Gaussian 16 GINC-BELVIS18 PAULAPLA Optimization flusilazole CONF35 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-2587842/Gau-8464.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587842/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF35/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 CONF35 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 1.9117 1.8736 1.8799 1.872 1.3419 1.3414 1.3333 1.4487 1.3316 1.3099 1.3145 1.3422 1.0911 1.0895 1.3957 1.398 1.3978 1.3969 1.0914 1.0909 1.0915 1.3882 1.0832 1.3868 1.0836 1.3858 1.0838 1.3878 1.0831 1.3803 1.0819 1.3812 1.0819 1.3817 1.082 1.3806 1.082 1.0786 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 37 107.6204 107.7024 107.9607 109.5635 111.6519 112.1469 121.6875 109.5798 128.3241 102.4092 101.759 111.5567 112.1468 110.1585 108.8817 107.6943 106.1652 121.0754 121.0742 117.7554 120.745 121.6262 117.6023 110.6854 111.6436 111.6054 107.4718 107.2946 107.9356 121.6639 120.4099 117.9262 121.8064 120.586 117.6075 121.7017 120.4407 117.8568 121.7071 120.3527 117.9401 118.3145 121.0138 120.6717 118.3102 120.9918 120.698 118.3064 121.0417 120.6519 118.4012 120.9644 120.6344 110.707 122.9724 126.3034 118.9216 118.8217 122.2566 118.8776 118.9518 122.1706 115.5359 121.2273 123.2351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44.523 166.966 -75.0247 -73.5226 48.9204 166.9297 165.1813 -72.3757 45.6336 102.0551 -74.322 -141.1078 42.515 -16.2514 167.3715 -38.2331 143.6844 -155.0185 26.899 80.4123 -97.6701 62.215 -178.1092 -57.2123 -179.6821 -60.0062 60.8906 -56.2779 63.398 -175.7052 173.8305 0.593 -94.9056 140.7961 26.0898 76.9644 -47.3338 -162.0402 -0.9979 -179.5733 -173.6599 7.7647 -0.0174 179.5125 0.9037 179.4207 -0.551 179.9297 -176.2387 3.7288 0.255 -179.7775 176.1479 -4.1828 -0.3458 179.3234 -178.6422 1.4078 -0.4846 179.5654 178.5759 -1.5638 0.4356 -179.7041 0.08 -179.9712 -179.8883 0.0605 0.1548 -179.7958 -179.8938 0.1556 0.0972 -179.8953 -179.5803 0.4272 -0.0596 179.8911 -179.9231 0.0276 179.7981 -0.3471 -0.1508 179.7039 -179.8023 0.248 0.1484 -179.8013 -179.8847 0.2604 0.1078 -179.7471 179.7558 -0.2946 -0.1951 179.7545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1896.1381495258 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= 1.13D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.60D-07 NBFU= 580 Berny optimization. local minimum Step number 19 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00341 0.00855 0.00976 0.01121 0.01658 0.01810 0.01897 0.02090 0.02175 0.02198 0.02204 0.02222 0.02233 0.02266 0.02280 0.02296 0.02296 0.02303 0.02308 0.02322 0.02340 0.02355 0.02444 0.02664 0.02706 0.04376 0.04685 0.05460 0.05561 0.05603 0.06002 0.06140 0.06344 0.07090 0.09700 0.12467 0.15054 0.15161 0.15854 0.15946 0.15988 0.15994 0.16000 0.16002 0.16005 0.16007 0.16014 0.16030 0.16174 0.16343 0.16986 0.19236 0.20038 0.20815 0.21181 0.21686 0.21990 0.22008 0.22989 0.23157 0.23501 0.23706 0.23946 0.24807 0.24999 0.25004 0.26222 0.28182 0.30473 0.34543 0.34641 0.34689 0.34828 0.34886 0.35597 0.35644 0.35654 0.35676 0.35744 0.35756 0.35759 0.35832 0.36149 0.36267 0.39447 0.42647 0.43010 0.43042 0.43211 0.44387 0.46493 0.46581 0.47824 0.47917 0.48230 0.48744 0.48781 0.49812 0.52521 0.54362 0.54895 0.56834 0.60390 0.62966 -1.20919478e-07 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 3.62289 3.55645 3.56900 3.53905 2.58136 2.58120 2.57102 2.76690 2.53659 2.50194 2.51632 2.56834 2.06414 2.06092 2.65322 2.65823 2.65745 2.65318 2.06811 2.06703 2.06728 2.63750 2.04947 2.63373 2.05046 2.63229 2.04975 2.63693 2.04862 2.61452 2.04684 2.61738 2.04694 2.61786 2.04685 2.61471 2.04708 2.03718 2.03865 1.89802 1.86806 1.87456 1.91390 1.95511 1.95101 2.12444 1.90945 2.24397 1.79394 1.79032 1.97456 1.92697 1.92199 1.89004 1.87195 1.87484 2.11565 2.10824 2.05893 2.09487 2.13136 2.05677 1.91781 1.93820 1.94191 1.88521 1.88677 1.89223 2.12088 2.09999 2.06232 2.12286 2.10199 2.05832 2.12109 2.10149 2.06060 2.12196 2.09817 2.06304 2.05908 2.12656 2.09755 2.05896 2.12672 2.09750 2.05932 2.12635 2.09752 2.05997 2.12601 2.09720 1.92785 2.14451 2.21078 2.06884 2.06727 2.14707 2.06780 2.06955 2.14583 2.00311 2.12392 2.15613 0.87987 3.00114 -1.21458 -1.18650 0.93477 3.00223 2.99906 -1.16285 0.90461 1.94932 -1.16263 -2.29662 0.87462 -0.11984 3.05139 -0.78835 2.37435 -2.84436 0.31834 1.25968 -1.86081 1.05048 3.13518 -1.03851 3.13349 -1.06500 1.04450 -0.99364 1.09106 -3.08263 3.04833 0.00850 -1.71347 2.42780 0.40936 1.30526 -0.83665 -2.85509 -0.01340 3.13679 -3.04424 0.10595 -0.00106 3.13356 0.01181 -3.13879 -0.00662 -3.14109 -3.11246 0.03015 0.00030 -3.14027 3.11083 -0.03502 -0.00206 3.13527 -3.12556 0.02312 -0.00418 -3.13869 3.12534 -0.02033 0.00442 -3.14126 0.00155 -3.13962 -3.14104 0.00098 0.00052 -3.13667 3.13520 -0.00200 0.00188 -3.14049 -3.13555 0.00526 -0.00098 3.13734 -3.13857 -0.00025 -3.14153 -0.00177 -0.00036 3.13941 -3.13754 0.00319 -0.00027 3.14046 3.13985 0.00009 -0.00097 -3.14074 3.13776 -0.00297 -0.00061 -3.14134 -0.00002 0.00001 -0.00001 -0.00000 -0.00004 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00002 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 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0.00022 -0.00011 -0.00008 0.00015 -0.00007 -0.00009 0.00017 -0.00008 -0.00021 0.00009 0.00012 -0.00006 -0.00004 0.00011 -0.00011 -0.00007 0.00018 -0.00003 -0.00003 0.00006 0.00212 0.00203 0.00295 0.00213 0.00204 0.00297 0.00223 0.00215 0.00307 0.00374 0.00356 0.00334 0.00316 0.00421 0.00404 -0.00633 -0.00865 -0.00555 -0.00787 -0.00670 -0.00902 -0.00212 -0.00228 -0.00216 -0.00288 -0.00304 -0.00292 -0.00182 -0.00198 -0.00186 0.00037 -0.00063 -0.00257 -0.00293 -0.00354 -0.00131 -0.00168 -0.00229 0.00089 0.00056 -0.00023 -0.00056 0.00018 0.00031 -0.00072 -0.00038 0.00033 0.00020 -0.00021 -0.00023 -0.00004 -0.00006 0.00027 -0.00047 0.00011 -0.00064 -0.00205 -0.00206 0.00018 0.00017 0.00231 0.00283 0.00005 0.00057 -0.00006 -0.00013 -0.00003 -0.00010 -0.00044 0.00017 -0.00042 0.00018 -0.00008 -0.00026 0.00064 0.00046 -0.00001 -0.00014 -0.00052 -0.00065 0.00004 0.00009 0.00011 0.00016 0.00010 0.00048 -0.00049 -0.00011 0.00003 -0.00002 0.00020 0.00016 0.00012 -0.00026 0.00024 -0.00014 0.00025 -0.00004 0.00018 0.00016 0.00017 0.00014 0.00006 -0.00008 -0.00016 -0.00030 -0.00006 -0.00028 0.00004 0.00006 0.00015 0.00017 0.00005 0.00028 0.00010 0.00010 0.00011 0.00026 0.00004 0.00031 0.00004 0.00025 0.00010 0.00022 0.00011 0.00016 0.00002 0.00009 0.00002 0.00018 0.00001 0.00022 0.00002 0.00004 0.00012 0.00071 0.00026 0.00029 -0.00043 -0.00060 -0.00013 -0.00008 -0.00030 0.00027 0.00015 -0.00008 0.00006 -0.00043 0.00053 0.00030 0.00029 -0.00078 0.00013 -0.00013 -0.00000 0.00102 -0.00094 -0.00013 0.00037 0.00014 0.00001 -0.00014 -0.00022 -0.00018 -0.00001 0.00010 -0.00009 0.00006 -0.00003 -0.00002 -0.00003 0.00003 0.00001 0.00004 0.00008 -0.00012 0.00007 -0.00019 0.00012 0.00012 -0.00023 0.00011 0.00009 -0.00015 0.00006 0.00009 -0.00017 0.00008 0.00018 -0.00009 -0.00010 0.00007 0.00004 -0.00011 0.00012 0.00007 -0.00018 0.00003 0.00002 -0.00005 -0.00242 -0.00230 -0.00321 -0.00243 -0.00231 -0.00321 -0.00256 -0.00245 -0.00335 -0.00403 -0.00383 -0.00356 -0.00336 -0.00448 -0.00428 0.00650 0.00892 0.00575 0.00816 0.00693 0.00935 0.00228 0.00243 0.00230 0.00297 0.00313 0.00300 0.00186 0.00202 0.00189 -0.00032 0.00067 0.00259 0.00289 0.00350 0.00136 0.00165 0.00227 -0.00091 -0.00058 0.00020 0.00053 -0.00023 -0.00032 0.00071 0.00036 -0.00028 -0.00020 0.00021 0.00025 0.00001 0.00005 -0.00029 0.00042 -0.00009 0.00061 0.00213 0.00214 -0.00020 -0.00019 -0.00238 -0.00294 -0.00003 -0.00059 0.00007 0.00013 0.00004 0.00010 0.00043 -0.00016 0.00042 -0.00017 0.00009 0.00025 -0.00060 -0.00044 0.00002 0.00014 0.00057 0.00069 -0.00006 -0.00008 -0.00012 -0.00014 -0.00012 -0.00045 0.00047 0.00013 -0.00002 0.00000 -0.00018 -0.00016 -0.00010 0.00023 -0.00022 0.00011 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00010 0.00001 -0.00003 -0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00006 -0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00030 -0.00027 -0.00025 -0.00030 -0.00027 -0.00025 -0.00033 -0.00030 -0.00028 -0.00030 -0.00027 -0.00023 -0.00020 -0.00027 -0.00025 0.00017 0.00027 0.00020 0.00029 0.00023 0.00033 0.00015 0.00015 0.00014 0.00009 0.00009 0.00008 0.00004 0.00004 0.00003 0.00005 0.00004 0.00003 -0.00005 -0.00004 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00002 -0.00002 0.00004 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00007 0.00007 -0.00002 -0.00002 -0.00007 -0.00011 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00000 0.00004 0.00004 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00003 3.62287 3.55647 3.56899 3.53905 2.58133 2.58118 2.57104 2.76690 2.53661 2.50195 2.51632 2.56836 2.06413 2.06093 2.65322 2.65822 2.65745 2.65318 2.06811 2.06703 2.06728 2.63749 2.04947 2.63373 2.05047 2.63227 2.04975 2.63692 2.04862 2.61451 2.04684 2.61738 2.04694 2.61786 2.04685 2.61471 2.04708 2.03718 2.03864 1.89796 1.86816 1.87457 1.91387 1.95510 1.95099 2.12442 1.90949 2.24396 1.79392 1.79034 1.97459 1.92702 1.92193 1.89001 1.87192 1.87486 2.11565 2.10825 2.05892 2.09492 2.13130 2.05678 1.91782 1.93818 1.94191 1.88522 1.88677 1.89223 2.12088 2.09999 2.06231 2.12285 2.10200 2.05832 2.12109 2.10150 2.06059 2.12196 2.09817 2.06305 2.05908 2.12656 2.09755 2.05897 2.12671 2.09750 2.05932 2.12635 2.09751 2.05997 2.12601 2.09720 1.92783 2.14452 2.21080 2.06884 2.06728 2.14706 2.06781 2.06955 2.14583 2.00312 2.12391 2.15614 0.87957 3.00087 -1.21483 -1.18680 0.93450 3.00198 2.99873 -1.16316 0.90433 1.94903 -1.16290 -2.29684 0.87442 -0.12011 3.05115 -0.78817 2.37462 -2.84416 0.31863 1.25992 -1.86048 1.05064 3.13533 -1.03837 3.13358 -1.06491 1.04458 -0.99360 1.09110 -3.08260 3.04839 0.00854 -1.71344 2.42775 0.40933 1.30531 -0.83668 -2.85511 -0.01341 3.13678 -3.04427 0.10592 -0.00111 3.13355 0.01179 -3.13880 -0.00658 -3.14110 -3.11246 0.03016 0.00028 -3.14029 3.11082 -0.03506 -0.00205 3.13525 -3.12549 0.02319 -0.00420 -3.13871 3.12527 -0.02044 0.00444 -3.14128 0.00156 -3.13962 -3.14104 0.00097 0.00051 -3.13667 3.13519 -0.00199 0.00188 -3.14051 -3.13551 0.00528 -0.00097 3.13734 -3.13852 -0.00021 -3.14155 -0.00177 -0.00036 3.13942 -3.13755 0.00323 -0.00029 3.14049 3.13986 0.00007 -0.00095 -3.14074 3.13778 -0.00301 -0.00059 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001690 0.000424 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.590627e-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 1.9171 1.882 1.8886 1.8728 1.366 1.3659 1.3605 1.4642 1.3423 1.324 1.3316 1.3591 1.0923 1.0906 1.404 1.4067 1.4063 1.404 1.0944 1.0938 1.094 1.3957 1.0845 1.3937 1.0851 1.3929 1.0847 1.3954 1.0841 1.3835 1.0831 1.3851 1.0832 1.3853 1.0831 1.3836 1.0833 1.078 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 108.7483 107.0321 107.4042 109.6585 112.0193 111.7846 121.7214 109.4037 128.57 102.7852 102.578 113.1337 110.407 110.1217 108.2912 107.2546 107.4205 121.2175 120.7935 117.9681 120.0272 122.1178 117.8444 109.8827 111.0509 111.2631 108.0148 108.104 108.4167 121.5172 120.3206 118.1621 121.6308 120.4349 117.9331 121.5293 120.4066 118.0636 121.5794 120.2165 118.2037 117.9766 121.8427 120.1808 117.9698 121.852 120.1778 117.9905 121.8307 120.1788 118.0276 121.8114 120.1607 110.4579 122.8715 126.6685 118.5357 118.446 123.0182 118.4764 118.5763 122.9473 114.7698 121.6917 123.5372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50.413 171.9527 -69.5903 -67.9815 53.5582 172.0152 171.8336 -66.6267 51.8303 111.688 -66.6138 -131.5864 50.1118 -6.8663 174.8319 -45.1689 136.0403 -162.9697 18.2396 72.1745 -106.6163 60.1883 179.6326 -59.5022 179.5357 -61.02 59.8452 -56.9311 62.5132 -176.6216 174.6567 0.4872 -98.1746 139.1027 23.4548 74.7861 -47.9366 -163.5845 -0.7676 179.7251 -174.4223 6.0704 -0.0607 179.5398 0.6765 -179.8393 -0.3792 -179.9714 -178.331 1.7272 0.0173 -179.9244 178.2375 -2.0064 -0.1182 179.638 -179.0814 1.3246 -0.2396 -179.8337 179.069 -1.1649 0.253 -179.9809 0.0887 -179.8871 -179.9684 0.0559 0.0296 -179.7182 179.6335 -0.1144 0.1078 -179.937 -179.6539 0.3014 -0.056 179.7563 -179.8266 -0.0144 -179.9966 -0.1014 -0.0204 179.8748 -179.7678 0.183 -0.0156 179.9353 179.9003 0.005 -0.0557 -179.951 179.7806 -0.1702 -0.0348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0386591715 PCM SMD-Coulomb. 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6.917811 6.903994 4.330551 5.037987 6.287869 3.060454 3.098923 3.113148 0.000000 2.856237 3.601154 8.080304 4.307204 4.197661 5.627537 3.965462 1.395709 4.272451 3.354466 0.000000 2.859100 8.196048 3.599658 3.903524 5.164166 4.904847 3.377604 4.334224 1.397834 3.827144 5.549369 0.000000 2.858097 3.599026 6.714060 3.342343 3.341796 3.843403 3.694315 1.397978 3.441376 4.395939 2.391582 4.656777 0.000000 2.870355 6.608459 3.601432 4.568724 5.468870 5.260463 4.292032 3.358867 1.396856 3.997645 4.492609 2.390508 3.414542 0.000000 4.160889 2.344738 8.993340 5.186426 4.783248 6.142810 5.120500 2.430912 5.419312 4.727096 1.388219 6.738279 2.776033 5.421208 0.000000 4.165732 9.094405 2.344538 5.054768 6.304404 5.645568 4.710390 5.461528 2.433248 5.066772 6.703894 1.386834 5.584309 2.776626 7.815927 0.000000 4.160426 2.344708 7.773386 4.405993 4.041605 4.541616 4.908700 2.431209 4.782418 5.521980 2.776754 6.014155 1.385772 4.556540 2.418737 6.866893 0.000000 4.173613 7.677807 2.344919 5.590755 6.559866 5.961269 5.411500 4.716265 2.432045 5.198056 5.849318 2.774528 4.587928 1.387782 6.700686 2.417565 5.619485 0.000000 3.503721 6.822968 6.297246 1.331599 2.177371 1.314534 2.502834 3.949223 3.601088 5.216136 5.177829 3.711372 3.636134 4.421194 5.964855 4.580178 4.670692 5.178959 0.000000 4.647549 1.341942 8.832212 5.198256 4.689018 5.650185 5.483765 2.775725 5.598450 5.626821 2.377032 6.905034 2.375995 5.420698 1.380347 7.857912 1.381705 6.576625 5.723024 0.000000 4.658299 8.838345 1.341440 5.767809 6.897266 6.111444 5.553017 5.587461 2.778747 5.617930 6.800738 2.376543 5.526648 2.377973 7.770870 1.381226 6.670007 1.380631 5.221445 7.687683 0.000000 4.479456 5.833992 8.097476 2.060153 1.309889 1.342246 3.454873 4.148103 5.133981 6.115153 5.029524 5.586231 3.608209 5.772383 5.412916 6.530467 4.106853 6.692998 2.061259 4.984417 7.007733 0.000000 2.533370 7.815120 6.578734 2.076589 3.229432 3.976787 1.091128 4.009984 3.198283 3.393337 4.958073 3.047014 4.619719 4.554596 6.166370 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3.180738 4.064827 4.417688 4.067638 5.175746 5.168286 5.769154 5.167601 6.375385 3.342369 5.602300 6.586048 3.795167 1.759482 0.000000 2.469642 8.009418 6.770773 4.636530 5.602103 6.630755 3.236868 4.049716 3.292941 1.094396 4.436146 3.494173 5.268617 4.429959 5.824682 4.705917 6.485466 5.445137 5.398947 6.679490 5.523060 6.658998 3.118929 3.431551 0.000000 2.485038 6.893207 6.872696 5.233119 6.000797 7.083358 4.022960 3.344962 3.356462 1.093825 3.357737 4.107294 4.663532 4.018046 4.654187 5.212808 5.676915 5.143015 5.993851 5.634392 5.618793 7.015624 4.309928 4.208589 1.770474 0.000000 2.487977 6.854816 7.995000 4.581148 5.155604 6.677461 3.251972 3.338804 4.063011 1.093955 3.267733 4.714929 4.700712 5.027960 4.571478 6.030115 5.693104 6.281648 5.639055 5.601460 6.670357 6.357041 3.624363 2.998487 1.771581 1.774616 0.000000 3.003629 4.493131 8.374550 5.046347 5.187105 6.711939 4.273433 2.164475 4.501009 2.833927 1.084534 5.692209 3.400697 4.846252 2.133782 6.886612 3.878392 6.199225 6.020807 3.358560 7.063798 6.202477 5.106328 4.114670 3.920725 2.729760 2.558579 0.000000 2.984310 8.775517 4.489985 3.734523 5.082535 4.984677 3.041318 4.728266 2.168138 3.611641 5.835755 1.085059 5.262717 3.400020 7.120725 2.129927 6.651992 3.876908 3.680064 7.429962 3.357288 5.626453 2.408395 3.962120 3.128456 4.190283 4.470513 5.880930 0.000000 2.997875 4.490317 6.194035 2.909918 3.069818 3.146878 3.496344 2.167896 3.191234 4.782286 3.400967 4.293590 1.084683 3.124048 3.878283 5.116415 2.130363 4.173029 2.951056 3.357682 5.029814 3.154674 4.330257 4.122857 5.462625 5.118423 5.196203 4.312993 4.816481 0.000000 3.027256 5.600680 4.493471 4.716927 5.420389 5.341549 4.566970 2.854713 2.162976 4.223280 3.770924 3.398060 2.851326 1.084085 4.503291 3.877396 3.758505 2.133602 4.665882 4.463723 3.358749 5.709746 5.064639 5.357757 4.799749 4.027826 5.040934 4.310480 4.311432 2.766860 0.000000 5.044151 2.594058 9.868642 6.441282 6.131406 7.608072 6.123835 3.431890 6.319788 5.294954 2.171712 7.659316 3.876736 6.264920 1.083139 8.734609 3.405774 7.529158 7.310052 2.143393 8.640716 6.887963 7.118594 5.918334 6.387090 5.104001 4.986635 2.479283 8.003568 4.961008 5.407631 0.000000 5.033599 10.209983 2.594322 5.633799 6.951047 6.118510 5.336008 6.485495 3.433493 5.723683 7.659801 2.170048 6.716584 3.876472 8.825687 1.083192 8.010325 3.404863 5.049034 8.942121 2.144770 7.125514 4.756625 6.344215 5.246654 5.984795 6.715956 7.816558 2.473926 6.066633 4.960215 9.748216 0.000000 5.037754 2.594023 8.115922 4.953587 4.489412 4.786397 5.606824 3.432235 5.470079 6.537758 3.876971 6.690965 2.169098 5.062835 3.405490 