Gaussian 16 GINC-CIBELES2-301 PAULAPLA Optimization mefentrifluconazole CONF75 gas 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 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-2615047/Gau-29655.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615047/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF75/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF75 gas 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 1.7265 1.3357 1.3435 1.3357 1.4089 0.9691 1.358 1.3659 1.3374 1.4445 1.3373 1.3133 1.3104 1.3445 1.5431 1.5478 1.5322 1.4091 1.3975 1.0854 1.0918 1.0888 1.0845 1.0908 1.3944 1.5106 1.3799 1.0777 1.3839 1.0799 1.3814 1.082 1.0791 1.0785 1.3856 1.3888 1.3858 1.0818 1.3845 1.0825 1.3852 1.0811 1.387 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 107.9758 120.4827 120.9276 109.2666 129.7574 103.0187 102.7734 105.8141 108.5712 107.3173 106.7621 115.8712 112.1461 128.447 115.4277 116.063 112.3165 107.0926 108.965 111.8558 108.7671 107.7069 110.1176 115.011 108.8338 108.9295 107.1007 106.5093 120.6053 125.3526 113.9948 123.477 118.5988 117.9241 121.2481 119.8777 118.8737 119.4402 120.3877 120.1693 123.4588 117.3606 119.1479 105.3068 106.2775 112.1623 107.4431 113.0904 112.067 110.4057 123.0739 126.5197 114.5332 121.8819 123.5847 118.0116 121.5783 120.339 119.9344 119.749 120.3145 119.7515 120.4773 119.7706 119.6424 120.0984 120.2581 119.7727 120.057 120.1684 119.7637 119.6799 120.5561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -162.4024 -48.1115 73.309 -25.1091 156.9932 127.0392 -56.0188 177.9256 0.2197 -56.7685 -179.9454 63.8144 120.414 -2.7628 -119.0031 -0.4741 179.8048 -177.914 2.3649 0.0989 179.935 0.4956 -179.7952 -0.3732 179.7939 -163.7912 19.2205 80.6772 -96.3112 -45.0281 137.9836 69.0803 -170.4584 -51.6168 -177.2515 -56.7902 62.0514 -49.3289 71.1323 -170.026 70.1384 -166.3487 -46.9788 -47.7959 75.717 -164.9132 -170.713 -47.2001 72.1698 -178.4089 4.2481 -1.4368 -178.7797 177.8194 -2.2981 0.4448 -179.6727 1.4331 -178.2775 179.0611 -0.6494 -166.2982 -47.3819 74.2496 16.205 135.1212 -103.2473 0.601 179.9857 -179.2822 0.1025 -178.207 -0.3449 1.5064 179.3685 177.3381 -0.6537 -2.0479 179.9603 176.719 -2.7589 -0.2625 -179.7404 -177.1686 2.529 -0.2968 179.4008 0.6709 -179.71 -179.8541 -0.2351 0.4423 179.9323 -179.2574 0.2326 179.6813 -0.5266 0.0629 179.855 179.7608 -0.0315 0.2714 -179.5209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2604.6812152785 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= 1.01D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 4.61D-07 NBFU= 690 Berny optimization. local minimum Step number 27 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00252 0.00289 0.00514 0.00655 0.00870 0.01503 0.01546 0.01944 0.02168 0.02185 0.02215 0.02235 0.02249 0.02260 0.02268 0.02271 0.02276 0.02277 0.02278 0.02281 0.02285 0.02311 0.02345 0.02455 0.02585 0.02627 0.02681 0.04640 0.04897 0.05248 0.05269 0.05400 0.05526 0.05933 0.06840 0.08162 0.08780 0.09644 0.10877 0.11429 0.12930 0.14764 0.15500 0.15787 0.15985 0.15993 0.16000 0.16001 0.16001 0.16017 0.16036 0.16069 0.16137 0.17600 0.18988 0.19791 0.20099 0.21988 0.22499 0.23058 0.23451 0.23736 0.23859 0.24481 0.24741 0.24879 0.25000 0.25202 0.26110 0.26440 0.26619 0.27530 0.29396 0.29870 0.30911 0.31703 0.33601 0.34612 0.34726 0.34967 0.35175 0.35346 0.35696 0.35757 0.35779 0.35783 0.35852 0.35861 0.36116 0.36282 0.36354 0.36985 0.37709 0.41119 0.41897 0.43421 0.43566 0.43813 0.44219 0.46483 0.47312 0.47477 0.47619 0.48011 0.48082 0.48343 0.49176 0.49630 0.51806 0.52358 0.53275 0.54170 0.55181 0.56077 0.57328 0.58114 0.61033 0.66635 1.05469 -1.94721967e-10 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 3.32158 2.55280 2.57533 2.56008 2.70613 1.83633 2.59737 2.61963 2.56989 2.75253 2.54845 2.50437 2.49954 2.56571 2.92377 2.94047 2.90540 2.67444 2.65278 2.05130 2.06265 2.05966 2.05183 2.06220 2.64657 2.86609 2.61992 2.03954 2.62520 2.03979 2.62397 2.04673 2.03955 2.03930 2.62636 2.63277 2.63306 2.04618 2.62891 2.04678 2.62931 2.04507 2.63290 2.04515 1.87793 2.09106 2.10855 1.90518 2.26576 1.79385 1.79523 1.85579 1.87908 1.87108 1.87974 2.00784 1.96346 2.22325 2.02981 2.02941 1.95383 1.87028 1.89831 1.94886 1.88578 1.90597 1.90654 1.98702 1.89329 1.90440 1.88662 1.88345 2.10825 2.18365 1.98997 2.14930 2.05582 2.07803 2.10878 2.09033 2.08407 2.08496 2.11368 2.08455 2.15528 2.04166 2.08556 1.83788 1.85257 1.96387 1.86085 1.98040 1.95837 1.92880 2.14345 2.21093 2.00164 2.12506 2.15648 2.06293 2.10868 2.10991 2.08865 2.08180 2.11273 2.08767 2.08979 2.10572 2.08267 2.10425 2.09627 2.08330 2.10434 2.09551 2.08555 2.08352 2.11411 -2.82684 -0.81620 1.30028 -0.33977 2.84192 2.08545 -1.11745 3.06659 0.00864 -1.03299 3.10787 1.04949 2.00567 -0.13665 -2.19503 -0.01322 3.13191 -3.06126 0.08388 -0.00156 3.13603 0.01140 -3.13391 -0.00606 3.13961 -2.91452 0.26969 1.35847 -1.74050 -0.84641 2.33780 1.22055 -2.96561 -0.86931 -3.06790 -0.97087 1.12544 -0.83714 1.25989 -2.92699 1.19439 -2.95534 -0.85830 -0.86515 1.26831 -2.91784 -3.02639 -0.89293 1.20411 -3.11389 0.08614 -0.01491 -3.09806 3.11063 -0.03910 0.00680 3.14026 0.01666 -3.12437 3.10593 -0.03510 -2.89323 -0.80863 1.30201 0.30331 2.38792 -1.78463 0.00000 3.13806 -3.13336 0.00470 -3.10989 -0.00936 0.03114 3.13167 3.10425 0.00108 -0.03387 -3.13704 3.08265 -0.05515 0.00241 -3.13539 -3.08785 0.05517 -0.00922 3.13380 0.00554 -3.14002 -3.13991 -0.00228 0.00794 3.14129 -3.13510 -0.00174 3.13646 -0.00679 -0.00119 3.13875 3.13996 0.00001 0.00656 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 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-0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 3.32158 2.55281 2.57532 2.56008 2.70613 1.83633 2.59737 2.61962 2.56989 2.75253 2.54845 2.50437 2.49954 2.56571 2.92377 2.94047 2.90540 2.67444 2.65278 2.05130 2.06265 2.05966 2.05183 2.06220 2.64657 2.86610 2.61991 2.03954 2.62520 2.03979 2.62397 2.04673 2.03955 2.03930 2.62636 2.63277 2.63306 2.04618 2.62891 2.04678 2.62931 2.04507 2.63290 2.04515 1.87792 2.09107 2.10855 1.90518 2.26576 1.79385 1.79523 1.85579 1.87907 1.87108 1.87974 2.00784 1.96347 2.22325 2.02980 2.02941 1.95383 1.87028 1.89832 1.94887 1.88578 1.90596 1.90654 1.98702 1.89329 1.90440 1.88661 1.88345 2.10825 2.18365 1.98997 2.14930 2.05582 2.07804 2.10879 2.09033 2.08407 2.08496 2.11368 2.08454 2.15528 2.04166 2.08556 1.83788 1.85257 1.96387 1.86084 1.98040 1.95837 1.92880 2.14345 2.21093 2.00163 2.12506 2.15648 2.06292 2.10870 2.10991 2.08866 2.08180 2.11273 2.08768 2.08980 2.10571 2.08267 2.10424 2.09627 2.08330 2.10434 2.09551 2.08555 2.08352 2.11411 -2.82684 -0.81620 1.30028 -0.34000 2.84172 2.08581 -1.11711 3.06660 0.00865 -1.03301 3.10785 1.04948 2.00566 -0.13667 -2.19504 -0.01323 3.13191 -3.06126 0.08387 -0.00156 3.13603 0.01140 -3.13390 -0.00607 3.13961 -2.91452 0.26967 1.35848 -1.74051 -0.84641 2.33778 1.22055 -2.96559 -0.86930 -3.06789 -0.97086 1.12544 -0.83713 1.25991 -2.92698 1.19440 -2.95533 -0.85828 -0.86514 1.26832 -2.91782 -3.02639 -0.89293 1.20411 -3.11390 0.08614 -0.01491 -3.09805 3.11063 -0.03909 0.00679 3.14025 0.01667 -3.12436 3.10592 -0.03510 -2.89322 -0.80862 1.30202 0.30333 2.38794 -1.78461 0.00001 3.13806 -3.13336 0.00470 -3.10987 -0.00937 0.03116 3.13166 3.10422 0.00108 -0.03389 -3.13703 3.08264 -0.05516 0.00241 -3.13539 -3.08783 0.05519 -0.00922 3.13380 0.00554 -3.14002 -3.13991 -0.00229 0.00794 3.14129 -3.13509 -0.00175 3.13645 -0.00679 -0.00119 3.13875 3.13996 0.00001 0.00656 -3.13338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001061 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.735315e-10 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 1.7577 1.3509 1.3628 1.3547 1.432 0.9717 1.3745 1.3862 1.3599 1.4566 1.3486 1.3253 1.3227 1.3577 1.5472 1.556 1.5375 1.4153 1.4038 1.0855 1.0915 1.0899 1.0858 1.0913 1.4005 1.5167 1.3864 1.0793 1.3892 1.0794 1.3885 1.0831 1.0793 1.0792 1.3898 1.3932 1.3934 1.0828 1.3912 1.0831 1.3914 1.0822 1.3933 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 107.5973 119.8092 120.8111 109.1587 129.8183 102.7798 102.8592 106.3291 107.6631 107.2049 107.701 115.0407 112.4981 127.383 116.2993 116.2764 111.9462 107.1591 108.7654 111.6615 108.0472 109.204 109.2368 113.8478 108.4775 109.1139 108.0951 107.9138 120.794 125.1141 114.0166 123.1458 117.79 119.0626 120.8244 119.7671 119.4085 119.4593 121.1047 119.4357 123.4884 116.9784 119.4938 105.3029 106.1444 112.5212 106.6186 113.4685 112.2063 110.512 122.8106 126.6771 114.6853 121.7569 123.5574 118.1974 120.8186 120.889 119.6711 119.2782 121.0503 119.6149 119.7363 120.6488 119.328 120.5644 120.1072 119.3643 120.5699 120.0641 119.4932 119.3769 121.1299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -161.9658 -46.7647 74.5003 -19.4675 162.8303 119.4875 -64.0253 175.7029 0.4953 -59.1862 178.0679 60.1316 114.9163 -7.8296 -125.7658 -0.7576 179.4453 -175.3972 4.8057 -0.0897 179.6811 0.653 -179.5597 -0.3475 179.8864 -166.9897 15.452 77.8349 -99.7234 -48.4956 133.9461 69.9323 -169.9168 -49.8075 -175.7775 -55.6266 64.4827 -47.9646 72.1862 -167.7044 68.4333 -169.3284 -49.1767 -49.5697 72.6686 -167.1797 -173.3995 -51.1613 68.9904 -178.4128 4.9354 -0.854 -177.5059 178.2259 -2.2402 0.3896 179.9234 0.9546 -179.0129 177.9565 -2.011 -165.77 -46.3309 74.5999 17.3784 136.8175 -102.2516 0.0 179.7977 -179.5282 0.2695 -178.1837 -0.5363 1.7839 179.4313 177.8605 0.0621 -1.9406 -179.739 176.623 -3.1599 0.1384 -179.6445 -176.9205 3.1612 -0.5282 179.5535 0.3173 -179.9097 -179.9037 -0.1308 0.4547 179.9826 -179.6278 -0.0999 179.7057 -0.3888 -0.0683 179.8372 179.9063 0.0007 0.3759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0482257860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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0.000000 7.900213 1.350885 1.362805 1.354739 4.567349 4.879110 4.720120 5.799490 6.339708 3.228785 2.602412 3.660600 3.219927 1.516669 3.834955 2.447596 4.299829 3.754537 0.000000 12.479916 6.154231 4.004179 5.498439 