834 4.427819 4.936067 5.145547 3.193699 2.657841 4.132531 7.132666 6.768218 8.482191 7.872903 9.391579 9.106129 0.000000 11.239923 5.797203 5.011816 3.853908 2.649002 7.446425 2.075163 2.642066 4.239497 2.173280 3.472176 1.089193 2.653971 4.384258 4.222832 5.626490 5.502349 6.091813 4.587228 3.309081 3.855074 8.058436 7.672562 9.343140 8.676839 10.189596 9.874632 1.769898 0.000000 10.693284 6.040894 4.611437 5.052905 2.738960 6.320750 4.124183 4.272581 5.719958 2.169914 2.770083 3.492621 1.092713 3.979398 2.944412 4.953905 4.177036 5.037640 4.753601 5.060098 5.240930 7.102339 7.279902 8.060846 8.377033 9.070416 9.194864 4.303084 3.693192 0.000000 10.005046 6.523541 5.528066 5.270020 3.360548 6.436165 2.901244 2.643256 4.361402 2.201457 2.915474 2.783603 1.088716 4.325623 2.760779 5.247694 4.059878 5.142344 5.260730 3.941664 3.633052 6.935285 6.780432 7.981460 7.712998 8.794670 8.657560 3.825617 2.901207 1.775731 0.000000 11.616138 6.520155 5.106583 4.987753 2.526217 7.518634 3.608731 3.670874 5.563024 2.137082 3.479936 2.767959 1.091548 4.696069 3.944280 5.897806 5.321232 6.156365 5.164474 4.842286 4.904758 8.232652 8.163300 9.326363 9.209696 10.261283 10.191521 3.656097 2.446759 1.777343 1.762146 0.000000 8.169487 5.764126 5.246123 5.115647 3.995905 4.540997 3.115208 3.145497 3.752576 2.677705 2.150343 3.432861 2.475262 3.385075 1.079772 3.830985 2.112115 3.350618 4.734792 3.483124 3.500915 4.957529 4.902257 5.967684 5.876002 6.797412 6.739874 4.213599 4.096442 2.600677 2.016360 3.522443 0.000000 8.133185 2.220706 3.472060 3.710963 5.067304 2.542633 5.535219 6.594705 5.817490 4.790780 3.427830 5.388352 5.954960 2.163824 3.831746 1.080359 3.369901 2.122052 2.633001 5.002773 6.678429 3.766833 4.279511 4.842351 5.643946 6.082274 6.400460 5.068834 6.438254 5.919009 6.292359 6.831864 4.910712 0.000000 11.642127 4.403923 2.567453 3.290810 0.966184 6.492273 4.429452 5.203434 6.325505 1.963731 2.696443 3.203444 2.528080 3.168866 3.814928 4.449966 4.940855 5.192089 3.104232 5.239033 6.234253 7.565675 7.800078 8.663081 9.080831 9.836613 10.004940 3.410988 3.497339 2.460517 3.577659 2.711171 4.113753 5.120696 0.000000 6.054471 5.952026 6.082465 6.113171 5.820693 2.702356 4.766894 4.925321 4.385507 4.662673 3.428247 5.339416 4.821289 3.881922 2.149537 3.390128 1.082451 2.152692 5.393397 4.430386 4.667624 2.754081 2.971895 3.585385 3.912283 4.403601 4.521608 5.818535 6.214542 4.712303 4.440708 5.901250 2.429426 4.265533 5.841667 0.000000 8.250667 4.386541 5.091986 3.450195 4.500721 5.013787 2.130134 3.235920 2.153370 3.613469 3.187845 2.826503 4.754306 3.277782 3.530982 3.710247 3.943667 4.013947 3.859547 1.078360 3.156252 5.331390 4.631815 6.712390 5.585611 7.406600 6.907935 2.570604 3.749183 5.480379 4.646339 5.369001 4.012915 4.298814 5.230486 4.641680 0.000000 8.099293 8.184931 8.226454 7.031077 6.531999 7.060476 3.136105 2.100068 2.153886 5.185461 5.254010 4.487623 5.086836 6.258536 4.635587 6.653937 5.154935 6.162981 7.318078 3.140566 1.078918 6.807614 5.884121 7.849145 6.170083 8.073181 7.296802 5.179321 4.724280 5.865338 4.175523 5.547359 4.072477 7.572098 7.125239 5.075156 4.169573 0.000000 4.881257 5.534268 6.626514 5.903591 6.811910 2.691996 4.888920 5.381753 3.636157 5.746541 4.484391 5.755246 6.506666 4.308116 3.845212 3.500900 2.934106 2.704439 5.472180 3.809319 4.685385 2.155756 1.082593 3.405299 2.149389 3.882055 3.385613 5.797952 6.760411 6.774841 6.170867 7.478019 4.436753 3.905709 7.151590 2.994385 3.569236 5.202540 0.000000 4.888889 7.138984 7.929264 8.358371 8.855727 2.575249 8.313854 8.721380 7.580664 8.045157 6.542005 8.780994 8.489599 6.154815 5.724057 4.886101 4.358027 3.817333 7.307403 7.612228 8.271149 2.144663 3.400155 1.082918 3.878535 2.156888 3.388429 8.928391 9.789437 8.179148 8.324005 9.576462 6.328583 4.921816 8.721414 4.000434 