7.428243 1.083148 5.987067 5.100958 2.144973 7.088499 4.364226 6.581997 5.917163 7.424394 6.682711 6.718418 4.961151 7.259586 2.474780 4.291776 4.283955 8.418830 0.000000 5.062154 7.677281 2.594618 6.325282 7.201963 6.410717 6.327428 5.289788 3.432077 6.129372 6.246124 3.875162 5.069251 2.171227 6.907733 3.405037 5.853593 1.083268 5.802775 6.704568 2.143381 7.191939 6.509564 7.294811 6.382559 5.877067 7.110066 6.727199 4.959771 4.623310 2.479014 7.778259 4.283643 6.069167 0.000000 3.630298 7.834471 5.248342 2.129488 3.232937 2.156326 2.852391 4.530247 3.132546 5.221945 5.900081 2.946279 4.295299 3.887920 6.846083 3.582299 5.505716 4.397331 1.078031 6.642440 4.233991 3.155979 2.766373 3.830295 5.230818 5.932218 5.802058 6.404883 2.958872 3.426261 4.504251 7.886186 4.028799 5.748967 5.261967 0.000000 5.519954 6.262501 8.875382 3.137315 2.101768 2.151997 4.491624 5.066299 6.128116 7.149711 5.992567 6.678623 4.254610 6.551995 6.227813 7.529931 4.557931 7.417180 3.142506 5.563964 7.837996 1.078807 5.167722 4.640734 7.627500 7.891465 7.177808 6.791322 6.703224 3.777348 6.476158 7.138723 8.148050 4.387245 7.964331 4.170319 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320077 0.1793183 0.1566961 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1880.1331946450 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 -0.0379691397 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 1882.5774838236 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 -0.0384432374 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 1880.4164376229 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 -0.0381921795 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 1880.6562606502 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 -0.0382104542 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 1880.6087743154 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 -0.0382088149 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 1880.0578976807 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 -0.0381655057 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 1879.1161470897 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 -0.0380920544 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 1878.6122729695 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 -0.0380848613 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 1876.9154528370 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 -0.0380514586 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 1878.2332890278 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 -0.0381443880 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 1879.9881805870 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 -0.0382579900 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 1879.6638101445 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 -0.0382979611 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 1879.6358243597 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 -0.0382685456 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 1879.4825651738 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 -0.0382660535 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 1879.6181382341 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 -0.0382899234 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 1879.6572358862 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 -0.0382968043 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 1879.3356563932 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 -0.0382624693 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 1879.3391337657 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 -0.0382605822 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= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.15D-07 NBFU= 581 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1271.99573831977 -1272.22509571511 -0.229357395345 -1272.49055276528 -0.265457050169 -1272.51152422610 -0.020971460815 -1272.52071111597 -0.009186889870 -1272.52111971304 -0.000408597070 -1272.52117118281 -0.000051469773 -1272.52117380335 -0.000002620538 -1272.52117400793 -0.000000204582 -1272.52117402391 -0.000000015976 -1272.52117402550 -0.000000001599 -1272.52117402543 0.000000000075 -1272.52117402563 -0.000000000205 -1272.52117402565 -0.000000000015 -1272.52117402583 -0.000000000178 -1272.52117403 15 1.268664555475e+03 -6.778096196108e+03 2.340801060030e+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. -1.07345405e+00 -4.78638225e-01 2.24842130e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000376141 0.000299906 0.004302052 0.013470978 -0.002119875 -0.008929520 -0.011624975 -0.011226707 -0.003403434 -0.007672268 -0.002391383 0.009758190 0.015949976 0.009613189 0.003065103 -0.004344709 -0.002696794 -0.014109474 -0.000709460 0.000562203 0.008748582 -0.003463996 0.000328056 0.002275699 0.002915200 0.002913421 0.000995870 -0.000022047 0.000510711 0.001213848 0.001164989 0.001393774 0.005542361 -0.001896545 0.005191863 0.002051536 -0.005186668 -0.001428871 -0.002871422 0.005209357 -0.001707630 -0.000742398 0.004904729 0.000624525 0.002116944 -0.004973363 0.001015603 0.000699255 -0.000332877 -0.001259269 -0.005088281 0.001405472 -0.004959641 -0.001663323 -0.015231915 -0.007384222 0.005462625 -0.009229001 0.001430749 0.006145909 0.008058652 0.007806020 0.002374802 0.010101724 0.006233186 -0.015514088 -0.001043968 -0.001247224 -0.000192870 0.001700178 0.000197389 -0.000204871 -0.002484998 0.000305227 0.000109241 0.000815406 -0.002184972 -0.000272695 0.001493559 0.001393542 -0.000610145 -0.000073348 0.000352561 0.001119864 -0.000030576 0.000942556 0.000026945 -0.000774194 0.000337917 -0.000002150 0.001015737 0.000138622 -0.000254515 0.001507453 -0.000224129 -0.000821432 -0.001378968 -0.001059991 -0.000336334 0.001250468 -0.000173749 -0.001022760 -0.001062325 -0.001281842 -0.000459276 0.000676436 -0.000372574 0.000996126 0.000272029 0.000127853 -0.000505963 0.015949976 0.004891377 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.52452089347 -1272.52452755027 -0.000006656803 -1272.52452755802 -0.000000007752 -1272.52452761432 -0.000000056299 -1272.52452761705 -0.000000002727 -1272.52452761824 -0.000000001192 -1272.52452761818 0.000000000058 -1272.52452761839 -0.000000000211 -1272.52452761846 -0.000000000070 -1272.52452762 9 1.268057731903e+03 -6.743887116771e+03 2.323993181471e+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) PT145570.300S Tue Jul 27 06:53:18 2021 -8.75359967e-01 -7.05561994e-01 2.36607651e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1272.5245276 3.494E-9 1.335E-5 -2.6507141,-2.3276806,4.9783947,-7.4106925,-1.2129267,8.5610069 C01 [X(C16H15F2N3Si1)] -0.4367163 0.1587227 2.5780762 -0.000021731 0.000014879 -0.000002170 -0.000032241 0.000008634 0.000013368 0.000024115 0.000018530 0.000007328 0.000017663 -0.000034086 0.000012035 -0.000004141 0.000059469 0.000018031 -0.000013606 -0.000007434 0.000003328 0.000016078 -0.000021543 0.000003475 0.000008400 0.000003721 -0.000003507 -0.000008879 -0.000003832 0.000012349 0.000002099 0.000001875 0.000003621 0.000000092 -0.000012271 -0.000017008 0.000004513 0.000001023 -0.000010677 0.000017424 0.000010205 -0.000004894 -0.000002885 -0.000015753 -0.000006018 -0.000013329 0.000001097 -0.000004790 0.000015625 -0.000003022 0.000006301 -0.000016003 0.000004341 0.000009929 0.000010527 0.000015801 0.000006359 -0.000048849 0.000020567 0.000008405 0.000029324 0.000000226 -0.000017656 -0.000016561 -0.000019107 -0.000006025 0.000027474 -0.000020232 -0.000022356 -0.000000536 -0.000004244 -0.000012835 0.000002950 -0.000005981 0.000006285 0.000003701 -0.000009349 0.000000002 0.000007110 -0.000000878 -0.000006973 -0.000002386 0.000000199 0.000002157 0.000003670 0.000003893 -0.000006003 -0.000002556 -0.000004236 0.000002837 0.000006312 -0.000006004 -0.000002503 -0.000002405 0.000003669 -0.000000804 0.000001041 0.000003623 -0.000005450 0.000000150 -0.000002505 0.000003991 -0.000002306 0.000003656 -0.000003638 0.000001012 -0.000003303 -0.000001047 -0.000002801 -0.000004413 0.000008361 -0.000008066 0.000002786 0.000006192 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-BELVIS18 PAULAPLA Optimization flusilazole CONF35 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 CONF35 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/CONF35/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 1.9171 1.882 1.8886 1.8728 1.366 1.3659 1.3605 1.4642 1.3423 1.324 1.3316 1.3591 1.0923 1.0906 1.404 1.4067 