4.229559 8.823368 1.348581 2.207223 1.322699 3.582657 4.851102 2.540868 3.572261 5.424389 5.861043 6.748631 7.097916 7.485210 5.139480 0.000000 14.059887 7.798904 5.710171 6.804360 4.086258 9.751701 2.098339 1.325253 1.357714 4.152124 5.642139 3.495115 4.163920 6.592272 6.347009 7.912447 7.700903 8.400227 6.616445 2.095774 0.000000 4.520560 4.699594 6.162357 5.845499 7.268347 1.386246 8.583465 9.413783 10.657467 6.622902 5.085788 7.138344 7.401242 4.251506 4.772539 2.858458 3.616244 2.388553 5.104270 9.432630 10.584238 0.000000 4.021471 5.285970 6.999535 6.326665 8.240285 2.382006 9.672641 10.497687 11.701903 7.592335 6.063982 8.251551 8.186578 5.141756 5.804286 3.761327 4.653275 3.434088 5.817024 10.485184 11.647094 1.389812 0.000000 4.019963 4.615307 6.041710 6.166297 7.649155 2.416941 8.524754 9.467471 10.547256 6.878155 5.417144 7.094580 7.738850 4.511924 5.243475 3.251396 4.229822 3.057874 5.199763 9.274659 10.589538 1.393202 2.420884 0.000000 2.726443 5.745038 7.655762 7.055748 9.428608 3.659133 10.614689 11.536241 12.578374 8.663632 7.162608 9.208255 9.194961 6.096354 7.034683 4.751255 5.931008 4.647631 6.531081 11.321127 12.637291 2.406289 1.393355 2.794830 0.000000 2.726427 5.125423 6.781947 6.904342 8.910609 3.680279 9.572435 10.600061 11.503586 8.038108 6.617373 8.179906 8.791297 5.568007 6.574631 4.352063 5.601287 4.372750 5.979280 10.201650 11.662088 2.406635 2.794238 1.391158 2.425179 0.000000 1.757704 5.659904 7.545100 7.308975 9.714832 4.147728 10.556502 11.569979 12.474455 8.848745 7.389454 9.163280 9.456586 6.266772 7.351629 4.982409 6.313328 5.011607 6.591089 11.178800 12.631534 2.762858 2.403436 2.403625 1.391370 1.393269 0.000000 9.961146 4.033591 2.188573 3.930863 3.362772 6.282919 2.057396 3.313473 3.916384 2.201477 2.720703 1.085502 2.938684 3.059032 3.780779 4.251577 4.795620 4.990541 3.078581 2.644192 4.142466 6.825379 7.927437 6.634949 8.757442 7.598884 8.598115 0.000000 10.628799 5.346397 3.799764 5.143544 2.556155 6.207284 2.082285 2.738868 4.203728 2.159853 2.742808 1.091508 3.483997 3.685389 3.179031 4.689572 4.299007 4.946951 4.327312 3.244706 3.897910 7.014672 8.224730 6.915178 9.214898 8.060608 9.129231 1.774589 0.000000 10.831489 4.701922 3.636914 2.859264 2.697861 6.409324 3.960292 4.291407 5.320328 2.157769 2.768171 3.503554 1.089925 3.316986 3.725549 4.496655 4.811314 5.133337 3.409907 4.649060 5.069690 7.220093 7.864226 7.742844 8.919044 8.805436 9.334923 3.869267 4.296590 0.000000 10.573734 3.929172 2.299289 2.387959 3.359709 6.830028 3.115601 3.907980 4.296780 2.211924 3.007602 2.806569 1.085781 3.198784 4.325810 4.560422 5.413271 5.510080 2.683148 3.418229 4.480648 7.413534 8.161210 7.636948 9.041612 8.563276 9.212775 2.772531 3.843348 1.772532 0.000000 12.000994 5.565378 3.874268 3.965193 2.532431 7.625155 2.664254 2.811334 3.649051 2.148997 3.508279 2.866223 1.091270 4.288520 4.488915 5.633647 5.786666 6.271714 4.245483 3.211301 3.370670 8.445038 9.252727 8.766209 10.278477 9.835395 10.532213 3.411399 3.755542 1.765688 1.760311 0.000000 10.053991 5.748044 5.085546 5.220014 2.126462 4.484695 4.553565 4.669400 6.648898 2.628657 2.132656 3.458606 3.914267 3.371058 1.079276 3.833567 2.130880 3.370361 4.721366 5.848911 5.981105 5.710422 6.740438 6.185350 8.007594 7.541789 8.343353 4.126006 3.106660 3.942439 4.698621 4.448408 0.000000 5.691966 2.214436 3.744015 3.356875 5.796137 2.685717 6.686697 7.657794 8.595593 4.801265 3.422636 5.336557 5.276569 2.151187 3.833712 1.079411 3.375286 2.137199 2.593066 7.357271 8.691648 2.564796 3.256018 2.845271 4.018131 3.685683 4.185024 4.872846 5.553031 5.179132 5.075450 6.357673 4.912927 0.000000 12.174367 6.482710 4.913053 5.375054 0.971745 7.113547 2.513460 2.032477 4.124668 1.958671 3.216698 2.450661 2.653830 4.530698 3.505409 5.662555 4.877502 5.810566 5.180110 3.740594 3.231803 8.167426 9.170572 8.472050 10.336005 9.715304 10.568267 3.500529 2.608458 3.152397 3.583925 2.399695 2.951686 6.630663 0.000000 8.401852 5.945895 6.140236 6.017002 4.542759 2.560152 6.707199 7.035735 8.882312 4.662404 3.432842 5.389841 5.832705 3.873556 2.155600 3.379014 1.083080 2.139929 5.381996 7.920850 8.348185 3.912573 4.894903 4.593845 6.209715 5.973214 6.651262 5.701063 4.959679 5.663593 6.396670 6.600497 2.470253 4.266025 5.411307 0.000000 11.945266 5.626267 3.505286 5.211501 4.882522 8.769069 2.135622 3.235195 2.149363 3.965254 5.012749 2.875179 3.882982 5.307457 6.146262 6.588641 7.275937 7.468934 4.781908 1.079281 3.153339 9.227233 10.252065 8.966058 10.976966 9.777659 10.746894 2.542341 3.637124 4.948979 3.433095 3.745026 6.310354 7.058610 4.553906 8.171512 0.000000 15.077910 8.820899 6.748917 7.717912 4.693479 10.602402 3.138245 2.103874 2.151226 4.995962 6.503924 4.478908 4.952842 7.533134 7.101336 8.842850 8.468834 9.258886 7.608145 3.138020 1.079151 11.498134 12.552971 11.552487 13.584873 12.658673 13.621050 5.194116 4.789299 5.751443 5.360198 4.044342 6.617133 9.657427 3.758785 9.043112 4.166567 0.000000 4.887278 5.717661 7.359572 6.412791 8.203440 2.589933 9.906145 10.636459 11.936978 7.670911 6.164914 8.509828 8.182876 5.355954 5.825089 4.043704 4.676104 3.604989 6.094455 10.772082 11.800866 2.139143 1.082790 3.394244 2.161072 3.876836 3.393679 8.290460 8.516638 7.727054 8.243111 9.229147 6.699795 3.681825 9.160941 4.835753 10.613757 12.658585 0.000000 4.881439 4.581748 5.669674 6.135381 7.127269 2.653088 7.830236 8.769083 9.859064 6.377012 4.995397 6.412718 7.379066 4.242379 4.801689 3.174280 3.908938 2.954010 5.017681 8.594237 9.890445 2.147341 3.397160 1.083107 3.877840 2.155149 3.391765 5.961614 6.130035 7.513496 7.307219 8.353963 5.682682 3.026477 7.890050 4.289447 8.310170 10.851355 4.278613 0.000000 2.861844 6.463406 8.451682 7.656575 10.246990 4.534337 11.509326 12.419353 13.443240 9.492892 8.006158 10.120519 9.920778 6.924273 7.893086 5.610580 6.793601 5.532249 7.277790 12.197774 13.507600 3.391562 2.155493 3.876991 1.082203 3.402703 2.148883 9.675360 10.176538 9.564374 9.753633 11.006452 8.857236 4.847959 11.169163 7.043260 11.844832 14.446038 2.502161 4.960021 0.000000 2.860277 5.468978 7.012397 7.412730 9.394144 4.565325 9.762762 10.846662 11.619814 8.466989 7.131013 8.417146 9.254672 6.089844 7.159427 5.008063 6.280666 5.122391 6.388153 10.307280 11.858209 3.392604 3.876436 2.153608 3.402141 1.082249 2.150174 7.755338 8.266309 9.380073 8.961637 10.269120 8.103749 4.359131 10.138702 6.672488 9.815533 12.875403 4.959068 2.493718 4.290517 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4392005 0.0704625 0.0661004 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= 694 694 694 694 694 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 2595.0606771454 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 -0.0487755111 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2567.0954979429 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 -0.0475146961 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2585.5953719973 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 -0.0479489675 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2600.3537928675 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 -0.0484432102 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2595.4121753430 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 -0.0487785613 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2591.4724705506 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 -0.0484722507 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2590.1595772271 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 -0.0484054156 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2587.8902329299 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 -0.0482320350 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2590.1033184077 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 -0.0483986184 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2591.7242708694 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 -0.0484510959 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2590.7703488738 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 -0.0484344664 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2590.8755526385 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 -0.0484434360 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2591.0985555199 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 -0.0484608102 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2591.1606494816 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 -0.0484699541 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2591.2197373975 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 -0.0484746096 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2591.2914710750 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 -0.0484788339 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2591.3614840731 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 -0.0484821545 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2591.4389504729 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 -0.0484818025 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2591.6964467324 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 -0.0484863481 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2591.8772109223 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 -0.0484817417 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2592.2658894506 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 -0.0484794412 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2592.3112409283 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 -0.0484767222 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2592.4120491500 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 -0.0484735104 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2592.4520295971 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 -0.0484747589 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2592.4184724024 