Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization flusilazole CONF26 water EM64L-G16RevC.01 27-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 scrf=(smd,Solvent=Water) 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-2587856/Gau-4058.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587856/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF26/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flusilazole CONF26 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1.9147 1.8758 1.8779 1.8696 1.3411 1.3424 1.3327 1.4452 1.329 1.3106 1.3137 1.3413 1.0903 1.0901 1.3971 1.398 1.3972 1.3963 1.0911 1.0911 1.0913 1.3877 1.0832 1.387 1.0827 1.3868 1.0836 1.3874 1.0835 1.3808 1.082 1.3805 1.082 1.3809 1.082 1.3808 1.0821 1.0781 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 37 107.7626 105.3591 110.6221 111.0467 111.0769 110.7848 121.661 109.6609 127.9075 102.3083 101.7399 110.6156 111.7615 111.3915 109.0783 107.4413 106.3629 120.9661 121.3924 117.6358 120.2999 121.8 117.7742 111.1501 112.0361 110.9987 107.4908 107.0976 107.8462 121.6847 120.4051 117.9101 121.644 120.4883 117.8677 121.7912 120.6604 117.5483 121.6814 120.4507 117.8672 118.3717 121.0395 120.5886 118.3304 121.0632 120.6063 118.2806 121.0387 120.6804 118.2886 121.0876 120.6238 110.7423 122.774 126.4737 118.9413 118.8227 122.2358 118.8633 118.8567 122.2797 115.5264 121.369 123.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 150.8604 -87.3912 31.435 32.236 153.9845 -87.1894 -87.5368 34.2116 153.0377 140.9231 -39.973 -104.1617 74.9422 19.6035 -161.2927 -89.6221 86.2086 153.9747 -30.1945 30.043 -154.1262 54.631 174.9124 -64.4573 174.2589 -65.4597 55.1706 -61.8267 58.4547 179.085 -171.8673 -1.1762 72.6834 -50.6313 -165.5365 -96.1851 140.5002 25.595 1.6155 -179.465 171.5659 -9.5147 0.4041 -178.9371 -1.2509 179.879 0.5142 179.8427 179.0399 -1.0921 -0.0966 179.7714 -178.9932 1.1341 0.1394 -179.7332 175.6078 -4.3633 -0.3877 179.6412 -175.6712 4.6599 0.2606 -179.4084 0.0243 179.8625 -179.8469 -0.0086 0.144 -179.9532 -179.8841 0.0186 -0.1077 -179.916 179.7687 -0.0396 0.1044 -179.8693 179.7816 -0.192 179.8628 0.0102 0.0238 -179.8288 -179.955 0.2452 0.1417 -179.6581 -179.8222 0.0305 -0.0132 179.8395 179.8335 -0.3667 -0.1928 179.6071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1882.2368781921 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= 1.20D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.98D-07 NBFU= 580 Berny optimization. local minimum Step number 48 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00193 0.00313 0.00404 0.00844 0.01478 0.01599 0.01740 0.02069 0.02160 0.02185 0.02207 0.02239 0.02253 0.02289 0.02294 0.02297 0.02301 0.02303 0.02314 0.02332 0.02354 0.02401 0.02489 0.02726 0.02845 0.04075 0.04851 0.05369 0.05733 0.06018 0.06114 0.06253 0.06450 0.07207 0.09713 0.11433 0.13661 0.14204 0.14841 0.15724 0.15816 0.15952 0.15960 0.15997 0.16000 0.16016 0.16024 0.16048 0.16074 0.16218 0.16388 0.18171 0.19750 0.20970 0.21355 0.21501 0.21965 0.22031 0.23006 0.23174 0.23259 0.24051 0.24132 0.24483 0.24987 0.25000 0.25252 0.30701 0.34362 0.34616 0.34673 0.34720 0.34876 0.35096 0.35572 0.35636 0.35736 0.35743 0.35758 0.35766 0.35813 0.35860 0.36264 0.36623 0.38984 0.40701 0.42861 0.43061 0.43420 0.43608 0.46273 0.46558 0.47098 0.47838 0.47895 0.48537 0.48728 0.48858 0.50316 0.52974 0.55013 0.56807 0.60487 0.65311 -4.25149217e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.62838 3.55708 3.56682 3.53735 2.58040 2.58176 2.57167 2.76139 2.53463 2.50312 2.51531 2.56791 2.06383 2.06297 2.65435 2.65784 2.65865 2.65312 2.06584 2.06711 2.06731 2.63646 2.04910 2.63396 2.05087 2.63386 2.05027 2.63682 2.04890 2.61512 2.04701 2.61683 2.04680 2.61722 2.04682 2.61521 2.04698 2.03750 2.03886 1.85332 1.86089 1.92939 1.94172 1.95137 1.92391 2.12829 1.90983 2.23858 1.79233 1.78937 1.97945 1.93404 1.91061 1.89002 1.86967 1.87622 2.11485 2.10985 2.05848 2.08808 2.13699 2.05768 1.92300 1.93591 1.93937 1.88407 1.88692 1.89289 2.12080 2.10006 2.06232 2.12176 2.10330 2.05812 2.12141 2.10160 2.06017 2.12142 2.09838 2.06338 2.05984 2.12628 2.09707 2.05936 2.12594 2.09788 2.05915 2.12656 2.09748 2.06003 2.12579 2.09737 1.92908 2.14187 2.21220 2.06887 2.06762 2.14669 2.06817 2.06891 2.14611 2.00400 2.12370 2.15544 2.91734 -1.23589 0.83053 0.84526 2.97521 -1.24155 -1.24601 0.88394 2.95036 2.29815 -0.84345 -1.96699 1.17460 0.19246 -2.94914 -1.25762 1.85163 3.01220 -0.16173 0.83720 -2.33673 1.08798 -3.11003 -1.00297 -3.13443 -1.04925 1.05780 -0.96498 1.12020 -3.05593 -3.04260 -0.01376 1.35285 -0.80142 -2.82029 -1.65320 2.47572 0.45685 0.01873 -3.13000 3.03844 -0.11030 0.00471 -3.12720 -0.01467 3.13442 0.00600 3.13771 3.13895 -0.00458 -0.00264 3.13701 -3.13866 0.00054 0.00293 -3.14106 3.10685 -0.03145 -0.00386 3.14103 -3.10749 0.03571 0.00230 -3.13769 0.00072 3.14042 -3.13897 0.00072 0.00211 -3.13800 3.14049 0.00038 -0.00129 3.14115 -3.14054 0.00191 0.00093 -3.13957 3.14095 0.00046 3.14097 0.00104 0.00124 -3.13869 3.14143 0.00134 -0.00162 3.14148 -3.14069 -0.00076 0.00007 3.14000 3.14026 -0.00283 -0.00241 3.13768 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00003 0.00004 -0.00001 -0.00000 0.00003 0.00003 -0.00000 -0.00000 -0.00003 -0.00004 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 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 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 3.62837 3.55708 3.56683 3.53735 2.58040 2.58176 2.57167 2.76138 2.53463 2.50313 2.51531 2.56791 2.06383 2.06298 2.65436 2.65784 2.65866 2.65312 2.06584 2.06712 2.06731 2.63646 2.04910 2.63396 2.05087 2.63386 2.05027 2.63682 2.04890 2.61512 2.04701 2.61684 2.04680 2.61722 2.04682 2.61521 2.04698 2.03750 2.03886 1.85333 1.86088 1.92942 1.94171 1.95136 1.92390 2.12830 1.90983 2.23858 1.79234 1.78937 1.97945 1.93407 1.91060 1.89002 1.86967 1.87621 2.11485 2.10986 2.05848 2.08808 2.13700 2.05768 1.92302 1.93590 1.93937 1.88407 1.88693 1.89288 2.12080 2.10007 2.06232 2.12176 2.10331 2.05811 2.12141 2.10160 2.06017 2.12142 2.09838 2.06338 2.05984 2.12628 2.09707 2.05936 2.12594 2.09788 2.05915 2.12656 2.09748 2.06003 2.12578 2.09737 1.92908 2.14187 2.21221 2.06887 2.06762 2.14669 2.06816 2.06891 2.14611 2.00399 2.12370 2.15545 2.91735 -1.23587 0.83055 0.84527 2.97524 -1.24153 -1.24600 0.88397 2.95038 2.29822 -0.84343 -1.96693 1.17461 0.19250 -2.94914 -1.25761 1.85168 3.01220 -0.16170 0.83723 -2.33667 1.08777 -3.11024 -1.00320 -3.13462 -1.04944 1.05760 -0.96519 1.11999 -3.05616 -3.04264 -0.01375 1.35282 -0.80148 -2.82033 -1.65327 2.47561 0.45675 0.01873 -3.12998 3.03847 -0.11023 0.00471 -3.12720 -0.01467 3.13439 0.00599 3.13770 3.13892 -0.00462 -0.00263 3.13702 -3.13862 0.00057 0.00292 -3.14107 3.10688 -0.03142 -0.00386 3.14102 -3.10752 0.03567 0.00230 -3.13770 0.00072 3.14042 -3.13897 0.00073 0.00211 -3.13800 3.14049 0.00038 -0.00129 3.14116 -3.14054 0.00191 0.00092 -3.13957 3.14095 0.00046 3.14097 0.00104 0.00123 -3.13870 3.14143 0.00134 -0.00162 3.14148 -3.14069 -0.00076 0.00007 3.13999 3.14027 -0.00283 -0.00241 3.13768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000344 0.000067 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.274685e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.9201 1.8823 1.8875 1.8719 1.3655 1.3662 1.3609 1.4613 1.3413 1.3246 1.331 1.3589 1.0921 1.0917 1.4046 1.4065 1.4069 1.404 1.0932 1.0939 1.094 1.3952 1.0843 1.3938 1.0853 1.3938 1.085 1.3953 1.0842 1.3839 1.0832 1.3848 1.0831 1.385 1.0831 1.3839 1.0832 1.0782 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 106.1873 106.6212 110.546 111.2522 111.8053 110.2316 121.9423 109.425 128.261 102.6932 102.5231 113.4143 110.8125 109.4699 108.2901 107.1244 107.4997 121.1722 120.8858 117.9421 119.6381 122.4406 117.8965 110.1799 110.9196 111.1179 107.9495 108.1128 108.4544 121.513 120.3247 118.1622 121.568 120.5102 117.9216 121.548 120.4126 118.0392 121.5483 120.2286 118.223 118.0199 121.8268 120.1532 117.9928 121.8076 120.1996 117.9805 121.8428 120.1767 118.0312 121.7986 120.1702 110.5282 122.7204 126.75 118.5376 118.4661 122.9963 118.4972 118.5399 122.9628 114.8206 121.6791 123.4978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 167.1515 -70.8115 47.5858 48.43 170.467 -71.1356 -71.3912 50.6458 169.0431 131.6743 -48.326 -112.7004 67.2994 11.0272 -168.973 -72.0561 106.0908 172.5864 -9.2666 47.9681 -133.8849 62.3367 -178.1915 -57.4662 -179.5894 -60.1177 60.6077 -55.2891 64.1826 -175.092 -174.3283 -0.7881 77.5126 -45.918 -161.5907 -94.7213 141.8481 26.1753 1.0734 -179.3357 174.0896 -6.3195 