1.4063 1.404 1.0944 1.0938 1.094 1.3957 1.0845 1.3937 1.0851 1.3929 1.0847 1.3954 1.0841 1.3835 1.0831 1.3851 1.0832 1.3853 1.0831 1.3836 1.0833 1.078 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 108.7483 107.0321 107.4042 109.6585 112.0193 111.7846 121.7214 109.4037 128.57 102.7852 102.578 113.1337 110.407 110.1217 108.2912 107.2546 107.4205 121.2175 120.7935 117.9681 120.0272 122.1178 117.8444 109.8827 111.0509 111.2631 108.0148 108.104 108.4167 121.5172 120.3206 118.1621 121.6308 120.4349 117.9331 121.5293 120.4066 118.0636 121.5794 120.2165 118.2037 117.9766 121.8427 120.1808 117.9698 121.852 120.1778 117.9905 121.8307 120.1788 118.0276 121.8114 120.1607 110.4579 122.8715 126.6685 118.5357 118.446 123.0182 118.4764 118.5763 122.9473 114.7698 121.6917 123.5372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 50.413 171.9527 -69.5903 -67.9815 53.5582 172.0152 171.8336 -66.6267 51.8303 111.688 -66.6138 -131.5864 50.1118 -6.8663 174.8319 -45.1689 136.0403 -162.9697 18.2396 72.1745 -106.6163 60.1883 179.6326 -59.5022 179.5357 -61.02 59.8452 -56.9311 62.5132 -176.6216 174.6567 0.4872 -98.1746 139.1027 23.4548 74.7861 -47.9366 -163.5845 -0.7676 179.7251 -174.4223 6.0704 -0.0607 179.5398 0.6765 -179.8393 -0.3792 -179.9714 -178.331 1.7272 0.0173 -179.9244 178.2375 -2.0064 -0.1182 179.638 -179.0814 1.3246 -0.2396 -179.8337 179.069 -1.1649 0.253 -179.9809 0.0887 -179.8871 -179.9684 0.0559 0.0296 -179.7182 179.6335 -0.1144 0.1078 -179.937 -179.6539 0.3014 -0.056 179.7563 -179.8266 -0.0144 -179.9966 -0.1014 -0.0204 179.8748 -179.7678 0.183 -0.0156 179.9353 179.9003 0.005 -0.0557 -179.951 179.7806 -0.1702 -0.0348 -179.9857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00143 0.00151 0.00344 0.00491 0.00723 0.01038 0.01109 0.01122 0.01695 0.01704 0.01738 0.01744 0.02058 0.02096 0.02227 0.02252 0.02346 0.02504 0.02546 0.02574 0.02696 0.02774 0.02914 0.02928 0.03116 0.03314 0.03331 0.03623 0.03797 0.03930 0.03971 0.04123 0.05180 0.05768 0.06848 0.07307 0.08825 0.09048 0.10137 0.10344 0.10350 0.10778 0.10886 0.10912 0.11151 0.11695 0.11924 0.11946 0.12064 0.12754 0.12949 0.13084 0.14220 0.15498 0.17019 0.17085 0.17382 0.17466 0.17761 0.17884 0.17907 0.19198 0.19326 0.21111 0.21659 0.21682 0.22613 0.22677 0.25414 0.25492 0.28681 0.28858 0.31511 0.33325 0.33401 0.33772 0.34008 0.34100 0.34252 0.34449 0.35430 0.35518 0.35713 0.35750 0.36025 0.36050 0.36303 0.36320 0.36802 0.37212 0.37638 0.40241 0.40410 0.40469 0.41557 0.41741 0.42131 0.46186 0.46218 0.46372 0.46440 0.48677 0.50696 0.50753 0.54669 Angle between quadratic step and forces= 77.78 degrees. 1 2 0.00107423 0.00000077 0.00000066 0.00000001 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 3.62289 3.55645 3.56900 3.53905 2.58136 2.58120 2.57102 2.76690 2.53659 2.50194 2.51632 2.56834 2.06414 2.06092 2.65322 2.65823 2.65745 2.65318 2.06811 2.06703 2.06728 2.63750 2.04947 2.63373 2.05046 2.63229 2.04975 2.63693 2.04862 2.61452 2.04684 2.61738 2.04694 2.61786 2.04685 2.61471 2.04708 2.03718 2.03865 1.89802 1.86806 1.87456 1.91390 1.95511 1.95101 2.12444 1.90945 2.24397 1.79394 1.79032 1.97456 1.92697 1.92199 1.89004 1.87195 1.87484 2.11565 2.10824 2.05893 2.09487 2.13136 2.05677 1.91781 1.93820 1.94191 1.88521 1.88677 1.89223 2.12088 2.09999 2.06232 2.12286 2.10199 2.05832 2.12109 2.10149 2.06060 2.12196 2.09817 2.06304 2.05908 2.12656 2.09755 2.05896 2.12672 2.09750 2.05932 2.12635 2.09752 2.05997 2.12601 2.09720 1.92785 2.14451 2.21078 2.06884 2.06727 2.14707 2.06780 2.06955 2.14583 2.00311 2.12392 2.15613 0.87987 3.00114 -1.21458 -1.18650 0.93477 3.00223 2.99906 -1.16285 0.90461 1.94932 -1.16263 -2.29662 0.87462 -0.11984 3.05139 -0.78835 2.37435 -2.84436 0.31834 1.25968 -1.86081 1.05048 3.13518 -1.03851 3.13349 -1.06500 1.04450 -0.99364 1.09106 -3.08263 3.04833 0.00850 -1.71347 2.42780 0.40936 1.30526 -0.83665 -2.85509 -0.01340 3.13679 -3.04424 0.10595 -0.00106 3.13356 0.01181 -3.13879 -0.00662 -3.14109 -3.11246 0.03015 0.00030 -3.14027 3.11083 -0.03502 -0.00206 3.13527 -3.12556 0.02312 -0.00418 -3.13869 3.12534 -0.02033 0.00442 -3.14126 0.00155 -3.13962 -3.14104 0.00098 0.00052 -3.13667 3.13520 -0.00200 0.00188 -3.14049 -3.13555 0.00526 -0.00098 3.13734 -3.13857 -0.00025 -3.14153 -0.00177 -0.00036 3.13941 -3.13754 0.00319 -0.00027 3.14046 3.13985 0.00009 -0.00097 -3.14074 3.13776 -0.00297 -0.00061 -3.14134 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-0.00002 -0.00016 0.00005 -0.00006 0.00001 -0.00011 -0.00009 0.00003 -0.00004 0.00002 0.00004 0.00001 0.00005 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00005 -0.00001 -0.00006 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00025 0.00008 -0.00012 -0.00008 -0.00009 0.00006 0.00004 -0.00009 -0.00003 0.00002 0.00007 0.00010 -0.00015 -0.00014 0.00008 0.00003 0.00001 0.00003 -0.00003 0.00016 -0.00018 0.00002 0.00003 -0.00016 0.00010 -0.00002 0.00004 0.00000 0.00002 -0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00003 -0.00002 0.00005 0.00003 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00014 -0.00021 -0.00019 -0.00013 -0.00020 -0.00018 -0.00021 -0.00027 -0.00026 -0.00015 -0.00036 0.00008 -0.00014 -0.00017 -0.00039 0.00112 0.00126 0.00106 0.00121 0.00131 0.00146 0.00248 0.00238 0.00234 0.00245 0.00235 0.00232 0.00217 0.00208 0.00204 -0.00019 -0.00038 0.00032 0.00025 0.00024 0.00056 0.00049 0.00048 0.00034 0.00009 0.00013 -0.00013 0.00030 0.00005 -0.00015 0.00012 -0.00011 0.00015 -0.00022 -0.00030 -0.00000 -0.00009 0.00024 0.00009 0.00003 -0.00012 0.00021 0.00013 0.00008 -0.00001 -0.00020 -0.00022 -0.00006 -0.00008 -0.00002 -0.00004 0.00007 0.00005 -0.00006 -0.00002 0.00003 0.00006 -0.00002 -0.00005 0.00012 0.00010 0.00003 0.00004 0.00005 0.00006 0.00006 0.00002 0.00008 0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00004 -0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 3.62272 3.55650 3.56895 3.53907 2.58125 2.58111 2.57105 2.76686 2.53660 2.50198 2.51632 2.56838 2.06412 2.06093 2.65319 2.65821 2.65741 2.65320 2.06810 2.06703 2.06727 2.63747 2.04947 2.63372 2.05046 2.63224 2.04975 2.63688 2.04862 2.61450 2.04684 2.61737 2.04694 2.61787 2.04686 2.61472 2.04709 2.03719 2.03864 1.89799 1.86832 1.87463 1.91378 1.95503 1.95092 2.12450 1.90950 2.24388 1.79391 1.79035 1.97463 1.92706 1.92184 1.88989 1.87203 1.87488 2.11565 2.10827 2.05890 2.09503 2.13117 2.05680 1.91784 1.93805 1.94201 1.88520 1.88682 1.89223 2.12090 2.09999 2.06230 2.12283 2.10203 2.05830 2.12110 2.10151 2.06057 2.12195 2.09814 2.06309 2.05909 2.12655 2.09754 2.05898 2.12670 2.09749 2.05934 2.12634 2.09750 2.05997 2.12603 2.09717 1.92783 2.14449 2.21083 2.06886 2.06729 2.14703 2.06782 2.06955 2.14582 2.00311 2.12392 2.15613 0.87973 3.00093 -1.21478 -1.18663 0.93457 3.00205 2.99886 -1.16313 0.90435 1.94918 -1.16299 -2.29653 0.87448 -0.12001 3.05100 -0.78723 2.37561 -2.84329 0.31955 1.26100 -1.85935 1.05297 3.13756 -1.03616 3.13594 -1.06265 1.04681 -0.99146 1.09314 -3.08059 3.04814 0.00813 -1.71315 2.42805 0.40961 1.30582 -0.83616 -2.85461 -0.01306 3.13688 -3.04412 0.10582 -0.00076 3.13361 0.01166 -3.13867 -0.00672 -3.14094 -3.11268 0.02984 0.00030 -3.14037 3.11107 -0.03493 -0.00204 3.13515 -3.12535 0.02325 -0.00411 -3.13870 3.12514 -0.02055 0.00435 -3.14134 0.00153 -3.13966 -3.14097 0.00102 0.00046 -3.13670 3.13522 -0.00193 0.00186 -3.14054 -3.13543 0.00536 -0.00094 3.13738 -3.13851 -0.00019 -3.14147 -0.00175 -0.00028 3.13945 -3.13752 0.00322 -0.00029 3.14046 3.13981 0.00009 -0.00099 -3.14072 3.13776 -0.00299 -0.00062 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.005094 0.001074 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.876668e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.3391337657 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 -0.0382605822 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.026374 0.000000 6.035144 9.950113 0.000000 2.832833 6.611216 6.897453 0.000000 3.691695 6.034620 8.035601 1.360528 0.000000 4.598782 7.017086 6.919236 2.196435 2.260059 0.000000 1.917149 6.858700 6.841814 1.464181 2.467726 3.620976 0.000000 1.881993 4.144808 6.922849 3.394685 3.627225 4.722182 3.088155 0.000000 1.888636 6.912577 4.146844 3.539259 4.651951 4.642216 3.059988 3.082262 0.000000 1.872787 6.955870 6.932577 4.368997 5.166548 6.352947 3.054610 3.113211 3.114414 0.000000 2.872666 3.627446 8.042052 4.568627 4.591734 5.982986 4.093280 1.404026 4.239139 3.359287 0.000000 2.864022 8.274189 3.626089 3.914181 5.210274 4.911750 3.412127 4.376470 1.406263 3.743947 5.534986 0.000000 2.869010 3.625570 6.852172 3.371430 