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 -0.0484746540 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2592.4058976188 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 -0.0484746486 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= 1.07D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 4.72D-07 NBFU= 690 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= 694 694 694 694 694 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.19540363974 -1769.41662635662 -0.221222716886 -1769.73958854125 -0.322962184624 -1769.77266192998 -0.033073388731 -1769.78900587084 -0.016343940864 -1769.78985851384 -0.000852642997 -1769.78996651061 -0.000107996768 -1769.78997554815 -0.000009037540 -1769.78997629591 -0.000000747765 -1769.78997641227 -0.000000116357 -1769.78997642536 -0.000000013089 -1769.78997642738 -0.000000002022 -1769.78997642775 -0.000000000370 -1769.78997642771 0.000000000037 -1769.78997642781 -0.000000000097 -1769.78997642765 0.000000000159 -1769.78997643 16 1.764576374966e+03 -9.369109049299e+03 3.230109708412e+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. -5.14073616e-01 3.74233719e-01 -4.03880557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 -0.007869399 -0.008992372 -0.008350228 -0.009097006 -0.010523179 -0.007414837 0.011068109 0.007755704 -0.009860634 0.010977155 -0.007737520 0.009588542 0.001504921 0.008943060 0.009363562 -0.005218184 0.005315654 0.009691590 -0.010005556 -0.005902784 -0.002922806 -0.004180847 0.009727202 0.016314318 0.013418704 0.000488440 -0.008025222 -0.002107934 -0.008270605 -0.006094887 0.001402899 0.000087782 0.000624485 -0.006399290 -0.000511335 -0.004370903 0.005047899 -0.003549740 0.001183376 -0.000335823 0.000629468 0.000118003 -0.000240059 0.004805100 0.002203326 -0.002344383 -0.005344283 -0.001480373 -0.001836557 0.003563710 0.003300666 0.005789884 0.002426524 -0.001710282 -0.007130753 0.007973909 0.004899944 -0.003669270 -0.010806552 -0.012703607 0.013042775 0.010077949 0.005424004 -0.003283748 -0.005662027 -0.004227693 -0.000499206 -0.000858893 0.005101335 0.001537327 0.004219228 -0.002784121 -0.002142893 -0.004036774 0.003183817 0.000335221 0.001740473 -0.005245535 0.003409407 0.004042669 0.003626062 0.000195628 -0.002612827 -0.000004344 0.000024123 0.000765611 0.001922494 -0.001559955 -0.000304321 0.000491619 -0.002732484 -0.001674494 -0.002184473 -0.000139278 0.001943445 -0.000044573 0.001827881 0.000317617 -0.000058902 0.000380126 0.000290577 -0.000344050 0.001692740 0.001624185 -0.000534227 -0.001548252 -0.000322177 0.000142256 -0.000467148 -0.000332288 0.000059219 0.000343059 0.000413232 0.000354625 0.000910409 0.000896906 0.000889174 0.000954524 0.000550625 0.001023789 -0.000650990 -0.000926736 -0.000083001 -0.000403775 -0.000230162 -0.001061509 0.016314318 0.005230963 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.79440165710 -1769.79440849727 -0.000006840170 -1769.79440847153 0.000000025744 -1769.79440857778 -0.000000106251 -1769.79440857889 -0.000000001111 -1769.79440858027 -0.000000001379 -1769.79440858019 0.000000000082 -1769.79440858041 -0.000000000219 -1769.79440858018 0.000000000226 -1769.79440858035 -0.000000000166 -1769.79440858 10 1.763827628393e+03 -9.344004520934e+03 3.218025060991e+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) PT322511.500S Thu Aug 26 17:04:45 2021 -6.13682192e-01 4.10700319e-01 -4.11206963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.7944086 2.451E-9 1.131E-6 -8.1078482,2.489909,5.6179391,-3.9923863,0.3991412,-4.049221 C01 [X(C18H15Cl1F3N3O2)] -0.8137832 0.2280845 0.0103022 0.000001079 -0.000001199 -0.000000228 0.000000506 -0.000000801 -0.000001461 -0.000001710 -0.000001496 0.000002213 0.000000330 0.000001094 -0.000000451 -0.000000633 0.000001184 -0.000000006 0.000001505 0.000000550 -0.000000062 -0.000002302 0.000000815 0.000000867 -0.000001037 -0.000000029 -0.000000059 0.000000357 0.000002125 -0.000000836 -0.000000391 -0.000000242 -0.000000556 0.000000279 -0.000001574 -0.000001534 0.000001017 0.000000833 0.000000711 -0.000000922 0.000000897 -0.000000246 0.000001477 0.000003164 0.000001582 -0.000002059 0.000000158 0.000001182 -0.000002382 0.000000380 0.000001023 0.000001752 0.000001342 0.000000623 -0.000001930 -0.000003274 -0.000001736 0.000003953 -0.000000196 -0.000002547 -0.000001035 0.000000091 0.000000512 0.000000400 0.000002128 0.000001437 0.000000334 -0.000002303 0.000001046 0.000001091 -0.000000283 -0.000000242 -0.000000065 -0.000001131 -0.000000901 0.000000232 -0.000001182 -0.000000899 0.000001222 0.000000012 -0.000000203 0.000000170 -0.000002227 0.000000134 -0.000000876 0.000001041 -0.000000090 -0.000001051 0.000000404 0.000000057 0.000000053 0.000000581 0.000000200 0.000000516 0.000000991 0.000000286 0.000000359 0.000000660 0.000000134 -0.000000446 0.000000132 0.000000176 0.000000525 -0.000000187 0.000000074 -0.000001074 0.000000069 -0.000000066 -0.000000634 -0.000000712 0.000000134 0.000000007 0.000000970 0.000000320 -0.000000731 0.000001423 0.000000146 0.000000529 -0.000001202 -0.000000233 0.000000185 -0.000000655 -0.000000051 0.000000947 -0.000001366 -0.000000251 0.000000456 -0.000000984 -0.000000200 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-CIBELES2-301 PAULAPLA Optimization mefentrifluconazole CONF75 gas 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 CONF75 gas 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/gas/CONF75/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 1.7577 1.3509 1.3628 1.3547 1.432 0.9717 1.3745 1.3862 1.3599 1.4566 1.3486 1.3253 1.3227 1.3577 1.5472 1.556 1.5375 1.4153 1.4038 1.0855 1.0915 1.0899 1.0858 1.0913 1.4005 1.5167 1.3864 1.0793 1.3892 1.0794 1.3885 1.0831 1.0793 1.0792 1.3898 1.3932 1.3934 1.0828 1.3912 1.0831 1.3914 1.0822 1.3933 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 107.5973 119.8092 120.8111 109.1587 129.8183 102.7798 102.8592 106.3291 107.6631 107.2049 107.701 115.0407 112.4981 127.383 116.2993 116.2764 111.9462 107.1591 108.7654 111.6615 108.0472 109.204 109.2368 113.8478 108.4775 109.1139 108.0951 107.9138 120.794 125.1141 114.0166 123.1458 117.79 119.0626 120.8244 119.7671 119.4085 119.4593 121.1047 119.4357 123.4884 116.9784 119.4938 105.3029 106.1444 112.5212 106.6186 113.4685 112.2063 110.512 122.8106 126.6771 114.6853 121.7569 123.5574 118.1974 120.8186 120.889 119.6711 119.2782 121.0503 119.6149 119.7363 120.6488 119.328 120.5644 120.1072 119.3643 120.5699 120.0641 119.4932 119.3769 121.1299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -161.9658 -46.7647 74.5003 -19.4675 162.8303 119.4875 -64.0253 175.7029 0.4953 -59.1862 178.0679 60.1316 114.9163 -7.8296 -125.7658 -0.7576 179.4453 -175.3972 4.8057 -0.0897 179.6811 0.653 -179.5597 -0.3475 179.8864 -166.9897 15.452 77.8349 -99.7234 -48.4956 133.9461 69.9323 -169.9168 -49.8075 -175.7775 -55.6266 64.4827 -47.9646 72.1862 -167.7044 68.4333 -169.3284 -49.1767 -49.5697 72.6686 -167.1797 -173.3995 -51.1613 68.9904 -178.4128 4.9354 -0.854 -177.5059 178.2259 -2.2402 0.3896 179.9234 0.9546 -179.0129 177.9565 -2.011 -165.77 -46.3309 74.5999 17.3784 136.8175 -102.2516 0.0 179.7977 -179.5282 0.2695 -178.1837 -0.5363 1.7839 179.4313 177.8605 0.0621 -1.9406 -179.739 176.623 -3.1599 0.1384 -179.6445 -176.9205 3.1612 -0.5282 179.5535 0.3173 -179.9097 -179.9037 -0.1308 0.4547 179.9826 -179.6278 -0.0999 179.7057 -0.3888 -0.0683 179.8372 179.9063 0.0007 0.3759 -179.5297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00026 0.00243 0.00295 0.00452 0.00526 0.00711 0.00885 0.01172 0.01672 0.01690 0.01701 0.01740 0.01817 0.01836 0.01985 0.02141 0.02157 0.02337 0.02405 0.02495 0.02592 0.02651 0.02711 0.02883 0.02928 0.02938 0.03012 0.03690 0.04308 0.04430 0.04443 0.04839 0.05366 0.05631 0.05838 0.07247 0.07600 0.08219 0.08470 0.10794 0.10884 0.11036 0.11185 0.11555 0.11628 0.12010 0.12179 0.12292 0.12302 0.12526 0.12641 0.13105 0.14643 0.15447 0.16170 0.17564 0.17618 0.17755 0.17805 0.18325 0.18542 0.19358 0.19401 0.19526 0.20379 0.20809 0.21412 0.21805 0.22580 0.23305 0.24034 0.24715 0.25201 0.25502 0.26023 0.27160 0.27612 0.29284 0.29872 0.30326 0.30822 0.31806 0.32947 0.33808 0.33929 0.34338 0.34664 0.35187 0.35522 0.35835 0.35886 0.36074 0.36113 0.36216 0.36320 0.36664 0.36844 0.36930 0.37055 0.37127 0.38490 0.40104 0.41219 0.41546 0.41710 0.43548 0.45367 0.46395 0.46698 0.46776 0.47910 0.48401 0.48997 0.49186 0.51056 0.51493 0.52251 0.52904 0.59852 0.95219 Angle between quadratic step and forces= 82.72 degrees. 1 2 0.00010353 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.32158 2.55280 2.57533 2.56008 2.70613 1.83633 2.59737 2.61963 2.56989 2.75253 2.54845 2.50437 2.49954 2.56571 2.92377 2.94047 2.90540 2.67444 2.65278 2.05130 2.06265 2.05966 2.05183 2.06220 2.64657 2.86609 2.61992 2.03954 2.62520 2.03979 2.62397 2.04673 2.03955 2.03930 2.62636 2.63277 2.63306 2.04618 2.62891 2.04678 2.62931 2.04507 2.63290 2.04515 1.87793 2.09106 2.10855 1.90518 2.26576 1.79385 1.79523 1.85579 1.87908 1.87108 1.87974 2.00784 1.96346 2.22325 2.02981 2.02941 1.95383 1.87028 1.89831 1.94886 1.88578 1.90597 1.90654 1.98702 1.89329 1.90440 1.88662 1.88345 2.10825 2.18365 1.98997 2.14930 2.05582 2.07803 2.10878 2.09033 2.08407 2.08496 2.11368 2.08455 2.15528 2.04166 2.08556 1.83788 1.85257 1.96387 1.86085 1.98040 1.95837 1.92880 2.14345 2.21093 2.00164 2.12506 2.15648 2.06293 2.10868 2.10991 2.08865 2.08180 2.11273 2.08767 2.08979 2.10572 2.08267 2.10425 2.09627 2.08330 2.10434 2.09551 2.08555 2.08352 2.11411 -2.82684 -0.81620 1.30028 -0.33977 2.84192 2.08545 -1.11745 3.06659 0.00864 -1.03299 3.10787 1.04949 2.00567 -0.13665 -2.19503 -0.01322 3.13191 -3.06126 0.08388 -0.00156 3.13603 0.01140 -3.13391 -0.00606 3.13961 -2.91452 0.26969 1.35847 -1.74050 -0.84641 2.33780 1.22055 -2.96561 -0.86931 -3.06790 -0.97087 1.12544 -0.83714 1.25989 -2.92699 1.19439 -2.95534 -0.85830 -0.86515 1.26831 -2.91784 -3.02639 -0.89293 1.20411 -3.11389 0.08614 -0.01491 -3.09806 3.11063 -0.03910 0.00680 3.14026 0.01666 -3.12437 3.10593 -0.03510 -2.89323 -0.80863 1.30201 0.30331 2.38792 -1.78463 0.00000 3.13806 -3.13336 0.00470 -3.10989 -0.00936 0.03114 3.13167 3.10425 0.00108 -0.03387 -3.13704 3.08265 -0.05515 0.00241 -3.13539 -3.08785 0.05517 -0.00922 3.13380 0.00554 -3.14002 -3.13991 -0.00228 0.00794 3.14129 -3.13510 -0.00174 3.13646 -0.00679 -0.00119 3.13875 3.13996 0.00001 0.00656 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00011 -0.00009 0.00021 0.00019 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00011 -0.00009 0.00021 0.00019 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 3.32158 2.55281 2.57532 2.56008 2.70614 1.83633 2.59736 2.61962 2.56989 2.75253 2.54845 2.50437 2.49954 2.56571 2.92377 2.94047 2.90540 2.67443 2.65279 2.05130 2.06265 2.05966 2.05183 2.06220 2.64657 2.86610 2.61991 2.03954 2.62520 2.03979 2.62398 2.04673 2.03955 2.03930 2.62636 2.63277 2.63306 2.04618 2.62891 2.04678 2.62931 2.04507 2.63290 2.04515 1.87792 2.09107 2.10855 1.90518 2.26576 1.79385 1.79523 1.85579 1.87907 1.87108 1.87974 2.00783 1.96347 2.22325 2.02980 2.02941 1.95383 1.87028 1.89832 1.94887 1.88578 1.90596 1.90654 1.98702 1.89329 1.90440 1.88661 1.88345 2.10825 2.18365 1.98997 2.14930 2.05582 2.07804 2.10878 2.09033 2.08407 2.08496 2.11368 2.08454 2.15528 2.04166 2.08556 1.83788 1.85257 1.96387 1.86085 1.98040 1.95836 1.92880 2.14345 2.21093 2.00163 2.12506 2.15648 2.06293 2.10869 2.10991 2.08865 2.08180 2.11273 2.08768 2.08979 2.10572 2.08267 2.10424 2.09627 2.08330 2.10434 2.09551 2.08555 2.08352 2.11411 -2.82685 -0.81620 1.30027 -0.33988 2.84183 2.08566 -1.11726 3.06660 0.00865 -1.03300 3.10785 1.04948 2.00567 -0.13666 -2.19503 -0.01323 3.13191 -3.06127 0.08386 -0.00156 3.13602 0.01140 -3.13390 -0.00607 3.13961 -2.91453 0.26967 1.35847 -1.74052 -0.84642 2.33777 1.22056 -2.96559 -0.86930 -3.06789 -0.97085 1.12544 -0.83713 1.25991 -2.92698 1.19439 -2.95534 -0.85830 -0.86515 1.26831 -2.91783 -3.02640 -0.89294 1.20410 -3.11390 0.08614 -0.01490 -3.09805 3.11064 -0.03909 0.00680 3.14025 0.01666 -3.12436 3.10592 -0.03510 -2.89321 -0.80861 1.30203 0.30334 2.38795 -1.78460 0.00000 3.13806 -3.13336 0.00470 -3.10988 -0.00936 0.03114 3.13166 3.10424 0.00109 -0.03388 -3.13703 3.08264 -0.05516 0.00241 -3.13539 -3.08783 0.05519 -0.00922 3.13380 0.00554 -3.14002 -3.13991 -0.00229 0.00794 3.14129 -3.13509 -0.00174 3.13645 -0.00679 -0.00119 3.13875 3.13995 0.00001 0.00656 -3.13338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000636 0.000104 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.832510e-10 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 1.7577 1.3509 1.3628 1.3547 1.432 0.9717 1.3745 1.3862 1.3599 1.4566 1.3486 1.3253 1.3227 1.3577 1.5472 1.556 1.5375 1.4153 1.4038 1.0855 1.0915 1.0899 1.0858 1.0913 1.4005 1.5167 1.3864 1.0793 1.3892 1.0794 1.3885 1.0831 1.0793 1.0792 1.3898 1.3932 1.3934 1.0828 1.3912 1.0831 1.3914 1.0822 1.3933 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 107.5973 119.8092 120.8111 109.1587 129.8183 102.7798 102.8592 106.3291 107.6631 107.2049 107.701 115.0407 112.4981 127.383 116.2993 116.2764 111.9462 107.1591 108.7654 111.6615 108.0472 109.204 109.2368 113.8478 108.4775 109.1139 108.0951 107.9138 120.794 125.1141 114.0166 123.1458 117.79 119.0626 120.8244 119.7671 119.4085 119.4593 121.1047 119.4357 123.4884 116.9784 119.4938 105.3029 106.1444 112.5212 106.6186 113.4685 112.2063 110.512 122.8106 126.6771 114.6853 121.7569 123.5574 118.1974 120.8186 120.889 119.6711 119.2782 121.0503 119.6149 119.7363 120.6488 119.328 120.5644 120.1072 119.3643 120.5699 120.0641 119.4932 119.3769 121.1299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -161.9658 -46.7647 74.5003 -19.4675 162.8303 119.4875 -64.0253 175.7029 0.4953 -59.1862 178.0679 60.1316 114.9163 -7.8296 -125.7658 -0.7576 179.4453 -175.3972 4.8057 -0.0897 179.6811 0.653 -179.5597 -0.3475 179.8864 -166.9897 15.452 77.8349 -99.7234 -48.4956 133.9461 69.9323 -169.9168 -49.8075 -175.7775 -55.6266 64.4827 -47.9646 72.1862 -167.7044 68.4333 -169.3284 -49.1767 -49.5697 72.6686 -167.1797 -173.3995 -51.1613 68.9904 -178.4128 4.9354 -0.854 -177.5059 178.2259 -2.2402 0.3896 179.9234 0.9546 -179.0129 177.9565 -2.011 -165.77 -46.3309 74.5999 17.3784 136.8175 -102.2516 0.0 179.7977 -179.5282 0.2695 -178.1837 -0.5363 1.7839 179.4313 177.8605 0.0621 -1.9406 -179.739 176.623 -3.1599 0.1384 -179.6445 -176.9205 3.1612 -0.5282 179.5535 0.3173 -179.9097 -179.9037 -0.1308 0.4547 179.9826 -179.6278 -0.0999 179.7057 -0.3888 -0.0683 179.8372 179.9063 0.0007 0.3759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2592.4058976188 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 -0.0484746486 0.000000 6.802402 0.000000 8.768515 2.157286 0.000000 8.577514 2.162859 2.179130 0.000000 11.345763 5.852242 4.526745 4.784380 0.000000 5.905275 4.852806 5.924842 5.571725 6.192379 0.000000 11.973328 5.858717 3.825563 5.159710 2.974530 7.840106 0.000000 13.059316 7.021264 5.051177 6.093008 2.857946 8.523109 1.359926 0.000000 13.792429 7.399591 5.245507 6.548496 4.824867 9.977253 2.195058 2.258892 0.000000 10.398048 4.525838 3.094924 3.560590 1.432024 5.747759 2.497396 3.032943 4.485758 0.000000 8.989256 3.716182 3.026739 3.197405 2.385448 4.209607 3.818222 4.476374 5.898434 1.547193 0.000000 10.624083 4.783538 2.999748 4.327577 2.413323 6.399478 1.456579 2.449537 3.617073 1.556031 2.505799 0.000000 10.925775 4.557388 3.051542 2.982652 2.391024 6.632860 2.915858 3.402875 4.318462 1.537472 2.602174 2.572145 0.000000 7.789498 2.386356 2.409109 2.385102 3.749078 3.704828 4.644464 5.544763 6.598941 2.656241 1.415252 3.324351 3.236562 0.000000 9.048164 4.763645 4.366955 4.425825 2.598551 3.629042 4.667800 5.068285 6.817987 2.507794 1.403791 3.375339 3.729498 2.394287 0.000000 6.583815 2.632121 3.527764 3.262488 4.802228 2.434364 5.937127 6.808794 7.946776 3.917961 2.448224 4.545970 4.576689 1.400504 2.754328 0.000000 8.051973 4.903626 5.075233 4.964792 3.969459 2.355594 5.949497 6.419368 8.121640 3.820644 2.453773 4.580512 4.939679 2.790479 1.386400 2.399437 0.000000 6.738146 4.012404 4.735085 4.488322 4.896947 1.374467 6.495094 7.185675 8.623837 4.378078 2.837046 5.065281 5.287122 2.425931 2.396600 1.389197 1.388545 0.000000 7.900213 1.350885 1.362805 1.354739 4.567349 4.879110 4.720120 5.799490 6.339708 3.228785 2.602412 3.660600 3.219927 1.516669 3.834955 2.447596 4.299829 3.754537 0.000000 12.479916 6.154231 4.004179 5.498439 4.229559 8.823368 1.348581 2.207223 1.322699 3.582657 4.851102 2.540868 3.572261 5.424389 5.861043 6.748631 7.097916 7.485210 5.139480 0.000000 14.059887 7.798904 5.710171 6.804360 4.086258 9.751701 2.098339 1.325253 1.357714 4.152124 5.642139 3.495115 4.163920 6.592272 6.347009 7.912447 7.700903 8.400227 6.616445 2.095774 0.000000 4.520560 4.699594 6.162357 5.845499 7.268347 1.386246 8.583465 9.413783 10.657467 6.622902 5.085788 7.138344 7.401242 4.251506 4.772539 2.858458 3.616244 2.388553 5.104270 9.432630 10.584238 0.000000 4.021471 5.285970 6.999535 6.326665 8.240285 2.382006 9.672641 10.497687 11.701903 7.592335 6.063982 8.251551 8.186578 5.141756 5.804286 3.761327 4.653275 3.434088 5.817024 10.485184 11.647094 1.389812 0.000000 4.019963 4.615307 6.041710 6.166297 7.649155 2.416941 8.524754 9.467471 10.547256 6.878155 5.417144 7.094580 7.738850 4.511924 5.243475 3.251396 4.229822 3.057874 5.199763 9.274659 10.589538 1.393202 2.420884 0.000000 2.726443 5.745038 7.655762 7.055748 9.428608 3.659133 10.614689 11.536241 12.578374 8.663632 7.162608 9.208255 9.194961 6.096354 7.034683 4.751255 5.931008 4.647631 6.531081 11.321127 12.637291 2.406289 1.393355 2.794830 0.000000 2.726427 5.125423 6.781947 6.904342 8.910609 3.680279 9.572435 10.600061 11.503586 8.038108 6.617373 8.179906 8.791297 5.568007 6.574631 4.352063 5.601287 4.372750 5.979280 10.201650 11.662088 2.406635 2.794238 1.391158 2.425179 0.000000 1.757704 5.659904 7.545100 7.308975 9.714832 4.147728 10.556502 11.569979 12.474455 8.848745 7.389454 9.163280 9.456586 6.266772 7.351629 4.982409 6.313328 5.011607 6.591089 11.178800 12.631534 2.762858 2.403436 2.403625 1.391370 1.393269 0.000000 9.961146 4.033591 2.188573 3.930863 3.362772 6.282919 2.057396 3.313473 3.916384 2.201477 2.720703 1.085502 2.938684 3.059032 3.780779 4.251577 4.795620 4.990541 3.078581 2.644192 4.142466 6.825379 7.927437 6.634949 8.757442 7.598884 8.598115 0.000000 10.628799 5.346397 3.799764 5.143544 2.556155 6.207284 2.082285 2.738868 4.203728 2.159853 2.742808 1.091508 3.483997 3.685389 3.179031 4.689572 4.299007 4.946951 4.327312 3.244706 3.897910 7.014672 8.224730 6.915178 9.214898 8.060608 9.129231 1.774589 0.000000 10.831489 4.701922 3.636914 2.859264 2.697861 6.409324 3.960292 4.291407 5.320328 2.157769 2.768171 3.503554 1.089925 3.316986 3.725549 4.496655 4.811314 5.133337 3.409907 4.649060 5.069690 7.220093 7.864226 7.742844 8.919044 8.805436 9.334923 3.869267 4.296590 0.000000 10.573734 3.929172 2.299289 2.387959 3.359709 6.830028 3.115601 3.907980 4.296780 2.211924 3.007602 2.806569 1.085781 3.198784 4.325810 4.560422 5.413271 5.510080 2.683148 3.418229 4.480648 7.413534 8.161210 7.636948 9.041612 8.563276 9.212775 2.772531 3.843348 1.772532 0.000000 12.000994 5.565378 3.874268 3.965193 2.532431 7.625155 2.664254 2.811334 3.649051 2.148997 3.508279 2.866223 1.091270 4.288520 4.488915 5.633647 5.786666 6.271714 4.245483 3.211301 3.370670 8.445038 9.252727 8.766209 10.278477 9.835395 10.532213 3.411399 3.755542 1.765688 1.760311 0.000000 10.053991 5.748044 5.085546 5.220014 2.126462 4.484695 4.553565 4.669400 6.648898 2.628657 2.132656 3.458606 3.914267 3.371058 1.079276 3.833567 2.130880 3.370361 4.721366 5.848911 5.981105 5.710422 6.740438 6.185350 8.007594 7.541789 8.343353 4.126006 3.106660 3.942439 4.698621 4.448408 0.000000 5.691966 2.214436 3.744015 3.356875 5.796137 2.685717 6.686697 7.657794 8.595593 4.801265 3.422636 5.336557 5.276569 2.151187 3.833712 1.079411 3.375286 2.137199 2.593066 7.357271 8.691648 2.564796 3.256018 2.845271 4.018131 3.685683 4.185024 