0.2697 -179.1754 -0.8407 179.5888 0.3437 179.7773 179.8487 -0.2626 -0.1511 179.7377 -179.8317 0.0307 0.168 -179.9696 178.0094 -1.8019 -0.2211 179.9676 -178.0459 2.0459 0.1318 -179.7765 0.0413 179.9326 -179.8498 0.0415 0.1209 -179.794 179.9368 0.022 -0.0742 179.9749 -179.9397 0.1094 0.0531 -179.8839 179.9631 0.0261 179.9641 0.0595 0.0709 -179.8337 179.9909 0.077 -0.0928 179.9933 -179.948 -0.0433 0.0038 179.9085 179.9238 -0.1624 -0.1381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0382791451 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.994447 0.000000 5.992648 9.950891 0.000000 2.775439 8.131200 6.048595 0.000000 3.351740 9.117510 6.234631 1.332725 0.000000 4.559097 9.859038 5.249508 2.174616 2.243137 0.000000 1.914662 6.838516 6.682740 1.445195 2.426248 3.574274 0.000000 1.875780 4.118791 6.935940 4.268059 5.095662 6.079611 3.061996 0.000000 1.877889 6.882302 4.117645 3.081673 3.560983 3.981611 3.016137 3.094363 0.000000 1.869560 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5.306947 4.660014 4.949999 4.782616 2.430904 5.483115 5.677076 2.776584 4.922927 1.387379 6.538383 2.418296 5.887252 0.000000 3.651762 8.634602 5.446264 1.329030 2.175855 1.313733 2.492997 4.974516 3.359604 4.885959 6.290414 3.632539 5.037022 3.718717 7.394316 4.197936 6.349440 4.275925 0.000000 4.653385 1.341070 8.871361 6.841008 7.797162 8.594380 5.556218 2.777723 5.597388 5.605621 2.377638 6.903840 2.375887 5.435091 1.380786 7.871752 1.380882 6.605733 7.390245 0.000000 4.650647 8.857056 1.342424 4.902783 5.158996 4.475270 5.417203 5.640714 2.775223 5.610092 6.470697 2.376253 6.008598 2.376370 7.473221 1.380452 7.071629 1.380789 4.467265 7.715345 0.000000 4.327519 10.050718 5.743530 2.058734 1.310562 1.341297 3.448366 6.060509 4.013075 4.813408 7.182261 3.583790 6.512233 4.826040 8.458205 4.088493 7.890291 5.224891 2.059622 8.738564 4.875334 0.000000 2.530352 7.110672 7.684345 2.075451 2.668577 4.214703 1.090328 3.522860 3.941031 3.165630 4.540796 4.596866 3.943266 4.814435 5.634863 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7.423622 3.876405 6.172197 1.083233 8.465163 3.405427 7.380827 8.579919 2.143469 8.410575 9.399834 6.183685 6.375190 6.382815 4.964745 5.118520 2.478433 7.743141 4.960953 5.424593 0.000000 5.026848 10.292231 2.594953 4.904873 5.087090 4.285891 5.590549 6.533055 3.433293 5.434983 7.441674 2.169636 7.074879 3.876884 8.654622 1.083118 8.336962 3.405092 4.414131 9.016531 2.144677 4.695575 6.543970 5.943828 4.893496 5.587135 6.458545 7.378738 2.473200 6.700404 4.960781 9.436115 0.000000 5.040231 2.593750 8.545907 6.669962 7.817661 8.455985 5.358199 3.432918 5.680919 6.525687 3.877295 7.054026 2.169962 5.196782 3.405321 7.860535 1.083130 6.230352 7.137353 2.144630 7.470468 8.749768 5.586852 4.706615 7.418194 6.731107 6.630080 4.961266 7.652439 2.475523 4.217154 4.283673 8.917914 0.000000 5.065058 7.688240 2.594476 6.269892 7.202386 6.693365 6.032873 5.323431 3.431609 6.347594 6.182552 3.875817 5.212957 2.170997 6.844282 3.405109 5.972791 1.083216 5.930254 6.721348 2.143677 7.375494 7.055963 5.794165 6.568559 6.258203 7.304074 6.605365 4.960633 4.880288 2.479111 7.666063 4.283845 6.252397 0.000000 3.959612 8.686669 5.528198 2.127185 3.232139 2.156744 2.841368 5.154540 3.582172 5.290853 6.509228 3.554163 5.078902 4.146287 7.557904 4.096139 6.353537 4.625883 1.078199 7.453836 4.574462 3.155096 3.720989 2.559097 5.113003 6.103063 5.822821 6.903405 3.671139 4.241080 4.653176 8.579815 4.571091 6.642091 5.390571 0.000000 5.364430 11.202030 7.407268 3.136927 2.102297 2.151494 4.490625 7.153711 5.440128 5.241487 8.091274 4.617715 7.797029 6.681258 9.418989 5.283258 9.163823 7.174958 3.141152 9.859598 6.537903 1.078916 4.741438 5.193438 4.372925 6.109006 5.548734 7.928478 3.714139 7.383209 7.453338 10.202418 5.084118 9.784925 8.207728 4.169648 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3522681 0.1657021 0.1289054 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= 598 597 597 598 598 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 1864.0667270109 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 -0.0374531020 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1865.2532980544 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 -0.0378222785 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1864.3699782793 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 -0.0378302935 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1863.6562504022 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 -0.0377590337 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1862.6719072770 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 -0.0376798931 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1861.7345239385 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 -0.0376148806 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1860.1430795332 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 -0.0375174115 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1858.7801192957 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 -0.0374403410 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1858.2596673385 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 -0.0374480835 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1850.8390217906 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 -0.0374176044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1856.4309579365 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 -0.0374547516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1857.1885712610 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 -0.0373742623 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1846.6158821613 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 -0.0369919772 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.8845433263 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 -0.0371577768 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1857.3503875148 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 -0.0373970496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1861.9363310618 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 -0.0376629620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1853.1990444017 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 -0.0372461952 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1865.3484689355 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 -0.0378344680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1859.4236303710 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 -0.0375713685 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1853.1971810632 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 -0.0372408758 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1845.9174622214 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 -0.0369355572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1849.8212539642 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 -0.0370942885 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1854.4041914280 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 -0.0373342230 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1846.4122571630 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 -0.0371180521 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.4806126164 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 -0.0371628981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1850.1629058397 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 -0.0371058776 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1849.8362890639 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 -0.0371521726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1857.5729119775 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 -0.0387628498 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1852.8451551463 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 -0.0373624549 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1850.6529553120 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 -0.0371522273 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1849.4665277417 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 -0.0373348550 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1854.1987192759 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 -0.0373935739 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.8841163688 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 -0.0373502301 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1852.0709381338 