Gaussian 16 GINC-NIOBIO PAULAPLA Optimization flusilazole CONF43 gas EM64L-G16RevC.01 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 582 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H15F2N3Si)] C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 300.2736063999998 0 1 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2562208/Gau-16587.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2562208/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF43/opt-b3lyp #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 flusilazole CONF43 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 28 19 19 14 14 14 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 27.9769284 18.9984033 18.9984033 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 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 0 1 1 2 2 2 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 (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 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9113 1.8683 1.8766 1.8787 1.3355 1.3351 1.3333 1.4466 1.341 1.3128 1.3117 1.347 1.0931 1.0896 1.3954 1.3988 1.3976 1.3952 1.0912 1.0906 1.0911 1.3867 1.0832 1.3853 1.0849 1.3846 1.0838 1.3872 1.0831 1.3806 1.0817 1.3827 1.0818 1.3821 1.0816 1.3805 1.0817 1.0795 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 109.0868 107.6987 107.3791 110.5508 111.5789 110.407 121.0101 109.621 129.2538 102.8164 102.5876 112.2072 111.7813 109.9257 109.4204 106.6353 106.5906 121.0016 121.3258 117.6503 120.3188 122.098 117.5598 110.7838 111.3019 112.3131 106.8841 107.3356 107.9762 121.7574 120.2016 118.041 121.8716 120.293 117.8354 121.5888 120.5663 117.8439 121.6519 119.9353 118.4128 118.4893 121.2597 120.2509 118.4326 121.3585 120.2088 118.6411 121.0686 120.2897 118.6678 121.1665 120.1656 110.1622 123.2661 126.5717 119.084 119.0429 121.8729 118.9793 119.2054 121.8153 114.8116 121.7219 123.4662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 51.1967 174.5553 -67.286 -68.8255 54.5331 172.6918 172.2672 -64.3742 53.7845 114.3426 -63.8976 -127.4098 54.3499 -4.1303 177.6294 -48.5778 133.2237 -167.6695 14.132 68.3746 -109.8239 60.2832 179.0616 -59.7344 179.7719 -61.4497 59.7543 -56.8669 61.9115 -176.8845 176.7336 0.2886 -105.7069 129.6195 14.7016 69.9675 -54.7061 -169.6241 -0.3714 179.64 -176.4361 3.5753 -0.1222 179.6948 0.2728 -179.7392 -0.092 -179.9054 -178.2992 1.7625 0.0038 -179.9345 178.2527 -2.1274 -0.0445 179.5754 -178.6529 1.2941 -0.3744 179.5726 178.5166 -1.5187 0.2708 -179.7645 0.1102 179.98 -179.9502 -0.0805 0.2179 -179.8853 -179.7303 0.1665 -0.0303 -179.7339 -179.6602 0.6362 -0.0161 179.8902 -179.9813 -0.075 179.9448 -0.1898 0.0737 179.9391 -179.9698 0.0539 0.1323 -179.8441 -179.9836 0.1509 -0.2777 179.8569 179.8711 -0.1526 -0.0361 179.9401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 604 A 582 A 926 604 1887.5857056332 37 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= 582 RedAO= T EigKep= 1.01D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.46D-07 NBFU= 581 Berny optimization. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00277 0.00671 0.01070 0.01133 0.01652 0.01730 0.01761 0.02120 0.02147 0.02194 0.02198 0.02210 0.02218 0.02254 0.02262 0.02296 0.02301 0.02301 0.02309 0.02317 0.02323 0.02335 0.02340 0.02575 0.02619 0.02838 0.04175 0.05422 0.05622 0.05771 0.05890 0.05958 0.06064 0.06692 0.09732 0.11986 0.13743 0.15681 0.15885 0.15959 0.15996 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16014 0.16041 0.16075 0.16161 0.19032 0.19965 0.20805 0.21028 0.21556 0.22002 0.22007 0.22349 0.22986 0.23159 0.23911 0.23999 0.24746 0.24959 0.24993 0.25003 0.25045 0.34292 0.34471 0.34674 0.34727 0.34836 0.35086 0.35440 0.35577 0.35614 0.35684 0.35781 0.35788 0.35797 0.35892 0.36134 0.36380 0.40097 0.42670 0.42972 0.43133 0.43162 0.46518 0.46693 0.46992 0.47789 0.48035 0.48664 0.48695 0.48780 0.49023 0.54188 0.57377 0.58226 0.58669 0.65804 0.69828 -4.39170033e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.62606 3.54669 3.56444 3.55334 2.55915 2.55767 2.56426 2.76253 2.55499 2.50349 2.50259 2.56991 2.06787 2.06119 2.65300 2.65867 2.65679 2.65186 2.06708 2.06602 2.06688 2.63429 2.04984 2.63127 2.05274 2.62965 2.04867 2.63475 2.04863 2.61761 2.04631 2.62166 2.04643 2.62022 2.04615 2.61740 2.04639 2.03851 2.03931 1.90722 1.86421 1.87371 1.92640 1.95261 1.93660 2.10925 1.90959 2.26151 1.79193 1.79304 1.97063 1.93788 1.91970 1.90246 1.85431 1.87467 2.11528 2.11211 2.05574 2.09461 2.13466 2.05389 1.92831 1.93622 1.94843 1.87470 1.88316 1.89051 2.12274 2.09790 2.06254 2.12521 2.09922 2.05875 2.12073 2.10311 2.05935 2.12188 2.09194 2.06935 2.06431 2.12889 2.08999 2.06320 2.13064 2.08934 2.06650 2.12564 2.09103 2.06699 2.12723 2.08896 1.92515 2.14595 2.21204 2.07339 2.07345 2.13635 2.07199 2.07602 2.13518 2.00505 2.12315 2.15498 0.92700 3.06968 -1.14091 -1.15698 0.98570 3.05829 3.04799 -1.09251 0.98008 2.10577 -1.02422 -2.13231 1.02088 0.03323 -3.09676 -0.93632 2.19880 -3.00785 0.12727 1.10061 -2.04747 1.04017 3.11729 -1.05550 3.13247 -1.07360 1.03679 -0.99090 1.08622 -3.08658 3.07250 0.00446 -1.87378 2.24710 0.23185 1.17777 -0.98454 -2.99978 -0.00480 3.12681 -3.06446 0.06716 -0.00284 3.13592 0.00283 -3.12831 0.00008 -3.13862 -3.13069 0.00996 -0.00033 3.14031 3.12927 -0.01108 -0.00110 -3.14145 3.13092 -0.00812 -0.00449 3.13966 -3.13065 0.00484 0.00461 3.14010 0.00128 -3.14154 -3.13939 0.00098 0.00095 -3.14006 3.14005 -0.00097 0.00154 -3.13566 -3.14127 0.00472 -0.00120 3.13655 -3.13676 0.00098 3.14138 -0.00084 0.00099 -3.14123 -3.13893 0.00271 0.00209 -3.13945 3.14042 -0.00054 -0.00548 3.13674 3.13905 -0.00259 0.00122 -3.14043 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00003 -0.00005 -0.00004 -0.00005 0.00000 0.00000 0.00005 0.00006 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.62603 3.54670 3.56443 3.55336 2.55919 2.55770 2.56432 2.76250 2.55493 2.50343 2.50259 2.56991 2.06787 2.06120 2.65300 2.65867 2.65679 2.65186 2.06708 2.06602 2.06688 2.63431 2.04984 2.63129 2.05275 2.62967 2.04867 2.63477 2.04864 2.61760 2.04630 2.62165 2.04642 2.62021 2.04615 2.61739 2.04639 2.03852 2.03932 1.90718 1.86428 1.87371 1.92644 1.95257 1.93657 2.10916 1.90956 2.26164 1.79194 1.79304 1.97065 1.93798 1.91957 1.90254 1.85427 1.87461 2.11525 2.11214 2.05574 2.09458 2.13468 2.05391 1.92833 1.93621 1.94848 1.87468 1.88313 1.89051 2.12274 2.09790 2.06254 2.12521 2.09921 2.05876 2.12073 2.10311 2.05935 2.12187 2.09194 2.06936 2.06430 2.12888 2.09001 2.06319 2.13064 2.08936 2.06649 2.12563 2.09105 2.06698 2.12722 2.08897 1.92517 2.14600 2.21196 2.07338 2.07344 2.13637 2.07198 2.07601 2.13520 2.00505 2.12317 2.15496 0.92734 3.07022 -1.14045 -1.15671 0.98617 3.05868 3.04826 -1.09204 0.98047 2.10582 -1.02419 -2.13217 1.02100 0.03332 -3.09669 -0.93636 2.19871 -3.00791 0.12715 1.10059 -2.04753 1.03945 3.11654 -1.05623 3.13168 -1.07441 1.03600 -0.99169 1.08540 -3.08737 3.07249 0.00434 -1.87434 2.24634 0.23113 1.17735 -0.98517 -3.00037 -0.00474 3.12694 -3.06451 0.06717 -0.00269 3.13597 0.00286 -3.12835 -0.00003 -3.13863 -3.13069 0.00996 -0.00032 3.14033 3.12926 -0.01111 -0.00113 -3.14150 3.13088 -0.00816 -0.00449 3.13966 -3.13060 0.00490 0.00461 3.14011 0.00129 -3.14153 -3.13938 0.00098 0.00094 -3.14007 3.14004 -0.00097 0.00155 -3.13565 -3.14123 0.00475 -0.00120 3.13655 -3.13677 0.00098 3.14137 -0.00086 0.00098 -3.14125 -3.13892 0.00273 0.00211 -3.13944 3.14042 -0.00053 -0.00548 3.13676 3.13904 -0.00260 0.00120 -3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001606 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.195869e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9188 1.8768 1.8862 1.8803 1.3542 1.3535 1.3569 1.4619 1.352 1.3248 1.3243 1.3599 1.0943 1.0907 1.4039 1.4069 1.4059 1.4033 1.0939 1.0933 1.0937 1.394 1.0847 1.3924 1.0863 1.3916 1.0841 1.3943 1.0841 1.3852 1.0829 1.3873 1.0829 1.3866 1.0828 1.3851 1.0829 1.0787 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 109.2755 106.8112 107.3558 110.3743 111.8761 110.959 120.8509 109.4112 129.575 102.6702 102.7337 112.9088 111.0322 109.9905 109.0027 106.2442 107.4105 121.1965 121.0149 117.7854 120.0126 122.307 117.6794 110.484 110.9374 111.637 107.4127 107.8973 108.318 121.624 120.2009 118.1751 121.7658 120.2764 117.9576 121.5087 