Gaussian 16 GINC-BELVIS17 PAULAPLA Optimization flusilazole CONF33 water EM64L-G16RevC.01 28-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-2587863/Gau-17965.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587863/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF33/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 CONF33 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 1.9137 1.8707 1.8729 1.8737 1.3425 1.3417 1.3332 1.4505 1.3316 1.3092 1.3144 1.3428 1.0893 1.091 1.3957 1.396 1.3961 1.3974 1.0918 1.0916 1.0913 1.3872 1.0835 1.3879 1.0834 1.3863 1.0835 1.3865 1.0835 1.3805 1.0819 1.3807 1.0818 1.3809 1.0819 1.3816 1.0818 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 37 106.8247 109.2642 108.0828 110.3234 110.5105 111.6807 121.6049 109.6007 128.1651 102.4174 101.7565 109.3544 112.5954 111.5687 107.8499 108.2636 107.0435 120.645 121.1666 117.927 121.9337 120.224 117.8279 112.7139 110.4159 111.2838 107.2405 107.37 107.5813 121.5788 120.5241 117.8953 121.597 120.646 117.7569 121.6161 120.2849 118.0984 121.6727 120.3363 117.9901 118.2692 121.1252 120.6056 118.3535 121.0039 120.6424 118.2579 121.103 120.6372 118.2919 121.0464 120.6615 110.6843 122.8632 126.425 118.9351 118.7207 122.344 118.9083 118.8347 122.2569 115.5305 121.3214 123.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -40.5492 79.3238 -160.2865 -159.8934 -40.0204 80.3694 78.3848 -161.7422 -41.3525 89.9544 -84.0495 -151.3891 34.607 -27.3902 158.6059 -22.0967 159.3126 -139.2524 42.1569 97.4266 -81.1641 -54.545 65.3652 -175.2353 62.0217 -178.068 -58.6686 -174.7635 -54.8532 64.5463 -172.2917 -0.6869 88.1475 -34.6005 -150.1016 -81.7775 155.4744 39.9733 1.0921 179.2944 171.9924 -9.8054 0.0846 -179.2542 -0.952 -179.0753 0.5375 179.863 -173.4505 6.0528 0.7432 -179.7535 173.9023 -5.8162 -0.2596 -179.9781 -178.6571 1.4246 -0.0341 -179.9524 178.7291 -1.6232 0.0816 179.7292 -0.4476 179.5688 -179.9635 0.0529 -0.0298 -179.8636 179.8907 0.057 -0.4971 179.9955 179.2272 -0.2802 -0.0629 179.794 -179.7185 0.1385 179.7679 -0.3562 -0.2484 179.6275 -179.8326 0.0503 0.0018 179.8846 -179.3051 0.8187 0.2047 -179.6715 179.878 -0.0049 0.0205 -179.8624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1878.4572476365 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= 1.09D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.47D-07 NBFU= 581 Berny optimization. local minimum Step number 25 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00165 0.00305 0.00469 0.01145 0.01622 0.01726 0.01819 0.02132 0.02177 0.02197 0.02208 0.02231 0.02247 0.02266 0.02288 0.02292 0.02300 0.02308 0.02311 0.02326 0.02331 0.02348 0.02386 0.02665 0.02688 0.03795 0.04856 0.05308 0.05465 0.05701 0.06003 0.06070 0.06398 0.07067 0.09526 0.11453 0.13334 0.14677 0.14786 0.15879 0.15958 0.15985 0.15998 0.16001 0.16001 0.16007 0.16029 0.16042 0.16051 0.16182 0.16730 0.18722 0.20560 0.21163 0.21286 0.21886 0.22001 0.22068 0.23014 0.23239 0.23442 0.23857 0.24150 0.24383 0.24999 0.25011 0.25698 0.27261 0.30246 0.34611 0.34652 0.34724 0.34767 0.34930 0.35581 0.35648 0.35704 0.35744 0.35768 0.35772 0.35788 0.36001 0.36184 0.36305 0.40173 0.41263 0.43096 0.43223 0.43569 0.44083 0.46198 0.46682 0.47885 0.47905 0.48290 0.48594 0.48790 0.49678 0.51958 0.54425 0.56732 0.58123 0.61622 0.68819 -5.06144978e-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 3.62378 3.56151 3.55743 3.54351 2.58203 2.58073 2.57079 2.76793 2.53575 2.50180 2.51548 2.56849 2.05983 2.06438 2.65655 2.65292 2.65334 2.65762 2.06688 2.06765 2.06772 2.63391 2.04979 2.63778 2.04883 2.63645 2.04982 2.63298 2.05096 2.61717 2.04692 2.61435 2.04680 2.61577 2.04701 2.61781 2.04686 2.03764 2.03864 1.88092 1.89833 1.89994 1.92241 1.91580 1.94508 2.12440 1.90949 2.24365 1.79349 1.78970 1.94775 1.94303 1.93407 1.86759 1.88861 1.87979 2.09618 2.12598 2.06004 2.14410 2.08036 2.05871 1.94277 1.92976 1.92682 1.88923 1.88406 1.88957 2.12073 2.10022 2.06221 2.11980 2.10582 2.05757 2.12036 2.09622 2.06659 2.12225 2.09956 2.06136 2.05891 2.12691 2.09737 2.06064 2.12522 2.09733 2.05927 2.12686 2.09705 2.05861 2.12686 2.09771 1.92853 2.14277 2.21180 2.06763 2.06850 2.14705 2.06930 2.06752 2.14636 2.00347 2.12386 2.15583 -0.84356 1.24188 -2.94960 -2.92744 -0.84199 1.24971 1.23330 -2.96444 -0.87274 1.35760 -1.73536 -2.85708 0.33314 -0.70911 2.48111 0.04415 -3.10457 -2.01363 1.12083 2.13882 -1.00991 -1.09400 1.00655 3.09710 0.96091 3.06146 -1.13117 3.09547 -1.08717 1.00338 -3.04639 -0.00959 1.69427 -0.43526 -2.45651 -1.32083 2.83282 0.81158 0.01444 -3.14080 3.04200 -0.11323 0.00188 -3.13279 -0.01230 -3.13958 0.00638 3.14091 -3.09178 0.04320 0.00299 3.13797 3.09321 -0.05211 -0.00072 3.13715 3.13499 -0.00606 0.00044 -3.14061 -3.13333 0.00391 0.00148 3.13872 -0.00257 3.13802 -3.13769 0.00290 -0.00232 3.14129 3.13874 -0.00083 -0.00185 3.13889 -3.13978 0.00096 -0.00141 3.13908 -3.13875 0.00174 -3.14003 -0.00016 0.00255 -3.14077 -3.13928 0.00243 0.00032 -3.14115 -3.14099 0.00233 0.00144 -3.13843 3.14111 -0.00060 0.00060 -3.14111 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00023 -0.00013 0.00011 0.00000 -0.00006 -0.00005 -0.00005 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00000 -0.00001 -0.00002 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00051 -0.00017 0.00012 0.00029 0.00021 0.00004 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00008 -0.00023 0.00027 0.00003 -0.00005 0.00006 0.00002 -0.00006 0.00001 -0.00037 0.00041 -0.00005 0.00007 -0.00012 0.00007 -0.00003 0.00004 -0.00002 -0.00001 0.00005 -0.00004 0.00003 0.00007 -0.00009 -0.00000 0.00000 -0.00000 0.00002 -0.00007 0.00005 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00067 0.00051 0.00061 0.00070 0.00054 0.00064 0.00070 0.00053 0.00063 0.00214 0.00282 0.00180 0.00248 0.00218 0.00286 -0.00650 -0.00597 -0.00595 -0.00543 -0.00644 -0.00592 0.00078 0.00070 0.00064 0.00035 0.00028 0.00022 0.00089 0.00082 0.00076 0.00031 -0.00002 0.00007 0.00038 0.00032 0.00047 0.00078 0.00072 0.00003 -0.00003 -0.00033 -0.00039 0.00001 0.00003 -0.00002 0.00004 0.00001 -0.00002 0.00072 0.00070 0.00006 0.00005 -0.00070 -0.00067 -0.00003 -0.00000 0.00046 0.00028 -0.00006 -0.00023 -0.00043 -0.00043 0.00006 0.00007 -0.00003 -0.00002 -0.00002 -0.00000 0.00001 -0.00005 0.00018 0.00012 -0.00003 0.00001 -0.00006 -0.00002 -0.00003 -0.00005 -0.00003 -0.00005 0.00001 -0.00003 -0.00001 -0.00005 0.00007 0.00003 0.00013 0.00009 0.00002 0.00006 -0.00001 0.00002 -0.00006 -0.00002 -0.00004 -0.00000 -0.00027 0.00016 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0.00624 0.00612 0.00564 0.00671 0.00623 -0.00084 -0.00072 -0.00071 -0.00036 -0.00024 -0.00023 -0.00101 -0.00089 -0.00088 -0.00037 0.00003 0.00001 -0.00027 -0.00020 -0.00048 -0.00076 -0.00069 -0.00005 0.00005 0.00039 0.00049 -0.00001 -0.00004 0.00004 -0.00006 -0.00002 0.00001 -0.00081 -0.00079 -0.00007 -0.00005 0.00079 0.00077 0.00004 0.00002 -0.00041 -0.00021 0.00006 0.00027 0.00038 0.00036 -0.00008 -0.00009 0.00003 0.00003 0.00002 0.00001 0.00000 0.00007 -0.00020 -0.00013 0.00003 -0.00001 0.00004 0.00000 0.00003 0.00006 0.00004 0.00008 0.00001 0.00004 0.00002 0.00005 -0.00010 -0.00006 -0.00016 -0.00012 -0.00004 -0.00007 -0.00000 -0.00003 0.00008 0.00005 0.00005 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00002 0.00001 -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 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00005 0.00003 -0.00005 -0.00003 -0.00004 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00005 -0.00006 0.00001 0.00005 -0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00010 0.00006 0.00008 0.00010 0.00006 0.00008 0.00010 0.00006 0.00008 -0.00010 -0.00018 -0.00004 -0.00012 -0.00014 -0.00023 0.00023 0.00027 0.00017 0.00021 0.00027 0.00031 -0.00006 -0.00002 -0.00006 -0.00001 0.00004 -0.00001 -0.00012 -0.00008 -0.00012 -0.00006 0.00001 0.00008 0.00011 0.00012 -0.00000 0.00002 0.00004 -0.00002 0.00002 0.00006 0.00009 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00009 -0.00009 -0.00001 -0.00000 0.00009 0.00010 0.00001 0.00002 0.00005 0.00007 0.00001 0.00003 -0.00005 -0.00007 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 3.62373 3.56154 3.55742 3.54352 2.58205 2.58074 2.57078 2.76793 2.53575 2.50180 2.51548 2.56849 