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 -0.0372703564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.4591676753 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 -0.0373026265 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.6888126375 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 -0.0373281688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.3759136734 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 -0.0372965802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.4644692630 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 -0.0373077038 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.6743977162 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 -0.0373289272 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.4843261955 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 -0.0373126609 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.4724339777 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 -0.0373122256 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.6760742211 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 -0.0373272351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.4908213601 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 -0.0373136806 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.6759685038 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 -0.0373272338 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.4831657391 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 -0.0373133643 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.6752647709 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 -0.0373271984 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.4856136135 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 -0.0373134783 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.10D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.98D-07 NBFU= 580 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1271.99596855428 -1272.22580112798 -0.229832573702 -1272.49022233000 -0.264421202013 -1272.51151553361 -0.021293203617 -1272.52008119255 -0.008565658936 -1272.52047378558 -0.000392593032 -1272.52052442667 -0.000050641090 -1272.52052682293 -0.000002396261 -1272.52052704238 -0.000000219442 -1272.52052705659 -0.000000014209 -1272.52052705845 -0.000000001859 -1272.52052705837 0.000000000072 -1272.52052705859 -0.000000000221 -1272.52052705863 -0.000000000032 -1272.52052705860 0.000000000023 -1272.52052706 15 1.268689419807e+03 -6.750337651139e+03 2.326919117982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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. -1.70083611e+00 -5.82027570e-01 1.17444896e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 0.002768516 0.000158414 0.002412528 0.015163951 -0.005917561 -0.003976814 -0.012023616 -0.009956736 -0.004356955 0.011903392 0.000200987 -0.005778635 -0.001053291 0.008058152 0.017539244 -0.013852388 -0.003062783 -0.007578741 0.008445461 0.000440156 -0.000435820 -0.003610532 0.001817610 0.000815032 0.002982953 0.002116496 0.001643013 -0.000778552 0.001009123 0.001638124 -0.001141613 -0.000147927 0.005590368 -0.001103028 0.002953118 0.004792529 -0.003354031 0.002137066 -0.004941545 0.004951586 -0.000725599 -0.003439518 0.003399534 -0.001904887 0.003703742 -0.004727974 -0.000267166 0.002786639 0.001541155 -0.000125475 -0.004808659 0.000631816 -0.003172944 -0.004099327 0.008691406 -0.005271356 -0.015208817 -0.010292403 0.003869945 0.002795750 0.007991492 0.006671428 0.002736236 -0.017396308 0.004308727 0.008161019 -0.000179563 0.000982773 0.001673801 -0.000006139 -0.001699236 -0.000750589 -0.001876022 0.000212069 -0.000650648 0.000446202 -0.002057078 0.000172228 0.002091827 0.001090040 -0.000512655 -0.000512889 0.000180719 0.001049628 0.000091562 0.000836641 0.000530404 -0.000911912 0.000169831 -0.000239142 0.000899106 0.000456537 -0.000396876 0.001503887 -0.000584089 -0.000182964 -0.001310449 -0.000849597 -0.000307973 0.001473218 -0.000568127 -0.000557772 -0.001125128 -0.001017650 -0.000561900 0.000783368 -0.000402408 0.000214828 -0.000504596 0.000060787 0.000530235 0.017539244 0.004962038 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.52245728194 -1272.52443220644 -0.001974924503 -1272.52444207282 -0.000009866377 -1272.52444955944 -0.000007486617 -1272.52445044764 -0.000000888200 -1272.52445053364 -0.000000086007 -1272.52445054170 -0.000000008054 -1272.52445054247 -0.000000000771 -1272.52445054251 -0.000000000045 -1272.52445054263 -0.000000000120 -1272.52445054268 -0.000000000051 -1272.52445054 11 1.268060283911e+03 -6.687955822293e+03 2.295911852346e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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) PT390195.300S Wed Jul 28 05:50:06 2021 -1.54499525e+00 -2.30249245e-01 -1.75439562e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1272.5244505 2.967E-9 2.401E-6 -14.4066705,-2.2138162,16.6204867,3.3472396,-3.5625167,-0.5525861 C01 [X(C16H15F2N3Si1)] 1.5614949 -0.0122354 0.0437817 0.000004150 0.000001186 -0.000001841 0.000000073 -0.000006819 -0.000000122 -0.000005487 0.000002058 0.000001143 0.000005804 -0.000003897 -0.000000287 0.000003610 0.000003588 0.000001812 0.000002928 0.000002579 -0.000002007 -0.000002304 -0.000001105 0.000000636 -0.000000644 -0.000000256 -0.000000411 -0.000001664 0.000001528 -0.000000301 -0.000000429 0.000001121 -0.000002416 -0.000000224 -0.000003367 0.000000691 -0.000000365 0.000002864 0.000001122 -0.000000713 -0.000003603 0.000000240 -0.000002313 0.000000370 0.000002214 -0.000000495 -0.000003835 0.000000188 -0.000001713 0.000002756 0.000000026 0.000000404 -0.000004695 0.000000379 -0.000004952 -0.000000110 0.000000675 0.000002510 0.000003904 -0.000003674 -0.000003956 -0.000004045 -0.000000036 0.000000538 0.000004401 0.000001842 0.000000873 0.000004890 0.000000247 0.000003246 0.000000163 -0.000002322 0.000002491 0.000000035 -0.000001239 0.000001550 0.000002244 0.000000325 -0.000000289 -0.000000038 0.000000124 0.000002636 -0.000000418 0.000000389 -0.000000000 -0.000001602 -0.000000069 -0.000001027 0.000002635 -0.000000174 -0.000000061 -0.000002238 -0.000000052 -0.000002300 -0.000000460 0.000000451 -0.000001214 -0.000004579 0.000000265 -0.000001368 0.000004731 0.000001242 -0.000001187 -0.000004990 -0.000000005 -0.000003262 0.000000956 0.000001652 0.000001186 -0.000000230 0.000000287 0.000003967 0.000004278 -0.000000992 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-BELVIS23 PAULAPLA Optimization flusilazole CONF26 water 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 CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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/water/CONF26/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 1.9201 1.8823 1.8875 1.8719 1.3655 1.3662 1.3609 1.4613 1.3413 1.3246 1.331 1.3589 1.0921 1.0917 1.4046 1.4065 1.4069 1.404 1.0932 1.0939 1.094 1.3952 1.0843 1.3938 1.0853 1.3938 1.085 1.3953 1.0842 1.3839 1.0832 1.3848 1.0831 1.385 1.0831 1.3839 1.0832 1.0782 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 106.1873 106.6212 110.546 111.2522 111.8053 110.2316 121.9423 109.425 128.261 102.6932 102.5231 113.4143 110.8125 109.4699 108.2901 107.1244 107.4997 121.1722 120.8858 117.9421 119.6381 122.4406 117.8965 110.1799 110.9196 111.1179 107.9495 108.1128 108.4544 121.513 120.3247 118.1622 121.568 120.5102 117.9216 121.548 120.4126 118.0392 121.5483 120.2286 118.223 118.0199 121.8268 120.1532 117.9928 121.8076 120.1996 117.9805 121.8428 120.1767 118.0312 121.7986 120.1702 110.5282 122.7204 126.75 118.5376 118.4661 122.9963 118.4972 118.5399 122.9628 114.8206 121.6791 123.4978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 167.1515 -70.8115 47.5858 48.43 170.467 -71.1356 -71.3912 50.6458 169.0431 131.6743 -48.326 -112.7004 67.2994 11.0272 -168.973 -72.0561 106.0908 172.5864 -9.2666 47.9681 -133.8849 62.3367 -178.1915 -57.4662 -179.5894 -60.1177 60.6077 -55.2891 64.1826 -175.092 -174.3283 -0.7881 77.5126 -45.918 -161.5907 -94.7213 141.8481 26.1753 1.0734 -179.3357 174.0896 -6.3195 0.2697 -179.1754 -0.8407 179.5888 0.3437 179.7773 179.8487 -0.2626 -0.1511 179.7377 -179.8317 0.0307 0.168 -179.9696 178.0094 -1.8019 -0.2211 179.9676 -178.0459 2.0459 0.1318 -179.7765 0.0413 179.9326 -179.8498 0.0415 0.1209 -179.794 179.9368 0.022 -0.0742 179.9749 -179.9397 0.1094 0.0531 -179.8839 179.9631 0.0261 179.9641 0.0595 0.0709 -179.8337 179.9909 0.077 -0.0928 179.9933 -179.948 -0.0433 0.0038 179.9085 179.9238 -0.1624 -0.1381 179.7757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00186 0.00223 0.00350 0.00461 0.01017 0.01069 0.01105 0.01691 0.01702 0.01733 0.01738 0.02057 0.02084 0.02212 0.02254 0.02357 0.02496 0.02537 0.02611 0.02678 0.02784 0.02904 0.02917 0.03189 0.03291 0.03327 0.03344 0.03673 0.03809 0.03919 0.04458 0.04778 0.05803 0.07090 0.07311 0.08370 0.09337 0.10165 0.10326 0.10334 0.10730 0.10858 0.10913 0.11141 0.11690 0.11951 0.11983 0.12035 0.12335 0.12993 0.13027 0.14892 0.15316 0.16437 0.17169 0.17257 0.17403 0.17471 0.17586 0.17903 0.17923 0.19333 0.21052 0.21672 0.21677 0.22301 0.22458 0.25201 0.25706 0.28709 0.28815 0.31500 0.33377 0.33496 0.33740 0.34074 0.34092 0.34230 0.34323 0.35306 0.35375 0.35718 0.35747 0.36031 0.36042 0.36311 0.36315 0.36729 0.37155 0.37498 0.40033 0.40381 0.40468 0.41542 0.41680 0.41814 0.46213 0.46220 0.46340 0.46394 0.48562 0.50692 0.50738 0.54665 Angle between quadratic step and forces= 74.05 degrees. 