120.4991 117.9922 121.5747 119.8594 118.565 118.2762 121.9763 119.7475 118.2127 122.0769 119.7104 118.4018 121.7903 119.8075 118.4299 121.8813 119.6885 110.303 122.9539 126.7403 118.7962 118.7999 122.4038 118.716 118.9471 122.3368 114.8811 121.6476 123.4711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 53.113 175.8796 -65.3694 -66.2902 56.4764 175.2274 174.637 -62.5964 56.1546 120.6516 -58.6837 -122.1726 58.4921 1.9037 -177.4316 -53.6471 125.9817 -172.3371 7.2918 63.06 -117.3111 59.5974 178.6075 -60.4758 179.4771 -61.5127 59.4039 -56.7746 62.2355 -176.8478 176.0415 0.2557 -107.3598 128.7492 13.2841 67.4813 -56.4097 -171.8748 -0.2751 179.1532 -175.5803 3.848 -0.1626 179.6748 0.1623 -179.2391 0.0047 -179.8294 -179.3752 0.5706 -0.0192 179.9266 179.294 -0.6348 -0.0633 -179.9921 179.3885 -0.4651 -0.2572 179.8891 -179.373 0.2773 0.2641 179.9144 0.0733 -179.9969 -179.8735 0.0563 0.0545 -179.9122 179.9114 -0.0553 0.088 -179.6602 -179.9816 0.2703 -0.0687 179.711 -179.7233 0.0564 179.9881 -0.048 0.0567 -179.9794 -179.8476 0.1553 0.12 -179.8771 179.9328 -0.0311 -0.3139 179.7222 179.8543 -0.1486 0.0696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0382167191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 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4.528525 1.084108 3.254576 3.875113 5.379136 2.127869 4.349228 2.771908 3.360383 5.274191 3.020974 4.266493 3.885625 5.483534 5.184485 5.159672 4.311857 5.052550 0.000000 3.022761 5.519321 4.491285 4.487708 5.292881 4.984288 4.452622 2.821237 2.158552 4.356581 3.711723 3.393368 2.821984 1.084089 4.427556 3.875412 3.705191 2.136502 4.283393 4.396785 3.365239 5.500057 5.002743 5.246205 4.932577 4.236562 5.156119 4.256854 4.306320 2.777292 0.000000 5.038789 2.586590 9.729493 6.597431 6.500229 7.742068 6.225337 3.431954 6.244972 5.279747 2.171317 7.571169 3.873862 6.174572 1.082859 8.623798 3.400073 7.415219 7.355008 2.140046 8.525659 7.211901 7.194867 6.037064 6.372491 5.031702 5.025782 2.479914 7.926587 4.957475 5.327352 0.000000 5.031810 10.257698 2.586100 5.728903 7.064728 6.279720 5.404211 6.512017 3.434495 5.612286 7.579366 2.170958 6.878946 3.874089 8.767297 1.082924 8.161753 3.399604 5.179474 8.994774 2.141630 7.274129 4.861877 6.418419 5.115089 5.822553 6.622366 7.644161 2.477119 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8.846911 3.133578 2.102360 2.152399 4.480263 5.246628 6.183057 7.221219 6.305000 6.825637 4.355675 6.474288 6.603973 7.636359 4.755628 7.320837 3.139058 5.899035 7.838130 1.079158 5.132477 4.576677 7.662964 7.990060 7.269470 7.125075 6.948755 3.680714 6.310977 7.569909 8.309986 4.506176 7.791597 4.167689 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3275370 0.1795876 0.1561606 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= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.7422131043 37 37 37 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 -0.0382554678 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.6578704537 37 37 37 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 -0.0384011115 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.7846263558 37 37 37 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 -0.0384056879 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.8531148950 37 37 37 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 -0.0384136344 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.7760148032 37 37 37 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 -0.0384040835 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.4953174965 37 37 37 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 -0.0383819922 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.0613126470 37 37 37 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 -0.0383601451 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.6133425295 37 37 37 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 -0.0383453606 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.4537145783 37 37 37 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 -0.0383388037 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.4403198322 37 37 37 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 -0.0383386210 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.4330456396 37 37 37 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 -0.0383374151 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.4354817202 37 37 37 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 -0.0383372451 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= 582 RedAO= T EigKep= 1.11D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.95D-07 NBFU= 581 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= 598 596 596 597 598 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1271.96133401555 -1272.18087672703 -0.219542711484 -1272.45664998951 -0.275773262480 -1272.48703162609 -0.030381636575 -1272.50321358714 -0.016181961050 -1272.50388784557 -0.000674258436 -1272.50399948864 -0.000111643063 -1272.50400758541 -0.000008096771 -1272.50400814453 -0.000000559123 -1272.50400827514 -0.000000130605 -1272.50400828308 -0.000000007941 -1272.50400828407 -0.000000000994 -1272.50400828384 0.000000000235 -1272.50400828430 -0.000000000465 -1272.50400828418 0.000000000121 -1272.50400828 15 1.268646156849e+03 -6.760810710766e+03 2.332113056718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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. -5.08039017e-01 -6.89815492e-01 1.44937741e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 9 9 7 7 7 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 0.000388483 0.000903619 0.004305534 0.012263905 -0.002659991 -0.006383895 -0.009563926 -0.009751254 -0.002365986 -0.006041141 -0.002648361 0.010708157 0.014799837 0.012175013 0.002680262 -0.004734129 -0.004571288 -0.013872341 -0.000275941 0.000851389 0.008046575 -0.003937043 0.001009155 0.001556600 0.002934442 0.003175298 0.000584420 -0.000166417 0.000297714 0.001054143 0.000507166 0.000823380 0.005738777 -0.001827504 0.004921846 0.002228738 -0.004957330 -0.000477965 -0.003297799 0.005321465 -0.001687103 -0.001465587 0.004558369 0.000009238 0.003143188 -0.005211175 0.001240195 0.001436660 -0.000439642 -0.000735310 -0.005462073 0.002019235 -0.004757604 -0.002197564 -0.013090897 -0.009722192 0.005409310 -0.007027680 0.001475163 0.003595690 0.005285438 0.005612517 0.001243523 0.007566563 0.005578583 -0.015578710 -0.001072052 -0.000657050 0.000122083 0.001215697 0.000194536 0.000036521 -0.002163401 0.000435896 0.000043733 0.000888320 -0.001931553 0.000062049 0.001474592 0.001482609 -0.000364400 -0.000000348 0.000247457 0.001121952 -0.000306524 0.000979987 0.000323100 -0.000852102 0.000623826 -0.000199781 0.000903367 0.000045566 -0.000377469 0.001441412 -0.000314958 -0.000525351 -0.001188226 -0.000969951 -0.000196121 0.001267751 -0.000313058 -0.000889384 -0.000929226 -0.001194503 -0.000384622 0.000586189 0.000086887 0.000523431 0.000362472 0.000222267 -0.000403365 0.015578710 0.004577650 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.50659385773 -1272.50659446854 -0.000000610808 -1272.50659446788 0.000000000656 -1272.50659447698 -0.000000009094 -1272.50659447745 -0.000000000477 -1272.50659447752 -0.000000000069 -1272.50659447751 0.000000000010 -1272.50659447766 -0.000000000144 -1272.50659447759 0.000000000065 -1272.50659448 9 1.268093331714e+03 -6.742050887983e+03 2.323053817316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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) PT79761.800S Thu Jul 22 00:00:36 2021 -4.36418889e-01 -7.53604372e-01 1.50883063e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1272.5065945 3.146E-9 1.09E-5 -2.1052272,-1.4960761,3.6013033,-4.6531778,-2.0028558,5.4147984 C01 [X(C16H15F2N3Si1)] -0.1672563 0.0754865 1.7324197 -0.000013134 0.000006166 -0.000004127 -0.000008905 0.000001294 0.000004310 0.000008630 0.000009099 0.000002168 -0.000042751 -0.000042764 0.000019517 0.000013362 0.000022393 -0.000034227 -0.000010441 -0.000011831 -0.000014534 0.000007388 -0.000004783 -0.000025440 -0.000000956 0.000005800 0.000008928 0.000014209 -0.000004298 -0.000005845 -0.000001539 -0.000001969 -0.000011521 -0.000008028 0.000000969 0.000009313 0.000000659 0.000013028 0.000002879 -0.000004954 0.000000547 -0.000000327 0.000005392 0.000003737 0.000002654 0.000007573 -0.000002644 -0.000005334 -0.000005554 -0.000003911 -0.000000646 0.000003443 -0.000002564 -0.000004531 -0.000004453 -0.000004040 -0.000000601 0.000022453 0.000017272 0.000019960 0.000023209 -0.000005171 -0.000007766 -0.000019838 -0.000019263 -0.000005240 0.000013667 0.000008683 0.000032845 0.000001683 0.000007936 0.000008229 0.000000366 0.000000828 0.000003641 0.000002741 0.000006146 0.000007881 -0.000003610 -0.000001380 0.000005222 0.000004548 -0.000000003 0.000000629 0.000002165 0.000000507 0.000000268 -0.000000725 0.000001494 0.000000648 -0.000001822 -0.000001043 -0.000001989 0.000002153 -0.000000917 -0.000000479 -0.000002019 -0.000000061 0.000003899 0.000000570 0.000003753 0.000001980 -0.000002898 0.000000324 -0.000000322 0.000002841 0.000000435 0.000000474 -0.000005797 -0.000001664 -0.000009131 0.000000374 -0.000002103 -0.000003385 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-NIOBIO PAULAPLA Optimization flusilazole CONF43 gas EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] 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 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization flusilazole CONF43 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 28 19 19 14 14 14 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 27.9769284 18.9984033 18.9984033 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 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 0 1 1 2 2 2 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 12.2500000 6.7500000 6.7500000 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 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/flusilazole/gas/CONF43/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 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9188 1.8768 1.8862 1.8803 1.3542 1.3535 1.3569 1.4619 1.352 1.3248 1.3243 1.3599 1.0943 1.0907 1.4039 1.4069 1.4059 1.4033 1.0939 1.0933 1.0937 1.394 1.0847 1.3924 1.0863 1.3916 1.0841 1.3943 1.0841 1.3852 1.0829 1.3873 1.0829 1.3866 1.0828 1.3851 1.0829 1.0787 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 109.2755 106.8112 107.3558 110.3743 111.8761 110.959 120.8509 109.4112 129.575 102.6702 102.7337 112.9088 111.0322 109.9905 109.0027 106.2442 107.4105 121.1965 121.0149 117.7854 120.0126 122.307 117.6794 110.484 110.9374 111.637 107.4127 107.8973 108.318 121.624 120.2009 118.1751 121.7658 120.2764 117.9576 121.5087 120.4991 117.9922 121.5747 119.8594 118.565 118.2762 121.9763 119.7475 118.2127 122.0769 119.7104 118.4018 121.7903 119.8075 118.4299 121.8813 119.6885 110.303 122.9539 126.7403 118.7962 118.7999 122.4038 118.716 118.9471 122.3368 114.8811 121.6476 123.4711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 53.113 175.8796 -65.3694 -66.2902 56.4764 175.2274 174.637 -62.5964 56.1546 120.6516 -58.6837 -122.1726 58.4921 1.9037 -177.4316 -53.6471 125.9817 -172.3371 7.2918 63.06 -117.3111 59.5974 178.6075 -60.4758 179.4771 -61.5127 59.4039 -56.7746 62.2355 -176.8478 176.0415 0.2557 -107.3598 128.7492 13.2841 67.4813 -56.4097 -171.8748 -0.2751 179.1532 -175.5803 3.848 -0.1626 179.6748 0.1623 -179.2391 0.0047 -179.8294 -179.3752 0.5706 -0.0192 179.9266 179.294 -0.6348 -0.0633 -179.9921 179.3885 -0.4651 -0.2572 179.8891 -179.373 0.2773 0.2641 179.9144 0.0733 -179.9969 -179.8735 0.0563 0.0545 -179.9122 179.9114 -0.0553 0.088 -179.6602 -179.9816 0.2703 -0.0687 179.711 -179.7233 0.0564 179.9881 -0.048 0.0567 -179.9794 -179.8476 0.1553 0.12 -179.8771 179.9328 -0.0311 -0.3139 179.7222 179.8543 -0.1486 0.0696 -179.9332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00135 0.00245 0.00418 0.00701 0.00891 0.00975 0.01074 0.01698 0.01712 0.01754 0.01762 0.02045 0.02081 0.02213 0.02265 0.02321 0.02466 0.02505 0.02565 0.02670 0.02761 0.02858 0.02869 0.03107 0.03376 0.03406 0.03578 0.03664 0.03865 0.04026 0.04175 0.05170 0.05734 0.06769 0.07254 0.08500 0.09032 0.10240 0.10401 0.10416 0.10860 0.10882 0.10942 0.11031 0.11608 0.11686 0.11978 0.12110 0.12235 0.12820 0.13003 0.14576 0.14893 0.15855 0.17287 0.17522 0.17566 0.17651 0.18303 0.18515 0.18536 0.18929 0.21162 0.21666 0.21714 0.22606 0.23405 0.25860 0.26312 0.28796 0.28969 0.31523 0.33142 0.33310 0.33391 0.34029 0.34340 0.34793 0.35363 0.35550 0.35706 0.35766 0.35875 0.35996 0.36033 0.36576 0.36745 0.36818 0.37035 0.37380 0.40582 0.40673 0.40805 0.42366 0.42572 0.46093 0.46188 0.46289 0.46591 0.46702 0.50565 0.50947 0.50989 0.59457 Angle between quadratic step and forces= 78.40 degrees. 1 2 0.00081202 0.00000057 0.00000054 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 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 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 3.62606 3.54669 3.56444 3.55334 2.55915 2.55767 2.56426 2.76253 2.55499 2.50349 2.50259 2.56991 2.06787 2.06119 2.65300 2.65867 2.65679 2.65186 2.06708 2.06602 2.06688 2.63429 2.04984 2.63127 2.05274 2.62965 2.04867 2.63475 2.04863 2.61761 2.04631 2.62166 2.04643 2.62022 2.04615 2.61740 2.04639 2.03851 2.03931 1.90722 1.86421 1.87371 1.92640 1.95261 1.93660 2.10925 1.90959 2.26151 1.79193 1.79304 1.97063 1.93788 1.91970 1.90246 1.85431 1.87467 2.11528 2.11211 2.05574 2.09461 2.13466 2.05389 1.92831 1.93622 1.94843 1.87470 1.88316 1.89051 2.12274 2.09790 2.06254 2.12521 2.09922 2.05875 2.12073 2.10311 2.05935 2.12188 2.09194 2.06935 2.06431 2.12889 2.08999 2.06320 2.13064 2.08934 2.06650 2.12564 2.09103 2.06699 2.12723 2.08896 1.92515 2.14595 2.21204 2.07339 2.07345 2.13635 2.07199 2.07602 2.13518 2.00505 2.12315 2.15498 0.92700 3.06968 -1.14091 -1.15698 0.98570 3.05829 3.04799 -1.09251 0.98008 2.10577 -1.02422 -2.13231 1.02088 0.03323 -3.09676 -0.93632 2.19880 -3.00785 0.12727 1.10061 -2.04747 1.04017 3.11729 -1.05550 3.13247 -1.07360 1.03679 -0.99090 1.08622 -3.08658 3.07250 0.00446 -1.87378 2.24710 0.23185 1.17777 -0.98454 -2.99978 -0.00480 3.12681 -3.06446 0.06716 -0.00284 3.13592 0.00283 -3.12831 0.00008 -3.13862 -3.13069 0.00996 -0.00033 3.14031 3.12927 -0.01108 -0.00110 -3.14145 3.13092 -0.00812 -0.00449 3.13966 -3.13065 0.00484 0.00461 3.14010 0.00128 -3.14154 -3.13939 0.00098 0.00095 -3.14006 3.14005 -0.00097 0.00154 -3.13566 -3.14127 0.00472 -0.00120 3.13655 -3.13676 0.00098 3.14138 -0.00084 0.00099 -3.14123 -3.13893 0.00271 0.00209 -3.13945 3.14042 -0.00054 -0.00548 3.13674 3.13905 -0.00259 0.00122 -3.14043 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -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 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 -0.00003 0.00001 -0.00004 -0.00005 0.00014 -0.00006 -0.00006 -0.00007 0.00002 0.00004 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00003 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00005 0.00011 -0.00006 -0.00006 -0.00016 0.00013 -0.00014 -0.00003 0.00018 -0.00001 -0.00003 0.00013 0.00004 -0.00017 0.00014 -0.00004 -0.00011 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00021 0.00003 -0.00012 -0.00001 -0.00008 -0.00003 0.00001 0.00002 -0.00003 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00004 0.00009 -0.00013 0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00042 0.00072 0.00050 0.00040 0.00071 0.00048 0.00022 0.00052 0.00030 0.00062 0.00040 0.00074 0.00053 0.00075 0.00054 0.00025 0.00025 0.00016 0.00016 0.00032 0.00032 -0.00212 -0.00198 -0.00208 -0.00219 -0.00205 -0.00215 -0.00229 -0.00215 -0.00225 -0.00001 -0.00006 -0.00084 -0.00108 -0.00100 -0.00079 -0.00103 -0.00095 0.00005 0.00011 0.00001 0.00007 0.00006 0.00005 -0.00002 -0.00008 -0.00003 -0.00003 -0.00018 -0.00017 0.00003 0.00003 0.00016 0.00013 -0.00005 -0.00007 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00004 -0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00006 0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00004 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0.00016 0.00032 0.00032 -0.00212 -0.00198 -0.00208 -0.00219 -0.00205 -0.00215 -0.00229 -0.00215 -0.00225 -0.00001 -0.00006 -0.00084 -0.00108 -0.00100 -0.00079 -0.00103 -0.00095 0.00005 0.00011 0.00001 0.00007 0.00006 0.00005 -0.00002 -0.00008 -0.00003 -0.00003 -0.00018 -0.00017 0.00003 0.00003 0.00016 0.00013 -0.00005 -0.00007 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00004 -0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00006 0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 3.62600 3.54673 3.56442 3.55335 2.55912 2.55762 2.56440 2.76246 2.55494 2.50342 2.50261 2.56995 2.06789 2.06120 2.65300 2.65868 2.65681 2.65186 2.06709 2.06602 2.06690 2.63432 2.04984 2.63129 2.05275 2.62967 2.04867 2.63477 2.04864 2.61762 2.04631 2.62168 2.04643 2.62024 2.04615 2.61741 2.04640 2.03851 2.03932 1.90727 1.86432 1.87366 1.92633 1.95244 1.93673 2.10910 1.90955 2.26169 1.79192 1.79301 1.97076 1.93791 1.91952 1.90260 1.85427 1.87456 2.11531 2.11210 2.05572 2.09461 2.13467 2.05389 1.92852 1.93626 1.94831 1.87469 1.88309 1.89048 2.12275 2.09792 2.06252 2.12521 2.09922 2.05875 2.12074 2.10311 2.05933 2.12188 2.09194 2.06935 2.06434 2.12883 2.09002 2.06322 2.13060 2.08937 2.06652 2.12560 2.09106 2.06702 2.12719 2.08898 1.92519 2.14604 2.21191 2.07341 2.07347 2.13631 2.07201 2.07603 2.13514 2.00509 2.12317 2.15493 0.92742 3.07040 -1.14041 -1.15658 0.98641 3.05878 3.04821 -1.09199 0.98038 2.10638 -1.02382 -2.13157 1.02141 0.03398 -3.09623 -0.93607 2.19905 -3.00769 0.12742 1.10092 -2.04715 1.03805 3.11531 -1.05758 3.13028 -1.07565 1.03465 -0.99319 1.08406 -3.08883 3.07249 0.00440 -1.87462 2.24601 0.23085 1.17698 -0.98557 -3.00073 -0.00475 3.12693 -3.06444 0.06723 -0.00278 3.13597 0.00282 -3.12839 0.00006 -3.13864 -3.13087 0.00979 -0.00031 3.14035 3.12943 -0.01095 -0.00116 -3.14153 3.13093 -0.00811 -0.00448 3.13967 -3.13065 0.00480 0.00460 3.14006 0.00129 -3.14152 -3.13938 0.00099 0.00094 -3.14007 3.14004 -0.00097 0.00157 -3.13564 -3.14121 0.00476 -0.00120 3.13654 -3.13673 0.00101 3.14137 -0.00087 0.00097 -3.14127 -3.13891 0.00272 0.00211 -3.13944 3.14041 -0.00054 -0.00548 3.13676 3.13903 -0.00260 0.00121 -3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.004893 0.000812 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.480002e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.4354817202 37 37 37 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 -0.0383372451 0.000000 6.017443 0.000000 6.027858 9.953245 0.000000 2.828920 6.689601 6.815633 0.000000 3.761219 6.293826 8.005527 1.356945 0.000000 4.583381 7.107335 6.794529 2.196453 2.262859 0.000000 1.918829 6.883156 6.811589 1.461866 2.452106 3.623053 0.000000 1.876828 4.140678 6.929748 3.426983 3.793957 4.742260 3.095489 0.000000 1.886222 6.912371 4.141986 3.509947 4.695811 4.600149 3.055045 3.089549 0.000000 1.880344 6.942066 6.925555 4.375128 5.232863 6.348173 3.061078 3.112564 3.103365 0.000000 2.867585 3.620515 7.948485 4.685853 4.886235 6.068956 4.173930 1.403905 4.178792 3.349463 0.000000 2.861346 8.305109 3.618708 3.998333 5.325691 5.030065 3.477397 4.397652 1.405914 3.642710 5.467474 0.000000 2.867574 3.620302 6.977475 3.321511 3.417842 3.986015 3.595920 1.406905 3.601308 4.428103 2.406620 4.911525 0.000000 2.890753 6.521247 3.622368 4.311726 5.334919 4.876269 4.186207 3.344287 1.403305 4.165277 4.358206 2.403913 3.506443 0.000000 4.177425 2.357945 8.868786 5.599179 5.536659 6.678316 5.328635 2.442650 5.345958 4.728850 1.394007 6.697348 2.791283 5.272611 0.000000 4.175806 9.197456 2.358145 5.067847 6.382113 5.652806 4.770409 5.527286 2.444698 4.935912 6.599411 1.392408 5.867570 2.791439 7.746799 0.000000 4.174769 2.359183 8.000679 4.505179 4.280323 4.841266 4.881719 2.441757 4.901473 5.550064 2.789170 6.245325 1.391551 4.585499 2.428940 7.125928 0.000000 4.196237 7.607919 2.359006 5.321109 6.390154 5.514542 5.314751 4.723803 2.441750 5.337482 5.704971 2.787021 4.741248 1.394250 6.541487 2.428725 5.711303 0.000000 3.496440 7.153407 5.998204 1.352043 2.211062 1.324315 2.546269 4.078819 3.456296 5.200144 5.454629 3.789637 3.681197 3.991389 6.299771 4.546300 4.827914 4.716993 0.000000 4.663205 1.354246 8.865857 5.493839 5.252669 6.129950 5.589484 2.786433 5.612804 5.641330 2.385675 6.997807 2.386311 5.338986 1.385180 7.946539 1.386561 6.517534 6.008671 0.000000 4.674466 8.861642 1.353458 5.616060 6.826120 5.851738 5.524650 5.627869 2.788532 5.626482 6.667716 2.385347 5.765671 2.387697 7.649138 1.387322 6.868178 1.385066 4.936455 7.709365 0.000000 4.637198 6.560781 7.929160 2.094032 1.324790 1.359940 3.496958 4.530441 5.169414 6.294453 5.705852 5.762763 3.782592 5.559292 6.201466 6.603994 4.473922 6.425383 2.096950 5.648520 6.878043 0.000000 2.527148 7.950789 6.617528 2.091944 3.202607 4.042023 1.094270 4.047574 3.229448 3.290588 5.099351 3.184479 4.595572 4.512930 6.326149 4.419804 5.920722 5.464964 2.853667 6.642601 5.396926 4.120476 0.000000 2.510501 6.823527 7.879516 2.053979 2.478845 4.216957 1.090737 3.339336 4.006193 3.218701 4.154734 4.481012 3.923676 5.110632 5.236286 5.810065 5.050017 6.313799 3.354345 5.586110 6.578684 3.742898 1.761079 0.000000 2.484300 7.999190 6.764605 4.636816 5.634437 6.623301 3.247305 4.053232 3.287176 1.093851 4.428812 3.379752 5.279121 4.511919 5.814317 4.621081 6.488941 5.512074 5.381742 6.682674 5.528013 6.680945 3.100321 3.487384 0.000000 2.490023 6.873665 6.864935 5.236771 6.088209 7.070986 4.027541 3.347013 3.338695 1.093288 3.303065 3.965883 4.699565 4.133610 4.605431 5.103443 5.698065 5.236413 5.945696 5.628877 5.620001 7.079061 4.292596 4.241300 1.762820 0.000000 2.499727 6.846043 7.989453 4.613464 5.242787 6.700737 3.272560 3.341033 4.057611 1.093747 3.304860 4.637091 4.677148 5.094482 4.594676 5.969214 5.669130 6.335290 5.643729 5.604908 6.676329 6.426964 3.603920 3.052240 1.768651 1.772910 0.000000 2.997111 4.486475 8.208212 5.195402 5.512530 6.815837 4.394471 2.163258 4.393778 2.816086 1.084729 5.550631 3.398538 4.751608 2.132567 6.726345 3.873706 6.077389 6.056780 3.361713 6.919706 6.465560 5.187803 4.290831 3.904039 2.613633 2.639845 0.000000 2.979312 8.826674 4.484246 3.941577 5.283425 5.256862 3.186199 4.755895 2.167142 3.421872 5.775316 1.086265 5.404290 3.397690 7.086058 2.130017 6.781826 3.873046 3.948280 7.486925 3.361848 5.869695 2.600307 4.095323 2.891174 3.942707 4.319848 5.737292 0.000000 3.000964 4.483349 6.437286 2.728704 2.926205 2.992110 3.361021 2.168609 3.358716 4.794789 3.399391 4.528525 1.084108 3.254576 3.875113 5.379136 2.127869 4.349228 2.771908 3.360383 5.274191 3.020974 4.266493 3.885625 5.483534 5.184485 5.159672 4.311857 5.052550 0.000000 3.022761 5.519321 4.491285 4.487708 5.292881 4.984288 4.452622 2.821237 2.158552 4.356581 3.711723 3.393368 2.821984 1.084089 4.427556 3.875412 3.705191 2.136502 4.283393 4.396785 3.365239 5.500057 5.002743 5.246205 4.932577 4.236562 5.156119 4.256854 4.306320 2.777292 0.000000 5.038789 2.586590 9.729493 6.597431 6.500229 7.742068 6.225337 3.431954 6.244972 5.279747 2.171317 7.571169 3.873862 6.174572 1.082859 8.623798 3.400073 7.415219 7.355008 2.140046 8.525659 7.211901 7.194867 6.037064 6.372491 5.031702 5.025782 2.479914 7.926587 4.957475 5.327352 0.000000 5.031810 10.257698 2.586100 5.728903 7.064728 6.279720 5.404211 6.512017 3.434495 5.612286 7.579366 2.170958 6.878946 3.874089 8.767297 1.082924 8.161753 3.399604 5.179474 8.994774 2.141630 7.274129 4.861877 6.418419 5.115089 5.822553 6.622366 7.644161 2.477119 6.351049 4.957923 9.633580 0.000000 5.034518 2.589041 8.301224 4.903411 4.528887 4.760511 5.540953 3.430564 5.566633 6.537112 3.871697 6.857737 2.167107 5.120130 3.400193 7.624066 1.082776 6.091017 5.024422 2.141855 7.262845 4.417625 6.557772 5.748682 7.430813 6.718904 6.683136 4.956062 7.443249 2.471078 4.249052 4.276935 8.647012 0.000000 5.061307 7.627544 2.587980 6.118155 7.075615 6.056905 6.233587 5.281999 3.430587 6.226290 6.170082 3.869663 5.125459 2.170598 6.822214 3.399795 5.884556 1.082906 5.439459 6.671348 2.139355 6.984506 6.466420 7.206533 6.485870 6.027784 7.196564 6.618835 4.955493 4.762301 2.484776 7.660247 4.276011 6.142759 0.000000 3.515510 7.720368 5.006265 2.139724 3.238072 2.150953 2.879513 4.397509 2.937387 5.140095 5.789900 2.991932 4.146501 3.468813 6.736932 3.563168 5.373865 3.975019 1.078733 6.531691 3.991714 3.154364 2.905279 3.869860 5.182541 5.806854 5.762355 6.307706 3.245495 3.249776 4.001339 7.786343 4.151743 5.617307 4.762743 0.000000 5.590095 6.628696 8.846911 3.133578 2.102360 2.152399 4.480263 5.246628 6.183057 7.221219 6.305000 6.825637 4.355675 6.474288 6.603973 7.636359 4.755628 7.320837 3.139058 5.899035 7.838130 1.079158 5.132477 4.576677 7.662964 7.990060 7.269470 7.125075 6.948755 3.680714 6.310977 7.569909 8.309986 4.506176 7.791597 4.167689 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3275370 0.1795876 0.1561606 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= 582 RedAO= T EigKep= 1.11D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.95D-07 NBFU= 581 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= 598 596 596 597 598 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50659447751 -1272.50659448 1 1.268093331460e+03 -6.742050886920e+03 2.323053816508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2760376320 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= 820000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.31% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.09D-14 1.00D-09 XBig12= 2.78D+02 6.31D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 7.88D+01 1.20D+00. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 7.95D-01 7.65D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 3.97D-03 5.77D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 9.99D-06 2.30D-04. 108 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 1.49D-08 8.87D-06. 41 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.91D-11 5.22D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 2.72D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 707 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.77 Bohr**3. 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0.000005797 0.000008965 0.000014237 -0.000004299 -0.000005834 -0.000001534 -0.000001964 -0.000011520 -0.000007994 0.000000958 0.000009308 0.000000626 0.000013025 0.000002873 -0.000004951 0.000000550 -0.000000360 0.000005388 0.000003719 0.000002644 0.000007551 -0.000002638 -0.000005336 -0.000005551 -0.000003927 -0.000000652 0.000003452 -0.000002562 -0.000004522 -0.000004451 -0.000004023 -0.000000587 0.000022459 0.000017278 0.000019988 0.000023221 -0.000005171 -0.000007754 -0.000019845 -0.000019278 -0.000005249 0.000013680 0.000008695 0.000032850 0.000001681 0.000007935 0.000008230 0.000000363 0.000000823 0.000003641 0.000002738 0.000006146 0.000007881 -0.000003609 -0.000001383 0.000005223 0.000004545 -0.000000005 0.000000627 0.000002162 0.000000507 0.000000262 -0.000000727 0.000001503 0.000000652 -0.000001829 -0.000001043 -0.000001993 0.000002159 -0.000000915 -0.000000480 -0.000002030 -0.000000059 0.000003893 0.000000568 0.000003755 0.000001982 -0.000002899 0.000000324 -0.000000325 0.000002841 0.000000439 0.000000476 -0.000005805 -0.000001671 -0.000009130 0.000000373 -0.000002104 -0.000003389 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] 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 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF43/opt-b3 #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 flusilazole CONF43 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 28 19 19 14 14 14 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 27.9769284 18.9984033 18.9984033 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 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 0 1 1 2 2 2 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 12.2500000 6.7500000 6.7500000 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 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 604 A 582 A 582 926 604 82 82 1878.4354817202 37 37 37 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 -0.0383372451 0.000000 6.017443 0.000000 6.027858 9.953245 0.000000 2.828920 6.689601 6.815633 0.000000 3.761219 6.293826 8.005527 1.356945 0.000000 4.583381 7.107335 6.794529 2.196453 2.262859 0.000000 1.918829 6.883156 6.811589 1.461866 2.452106 3.623053 0.000000 1.876828 4.140678 6.929748 3.426983 3.793957 4.742260 3.095489 0.000000 1.886222 6.912371 4.141986 3.509947 4.695811 4.600149 3.055045 3.089549 0.000000 1.880344 6.942066 6.925555 4.375128 5.232863 6.348173 3.061078 3.112564 3.103365 0.000000 2.867585 3.620515 7.948485 4.685853 4.886235 6.068956 4.173930 1.403905 4.178792 3.349463 0.000000 2.861346 8.305109 3.618708 3.998333 5.325691 5.030065 3.477397 4.397652 1.405914 3.642710 5.467474 0.000000 2.867574 3.620302 6.977475 3.321511 3.417842 3.986015 3.595920 1.406905 3.601308 4.428103 2.406620 4.911525 0.000000 2.890753 6.521247 3.622368 4.311726 5.334919 4.876269 4.186207 3.344287 1.403305 4.165277 4.358206 2.403913 3.506443 0.000000 4.177425 2.357945 8.868786 5.599179 5.536659 6.678316 5.328635 2.442650 5.345958 4.728850 1.394007 6.697348 2.791283 5.272611 0.000000 4.175806 9.197456 2.358145 5.067847 6.382113 5.652806 4.770409 5.527286 2.444698 4.935912 6.599411 1.392408 5.867570 2.791439 7.746799 0.000000 4.174769 2.359183 8.000679 4.505179 4.280323 4.841266 4.881719 2.441757 4.901473 5.550064 2.789170 6.245325 1.391551 4.585499 2.428940 7.125928 0.000000 4.196237 7.607919 2.359006 5.321109 6.390154 5.514542 5.314751 4.723803 2.441750 5.337482 5.704971 2.787021 4.741248 1.394250 6.541487 2.428725 5.711303 0.000000 3.496440 7.153407 5.998204 1.352043 2.211062 1.324315 2.546269 4.078819 3.456296 5.200144 5.454629 3.789637 3.681197 3.991389 6.299771 4.546300 4.827914 4.716993 0.000000 4.663205 1.354246 8.865857 5.493839 5.252669 6.129950 5.589484 2.786433 5.612804 5.641330 2.385675 6.997807 2.386311 5.338986 1.385180 7.946539 1.386561 6.517534 6.008671 0.000000 4.674466 8.861642 1.353458 5.616060 6.826120 5.851738 5.524650 5.627869 2.788532 5.626482 6.667716 2.385347 5.765671 2.387697 7.649138 1.387322 6.868178 1.385066 4.936455 7.709365 0.000000 4.637198 6.560781 7.929160 2.094032 1.324790 1.359940 3.496958 4.530441 5.169414 6.294453 5.705852 5.762763 3.782592 5.559292 6.201466 6.603994 4.473922 6.425383 2.096950 5.648520 6.878043 0.000000 2.527148 7.950789 6.617528 2.091944 3.202607 4.042023 1.094270 4.047574 3.229448 3.290588 5.099351 3.184479 4.595572 4.512930 6.326149 4.419804 5.920722 5.464964 2.853667 6.642601 5.396926 4.120476 0.000000 2.510501 6.823527 7.879516 2.053979 2.478845 4.216957 1.090737 3.339336 4.006193 3.218701 4.154734 4.481012 3.923676 5.110632 5.236286 5.810065 5.050017 6.313799 3.354345 5.586110 6.578684 3.742898 1.761079 0.000000 2.484300 7.999190 6.764605 4.636816 5.634437 6.623301 3.247305 4.053232 3.287176 1.093851 4.428812 3.379752 5.279121 4.511919 5.814317 4.621081 6.488941 5.512074 5.381742 6.682674 5.528013 6.680945 3.100321 3.487384 0.000000 2.490023 6.873665 6.864935 5.236771 6.088209 7.070986 4.027541 3.347013 3.338695 1.093288 3.303065 3.965883 4.699565 4.133610 4.605431 5.103443 5.698065 5.236413 5.945696 5.628877 5.620001 7.079061 4.292596 4.241300 1.762820 0.000000 2.499727 6.846043 7.989453 4.613464 5.242787 6.700737 3.272560 3.341033 4.057611 1.093747 3.304860 4.637091 4.677148 5.094482 4.594676 5.969214 5.669130 6.335290 5.643729 5.604908 6.676329 6.426964 3.603920 3.052240 1.768651 1.772910 0.000000 2.997111 4.486475 8.208212 5.195402 5.512530 6.815837 4.394471 2.163258 4.393778 2.816086 1.084729 5.550631 3.398538 4.751608 2.132567 6.726345 3.873706 6.077389 6.056780 3.361713 6.919706 6.465560 5.187803 4.290831 3.904039 2.613633 2.639845 0.000000 2.979312 8.826674 4.484246 3.941577 5.283425 5.256862 3.186199 4.755895 2.167142 3.421872 5.775316 1.086265 5.404290 3.397690 7.086058 2.130017 6.781826 3.873046 3.948280 7.486925 3.361848 5.869695 2.600307 4.095323 2.891174 3.942707 4.319848 5.737292 0.000000 3.000964 4.483349 6.437286 2.728704 2.926205 2.992110 3.361021 2.168609 3.358716 4.794789 3.399391 4.528525 1.084108 3.254576 3.875113 5.379136 2.127869 4.349228 2.771908 3.360383 5.274191 3.020974 4.266493 3.885625 5.483534 5.184485 5.159672 4.311857 5.052550 0.000000 3.022761 5.519321 4.491285 4.487708 5.292881 4.984288 4.452622 2.821237 2.158552 4.356581 3.711723 3.393368 2.821984 1.084089 4.427556 3.875412 3.705191 2.136502 4.283393 4.396785 3.365239 5.500057 5.002743 5.246205 4.932577 4.236562 5.156119 4.256854 4.306320 2.777292 0.000000 5.038789 2.586590 9.729493 6.597431 6.500229 7.742068 6.225337 3.431954 6.244972 5.279747 2.171317 7.571169 3.873862 6.174572 1.082859 8.623798 3.400073 7.415219 7.355008 2.140046 8.525659 7.211901 7.194867 6.037064 6.372491 5.031702 5.025782 2.479914 7.926587 4.957475 5.327352 0.000000 5.031810 10.257698 2.586100 5.728903 7.064728 6.279720 5.404211 