Gaussian 16 GINC-BELVIS17 PAULAPLA Optimization flusilazole CONF34 octanol EM64L-G16RevC.01 31-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=n-Octanol) 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-2587909/Gau-16397.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587909/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF34/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF34 octanol 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 1.9125 1.8728 1.8747 1.8746 1.3424 1.3411 1.3314 1.4489 1.3339 1.3107 1.3145 1.3447 1.09 1.0914 1.3962 1.3962 1.398 1.3964 1.0918 1.0921 1.0918 1.3868 1.0838 1.3866 1.084 1.3873 1.0834 1.388 1.0835 1.3817 1.0824 1.3816 1.0823 1.3805 1.0824 1.3803 1.0823 1.0791 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 107.4688 108.6644 108.6756 110.763 110.1514 111.0137 121.1608 109.7983 128.8253 102.7685 102.4405 110.2492 111.9411 111.6303 107.3652 108.5314 106.9401 121.4602 120.58 117.8332 120.2836 121.935 117.7513 110.6631 111.028 113.068 107.426 107.2293 107.1644 121.6028 120.3369 118.0601 121.667 120.2992 118.0332 121.6906 120.5194 117.7898 121.6624 120.6863 117.6512 118.3475 121.1356 120.5167 118.3432 121.092 120.5647 118.2674 121.0848 120.6478 118.3484 121.0547 120.5969 110.1416 123.075 126.7771 118.834 118.9101 122.2556 118.8571 118.9153 122.2276 114.8475 121.7395 123.4125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -42.0999 77.3439 -162.8108 -162.0057 -42.5618 77.2834 77.0832 -163.473 -43.6278 -83.788 92.0332 34.774 -149.4047 157.9785 -26.2002 164.299 -17.7413 46.4644 -135.5759 -76.2407 101.7191 61.832 -178.9669 -58.4784 179.3204 -61.4785 59.01 -57.6216 61.5795 -177.932 -175.6652 -0.5512 91.6714 -30.5132 -145.7781 -82.4245 155.3909 40.126 0.6223 179.7598 175.2543 -5.6082 0.3187 -179.4415 -0.3916 -179.4892 0.0382 179.7939 175.9082 -4.2216 -0.0238 179.8464 -175.5594 4.3052 0.4101 -179.7254 178.094 -2.2023 0.0505 179.7541 -178.0074 1.9721 0.0018 179.9813 -0.4309 179.7325 179.6961 -0.1406 -0.0858 179.9103 -179.796 0.2001 -0.3238 179.7061 179.8081 -0.162 -0.0162 -179.9698 -179.9964 0.05 -179.6512 0.5276 0.1865 -179.6347 -179.9596 0.0709 0.0442 -179.9252 -179.9793 -0.1582 -0.0091 179.812 -179.9904 -0.021 -0.0366 179.9328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1868.7039569320 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.01D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.62D-07 NBFU= 581 Berny optimization. local minimum Step number 22 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00170 0.00402 0.00605 0.01030 0.01709 0.01765 0.01785 0.02138 0.02174 0.02183 0.02199 0.02212 0.02234 0.02247 0.02267 0.02292 0.02299 0.02300 0.02306 0.02321 0.02325 0.02346 0.02367 0.02635 0.02653 0.04373 0.04997 0.05340 0.05543 0.05719 0.05977 0.06061 0.06478 0.07477 0.09707 0.13130 0.14321 0.14895 0.15574 0.15804 0.15972 0.15993 0.16000 0.16001 0.16001 0.16014 0.16015 0.16051 0.16116 0.16225 0.16594 0.19037 0.20366 0.21055 0.21395 