3.362104 4.019216 3.656782 1.406672 3.514017 4.423967 2.408835 4.779127 0.000000 2.890972 6.556878 3.627903 4.467501 5.397246 5.116281 4.258018 3.351582 1.404000 4.087867 4.424728 2.406899 3.452945 0.000000 4.183383 2.363427 8.954095 5.474955 5.213850 6.571713 5.255107 2.442962 5.394610 4.741408 1.395704 6.744760 2.793832 5.340649 0.000000 4.178835 9.167075 2.363934 5.030071 6.308169 5.585129 4.734514 5.507237 2.444534 5.010884 6.678998 1.393711 5.722867 2.793498 7.808060 0.000000 4.178707 2.363851 7.890463 4.510638 4.156944 4.829244 4.916344 2.443015 4.837993 5.552602 2.794051 6.131248 1.392945 4.558679 2.433529 6.997422 0.000000 4.198440 7.635973 2.363940 5.476838 6.465849 5.767916 5.383459 4.725914 2.443421 5.276544 5.783297 2.792113 4.660982 1.395405 6.620455 2.432578 5.655324 0.000000 3.545004 7.150492 6.149591 1.342304 2.205958 1.331577 2.529094 4.116468 3.545814 5.228242 5.439098 3.698685 3.767220 4.274452 6.276214 4.513132 4.880161 5.001051 0.000000 4.660430 1.365996 8.853570 5.413457 4.995414 6.047152 5.557353 2.778812 5.601273 5.642191 2.381995 6.958427 2.381317 5.360528 1.383543 7.908615 1.385314 6.531793 6.005843 0.000000 4.669268 8.851113 1.365912 5.679002 6.830523 5.952946 5.539620 5.610046 2.780938 5.622752 6.744535 2.381498 5.636079 2.382465 7.717018 1.385060 6.758309 1.383646 5.072209 7.688171 0.000000 4.591050 6.308375 7.982844 2.097895 1.323967 1.359105 3.506145 4.398415 5.142313 6.246644 5.464620 5.630197 3.730711 5.676547 5.920212 6.515980 4.349729 6.557014 2.099638 5.409362 6.904968 0.000000 2.515736 7.920699 6.604630 2.083462 3.254471 4.005657 1.092294 4.032852 3.200334 3.310473 5.040636 3.083298 4.615919 4.538259 6.268412 4.345991 5.925831 5.486540 2.776459 6.604874 5.370052 4.140603 0.000000 2.510659 6.848630 7.901791 2.068941 2.545134 4.237217 1.090593 3.368340 4.008628 3.180738 4.064827 4.417688 4.067638 5.175746 5.168286 5.769154 5.167601 6.375385 3.342369 5.602300 6.586048 3.795167 1.759482 0.000000 2.469642 8.009418 6.770773 4.636530 5.602103 6.630755 3.236868 4.049716 3.292941 1.094396 4.436146 3.494173 5.268617 4.429959 5.824682 4.705917 6.485466 5.445137 5.398947 6.679490 5.523060 6.658998 3.118929 3.431551 0.000000 2.485038 6.893207 6.872696 5.233119 6.000797 7.083358 4.022960 3.344962 3.356462 1.093825 3.357737 4.107294 4.663532 4.018046 4.654187 5.212808 5.676915 5.143015 5.993851 5.634392 5.618793 7.015624 4.309928 4.208589 1.770474 0.000000 2.487977 6.854816 7.995000 4.581148 5.155604 6.677461 3.251972 3.338804 4.063011 1.093955 3.267733 4.714929 4.700712 5.027960 4.571478 6.030115 5.693104 6.281648 5.639055 5.601460 6.670357 6.357041 3.624363 2.998487 1.771581 1.774616 0.000000 3.003629 4.493131 8.374550 5.046347 5.187105 6.711939 4.273433 2.164475 4.501009 2.833927 1.084534 5.692209 3.400697 4.846252 2.133782 6.886612 3.878392 6.199225 6.020807 3.358560 7.063798 6.202477 5.106328 4.114670 3.920725 2.729760 2.558579 0.000000 2.984310 8.775517 4.489985 3.734523 5.082535 4.984677 3.041318 4.728266 2.168138 3.611641 5.835755 1.085059 5.262717 3.400020 7.120725 2.129927 6.651992 3.876908 3.680064 7.429962 3.357288 5.626453 2.408395 3.962120 3.128456 4.190283 4.470513 5.880930 0.000000 2.997875 4.490317 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3.426261 4.504251 7.886186 4.028799 5.748967 5.261967 0.000000 5.519954 6.262501 8.875382 3.137315 2.101768 2.151997 4.491624 5.066299 6.128116 7.149711 5.992567 6.678623 4.254610 6.551995 6.227813 7.529931 4.557931 7.417180 3.142506 5.563964 7.837996 1.078807 5.167722 4.640734 7.627500 7.891465 7.177808 6.791322 6.703224 3.777348 6.476158 7.138723 8.148050 4.387245 7.964331 4.170319 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320077 0.1793183 0.1566961 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= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.15D-07 NBFU= 581 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52452761839 -1272.52452762 1 1.268057731565e+03 -6.743887116327e+03 2.323993181364e+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= 4.09D-14 1.00D-09 XBig12= 2.76D+02 5.40D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 5.29D+01 1.07D+00. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 4.20D-01 4.70D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 2.18D-03 3.44D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 4.87D-06 1.67D-04. 105 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 8.37D-09 6.48D-06. 42 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.29D-11 2.54D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 2.10D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 705 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.109 -23.545 269.695 1.502 -2.545 338.037 391.536 -28.390 282.097 3.726 0.735 366.242 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82425.100S Tue Jul 27 08:19:21 2021 -8.75359630e-01 -7.05561962e-01 2.36607625e+00 3.69108891e+02 -2.35447057e+01 2.69695257e+02 1.50183613e+00 -2.54479136e+00 3.38037419e+02 -8.1381 -0.0017 -0.0015 -0.0014 9.0938 10.4340 21.4448 28.7989 41.0119 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 21.0987 28.6156 40.9820 57.8540 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0.000001040 0.000003623 -0.000005451 0.000000147 -0.000002505 0.000003991 -0.000002306 0.000003657 -0.000003635 0.000001012 -0.000003305 -0.000001048 -0.000002804 -0.000004414 0.000008363 -0.000008067 0.000002785 0.000006193 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 27-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/CONF35/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 CONF35 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 1879.3391337657 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 -0.0382605822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.026374 0.000000 6.035144 9.950113 0.000000 2.832833 6.611216 6.897453 0.000000 3.691695 6.034620 8.035601 1.360528 0.000000 4.598782 7.017086 6.919236 2.196435 2.260059 0.000000 1.917149 6.858700 6.841814 1.464181 2.467726 3.620976 0.000000 1.881993 4.144808 6.922849 3.394685 3.627225 4.722182 3.088155 0.000000 1.888636 6.912577 4.146844 3.539259 4.651951 4.642216 3.059988 3.082262 0.000000 1.872787 6.955870 6.932577 4.368997 5.166548 6.352947 3.054610 3.113211 3.114414 0.000000 2.872666 3.627446 8.042052 4.568627 4.591734 5.982986 4.093280 1.404026 4.239139 3.359287 0.000000 2.864022 8.274189 3.626089 3.914181 5.210274 4.911750 3.412127 4.376470 1.406263 3.743947 5.534986 0.000000 2.869010 3.625570 6.852172 3.371430 3.362104 4.019216 3.656782 1.406672 3.514017 4.423967 2.408835 4.779127 0.000000 2.890972 6.556878 3.627903 4.467501 5.397246 5.116281 4.258018 3.351582 1.404000 4.087867 4.424728 2.406899 3.452945 0.000000 4.183383 2.363427 8.954095 5.474955 5.213850 6.571713 5.255107 2.442962 5.394610 4.741408 1.395704 6.744760 2.793832 5.340649 0.000000 4.178835 9.167075 2.363934 5.030071 6.308169 5.585129 4.734514 5.507237 2.444534 5.010884 6.678998 1.393711 5.722867 2.793498 7.808060 0.000000 4.178707 2.363851 7.890463 4.510638 4.156944 4.829244 4.916344 2.443015 4.837993 5.552602 2.794051 6.131248 1.392945 4.558679 2.433529 6.997422 0.000000 4.198440 7.635973 2.363940 5.476838 6.465849 5.767916 5.383459 4.725914 2.443421 5.276544 5.783297 2.792113 4.660982 1.395405 6.620455 2.432578 5.655324 0.000000 3.545004 7.150492 6.149591 1.342304 2.205958 1.331577 2.529094 4.116468 3.545814 5.228242 5.439098 3.698685 3.767220 4.274452 6.276214 4.513132 4.880161 5.001051 0.000000 4.660430 1.365996 8.853570 5.413457 4.995414 6.047152 5.557353 2.778812 5.601273 5.642191 2.381995 6.958427 2.381317 5.360528 1.383543 7.908615 1.385314 6.531793 6.005843 0.000000 4.669268 8.851113 1.365912 5.679002 6.830523 5.952946 5.539620 5.610046 2.780938 5.622752 6.744535 2.381498 5.636079 2.382465 7.717018 1.385060 6.758309 1.383646 5.072209 7.688171 0.000000 4.591050 6.308375 7.982844 2.097895 1.323967 1.359105 3.506145 4.398415 5.142313 6.246644 5.464620 5.630197 3.730711 5.676547 5.920212 6.515980 4.349729 6.557014 2.099638 5.409362 6.904968 0.000000 2.515736 7.920699 6.604630 2.083462 3.254471 4.005657 1.092294 4.032852 3.200334 3.310473 5.040636 3.083298 4.615919 4.538259 6.268412 4.345991 5.925831 5.486540 2.776459 6.604874 5.370052 4.140603 0.000000 2.510659 6.848630 7.901791 2.068941 2.545134 4.237217 1.090593 3.368340 4.008628 3.180738 4.064827 4.417688 4.067638 5.175746 5.168286 5.769154 5.167601 6.375385 3.342369 5.602300 6.586048 3.795167 1.759482 0.000000 2.469642 8.009418 6.770773 4.636530 5.602103 