1 2 0.00011886 0.00000001 0.00000001 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 3.62838 3.55708 3.56682 3.53735 2.58040 2.58176 2.57167 2.76139 2.53463 2.50312 2.51531 2.56791 2.06383 2.06297 2.65435 2.65784 2.65865 2.65312 2.06584 2.06711 2.06731 2.63646 2.04910 2.63396 2.05087 2.63386 2.05027 2.63682 2.04890 2.61512 2.04701 2.61683 2.04680 2.61722 2.04682 2.61521 2.04698 2.03750 2.03886 1.85332 1.86089 1.92939 1.94172 1.95137 1.92391 2.12829 1.90983 2.23858 1.79233 1.78937 1.97945 1.93404 1.91061 1.89002 1.86967 1.87622 2.11485 2.10985 2.05848 2.08808 2.13699 2.05768 1.92300 1.93591 1.93937 1.88407 1.88692 1.89289 2.12080 2.10006 2.06232 2.12176 2.10330 2.05812 2.12141 2.10160 2.06017 2.12142 2.09838 2.06338 2.05984 2.12628 2.09707 2.05936 2.12594 2.09788 2.05915 2.12656 2.09748 2.06003 2.12579 2.09737 1.92908 2.14187 2.21220 2.06887 2.06762 2.14669 2.06817 2.06891 2.14611 2.00400 2.12370 2.15544 2.91734 -1.23589 0.83053 0.84526 2.97521 -1.24155 -1.24601 0.88394 2.95036 2.29815 -0.84345 -1.96699 1.17460 0.19246 -2.94914 -1.25762 1.85163 3.01220 -0.16173 0.83720 -2.33673 1.08798 -3.11003 -1.00297 -3.13443 -1.04925 1.05780 -0.96498 1.12020 -3.05593 -3.04260 -0.01376 1.35285 -0.80142 -2.82029 -1.65320 2.47572 0.45685 0.01873 -3.13000 3.03844 -0.11030 0.00471 -3.12720 -0.01467 3.13442 0.00600 3.13771 3.13895 -0.00458 -0.00264 3.13701 -3.13866 0.00054 0.00293 -3.14106 3.10685 -0.03145 -0.00386 3.14103 -3.10749 0.03571 0.00230 -3.13769 0.00072 3.14042 -3.13897 0.00072 0.00211 -3.13800 3.14049 0.00038 -0.00129 3.14115 -3.14054 0.00191 0.00093 -3.13957 3.14095 0.00046 3.14097 0.00104 0.00124 -3.13869 3.14143 0.00134 -0.00162 3.14148 -3.14069 -0.00076 0.00007 3.14000 3.14026 -0.00283 -0.00241 3.13768 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00011 0.00005 0.00012 0.00007 0.00007 0.00001 0.00001 0.00007 -0.00003 0.00004 0.00000 0.00007 -0.00035 -0.00036 -0.00037 -0.00030 -0.00031 -0.00032 -0.00034 -0.00035 -0.00035 -0.00007 0.00001 0.00004 0.00003 0.00005 -0.00005 -0.00007 -0.00004 -0.00001 0.00003 0.00007 0.00012 -0.00000 -0.00001 0.00001 -0.00004 -0.00000 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 -0.00000 0.00006 0.00006 -0.00000 -0.00000 -0.00006 -0.00007 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00011 0.00005 0.00012 0.00007 0.00007 0.00001 0.00001 0.00007 -0.00003 0.00004 0.00000 0.00007 -0.00035 -0.00036 -0.00037 -0.00030 -0.00031 -0.00032 -0.00034 -0.00035 -0.00035 -0.00007 0.00001 0.00004 0.00003 0.00005 -0.00005 -0.00007 -0.00004 -0.00001 0.00003 0.00007 0.00012 -0.00000 -0.00001 0.00001 -0.00004 -0.00000 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 -0.00000 0.00006 0.00006 -0.00000 -0.00000 -0.00006 -0.00007 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 3.62837 3.55707 3.56683 3.53735 2.58041 2.58176 2.57168 2.76138 2.53463 2.50313 2.51531 2.56791 2.06383 2.06298 2.65436 2.65783 2.65865 2.65312 2.06584 2.06712 2.06731 2.63646 2.04910 2.63396 2.05087 2.63386 2.05027 2.63682 2.04890 2.61513 2.04701 2.61683 2.04680 2.61722 2.04682 2.61521 2.04698 2.03750 2.03885 1.85335 1.86089 1.92941 1.94171 1.95137 1.92387 2.12830 1.90983 2.23858 1.79233 1.78937 1.97944 1.93406 1.91062 1.89002 1.86968 1.87620 2.11485 2.10986 2.05848 2.08809 2.13698 2.05768 1.92301 1.93589 1.93939 1.88407 1.88692 1.89288 2.12080 2.10006 2.06232 2.12176 2.10331 2.05811 2.12141 2.10160 2.06017 2.12143 2.09838 2.06338 2.05983 2.12628 2.09707 2.05937 2.12594 2.09788 2.05915 2.12656 2.09748 2.06003 2.12578 2.09738 1.92908 2.14187 2.21221 2.06887 2.06762 2.14669 2.06816 2.06891 2.14611 2.00400 2.12370 2.15545 2.91733 -1.23590 0.83051 0.84524 2.97520 -1.24157 -1.24600 0.88395 2.95037 2.29826 -0.84340 -1.96687 1.17466 0.19253 -2.94912 -1.25761 1.85171 3.01217 -0.16170 0.83721 -2.33666 1.08763 -3.11039 -1.00334 -3.13473 -1.04956 1.05749 -0.96531 1.11985 -3.05629 -3.04267 -0.01375 1.35289 -0.80139 -2.82024 -1.65325 2.47565 0.45680 0.01872 -3.12996 3.03851 -0.11018 0.00470 -3.12721 -0.01466 3.13438 0.00599 3.13771 3.13890 -0.00464 -0.00263 3.13701 -3.13861 0.00059 0.00293 -3.14106 3.10691 -0.03139 -0.00386 3.14103 -3.10755 0.03564 0.00230 -3.13770 0.00072 3.14042 -3.13897 0.00073 0.00211 -3.13801 3.14049 0.00038 -0.00129 3.14116 -3.14054 0.00191 0.00092 -3.13957 3.14095 0.00046 3.14097 0.00104 0.00123 -3.13869 3.14143 0.00134 -0.00162 3.14148 -3.14069 -0.00076 0.00006 3.13999 3.14027 -0.00283 -0.00241 3.13768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000623 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.401106e-09 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 1.9201 1.8823 1.8875 1.8719 1.3655 1.3662 1.3609 1.4613 1.3413 1.3246 1.331 1.3589 1.0921 1.0917 1.4046 1.4065 1.4069 1.404 1.0932 1.0939 1.094 1.3952 1.0843 1.3938 1.0853 1.3938 1.085 1.3953 1.0842 1.3839 1.0832 1.3848 1.0831 1.385 1.0831 1.3839 1.0832 1.0782 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 106.1873 106.6212 110.546 111.2522 111.8053 110.2316 121.9423 109.425 128.261 102.6932 102.5231 113.4143 110.8125 109.4699 108.2901 107.1244 107.4997 121.1722 120.8858 117.9421 119.6381 122.4406 117.8965 110.1799 110.9196 111.1179 107.9495 108.1128 108.4544 121.513 120.3247 118.1622 121.568 120.5102 117.9216 121.548 120.4126 118.0392 121.5483 120.2286 118.223 118.0199 121.8268 120.1532 117.9928 121.8076 120.1996 117.9805 121.8428 120.1767 118.0312 121.7986 120.1702 110.5282 122.7204 126.75 118.5376 118.4661 122.9963 118.4972 118.5399 122.9628 114.8206 121.6791 123.4978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 167.1515 -70.8115 47.5858 48.43 170.467 -71.1356 -71.3912 50.6458 169.0431 131.6743 -48.326 -112.7004 67.2994 11.0272 -168.973 -72.0561 106.0908 172.5864 -9.2666 47.9681 -133.8849 62.3367 -178.1915 -57.4662 -179.5894 -60.1177 60.6077 -55.2891 64.1826 -175.092 -174.3283 -0.7881 77.5126 -45.918 -161.5907 -94.7213 141.8481 26.1753 1.0734 -179.3357 174.0896 -6.3195 0.2697 -179.1754 -0.8407 179.5888 0.3437 179.7773 179.8487 -0.2626 -0.1511 179.7377 -179.8317 0.0307 0.168 -179.9696 178.0094 -1.8019 -0.2211 179.9676 -178.0459 2.0459 0.1318 -179.7765 0.0413 179.9326 -179.8498 0.0415 0.1209 -179.794 179.9368 0.022 -0.0742 179.9749 -179.9397 0.1094 0.0531 -179.8839 179.9631 0.0261 179.9641 0.0595 0.0709 -179.8337 179.9909 0.077 -0.0928 179.9933 -179.948 -0.0433 0.0038 179.9085 179.9238 -0.1624 -0.1381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1851.4856136135 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 -0.0373134783 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.027366 0.000000 6.033140 10.014403 0.000000 2.837565 8.240329 6.472311 0.000000 3.496669 9.152933 7.073338 1.360868 0.000000 4.682341 10.228595 6.102388 2.196079 2.261035 0.000000 1.920058 6.816198 6.794811 1.461265 2.468085 3.615995 0.000000 1.882327 4.145047 6.970675 4.352713 5.173580 6.321705 3.040541 0.000000 1.887481 6.935264 4.146621 3.331096 4.069389 4.396085 3.053275 3.111491 0.000000 1.871884 6.946982 6.912269 3.652589 3.604881 5.313095 3.116626 3.108817 3.083857 0.000000 2.872840 3.627066 7.877170 5.503325 6.122885 7.509251 4.204784 1.404624 4.125290 3.359402 0.000000 2.858029 8.328554 3.626622 3.343576 3.753241 3.743843 3.647768 4.414874 1.406898 3.484338 5.355529 0.000000 2.870418 3.625701 7.153402 4.759667 5.822850 6.639149 3.428453 1.406467 3.704943 4.413947 2.408843 5.068447 0.000000 2.894260 6.560117 3.628067 4.441721 5.355082 5.371028 4.021483 3.379377 1.403973 4.264350 4.363065 2.408078 3.579402 0.000000 4.183355 2.363291 8.815457 6.709458 7.410149 8.742293 5.333855 2.442957 5.308044 4.737797 1.395157 6.610097 2.793408 5.283783 