0.21689 0.21922 0.22049 0.22124 0.22994 0.23320 0.23742 0.24577 0.24882 0.24986 0.25008 0.25194 0.25936 0.32760 0.34562 0.34600 0.34650 0.34767 0.35045 0.35522 0.35547 0.35699 0.35708 0.35711 0.35717 0.35720 0.35882 0.36195 0.36253 0.40086 0.42290 0.42980 0.43133 0.43257 0.45441 0.46616 0.46677 0.47823 0.47864 0.48428 0.48755 0.48816 0.49772 0.54280 0.56086 0.56794 0.60159 0.62770 0.69262 -5.48017174e-09 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 3.62512 3.55686 3.56198 3.54485 2.57968 2.57847 2.56686 2.76428 2.53931 2.50198 2.51157 2.56777 2.06218 2.06491 2.65521 2.65272 2.65668 2.65416 2.06888 2.06817 2.06775 2.63299 2.05109 2.63329 2.05127 2.63591 2.04965 2.63672 2.04999 2.61776 2.04747 2.61764 2.04752 2.61524 2.04751 2.61505 2.04748 2.03884 2.03984 1.89942 1.87699 1.88694 1.91389 1.93070 1.95419 2.11960 1.91065 2.25064 1.79538 1.79487 1.95803 1.94231 1.92790 1.87698 1.87715 1.87815 2.10509 2.11770 2.05933 2.09128 2.13438 2.05733 1.92321 1.93643 1.94847 1.88375 1.88441 1.88543 2.12127 2.09807 2.06385 2.12249 2.09764 2.06303 2.12071 2.10106 2.06141 2.12111 2.10516 2.05691 2.05958 2.12752 2.09608 2.05985 2.12711 2.09622 2.05994 2.12687 2.09637 2.06083 2.12597 2.09638 1.92447 2.14373 2.21499 2.06846 2.06919 2.14553 2.06891 2.06952 2.14475 1.99938 2.12590 2.15789 -0.98423 1.11972 -3.07839 -3.05632 -0.95237 1.13271 1.11368 -3.06556 -0.98047 -1.36117 1.72966 0.68761 -2.50475 2.85139 -0.34097 2.86408 -0.29959 0.80131 -2.36236 -1.34867 1.77084 1.06821 -3.12973 -1.02563 -3.13677 -1.05153 1.05257 -0.99631 1.08893 -3.09015 -3.08145 -0.00631 1.51809 -0.62327 -2.64165 -1.54291 2.59892 0.58054 0.00649 -3.13703 3.07517 -0.06835 0.00426 -3.13235 -0.00360 3.14002 -0.00054 3.13596 3.08838 -0.05504 -0.00410 3.13566 -3.08891 0.05042 0.00320 -3.14065 3.11660 -0.03263 -0.00388 3.13007 -3.11799 0.02745 0.00193 -3.13581 0.00125 -3.14045 -3.13855 0.00293 0.00276 3.14065 -3.13134 0.00655 0.00049 3.14055 -3.13888 0.00117 0.00103 -3.13818 3.13887 -0.00034 3.14143 0.00272 -0.00005 -3.13876 3.13914 0.00040 0.00119 -3.13756 3.14090 -0.00358 0.00082 3.13953 -3.14100 -0.00226 -0.00175 3.13700 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00012 0.00016 0.00012 0.00011 0.00014 0.00011 0.00006 0.00010 0.00006 0.00004 -0.00000 0.00008 0.00015 0.00015 0.00013 0.00020 0.00020 0.00001 -0.00002 -0.00004 -0.00007 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00002 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00004 -0.00006 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-0.00003 -0.00003 -0.00000 0.00005 0.00005 0.00002 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 3.62514 3.55689 3.56197 3.54484 2.57965 2.57844 2.56683 2.76428 2.53932 2.50199 2.51158 2.56776 2.06218 2.06490 2.65521 2.65274 2.65668 2.65416 2.06887 2.06817 2.06776 2.63299 2.05110 2.63329 2.05127 2.63591 2.04965 2.63672 2.04999 2.61776 2.04748 2.61765 2.04752 2.61525 2.04751 2.61506 2.04748 2.03884 2.03984 1.89939 1.87701 1.88697 1.91383 