4.872846 5.553031 5.179132 5.075450 6.357673 4.912927 0.000000 12.174367 6.482710 4.913053 5.375054 0.971745 7.113547 2.513460 2.032477 4.124668 1.958671 3.216698 2.450661 2.653830 4.530698 3.505409 5.662555 4.877502 5.810566 5.180110 3.740594 3.231803 8.167426 9.170572 8.472050 10.336005 9.715304 10.568267 3.500529 2.608458 3.152397 3.583925 2.399695 2.951686 6.630663 0.000000 8.401852 5.945895 6.140236 6.017002 4.542759 2.560152 6.707199 7.035735 8.882312 4.662404 3.432842 5.389841 5.832705 3.873556 2.155600 3.379014 1.083080 2.139929 5.381996 7.920850 8.348185 3.912573 4.894903 4.593845 6.209715 5.973214 6.651262 5.701063 4.959679 5.663593 6.396670 6.600497 2.470253 4.266025 5.411307 0.000000 11.945266 5.626267 3.505286 5.211501 4.882522 8.769069 2.135622 3.235195 2.149363 3.965254 5.012749 2.875179 3.882982 5.307457 6.146262 6.588641 7.275937 7.468934 4.781908 1.079281 3.153339 9.227233 10.252065 8.966058 10.976966 9.777659 10.746894 2.542341 3.637124 4.948979 3.433095 3.745026 6.310354 7.058610 4.553906 8.171512 0.000000 15.077910 8.820899 6.748917 7.717912 4.693479 10.602402 3.138245 2.103874 2.151226 4.995962 6.503924 4.478908 4.952842 7.533134 7.101336 8.842850 8.468834 9.258886 7.608145 3.138020 1.079151 11.498134 12.552971 11.552487 13.584873 12.658673 13.621050 5.194116 4.789299 5.751443 5.360198 4.044342 6.617133 9.657427 3.758785 9.043112 4.166567 0.000000 4.887278 5.717661 7.359572 6.412791 8.203440 2.589933 9.906145 10.636459 11.936978 7.670911 6.164914 8.509828 8.182876 5.355954 5.825089 4.043704 4.676104 3.604989 6.094455 10.772082 11.800866 2.139143 1.082790 3.394244 2.161072 3.876836 3.393679 8.290460 8.516638 7.727054 8.243111 9.229147 6.699795 3.681825 9.160941 4.835753 10.613757 12.658585 0.000000 4.881439 4.581748 5.669674 6.135381 7.127269 2.653088 7.830236 8.769083 9.859064 6.377012 4.995397 6.412718 7.379066 4.242379 4.801689 3.174280 3.908938 2.954010 5.017681 8.594237 9.890445 2.147341 3.397160 1.083107 3.877840 2.155149 3.391765 5.961614 6.130035 7.513496 7.307219 8.353963 5.682682 3.026477 7.890050 4.289447 8.310170 10.851355 4.278613 0.000000 2.861844 6.463406 8.451682 7.656575 10.246990 4.534337 11.509326 12.419353 13.443240 9.492892 8.006158 10.120519 9.920778 6.924273 7.893086 5.610580 6.793601 5.532249 7.277790 12.197774 13.507600 3.391562 2.155493 3.876991 1.082203 3.402703 2.148883 9.675360 10.176538 9.564374 9.753633 11.006452 8.857236 4.847959 11.169163 7.043260 11.844832 14.446038 2.502161 4.960021 0.000000 2.860277 5.468978 7.012397 7.412730 9.394144 4.565325 9.762762 10.846662 11.619814 8.466989 7.131013 8.417146 9.254672 6.089844 7.159427 5.008063 6.280666 5.122391 6.388153 10.307280 11.858209 3.392604 3.876436 2.153608 3.402141 1.082249 2.150174 7.755338 8.266309 9.380073 8.961637 10.269120 8.103749 4.359131 10.138702 6.672488 9.815533 12.875403 4.959068 2.493718 4.290517 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4392005 0.0704625 0.0661004 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= 1.07D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 4.72D-07 NBFU= 690 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= 694 694 694 694 694 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79440858022 -1769.79440858018 0.000000000034 -1769.79440858 2 1.763827628578e+03 -9.344004521252e+03 3.218025061123e+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 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. 13084 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= 730000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.49% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.00D-14 1.00D-09 XBig12= 3.26D+02 5.87D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.00D-14 1.00D-09 XBig12= 8.32D+01 1.02D+00. 126 vectors produced by pass 2 Test12= 6.00D-14 1.00D-09 XBig12= 8.64D-01 6.84D-02. 126 vectors produced by pass 3 Test12= 6.00D-14 1.00D-09 XBig12= 4.55D-03 6.23D-03. 126 vectors produced by pass 4 Test12= 6.00D-14 1.00D-09 XBig12= 1.56D-05 2.87D-04. 126 vectors produced by pass 5 Test12= 6.00D-14 1.00D-09 XBig12= 2.79D-08 8.03D-06. 60 vectors produced by pass 6 Test12= 6.00D-14 1.00D-09 XBig12= 3.91D-11 4.16D-07. 3 vectors produced by pass 7 Test12= 6.00D-14 1.00D-09 XBig12= 5.49D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 819 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.116 17.186 227.051 -4.116 8.091 179.035 453.823 32.367 388.745 -9.328 13.835 294.211 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119580.400S Thu Aug 26 20:16:12 2021 -6.13682121e-01 4.10700230e-01 -4.11206951e-01 3.62115754e+02 1.71862674e+01 2.27050856e+02 -4.11608029e+00 8.09106798e+00 1.79034513e+02 -1.9425 0.0005 0.0010 0.0012 1.5078 3.7821 5.7355 19.3062 32.0802 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 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-0.000000200 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 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/gas/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction mefentrifluconazole CONF75 gas 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 2592.4058976188 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 -0.0484746486 0.000000 6.802402 0.000000 8.768515 2.157286 0.000000 8.577514 2.162859 2.179130 0.000000 11.345763 5.852242 4.526745 4.784380 0.000000 5.905275 4.852806 5.924842 5.571725 6.192379 0.000000 11.973328 5.858717 3.825563 5.159710 2.974530 7.840106 0.000000 13.059316 7.021264 5.051177 6.093008 2.857946 8.523109 1.359926 0.000000 13.792429 7.399591 5.245507 6.548496 4.824867 9.977253 2.195058 2.258892 0.000000 10.398048 4.525838 3.094924 3.560590 1.432024 5.747759 2.497396 3.032943 4.485758 0.000000 8.989256 3.716182 3.026739 3.197405 2.385448 4.209607 3.818222 4.476374 5.898434 1.547193 0.000000 10.624083 4.783538 2.999748 4.327577 2.413323 6.399478 1.456579 2.449537 3.617073 1.556031 2.505799 0.000000 10.925775 4.557388 3.051542 2.982652 2.391024 6.632860 2.915858 3.402875 4.318462 1.537472 2.602174 2.572145 0.000000 7.789498 2.386356 2.409109 2.385102 3.749078 3.704828 4.644464 5.544763 6.598941 2.656241 1.415252 3.324351 3.236562 0.000000 9.048164 4.763645 4.366955 4.425825 2.598551 3.629042 4.667800 5.068285 6.817987 2.507794 1.403791 3.375339 3.729498 2.394287 0.000000 6.583815 2.632121 3.527764 3.262488 4.802228 2.434364 5.937127 6.808794 7.946776 3.917961 2.448224 4.545970 4.576689 1.400504 2.754328 0.000000 8.051973 4.903626 5.075233 4.964792 3.969459 2.355594 5.949497 6.419368 8.121640 3.820644 2.453773 4.580512 4.939679 2.790479 1.386400 2.399437 0.000000 6.738146 4.012404 4.735085 4.488322 4.896947 1.374467 6.495094 7.185675 8.623837 4.378078 2.837046 5.065281 5.287122 2.425931 2.396600 1.389197 1.388545 0.000000 7.900213 1.350885 1.362805 1.354739 4.567349 4.879110 4.720120 5.799490 6.339708 3.228785 2.602412 3.660600 3.219927 1.516669 3.834955 2.447596 4.299829 3.754537 0.000000 12.479916 6.154231 4.004179 5.498439 4.229559 8.823368 1.348581 2.207223 1.322699 3.582657 4.851102 2.540868 3.572261 5.424389 5.861043 6.748631 7.097916 7.485210 5.139480 0.000000 14.059887 7.798904 5.710171 6.804360 4.086258 9.751701 2.098339 1.325253 1.357714 4.152124 5.642139 3.495115 4.163920 6.592272 6.347009 7.912447 7.700903 8.400227 6.616445 2.095774 0.000000 4.520560 4.699594 6.162357 5.845499 7.268347 1.386246 8.583465 9.413783 10.657467 6.622902 5.085788 7.138344 7.401242 4.251506 4.772539 2.858458 3.616244 2.388553 5.104270 9.432630 10.584238 0.000000 4.021471 5.285970 6.999535 6.326665 8.240285 2.382006 9.672641 10.497687 11.701903 7.592335 6.063982 8.251551 8.186578 5.141756 5.804286 3.761327 4.653275 3.434088 5.817024 10.485184 11.647094 1.389812 0.000000 4.019963 4.615307 6.041710 6.166297 7.649155 2.416941 8.524754 9.467471 10.547256 6.878155 5.417144 7.094580 7.738850 4.511924 5.243475 3.251396 4.229822 3.057874 5.199763 9.274659 10.589538 1.393202 2.420884 0.000000 2.726443 5.745038 7.655762 7.055748 9.428608 3.659133 10.614689 11.536241 12.578374 8.663632 7.162608 9.208255 9.194961 6.096354 7.034683 4.751255 5.931008 4.647631 6.531081 11.321127 12.637291 2.406289 1.393355 2.794830 0.000000 2.726427 5.125423 6.781947 6.904342 8.910609 3.680279 9.572435 10.600061 11.503586 8.038108 6.617373 8.179906 8.791297 5.568007 6.574631 4.352063 5.601287 4.372750 5.979280 10.201650 11.662088 2.406635 2.794238 1.391158 2.425179 0.000000 1.757704 5.659904 7.545100 7.308975 9.714832 4.147728 10.556502 11.569979 12.474455 8.848745 7.389454 9.163280 9.456586 6.266772 7.351629 4.982409 6.313328 5.011607 6.591089 11.178800 12.631534 2.762858 2.403436 2.403625 1.391370 1.393269 0.000000 9.961146 4.033591 2.188573 3.930863 3.362772 6.282919 2.057396 3.313473 3.916384 2.201477 2.720703 1.085502 2.938684 3.059032 3.780779 4.251577 4.795620 4.990541 3.078581 2.644192 4.142466 6.825379 7.927437 6.634949 8.757442 7.598884 8.598115 0.000000 10.628799 5.346397 3.799764 5.143544 2.556155 6.207284 2.082285 2.738868 4.203728 2.159853 2.742808 1.091508 3.483997 3.685389 3.179031 4.689572 4.299007 4.946951 4.327312 3.244706 3.897910 7.014672 8.224730 6.915178 9.214898 8.060608 9.129231 1.774589 0.000000 10.831489 4.701922 3.636914 2.859264 2.697861 6.409324 3.960292 4.291407 5.320328 2.157769 2.768171 3.503554 1.089925 3.316986 3.725549 4.496655 4.811314 5.133337 3.409907 4.649060 5.069690 7.220093 7.864226 7.742844 8.919044 8.805436 9.334923 3.869267 4.296590 0.000000 10.573734 3.929172 2.299289 2.387959 3.359709 6.830028 3.115601 3.907980 4.296780 2.211924 3.007602 2.806569 1.085781 3.198784 4.325810 4.560422 5.413271 5.510080 2.683148 3.418229 4.480648 7.413534 8.161210 7.636948 9.041612 8.563276 9.212775 2.772531 3.843348 1.772532 0.000000 12.000994 5.565378 3.874268 3.965193 2.532431 7.625155 2.664254 2.811334 3.649051 2.148997 3.508279 2.866223 1.091270 4.288520 4.488915 5.633647 5.786666 6.271714 4.245483 3.211301 3.370670 8.445038 9.252727 8.766209 10.278477 9.835395 10.532213 3.411399 3.755542 1.765688 1.760311 