0.000000 4.173799 9.233496 2.364190 4.438405 4.845315 4.263041 4.887734 5.552178 2.444444 4.815805 6.487319 1.393830 6.046068 2.793978 7.657839 0.000000 4.180904 2.363370 8.167434 6.107073 7.160760 7.998482 4.738887 2.443784 4.984082 5.542471 2.794393 6.376285 1.393779 4.650074 2.433260 7.282870 0.000000 4.199793 7.659617 2.363976 5.324566 6.183094 5.759338 5.176928 4.762523 2.442975 5.413166 5.687505 2.792825 4.853620 1.395346 6.535553 2.432735 5.815850 0.000000 3.721700 8.975318 5.851779 1.341267 2.205683 1.331045 2.522234 5.186192 3.570809 4.727776 6.450756 3.330281 5.373521 4.458645 7.612539 4.059750 6.713504 5.037284 0.000000 4.661878 1.365489 8.914106 6.926861 7.823123 8.917949 5.514220 2.779558 5.625541 5.634688 2.382342 7.009935 2.381617 5.368848 1.383864 7.970597 1.384975 6.558834 7.686733 0.000000 4.667070 8.904763 1.366206 5.286670 5.933554 5.248048 5.498465 5.654415 2.780415 5.600896 6.588858 2.381639 5.919238 2.382686 7.588892 1.384769 7.008324 1.383912 4.833961 7.740118 0.000000 4.494818 10.255514 6.824113 2.097304 1.324595 1.358879 3.503887 6.240256 4.587857 4.667977 7.266010 3.924330 6.795248 5.793180 8.563606 4.700936 8.162845 6.360696 2.098242 8.919758 5.862084 0.000000 2.523790 6.825550 7.860139 2.080798 2.667069 4.234646 1.092130 3.334958 4.008255 3.261404 4.273180 4.592394 3.783182 4.997625 5.332167 5.886385 4.943551 6.212422 3.292872 5.577698 6.551600 3.868859 0.000000 2.505131 6.497082 6.794013 2.065547 3.312366 3.930619 1.091678 3.115439 3.331769 4.040162 4.421694 4.088668 3.026130 3.962430 5.362720 5.168933 4.272473 5.070329 2.656065 5.264041 5.550939 4.145393 1.761118 0.000000 2.472016 8.002443 6.715727 3.409407 3.036886 4.721596 3.333993 4.047888 3.246506 1.093194 4.434516 3.185329 5.264160 4.575894 5.820263 4.463980 6.480142 5.552814 4.394162 6.674156 5.469298 3.941441 3.543519 4.347860 0.000000 2.482483 6.853884 6.880620 4.641587 4.618088 6.183413 4.070724 3.330220 3.332066 1.093869 3.244370 3.762823 4.706582 4.316895 4.555929 4.953580 5.700222 5.390776 5.614953 5.599732 5.621447 5.587676 4.275789 4.896754 1.768805 0.000000 2.485218 6.864122 7.973487 3.980119 3.820953 5.805348 3.308086 3.337313 4.037138 1.093971 3.376644 4.500851 4.625273 5.176325 4.655517 5.859558 5.635596 6.398914 5.211887 5.609611 6.648233 5.024036 3.080558 4.251846 1.770719 1.775086 0.000000 3.003167 4.492407 8.048024 5.659158 6.051290 7.616546 4.496311 2.164896 4.287598 2.842167 1.084339 5.338071 3.400565 4.734865 2.133135 6.506738 3.878530 6.016936 6.691994 3.358645 6.759146 7.208915 4.497553 4.944043 3.921967 2.511732 2.794092 0.000000 2.976371 8.840828 4.490454 2.968992 2.999083 3.281404 3.527013 4.765064 2.169686 3.137227 5.635456 1.085273 5.566862 3.401652 6.974080 2.130082 6.917131 3.877830 3.129022 7.489740 3.357438 3.143916 4.325812 4.196637 2.535396 3.568825 4.079185 5.476230 0.000000 2.999969 4.490515 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4.241080 4.653176 8.579815 4.571091 6.642091 5.390571 0.000000 5.364430 11.202030 7.407268 3.136927 2.102297 2.151494 4.490625 7.153711 5.440128 5.241487 8.091274 4.617715 7.797029 6.681258 9.418989 5.283258 9.163823 7.174958 3.141152 9.859598 6.537903 1.078916 4.741438 5.193438 4.372925 6.109006 5.548734 7.928478 3.714139 7.383209 7.453338 10.202418 5.084118 9.784925 8.207728 4.169648 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3522681 0.1657021 0.1289054 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= 1.10D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.98D-07 NBFU= 580 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52445054257 -1272.52445054 1 1.268060284614e+03 -6.687955823341e+03 2.295911852691e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 3.01D+02 5.98D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.68D+01 8.17D-01. 111 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.29D-01 5.24D-02. 111 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.25D-03 3.12D-03. 111 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 5.02D-06 1.62D-04. 104 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 8.82D-09 7.38D-06. 43 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 1.37D-11 3.82D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 1.96D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.05D-15 Solved reduced A of dimension 705 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.530 -3.069 290.053 10.616 -43.406 294.271 414.166 -1.589 307.168 11.965 -51.649 318.486 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83124.800S Wed Jul 28 07:16:50 2021 -1.54499497e+00 -2.30248955e-01 -1.75441513e-02 3.94530495e+02 -3.06890846e+00 2.90053343e+02 1.06162842e+01 -4.34060241e+01 2.94271463e+02 -5.2100 0.0003 0.0011 0.0017 4.0575 6.2363 24.9557 29.3301 32.5839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8695 29.2594 32.5608 44.4338 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-0.000004580 0.000000264 -0.000001370 0.000004732 0.000001244 -0.000001186 -0.000004990 -0.000000004 -0.000003263 0.000000960 0.000001654 0.000001187 -0.000000231 0.000000286 0.000003971 0.000004277 -0.000000994 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 28-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 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/water/CONF26/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flusilazole CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1851.4856136135 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 -0.0373134783 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.027366 0.000000 6.033140 10.014403 0.000000 2.837565 8.240329 6.472311 0.000000 3.496669 9.152933 7.073338 1.360868 0.000000 4.682341 10.228595 6.102388 2.196079 2.261035 0.000000 1.920058 6.816198 6.794811 1.461265 2.468085 3.615995 0.000000 1.882327 4.145047 6.970675 4.352713 5.173580 6.321705 3.040541 0.000000 1.887481 6.935264 4.146621 3.331096 4.069389 4.396085 3.053275 3.111491 0.000000 1.871884 6.946982 6.912269 3.652589 3.604881 5.313095 3.116626 3.108817 3.083857 0.000000 2.872840 3.627066 7.877170 5.503325 6.122885 7.509251 4.204784 1.404624 4.125290 3.359402 0.000000 2.858029 8.328554 3.626622 3.343576 3.753241 3.743843 3.647768 4.414874 1.406898 3.484338 5.355529 0.000000 2.870418 3.625701 7.153402 4.759667 5.822850 6.639149 3.428453 1.406467 3.704943 4.413947 2.408843 5.068447 0.000000 2.894260 6.560117 3.628067 4.441721 5.355082 5.371028 4.021483 3.379377 1.403973 4.264350 4.363065 2.408078 3.579402 0.000000 4.183355 2.363291 8.815457 6.709458 7.410149 8.742293 5.333855 2.442957 5.308044 4.737797 1.395157 6.610097 2.793408 5.283783 0.000000 4.173799 9.233496 2.364190 4.438405 4.845315 4.263041 4.887734 5.552178 2.444444 4.815805 6.487319 1.393830 6.046068 2.793978 7.657839 0.000000 4.180904 2.363370 8.167434 6.107073 7.160760 7.998482 4.738887 2.443784 4.984082 5.542471 2.794393 6.376285 1.393779 4.650074 2.433260 7.282870 0.000000 4.199793 7.659617 2.363976 5.324566 6.183094 5.759338 5.176928 4.762523 2.442975 5.413166 5.687505 2.792825 4.853620 1.395346 6.535553 2.432735 5.815850 0.000000 3.721700 8.975318 5.851779 1.341267 2.205683 1.331045 2.522234 5.186192 3.570809 4.727776 6.450756 3.330281 5.373521 4.458645 7.612539 4.059750 6.713504 5.037284 0.000000 4.661878 1.365489 8.914106 6.926861 7.823123 8.917949 5.514220 2.779558 5.625541 5.634688 2.382342 7.009935 2.381617 5.368848 1.383864 7.970597 1.384975 6.558834 7.686733 0.000000 4.667070 8.904763 1.366206 5.286670 5.933554 5.248048 5.498465 5.654415 2.780415 5.600896 6.588858 2.381639 5.919238 2.382686 7.588892 1.384769 7.008324 1.383912 4.833961 7.740118 0.000000 4.494818 10.255514 6.824113 2.097304 1.324595 1.358879 3.503887 6.240256 4.587857 4.667977 7.266010 3.924330 6.795248 5.793180 8.563606 4.700936 8.162845 6.360696 2.098242 8.919758 5.862084 0.000000 2.523790 6.825550 7.860139 2.080798 2.667069 4.234646 1.092130 3.334958 4.008255 3.261404 4.273180 4.592394 3.783182 4.997625 5.332167 5.886385 4.943551 6.212422 3.292872 5.577698 6.551600 3.868859 0.000000 2.505131 6.497082 6.794013 2.065547 3.312366 3.930619 1.091678 3.115439 3.331769 4.040162 4.421694 4.088668 3.026130 3.962430 5.362720 5.168933 4.272473 5.070329 2.656065 5.264041 5.550939 4.145393 1.761118 0.000000 2.472016 8.002443 6.715727 3.409407 3.036886 4.721596 3.333993 4.047888 3.246506 1.093194 4.434516 3.185329 5.264160 4.575894 5.820263 4.463980 6.480142 5.552814 4.394162 6.674156 5.469298 3.941441 3.543519 4.347860 0.000000 2.482483 6.853884 6.880620 4.641587 4.618088 6.183413 4.070724 