2.05983 2.06438 2.65655 2.65292 2.65332 2.65762 2.06687 2.06765 2.06773 2.63391 2.04979 2.63778 2.04883 2.63644 2.04982 2.63299 2.05095 2.61717 2.04692 2.61435 2.04680 2.61577 2.04701 2.61780 2.04686 2.03764 2.03864 1.88097 1.89838 1.89997 1.92236 1.91576 1.94504 2.12441 1.90950 2.24365 1.79349 1.78970 1.94773 1.94303 1.93411 1.86757 1.88862 1.87978 2.09618 2.12599 2.06004 2.14415 2.08030 2.05871 1.94282 1.92975 1.92677 1.88923 1.88406 1.88956 2.12074 2.10021 2.06222 2.11980 2.10579 2.05760 2.12036 2.09623 2.06659 2.12225 2.09958 2.06135 2.05890 2.12692 2.09737 2.06063 2.12522 2.09733 2.05927 2.12686 2.09706 2.05861 2.12686 2.09772 1.92852 2.14278 2.21180 2.06763 2.06850 2.14706 2.06930 2.06752 2.14637 2.00347 2.12386 2.15584 -0.84346 1.24194 -2.94953 -2.92734 -0.84193 1.24979 1.23341 -2.96437 -0.87266 1.35750 -1.73554 -2.85712 0.33302 -0.70926 2.48089 0.04438 -3.10430 -2.01347 1.12103 2.13909 -1.00960 -1.09407 1.00653 3.09703 0.96091 3.06150 -1.13118 3.09535 -1.08725 1.00326 -3.04644 -0.00958 1.69435 -0.43516 -2.45639 -1.32083 2.83285 0.81161 0.01442 -3.14078 3.04206 -0.11314 0.00188 -3.13280 -0.01228 -3.13960 0.00637 3.14091 -3.09187 0.04311 0.00298 3.13796 3.09330 -0.05201 -0.00071 3.13717 3.13503 -0.00599 0.00045 -3.14057 -3.13339 0.00385 0.00146 3.13869 -0.00257 3.13803 -3.13769 0.00291 -0.00231 3.14131 3.13873 -0.00084 -0.00185 3.13889 -3.13979 0.00095 -0.00141 3.13909 -3.13874 0.00177 -3.14001 -0.00015 0.00256 -3.14077 -3.13930 0.00240 0.00029 -3.14119 -3.14101 0.00232 0.00143 -3.13843 3.14113 -0.00057 0.00061 -3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000674 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.603857e-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 1.9176 1.8847 1.8825 1.8751 1.3664 1.3657 1.3604 1.4647 1.3419 1.3239 1.3311 1.3592 1.09 1.0924 1.4058 1.4039 1.4041 1.4064 1.0937 1.0942 1.0942 1.3938 1.0847 1.3959 1.0842 1.3951 1.0847 1.3933 1.0853 1.3849 1.0832 1.3835 1.0831 1.3842 1.0832 1.3853 1.0832 1.0783 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 37 107.769 108.7663 108.8583 110.1462 109.767 111.445 121.7194 109.4059 128.5515 102.7593 102.542 111.5978 111.3273 110.8139 107.0051 108.2096 107.7038 120.1021 121.8097 118.0318 122.8477 119.1959 117.9552 111.3124 110.5669 110.3986 108.2447 107.9488 108.2645 121.509 120.3338 118.1562 121.4555 120.6543 117.8902 121.4878 120.1047 118.4071 121.5962 120.2962 118.1072 117.9667 121.8631 120.1702 118.0657 121.7662 120.1679 117.9875 121.8603 120.1523 117.9499 121.8602 120.1899 110.4964 122.7718 126.7266 118.4665 118.5164 123.017 118.5624 118.4604 122.9772 114.7904 121.6881 123.5202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -48.3327 71.1547 -168.9997 -167.7299 -48.2426 71.603 70.6629 -169.8497 -50.0041 77.7849 -99.4286 -163.6989 19.0877 -40.6292 142.1573 2.5298 -177.8788 -115.3727 64.2187 122.5452 -57.8635 -62.6818 57.6708 177.4506 55.0564 175.4089 -64.8113 177.3572 -62.2902 57.4895 -174.545 -0.5494 97.0744 -24.9388 -140.7478 -75.6779 162.3089 46.4998 0.8272 -179.9544 174.294 -6.4876 0.1079 -179.4955 -0.7047 -179.8848 0.3656 179.9609 -177.1462 2.475 0.1711 179.7923 177.2278 -2.9856 -0.041 179.7455 179.6214 -0.3474 0.0253 -179.9435 -179.5267 0.2242 0.0846 179.8355 -0.1473 179.7954 -179.7764 0.1662 -0.1331 179.9829 179.8365 -0.0475 -0.106 179.8451 -179.8961 0.055 -0.081 179.856 -179.8372 0.0998 -179.9103 -0.0091 0.146 -179.9527 -179.8673 0.1392 0.0186 -179.9749 -179.9654 0.1334 0.0826 -179.8186 179.9724 -0.0341 0.0343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0379956794 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.979150 0.000000 5.989437 9.952026 0.000000 2.757912 6.133873 8.236463 0.000000 3.487665 5.310727 8.720004 1.333156 0.000000 4.473130 6.147468 10.295755 2.176499 2.243355 0.000000 1.913724 6.675724 6.885815 1.450475 2.430625 3.582950 0.000000 1.870650 4.114567 6.867883 3.158235 3.205716 4.332120 3.038756 0.000000 1.872933 6.913714 4.116887 4.314787 4.926277 6.252145 3.087928 3.072611 0.000000 1.873733 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7.561854 3.877406 6.829174 1.083182 8.725963 3.405792 8.090155 5.070266 2.144581 8.922537 4.420826 6.076696 6.624546 4.845988 6.410162 5.479498 2.477719 7.654559 4.961864 6.292597 0.000000 5.066302 9.563865 2.594078 6.686799 7.290504 8.872049 5.255004 6.190357 3.431024 6.277837 7.554995 2.171045 6.006399 3.875137 8.559797 1.083122 7.215830 3.405250 7.752845 8.375462 2.143164 8.555324 4.795201 5.185131 7.237317 6.106979 6.542125 7.972655 2.473514 5.095390 4.960096 9.593105 0.000000 5.054108 2.594086 7.614953 6.177063 5.729294 7.274145 5.971483 3.431252 5.299779 6.392902 3.876697 5.999307 2.171468 5.346783 3.405828 6.657497 1.083232 6.067456 7.067856 2.143767 6.659666 6.460959 5.734228 7.003705 6.615310 7.334509 6.349033 4.961044 6.329615 2.483203 5.171538 4.283960 7.396897 0.000000 5.015857 8.406061 2.594280 7.744288 8.422387 9.571341 6.516979 5.574439 3.432990 5.543706 6.772162 3.878003 5.296354 2.169741 7.582299 3.405144 6.283889 1.083154 8.509012 7.335880 2.145068 9.457428 6.581836 6.745126 6.562524 5.730182 5.041651 7.267966 4.961686 4.569716 2.476656 8.555801 4.283756 6.441105 0.000000 3.619612 7.689778 9.249433 2.128300 3.232293 2.156672 2.850732 4.469479 5.271816 3.199969 4.250575 5.835949 5.788084 6.296883 5.418980 7.189060 6.706569 7.570634 1.078274 6.513666 7.919782 3.155673 3.821723 2.747876 2.577783 3.222583 4.213565 3.450656 5.435735 6.286786 6.283692 5.676819 7.801123 7.727919 8.413131 0.000000 5.474014 5.927272 11.000111 3.136813 2.101662 2.151895 4.491689 4.930891 7.102722 6.152728 4.293547 7.534665 5.650659 8.169059 4.494983 8.871106 5.819082 9.419007 3.141661 5.269613 9.693548 1.078801 4.640673 5.171585 5.547047 6.710636 6.967307 4.072263 6.995162 6.386448 8.164727 4.466447 9.377527 6.634616 10.275406 4.170110 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551516 0.1678636 0.1286187 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 1857.9340209903 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 -0.0369364005 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1859.1324789456 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 -0.0372641862 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1859.4546711026 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 -0.0373082017 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1859.4589614010 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 -0.0372877534 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1859.4918260407 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 -0.0372967892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1859.3175318677 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 -0.0372911426 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1858.9429737002 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 -0.0372742279 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1858.3600443006 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 -0.0372542993 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1857.8730983654 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 -0.0372397517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1857.6178669511 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 -0.0372250528 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1857.1946849659 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 -0.0372098099 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1857.0048535219 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 -0.0371933821 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1856.7376274301 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 -0.0371781258 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1856.4909620388 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 -0.0371620292 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 1855.9861813034 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 -0.0371314957 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1854.2606044827 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 -0.0370310001 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1850.5015071004 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 -0.0368567372 