0.000000 10.053991 5.748044 5.085546 5.220014 2.126462 4.484695 4.553565 4.669400 6.648898 2.628657 2.132656 3.458606 3.914267 3.371058 1.079276 3.833567 2.130880 3.370361 4.721366 5.848911 5.981105 5.710422 6.740438 6.185350 8.007594 7.541789 8.343353 4.126006 3.106660 3.942439 4.698621 4.448408 0.000000 5.691966 2.214436 3.744015 3.356875 5.796137 2.685717 6.686697 7.657794 8.595593 4.801265 3.422636 5.336557 5.276569 2.151187 3.833712 1.079411 3.375286 2.137199 2.593066 7.357271 8.691648 2.564796 3.256018 2.845271 4.018131 3.685683 4.185024 4.872846 5.553031 5.179132 5.075450 6.357673 4.912927 0.000000 12.174367 6.482710 4.913053 5.375054 0.971745 7.113547 2.513460 2.032477 4.124668 1.958671 3.216698 2.450661 2.653830 4.530698 3.505409 5.662555 4.877502 5.810566 5.180110 3.740594 3.231803 8.167426 9.170572 8.472050 10.336005 9.715304 10.568267 3.500529 2.608458 3.152397 3.583925 2.399695 2.951686 6.630663 0.000000 8.401852 5.945895 6.140236 6.017002 4.542759 2.560152 6.707199 7.035735 8.882312 4.662404 3.432842 5.389841 5.832705 3.873556 2.155600 3.379014 1.083080 2.139929 5.381996 7.920850 8.348185 3.912573 4.894903 4.593845 6.209715 5.973214 6.651262 5.701063 4.959679 5.663593 6.396670 6.600497 2.470253 4.266025 5.411307 0.000000 11.945266 5.626267 3.505286 5.211501 4.882522 8.769069 2.135622 3.235195 2.149363 3.965254 5.012749 2.875179 3.882982 5.307457 6.146262 6.588641 7.275937 7.468934 4.781908 1.079281 3.153339 9.227233 10.252065 8.966058 10.976966 9.777659 10.746894 2.542341 3.637124 4.948979 3.433095 3.745026 6.310354 7.058610 4.553906 8.171512 0.000000 15.077910 8.820899 6.748917 7.717912 4.693479 10.602402 3.138245 2.103874 2.151226 4.995962 6.503924 4.478908 4.952842 7.533134 7.101336 8.842850 8.468834 9.258886 7.608145 3.138020 1.079151 11.498134 12.552971 11.552487 13.584873 12.658673 13.621050 5.194116 4.789299 5.751443 5.360198 4.044342 6.617133 9.657427 3.758785 9.043112 4.166567 0.000000 4.887278 5.717661 7.359572 6.412791 8.203440 2.589933 9.906145 10.636459 11.936978 7.670911 6.164914 8.509828 8.182876 5.355954 5.825089 4.043704 4.676104 3.604989 6.094455 10.772082 11.800866 2.139143 1.082790 3.394244 2.161072 3.876836 3.393679 8.290460 8.516638 7.727054 8.243111 9.229147 6.699795 3.681825 9.160941 4.835753 10.613757 12.658585 0.000000 4.881439 4.581748 5.669674 6.135381 7.127269 2.653088 7.830236 8.769083 9.859064 6.377012 4.995397 6.412718 7.379066 4.242379 4.801689 3.174280 3.908938 2.954010 5.017681 8.594237 9.890445 2.147341 3.397160 1.083107 3.877840 2.155149 3.391765 5.961614 6.130035 7.513496 7.307219 8.353963 5.682682 3.026477 7.890050 4.289447 8.310170 10.851355 4.278613 0.000000 2.861844 6.463406 8.451682 7.656575 10.246990 4.534337 11.509326 12.419353 13.443240 9.492892 8.006158 10.120519 9.920778 6.924273 7.893086 5.610580 6.793601 5.532249 7.277790 12.197774 13.507600 3.391562 2.155493 3.876991 1.082203 3.402703 2.148883 9.675360 10.176538 9.564374 9.753633 11.006452 8.857236 4.847959 11.169163 7.043260 11.844832 14.446038 2.502161 4.960021 0.000000 2.860277 5.468978 7.012397 7.412730 9.394144 4.565325 9.762762 10.846662 11.619814 8.466989 7.131013 8.417146 9.254672 6.089844 7.159427 5.008063 6.280666 5.122391 6.388153 10.307280 11.858209 3.392604 3.876436 2.153608 3.402141 1.082249 2.150174 7.755338 8.266309 9.380073 8.961637 10.269120 8.103749 4.359131 10.138702 6.672488 9.815533 12.875403 4.959068 2.493718 4.290517 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4392005 0.0704625 0.0661004 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= 1.07D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 4.72D-07 NBFU= 690 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= 694 694 694 694 694 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79440858030 -1769.79440858004 0.000000000262 -1769.79440858 2 1.763827628560e+03 -9.344004520910e+03 3.218025060800e+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. PT1956.600S Thu Aug 26 20:18:59 2021 GINC-CIBELES2-301 PAULAPLA 26-Aug-2021 0 Wavefunction mefentrifluconazole CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7944086 RMSD=4.432e-10 Dipole=-0.8137831,0.2280845,0.0103021 Quadrupole=-8.1078482,2.4899089,5.6179393,-3.9923865,0.3991414,-4.0492209 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.0153576626 -3.7616654762 -1.7659944536 0 0.5177178502 -1.9950862963 -1.0798478388 0 2.1520517497 -0.6047662234 -1.3031101632 0 2.0765051516 -1.9385843536 0.4184671239 0 2.6592757539 2.5825625246 1.8710168112 0 -2.9932983199 0.0737611228 1.5549888227 0 4.0219084904 2.6899691937 -0.7708624038 0 4.6282169763 3.582534136 0.0568554307 0 6.0761163312 2.8692101274 -1.5234451877 0 2.515501101 1.5654467793 0.8732707118 0 1.0653949124 1.0396613204 0.9938848182 0 2.6577033271 2.2461224965 -0.5187392571 0 3.611053253 0.5178900356 1.1305838993 0 0.5233583603 -0.1285250905 0.4069657207 0 0.1742152955 1.836188249 1.7300727179 0 -0.8264200172 -0.4586481501 0.5816912527 0 -1.1649122051 1.5188538524 1.8978243834 0 -1.6704353592 0.3625038608 1.3187233792 0 1.3130446002 -1.1557889746 -0.3813304047 0 4.9084260232 2.2727825631 -1.6975299472 0 5.8553772265 3.6547528212 -0.4382794331 0 -3.6549271556 -0.8371557931 0.7461898425 0 -4.1828589836 -1.9785044864 1.3379568885 0 -3.8495898499 -0.5787795931 -0.608933671 0 -4.9146369044 -2.8795365208 0.5671907353 0 -4.5726990713 -1.480005428 -1.3836767988 0 -5.0995568753 -2.6240045656 -0.7879547569 0 2.3864834299 1.5711107194 -1.3244147089 0 1.9964534507 3.1142790986 -0.539765849 0 3.3954618794 -0.005891869 2.0617705364 0 3.7202398094 -0.2085990622 0.3310769097 0 4.5646020391 1.0358647724 1.2459842793 0 0.5621358873 2.732502024 2.1893944376 0 -1.2187211218 -1.3619821919 0.1398586572 0 3.4357639558 3.1173122387 1.6356487649 0 -1.8228088525 2.1561700832 2.4758064988 0 4.6600386005 1.5525481406 -2.4620000096 0 6.6066140414 4.2957194615 -0.0031108948 0 -4.0205334606 -2.1505593693 2.3945941503 0 -3.4359086768 0.3201506279 -1.0492892107 0 -5.3334510687 -3.7720911782 1.013402427 0 -4.7334841566 -1.2945272513 -2.4377207442 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 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/gas/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF75 gas 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 2592.4058976188 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 -0.0484746486 0.000000 6.802402 0.000000 8.768515 2.157286 0.000000 8.577514 2.162859 2.179130 0.000000 11.345763 5.852242 4.526745 4.784380 0.000000 5.905275 4.852806 5.924842 5.571725 6.192379 0.000000 11.973328 5.858717 3.825563 5.159710 2.974530 7.840106 0.000000 13.059316 7.021264 5.051177 6.093008 2.857946 8.523109 1.359926 0.000000 13.792429 7.399591 5.245507 6.548496 4.824867 9.977253 2.195058 2.258892 0.000000 10.398048 4.525838 3.094924 3.560590 1.432024 5.747759 2.497396 3.032943 4.485758 0.000000 8.989256 3.716182 3.026739 3.197405 2.385448 4.209607 3.818222 4.476374 5.898434 1.547193 0.000000 10.624083 4.783538 2.999748 4.327577 2.413323 6.399478 1.456579 2.449537 3.617073 1.556031 2.505799 0.000000 10.925775 4.557388 3.051542 2.982652 2.391024 6.632860 2.915858 3.402875 4.318462 1.537472 2.602174 2.572145 0.000000 7.789498 2.386356 2.409109 2.385102 3.749078 3.704828 4.644464 5.544763 6.598941 2.656241 1.415252 3.324351 3.236562 0.000000 9.048164 4.763645 4.366955 4.425825 2.598551 3.629042 4.667800 5.068285 6.817987 2.507794 1.403791 3.375339 3.729498 2.394287 0.000000 6.583815 2.632121 3.527764 3.262488 4.802228 2.434364 5.937127 6.808794 7.946776 3.917961 2.448224 4.545970 4.576689 1.400504 2.754328 0.000000 8.051973 4.903626 5.075233 4.964792 3.969459 2.355594 5.949497 6.419368 8.121640 3.820644 2.453773 4.580512 4.939679 2.790479 1.386400 2.399437 0.000000 6.738146 4.012404 4.735085 4.488322 4.896947 1.374467 6.495094 7.185675 8.623837 4.378078 2.837046 5.065281 5.287122 2.425931 2.396600 1.389197 1.388545 0.000000 7.900213 1.350885 1.362805 1.354739 4.567349 4.879110 4.720120 5.799490 6.339708 3.228785 2.602412 3.660600 3.219927 1.516669 3.834955 2.447596 4.299829 3.754537 0.000000 12.479916 6.154231 4.004179 5.498439 4.229559 8.823368 1.348581 2.207223 1.322699 3.582657 4.851102 2.540868 3.572261 5.424389 5.861043 6.748631 7.097916 7.485210 5.139480 0.000000 14.059887 7.798904 5.710171 6.804360 4.086258 9.751701 2.098339 1.325253 1.357714 4.152124 5.642139 3.495115 4.163920 6.592272 6.347009 7.912447 7.700903 8.400227 6.616445 2.095774 0.000000 4.520560 4.699594 6.162357 5.845499 7.268347 1.386246 8.583465 9.413783 10.657467 6.622902 5.085788 7.138344 7.401242 4.251506 4.772539 2.858458 3.616244 2.388553 5.104270 9.432630 10.584238 0.000000 4.021471 5.285970 6.999535 6.326665 8.240285 2.382006 9.672641 10.497687 11.701903 7.592335 6.063982 8.251551 8.186578 5.141756 5.804286 3.761327 4.653275 3.434088 5.817024 10.485184 11.647094 1.389812 0.000000 4.019963 4.615307 6.041710 6.166297 7.649155 2.416941 8.524754 9.467471 10.547256 6.878155 5.417144 7.094580 7.738850 4.511924 5.243475 3.251396 4.229822 3.057874 5.199763 9.274659 10.589538 1.393202 2.420884 0.000000 2.726443 5.745038 7.655762 7.055748 9.428608 3.659133 10.614689 11.536241 12.578374 8.663632 7.162608 9.208255 9.194961 6.096354 7.034683 4.751255 5.931008 4.647631 6.531081 11.321127 12.637291 2.406289 1.393355 2.794830 0.000000 2.726427 5.125423 6.781947 6.904342 8.910609 3.680279 9.572435 10.600061 11.503586 8.038108 6.617373 8.179906 8.791297 5.568007 6.574631 4.352063 5.601287 4.372750 5.979280 10.201650 11.662088 2.406635 2.794238 1.391158 2.425179 0.000000 1.757704 5.659904 7.545100 7.308975 9.714832 4.147728 10.556502 11.569979 12.474455 8.848745 7.389454 9.163280 9.456586 6.266772 7.351629 4.982409 6.313328 5.011607 6.591089 11.178800 12.631534 2.762858 2.403436 2.403625 1.391370 1.393269 0.000000 9.961146 4.033591 2.188573 3.930863 3.362772 6.282919 2.057396 3.313473 3.916384 2.201477 2.720703 1.085502 2.938684 3.059032 3.780779 4.251577 4.795620 4.990541 3.078581 2.644192 