3.330220 3.332066 1.093869 3.244370 3.762823 4.706582 4.316895 4.555929 4.953580 5.700222 5.390776 5.614953 5.599732 5.621447 5.587676 4.275789 4.896754 1.768805 0.000000 2.485218 6.864122 7.973487 3.980119 3.820953 5.805348 3.308086 3.337313 4.037138 1.093971 3.376644 4.500851 4.625273 5.176325 4.655517 5.859558 5.635596 6.398914 5.211887 5.609611 6.648233 5.024036 3.080558 4.251846 1.770719 1.775086 0.000000 3.003167 4.492407 8.048024 5.659158 6.051290 7.616546 4.496311 2.164896 4.287598 2.842167 1.084339 5.338071 3.400565 4.734865 2.133135 6.506738 3.878530 6.016936 6.691994 3.358645 6.759146 7.208915 4.497553 4.944043 3.921967 2.511732 2.794092 0.000000 2.976371 8.840828 4.490454 2.968992 2.999083 3.281404 3.527013 4.765064 2.169686 3.137227 5.635456 1.085273 5.566862 3.401652 6.974080 2.130082 6.917131 3.877830 3.129022 7.489740 3.357438 3.143916 4.325812 4.196637 2.535396 3.568825 4.079185 5.476230 0.000000 2.999969 4.490515 6.727534 4.286824 5.497429 5.998558 3.101957 2.167999 3.533225 4.771298 3.401421 4.809323 1.084954 3.355522 3.878135 5.693808 2.131063 4.521178 4.689094 3.358001 5.537627 6.335225 3.630854 2.418065 5.458918 5.208609 5.070903 4.313399 5.349045 0.000000 3.034430 5.563886 4.493819 4.911139 5.925722 6.110560 4.190148 2.866950 2.163202 4.542237 3.800041 3.399325 2.811080 1.084233 4.509564 3.878026 3.704995 2.133881 5.053234 4.435180 3.359255 6.512161 5.064705 3.972512 5.072155 4.551270 5.320321 4.365592 4.313247 2.708719 0.000000 5.043880 2.593692 9.613549 7.620870 8.216423 9.665608 6.265627 3.431969 6.176359 5.293532 2.171131 7.423622 3.876405 6.172197 1.083233 8.465163 3.405427 7.380827 8.579919 2.143469 8.410575 9.399834 6.183685 6.375190 6.382815 4.964745 5.118520 2.478433 7.743141 4.960953 5.424593 0.000000 5.026848 10.292231 2.594953 4.904873 5.087090 4.285891 5.590549 6.533055 3.433293 5.434983 7.441674 2.169636 7.074879 3.876884 8.654622 1.083118 8.336962 3.405092 4.414131 9.016531 2.144677 4.695575 6.543970 5.943828 4.893496 5.587135 6.458545 7.378738 2.473200 6.700404 4.960781 9.436115 0.000000 5.040231 2.593750 8.545907 6.669962 7.817661 8.455985 5.358199 3.432918 5.680919 6.525687 3.877295 7.054026 2.169962 5.196782 3.405321 7.860535 1.083130 6.230352 7.137353 2.144630 7.470468 8.749768 5.586852 4.706615 7.418194 6.731107 6.630080 4.961266 7.652439 2.475523 4.217154 4.283673 8.917914 0.000000 5.065058 7.688240 2.594476 6.269892 7.202386 6.693365 6.032873 5.323431 3.431609 6.347594 6.182552 3.875817 5.212957 2.170997 6.844282 3.405109 5.972791 1.083216 5.930254 6.721348 2.143677 7.375494 7.055963 5.794165 6.568559 6.258203 7.304074 6.605365 4.960633 4.880288 2.479111 7.666063 4.283845 6.252397 0.000000 3.959612 8.686669 5.528198 2.127185 3.232139 2.156744 2.841368 5.154540 3.582172 5.290853 6.509228 3.554163 5.078902 4.146287 7.557904 4.096139 6.353537 4.625883 1.078199 7.453836 4.574462 3.155096 3.720989 2.559097 5.113003 6.103063 5.822821 6.903405 3.671139 4.241080 4.653176 8.579815 4.571091 6.642091 5.390571 0.000000 5.364430 11.202030 7.407268 3.136927 2.102297 2.151494 4.490625 7.153711 5.440128 5.241487 8.091274 4.617715 7.797029 6.681258 9.418989 5.283258 9.163823 7.174958 3.141152 9.859598 6.537903 1.078916 4.741438 5.193438 4.372925 6.109006 5.548734 7.928478 3.714139 7.383209 7.453338 10.202418 5.084118 9.784925 8.207728 4.169648 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3522681 0.1657021 0.1289054 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= 1.10D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.98D-07 NBFU= 580 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52445054253 -1272.52445054 1 1.268060283738e+03 -6.687955823445e+03 2.295911853671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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. PT765.800S Wed Jul 28 07:17:41 2021 GINC-BELVIS23 PAULAPLA 28-Jul-2021 0 Wavefunction flusilazole CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5244505 RMSD=3.177e-09 Dipole=1.5614952,-0.0122352,0.0437819 Quadrupole=-14.4066686,-2.2138173,16.6204859,3.3472388,-3.5625186,-0.5525852 PG=C01 [X(C16H15F2N3Si1)] 0 0.3923893018 0.5819967505 0.8063096309 0 5.966157763 -1.2245224024 -0.6074561214 0 -3.7965349794 -3.4460837481 -0.8142657685 0 -1.3631021327 2.5276809517 -0.281964036 0 -1.9326162253 3.1932899045 0.7594676372 0 -3.499123123 2.6489407324 -0.7774180662 0 0.0437949283 2.1329574662 -0.2705502298 0 2.1346298909 0.0198863737 0.3683789853 0 -0.8884338844 -0.7147618279 0.3159098756 0 0.2316193229 0.9952538641 2.6249137524 0 3.0761554512 -0.2753641559 1.3680413086 0 -2.2308585817 -0.5476464431 0.7023437004 0 2.5331295373 -0.1172464772 -0.9734634455 0 -0.5635996412 -1.8378013701 -0.4615246568 0 4.3683516402 -0.6955151394 1.0515536133 0 -3.2168880335 -1.4587189841 0.3275689075 0 3.8184238408 -0.5357085791 -1.3133559147 0 -1.5333146787 -2.7640729451 -0.8470939336 0 -2.309843992 2.2022122822 -1.1745705261 0 4.7039522318 -0.8148097892 -0.2856902963 0 -2.8383646165 -2.5464800487 -0.4412484682 0 -3.2095602208 3.2414763735 0.4106929459 0 0.6358623468 2.9843161425 0.0720771838 0 0.3289994848 1.9296240002 -1.3045113165 0 -0.7902895859 1.3109401198 2.8510036888 0 0.4602450187 0.1237357105 3.2451850553 0 0.9085097428 1.807440859 2.9058848818 0 2.8114860474 -0.178709888 2.4151322541 0 -2.5289729581 0.3049772007 1.3039897907 0 1.8383353702 0.1006947127 -1.7777571309 0 0.4599830219 -2.0055645047 -0.7772697361 0 5.0987755708 -0.9235067042 1.8182962454 0 -4.2520360489 -1.3321225828 0.620121722 0 4.1302441823 -0.6433271505 -2.3450321466 0 -1.2869062455 -3.6328736738 -1.4452789349 0 -2.0944971807 1.6588570061 -2.0806080912 0 -3.9481477411 3.7263318251 1.0299369584 Gaussian 16 28-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 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/water/CONF26/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flusilazole CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1851.4856136135 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 -0.0373134783 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.027366 0.000000 6.033140 10.014403 0.000000 2.837565 8.240329 6.472311 0.000000 3.496669 9.152933 7.073338 1.360868 0.000000 4.682341 10.228595 6.102388 2.196079 2.261035 0.000000 1.920058 6.816198 6.794811 1.461265 2.468085 3.615995 0.000000 1.882327 4.145047 6.970675 4.352713 5.173580 6.321705 3.040541 0.000000 1.887481 6.935264 4.146621 3.331096 4.069389 4.396085 3.053275 3.111491 0.000000 1.871884 6.946982 6.912269 3.652589 3.604881 5.313095 3.116626 3.108817 3.083857 0.000000 2.872840 3.627066 7.877170 5.503325 6.122885 7.509251 4.204784 1.404624 4.125290 3.359402 0.000000 2.858029 8.328554 3.626622 3.343576 3.753241 3.743843 3.647768 4.414874 1.406898 3.484338 5.355529 0.000000 2.870418 3.625701 7.153402 4.759667 5.822850 6.639149 3.428453 1.406467 3.704943 4.413947 2.408843 5.068447 0.000000 2.894260 6.560117 3.628067 4.441721 5.355082 5.371028 4.021483 3.379377 1.403973 4.264350 4.363065 2.408078 3.579402 0.000000 4.183355 2.363291 8.815457 6.709458 7.410149 8.742293 5.333855 2.442957 5.308044 4.737797 1.395157 6.610097 2.793408 5.283783 0.000000 4.173799 9.233496 2.364190 4.438405 4.845315 4.263041 4.887734 5.552178 2.444444 4.815805 6.487319 1.393830 6.046068 2.793978 7.657839 0.000000 4.180904 2.363370 8.167434 6.107073 7.160760 7.998482 4.738887 2.443784 4.984082 5.542471 2.794393 6.376285 1.393779 4.650074 2.433260 7.282870 0.000000 4.199793 7.659617 2.363976 5.324566 6.183094 5.759338 5.176928 4.762523 2.442975 5.413166 5.687505 2.792825 4.853620 1.395346 6.535553 2.432735 5.815850 0.000000 3.721700 8.975318 5.851779 1.341267 2.205683 1.331045 2.522234 5.186192 3.570809 4.727776 6.450756 3.330281 5.373521 4.458645 7.612539 4.059750 6.713504 5.037284 0.000000 4.661878 1.365489 8.914106 6.926861 7.823123 8.917949 5.514220 2.779558 5.625541 5.634688 2.382342 7.009935 2.381617 5.368848 1.383864 7.970597 1.384975 6.558834 7.686733 0.000000 4.667070 8.904763 1.366206 5.286670 5.933554 5.248048 5.498465 5.654415 2.780415 5.600896 6.588858 2.381639 5.919238 2.382686 7.588892 1.384769 7.008324 1.383912 4.833961 7.740118 0.000000 4.494818 10.255514 6.824113 2.097304 1.324595 1.358879 3.503887 6.240256 4.587857 4.667977 7.266010 3.924330 6.795248 5.793180 8.563606 4.700936 8.162845 6.360696 2.098242 8.919758 5.862084 0.000000 2.523790 6.825550 7.860139 2.080798 2.667069 4.234646 1.092130 3.334958 4.008255 3.261404 4.273180 4.592394 3.783182 4.997625 5.332167 5.886385 4.943551 6.212422 3.292872 5.577698 6.551600 3.868859 