1.93065 1.95427 2.11960 1.91067 2.25062 1.79538 1.79488 1.95802 1.94220 1.92801 1.87697 1.87717 1.87816 2.10510 2.11770 2.05931 2.09125 2.13441 2.05732 1.92329 1.93647 1.94833 1.88378 1.88441 1.88543 2.12128 2.09806 2.06385 2.12250 2.09764 2.06302 2.12071 2.10108 2.06139 2.12111 2.10515 2.05692 2.05959 2.12752 2.09608 2.05986 2.12711 2.09622 2.05996 2.12687 2.09636 2.06085 2.12596 2.09637 1.92444 2.14373 2.21501 2.06847 2.06920 2.14551 2.06892 2.06953 2.14474 1.99937 2.12590 2.15790 -0.98431 1.11954 -3.07855 -3.05632 -0.95247 1.13262 1.11354 -3.06579 -0.98069 -1.36104 1.72982 0.68772 -2.50460 2.85153 -0.34080 2.86384 -0.29986 0.80113 -2.36257 -1.34881 1.77068 1.06846 -3.12937 -1.02534 -3.13657 -1.05122 1.05281 -0.99617 1.08918 -3.08997 -3.08141 -0.00631 1.51814 -0.62306 -2.64145 -1.54282 2.59917 0.58077 0.00651 -3.13704 3.07515 -0.06840 0.00424 -3.13234 -0.00362 3.14003 -0.00052 3.13596 3.08842 -0.05500 -0.00410 3.13566 -3.08894 0.05039 0.00321 -3.14065 3.11655 -0.03266 -0.00390 3.13007 -3.11795 0.02751 0.00195 -3.13578 0.00125 -3.14046 -3.13855 0.00293 0.00277 3.14067 -3.13135 0.00655 0.00049 3.14054 -3.13889 0.00117 0.00103 -3.13819 3.13887 -0.00035 3.14142 0.00272 -0.00006 -3.13876 3.13914 0.00041 0.00117 -3.13756 3.14091 -0.00357 0.00083 3.13953 -3.14100 -0.00227 -0.00174 3.13699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000706 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.651556e-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 1.9183 1.8822 1.8849 1.8759 1.3651 1.3645 1.3583 1.4628 1.3437 1.324 1.3291 1.3588 1.0913 1.0927 1.4051 1.4038 1.4059 1.4045 1.0948 1.0944 1.0942 1.3933 1.0854 1.3935 1.0855 1.3949 1.0846 1.3953 1.0848 1.3853 1.0835 1.3852 1.0835 1.3839 1.0835 1.3838 1.0835 1.0789 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 108.829 107.5434 108.1134 109.6578 110.621 111.9671 121.4443 109.4724 128.9524 102.8678 102.8383 112.1871 111.286 110.4605 107.5431 107.5527 107.6102 120.6126 121.3353 117.9907 119.8213 122.291 117.8762 110.1916 110.9495 111.6389 107.9312 107.9689 108.0273 121.5396 120.2103 118.25 121.61 120.186 118.2027 121.5079 120.382 118.11 121.5305 120.617 117.8522 118.0055 121.8981 120.0963 118.0205 121.8746 120.1045 118.026 121.8606 120.1133 118.0771 121.8089 120.1139 110.2639 122.8267 126.9094 118.5143 118.5558 122.9297 118.5398 118.5747 122.8854 114.5563 121.805 123.6381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -56.3923 64.1551 -176.3785 -175.1141 -54.5667 64.8997 63.8091 -175.6435 -56.1771 -77.9892 99.102 39.3973 -143.5116 163.3727 -19.5362 164.0997 -17.1654 45.9118 -135.3533 -77.2733 101.4616 61.2041 -179.3203 -58.7641 -179.7239 -60.2483 60.3079 -57.0845 62.391 -177.0528 -176.5539 -0.3617 86.9799 -35.7107 -151.3552 -88.4022 148.9072 33.2627 0.3721 -179.7385 176.1941 -3.9164 0.244 -179.4702 -0.2062 179.91 -0.0311 179.6772 176.9514 -3.1534 -0.235 179.6602 -176.9814 2.889 0.1836 -179.9461 178.568 -1.8697 -0.2221 179.3401 -178.6477 1.573 0.1107 -179.6687 0.0717 -179.9347 -179.8255 0.1681 0.158 179.9459 -179.4126 0.3753 0.0284 179.9403 -179.8448 0.0672 0.0591 -179.8045 179.8443 -0.0193 179.9906 0.1558 -0.0031 -179.8379 179.8597 0.0229 0.068 -179.7689 179.9604 -0.2049 0.0468 179.8815 -179.9661 -0.1293 -0.