4.142466 6.825379 7.927437 6.634949 8.757442 7.598884 8.598115 0.000000 10.628799 5.346397 3.799764 5.143544 2.556155 6.207284 2.082285 2.738868 4.203728 2.159853 2.742808 1.091508 3.483997 3.685389 3.179031 4.689572 4.299007 4.946951 4.327312 3.244706 3.897910 7.014672 8.224730 6.915178 9.214898 8.060608 9.129231 1.774589 0.000000 10.831489 4.701922 3.636914 2.859264 2.697861 6.409324 3.960292 4.291407 5.320328 2.157769 2.768171 3.503554 1.089925 3.316986 3.725549 4.496655 4.811314 5.133337 3.409907 4.649060 5.069690 7.220093 7.864226 7.742844 8.919044 8.805436 9.334923 3.869267 4.296590 0.000000 10.573734 3.929172 2.299289 2.387959 3.359709 6.830028 3.115601 3.907980 4.296780 2.211924 3.007602 2.806569 1.085781 3.198784 4.325810 4.560422 5.413271 5.510080 2.683148 3.418229 4.480648 7.413534 8.161210 7.636948 9.041612 8.563276 9.212775 2.772531 3.843348 1.772532 0.000000 12.000994 5.565378 3.874268 3.965193 2.532431 7.625155 2.664254 2.811334 3.649051 2.148997 3.508279 2.866223 1.091270 4.288520 4.488915 5.633647 5.786666 6.271714 4.245483 3.211301 3.370670 8.445038 9.252727 8.766209 10.278477 9.835395 10.532213 3.411399 3.755542 1.765688 1.760311 0.000000 10.053991 5.748044 5.085546 5.220014 2.126462 4.484695 4.553565 4.669400 6.648898 2.628657 2.132656 3.458606 3.914267 3.371058 1.079276 3.833567 2.130880 3.370361 4.721366 5.848911 5.981105 5.710422 6.740438 6.185350 8.007594 7.541789 8.343353 4.126006 3.106660 3.942439 4.698621 4.448408 0.000000 5.691966 2.214436 3.744015 3.356875 5.796137 2.685717 6.686697 7.657794 8.595593 4.801265 3.422636 5.336557 5.276569 2.151187 3.833712 1.079411 3.375286 2.137199 2.593066 7.357271 8.691648 2.564796 3.256018 2.845271 4.018131 3.685683 4.185024 4.872846 5.553031 5.179132 5.075450 6.357673 4.912927 0.000000 12.174367 6.482710 4.913053 5.375054 0.971745 7.113547 2.513460 2.032477 4.124668 1.958671 3.216698 2.450661 2.653830 4.530698 3.505409 5.662555 4.877502 5.810566 5.180110 3.740594 3.231803 8.167426 9.170572 8.472050 10.336005 9.715304 10.568267 3.500529 2.608458 3.152397 3.583925 2.399695 2.951686 6.630663 0.000000 8.401852 5.945895 6.140236 6.017002 4.542759 2.560152 6.707199 7.035735 8.882312 4.662404 3.432842 5.389841 5.832705 3.873556 2.155600 3.379014 1.083080 2.139929 5.381996 7.920850 8.348185 3.912573 4.894903 4.593845 6.209715 5.973214 6.651262 5.701063 4.959679 5.663593 6.396670 6.600497 2.470253 4.266025 5.411307 0.000000 11.945266 5.626267 3.505286 5.211501 4.882522 8.769069 2.135622 3.235195 2.149363 3.965254 5.012749 2.875179 3.882982 5.307457 6.146262 6.588641 7.275937 7.468934 4.781908 1.079281 3.153339 9.227233 10.252065 8.966058 10.976966 9.777659 10.746894 2.542341 3.637124 4.948979 3.433095 3.745026 6.310354 7.058610 4.553906 8.171512 0.000000 15.077910 8.820899 6.748917 7.717912 4.693479 10.602402 3.138245 2.103874 2.151226 4.995962 6.503924 4.478908 4.952842 7.533134 7.101336 8.842850 8.468834 9.258886 7.608145 3.138020 1.079151 11.498134 12.552971 11.552487 13.584873 12.658673 13.621050 5.194116 4.789299 5.751443 5.360198 4.044342 6.617133 9.657427 3.758785 9.043112 4.166567 0.000000 4.887278 5.717661 7.359572 6.412791 8.203440 2.589933 9.906145 10.636459 11.936978 7.670911 6.164914 8.509828 8.182876 5.355954 5.825089 4.043704 4.676104 3.604989 6.094455 10.772082 11.800866 2.139143 1.082790 3.394244 2.161072 3.876836 3.393679 8.290460 8.516638 7.727054 8.243111 9.229147 6.699795 3.681825 9.160941 4.835753 10.613757 12.658585 0.000000 4.881439 4.581748 5.669674 6.135381 7.127269 2.653088 7.830236 8.769083 9.859064 6.377012 4.995397 6.412718 7.379066 4.242379 4.801689 3.174280 3.908938 2.954010 5.017681 8.594237 9.890445 2.147341 3.397160 1.083107 3.877840 2.155149 3.391765 5.961614 6.130035 7.513496 7.307219 8.353963 5.682682 3.026477 7.890050 4.289447 8.310170 10.851355 4.278613 0.000000 2.861844 6.463406 8.451682 7.656575 10.246990 4.534337 11.509326 12.419353 13.443240 9.492892 8.006158 10.120519 9.920778 6.924273 7.893086 5.610580 6.793601 5.532249 7.277790 12.197774 13.507600 3.391562 2.155493 3.876991 1.082203 3.402703 2.148883 9.675360 10.176538 9.564374 9.753633 11.006452 8.857236 4.847959 11.169163 7.043260 11.844832 14.446038 2.502161 4.960021 0.000000 2.860277 5.468978 7.012397 7.412730 9.394144 4.565325 9.762762 10.846662 11.619814 8.466989 7.131013 8.417146 9.254672 6.089844 7.159427 5.008063 6.280666 5.122391 6.388153 10.307280 11.858209 3.392604 3.876436 2.153608 3.402141 1.082249 2.150174 7.755338 8.266309 9.380073 8.961637 10.269120 8.103749 4.359131 10.138702 6.672488 9.815533 12.875403 4.959068 2.493718 4.290517 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4392005 0.0704625 0.0661004 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= 1.07D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 4.72D-07 NBFU= 690 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= 694 694 694 694 694 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79440858030 -1769.79440858018 0.000000000114 -1769.79440858 2 1.763827628560e+03 -9.344004520910e+03 3.218025060800e+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 4.5275 273.85 0.0828 0.000 102 103 0.67181 102 104 -0.10234 -1769.62802620 2 Singlet-A 4.9190 252.05 0.1017 0.000 98 104 -0.13395 101 103 0.10869 102 104 0.56763 102 105 -0.30874 3 Singlet-A 4.9569 250.13 0.1016 0.000 98 104 0.12440 100 103 -0.10543 101 103 -0.33010 101 104 0.15288 102 104 0.36175 102 105 0.42808 4 Singlet-A 5.0889 243.64 0.1034 0.000 101 103 0.56888 102 105 0.38899 5 Singlet-A 5.3141 233.31 0.0432 0.000 100 103 0.15155 100 104 0.12189 101 104 0.35017 101 105 -0.11272 102 106 0.51304 102 107 0.13425 6 Singlet-A 5.4455 227.68 0.0052 0.000 99 103 -0.11942 99 105 -0.10974 100 103 0.11798 101 104 -0.25063 101 105 0.46764 102 105 0.11000 102 106 0.29361 7 Singlet-A 5.5433 223.66 0.0129 0.000 97 103 -0.24008 98 103 -0.10536 99 103 -0.22467 100 103 0.43550 100 104 0.14379 101 104 -0.20328 101 105 -0.24323 101 106 0.13188 8 Singlet-A 5.6274 220.32 0.0067 0.000 97 103 -0.12451 98 103 0.20368 100 103 0.20407 101 104 0.27599 101 105 0.21352 102 106 -0.24067 102 107 0.42378 102 108 0.10257 9 Singlet-A 5.6942 217.74 0.0035 0.000 98 103 -0.38054 100 103 -0.18140 101 104 -0.20035 101 105 -0.14044 102 107 0.42925 102 108 0.19234 10 Singlet-A 5.7417 215.94 0.0179 0.000 97 103 0.14017 99 103 0.50277 100 103 0.19286 101 104 -0.14956 101 106 0.25581 101 107 0.13680 102 107 0.14622 102 108 -0.15429 PT50911.800S Thu Aug 26 21:36:49 2021 GINC-CIBELES2-301 PAULAPLA 26-Aug-2021 0 Electronic spectrum mefentrifluconazole CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7944086 RMSD=4.313e-10 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.0153576626 -3.7616654762 -1.7659944536 0 0.5177178502 -1.9950862963 -1.0798478388 0 2.1520517497 -0.6047662234 -1.3031101632 0 2.0765051516 -1.9385843536 0.4184671239 0 2.6592757539 2.5825625246 1.8710168112 0 -2.9932983199 0.0737611228 1.5549888227 0 4.0219084904 2.6899691937 -0.7708624038 0 4.6282169763 3.582534136 0.0568554307 0 6.0761163312 2.8692101274 -1.5234451877 0 2.515501101 1.5654467793 0.8732707118 0 1.0653949124 1.0396613204 0.9938848182 0 2.6577033271 2.2461224965 -0.5187392571 0 3.611053253 0.5178900356 1.1305838993 0 0.5233583603 -0.1285250905 0.4069657207 0 0.1742152955 1.836188249 1.7300727179 0 -0.8264200172 -0.4586481501 0.5816912527 0 -1.1649122051 1.5188538524 1.8978243834 0 -1.6704353592 0.3625038608 1.3187233792 0 1.3130446002 -1.1557889746 -0.3813304047 0 4.9084260232 2.2727825631 -1.6975299472 0 5.8553772265 3.6547528212 -0.4382794331 0 -3.6549271556 -0.8371557931 0.7461898425 0 -4.1828589836 -1.9785044864 1.3379568885 0 -3.8495898499 -0.5787795931 -0.608933671 0 -4.9146369044 -2.8795365208 0.5671907353 0 -4.5726990713 -1.480005428 -1.3836767988 0 -5.0995568753 -2.6240045656 -0.7879547569 0 2.3864834299 1.5711107194 -1.3244147089 0 1.9964534507 3.1142790986 -0.539765849 0 3.3954618794 -0.005891869 2.0617705364 0 3.7202398094 -0.2085990622 0.3310769097 0 4.5646020391 1.0358647724 1.2459842793 0 0.5621358873 2.732502024 2.1893944376 0 -1.2187211218 -1.3619821919 0.1398586572 0 3.4357639558 3.1173122387 1.6356487649 0 -1.8228088525 2.1561700832 2.4758064988 0 4.6600386005 1.5525481406 -2.4620000096 0 6.6066140414 4.2957194615 -0.0031108948 0 -4.0205334606 -2.1505593693 2.3945941503 0 -3.4359086768 0.3201506279 -1.0492892107 0 -5.3334510687 -3.7720911782 1.013402427 0 -4.7334841566 -1.2945272513 -2.4377207442 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 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/gas/CONF7 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point mefentrifluconazole CONF75 gas 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 2592.4058976188 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 -0.0484746486 0.000000 6.802402 0.000000 8.768515 2.157286 0.000000 8.577514 2.162859 2.179130 0.000000 11.345763 5.852242 4.526745 4.784380 0.000000 5.905275 4.852806 5.924842 5.571725 6.192379 0.000000 11.973328 5.858717 3.825563 5.159710 2.974530 7.840106 0.000000 13.059316 7.021264 5.051177 6.093008 2.857946 8.523109 1.359926 0.000000 13.792429 7.399591 5.245507 6.548496 4.824867 9.977253 2.195058 2.258892 0.000000 10.398048 4.525838 3.094924 3.560590 1.432024 5.747759 2.497396 3.032943 4.485758 0.000000 8.989256 3.716182 3.026739 3.197405 2.385448 4.209607 3.818222 4.476374 5.898434 1.547193 0.000000 10.624083 4.783538 2.999748 4.327577 2.413323 6.399478 1.456579 2.449537 3.617073 1.556031 2.505799 0.000000 10.925775 4.557388 3.051542 2.982652 2.391024 6.632860 2.915858 3.402875 4.318462 1.537472 2.602174 2.572145 0.000000 7.789498 2.386356 2.409109 2.385102 3.749078 3.704828 4.644464 5.544763 6.598941 2.656241 1.415252 3.324351 3.236562 0.000000 9.048164 4.763645 4.366955 4.425825 2.598551 3.629042 4.667800 5.068285 6.817987 2.507794 1.403791 3.375339 3.729498 2.394287 0.000000 6.583815 2.632121 3.527764 3.262488 4.802228 2.434364 5.937127 6.808794 7.946776 3.917961 2.448224 4.545970 