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1853.1091791994 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 -0.0369905689 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1852.4093976033 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 -0.0369678730 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1853.1652647907 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 -0.0370400071 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1853.1971113993 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 -0.0370387029 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1853.2884189440 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 -0.0370419847 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1853.1117545239 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 -0.0370296092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1853.1592334278 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 -0.0370340122 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= 1.01D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.71D-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= 595 595 595 595 595 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1271.99290033338 -1272.22278431768 -0.229883984298 -1272.48903246317 -0.266248145492 -1272.50927106454 -0.020238601365 -1272.51898811584 -0.009717051299 -1272.51940038320 -0.000412267359 -1272.51945379063 -0.000053407440 -1272.51945644540 -0.000002654770 -1272.51945666776 -0.000000222360 -1272.51945668308 -0.000000015312 -1272.51945668467 -0.000000001592 -1272.51945668470 -0.000000000029 -1272.51945668481 -0.000000000108 -1272.51945668477 0.000000000036 -1272.51945668 14 1.268682302785e+03 -6.742894184857e+03 2.323263354528e+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. 1.61738339e+00 -1.11477250e+00 8.20131392e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002195419 0.000423924 0.003326183 0.015259685 -0.001263900 -0.005247280 -0.007927782 -0.014301569 0.001143949 -0.011653523 -0.001653210 0.006290953 0.004199084 -0.011989637 -0.014197556 0.008201678 0.012542826 0.002050674 -0.005940707 -0.004185543 0.001052299 -0.003564440 -0.000008125 0.001705281 0.002211872 0.003645934 -0.000261488 -0.000121808 0.001348711 0.001616725 -0.000511849 0.004404732 0.004248769 -0.003222843 0.004218627 -0.002545714 -0.003512545 -0.004332661 -0.001804435 0.005123538 -0.000108514 0.002259237 0.004075487 0.003307881 0.001533285 -0.004909839 -0.000758524 -0.001768985 0.001053826 -0.003915542 -0.003718125 0.002078073 -0.004193384 0.002227052 -0.010805765 0.005773312 0.012294216 -0.009825641 0.000901851 0.003609065 0.005418138 0.009834985 -0.000809578 0.015109450 0.005001380 -0.011471332 0.000709368 -0.001314549 -0.000426316 -0.000322678 0.000285723 0.001129334 0.001243216 0.001197640 -0.001926608 -0.002320316 -0.000347939 -0.000269160 0.001098070 -0.001975369 0.000862158 -0.000753433 0.000739517 0.000382786 -0.000236159 0.001253952 -0.000554763 -0.000970091 -0.000655314 -0.000117783 0.001193123 0.000376756 0.000178420 0.001546705 0.000083345 -0.000428885 -0.001048634 -0.001407635 0.000006565 0.001568647 -0.000287666 -0.000702213 -0.000655323 -0.001622073 0.000251039 -0.000055741 -0.001047053 0.000435090 0.000464576 0.000027107 -0.000352858 0.015259685 0.004864552 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.52309743690 -1272.52310067802 -0.000003241124 -1272.52310069698 -0.000000018953 -1272.52310071863 -0.000000021651 -1272.52310072055 -0.000000001925 -1272.52310072091 -0.000000000360 -1272.52310072079 0.000000000122 -1272.52310072087 -0.000000000075 -1272.52310072 8 1.268061414556e+03 -6.691530971650e+03 2.297813518776e+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) PT177457S Wed Jul 28 14:58:58 2021 1.58832294e+00 -1.03803232e+00 8.58896151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1272.5231007 5.896E-9 6.075E-6 1.3618593,-9.2090673,7.847208,-9.4752792,5.7855428,6.5655668 C01 [X(C16H15F2N3Si1)] -1.6165406 -0.3282923 1.2716148 0.000005206 0.000009287 -0.000009020 -0.000005640 -0.000003222 -0.000004888 0.000001188 0.000007520 0.000000254 0.000008513 -0.000010294 0.000002958 -0.000013669 -0.000014051 0.000002522 0.000002983 -0.000000056 0.000010368 -0.000007768 -0.000007640 0.000007578 0.000002195 -0.000004786 -0.000005635 -0.000014716 0.000000557 -0.000012461 0.000007274 0.000008667 0.000003731 0.000005712 -0.000003336 -0.000002081 -0.000002673 -0.000015132 0.000008632 0.000009245 0.000001637 -0.000002444 0.000003353 0.000002198 0.000012855 -0.000001745 -0.000004745 -0.000005481 0.000004142 0.000006786 0.000003271 -0.000009445 0.000001354 -0.000000896 0.000000140 -0.000001371 -0.000003651 -0.000009334 0.000012771 0.000002316 -0.000008261 0.000004423 -0.000003077 0.000001363 0.000007690 0.000002613 0.000011137 0.000011196 -0.000006547 0.000000613 0.000005849 0.000003310 0.000002118 0.000003323 -0.000000153 0.000001134 -0.000008960 0.000002208 0.000005281 -0.000004383 0.000003218 0.000003759 -0.000004735 -0.000001607 0.000004033 -0.000001306 -0.000003002 0.000006304 0.000005649 0.000008364 -0.000001126 0.000002361 -0.000006480 -0.000006077 -0.000001877 -0.000005303 0.000000775 -0.000003508 -0.000004765 -0.000002172 0.000002050 0.000003127 -0.000003764 0.000000754 -0.000006057 -0.000003287 -0.000001263 -0.000001734 0.000006386 -0.000003191 0.000005616 -0.000003179 -0.000000216 0.000002342 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-BELVIS17 PAULAPLA Optimization flusilazole CONF33 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 CONF33 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/CONF33/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 1.9176 1.8847 1.8825 1.8751 1.3664 1.3657 1.3604 1.4647 1.3419 1.3239 1.3311 1.3592 1.09 1.0924 1.4058 1.4039 1.4041 1.4064 1.0937 1.0942 1.0942 1.3938 1.0847 1.3959 1.0842 1.3951 1.0847 1.3933 1.0853 1.3849 1.0832 1.3835 1.0831 1.3842 1.0832 1.3853 1.0832 1.0783 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 37 107.769 108.7663 108.8583 110.1462 109.767 111.445 121.7194 109.4059 128.5515 102.7593 102.542 111.5978 111.3273 110.8139 107.0051 108.2096 107.7038 120.1021 121.8097 118.0318 122.8477 119.1959 117.9552 111.3124 110.5669 110.3986 108.2447 107.9488 108.2645 121.509 120.3338 118.1562 121.4555 120.6543 117.8902 121.4878 120.1047 118.4071 121.5962 120.2962 118.1072 117.9667 121.8631 120.1702 118.0657 121.7662 120.1679 117.9875 121.8603 120.1523 117.9499 121.8602 120.1899 110.4964 122.7718 126.7266 118.4665 118.5164 123.017 118.5624 118.4604 122.9772 114.7904 121.6881 123.5202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -48.3327 71.1547 -168.9997 -167.7299 -48.2426 71.603 70.6629 -169.8497 -50.0041 77.7849 -99.4286 -163.6989 19.0877 -40.6292 142.1573 2.5298 -177.8788 -115.3727 64.2187 122.5452 -57.8635 -62.6818 57.6708 177.4506 55.0564 175.4089 -64.8113 177.3572 -62.2902 57.4895 -174.545 -0.5494 97.0744 -24.9388 -140.7478 -75.6779 162.3089 46.4998 0.8272 -179.9544 174.294 -6.4876 0.1079 -179.4955 -0.7047 -179.8848 0.3656 179.9609 -177.1462 2.475 0.1711 179.7923 177.2278 -2.9856 -0.041 179.7455 179.6214 -0.3474 0.0253 -179.9435 -179.5267 0.2242 0.0846 179.8355 -0.1473 179.7954 -179.7764 0.1662 -0.1331 179.9829 179.8365 -0.0475 -0.106 179.8451 -179.8961 0.055 -0.081 179.856 -179.8372 0.0998 -179.9103 -0.0091 0.146 -179.9527 -179.8673 0.1392 0.0186 -179.9749 -179.9654 0.1334 0.0826 -179.8186 179.9724 -0.0341 0.0343 -179.9722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00048 0.00139 0.00223 0.00289 0.00415 0.00967 0.01000 0.01047 0.01691 0.01698 0.01735 0.01736 0.02019 0.02049 0.02195 0.02227 0.02383 0.02518 0.02529 0.02662 0.02680 0.02899 0.02910 0.03013 0.03117 0.03316 0.03336 0.03586 0.03709 0.03857 0.04074 0.04144 0.04762 0.05751 0.06858 0.07282 0.08427 0.09340 0.10186 0.10339 0.10353 0.10655 0.10828 0.10861 0.11132 0.11545 0.11643 0.11966 0.12018 0.12378 0.12508 0.12843 0.14842 0.15625 0.16026 0.17220 0.17419 0.17489 0.17520 0.17651 0.17891 0.17972 0.19165 0.21411 0.21663 0.21676 0.22339 0.22794 0.24922 0.25457 0.28739 0.28812 0.31543 0.33309 0.33394 0.33780 0.34003 0.34103 0.34213 0.34580 0.35260 0.35411 0.35694 0.35881 0.36022 0.36050 0.36295 0.36320 0.36732 0.37164 0.37498 0.40042 0.40308 0.40493 0.41699 0.41836 0.41906 0.46190 0.46243 0.46325 0.46439 0.48631 0.50688 0.50733 0.54606 Angle between quadratic step and forces= 75.07 degrees. 