6.512017 3.434495 5.612286 7.579366 2.170958 6.878946 3.874089 8.767297 1.082924 8.161753 3.399604 5.179474 8.994774 2.141630 7.274129 4.861877 6.418419 5.115089 5.822553 6.622366 7.644161 2.477119 6.351049 4.957923 9.633580 0.000000 5.034518 2.589041 8.301224 4.903411 4.528887 4.760511 5.540953 3.430564 5.566633 6.537112 3.871697 6.857737 2.167107 5.120130 3.400193 7.624066 1.082776 6.091017 5.024422 2.141855 7.262845 4.417625 6.557772 5.748682 7.430813 6.718904 6.683136 4.956062 7.443249 2.471078 4.249052 4.276935 8.647012 0.000000 5.061307 7.627544 2.587980 6.118155 7.075615 6.056905 6.233587 5.281999 3.430587 6.226290 6.170082 3.869663 5.125459 2.170598 6.822214 3.399795 5.884556 1.082906 5.439459 6.671348 2.139355 6.984506 6.466420 7.206533 6.485870 6.027784 7.196564 6.618835 4.955493 4.762301 2.484776 7.660247 4.276011 6.142759 0.000000 3.515510 7.720368 5.006265 2.139724 3.238072 2.150953 2.879513 4.397509 2.937387 5.140095 5.789900 2.991932 4.146501 3.468813 6.736932 3.563168 5.373865 3.975019 1.078733 6.531691 3.991714 3.154364 2.905279 3.869860 5.182541 5.806854 5.762355 6.307706 3.245495 3.249776 4.001339 7.786343 4.151743 5.617307 4.762743 0.000000 5.590095 6.628696 8.846911 3.133578 2.102360 2.152399 4.480263 5.246628 6.183057 7.221219 6.305000 6.825637 4.355675 6.474288 6.603973 7.636359 4.755628 7.320837 3.139058 5.899035 7.838130 1.079158 5.132477 4.576677 7.662964 7.990060 7.269470 7.125075 6.948755 3.680714 6.310977 7.569909 8.309986 4.506176 7.791597 4.167689 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3275370 0.1795876 0.1561606 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= 582 RedAO= T EigKep= 1.11D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.95D-07 NBFU= 581 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= 598 596 596 596 598 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50659447758 -1272.50659448 1 1.268093331974e+03 -6.742050888088e+03 2.323053817161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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. PT802S Thu Jul 22 01:52:32 2021 GINC-NIOBIO PAULAPLA 22-Jul-2021 0 Wavefunction flusilazole CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5065945 RMSD=4.611e-09 Dipole=-0.167257,0.0754867,1.7324193 Quadrupole=-2.1052315,-1.4960786,3.60131,-4.6531808,-2.0028555,5.4147977 PG=C01 [X(C16H15F2N3Si1)] 0 -0.0276001267 0.6101472522 1.3988358139 0 5.2024005365 -0.6630467888 -1.2910884599 0 -4.1835340165 -3.5996965717 0.2410356343 0 -0.8072532076 2.2314394104 -0.784358822 0 0.0566122201 2.9521471999 -1.5430533472 0 -1.3077881771 1.7178736121 -2.8604416793 0 -0.717104977 2.2478338554 0.6746324896 0 1.6021700834 0.2007529518 0.5629366088 0 -1.3063122318 -0.728046418 1.0355615348 0 0.1781299858 0.8587321237 3.2512870844 0 2.7869076319 0.0691258493 1.3045707558 0 -2.6443452645 -0.5470616456 1.4273587447 0 1.6787553047 0.0291705589 -0.8313650934 0 -0.9771760689 -1.9192177891 0.3706973943 0 4.0045116258 -0.2220649208 0.6914613177 0 -3.6204944891 -1.5051699228 1.166666165 0 2.8842576973 -0.2602099074 -1.4633760225 0 -1.937463813 -2.8927393948 0.0986003184 0 -1.6097302907 1.4995870811 -1.5896179815 0 4.0250983295 -0.3802024407 -0.6845079732 0 -3.2422610662 -2.6629406946 0.502461657 0 -0.2856121892 2.6109338455 -2.7765544072 0 -1.7033228169 2.476442816 1.0900109071 0 -0.0553096771 3.0763544532 0.9301462566 0 -0.7822354964 1.1049098664 3.7134597651 0 0.5471203227 -0.052717221 3.7291838018 0 0.8763387013 1.6705904309 3.4741643305 0 2.7730455484 0.1946897747 2.3819191244 0 -2.9453415531 0.3584970128 1.9463356598 0 0.7909205818 0.1212155944 -1.4466437537 0 0.0438799124 -2.0948031396 0.0515361992 0 4.921665882 -0.3248873467 1.2578885859 0 -4.6527775985 -1.3703768622 1.4649063506 0 2.9494002005 -0.3878225946 -2.5366307385 0 -1.6899056392 -3.811626166 -0.4181649987 0 -2.3708564809 0.8348288453 -1.2121946885 0 0.2174976682 3.0223323768 -3.6380730165 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF43/opt-b3 #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 flusilazole CONF43 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 28 19 19 14 14 14 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 27.9769284 18.9984033 18.9984033 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 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 0 1 1 2 2 2 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 12.2500000 6.7500000 6.7500000 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 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 604 A 582 A 582 926 604 82 82 1878.4354817202 37 37 37 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 -0.0383372451 0.000000 6.017443 0.000000 6.027858 9.953245 0.000000 2.828920 6.689601 6.815633 0.000000 3.761219 6.293826 8.005527 1.356945 0.000000 4.583381 7.107335 6.794529 2.196453 2.262859 0.000000 1.918829 6.883156 6.811589 1.461866 2.452106 3.623053 0.000000 1.876828 4.140678 6.929748 3.426983 3.793957 4.742260 3.095489 0.000000 1.886222 6.912371 4.141986 3.509947 4.695811 4.600149 3.055045 3.089549 0.000000 1.880344 6.942066 6.925555 4.375128 5.232863 6.348173 3.061078 3.112564 3.103365 0.000000 2.867585 3.620515 7.948485 4.685853 4.886235 6.068956 4.173930 1.403905 4.178792 3.349463 0.000000 2.861346 8.305109 3.618708 3.998333 5.325691 5.030065 3.477397 4.397652 1.405914 3.642710 5.467474 0.000000 2.867574 3.620302 6.977475 3.321511 3.417842 3.986015 3.595920 1.406905 3.601308 4.428103 2.406620 4.911525 0.000000 2.890753 6.521247 3.622368 4.311726 5.334919 4.876269 4.186207 3.344287 1.403305 4.165277 4.358206 2.403913 3.506443 0.000000 4.177425 2.357945 8.868786 5.599179 5.536659 6.678316 5.328635 2.442650 5.345958 4.728850 1.394007 6.697348 2.791283 5.272611 0.000000 4.175806 9.197456 2.358145 5.067847 6.382113 5.652806 4.770409 5.527286 2.444698 4.935912 6.599411 1.392408 5.867570 2.791439 7.746799 0.000000 4.174769 2.359183 8.000679 4.505179 4.280323 4.841266 4.881719 2.441757 4.901473 5.550064 2.789170 6.245325 1.391551 4.585499 2.428940 7.125928 0.000000 4.196237 7.607919 2.359006 5.321109 6.390154 5.514542 5.314751 4.723803 2.441750 5.337482 5.704971 2.787021 4.741248 1.394250 6.541487 2.428725 5.711303 0.000000 3.496440 7.153407 5.998204 1.352043 2.211062 1.324315 2.546269 4.078819 3.456296 5.200144 5.454629 3.789637 3.681197 3.991389 6.299771 4.546300 4.827914 4.716993 0.000000 4.663205 1.354246 8.865857 5.493839 5.252669 6.129950 5.589484 2.786433 5.612804 5.641330 2.385675 6.997807 2.386311 5.338986 1.385180 7.946539 1.386561 6.517534 6.008671 0.000000 4.674466 8.861642 1.353458 5.616060 6.826120 5.851738 5.524650 5.627869 2.788532 5.626482 6.667716 2.385347 5.765671 2.387697 7.649138 1.387322 6.868178 1.385066 4.936455 7.709365 0.000000 4.637198 6.560781 7.929160 2.094032 1.324790 1.359940 3.496958 4.530441 5.169414 6.294453 5.705852 5.762763 3.782592 5.559292 6.201466 6.603994 4.473922 6.425383 2.096950 5.648520 6.878043 0.000000 2.527148 7.950789 6.617528 2.091944 3.202607 4.042023 1.094270 4.047574 3.229448 3.290588 5.099351 3.184479 4.595572 4.512930 6.326149 4.419804 5.920722 5.464964 2.853667 6.642601 5.396926 4.120476 0.000000 2.510501 6.823527 7.879516 2.053979 2.478845 4.216957 1.090737 3.339336 4.006193 3.218701 4.154734 4.481012 3.923676 5.110632 5.236286 5.810065 5.050017 6.313799 3.354345 5.586110 6.578684 3.742898 1.761079 0.000000 2.484300 7.999190 6.764605 4.636816 5.634437 6.623301 3.247305 4.053232 3.287176 1.093851 4.428812 3.379752 5.279121 4.511919 5.814317 4.621081 6.488941 5.512074 5.381742 6.682674 5.528013 6.680945 3.100321 3.487384 0.000000 2.490023 6.873665 6.864935 5.236771 6.088209 7.070986 4.027541 3.347013 3.338695 1.093288 3.303065 3.965883 4.699565 4.133610 4.605431 5.103443 5.698065 5.236413 5.945696 5.628877 5.620001 7.079061 4.292596 4.241300 1.762820 0.000000 2.499727 6.846043 7.989453 4.613464 5.242787 6.700737 3.272560 3.341033 4.057611 1.093747 3.304860 4.637091 4.677148 5.094482 4.594676 5.969214 5.669130 6.335290 5.643729 5.604908 6.676329 6.426964 3.603920 3.052240 1.768651 1.772910 0.000000 2.997111 4.486475 8.208212 5.195402 5.512530 6.815837 4.394471 2.163258 4.393778 2.816086 1.084729 5.550631 3.398538 4.751608 2.132567 6.726345 3.873706 6.077389 6.056780 3.361713 6.919706 