6.630755 3.236868 4.049716 3.292941 1.094396 4.436146 3.494173 5.268617 4.429959 5.824682 4.705917 6.485466 5.445137 5.398947 6.679490 5.523060 6.658998 3.118929 3.431551 0.000000 2.485038 6.893207 6.872696 5.233119 6.000797 7.083358 4.022960 3.344962 3.356462 1.093825 3.357737 4.107294 4.663532 4.018046 4.654187 5.212808 5.676915 5.143015 5.993851 5.634392 5.618793 7.015624 4.309928 4.208589 1.770474 0.000000 2.487977 6.854816 7.995000 4.581148 5.155604 6.677461 3.251972 3.338804 4.063011 1.093955 3.267733 4.714929 4.700712 5.027960 4.571478 6.030115 5.693104 6.281648 5.639055 5.601460 6.670357 6.357041 3.624363 2.998487 1.771581 1.774616 0.000000 3.003629 4.493131 8.374550 5.046347 5.187105 6.711939 4.273433 2.164475 4.501009 2.833927 1.084534 5.692209 3.400697 4.846252 2.133782 6.886612 3.878392 6.199225 6.020807 3.358560 7.063798 6.202477 5.106328 4.114670 3.920725 2.729760 2.558579 0.000000 2.984310 8.775517 4.489985 3.734523 5.082535 4.984677 3.041318 4.728266 2.168138 3.611641 5.835755 1.085059 5.262717 3.400020 7.120725 2.129927 6.651992 3.876908 3.680064 7.429962 3.357288 5.626453 2.408395 3.962120 3.128456 4.190283 4.470513 5.880930 0.000000 2.997875 4.490317 6.194035 2.909918 3.069818 3.146878 3.496344 2.167896 3.191234 4.782286 3.400967 4.293590 1.084683 3.124048 3.878283 5.116415 2.130363 4.173029 2.951056 3.357682 5.029814 3.154674 4.330257 4.122857 5.462625 5.118423 5.196203 4.312993 4.816481 0.000000 3.027256 5.600680 4.493471 4.716927 5.420389 5.341549 4.566970 2.854713 2.162976 4.223280 3.770924 3.398060 2.851326 1.084085 4.503291 3.877396 3.758505 2.133602 4.665882 4.463723 3.358749 5.709746 5.064639 5.357757 4.799749 4.027826 5.040934 4.310480 4.311432 2.766860 0.000000 5.044151 2.594058 9.868642 6.441282 6.131406 7.608072 6.123835 3.431890 6.319788 5.294954 2.171712 7.659316 3.876736 6.264920 1.083139 8.734609 3.405774 7.529158 7.310052 2.143393 8.640716 6.887963 7.118594 5.918334 6.387090 5.104001 4.986635 2.479283 8.003568 4.961008 5.407631 0.000000 5.033599 10.209983 2.594322 5.633799 6.951047 6.118510 5.336008 6.485495 3.433493 5.723683 7.659801 2.170048 6.716584 3.876472 8.825687 1.083192 8.010325 3.404863 5.049034 8.942121 2.144770 7.125514 4.756625 6.344215 5.246654 5.984795 6.715956 7.816558 2.473926 6.066633 4.960215 9.748216 0.000000 5.037754 2.594023 8.115922 4.953587 4.489412 4.786397 5.606824 3.432235 5.470079 6.537758 3.876971 6.690965 2.169098 5.062835 3.405490 7.428243 1.083148 5.987067 5.100958 2.144973 7.088499 4.364226 6.581997 5.917163 7.424394 6.682711 6.718418 4.961151 7.259586 2.474780 4.291776 4.283955 8.418830 0.000000 5.062154 7.677281 2.594618 6.325282 7.201963 6.410717 6.327428 5.289788 3.432077 6.129372 6.246124 3.875162 5.069251 2.171227 6.907733 3.405037 5.853593 1.083268 5.802775 6.704568 2.143381 7.191939 6.509564 7.294811 6.382559 5.877067 7.110066 6.727199 4.959771 4.623310 2.479014 7.778259 4.283643 6.069167 0.000000 3.630298 7.834471 5.248342 2.129488 3.232937 2.156326 2.852391 4.530247 3.132546 5.221945 5.900081 2.946279 4.295299 3.887920 6.846083 3.582299 5.505716 4.397331 1.078031 6.642440 4.233991 3.155979 2.766373 3.830295 5.230818 5.932218 5.802058 6.404883 2.958872 3.426261 4.504251 7.886186 4.028799 5.748967 5.261967 0.000000 5.519954 6.262501 8.875382 3.137315 2.101768 2.151997 4.491624 5.066299 6.128116 7.149711 5.992567 6.678623 4.254610 6.551995 6.227813 7.529931 4.557931 7.417180 3.142506 5.563964 7.837996 1.078807 5.167722 4.640734 7.627500 7.891465 7.177808 6.791322 6.703224 3.777348 6.476158 7.138723 8.148050 4.387245 7.964331 4.170319 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320077 0.1793183 0.1566961 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= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.15D-07 NBFU= 581 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 597 599 599 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52452761834 -1272.52452762 1 1.268057732148e+03 -6.743887117042e+03 2.323993181496e+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. PT712.700S Tue Jul 27 08:20:09 2021 GINC-BELVIS18 PAULAPLA 27-Jul-2021 0 Wavefunction flusilazole CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5245276 RMSD=4.946e-09 Dipole=-0.4367165,0.1587226,2.5780764 Quadrupole=-2.6507131,-2.3276813,4.9783944,-7.4106932,-1.2129268,8.5610078 PG=C01 [X(C16H15F2N3Si1)] 0 0.0282889679 0.5089345365 1.4561430666 0 5.0808506979 -0.5753612288 -1.6443578008 0 -4.2265666531 -3.5788319681 0.1875501254 0 -0.7561926147 2.3345552606 -0.5629263176 0 0.2019467095 2.9593332612 -1.2995790798 0 -1.3529535233 2.0367169868 -2.6556504412 0 -0.6500896883 2.2110508097 0.8921736209 0 1.605228194 0.1386442359 0.497995327 0 -1.2880557184 -0.7782787398 1.0351155421 0 0.3351929005 0.6114999026 3.3007623573 0 2.8553560796 0.1117485997 1.1365450491 0 -2.639269449 -0.5261393401 1.3321367224 0 1.5686204674 -0.0850765476 -0.890289732 0 -0.9648273302 -2.0120360744 0.4481031797 0 4.0325049534 -0.1282313379 0.4261095408 0 -3.6355300752 -1.4600260598 1.0532977826 0 2.7304661845 -0.3245429509 -1.620404462 0 -1.9444738157 -2.9628251497 0.1592281015 0 -1.6637280542 1.7853948971 -1.3854722528 0 3.9358466855 -0.3393447033 -0.9378116157 0 -3.2579369207 -2.6580394661 0.4697078056 0 -0.2027902316 2.751977832 -2.542993914 0 -1.6372311412 2.3897802236 1.3242766214 0 0.0070379164 3.009971714 1.2375756964 0 -0.6006872306 0.8356824986 3.8218898898 0 0.7195714607 -0.3363579192 3.6884114989 0 1.0547873991 1.3999778099 3.5399792283 0 2.9276941867 0.2781529062 2.2057926151 0 -2.9364848402 0.4146370511 1.7837520149 0 0.6235744049 -0.0789010841 -1.4226308303 0 0.0648756727 -2.2467096956 0.20339947 0 4.9994432963 -0.151928401 0.9136127526 0 -4.6779016118 -1.267748644 1.2764474285 0 2.7080470713 -0.4964062816 -2.6895958575 0 -1.6998009033 -3.9142981583 -0.2971749164 0 -2.5174163345 1.2319943862 -1.0289391725 0 0.3465959177 3.1343287646 -3.3890483845 Gaussian 16 27-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/CONF35/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 CONF35 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 1879.3391337657 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 -0.0382605822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.026374 0.000000 6.035144 9.950113 0.000000 2.832833 6.611216 6.897453 0.000000 3.691695 6.034620 8.035601 1.360528 0.000000 4.598782 7.017086 6.919236 2.196435 2.260059 0.000000 1.917149 6.858700 6.841814 1.464181 2.467726 3.620976 0.000000 1.881993 4.144808 6.922849 3.394685 3.627225 4.722182 3.088155 0.000000 1.888636 6.912577 4.146844 3.539259 4.651951 4.642216 3.059988 3.082262 0.000000 1.872787 6.955870 6.932577 4.368997 5.166548 6.352947 3.054610 3.113211 3.114414 0.000000 2.872666 3.627446 8.042052 4.568627 4.591734 5.982986 4.093280 1.404026 4.239139 3.359287 0.000000 2.864022 8.274189 3.626089 3.914181 5.210274 4.911750 3.412127 4.376470 1.406263 3.743947 5.534986 0.000000 2.869010 3.625570 6.852172 3.371430 3.362104 4.019216 3.656782 1.406672 3.514017 4.423967 2.408835 4.779127 0.000000 2.890972 6.556878 3.627903 4.467501 5.397246 5.116281 4.258018 3.351582 1.404000 4.087867 4.424728 2.406899 3.452945 0.000000 4.183383 2.363427 8.954095 5.474955 5.213850 6.571713 5.255107 2.442962 5.394610 4.741408 1.395704 6.744760 2.793832 5.340649 0.000000 4.178835 9.167075 2.363934 5.030071 6.308169 5.585129 4.734514 5.507237 2.444534 5.010884 6.678998 1.393711 5.722867 2.793498 7.808060 0.000000 4.178707 2.363851 7.890463 4.510638 4.156944 4.829244 4.916344 2.443015 4.837993 5.552602 2.794051 6.131248 1.392945 4.558679 2.433529 6.997422 0.000000 4.198440 7.635973 2.363940 5.476838 6.465849 5.767916 5.383459 4.725914 2.443421 5.276544 5.783297 2.792113 4.660982 1.395405 6.620455 2.432578 5.655324 0.000000 3.545004 7.150492 6.149591 1.342304 2.205958 1.331577 2.529094 4.116468 3.545814 5.228242 5.439098 3.698685 3.767220 4.274452 6.276214 4.513132 4.880161 5.001051 0.000000 4.660430 1.365996 8.853570 5.413457 4.995414 6.047152 5.557353 2.778812 5.601273 5.642191 2.381995 6.958427 2.381317 5.360528 1.383543 7.908615 1.385314 6.531793 6.005843 0.000000 4.669268 8.851113 1.365912 5.679002 6.830523 5.952946 5.539620 5.610046 2.780938 5.622752 6.744535 2.381498 5.636079 2.382465 7.717018 1.385060 6.758309 1.383646 5.072209 7.688171 0.000000 4.591050 6.308375 7.982844 2.097895 1.323967 1.359105 3.506145 4.398415 5.142313 6.246644 5.464620 5.630197 3.730711 5.676547 5.920212 6.515980 4.349729 6.557014 2.099638 5.409362 6.904968 0.000000 2.515736 7.920699 6.604630 