1 2 3 0.00685748 0.00003145 0.00000000 0.00001889 0.00000002 0.00000002 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 3.62378 3.56151 3.55743 3.54351 2.58203 2.58073 2.57079 2.76793 2.53575 2.50180 2.51548 2.56849 2.05983 2.06438 2.65655 2.65292 2.65334 2.65762 2.06688 2.06765 2.06772 2.63391 2.04979 2.63778 2.04883 2.63645 2.04982 2.63298 2.05096 2.61717 2.04692 2.61435 2.04680 2.61577 2.04701 2.61781 2.04686 2.03764 2.03864 1.88092 1.89833 1.89994 1.92241 1.91580 1.94508 2.12440 1.90949 2.24365 1.79349 1.78970 1.94775 1.94303 1.93407 1.86759 1.88861 1.87979 2.09618 2.12598 2.06004 2.14410 2.08036 2.05871 1.94277 1.92976 1.92682 1.88923 1.88406 1.88957 2.12073 2.10022 2.06221 2.11980 2.10582 2.05757 2.12036 2.09622 2.06659 2.12225 2.09956 2.06136 2.05891 2.12691 2.09737 2.06064 2.12522 2.09733 2.05927 2.12686 2.09705 2.05861 2.12686 2.09771 1.92853 2.14277 2.21180 2.06763 2.06850 2.14705 2.06930 2.06752 2.14636 2.00347 2.12386 2.15583 -0.84356 1.24188 -2.94960 -2.92744 -0.84199 1.24971 1.23330 -2.96444 -0.87274 1.35760 -1.73536 -2.85708 0.33314 -0.70911 2.48111 0.04415 -3.10457 -2.01363 1.12083 2.13882 -1.00991 -1.09400 1.00655 3.09710 0.96091 3.06146 -1.13117 3.09547 -1.08717 1.00338 -3.04639 -0.00959 1.69427 -0.43526 -2.45651 -1.32083 2.83282 0.81158 0.01444 -3.14080 3.04200 -0.11323 0.00188 -3.13279 -0.01230 -3.13958 0.00638 3.14091 -3.09178 0.04320 0.00299 3.13797 3.09321 -0.05211 -0.00072 3.13715 3.13499 -0.00606 0.00044 -3.14061 -3.13333 0.00391 0.00148 3.13872 -0.00257 3.13802 -3.13769 0.00290 -0.00232 3.14129 3.13874 -0.00083 -0.00185 3.13889 -3.13978 0.00096 -0.00141 3.13908 -3.13875 0.00174 -3.14003 -0.00016 0.00255 -3.14077 -3.13928 0.00243 0.00032 -3.14115 -3.14099 0.00233 0.00144 -3.13843 3.14111 -0.00060 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0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00041 -0.00056 -0.00037 -0.00058 -0.00073 -0.00055 -0.00036 -0.00051 -0.00033 0.00000 -0.00003 0.00039 0.00035 -0.00021 -0.00024 0.01116 0.01038 0.01112 0.01034 0.01142 0.01064 -0.00012 0.00007 0.00001 -0.00018 0.00000 -0.00006 -0.00045 -0.00027 -0.00033 -0.00004 0.00003 0.00051 0.00039 0.00047 0.00043 0.00031 0.00039 -0.00005 0.00009 0.00002 0.00016 -0.00000 -0.00001 0.00004 -0.00010 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00007 -0.00007 0.00004 -0.00089 -0.00092 -0.00012 -0.00015 0.00088 0.00116 0.00015 0.00043 0.00003 0.00001 0.00004 0.00003 -0.00000 -0.00008 0.00003 -0.00005 0.00006 0.00008 -0.00004 -0.00003 -0.00005 0.00010 -0.00032 -0.00018 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00011 0.00010 0.00018 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00008 -0.00014 -0.00022 -0.00005 -0.00001 -0.00000 -0.00005 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00003 -0.00001 0.00002 -0.00004 -0.00000 -0.00001 -0.00002 -0.00005 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00002 0.00002 -0.00000 -0.00004 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00018 0.00039 0.00026 0.00005 0.00001 -0.00051 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00020 0.00028 0.00004 -0.00016 0.00005 -0.00002 0.00018 -0.00021 0.00004 0.00030 -0.00031 0.00001 0.00005 0.00006 -0.00011 0.00009 -0.00007 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00011 0.00009 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00041 -0.00056 -0.00037 -0.00058 -0.00073 -0.00055 -0.00036 -0.00051 -0.00033 0.00000 -0.00003 0.00039 0.00035 -0.00021 -0.00024 0.01116 0.01038 0.01112 0.01034 0.01142 0.01064 -0.00012 0.00007 0.00001 -0.00018 0.00000 -0.00006 -0.00045 -0.00027 -0.00033 -0.00004 0.00003 0.00051 0.00039 0.00047 0.00043 0.00031 0.00039 -0.00005 0.00009 0.00002 0.00016 -0.00000 -0.00001 0.00004 -0.00010 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00007 -0.00007 0.00004 -0.00089 -0.00092 -0.00012 -0.00015 0.00088 0.00116 0.00015 0.00043 0.00003 0.00001 0.00004 0.00003 -0.00000 -0.00008 0.00003 -0.00005 0.00006 0.00008 -0.00004 -0.00003 -0.00005 0.00010 -0.00032 -0.00018 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00011 0.00010 0.00018 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00008 -0.00014 -0.00022 3.62373 3.56151 3.55742 3.54346 2.58203 2.58071 2.57077 2.76796 2.53577 2.50183 2.51547 2.56850 2.05979 2.06438 2.65654 2.65290 2.65328 2.65763 2.06684 2.06763 2.06773 2.63389 2.04979 2.63774 2.04878 2.63642 2.04984 2.63298 2.05092 2.61716 2.04692 2.61434 2.04680 2.61577 2.04701 2.61779 2.04686 2.03764 2.03863 1.88074 1.89872 1.90020 1.92246 1.91580 1.94457 2.12438 1.90950 2.24367 1.79349 1.78970 1.94755 1.94330 1.93411 1.86743 1.88867 1.87976 2.09635 2.12577 2.06008 2.14440 2.08005 2.05872 1.94282 1.92982 1.92671 1.88931 1.88399 1.88955 2.12070 2.10023 2.06223 2.11982 2.10570 2.05766 2.12035 2.09619 2.06664 2.12223 2.09957 2.06138 2.05890 2.12693 2.09736 2.06061 2.12525 2.09732 2.05925 2.12689 2.09704 2.05860 2.12690 2.09768 1.92852 2.14277 2.21181 2.06762 2.06848 2.14708 2.06929 2.06751 2.14638 2.00346 2.12387 2.15584 -0.84397 1.24133 -2.94998 -2.92802 -0.84272 1.24916 1.23294 -2.96495 -0.87306 1.35760 -1.73539 -2.85669 0.33350 -0.70932 2.48087 0.05531 -3.09419 -2.00252 1.13116 2.15023 -0.99927 -1.09412 1.00661 3.09710 0.96073 3.06147 -1.13123 3.09502 -1.08744 1.00305 -3.04642 -0.00956 1.69478 -0.43487 -2.45604 -1.32040 2.83314 0.81197 0.01439 -3.14071 3.04203 -0.11307 0.00188 -3.13280 -0.01226 -3.13968 0.00636 3.14090 -3.09178 0.04318 0.00301 3.13798 3.09318 -0.05203 -0.00079 3.13719 3.13410 -0.00698 0.00032 -3.14076 -3.13245 0.00508 0.00162 3.13915 -0.00255 3.13803 -3.13765 0.00293 -0.00233 3.14122 3.13877 -0.00088 -0.00179 3.13897 -3.13982 0.00093 -0.00146 3.13918 -3.13907 0.00156 -3.14004 -0.00020 0.00254 -3.14079 -3.13925 0.00254 0.00042 -3.14097 -3.14102 0.00232 0.00140 -3.13845 3.14111 -0.00068 0.00046 -3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.028541 0.006858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.317482e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1853.1592334278 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 -0.0370340122 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.027844 0.000000 6.026993 9.900814 0.000000 2.808996 6.469755 8.332428 0.000000 3.654363 5.830931 8.971406 1.360403 0.000000 4.563318 6.759078 10.421924 2.196219 2.260325 0.000000 1.917620 6.811666 6.923326 1.464725 2.468074 3.621040 0.000000 1.884672 4.144456 6.884792 3.319430 3.520890 4.607248 3.071668 0.000000 1.882508 6.934704 4.145208 4.376536 5.134314 6.348618 3.089304 3.088647 0.000000 1.875147 6.907069 6.923419 3.575516 4.674810 4.685235 3.085124 3.075477 3.105027 0.000000 2.861090 3.626406 8.249114 3.424774 3.451528 3.992976 3.735558 1.405785 4.383364 3.424771 0.000000 2.895286 7.849750 3.628156 4.755251 5.457098 6.897362 3.323097 4.141978 1.404085 4.211814 5.464394 0.000000 2.883063 3.627689 6.509968 4.362267 4.287367 5.744618 3.971787 1.403865 3.357725 4.299092 2.408742 4.234358 0.000000 2.846843 7.068724 3.625359 5.586721 6.309301 7.406318 4.405224 3.619593 1.406351 3.586489 4.855930 2.408448 3.665991 0.000000 4.174198 2.364093 9.133679 4.502093 4.165156 4.720885 4.958191 2.442743 5.516744 4.772330 1.393803 6.563980 2.794458 5.852322 0.000000 4.198853 8.758874 2.363391 6.140735 6.794865 8.291512 4.704957 5.304589 2.442408 5.372137 6.674472 1.395855 5.161804 2.792238 7.693575 0.000000 4.190318 2.364067 7.582405 5.259704 4.889250 6.288095 5.142155 2.441987 4.734854 5.440742 2.793708 5.571821 1.395148 4.899237 2.433778 6.411940 0.000000 4.164160 8.056322 2.363715 6.809853 7.501364 8.721893 5.529234 4.901356 2.443853 4.891615 6.178856 2.795070 4.699749 1.393315 7.087323 2.432954 5.828389 0.000000 3.520758 6.970049 9.292640 1.341861 2.205525 1.331134 2.528997 4.030292 5.248960 3.597100 3.749782 5.773314 5.259858 6.345413 4.803473 7.162650 6.069489 7.634425 0.000000 4.661661 1.366351 8.805625 5.281481 4.804227 5.815970 5.515060 2.778105 5.620018 5.594877 2.381443 6.569872 2.382223 5.832439 1.384949 7.543551 1.384208 6.901504 5.841588 0.000000 4.661435 8.819862 1.365662 7.004939 7.672014 