7.377014 8.646597 4.291763 0.000000 2.872476 7.954096 9.100673 8.281759 9.102297 4.578857 6.621753 6.739645 4.766210 7.910810 6.770926 7.761239 8.447887 6.762243 5.900992 5.940641 4.949616 4.974154 7.938402 5.497180 5.674747 3.388997 2.149490 3.878138 1.082416 3.408063 2.155156 7.899090 8.655855 8.744671 7.882751 9.395465 6.193973 6.272079 9.466520 4.526449 5.484522 5.762949 2.476757 4.960948 0.000000 2.873455 9.154796 10.102945 10.191995 10.734659 4.521241 9.453196 9.635076 8.196462 9.726889 8.294556 10.225120 10.073078 8.079622 7.282909 6.861570 5.921499 5.669964 9.312473 8.596260 8.884114 3.390130 3.881873 2.151740 3.408255 1.082404 2.154829 10.431463 11.199614 9.890845 9.679718 11.156674 7.680920 6.960842 10.718931 5.262090 8.484118 9.009595 4.964453 2.490528 4.301277 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2904831 0.0962718 0.0807238 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= 1.14D-06 NBF= 1196 NBsUse= 1189 1.00D-06 EigRej= 9.39D-07 NBFU= 1189 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= 1319 1319 1319 1319 1319 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82014916838 -1769.90725774782 -0.087108579444 -1769.90720507496 0.000052672865 -1769.90790490694 -0.000699831979 -1769.90795171223 -0.000046805296 -1769.90795622824 -0.000004516005 -1769.90795722287 -0.000000994633 -1769.90795725907 -0.000000036202 -1769.90795726683 -0.000000007759 -1769.90795726734 -0.000000000507 -1769.90795726741 -0.000000000073 -1769.90795726748 -0.000000000067 -1769.90795727 12 1.763290913794e+03 -9.497271442840e+03 3.295091644735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242999777 LenY= 4241154255 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. PT59835.900S Fri Aug 27 00:37:45 2021 GINC-CIBELES2-300 PAULAPLA 27-Aug-2021 0 Single Point mefentrifluconazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.9079573 RMSD=3.831e-09 Dipole=0.4818382,-0.2127091,-1.4540472 Quadrupole=-10.1128584,-1.297952,11.4108104,7.2290254,-0.0686586,0.4299256 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.9049500257 0.2440164881 0.3920293652 0 2.6803807261 -2.8150634173 1.4567614998 0 4.0142878011 -2.3155339639 -0.1630824226 0 3.7359353812 -0.9407556842 1.5142496346 0 4.4686882153 0.2738742954 -0.7960162924 0 -1.5655453432 -2.1325527309 -0.5157202211 0 2.0422337686 2.5892587473 0.6831187163 0 1.6500836571 3.732056079 0.0527371904 0 -0.0049365415 2.9553954141 1.3849780423 0 3.2369333002 1.0028868318 -0.8689027607 0 2.0060584325 0.0788168809 -0.7849901063 0 3.2992223779 1.9218138431 0.3859584787 0 3.2634005591 1.8451811482 -2.1513193574 0 1.927128556 -1.1351253203 -0.0606877913 0 0.8255857386 0.5219858277 -1.3976494218 0 0.7204530062 -1.837733337 0.013940944 0 -0.3774324492 -0.1661556459 -1.3206722594 0 -0.4219093168 -1.3519938912 -0.603248141 0 3.0874795056 -1.7800740274 0.6734085224 0 1.0390308839 2.1400439795 1.457699456 0 0.4226946964 3.9081042932 0.509633713 0 -2.7941479478 -1.5113215805 -0.3106997558 0 -2.9385747498 -0.4327375355 0.5599513694 0 -3.8940319882 -2.0621597643 -0.96033531 0 -4.2031270923 0.1092535988 0.7733131 0 -5.1616952365 -1.5278898635 -0.7421412057 0 -5.2996314569 -0.4450739548 0.1200339409 0 3.5604946764 1.3243259004 1.2553614349 0 4.066710357 2.6800602435 0.2364060004 0 3.1811053228 1.1996904204 -3.0291527918 0 2.4725996103 2.5926646559 -2.1860254431 0 4.2204819873 2.3689134308 -2.1856125388 0 0.8282279985 1.4498738659 -1.9498483467 0 0.6487240475 -2.7662974887 0.5614804115 0 4.5547546492 -0.2568012815 -1.5988155268 0 -1.2635188221 0.2227009145 -1.8057930175 0 1.1163358722 1.2404093783 2.0472263846 0 -0.1787807789 4.7522421329 0.2100966129 0 -2.0774053634 -0.0152568279 1.0660196345 0 -3.755941694 -2.9014921292 -1.6305317816 0 -4.3273104099 0.9478880406 1.4462873272 0 -6.0239668764 -1.9479755723 -1.2437523263