0.000000 2.505131 6.497082 6.794013 2.065547 3.312366 3.930619 1.091678 3.115439 3.331769 4.040162 4.421694 4.088668 3.026130 3.962430 5.362720 5.168933 4.272473 5.070329 2.656065 5.264041 5.550939 4.145393 1.761118 0.000000 2.472016 8.002443 6.715727 3.409407 3.036886 4.721596 3.333993 4.047888 3.246506 1.093194 4.434516 3.185329 5.264160 4.575894 5.820263 4.463980 6.480142 5.552814 4.394162 6.674156 5.469298 3.941441 3.543519 4.347860 0.000000 2.482483 6.853884 6.880620 4.641587 4.618088 6.183413 4.070724 3.330220 3.332066 1.093869 3.244370 3.762823 4.706582 4.316895 4.555929 4.953580 5.700222 5.390776 5.614953 5.599732 5.621447 5.587676 4.275789 4.896754 1.768805 0.000000 2.485218 6.864122 7.973487 3.980119 3.820953 5.805348 3.308086 3.337313 4.037138 1.093971 3.376644 4.500851 4.625273 5.176325 4.655517 5.859558 5.635596 6.398914 5.211887 5.609611 6.648233 5.024036 3.080558 4.251846 1.770719 1.775086 0.000000 3.003167 4.492407 8.048024 5.659158 6.051290 7.616546 4.496311 2.164896 4.287598 2.842167 1.084339 5.338071 3.400565 4.734865 2.133135 6.506738 3.878530 6.016936 6.691994 3.358645 6.759146 7.208915 4.497553 4.944043 3.921967 2.511732 2.794092 0.000000 2.976371 8.840828 4.490454 2.968992 2.999083 3.281404 3.527013 4.765064 2.169686 3.137227 5.635456 1.085273 5.566862 3.401652 6.974080 2.130082 6.917131 3.877830 3.129022 7.489740 3.357438 3.143916 4.325812 4.196637 2.535396 3.568825 4.079185 5.476230 0.000000 2.999969 4.490515 6.727534 4.286824 5.497429 5.998558 3.101957 2.167999 3.533225 4.771298 3.401421 4.809323 1.084954 3.355522 3.878135 5.693808 2.131063 4.521178 4.689094 3.358001 5.537627 6.335225 3.630854 2.418065 5.458918 5.208609 5.070903 4.313399 5.349045 0.000000 3.034430 5.563886 4.493819 4.911139 5.925722 6.110560 4.190148 2.866950 2.163202 4.542237 3.800041 3.399325 2.811080 1.084233 4.509564 3.878026 3.704995 2.133881 5.053234 4.435180 3.359255 6.512161 5.064705 3.972512 5.072155 4.551270 5.320321 4.365592 4.313247 2.708719 0.000000 5.043880 2.593692 9.613549 7.620870 8.216423 9.665608 6.265627 3.431969 6.176359 5.293532 2.171131 7.423622 3.876405 6.172197 1.083233 8.465163 3.405427 7.380827 8.579919 2.143469 8.410575 9.399834 6.183685 6.375190 6.382815 4.964745 5.118520 2.478433 7.743141 4.960953 5.424593 0.000000 5.026848 10.292231 2.594953 4.904873 5.087090 4.285891 5.590549 6.533055 3.433293 5.434983 7.441674 2.169636 7.074879 3.876884 8.654622 1.083118 8.336962 3.405092 4.414131 9.016531 2.144677 4.695575 6.543970 5.943828 4.893496 5.587135 6.458545 7.378738 2.473200 6.700404 4.960781 9.436115 0.000000 5.040231 2.593750 8.545907 6.669962 7.817661 8.455985 5.358199 3.432918 5.680919 6.525687 3.877295 7.054026 2.169962 5.196782 3.405321 7.860535 1.083130 6.230352 7.137353 2.144630 7.470468 8.749768 5.586852 4.706615 7.418194 6.731107 6.630080 4.961266 7.652439 2.475523 4.217154 4.283673 8.917914 0.000000 5.065058 7.688240 2.594476 6.269892 7.202386 6.693365 6.032873 5.323431 3.431609 6.347594 6.182552 3.875817 5.212957 2.170997 6.844282 3.405109 5.972791 1.083216 5.930254 6.721348 2.143677 7.375494 7.055963 5.794165 6.568559 6.258203 7.304074 6.605365 4.960633 4.880288 2.479111 7.666063 4.283845 6.252397 0.000000 3.959612 8.686669 5.528198 2.127185 3.232139 2.156744 2.841368 5.154540 3.582172 5.290853 6.509228 3.554163 5.078902 4.146287 7.557904 4.096139 6.353537 4.625883 1.078199 7.453836 4.574462 3.155096 3.720989 2.559097 5.113003 6.103063 5.822821 6.903405 3.671139 4.241080 4.653176 8.579815 4.571091 6.642091 5.390571 0.000000 5.364430 11.202030 7.407268 3.136927 2.102297 2.151494 4.490625 7.153711 5.440128 5.241487 8.091274 4.617715 7.797029 6.681258 9.418989 5.283258 9.163823 7.174958 3.141152 9.859598 6.537903 1.078916 4.741438 5.193438 4.372925 6.109006 5.548734 7.928478 3.714139 7.383209 7.453338 10.202418 5.084118 9.784925 8.207728 4.169648 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3522681 0.1657021 0.1289054 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= 1.10D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.98D-07 NBFU= 580 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52445054253 -1272.52445054 1 1.268060283738e+03 -6.687955823445e+03 2.295911853671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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 5.1939 238.71 0.0053 0.000 78 83 0.13770 78 85 -0.12891 78 86 -0.12763 80 83 0.12527 80 85 -0.25856 80 86 -0.12440 81 83 0.19212 81 85 0.20495 81 86 -0.12953 82 83 0.38149 82 84 -0.10950 82 85 0.19721 82 86 -0.17449 -1272.33357957 2 Singlet-A 5.2082 238.06 0.0052 0.000 78 83 -0.13059 79 83 -0.23542 79 84 -0.28117 81 83 0.33187 81 84 -0.24109 81 86 0.14270 82 83 -0.17775 82 84 0.22695 82 86 -0.10632 3 Singlet-A 5.4967 225.56 0.0709 0.000 78 83 -0.15860 81 85 -0.10058 81 86 0.22115 82 83 0.51676 82 84 0.31116 82 86 0.11536 4 Singlet-A 5.5666 222.73 0.0521 0.000 79 83 0.11118 80 83 -0.13123 81 83 0.49292 81 84 0.23716 81 86 -0.15875 82 84 0.11539 82 86 0.31378 5 Singlet-A 5.6021 221.32 0.0181 0.000 81 84 0.17625 81 85 -0.29955 82 85 0.57806 82 86 0.14819 6 Singlet-A 5.6420 219.75 0.0497 0.000 81 83 -0.16676 81 84 0.15091 81 85 0.29334 81 86 -0.13929 82 83 -0.13706 82 84 0.52199 82 85 0.10713 82 86 -0.12684 7 Singlet-A 5.7088 217.18 0.1048 0.000 79 83 -0.13065 79 84 0.11484 80 83 0.11159 80 85 0.10041 81 84 -0.40525 81 85 0.17419 81 86 -0.13665 82 86 0.45553 8 Singlet-A 5.7889 214.17 0.0231 0.000 79 83 0.16586 79 84 -0.14417 80 83 0.49791 80 84 -0.10690 80 85 0.16011 81 84 0.19458 81 85 0.26338 81 86 0.15777 9 Singlet-A 5.8148 213.22 0.0448 0.000 78 83 0.24371 79 83 -0.14673 80 83 -0.32521 80 84 -0.16621 80 85 0.13165 81 85 0.25896 81 86 0.39465 82 85 0.10040 10 Singlet-A 5.9367 208.84 0.0006 0.000 78 83 0.32860 80 83 0.10647 80 84 0.53353 80 86 0.17121 81 86 0.19027 PT35235.300S Wed Jul 28 07:54:30 2021 GINC-BELVIS23 PAULAPLA 28-Jul-2021 0 Electronic spectrum flusilazole CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5244505 RMSD=2.777e-09 PG=C01 [X(C16H15F2N3Si1)] 0 0.3923893018 0.5819967505 0.8063096309 0 5.966157763 -1.2245224024 -0.6074561214 0 -3.7965349794 -3.4460837481 -0.8142657685 0 -1.3631021327 2.5276809517 -0.281964036 0 -1.9326162253 3.1932899045 0.7594676372 0 -3.499123123 2.6489407324 -0.7774180662 0 0.0437949283 2.1329574662 -0.2705502298 0 2.1346298909 0.0198863737 0.3683789853 0 -0.8884338844 -0.7147618279 0.3159098756 0 0.2316193229 0.9952538641 2.6249137524 0 3.0761554512 -0.2753641559 1.3680413086 0 -2.2308585817 -0.5476464431 0.7023437004 0 2.5331295373 -0.1172464772 -0.9734634455 0 -0.5635996412 -1.8378013701 -0.4615246568 0 4.3683516402 -0.6955151394 1.0515536133 0 -3.2168880335 -1.4587189841 0.3275689075 0 3.8184238408 -0.5357085791 -1.3133559147 0 -1.5333146787 -2.7640729451 -0.8470939336 0 -2.309843992 2.2022122822 -1.1745705261 0 4.7039522318 -0.8148097892 -0.2856902963 0 -2.8383646165 -2.5464800487 -0.4412484682 0 -3.2095602208 3.2414763735 0.4106929459 0 0.6358623468 2.9843161425 0.0720771838 0 0.3289994848 1.9296240002 -1.3045113165 0 -0.7902895859 1.3109401198 2.8510036888 0 0.4602450187 0.1237357105 3.2451850553 0 0.9085097428 1.807440859 2.9058848818 0 2.8114860474 -0.178709888 2.4151322541 0 -2.5289729581 0.3049772007 1.3039897907 0 1.8383353702 0.1006947127 -1.7777571309 0 0.4599830219 -2.0055645047 -0.7772697361 0 5.0987755708 -0.9235067042 1.8182962454 0 -4.2520360489 -1.3321225828 0.620121722 0 4.1302441823 -0.6433271505 -2.3450321466 0 -1.2869062455 -3.6328736738 -1.4452789349 0 -2.0944971807 1.6588570061 -2.0806080912 0 -3.9481477411 3.7263318251 1.0299369584 Gaussian 16 28-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 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/water/CONF26/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flusilazole CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1851.4856136135 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 -0.0373134783 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.027366 0.000000 6.033140 10.014403 0.000000 2.837565 8.240329 6.472311 0.000000 3.496669 9.152933 7.073338 1.360868 0.000000 4.682341 10.228595 6.102388 2.196079 2.261035 0.000000 1.920058 6.816198 6.794811 1.461265 2.468085 3.615995 0.000000 1.882327 4.145047 6.970675 4.352713 5.173580 6.321705 3.040541 0.000000 1.887481 6.935264 4.146621 3.331096 4.069389 4.396085 3.053275 3.111491 0.000000 1.871884 6.946982 6.912269 3.652589 3.604881 5.313095 3.116626 3.108817 3.083857 0.000000 2.872840 3.627066 7.877170 5.503325 6.122885 7.509251 4.204784 1.404624 4.125290 