9.072714 5.611405 5.579848 2.779547 5.614275 6.940280 2.383163 5.323702 2.381103 7.885253 1.383455 6.492312 1.385285 7.948755 7.655851 0.000000 4.549119 6.030789 10.177562 2.097361 1.323894 1.359184 3.506125 4.272467 6.215570 5.171760 3.764459 6.661222 5.159362 7.317192 4.289860 8.025634 5.567814 8.581271 2.098828 5.157619 8.853821 0.000000 2.527018 6.832569 6.677516 2.065772 2.545957 4.233432 1.090016 3.379709 3.212775 4.031654 4.208386 3.092545 3.924798 4.583042 5.271274 4.388333 5.047501 5.549886 3.336951 5.591212 5.431700 3.793907 0.000000 2.521784 7.872490 6.972512 2.082991 3.260820 4.001053 1.092422 4.020177 3.398126 3.215808 4.658126 3.429602 4.957149 4.714902 5.941225 4.732581 6.182636 5.741514 2.767853 6.563180 5.709994 4.142553 1.762308 0.000000 2.490641 6.721238 7.986061 3.335574 4.375028 3.938843 3.316732 3.253026 4.054931 1.093746 3.144817 5.127943 4.614259 4.590048 4.436412 6.361046 5.586164 5.930497 3.006701 5.475001 6.662180 4.600859 4.343509 3.507784 0.000000 2.480901 7.966539 6.863467 3.901681 5.156772 5.065860 3.262649 4.026094 3.337619 1.094152 4.456251 4.200962 5.196010 3.890607 5.825032 5.288721 6.415003 5.043174 3.849478 6.640123 5.608691 5.671053 4.223727 3.016301 1.772789 0.000000 2.478654 6.879285 6.766135 4.568586 5.562948 5.589753 4.041885 3.320235 3.295772 1.094193 3.664965 4.562618 4.384801 3.323581 4.881724 5.552083 5.448200 4.577247 4.598068 5.618045 5.520800 6.044377 4.897210 4.230635 1.769505 1.773373 0.000000 2.981304 4.492236 8.758638 3.133950 3.389556 3.313677 3.666985 2.166339 4.731006 3.022363 1.084702 5.818454 3.400281 5.276442 2.132155 7.098588 3.878218 6.654984 3.078246 3.358445 7.417585 3.438209 4.363758 4.434039 2.432321 3.997215 3.386723 0.000000 3.047830 8.055342 4.490269 4.222939 4.894296 6.409451 2.798536 4.350171 2.167772 4.448386 5.581053 1.084192 4.550238 3.402136 6.698391 2.130665 5.859657 3.878956 5.306312 6.777729 3.357175 6.127336 2.375421 2.807786 5.230904 4.364739 5.022289 5.861610 0.000000 3.015868 4.495965 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6.286786 6.283692 5.676819 7.801123 7.727919 8.413131 0.000000 5.474014 5.927272 11.000111 3.136813 2.101662 2.151895 4.491689 4.930891 7.102722 6.152728 4.293547 7.534665 5.650659 8.169059 4.494983 8.871106 5.819082 9.419007 3.141661 5.269613 9.693548 1.078801 4.640673 5.171585 5.547047 6.710636 6.967307 4.072263 6.995162 6.386448 8.164727 4.466447 9.377527 6.634616 10.275406 4.170110 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551516 0.1678636 0.1286187 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.01D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.71D-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= 595 595 595 595 595 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52310072091 -1272.52310072 1 1.268061411272e+03 -6.691530974688e+03 2.297813525099e+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= 2.88D+02 4.68D+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= 5.30D+01 8.63D-01. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 3.90D-01 5.52D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 1.96D-03 3.24D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 4.26D-06 1.26D-04. 107 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 8.11D-09 5.82D-06. 42 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.22D-11 2.69D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 1.78D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 707 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.585 0.063 305.169 -28.202 -11.382 285.235 403.157 0.201 324.857 -35.195 -12.849 308.664 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80469.500S Wed Jul 28 16:23:05 2021 1.58832497e+00 -1.03803229e+00 8.58895647e-01 3.84585490e+02 6.34054073e-02 3.05168997e+02 -2.82017896e+01 -1.13817021e+01 2.85235257e+02 -19.2591 -12.0878 -0.0009 0.0004 0.0007 3.9572 9.3175 23.4155 34.0432 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 -17.0984 22.8347 33.9390 41.4600 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-0.000001734 0.000006403 -0.000003185 0.000005601 -0.000003158 -0.000000198 0.000002331 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF33/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 CONF33 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 1853.1592334278 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 -0.0370340122 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.027844 0.000000 6.026993 9.900814 0.000000 2.808996 6.469755 8.332428 0.000000 3.654363 5.830931 8.971406 1.360403 0.000000 4.563318 6.759078 10.421924 2.196219 2.260325 0.000000 1.917620 6.811666 6.923326 1.464725 2.468074 3.621040 0.000000 1.884672 4.144456 6.884792 3.319430 3.520890 4.607248 3.071668 0.000000 1.882508 6.934704 4.145208 4.376536 5.134314 6.348618 3.089304 3.088647 0.000000 1.875147 6.907069 6.923419 3.575516 4.674810 4.685235 3.085124 3.075477 3.105027 0.000000 2.861090 3.626406 8.249114 3.424774 3.451528 3.992976 3.735558 1.405785 4.383364 3.424771 0.000000 2.895286 7.849750 3.628156 4.755251 5.457098 6.897362 3.323097 4.141978 1.404085 4.211814 5.464394 0.000000 2.883063 3.627689 6.509968 4.362267 4.287367 5.744618 3.971787 1.403865 3.357725 4.299092 2.408742 4.234358 0.000000 2.846843 7.068724 3.625359 5.586721 6.309301 7.406318 4.405224 3.619593 1.406351 3.586489 4.855930 2.408448 3.665991 0.000000 4.174198 2.364093 9.133679 4.502093 4.165156 4.720885 4.958191 2.442743 5.516744 4.772330 1.393803 6.563980 2.794458 5.852322 0.000000 4.198853 8.758874 2.363391 6.140735 6.794865 8.291512 4.704957 5.304589 2.442408 5.372137 6.674472 1.395855 5.161804 2.792238 7.693575 0.000000 4.190318 2.364067 7.582405 5.259704 4.889250 6.288095 5.142155 2.441987 4.734854 5.440742 2.793708 5.571821 1.395148 4.899237 2.433778 6.411940 0.000000 4.164160 8.056322 2.363715 6.809853 7.501364 8.721893 5.529234 4.901356 2.443853 4.891615 6.178856 2.795070 4.699749 1.393315 7.087323 2.432954 5.828389 0.000000 3.520758 6.970049 9.292640 1.341861 2.205525 1.331134 2.528997 4.030292 5.248960 3.597100 3.749782 5.773314 5.259858 6.345413 4.803473 7.162650 6.069489 7.634425 0.000000 4.661661 1.366351 8.805625 5.281481 4.804227 5.815970 5.515060 2.778105 5.620018 5.594877 2.381443 6.569872 2.382223 5.832439 1.384949 7.543551 1.384208 6.901504 5.841588 0.000000 4.661435 8.819862 1.365662 7.004939 7.672014 9.072714 5.611405 5.579848 2.779547 5.614275 6.940280 2.383163 5.323702 2.381103 7.885253 1.383455 6.492312 1.385285 7.948755 7.655851 0.000000 4.549119 6.030789 10.177562 2.097361 1.323894 1.359184 3.506125 4.272467 6.215570 5.171760 3.764459 6.661222 5.159362 7.317192 4.289860 8.025634 5.567814 8.581271 2.098828 5.157619 8.853821 0.000000 2.527018 6.832569 6.677516 2.065772 2.545957 4.233432 1.090016 3.379709 3.212775 4.031654 4.208386 3.092545 3.924798 4.583042 5.271274 4.388333 5.047501 5.549886 3.336951 5.591212 5.431700 3.793907 0.000000 2.521784 7.872490 6.972512 2.082991 3.260820 4.001053 1.092422 4.020177 3.398126 3.215808 4.658126 3.429602 4.957149 4.714902 5.941225 4.732581 6.182636 5.741514 2.767853 6.563180 5.709994 4.142553 1.762308 0.000000 2.490641 6.721238 7.986061 3.335574 4.375028 3.938843 3.316732 3.253026 4.054931 1.093746 3.144817 5.127943 4.614259 4.590048 4.436412 6.361046 5.586164 5.930497 3.006701 5.475001 6.662180 4.600859 4.343509 3.507784 0.000000 2.480901 7.966539 6.863467 3.901681 5.156772 5.065860 3.262649 4.026094 3.337619 1.094152 4.456251 4.200962 5.196010 3.890607 5.825032 5.288721 6.415003 5.043174 3.849478 6.640123 5.608691 5.671053 4.223727 3.016301 1.772789 0.000000 2.478654 6.879285 6.766135 4.568586 5.562948 5.589753 4.041885 3.320235 3.295772 1.094193 3.664965 4.562618 4.384801 3.323581 4.881724 5.552083 5.448200 4.577247 4.598068 5.618045 5.520800 6.044377 4.897210 4.230635 1.769505 1.773373 0.000000 2.981304 4.492236 8.758638 3.133950 3.389556 3.313677 3.666985 2.166339 4.731006 3.022363 1.084702 5.818454 3.400281 5.276442 2.132155 7.098588 3.878218 6.654984 3.078246 3.358445 7.417585 3.438209 4.363758 4.434039 2.432321 3.997215 3.386723 0.000000 3.047830 8.055342 4.490269 4.222939 4.894296 6.409451 2.798536 4.350171 2.167772 4.448386 5.581053 1.084192 4.550238 3.402136 6.698391 