6.465560 5.187803 4.290831 3.904039 2.613633 2.639845 0.000000 2.979312 8.826674 4.484246 3.941577 5.283425 5.256862 3.186199 4.755895 2.167142 3.421872 5.775316 1.086265 5.404290 3.397690 7.086058 2.130017 6.781826 3.873046 3.948280 7.486925 3.361848 5.869695 2.600307 4.095323 2.891174 3.942707 4.319848 5.737292 0.000000 3.000964 4.483349 6.437286 2.728704 2.926205 2.992110 3.361021 2.168609 3.358716 4.794789 3.399391 4.528525 1.084108 3.254576 3.875113 5.379136 2.127869 4.349228 2.771908 3.360383 5.274191 3.020974 4.266493 3.885625 5.483534 5.184485 5.159672 4.311857 5.052550 0.000000 3.022761 5.519321 4.491285 4.487708 5.292881 4.984288 4.452622 2.821237 2.158552 4.356581 3.711723 3.393368 2.821984 1.084089 4.427556 3.875412 3.705191 2.136502 4.283393 4.396785 3.365239 5.500057 5.002743 5.246205 4.932577 4.236562 5.156119 4.256854 4.306320 2.777292 0.000000 5.038789 2.586590 9.729493 6.597431 6.500229 7.742068 6.225337 3.431954 6.244972 5.279747 2.171317 7.571169 3.873862 6.174572 1.082859 8.623798 3.400073 7.415219 7.355008 2.140046 8.525659 7.211901 7.194867 6.037064 6.372491 5.031702 5.025782 2.479914 7.926587 4.957475 5.327352 0.000000 5.031810 10.257698 2.586100 5.728903 7.064728 6.279720 5.404211 6.512017 3.434495 5.612286 7.579366 2.170958 6.878946 3.874089 8.767297 1.082924 8.161753 3.399604 5.179474 8.994774 2.141630 7.274129 4.861877 6.418419 5.115089 5.822553 6.622366 7.644161 2.477119 6.351049 4.957923 9.633580 0.000000 5.034518 2.589041 8.301224 4.903411 4.528887 4.760511 5.540953 3.430564 5.566633 6.537112 3.871697 6.857737 2.167107 5.120130 3.400193 7.624066 1.082776 6.091017 5.024422 2.141855 7.262845 4.417625 6.557772 5.748682 7.430813 6.718904 6.683136 4.956062 7.443249 2.471078 4.249052 4.276935 8.647012 0.000000 5.061307 7.627544 2.587980 6.118155 7.075615 6.056905 6.233587 5.281999 3.430587 6.226290 6.170082 3.869663 5.125459 2.170598 6.822214 3.399795 5.884556 1.082906 5.439459 6.671348 2.139355 6.984506 6.466420 7.206533 6.485870 6.027784 7.196564 6.618835 4.955493 4.762301 2.484776 7.660247 4.276011 6.142759 0.000000 3.515510 7.720368 5.006265 2.139724 3.238072 2.150953 2.879513 4.397509 2.937387 5.140095 5.789900 2.991932 4.146501 3.468813 6.736932 3.563168 5.373865 3.975019 1.078733 6.531691 3.991714 3.154364 2.905279 3.869860 5.182541 5.806854 5.762355 6.307706 3.245495 3.249776 4.001339 7.786343 4.151743 5.617307 4.762743 0.000000 5.590095 6.628696 8.846911 3.133578 2.102360 2.152399 4.480263 5.246628 6.183057 7.221219 6.305000 6.825637 4.355675 6.474288 6.603973 7.636359 4.755628 7.320837 3.139058 5.899035 7.838130 1.079158 5.132477 4.576677 7.662964 7.990060 7.269470 7.125075 6.948755 3.680714 6.310977 7.569909 8.309986 4.506176 7.791597 4.167689 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3275370 0.1795876 0.1561606 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= 582 RedAO= T EigKep= 1.11D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.95D-07 NBFU= 581 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= 598 596 596 596 598 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50659447758 -1272.50659448 1 1.268093331974e+03 -6.742050888088e+03 2.323053817161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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 5.1204 242.14 0.0020 0.000 77 83 -0.11558 77 84 0.17014 78 84 0.11216 79 85 0.16461 81 83 0.22999 81 84 0.11939 81 86 0.12868 82 83 0.51758 82 84 0.13647 82 85 0.10957 -1272.31842168 2 Singlet-A 5.1682 239.90 0.0084 0.000 77 84 0.18612 78 84 0.12824 79 83 0.16571 79 85 -0.22414 80 86 -0.13018 81 83 0.39994 81 84 0.19233 82 83 -0.17401 82 85 -0.17201 82 86 0.23963 3 Singlet-A 5.2377 236.72 0.0083 0.000 79 85 -0.17981 80 83 0.21396 80 86 -0.11494 81 83 -0.12304 81 86 -0.11914 82 83 0.41224 82 84 -0.34344 82 85 -0.15422 82 86 0.18054 4 Singlet-A 5.3859 230.20 0.0096 0.000 80 83 0.19302 82 84 0.58288 82 85 -0.20310 82 86 0.12618 5 Singlet-A 5.5066 225.16 0.0042 0.000 79 83 -0.12241 80 83 0.48570 81 83 0.22383 82 85 -0.16641 82 86 -0.37372 6 Singlet-A 5.5669 222.72 0.0405 0.000 79 85 -0.12468 80 83 0.31403 80 85 0.16930 81 84 -0.14303 81 85 0.10309 82 85 0.48322 82 86 0.24119 7 Singlet-A 5.6435 219.69 0.0211 0.000 78 83 -0.12081 79 83 0.10696 80 83 0.12777 80 84 0.37572 80 86 -0.12172 81 83 -0.20316 81 84 0.32585 81 85 0.22728 82 85 0.15340 82 86 -0.21596 8 Singlet-A 5.6693 218.69 0.0492 0.000 77 83 0.10978 78 83 0.19726 80 83 -0.15131 80 84 0.39905 80 85 0.11502 81 83 0.27387 81 84 -0.15267 81 85 -0.15588 81 86 -0.24664 82 85 0.12821 82 86 -0.13277 9 Singlet-A 5.7331 216.26 0.0033 0.000 79 83 -0.34734 80 84 0.35211 80 85 -0.26446 80 86 0.17242 81 86 0.27303 82 86 0.20363 10 Singlet-A 5.7583 215.32 0.0119 0.000 77 84 0.11819 78 83 0.27418 79 83 0.19500 80 85 -0.13450 80 86 -0.11745 81 84 -0.30311 81 85 0.42817 81 86 0.17867 PT40307.400S Thu Jul 22 02:49:57 2021 GINC-NIOBIO PAULAPLA 22-Jul-2021 0 Electronic spectrum flusilazole CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5065945 RMSD=5.711e-09 PG=C01 [X(C16H15F2N3Si1)] 0 -0.0276001267 0.6101472522 1.3988358139 0 5.2024005365 -0.6630467888 -1.2910884599 0 -4.1835340165 -3.5996965717 0.2410356343 0 -0.8072532076 2.2314394104 -0.784358822 0 0.0566122201 2.9521471999 -1.5430533472 0 -1.3077881771 1.7178736121 -2.8604416793 0 -0.717104977 2.2478338554 0.6746324896 0 1.6021700834 0.2007529518 0.5629366088 0 -1.3063122318 -0.728046418 1.0355615348 0 0.1781299858 0.8587321237 3.2512870844 0 2.7869076319 0.0691258493 1.3045707558 0 -2.6443452645 -0.5470616456 1.4273587447 0 1.6787553047 0.0291705589 -0.8313650934 0 -0.9771760689 -1.9192177891 0.3706973943 0 4.0045116258 -0.2220649208 0.6914613177 0 -3.6204944891 -1.5051699228 1.166666165 0 2.8842576973 -0.2602099074 -1.4633760225 0 -1.937463813 -2.8927393948 0.0986003184 0 -1.6097302907 1.4995870811 -1.5896179815 0 4.0250983295 -0.3802024407 -0.6845079732 0 -3.2422610662 -2.6629406946 0.502461657 0 -0.2856121892 2.6109338455 -2.7765544072 0 -1.7033228169 2.476442816 1.0900109071 0 -0.0553096771 3.0763544532 0.9301462566 0 -0.7822354964 1.1049098664 3.7134597651 0 0.5471203227 -0.052717221 3.7291838018 0 0.8763387013 1.6705904309 3.4741643305 0 2.7730455484 0.1946897747 2.3819191244 0 -2.9453415531 0.3584970128 1.9463356598 0 0.7909205818 0.1212155944 -1.4466437537 0 0.0438799124 -2.0948031396 0.0515361992 0 4.921665882 -0.3248873467 1.2578885859 0 -4.6527775985 -1.3703768622 1.4649063506 0 2.9494002005 -0.3878225946 -2.5366307385 0 -1.6899056392 -3.811626166 -0.4181649987 0 -2.3708564809 0.8348288453 -1.2121946885 0 0.2174976682 3.0223323768 -3.6380730165 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF43/opt-b3 #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 flusilazole CONF43 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 28 19 19 14 14 14 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 27.9769284 18.9984033 18.9984033 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 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 0 1 1 2 2 2 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 12.2500000 6.7500000 6.7500000 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 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 1133 A 1001 A 1001 1455 1133 82 82 1878.4354817202 37 37 37 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 -0.0383372451 0.000000 6.017443 0.000000 6.027858 9.953245 0.000000 2.828920 6.689601 6.815633 0.000000 3.761219 6.293826 8.005527 1.356945 0.000000 4.583381 7.107335 6.794529 2.196453 2.262859 0.000000 1.918829 6.883156 6.811589 1.461866 2.452106 3.623053 0.000000 1.876828 4.140678 6.929748 3.426983 3.793957 4.742260 3.095489 0.000000 1.886222 6.912371 4.141986 3.509947 4.695811 4.600149 3.055045 3.089549 0.000000 1.880344 6.942066 6.925555 4.375128 5.232863 6.348173 3.061078 3.112564 3.103365 0.000000 2.867585 3.620515 7.948485 4.685853 4.886235 6.068956 4.173930 1.403905 4.178792 3.349463 0.000000 2.861346 8.305109 3.618708 3.998333 5.325691 5.030065 3.477397 4.397652 1.405914 3.642710 5.467474 0.000000 2.867574 3.620302 6.977475 3.321511 3.417842 3.986015 3.595920 1.406905 3.601308 4.428103 2.406620 4.911525 0.000000 2.890753 6.521247 3.622368 4.311726 5.334919 4.876269 4.186207 3.344287 1.403305 4.165277 