3.359402 0.000000 2.858029 8.328554 3.626622 3.343576 3.753241 3.743843 3.647768 4.414874 1.406898 3.484338 5.355529 0.000000 2.870418 3.625701 7.153402 4.759667 5.822850 6.639149 3.428453 1.406467 3.704943 4.413947 2.408843 5.068447 0.000000 2.894260 6.560117 3.628067 4.441721 5.355082 5.371028 4.021483 3.379377 1.403973 4.264350 4.363065 2.408078 3.579402 0.000000 4.183355 2.363291 8.815457 6.709458 7.410149 8.742293 5.333855 2.442957 5.308044 4.737797 1.395157 6.610097 2.793408 5.283783 0.000000 4.173799 9.233496 2.364190 4.438405 4.845315 4.263041 4.887734 5.552178 2.444444 4.815805 6.487319 1.393830 6.046068 2.793978 7.657839 0.000000 4.180904 2.363370 8.167434 6.107073 7.160760 7.998482 4.738887 2.443784 4.984082 5.542471 2.794393 6.376285 1.393779 4.650074 2.433260 7.282870 0.000000 4.199793 7.659617 2.363976 5.324566 6.183094 5.759338 5.176928 4.762523 2.442975 5.413166 5.687505 2.792825 4.853620 1.395346 6.535553 2.432735 5.815850 0.000000 3.721700 8.975318 5.851779 1.341267 2.205683 1.331045 2.522234 5.186192 3.570809 4.727776 6.450756 3.330281 5.373521 4.458645 7.612539 4.059750 6.713504 5.037284 0.000000 4.661878 1.365489 8.914106 6.926861 7.823123 8.917949 5.514220 2.779558 5.625541 5.634688 2.382342 7.009935 2.381617 5.368848 1.383864 7.970597 1.384975 6.558834 7.686733 0.000000 4.667070 8.904763 1.366206 5.286670 5.933554 5.248048 5.498465 5.654415 2.780415 5.600896 6.588858 2.381639 5.919238 2.382686 7.588892 1.384769 7.008324 1.383912 4.833961 7.740118 0.000000 4.494818 10.255514 6.824113 2.097304 1.324595 1.358879 3.503887 6.240256 4.587857 4.667977 7.266010 3.924330 6.795248 5.793180 8.563606 4.700936 8.162845 6.360696 2.098242 8.919758 5.862084 0.000000 2.523790 6.825550 7.860139 2.080798 2.667069 4.234646 1.092130 3.334958 4.008255 3.261404 4.273180 4.592394 3.783182 4.997625 5.332167 5.886385 4.943551 6.212422 3.292872 5.577698 6.551600 3.868859 0.000000 2.505131 6.497082 6.794013 2.065547 3.312366 3.930619 1.091678 3.115439 3.331769 4.040162 4.421694 4.088668 3.026130 3.962430 5.362720 5.168933 4.272473 5.070329 2.656065 5.264041 5.550939 4.145393 1.761118 0.000000 2.472016 8.002443 6.715727 3.409407 3.036886 4.721596 3.333993 4.047888 3.246506 1.093194 4.434516 3.185329 5.264160 4.575894 5.820263 4.463980 6.480142 5.552814 4.394162 6.674156 5.469298 3.941441 3.543519 4.347860 0.000000 2.482483 6.853884 6.880620 4.641587 4.618088 6.183413 4.070724 3.330220 3.332066 1.093869 3.244370 3.762823 4.706582 4.316895 4.555929 4.953580 5.700222 5.390776 5.614953 5.599732 5.621447 5.587676 4.275789 4.896754 1.768805 0.000000 2.485218 6.864122 7.973487 3.980119 3.820953 5.805348 3.308086 3.337313 4.037138 1.093971 3.376644 4.500851 4.625273 5.176325 4.655517 5.859558 5.635596 6.398914 5.211887 5.609611 6.648233 5.024036 3.080558 4.251846 1.770719 1.775086 0.000000 3.003167 4.492407 8.048024 5.659158 6.051290 7.616546 4.496311 2.164896 4.287598 2.842167 1.084339 5.338071 3.400565 4.734865 2.133135 6.506738 3.878530 6.016936 6.691994 3.358645 6.759146 7.208915 4.497553 4.944043 3.921967 2.511732 2.794092 0.000000 2.976371 8.840828 4.490454 2.968992 2.999083 3.281404 3.527013 4.765064 2.169686 3.137227 5.635456 1.085273 5.566862 3.401652 6.974080 2.130082 6.917131 3.877830 3.129022 7.489740 3.357438 3.143916 4.325812 4.196637 2.535396 3.568825 4.079185 5.476230 0.000000 2.999969 4.490515 6.727534 4.286824 5.497429 5.998558 3.101957 2.167999 3.533225 4.771298 3.401421 4.809323 1.084954 3.355522 3.878135 5.693808 2.131063 4.521178 4.689094 3.358001 5.537627 6.335225 3.630854 2.418065 5.458918 5.208609 5.070903 4.313399 5.349045 0.000000 3.034430 5.563886 4.493819 4.911139 5.925722 6.110560 4.190148 2.866950 2.163202 4.542237 3.800041 3.399325 2.811080 1.084233 4.509564 3.878026 3.704995 2.133881 5.053234 4.435180 3.359255 6.512161 5.064705 3.972512 5.072155 4.551270 5.320321 4.365592 4.313247 2.708719 0.000000 5.043880 2.593692 9.613549 7.620870 8.216423 9.665608 6.265627 3.431969 6.176359 5.293532 2.171131 7.423622 3.876405 6.172197 1.083233 8.465163 3.405427 7.380827 8.579919 2.143469 8.410575 9.399834 6.183685 6.375190 6.382815 4.964745 5.118520 2.478433 7.743141 4.960953 5.424593 0.000000 5.026848 10.292231 2.594953 4.904873 5.087090 4.285891 5.590549 6.533055 3.433293 5.434983 7.441674 2.169636 7.074879 3.876884 8.654622 1.083118 8.336962 3.405092 4.414131 9.016531 2.144677 4.695575 6.543970 5.943828 4.893496 5.587135 6.458545 7.378738 2.473200 6.700404 4.960781 9.436115 0.000000 5.040231 2.593750 8.545907 6.669962 7.817661 8.455985 5.358199 3.432918 5.680919 6.525687 3.877295 7.054026 2.169962 5.196782 3.405321 7.860535 1.083130 6.230352 7.137353 2.144630 7.470468 8.749768 5.586852 4.706615 7.418194 6.731107 6.630080 4.961266 7.652439 2.475523 4.217154 4.283673 8.917914 0.000000 5.065058 7.688240 2.594476 6.269892 7.202386 6.693365 6.032873 5.323431 3.431609 6.347594 6.182552 3.875817 5.212957 2.170997 6.844282 3.405109 5.972791 1.083216 5.930254 6.721348 2.143677 7.375494 7.055963 5.794165 6.568559 6.258203 7.304074 6.605365 4.960633 4.880288 2.479111 7.666063 4.283845 6.252397 0.000000 3.959612 8.686669 5.528198 2.127185 3.232139 2.156744 2.841368 5.154540 3.582172 5.290853 6.509228 3.554163 5.078902 4.146287 7.557904 4.096139 6.353537 4.625883 1.078199 7.453836 4.574462 3.155096 3.720989 2.559097 5.113003 6.103063 5.822821 6.903405 3.671139 4.241080 4.653176 8.579815 4.571091 6.642091 5.390571 0.000000 5.364430 11.202030 7.407268 3.136927 2.102297 2.151494 4.490625 7.153711 5.440128 5.241487 8.091274 4.617715 7.797029 6.681258 9.418989 5.283258 9.163823 7.174958 3.141152 9.859598 6.537903 1.078916 4.741438 5.193438 4.372925 6.109006 5.548734 7.928478 3.714139 7.383209 7.453338 10.202418 5.084118 9.784925 8.207728 4.169648 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3522681 0.1657021 0.1289054 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= 1.11D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 9.59D-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= 1099 1099 1099 1099 1099 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52887833493 -1272.59619147487 -0.067313139944 -1272.59625957938 -0.000068104512 -1272.59652744101 -0.000267861628 -1272.59655155157 -0.000024110556 -1272.59655491287 -0.000003361303 -1272.59655532598 -0.000000413104 -1272.59655536621 -0.000000040239 -1272.59655536936 -0.000000003146 -1272.59655536956 -0.000000000195 -1272.59655536981 -0.000000000259 -1272.59655537 11 1.267708489458e+03 -6.688134212084e+03 2.296369931763e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772277851 LenY= 3770993029 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. PT31544.100S Wed Jul 28 08:27:26 2021 GINC-BELVIS23 PAULAPLA 28-Jul-2021 0 Single Point flusilazole CONF26water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5965554 RMSD=5.189e-09 Dipole=1.5614482,-0.0554036,0.026131 Quadrupole=-13.7356848,-2.2632091,15.9988938,3.5380673,-3.5179936,-0.4890852 PG=C01 [X(C16H15F2N3Si1)] 0 0.3923893018 0.5819967505 0.8063096309 0 5.966157763 -1.2245224024 -0.6074561214 0 -3.7965349794 -3.4460837481 -0.8142657685 0 -1.3631021327 2.5276809517 -0.281964036 0 -1.9326162253 3.1932899045 0.7594676372 0 -3.499123123 2.6489407324 -0.7774180662 0 0.0437949283 2.1329574662 -0.2705502298 0 2.1346298909 0.0198863737 0.3683789853 0 -0.8884338844 -0.7147618279 0.3159098756 0 0.2316193229 0.9952538641 2.6249137524 0 3.0761554512 -0.2753641559 1.3680413086 0 -2.2308585817 -0.5476464431 0.7023437004 0 2.5331295373 -0.1172464772 -0.9734634455 0 -0.5635996412 -1.8378013701 -0.4615246568 0 4.3683516402 -0.6955151394 1.0515536133 0 -3.2168880335 -1.4587189841 0.3275689075 0 3.8184238408 -0.5357085791 -1.3133559147 0 -1.5333146787 -2.7640729451 -0.8470939336 0 -2.309843992 2.2022122822 -1.1745705261 0 4.7039522318 -0.8148097892 -0.2856902963 0 -2.8383646165 -2.5464800487 -0.4412484682 0 -3.2095602208 3.2414763735 0.4106929459 0 0.6358623468 2.9843161425 0.0720771838 0 0.3289994848 1.9296240002 -1.3045113165 0 -0.7902895859 1.3109401198 2.8510036888 0 0.4602450187 0.1237357105 3.2451850553 0 0.9085097428 1.807440859 2.9058848818 0 2.8114860474 -0.178709888 2.4151322541 0 -2.5289729581 0.3049772007 1.3039897907 0 1.8383353702 0.1006947127 -1.7777571309 0 0.4599830219 -2.0055645047 -0.7772697361 0 5.0987755708 -0.9235067042 1.8182962454 0 -4.2520360489 -1.3321225828 0.620121722 0 4.1302441823 -0.6433271505 -2.3450321466 0 -1.2869062455 -3.6328736738 -1.4452789349 0 -2.0944971807 1.6588570061 -2.0806080912 0 -3.9481477411 3.7263318251 1.0299369584