2.130665 5.859657 3.878956 5.306312 6.777729 3.357175 6.127336 2.375421 2.807786 5.230904 4.364739 5.022289 5.861610 0.000000 3.015868 4.495965 5.543343 4.785656 4.806230 6.444249 4.087826 2.162192 2.854122 4.602041 3.399120 3.533749 1.084720 3.106066 3.879049 4.280626 2.136107 3.929379 5.816616 3.360710 4.415690 5.842616 3.864232 4.980522 5.126808 5.358128 4.667368 4.309879 3.957937 0.000000 2.957706 6.627317 4.491408 5.758849 6.467842 7.349629 4.771000 3.406199 2.166962 3.317211 4.451966 3.400548 3.551082 1.085319 5.380350 3.877359 4.653696 2.131689 6.363251 5.428736 3.358475 7.339418 5.107990 5.156714 4.234776 3.809425 2.770486 4.847689 4.314999 3.247047 0.000000 5.030459 2.594131 10.180545 5.011925 4.610861 4.745753 5.689744 3.432142 6.496105 5.372149 2.170237 7.561854 3.877406 6.829174 1.083182 8.725963 3.405792 8.090155 5.070266 2.144581 8.922537 4.420826 6.076696 6.624546 4.845988 6.410162 5.479498 2.477719 7.654559 4.961864 6.292597 0.000000 5.066302 9.563865 2.594078 6.686799 7.290504 8.872049 5.255004 6.190357 3.431024 6.277837 7.554995 2.171045 6.006399 3.875137 8.559797 1.083122 7.215830 3.405250 7.752845 8.375462 2.143164 8.555324 4.795201 5.185131 7.237317 6.106979 6.542125 7.972655 2.473514 5.095390 4.960096 9.593105 0.000000 5.054108 2.594086 7.614953 6.177063 5.729294 7.274145 5.971483 3.431252 5.299779 6.392902 3.876697 5.999307 2.171468 5.346783 3.405828 6.657497 1.083232 6.067456 7.067856 2.143767 6.659666 6.460959 5.734228 7.003705 6.615310 7.334509 6.349033 4.961044 6.329615 2.483203 5.171538 4.283960 7.396897 0.000000 5.015857 8.406061 2.594280 7.744288 8.422387 9.571341 6.516979 5.574439 3.432990 5.543706 6.772162 3.878003 5.296354 2.169741 7.582299 3.405144 6.283889 1.083154 8.509012 7.335880 2.145068 9.457428 6.581836 6.745126 6.562524 5.730182 5.041651 7.267966 4.961686 4.569716 2.476656 8.555801 4.283756 6.441105 0.000000 3.619612 7.689778 9.249433 2.128300 3.232293 2.156672 2.850732 4.469479 5.271816 3.199969 4.250575 5.835949 5.788084 6.296883 5.418980 7.189060 6.706569 7.570634 1.078274 6.513666 7.919782 3.155673 3.821723 2.747876 2.577783 3.222583 4.213565 3.450656 5.435735 6.286786 6.283692 5.676819 7.801123 7.727919 8.413131 0.000000 5.474014 5.927272 11.000111 3.136813 2.101662 2.151895 4.491689 4.930891 7.102722 6.152728 4.293547 7.534665 5.650659 8.169059 4.494983 8.871106 5.819082 9.419007 3.141661 5.269613 9.693548 1.078801 4.640673 5.171585 5.547047 6.710636 6.967307 4.072263 6.995162 6.386448 8.164727 4.466447 9.377527 6.634616 10.275406 4.170110 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551516 0.1678636 0.1286187 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.01D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.71D-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= 595 595 595 595 595 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52310072079 -1272.52310072089 -0.000000000095 -1272.52310072081 0.000000000081 -1272.52310072 3 1.268061413120e+03 -6.691530973797e+03 2.297813522359e+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. PT1596.700S Wed Jul 28 16:24:49 2021 GINC-BELVIS17 PAULAPLA 28-Jul-2021 0 Wavefunction flusilazole CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5231007 RMSD=6.670e-10 Dipole=-1.616541,-0.3282928,1.2716149 Quadrupole=1.3618618,-9.2090721,7.8472103,-9.4752832,5.7855435,6.5655683 PG=C01 [X(C16H15F2N3Si1)] 0 -0.6465331187 0.4323712054 0.6770038592 0 4.9864851932 -0.4926493289 -1.2590598309 0 -3.6311224047 -4.7911394563 1.0400560735 0 -0.6219388537 2.7184146492 -0.9551287017 0 0.1835704663 2.7173248025 -2.0514173446 0 0.5388407451 4.5777486982 -0.8178556107 0 -1.4731389845 1.5733833455 -0.6237961192 0 1.1213217607 0.1032254665 0.1127860747 0 -1.6100902017 -1.1824147994 0.765672488 0 -0.6303158559 1.3128307967 2.3325113638 0 2.1137697245 1.0817731672 0.2964218479 0 -2.7108938361 -1.458799613 -0.0609452556 0 1.4785971016 -1.0830289692 -0.5475115475 0 -1.2159090883 -2.1666404085 1.6896553916 0 3.4164169556 0.8931511304 -0.1620733587 0 -3.3998865785 -2.6697690781 0.0242139996 0 2.7765787227 -1.2954644987 -1.0128646747 0 -1.8870332759 -3.383467527 1.7908980517 0 -0.3885923921 3.8240947341 -0.2315183993 0 3.7121106428 -0.2962382482 -0.8070556704 0 -2.9660805 -3.6017487898 0.9500508244 0 0.8553483838 3.8507286772 -1.9217784827 0 -1.665561321 1.039369072 -1.5543532906 0 -2.4286513124 1.9536387452 -0.2553019878 0 -0.0312498169 2.2269719786 2.2907342594 0 -1.646786469 1.5828893297 2.6342143514 0 -0.2040246727 0.6653140241 3.1046875013 0 1.8778625844 2.0137556046 0.7987505334 0 -3.0515989236 -0.7315817991 -0.7893319664 0 0.7404080651 -1.8623346533 -0.703640473 0 -0.3684604093 -1.9940035807 2.345357326 0 4.1847268613 1.6445654125 -0.0265785383 0 -4.2497930518 -2.8881289229 -0.6107121764 0 3.0594474225 -2.2094059635 -1.5208883304 0 -1.5857073615 -4.1453796177 2.4993575302 0 -0.9112990278 4.0422754186 0.6860057263 0 1.5889913285 4.1610390826 -2.6493000384 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF33/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 CONF33 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 1853.1592334278 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 -0.0370340122 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.027844 0.000000 6.026993 9.900814 0.000000 2.808996 6.469755 8.332428 0.000000 3.654363 5.830931 8.971406 1.360403 0.000000 4.563318 6.759078 10.421924 2.196219 2.260325 0.000000 1.917620 6.811666 6.923326 1.464725 2.468074 3.621040 0.000000 1.884672 4.144456 6.884792 3.319430 3.520890 4.607248 3.071668 0.000000 1.882508 6.934704 4.145208 4.376536 5.134314 6.348618 3.089304 3.088647 0.000000 1.875147 6.907069 6.923419 3.575516 4.674810 4.685235 3.085124 3.075477 3.105027 0.000000 2.861090 3.626406 8.249114 3.424774 3.451528 3.992976 3.735558 1.405785 4.383364 3.424771 0.000000 2.895286 7.849750 3.628156 4.755251 5.457098 6.897362 3.323097 4.141978 1.404085 4.211814 5.464394 0.000000 2.883063 3.627689 6.509968 4.362267 4.287367 5.744618 3.971787 1.403865 3.357725 4.299092 2.408742 4.234358 0.000000 2.846843 7.068724 3.625359 5.586721 6.309301 7.406318 4.405224 3.619593 1.406351 3.586489 4.855930 2.408448 3.665991 0.000000 4.174198 2.364093 9.133679 4.502093 4.165156 4.720885 4.958191 2.442743 5.516744 4.772330 1.393803 6.563980 2.794458 5.852322 0.000000 4.198853 8.758874 2.363391 6.140735 6.794865 8.291512 4.704957 5.304589 2.442408 5.372137 6.674472 1.395855 5.161804 2.792238 7.693575 0.000000 4.190318 2.364067 7.582405 5.259704 4.889250 6.288095 5.142155 2.441987 4.734854 5.440742 2.793708 5.571821 1.395148 4.899237 2.433778 6.411940 0.000000 4.164160 8.056322 2.363715 6.809853 7.501364 8.721893 5.529234 4.901356 2.443853 4.891615 6.178856 2.795070 4.699749 1.393315 7.087323 2.432954 5.828389 0.000000 3.520758 6.970049 9.292640 1.341861 2.205525 1.331134 2.528997 4.030292 5.248960 3.597100 3.749782 5.773314 5.259858 6.345413 4.803473 7.162650 6.069489 7.634425 0.000000 4.661661 1.366351 8.805625 5.281481 4.804227 5.815970 5.515060 2.778105 5.620018 5.594877 2.381443 6.569872 2.382223 5.832439 1.384949 7.543551 1.384208 6.901504 5.841588 0.000000 4.661435 8.819862 1.365662 7.004939 7.672014 9.072714 5.611405 5.579848 2.779547 5.614275 6.940280 2.383163 5.323702 2.381103 7.885253 1.383455 6.492312 1.385285 7.948755 7.655851 0.000000 4.549119 6.030789 10.177562 2.097361 1.323894 1.359184 3.506125 4.272467 6.215570 5.171760 3.764459 6.661222 5.159362 7.317192 4.289860 8.025634 5.567814 8.581271 2.098828 5.157619 8.853821 0.000000 2.527018 6.832569 6.677516 2.065772 2.545957 4.233432 1.090016 3.379709 3.212775 4.031654 4.208386 3.092545 3.924798 4.583042 5.271274 4.388333 5.047501 5.549886 3.336951 5.591212 5.431700 3.793907 0.000000 2.521784 7.872490 6.972512 2.082991 3.260820 4.001053 1.092422 4.020177 3.398126 3.215808 4.658126 3.429602 4.957149 4.714902 5.941225 4.732581 6.182636 5.741514 2.767853 6.563180 5.709994 4.142553 1.762308 0.000000 2.490641 6.721238 7.986061 3.335574 4.375028 3.938843 3.316732 3.253026 4.054931 1.093746 3.144817 5.127943 4.614259 4.590048 4.436412 6.361046 5.586164 5.930497 3.006701 5.475001 6.662180 4.600859 4.343509 3.507784 0.000000 2.480901 7.966539 6.863467 3.901681 5.156772 5.065860 