4.358206 2.403913 3.506443 0.000000 4.177425 2.357945 8.868786 5.599179 5.536659 6.678316 5.328635 2.442650 5.345958 4.728850 1.394007 6.697348 2.791283 5.272611 0.000000 4.175806 9.197456 2.358145 5.067847 6.382113 5.652806 4.770409 5.527286 2.444698 4.935912 6.599411 1.392408 5.867570 2.791439 7.746799 0.000000 4.174769 2.359183 8.000679 4.505179 4.280323 4.841266 4.881719 2.441757 4.901473 5.550064 2.789170 6.245325 1.391551 4.585499 2.428940 7.125928 0.000000 4.196237 7.607919 2.359006 5.321109 6.390154 5.514542 5.314751 4.723803 2.441750 5.337482 5.704971 2.787021 4.741248 1.394250 6.541487 2.428725 5.711303 0.000000 3.496440 7.153407 5.998204 1.352043 2.211062 1.324315 2.546269 4.078819 3.456296 5.200144 5.454629 3.789637 3.681197 3.991389 6.299771 4.546300 4.827914 4.716993 0.000000 4.663205 1.354246 8.865857 5.493839 5.252669 6.129950 5.589484 2.786433 5.612804 5.641330 2.385675 6.997807 2.386311 5.338986 1.385180 7.946539 1.386561 6.517534 6.008671 0.000000 4.674466 8.861642 1.353458 5.616060 6.826120 5.851738 5.524650 5.627869 2.788532 5.626482 6.667716 2.385347 5.765671 2.387697 7.649138 1.387322 6.868178 1.385066 4.936455 7.709365 0.000000 4.637198 6.560781 7.929160 2.094032 1.324790 1.359940 3.496958 4.530441 5.169414 6.294453 5.705852 5.762763 3.782592 5.559292 6.201466 6.603994 4.473922 6.425383 2.096950 5.648520 6.878043 0.000000 2.527148 7.950789 6.617528 2.091944 3.202607 4.042023 1.094270 4.047574 3.229448 3.290588 5.099351 3.184479 4.595572 4.512930 6.326149 4.419804 5.920722 5.464964 2.853667 6.642601 5.396926 4.120476 0.000000 2.510501 6.823527 7.879516 2.053979 2.478845 4.216957 1.090737 3.339336 4.006193 3.218701 4.154734 4.481012 3.923676 5.110632 5.236286 5.810065 5.050017 6.313799 3.354345 5.586110 6.578684 3.742898 1.761079 0.000000 2.484300 7.999190 6.764605 4.636816 5.634437 6.623301 3.247305 4.053232 3.287176 1.093851 4.428812 3.379752 5.279121 4.511919 5.814317 4.621081 6.488941 5.512074 5.381742 6.682674 5.528013 6.680945 3.100321 3.487384 0.000000 2.490023 6.873665 6.864935 5.236771 6.088209 7.070986 4.027541 3.347013 3.338695 1.093288 3.303065 3.965883 4.699565 4.133610 4.605431 5.103443 5.698065 5.236413 5.945696 5.628877 5.620001 7.079061 4.292596 4.241300 1.762820 0.000000 2.499727 6.846043 7.989453 4.613464 5.242787 6.700737 3.272560 3.341033 4.057611 1.093747 3.304860 4.637091 4.677148 5.094482 4.594676 5.969214 5.669130 6.335290 5.643729 5.604908 6.676329 6.426964 3.603920 3.052240 1.768651 1.772910 0.000000 2.997111 4.486475 8.208212 5.195402 5.512530 6.815837 4.394471 2.163258 4.393778 2.816086 1.084729 5.550631 3.398538 4.751608 2.132567 6.726345 3.873706 6.077389 6.056780 3.361713 6.919706 6.465560 5.187803 4.290831 3.904039 2.613633 2.639845 0.000000 2.979312 8.826674 4.484246 3.941577 5.283425 5.256862 3.186199 4.755895 2.167142 3.421872 5.775316 1.086265 5.404290 3.397690 7.086058 2.130017 6.781826 3.873046 3.948280 7.486925 3.361848 5.869695 2.600307 4.095323 2.891174 3.942707 4.319848 5.737292 0.000000 3.000964 4.483349 6.437286 2.728704 2.926205 2.992110 3.361021 2.168609 3.358716 4.794789 3.399391 4.528525 1.084108 3.254576 3.875113 5.379136 2.127869 4.349228 2.771908 3.360383 5.274191 3.020974 4.266493 3.885625 5.483534 5.184485 5.159672 4.311857 5.052550 0.000000 3.022761 5.519321 4.491285 4.487708 5.292881 4.984288 4.452622 2.821237 2.158552 4.356581 3.711723 3.393368 2.821984 1.084089 4.427556 3.875412 3.705191 2.136502 4.283393 4.396785 3.365239 5.500057 5.002743 5.246205 4.932577 4.236562 5.156119 4.256854 4.306320 2.777292 0.000000 5.038789 2.586590 9.729493 6.597431 6.500229 7.742068 6.225337 3.431954 6.244972 5.279747 2.171317 7.571169 3.873862 6.174572 1.082859 8.623798 3.400073 7.415219 7.355008 2.140046 8.525659 7.211901 7.194867 6.037064 6.372491 5.031702 5.025782 2.479914 7.926587 4.957475 5.327352 0.000000 5.031810 10.257698 2.586100 5.728903 7.064728 6.279720 5.404211 6.512017 3.434495 5.612286 7.579366 2.170958 6.878946 3.874089 8.767297 1.082924 8.161753 3.399604 5.179474 8.994774 2.141630 7.274129 4.861877 6.418419 5.115089 5.822553 6.622366 7.644161 2.477119 6.351049 4.957923 9.633580 0.000000 5.034518 2.589041 8.301224 4.903411 4.528887 4.760511 5.540953 3.430564 5.566633 6.537112 3.871697 6.857737 2.167107 5.120130 3.400193 7.624066 1.082776 6.091017 5.024422 2.141855 7.262845 4.417625 6.557772 5.748682 7.430813 6.718904 6.683136 4.956062 7.443249 2.471078 4.249052 4.276935 8.647012 0.000000 5.061307 7.627544 2.587980 6.118155 7.075615 6.056905 6.233587 5.281999 3.430587 6.226290 6.170082 3.869663 5.125459 2.170598 6.822214 3.399795 5.884556 1.082906 5.439459 6.671348 2.139355 6.984506 6.466420 7.206533 6.485870 6.027784 7.196564 6.618835 4.955493 4.762301 2.484776 7.660247 4.276011 6.142759 0.000000 3.515510 7.720368 5.006265 2.139724 3.238072 2.150953 2.879513 4.397509 2.937387 5.140095 5.789900 2.991932 4.146501 3.468813 6.736932 3.563168 5.373865 3.975019 1.078733 6.531691 3.991714 3.154364 2.905279 3.869860 5.182541 5.806854 5.762355 6.307706 3.245495 3.249776 4.001339 7.786343 4.151743 5.617307 4.762743 0.000000 5.590095 6.628696 8.846911 3.133578 2.102360 2.152399 4.480263 5.246628 6.183057 7.221219 6.305000 6.825637 4.355675 6.474288 6.603973 7.636359 4.755628 7.320837 3.139058 5.899035 7.838130 1.079158 5.132477 4.576677 7.662964 7.990060 7.269470 7.125075 6.948755 3.680714 6.310977 7.569909 8.309986 4.506176 7.791597 4.167689 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3275370 0.1795876 0.1561606 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= 1001 RedAO= T EigKep= 1.03D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 9.27D-07 NBFU= 997 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= 1113 1113 1113 1113 1113 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.51092677091 -1272.58007868183 -0.069151910920 -1272.58008324524 -0.000004563408 -1272.58043545144 -0.000352206199 -1272.58047671452 -0.000041263077 -1272.58048255180 -0.000005837287 -1272.58048354156 -0.000000989756 -1272.58048361513 -0.000000073568 -1272.58048362552 -0.000000010390 -1272.58048362588 -0.000000000362 -1272.58048362585 0.000000000027 -1272.58048362624 -0.000000000389 -1272.58048363 12 1.267738972023e+03 -6.742213615978e+03 2.323497015854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2757785103 LenY= 2756500281 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. PT39399.700S Thu Jul 22 03:45:46 2021 GINC-NIOBIO PAULAPLA 22-Jul-2021 0 Single Point flusilazole CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5804836 RMSD=4.812e-09 Dipole=-0.1595804,0.0373911,1.6831812 Quadrupole=-1.696898,-1.4940077,3.1909056,-4.2881847,-2.124528,5.3093273 PG=C01 [X(C16H15F2N3Si1)] 0 -0.0276001267 0.6101472522 1.3988358139 0 5.2024005365 -0.6630467888 -1.2910884599 0 -4.1835340165 -3.5996965717 0.2410356343 0 -0.8072532076 2.2314394104 -0.784358822 0 0.0566122201 2.9521471999 -1.5430533472 0 -1.3077881771 1.7178736121 -2.8604416793 0 -0.717104977 2.2478338554 0.6746324896 0 1.6021700834 0.2007529518 0.5629366088 0 -1.3063122318 -0.728046418 1.0355615348 0 0.1781299858 0.8587321237 3.2512870844 0 2.7869076319 0.0691258493 1.3045707558 0 -2.6443452645 -0.5470616456 1.4273587447 0 1.6787553047 0.0291705589 -0.8313650934 0 -0.9771760689 -1.9192177891 0.3706973943 0 4.0045116258 -0.2220649208 0.6914613177 0 -3.6204944891 -1.5051699228 1.166666165 0 2.8842576973 -0.2602099074 -1.4633760225 0 -1.937463813 -2.8927393948 0.0986003184 0 -1.6097302907 1.4995870811 -1.5896179815 0 4.0250983295 -0.3802024407 -0.6845079732 0 -3.2422610662 -2.6629406946 0.502461657 0 -0.2856121892 2.6109338455 -2.7765544072 0 -1.7033228169 2.476442816 1.0900109071 0 -0.0553096771 3.0763544532 0.9301462566 0 -0.7822354964 1.1049098664 3.7134597651 0 0.5471203227 -0.052717221 3.7291838018 0 0.8763387013 1.6705904309 3.4741643305 0 2.7730455484 0.1946897747 2.3819191244 0 -2.9453415531 0.3584970128 1.9463356598 0 0.7909205818 0.1212155944 -1.4466437537 0 0.0438799124 -2.0948031396 0.0515361992 0 4.921665882 -0.3248873467 1.2578885859 0 -4.6527775985 -1.3703768622 1.4649063506 0 2.9494002005 -0.3878225946 -2.5366307385 0 -1.6899056392 -3.811626166 -0.4181649987 0 -2.3708564809 0.8348288453 -1.2121946885 0 0.2174976682 3.0223323768 -3.6380730165