2.083462 3.254471 4.005657 1.092294 4.032852 3.200334 3.310473 5.040636 3.083298 4.615919 4.538259 6.268412 4.345991 5.925831 5.486540 2.776459 6.604874 5.370052 4.140603 0.000000 2.510659 6.848630 7.901791 2.068941 2.545134 4.237217 1.090593 3.368340 4.008628 3.180738 4.064827 4.417688 4.067638 5.175746 5.168286 5.769154 5.167601 6.375385 3.342369 5.602300 6.586048 3.795167 1.759482 0.000000 2.469642 8.009418 6.770773 4.636530 5.602103 6.630755 3.236868 4.049716 3.292941 1.094396 4.436146 3.494173 5.268617 4.429959 5.824682 4.705917 6.485466 5.445137 5.398947 6.679490 5.523060 6.658998 3.118929 3.431551 0.000000 2.485038 6.893207 6.872696 5.233119 6.000797 7.083358 4.022960 3.344962 3.356462 1.093825 3.357737 4.107294 4.663532 4.018046 4.654187 5.212808 5.676915 5.143015 5.993851 5.634392 5.618793 7.015624 4.309928 4.208589 1.770474 0.000000 2.487977 6.854816 7.995000 4.581148 5.155604 6.677461 3.251972 3.338804 4.063011 1.093955 3.267733 4.714929 4.700712 5.027960 4.571478 6.030115 5.693104 6.281648 5.639055 5.601460 6.670357 6.357041 3.624363 2.998487 1.771581 1.774616 0.000000 3.003629 4.493131 8.374550 5.046347 5.187105 6.711939 4.273433 2.164475 4.501009 2.833927 1.084534 5.692209 3.400697 4.846252 2.133782 6.886612 3.878392 6.199225 6.020807 3.358560 7.063798 6.202477 5.106328 4.114670 3.920725 2.729760 2.558579 0.000000 2.984310 8.775517 4.489985 3.734523 5.082535 4.984677 3.041318 4.728266 2.168138 3.611641 5.835755 1.085059 5.262717 3.400020 7.120725 2.129927 6.651992 3.876908 3.680064 7.429962 3.357288 5.626453 2.408395 3.962120 3.128456 4.190283 4.470513 5.880930 0.000000 2.997875 4.490317 6.194035 2.909918 3.069818 3.146878 3.496344 2.167896 3.191234 4.782286 3.400967 4.293590 1.084683 3.124048 3.878283 5.116415 2.130363 4.173029 2.951056 3.357682 5.029814 3.154674 4.330257 4.122857 5.462625 5.118423 5.196203 4.312993 4.816481 0.000000 3.027256 5.600680 4.493471 4.716927 5.420389 5.341549 4.566970 2.854713 2.162976 4.223280 3.770924 3.398060 2.851326 1.084085 4.503291 3.877396 3.758505 2.133602 4.665882 4.463723 3.358749 5.709746 5.064639 5.357757 4.799749 4.027826 5.040934 4.310480 4.311432 2.766860 0.000000 5.044151 2.594058 9.868642 6.441282 6.131406 7.608072 6.123835 3.431890 6.319788 5.294954 2.171712 7.659316 3.876736 6.264920 1.083139 8.734609 3.405774 7.529158 7.310052 2.143393 8.640716 6.887963 7.118594 5.918334 6.387090 5.104001 4.986635 2.479283 8.003568 4.961008 5.407631 0.000000 5.033599 10.209983 2.594322 5.633799 6.951047 6.118510 5.336008 6.485495 3.433493 5.723683 7.659801 2.170048 6.716584 3.876472 8.825687 1.083192 8.010325 3.404863 5.049034 8.942121 2.144770 7.125514 4.756625 6.344215 5.246654 5.984795 6.715956 7.816558 2.473926 6.066633 4.960215 9.748216 0.000000 5.037754 2.594023 8.115922 4.953587 4.489412 4.786397 5.606824 3.432235 5.470079 6.537758 3.876971 6.690965 2.169098 5.062835 3.405490 7.428243 1.083148 5.987067 5.100958 2.144973 7.088499 4.364226 6.581997 5.917163 7.424394 6.682711 6.718418 4.961151 7.259586 2.474780 4.291776 4.283955 8.418830 0.000000 5.062154 7.677281 2.594618 6.325282 7.201963 6.410717 6.327428 5.289788 3.432077 6.129372 6.246124 3.875162 5.069251 2.171227 6.907733 3.405037 5.853593 1.083268 5.802775 6.704568 2.143381 7.191939 6.509564 7.294811 6.382559 5.877067 7.110066 6.727199 4.959771 4.623310 2.479014 7.778259 4.283643 6.069167 0.000000 3.630298 7.834471 5.248342 2.129488 3.232937 2.156326 2.852391 4.530247 3.132546 5.221945 5.900081 2.946279 4.295299 3.887920 6.846083 3.582299 5.505716 4.397331 1.078031 6.642440 4.233991 3.155979 2.766373 3.830295 5.230818 5.932218 5.802058 6.404883 2.958872 3.426261 4.504251 7.886186 4.028799 5.748967 5.261967 0.000000 5.519954 6.262501 8.875382 3.137315 2.101768 2.151997 4.491624 5.066299 6.128116 7.149711 5.992567 6.678623 4.254610 6.551995 6.227813 7.529931 4.557931 7.417180 3.142506 5.563964 7.837996 1.078807 5.167722 4.640734 7.627500 7.891465 7.177808 6.791322 6.703224 3.777348 6.476158 7.138723 8.148050 4.387245 7.964331 4.170319 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320077 0.1793183 0.1566961 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= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.15D-07 NBFU= 581 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 597 599 599 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52452761834 -1272.52452762 1 1.268057732148e+03 -6.743887117042e+03 2.323993181496e+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 5.1618 240.20 0.0030 0.000 78 83 0.14654 78 84 -0.20881 79 84 0.12084 79 85 0.14489 80 84 -0.12412 80 85 -0.13981 81 83 0.19612 81 86 -0.21568 82 83 0.44047 82 84 0.20112 82 85 -0.15258 -1272.33483503 2 Singlet-A 5.1994 238.46 0.0031 0.000 78 85 -0.21556 79 84 0.16832 80 83 0.25419 80 85 0.11447 80 86 0.14313 81 83 0.30146 81 84 0.18480 81 85 -0.10711 82 84 -0.23598 82 85 0.19436 82 86 -0.26121 3 Singlet-A 5.4016 229.53 0.0316 0.000 79 83 0.13377 81 83 -0.24057 81 86 0.10233 82 83 0.46464 82 84 -0.39380 4 Singlet-A 5.4832 226.11 0.0244 0.000 80 83 0.15837 80 84 0.11078 81 86 0.16025 82 83 0.21048 82 84 0.40743 82 85 0.43846 5 Singlet-A 5.5941 221.63 0.0130 0.000 81 83 0.39354 81 84 -0.11601 81 85 0.17441 82 84 -0.15246 82 85 0.27918 82 86 0.41076 6 Singlet-A 5.6835 218.15 0.0300 0.000 80 83 0.14432 81 84 0.50499 81 85 -0.18480 82 86 0.37908 7 Singlet-A 5.7099 217.14 0.1018 0.000 78 84 0.14557 78 85 -0.10916 79 83 0.16152 79 85 -0.19699 81 83 0.27750 81 86 0.39413 82 83 0.10412 82 84 0.12186 82 85 -0.33593 8 Singlet-A 5.7582 215.32 0.0161 0.000 79 83 -0.37673 80 83 -0.17034 81 84 0.25250 81 85 0.40186 81 86 0.21723 82 86 -0.14275 9 Singlet-A 5.8298 212.67 0.0061 0.000 78 83 0.27119 78 84 0.14154 79 83 0.19195 79 84 0.15133 79 85 -0.11682 80 83 0.29965 81 85 0.41777 81 86 -0.19608 10 Singlet-A 5.8637 211.45 0.0011 0.000 78 83 -0.20185 79 83 -0.15667 79 84 0.41406 80 83 -0.10884 80 84 0.42040 81 84 -0.10421 81 86 -0.14658 PT31571.100S Tue Jul 27 08:53:10 2021 GINC-BELVIS18 PAULAPLA 27-Jul-2021 0 Electronic spectrum flusilazole CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5245276 RMSD=3.592e-09 PG=C01[X(C16H15F2N3Si1)] 0 0.0282889679 0.5089345365 1.4561430666 0 5.0808506979 -0.5753612288 -1.6443578008 0 -4.2265666531 -3.5788319681 0.1875501254 0 -0.7561926147 2.3345552606 -0.5629263176 0 0.2019467095 2.9593332612 -1.2995790798 0 -1.3529535233 2.0367169868 -2.6556504412 0 -0.6500896883 2.2110508097 0.8921736209 0 1.605228194 0.1386442359 0.497995327 0 -1.2880557184 -0.7782787398 1.0351155421 0 0.3351929005 0.6114999026 3.3007623573 0 2.8553560796 0.1117485997 1.1365450491 0 -2.639269449 -0.5261393401 1.3321367224 0 1.5686204674 -0.0850765476 -0.890289732 0 -0.9648273302 -2.0120360744 0.4481031797 0 4.0325049534 -0.1282313379 0.4261095408 0 -3.6355300752 -1.4600260598 1.0532977826 0 2.7304661845 -0.3245429509 -1.620404462 0 -1.9444738157 -2.9628251497 0.1592281015 0 -1.6637280542 1.7853948971 -1.3854722528 0 3.9358466855 -0.3393447033 -0.9378116157 0 -3.2579369207 -2.6580394661 0.4697078056 0 -0.2027902316 2.751977832 -2.542993914 0 -1.6372311412 2.3897802236 1.3242766214 0 0.0070379164 3.009971714 1.2375756964 0 -0.6006872306 0.8356824986 3.8218898898 0 0.7195714607 -0.3363579192 3.6884114989 0 1.0547873991 1.3999778099 3.5399792283 0 2.9276941867 0.2781529062 2.2057926151 0 -2.9364848402 0.4146370511 1.7837520149 0 0.6235744049 -0.0789010841 -1.4226308303 0 0.0648756727 -2.2467096956 0.20339947 0 4.9994432963 -0.151928401 0.9136127526 0 -4.6779016118 -1.267748644 1.2764474285 0 2.7080470713 -0.4964062816 -2.6895958575 0 -1.6998009033 -3.9142981583 -0.2971749164 0 -2.5174163345 1.2319943862 -1.0289391725 0 0.3465959177 3.1343287646 -3.3890483845 Gaussian 16 27-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/CONF35/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 CONF35 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 1879.3391337657 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 -0.0382605822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.026374 0.000000 6.035144 9.950113 0.000000 2.832833 6.611216 6.897453 0.000000 3.691695 6.034620 8.035601 1.360528 0.000000 4.598782 7.017086 6.919236 2.196435 2.260059 0.000000 1.917149 6.858700 6.841814 1.464181 2.467726 3.620976 0.000000 1.881993 4.144808 6.922849 3.394685 3.627225 4.722182 3.088155 0.000000 1.888636 6.912577 4.146844 3.539259 4.651951 4.642216 3.059988 3.082262 0.000000 1.872787 6.955870 6.932577 4.368997 5.166548 6.352947 3.054610 3.113211 3.114414 0.000000 2.872666 3.627446 8.042052 