3.262649 4.026094 3.337619 1.094152 4.456251 4.200962 5.196010 3.890607 5.825032 5.288721 6.415003 5.043174 3.849478 6.640123 5.608691 5.671053 4.223727 3.016301 1.772789 0.000000 2.478654 6.879285 6.766135 4.568586 5.562948 5.589753 4.041885 3.320235 3.295772 1.094193 3.664965 4.562618 4.384801 3.323581 4.881724 5.552083 5.448200 4.577247 4.598068 5.618045 5.520800 6.044377 4.897210 4.230635 1.769505 1.773373 0.000000 2.981304 4.492236 8.758638 3.133950 3.389556 3.313677 3.666985 2.166339 4.731006 3.022363 1.084702 5.818454 3.400281 5.276442 2.132155 7.098588 3.878218 6.654984 3.078246 3.358445 7.417585 3.438209 4.363758 4.434039 2.432321 3.997215 3.386723 0.000000 3.047830 8.055342 4.490269 4.222939 4.894296 6.409451 2.798536 4.350171 2.167772 4.448386 5.581053 1.084192 4.550238 3.402136 6.698391 2.130665 5.859657 3.878956 5.306312 6.777729 3.357175 6.127336 2.375421 2.807786 5.230904 4.364739 5.022289 5.861610 0.000000 3.015868 4.495965 5.543343 4.785656 4.806230 6.444249 4.087826 2.162192 2.854122 4.602041 3.399120 3.533749 1.084720 3.106066 3.879049 4.280626 2.136107 3.929379 5.816616 3.360710 4.415690 5.842616 3.864232 4.980522 5.126808 5.358128 4.667368 4.309879 3.957937 0.000000 2.957706 6.627317 4.491408 5.758849 6.467842 7.349629 4.771000 3.406199 2.166962 3.317211 4.451966 3.400548 3.551082 1.085319 5.380350 3.877359 4.653696 2.131689 6.363251 5.428736 3.358475 7.339418 5.107990 5.156714 4.234776 3.809425 2.770486 4.847689 4.314999 3.247047 0.000000 5.030459 2.594131 10.180545 5.011925 4.610861 4.745753 5.689744 3.432142 6.496105 5.372149 2.170237 7.561854 3.877406 6.829174 1.083182 8.725963 3.405792 8.090155 5.070266 2.144581 8.922537 4.420826 6.076696 6.624546 4.845988 6.410162 5.479498 2.477719 7.654559 4.961864 6.292597 0.000000 5.066302 9.563865 2.594078 6.686799 7.290504 8.872049 5.255004 6.190357 3.431024 6.277837 7.554995 2.171045 6.006399 3.875137 8.559797 1.083122 7.215830 3.405250 7.752845 8.375462 2.143164 8.555324 4.795201 5.185131 7.237317 6.106979 6.542125 7.972655 2.473514 5.095390 4.960096 9.593105 0.000000 5.054108 2.594086 7.614953 6.177063 5.729294 7.274145 5.971483 3.431252 5.299779 6.392902 3.876697 5.999307 2.171468 5.346783 3.405828 6.657497 1.083232 6.067456 7.067856 2.143767 6.659666 6.460959 5.734228 7.003705 6.615310 7.334509 6.349033 4.961044 6.329615 2.483203 5.171538 4.283960 7.396897 0.000000 5.015857 8.406061 2.594280 7.744288 8.422387 9.571341 6.516979 5.574439 3.432990 5.543706 6.772162 3.878003 5.296354 2.169741 7.582299 3.405144 6.283889 1.083154 8.509012 7.335880 2.145068 9.457428 6.581836 6.745126 6.562524 5.730182 5.041651 7.267966 4.961686 4.569716 2.476656 8.555801 4.283756 6.441105 0.000000 3.619612 7.689778 9.249433 2.128300 3.232293 2.156672 2.850732 4.469479 5.271816 3.199969 4.250575 5.835949 5.788084 6.296883 5.418980 7.189060 6.706569 7.570634 1.078274 6.513666 7.919782 3.155673 3.821723 2.747876 2.577783 3.222583 4.213565 3.450656 5.435735 6.286786 6.283692 5.676819 7.801123 7.727919 8.413131 0.000000 5.474014 5.927272 11.000111 3.136813 2.101662 2.151895 4.491689 4.930891 7.102722 6.152728 4.293547 7.534665 5.650659 8.169059 4.494983 8.871106 5.819082 9.419007 3.141661 5.269613 9.693548 1.078801 4.640673 5.171585 5.547047 6.710636 6.967307 4.072263 6.995162 6.386448 8.164727 4.466447 9.377527 6.634616 10.275406 4.170110 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551516 0.1678636 0.1286187 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.01D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.71D-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= 595 595 595 595 595 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52310072079 -1272.52310072094 -0.000000000148 -1272.52310072090 0.000000000041 -1272.52310072 3 1.268061413120e+03 -6.691530973797e+03 2.297813522359e+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 5.1654 240.03 0.0063 0.000 78 83 0.10589 78 85 -0.14808 79 84 0.17905 79 85 -0.15276 80 84 0.20979 80 85 -0.10077 81 86 0.11676 82 83 0.49289 82 85 0.15378 82 86 0.21937 -1272.33327717 2 Singlet-A 5.2212 237.46 0.0036 0.000 78 83 -0.11859 78 84 0.26162 78 85 0.17347 79 85 -0.10845 80 83 0.18095 80 85 -0.15387 81 83 0.41735 81 85 0.15299 81 86 -0.18191 82 84 -0.12868 82 86 0.22458 3 Singlet-A 5.5029 225.31 0.0104 0.000 81 83 0.12002 81 85 -0.10629 82 83 0.39679 82 84 -0.22549 82 85 -0.37574 82 86 -0.27351 4 Singlet-A 5.5460 223.56 0.0745 0.000 80 83 -0.15344 81 83 0.17378 82 83 0.12627 82 84 0.61803 82 85 -0.12080 5 Singlet-A 5.6212 220.56 0.0191 0.000 79 85 0.10702 81 83 0.19121 81 84 0.22239 82 83 0.14398 82 85 0.49478 82 86 -0.33114 6 Singlet-A 5.6774 218.38 0.0024 0.000 79 84 -0.10193 80 83 0.10526 81 83 -0.13512 81 84 -0.37167 81 85 0.48959 81 86 -0.16434 82 86 -0.15726 7 Singlet-A 5.6953 217.70 0.0222 0.000 78 83 0.15846 80 83 -0.13284 81 83 0.38020 81 84 -0.32788 81 86 0.38157 82 83 -0.11863 8 Singlet-A 5.7839 214.36 0.0082 0.000 78 83 -0.10904 79 83 0.38370 79 84 -0.10141 79 85 0.11733 79 86 0.15616 80 83 -0.37880 80 86 -0.12142 82 86 0.30610 9 Singlet-A 5.8163 213.17 0.0702 0.000 78 83 -0.19116 78 84 -0.12368 79 83 0.16195 80 83 0.11792 81 84 0.28845 81 85 0.35098 81 86 0.37381 10 Singlet-A 5.9030 210.04 0.0246 0.000 78 83 0.25735 79 83 0.36241 79 84 0.16059 79 85 -0.18392 80 83 0.25690 80 84 -0.33512 80 85 0.15919 81 84 -0.12602 PT36695.100S Wed Jul 28 17:03:10 2021 GINC-BELVIS17 PAULAPLA 28-Jul-2021 0 Electronic spectrum flusilazole CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5231007 RMSD=6.629e-10 PG=C01 [X(C16H15F2N3Si1)] 0 -0.6465331187 0.4323712054 0.6770038592 0 4.9864851932 -0.4926493289 -1.2590598309 0 -3.6311224047 -4.7911394563 1.0400560735 0 -0.6219388537 2.7184146492 -0.9551287017 0 0.1835704663 2.7173248025 -2.0514173446 0 0.5388407451 4.5777486982 -0.8178556107 0 -1.4731389845 1.5733833455 -0.6237961192 0 1.1213217607 0.1032254665 0.1127860747 0 -1.6100902017 -1.1824147994 0.765672488 0 -0.6303158559 1.3128307967 2.3325113638 0 2.1137697245 1.0817731672 0.2964218479 0 -2.7108938361 -1.458799613 -0.0609452556 0 1.4785971016 -1.0830289692 -0.5475115475 0 -1.2159090883 -2.1666404085 1.6896553916 0 3.4164169556 0.8931511304 -0.1620733587 0 -3.3998865785 -2.6697690781 0.0242139996 0 2.7765787227 -1.2954644987 -1.0128646747 0 -1.8870332759 -3.383467527 1.7908980517 0 -0.3885923921 3.8240947341 -0.2315183993 0 3.7121106428 -0.2962382482 -0.8070556704 0 -2.9660805 -3.6017487898 0.9500508244 0 0.8553483838 3.8507286772 -1.9217784827 0 -1.665561321 1.039369072 -1.5543532906 0 -2.4286513124 1.9536387452 -0.2553019878 0 -0.0312498169 2.2269719786 2.2907342594 0 -1.646786469 1.5828893297 2.6342143514 0 -0.2040246727 0.6653140241 3.1046875013 0 1.8778625844 2.0137556046 0.7987505334 0 -3.0515989236 -0.7315817991 -0.7893319664 0 0.7404080651 -1.8623346533 -0.703640473 0 -0.3684604093 -1.9940035807 2.345357326 0 4.1847268613 1.6445654125 -0.0265785383 0 -4.2497930518 -2.8881289229 -0.6107121764 0 3.0594474225 -2.2094059635 -1.5208883304 0 -1.5857073615 -4.1453796177 2.4993575302 0 -0.9112990278 4.0422754186 0.6860057263 0 1.5889913285 4.1610390826 -2.6493000384 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF33/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 CONF33 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 1853.1592334278 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 -0.0370340122 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.027844 0.000000 6.026993 9.900814 0.000000 2.808996 6.469755 8.332428 0.000000 3.654363 5.830931 8.971406 1.360403 0.000000 4.563318 6.759078 10.421924 2.196219 2.260325 0.000000 1.917620 6.811666 6.923326 1.464725 2.468074 3.621040 0.000000 1.884672 4.144456 6.884792 3.319430 3.520890 4.607248 3.071668 0.000000 1.882508 6.934704 4.145208 4.376536 5.134314 6.348618 3.089304 3.088647 0.000000 1.875147 6.907069 6.923419 3.575516 4.674810 4.685235 3.085124 3.075477 3.105027 0.000000 2.861090 3.626406 8.249114 3.424774 3.451528 3.992976 3.735558 1.405785 4.383364 3.424771 0.000000 2.895286 7.849750 3.628156 4.755251 5.457098 6.897362 3.323097 4.141978 1.404085 4.211814 5.464394 0.000000 2.883063 3.627689 6.509968 4.362267 4.287367 5.744618 3.971787 1.403865 3.357725 4.299092 2.408742 4.234358 