4.576689 1.400504 2.754328 0.000000 8.051973 4.903626 5.075233 4.964792 3.969459 2.355594 5.949497 6.419368 8.121640 3.820644 2.453773 4.580512 4.939679 2.790479 1.386400 2.399437 0.000000 6.738146 4.012404 4.735085 4.488322 4.896947 1.374467 6.495094 7.185675 8.623837 4.378078 2.837046 5.065281 5.287122 2.425931 2.396600 1.389197 1.388545 0.000000 7.900213 1.350885 1.362805 1.354739 4.567349 4.879110 4.720120 5.799490 6.339708 3.228785 2.602412 3.660600 3.219927 1.516669 3.834955 2.447596 4.299829 3.754537 0.000000 12.479916 6.154231 4.004179 5.498439 4.229559 8.823368 1.348581 2.207223 1.322699 3.582657 4.851102 2.540868 3.572261 5.424389 5.861043 6.748631 7.097916 7.485210 5.139480 0.000000 14.059887 7.798904 5.710171 6.804360 4.086258 9.751701 2.098339 1.325253 1.357714 4.152124 5.642139 3.495115 4.163920 6.592272 6.347009 7.912447 7.700903 8.400227 6.616445 2.095774 0.000000 4.520560 4.699594 6.162357 5.845499 7.268347 1.386246 8.583465 9.413783 10.657467 6.622902 5.085788 7.138344 7.401242 4.251506 4.772539 2.858458 3.616244 2.388553 5.104270 9.432630 10.584238 0.000000 4.021471 5.285970 6.999535 6.326665 8.240285 2.382006 9.672641 10.497687 11.701903 7.592335 6.063982 8.251551 8.186578 5.141756 5.804286 3.761327 4.653275 3.434088 5.817024 10.485184 11.647094 1.389812 0.000000 4.019963 4.615307 6.041710 6.166297 7.649155 2.416941 8.524754 9.467471 10.547256 6.878155 5.417144 7.094580 7.738850 4.511924 5.243475 3.251396 4.229822 3.057874 5.199763 9.274659 10.589538 1.393202 2.420884 0.000000 2.726443 5.745038 7.655762 7.055748 9.428608 3.659133 10.614689 11.536241 12.578374 8.663632 7.162608 9.208255 9.194961 6.096354 7.034683 4.751255 5.931008 4.647631 6.531081 11.321127 12.637291 2.406289 1.393355 2.794830 0.000000 2.726427 5.125423 6.781947 6.904342 8.910609 3.680279 9.572435 10.600061 11.503586 8.038108 6.617373 8.179906 8.791297 5.568007 6.574631 4.352063 5.601287 4.372750 5.979280 10.201650 11.662088 2.406635 2.794238 1.391158 2.425179 0.000000 1.757704 5.659904 7.545100 7.308975 9.714832 4.147728 10.556502 11.569979 12.474455 8.848745 7.389454 9.163280 9.456586 6.266772 7.351629 4.982409 6.313328 5.011607 6.591089 11.178800 12.631534 2.762858 2.403436 2.403625 1.391370 1.393269 0.000000 9.961146 4.033591 2.188573 3.930863 3.362772 6.282919 2.057396 3.313473 3.916384 2.201477 2.720703 1.085502 2.938684 3.059032 3.780779 4.251577 4.795620 4.990541 3.078581 2.644192 4.142466 6.825379 7.927437 6.634949 8.757442 7.598884 8.598115 0.000000 10.628799 5.346397 3.799764 5.143544 2.556155 6.207284 2.082285 2.738868 4.203728 2.159853 2.742808 1.091508 3.483997 3.685389 3.179031 4.689572 4.299007 4.946951 4.327312 3.244706 3.897910 7.014672 8.224730 6.915178 9.214898 8.060608 9.129231 1.774589 0.000000 10.831489 4.701922 3.636914 2.859264 2.697861 6.409324 3.960292 4.291407 5.320328 2.157769 2.768171 3.503554 1.089925 3.316986 3.725549 4.496655 4.811314 5.133337 3.409907 4.649060 5.069690 7.220093 7.864226 7.742844 8.919044 8.805436 9.334923 3.869267 4.296590 0.000000 10.573734 3.929172 2.299289 2.387959 3.359709 6.830028 3.115601 3.907980 4.296780 2.211924 3.007602 2.806569 1.085781 3.198784 4.325810 4.560422 5.413271 5.510080 2.683148 3.418229 4.480648 7.413534 8.161210 7.636948 9.041612 8.563276 9.212775 2.772531 3.843348 1.772532 0.000000 12.000994 5.565378 3.874268 3.965193 2.532431 7.625155 2.664254 2.811334 3.649051 2.148997 3.508279 2.866223 1.091270 4.288520 4.488915 5.633647 5.786666 6.271714 4.245483 3.211301 3.370670 8.445038 9.252727 8.766209 10.278477 9.835395 10.532213 3.411399 3.755542 1.765688 1.760311 0.000000 10.053991 5.748044 5.085546 5.220014 2.126462 4.484695 4.553565 4.669400 6.648898 2.628657 2.132656 3.458606 3.914267 3.371058 1.079276 3.833567 2.130880 3.370361 4.721366 5.848911 5.981105 5.710422 6.740438 6.185350 8.007594 7.541789 8.343353 4.126006 3.106660 3.942439 4.698621 4.448408 0.000000 5.691966 2.214436 3.744015 3.356875 5.796137 2.685717 6.686697 7.657794 8.595593 4.801265 3.422636 5.336557 5.276569 2.151187 3.833712 1.079411 3.375286 2.137199 2.593066 7.357271 8.691648 2.564796 3.256018 2.845271 4.018131 3.685683 4.185024 4.872846 5.553031 5.179132 5.075450 6.357673 4.912927 0.000000 12.174367 6.482710 4.913053 5.375054 0.971745 7.113547 2.513460 2.032477 4.124668 1.958671 3.216698 2.450661 2.653830 4.530698 3.505409 5.662555 4.877502 5.810566 5.180110 3.740594 3.231803 8.167426 9.170572 8.472050 10.336005 9.715304 10.568267 3.500529 2.608458 3.152397 3.583925 2.399695 2.951686 6.630663 0.000000 8.401852 5.945895 6.140236 6.017002 4.542759 2.560152 6.707199 7.035735 8.882312 4.662404 3.432842 5.389841 5.832705 3.873556 2.155600 3.379014 1.083080 2.139929 5.381996 7.920850 8.348185 3.912573 4.894903 4.593845 6.209715 5.973214 6.651262 5.701063 4.959679 5.663593 6.396670 6.600497 2.470253 4.266025 5.411307 0.000000 11.945266 5.626267 3.505286 5.211501 4.882522 8.769069 2.135622 3.235195 2.149363 3.965254 5.012749 2.875179 3.882982 5.307457 6.146262 6.588641 7.275937 7.468934 4.781908 1.079281 3.153339 9.227233 10.252065 8.966058 10.976966 9.777659 10.746894 2.542341 3.637124 4.948979 3.433095 3.745026 6.310354 7.058610 4.553906 8.171512 0.000000 15.077910 8.820899 6.748917 7.717912 4.693479 10.602402 3.138245 2.103874 2.151226 4.995962 6.503924 4.478908 4.952842 7.533134 7.101336 8.842850 8.468834 9.258886 7.608145 3.138020 1.079151 11.498134 12.552971 11.552487 13.584873 12.658673 13.621050 5.194116 4.789299 5.751443 5.360198 4.044342 6.617133 9.657427 3.758785 9.043112 4.166567 0.000000 4.887278 5.717661 7.359572 6.412791 8.203440 2.589933 9.906145 10.636459 11.936978 7.670911 6.164914 8.509828 8.182876 5.355954 5.825089 4.043704 4.676104 3.604989 6.094455 10.772082 11.800866 2.139143 1.082790 3.394244 2.161072 3.876836 3.393679 8.290460 8.516638 7.727054 8.243111 9.229147 6.699795 3.681825 9.160941 4.835753 10.613757 12.658585 0.000000 4.881439 4.581748 5.669674 6.135381 7.127269 2.653088 7.830236 8.769083 9.859064 6.377012 4.995397 6.412718 7.379066 4.242379 4.801689 3.174280 3.908938 2.954010 5.017681 8.594237 9.890445 2.147341 3.397160 1.083107 3.877840 2.155149 3.391765 5.961614 6.130035 7.513496 7.307219 8.353963 5.682682 3.026477 7.890050 4.289447 8.310170 10.851355 4.278613 0.000000 2.861844 6.463406 8.451682 7.656575 10.246990 4.534337 11.509326 12.419353 13.443240 9.492892 8.006158 10.120519 9.920778 6.924273 7.893086 5.610580 6.793601 5.532249 7.277790 12.197774 13.507600 3.391562 2.155493 3.876991 1.082203 3.402703 2.148883 9.675360 10.176538 9.564374 9.753633 11.006452 8.857236 4.847959 11.169163 7.043260 11.844832 14.446038 2.502161 4.960021 0.000000 2.860277 5.468978 7.012397 7.412730 9.394144 4.565325 9.762762 10.846662 11.619814 8.466989 7.131013 8.417146 9.254672 6.089844 7.159427 5.008063 6.280666 5.122391 6.388153 10.307280 11.858209 3.392604 3.876436 2.153608 3.402141 1.082249 2.150174 7.755338 8.266309 9.380073 8.961637 10.269120 8.103749 4.359131 10.138702 6.672488 9.815533 12.875403 4.959068 2.493718 4.290517 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4392005 0.0704625 0.0661004 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= 1.13D-06 NBF= 1196 NBsUse= 1190 1.00D-06 EigRej= 9.42D-07 NBFU= 1190 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= 1272 1272 1272 1272 1272 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79894719720 -1769.88799531109 -0.089048113889 -1769.88771317657 0.000282134515 -1769.88873482175 -0.001021645173 -1769.88878676790 -0.000051946158 -1769.88879811224 -0.000011344337 -1769.88880003482 -0.000001922584 -1769.88880013036 -0.000000095532 -1769.88880016170 -0.000000031342 -1769.88880016181 -0.000000000115 -1769.88880016240 -0.000000000591 -1769.88880016241 -0.000000000003 -1769.88880016 12 1.763353454890e+03 -9.344222526748e+03 3.218622848725e+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. PT48994.500S Thu Aug 26 22:49:02 2021 GINC-CIBELES2-301 PAULAPLA 26-Aug-2021 0 Single Point mefentrifluconazole CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8888002 RMSD=4.099e-09 Dipole=-0.7990099,0.2240527,0.024857 Quadrupole=-8.0279702,2.3727325,5.6552377,-4.1771272,0.1734011,-3.9206897 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.0153576626 -3.7616654762 -1.7659944536 0 0.5177178502 -1.9950862963 -1.0798478388 0 2.1520517497 -0.6047662234 -1.3031101632 0 2.0765051516 -1.9385843536 0.4184671239 0 2.6592757539 2.5825625246 1.8710168112 0 -2.9932983199 0.0737611228 1.5549888227 0 4.0219084904 2.6899691937 -0.7708624038 0 4.6282169763 3.582534136 0.0568554307 0 6.0761163312 2.8692101274 -1.5234451877 0 2.515501101 1.5654467793 0.8732707118 0 1.0653949124 1.0396613204 0.9938848182 0 2.6577033271 2.2461224965 -0.5187392571 0 3.611053253 0.5178900356 1.1305838993 0 0.5233583603 -0.1285250905 0.4069657207 0 0.1742152955 1.836188249 1.7300727179 0 -0.8264200172 -0.4586481501 0.5816912527 0 -1.1649122051 1.5188538524 1.8978243834 0 -1.6704353592 0.3625038608 1.3187233792 0 1.3130446002 -1.1557889746 -0.3813304047 0 4.9084260232 2.2727825631 -1.6975299472 0 5.8553772265 3.6547528212 -0.4382794331 0 -3.6549271556 -0.8371557931 0.7461898425 0 -4.1828589836 -1.9785044864 1.3379568885 0 -3.8495898499 -0.5787795931 -0.608933671 0 -4.9146369044 -2.8795365208 0.5671907353 0 -4.5726990713 -1.480005428 -1.3836767988 0 -5.0995568753 -2.6240045656 -0.7879547569 0 2.3864834299 1.5711107194 -1.3244147089 0 1.9964534507 3.1142790986 -0.539765849 0 3.3954618794 -0.005891869 2.0617705364 0 3.7202398094 -0.2085990622 0.3310769097 0 4.5646020391 1.0358647724 1.2459842793 0 0.5621358873 2.732502024 2.1893944376 0 -1.2187211218 -1.3619821919 0.1398586572 0 3.4357639558 3.1173122387 1.6356487649 0 -1.8228088525 2.1561700832 2.4758064988 0 4.6600386005 1.5525481406 -2.4620000096 0 6.6066140414 4.2957194615 -0.0031108948 0 -4.0205334606 -2.1505593693 2.3945941503 0 -3.4359086768 0.3201506279 -1.0492892107 0 -5.3334510687 -3.7720911782 1.013402427 0 -4.7334841566 -1.2945272513 -2.4377207442