4.568627 4.591734 5.982986 4.093280 1.404026 4.239139 3.359287 0.000000 2.864022 8.274189 3.626089 3.914181 5.210274 4.911750 3.412127 4.376470 1.406263 3.743947 5.534986 0.000000 2.869010 3.625570 6.852172 3.371430 3.362104 4.019216 3.656782 1.406672 3.514017 4.423967 2.408835 4.779127 0.000000 2.890972 6.556878 3.627903 4.467501 5.397246 5.116281 4.258018 3.351582 1.404000 4.087867 4.424728 2.406899 3.452945 0.000000 4.183383 2.363427 8.954095 5.474955 5.213850 6.571713 5.255107 2.442962 5.394610 4.741408 1.395704 6.744760 2.793832 5.340649 0.000000 4.178835 9.167075 2.363934 5.030071 6.308169 5.585129 4.734514 5.507237 2.444534 5.010884 6.678998 1.393711 5.722867 2.793498 7.808060 0.000000 4.178707 2.363851 7.890463 4.510638 4.156944 4.829244 4.916344 2.443015 4.837993 5.552602 2.794051 6.131248 1.392945 4.558679 2.433529 6.997422 0.000000 4.198440 7.635973 2.363940 5.476838 6.465849 5.767916 5.383459 4.725914 2.443421 5.276544 5.783297 2.792113 4.660982 1.395405 6.620455 2.432578 5.655324 0.000000 3.545004 7.150492 6.149591 1.342304 2.205958 1.331577 2.529094 4.116468 3.545814 5.228242 5.439098 3.698685 3.767220 4.274452 6.276214 4.513132 4.880161 5.001051 0.000000 4.660430 1.365996 8.853570 5.413457 4.995414 6.047152 5.557353 2.778812 5.601273 5.642191 2.381995 6.958427 2.381317 5.360528 1.383543 7.908615 1.385314 6.531793 6.005843 0.000000 4.669268 8.851113 1.365912 5.679002 6.830523 5.952946 5.539620 5.610046 2.780938 5.622752 6.744535 2.381498 5.636079 2.382465 7.717018 1.385060 6.758309 1.383646 5.072209 7.688171 0.000000 4.591050 6.308375 7.982844 2.097895 1.323967 1.359105 3.506145 4.398415 5.142313 6.246644 5.464620 5.630197 3.730711 5.676547 5.920212 6.515980 4.349729 6.557014 2.099638 5.409362 6.904968 0.000000 2.515736 7.920699 6.604630 2.083462 3.254471 4.005657 1.092294 4.032852 3.200334 3.310473 5.040636 3.083298 4.615919 4.538259 6.268412 4.345991 5.925831 5.486540 2.776459 6.604874 5.370052 4.140603 0.000000 2.510659 6.848630 7.901791 2.068941 2.545134 4.237217 1.090593 3.368340 4.008628 3.180738 4.064827 4.417688 4.067638 5.175746 5.168286 5.769154 5.167601 6.375385 3.342369 5.602300 6.586048 3.795167 1.759482 0.000000 2.469642 8.009418 6.770773 4.636530 5.602103 6.630755 3.236868 4.049716 3.292941 1.094396 4.436146 3.494173 5.268617 4.429959 5.824682 4.705917 6.485466 5.445137 5.398947 6.679490 5.523060 6.658998 3.118929 3.431551 0.000000 2.485038 6.893207 6.872696 5.233119 6.000797 7.083358 4.022960 3.344962 3.356462 1.093825 3.357737 4.107294 4.663532 4.018046 4.654187 5.212808 5.676915 5.143015 5.993851 5.634392 5.618793 7.015624 4.309928 4.208589 1.770474 0.000000 2.487977 6.854816 7.995000 4.581148 5.155604 6.677461 3.251972 3.338804 4.063011 1.093955 3.267733 4.714929 4.700712 5.027960 4.571478 6.030115 5.693104 6.281648 5.639055 5.601460 6.670357 6.357041 3.624363 2.998487 1.771581 1.774616 0.000000 3.003629 4.493131 8.374550 5.046347 5.187105 6.711939 4.273433 2.164475 4.501009 2.833927 1.084534 5.692209 3.400697 4.846252 2.133782 6.886612 3.878392 6.199225 6.020807 3.358560 7.063798 6.202477 5.106328 4.114670 3.920725 2.729760 2.558579 0.000000 2.984310 8.775517 4.489985 3.734523 5.082535 4.984677 3.041318 4.728266 2.168138 3.611641 5.835755 1.085059 5.262717 3.400020 7.120725 2.129927 6.651992 3.876908 3.680064 7.429962 3.357288 5.626453 2.408395 3.962120 3.128456 4.190283 4.470513 5.880930 0.000000 2.997875 4.490317 6.194035 2.909918 3.069818 3.146878 3.496344 2.167896 3.191234 4.782286 3.400967 4.293590 1.084683 3.124048 3.878283 5.116415 2.130363 4.173029 2.951056 3.357682 5.029814 3.154674 4.330257 4.122857 5.462625 5.118423 5.196203 4.312993 4.816481 0.000000 3.027256 5.600680 4.493471 4.716927 5.420389 5.341549 4.566970 2.854713 2.162976 4.223280 3.770924 3.398060 2.851326 1.084085 4.503291 3.877396 3.758505 2.133602 4.665882 4.463723 3.358749 5.709746 5.064639 5.357757 4.799749 4.027826 5.040934 4.310480 4.311432 2.766860 0.000000 5.044151 2.594058 9.868642 6.441282 6.131406 7.608072 6.123835 3.431890 6.319788 5.294954 2.171712 7.659316 3.876736 6.264920 1.083139 8.734609 3.405774 7.529158 7.310052 2.143393 8.640716 6.887963 7.118594 5.918334 6.387090 5.104001 4.986635 2.479283 8.003568 4.961008 5.407631 0.000000 5.033599 10.209983 2.594322 5.633799 6.951047 6.118510 5.336008 6.485495 3.433493 5.723683 7.659801 2.170048 6.716584 3.876472 8.825687 1.083192 8.010325 3.404863 5.049034 8.942121 2.144770 7.125514 4.756625 6.344215 5.246654 5.984795 6.715956 7.816558 2.473926 6.066633 4.960215 9.748216 0.000000 5.037754 2.594023 8.115922 4.953587 4.489412 4.786397 5.606824 3.432235 5.470079 6.537758 3.876971 6.690965 2.169098 5.062835 3.405490 7.428243 1.083148 5.987067 5.100958 2.144973 7.088499 4.364226 6.581997 5.917163 7.424394 6.682711 6.718418 4.961151 7.259586 2.474780 4.291776 4.283955 8.418830 0.000000 5.062154 7.677281 2.594618 6.325282 7.201963 6.410717 6.327428 5.289788 3.432077 6.129372 6.246124 3.875162 5.069251 2.171227 6.907733 3.405037 5.853593 1.083268 5.802775 6.704568 2.143381 7.191939 6.509564 7.294811 6.382559 5.877067 7.110066 6.727199 4.959771 4.623310 2.479014 7.778259 4.283643 6.069167 0.000000 3.630298 7.834471 5.248342 2.129488 3.232937 2.156326 2.852391 4.530247 3.132546 5.221945 5.900081 2.946279 4.295299 3.887920 6.846083 3.582299 5.505716 4.397331 1.078031 6.642440 4.233991 3.155979 2.766373 3.830295 5.230818 5.932218 5.802058 6.404883 2.958872 3.426261 4.504251 7.886186 4.028799 5.748967 5.261967 0.000000 5.519954 6.262501 8.875382 3.137315 2.101768 2.151997 4.491624 5.066299 6.128116 7.149711 5.992567 6.678623 4.254610 6.551995 6.227813 7.529931 4.557931 7.417180 3.142506 5.563964 7.837996 1.078807 5.167722 4.640734 7.627500 7.891465 7.177808 6.791322 6.703224 3.777348 6.476158 7.138723 8.148050 4.387245 7.964331 4.170319 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320077 0.1793183 0.1566961 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= 1.19D-06 NBF= 1001 NBsUse= 996 1.00D-06 EigRej= 9.96D-07 NBFU= 996 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= 1110 1110 1110 1110 1110 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52898314071 -1272.59609867067 -0.067115529956 -1272.59616638466 -0.000067713990 -1272.59643233449 -0.000265949832 -1272.59645623223 -0.000023897733 -1272.59645938868 -0.000003156454 -1272.59645978830 -0.000000399617 -1272.59645982979 -0.000000041491 -1272.59645983323 -0.000000003442 -1272.59645983321 0.000000000022 -1272.59645983321 0.000000000003 -1272.59645983331 -0.000000000103 -1272.59645983 12 1.267708100278e+03 -6.744055569421e+03 2.324439333531e+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. PT31560S Tue Jul 27 09:26:08 2021 GINC-BELVIS18 PAULAPLA 27-Jul-2021 0 Single Point flusilazole CONF35water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5964598 RMSD=2.348e-09 Dipole=-0.42743,0.1144682,2.5298239 Quadrupole=-2.1921859,-2.3621637,4.5543496,-7.0313493,-1.4005405,8.4780576 PG=C01 [X(C16H15F2N3Si1)] 0 0.0282889679 0.5089345365 1.4561430666 0 5.0808506979 -0.5753612288 -1.6443578008 0 -4.2265666531 -3.5788319681 0.1875501254 0 -0.7561926147 2.3345552606 -0.5629263176 0 0.2019467095 2.9593332612 -1.2995790798 0 -1.3529535233 2.0367169868 -2.6556504412 0 -0.6500896883 2.2110508097 0.8921736209 0 1.605228194 0.1386442359 0.497995327 0 -1.2880557184 -0.7782787398 1.0351155421 0 0.3351929005 0.6114999026 3.3007623573 0 2.8553560796 0.1117485997 1.1365450491 0 -2.639269449 -0.5261393401 1.3321367224 0 1.5686204674 -0.0850765476 -0.890289732 0 -0.9648273302 -2.0120360744 0.4481031797 0 4.0325049534 -0.1282313379 0.4261095408 0 -3.6355300752 -1.4600260598 1.0532977826 0 2.7304661845 -0.3245429509 -1.620404462 0 -1.9444738157 -2.9628251497 0.1592281015 0 -1.6637280542 1.7853948971 -1.3854722528 0 3.9358466855 -0.3393447033 -0.9378116157 0 -3.2579369207 -2.6580394661 0.4697078056 0 -0.2027902316 2.751977832 -2.542993914 0 -1.6372311412 2.3897802236 1.3242766214 0 0.0070379164 3.009971714 1.2375756964 0 -0.6006872306 0.8356824986 3.8218898898 0 0.7195714607 -0.3363579192 3.6884114989 0 1.0547873991 1.3999778099 3.5399792283 0 2.9276941867 0.2781529062 2.2057926151 0 -2.9364848402 0.4146370511 1.7837520149 0 0.6235744049 -0.0789010841 -1.4226308303 0 0.0648756727 -2.2467096956 0.20339947 0 4.9994432963 -0.151928401 0.9136127526 0 -4.6779016118 -1.267748644 1.2764474285 0 2.7080470713 -0.4964062816 -2.6895958575 0 -1.6998009033 -3.9142981583 -0.2971749164 0 -2.5174163345 1.2319943862 -1.0289391725 0 0.3465959177 3.1343287646 -3.3890483845