0.000000 2.846843 7.068724 3.625359 5.586721 6.309301 7.406318 4.405224 3.619593 1.406351 3.586489 4.855930 2.408448 3.665991 0.000000 4.174198 2.364093 9.133679 4.502093 4.165156 4.720885 4.958191 2.442743 5.516744 4.772330 1.393803 6.563980 2.794458 5.852322 0.000000 4.198853 8.758874 2.363391 6.140735 6.794865 8.291512 4.704957 5.304589 2.442408 5.372137 6.674472 1.395855 5.161804 2.792238 7.693575 0.000000 4.190318 2.364067 7.582405 5.259704 4.889250 6.288095 5.142155 2.441987 4.734854 5.440742 2.793708 5.571821 1.395148 4.899237 2.433778 6.411940 0.000000 4.164160 8.056322 2.363715 6.809853 7.501364 8.721893 5.529234 4.901356 2.443853 4.891615 6.178856 2.795070 4.699749 1.393315 7.087323 2.432954 5.828389 0.000000 3.520758 6.970049 9.292640 1.341861 2.205525 1.331134 2.528997 4.030292 5.248960 3.597100 3.749782 5.773314 5.259858 6.345413 4.803473 7.162650 6.069489 7.634425 0.000000 4.661661 1.366351 8.805625 5.281481 4.804227 5.815970 5.515060 2.778105 5.620018 5.594877 2.381443 6.569872 2.382223 5.832439 1.384949 7.543551 1.384208 6.901504 5.841588 0.000000 4.661435 8.819862 1.365662 7.004939 7.672014 9.072714 5.611405 5.579848 2.779547 5.614275 6.940280 2.383163 5.323702 2.381103 7.885253 1.383455 6.492312 1.385285 7.948755 7.655851 0.000000 4.549119 6.030789 10.177562 2.097361 1.323894 1.359184 3.506125 4.272467 6.215570 5.171760 3.764459 6.661222 5.159362 7.317192 4.289860 8.025634 5.567814 8.581271 2.098828 5.157619 8.853821 0.000000 2.527018 6.832569 6.677516 2.065772 2.545957 4.233432 1.090016 3.379709 3.212775 4.031654 4.208386 3.092545 3.924798 4.583042 5.271274 4.388333 5.047501 5.549886 3.336951 5.591212 5.431700 3.793907 0.000000 2.521784 7.872490 6.972512 2.082991 3.260820 4.001053 1.092422 4.020177 3.398126 3.215808 4.658126 3.429602 4.957149 4.714902 5.941225 4.732581 6.182636 5.741514 2.767853 6.563180 5.709994 4.142553 1.762308 0.000000 2.490641 6.721238 7.986061 3.335574 4.375028 3.938843 3.316732 3.253026 4.054931 1.093746 3.144817 5.127943 4.614259 4.590048 4.436412 6.361046 5.586164 5.930497 3.006701 5.475001 6.662180 4.600859 4.343509 3.507784 0.000000 2.480901 7.966539 6.863467 3.901681 5.156772 5.065860 3.262649 4.026094 3.337619 1.094152 4.456251 4.200962 5.196010 3.890607 5.825032 5.288721 6.415003 5.043174 3.849478 6.640123 5.608691 5.671053 4.223727 3.016301 1.772789 0.000000 2.478654 6.879285 6.766135 4.568586 5.562948 5.589753 4.041885 3.320235 3.295772 1.094193 3.664965 4.562618 4.384801 3.323581 4.881724 5.552083 5.448200 4.577247 4.598068 5.618045 5.520800 6.044377 4.897210 4.230635 1.769505 1.773373 0.000000 2.981304 4.492236 8.758638 3.133950 3.389556 3.313677 3.666985 2.166339 4.731006 3.022363 1.084702 5.818454 3.400281 5.276442 2.132155 7.098588 3.878218 6.654984 3.078246 3.358445 7.417585 3.438209 4.363758 4.434039 2.432321 3.997215 3.386723 0.000000 3.047830 8.055342 4.490269 4.222939 4.894296 6.409451 2.798536 4.350171 2.167772 4.448386 5.581053 1.084192 4.550238 3.402136 6.698391 2.130665 5.859657 3.878956 5.306312 6.777729 3.357175 6.127336 2.375421 2.807786 5.230904 4.364739 5.022289 5.861610 0.000000 3.015868 4.495965 5.543343 4.785656 4.806230 6.444249 4.087826 2.162192 2.854122 4.602041 3.399120 3.533749 1.084720 3.106066 3.879049 4.280626 2.136107 3.929379 5.816616 3.360710 4.415690 5.842616 3.864232 4.980522 5.126808 5.358128 4.667368 4.309879 3.957937 0.000000 2.957706 6.627317 4.491408 5.758849 6.467842 7.349629 4.771000 3.406199 2.166962 3.317211 4.451966 3.400548 3.551082 1.085319 5.380350 3.877359 4.653696 2.131689 6.363251 5.428736 3.358475 7.339418 5.107990 5.156714 4.234776 3.809425 2.770486 4.847689 4.314999 3.247047 0.000000 5.030459 2.594131 10.180545 5.011925 4.610861 4.745753 5.689744 3.432142 6.496105 5.372149 2.170237 7.561854 3.877406 6.829174 1.083182 8.725963 3.405792 8.090155 5.070266 2.144581 8.922537 4.420826 6.076696 6.624546 4.845988 6.410162 5.479498 2.477719 7.654559 4.961864 6.292597 0.000000 5.066302 9.563865 2.594078 6.686799 7.290504 8.872049 5.255004 6.190357 3.431024 6.277837 7.554995 2.171045 6.006399 3.875137 8.559797 1.083122 7.215830 3.405250 7.752845 8.375462 2.143164 8.555324 4.795201 5.185131 7.237317 6.106979 6.542125 7.972655 2.473514 5.095390 4.960096 9.593105 0.000000 5.054108 2.594086 7.614953 6.177063 5.729294 7.274145 5.971483 3.431252 5.299779 6.392902 3.876697 5.999307 2.171468 5.346783 3.405828 6.657497 1.083232 6.067456 7.067856 2.143767 6.659666 6.460959 5.734228 7.003705 6.615310 7.334509 6.349033 4.961044 6.329615 2.483203 5.171538 4.283960 7.396897 0.000000 5.015857 8.406061 2.594280 7.744288 8.422387 9.571341 6.516979 5.574439 3.432990 5.543706 6.772162 3.878003 5.296354 2.169741 7.582299 3.405144 6.283889 1.083154 8.509012 7.335880 2.145068 9.457428 6.581836 6.745126 6.562524 5.730182 5.041651 7.267966 4.961686 4.569716 2.476656 8.555801 4.283756 6.441105 0.000000 3.619612 7.689778 9.249433 2.128300 3.232293 2.156672 2.850732 4.469479 5.271816 3.199969 4.250575 5.835949 5.788084 6.296883 5.418980 7.189060 6.706569 7.570634 1.078274 6.513666 7.919782 3.155673 3.821723 2.747876 2.577783 3.222583 4.213565 3.450656 5.435735 6.286786 6.283692 5.676819 7.801123 7.727919 8.413131 0.000000 5.474014 5.927272 11.000111 3.136813 2.101662 2.151895 4.491689 4.930891 7.102722 6.152728 4.293547 7.534665 5.650659 8.169059 4.494983 8.871106 5.819082 9.419007 3.141661 5.269613 9.693548 1.078801 4.640673 5.171585 5.547047 6.710636 6.967307 4.072263 6.995162 6.386448 8.164727 4.466447 9.377527 6.634616 10.275406 4.170110 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551516 0.1678636 0.1286187 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= 1.07D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 9.01D-07 NBFU= 997 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1106 1106 1106 1106 1106 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52755714954 -1272.59483781818 -0.067280668639 -1272.59490594311 -0.000068124934 -1272.59517308931 -0.000267146194 -1272.59519704828 -0.000023958975 -1272.59520034762 -0.000003299340 -1272.59520074741 -0.000000399792 -1272.59520078886 -0.000000041444 -1272.59520079196 -0.000000003098 -1272.59520079242 -0.000000000460 -1272.59520079239 0.000000000029 -1272.59520079 11 1.267708631120e+03 -6.691702886158e+03 2.298266116649e+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. PT31204S Wed Jul 28 17:35:46 2021 GINC-BELVIS17 PAULAPLA 28-Jul-2021 0 Single Point flusilazole CONF33water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5952008 RMSD=5.380e-09 Dipole=-1.5813409,-0.3767203,1.255095 Quadrupole=1.6938893,-9.1066328,7.4127435,-9.1411763,5.4633048,6.4640338 PG=C01 [X(C16H15F2N3Si1)] 0 -0.6465331187 0.4323712054 0.6770038592 0 4.9864851932 -0.4926493289 -1.2590598309 0 -3.6311224047 -4.7911394563 1.0400560735 0 -0.6219388537 2.7184146492 -0.9551287017 0 0.1835704663 2.7173248025 -2.0514173446 0 0.5388407451 4.5777486982 -0.8178556107 0 -1.4731389845 1.5733833455 -0.6237961192 0 1.1213217607 0.1032254665 0.1127860747 0 -1.6100902017 -1.1824147994 0.765672488 0 -0.6303158559 1.3128307967 2.3325113638 0 2.1137697245 1.0817731672 0.2964218479 0 -2.7108938361 -1.458799613 -0.0609452556 0 1.4785971016 -1.0830289692 -0.5475115475 0 -1.2159090883 -2.1666404085 1.6896553916 0 3.4164169556 0.8931511304 -0.1620733587 0 -3.3998865785 -2.6697690781 0.0242139996 0 2.7765787227 -1.2954644987 -1.0128646747 0 -1.8870332759 -3.383467527 1.7908980517 0 -0.3885923921 3.8240947341 -0.2315183993 0 3.7121106428 -0.2962382482 -0.8070556704 0 -2.9660805 -3.6017487898 0.9500508244 0 0.8553483838 3.8507286772 -1.9217784827 0 -1.665561321 1.039369072 -1.5543532906 0 -2.4286513124 1.9536387452 -0.2553019878 0 -0.0312498169 2.2269719786 2.2907342594 0 -1.646786469 1.5828893297 2.6342143514 0 -0.2040246727 0.6653140241 3.1046875013 0 1.8778625844 2.0137556046 0.7987505334 0 -3.0515989236 -0.7315817991 -0.7893319664 0 0.7404080651 -1.8623346533 -0.703640473 0 -0.3684604093 -1.9940035807 2.345357326 0 4.1847268613 1.6445654125 -0.0265785383 0 -4.2497930518 -2.8881289229 -0.6107121764 0 3.0594474225 -2.2094059635 -1.5208883304 0 -1.5857073615 -4.1453796177 2.4993575302 0 -0.9112990278 4.0422754186 0.6860057263 0 1.5889913285 4.1610390826 -2.6493000384