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0369473746 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.987031 0.000000 5.991712 9.980327 0.000000 2.770417 6.261819 8.242228 0.000000 3.532059 5.532106 8.769996 1.331393 0.000000 4.528451 6.398083 10.329064 2.171388 2.237660 0.000000 1.912536 6.738461 6.872108 1.448889 2.422441 3.582808 0.000000 1.872765 4.117015 6.893174 3.208293 3.314485 4.454820 3.052116 0.000000 1.874685 6.921674 4.117720 4.321879 4.969655 6.295168 3.076859 3.083975 0.000000 1.874641 6.882149 6.856315 3.606711 4.644437 4.776525 3.077041 3.072532 3.090172 0.000000 2.861129 3.600801 6.677912 4.014026 3.748596 5.331347 3.789555 1.396225 3.424696 4.352773 0.000000 2.848151 6.847301 3.599583 5.492919 6.018280 7.333938 4.374828 3.483137 1.397973 3.753607 3.592127 0.000000 2.849071 3.600257 8.161093 3.549433 3.576909 4.082125 3.859609 1.396224 4.323480 3.342406 2.391500 4.633310 0.000000 2.869489 8.063384 3.600438 4.735329 5.426936 6.852374 3.316684 4.263262 1.396437 4.013008 4.476248 2.392147 5.538651 0.000000 4.162138 2.345184 7.761063 4.913802 4.352761 5.820161 4.977932 2.429415 4.781194 5.477182 1.386815 4.773258 2.775367 5.830841 0.000000 4.155158 7.901744 2.344371 6.711686 7.216879 8.640125 5.490457 4.810779 2.431536 4.994428 4.709165 1.386623 5.983142 2.776712 5.792349 0.000000 4.154568 2.345051 9.085720 4.533838 4.198740 4.682885 5.029848 2.430848 5.470365 4.706792 2.777441 5.611382 1.387268 6.691316 2.418803 6.883455 0.000000 4.171011 8.988464 2.343963 6.101597 6.727654 8.232116 4.682836 5.409815 2.431361 5.194970 5.422343 2.776534 6.717434 1.388025 6.701224 2.418316 7.799559 0.000000 3.534627 6.725865 9.261960 1.333947 2.180625 1.314504 2.510408 3.943890 5.256573 3.713881 4.964152 6.378172 3.855145 5.739408 5.741953 7.651977 4.799833 7.123589 0.000000 4.645088 1.342352 8.882410 5.105514 4.527140 5.508464 5.470141 2.774666 5.627196 5.591854 2.377376 5.641428 2.375729 6.784137 1.381678 6.774722 1.380462 7.763467 5.642830 0.000000 4.650669 8.890932 1.341136 6.940228 7.495434 9.006840 5.585941 5.604909 2.776585 5.575384 5.492510 2.377109 6.875809 2.377276 6.658802 1.381620 7.854226 1.380336 7.944726 7.732571 0.000000 4.451110 5.629766 9.994380 2.064422 1.310680 1.344653 3.457229 4.060141 6.077421 5.189621 4.618756 7.077348 3.869719 6.619956 4.977530 8.340592 4.276785 7.953332 2.073058 4.798158 8.698236 0.000000 2.530544 6.851932 6.582643 2.056693 2.530818 4.193103 1.089964 3.424584 3.171186 4.018163 3.766982 4.463347 4.426202 3.134475 4.928908 5.424626 5.452374 4.385369 3.307986 5.634886 5.363600 3.759834 0.000000 2.527436 7.782119 6.989426 2.072608 3.239188 3.953294 1.091436 3.995106 3.447696 3.173779 4.818271 4.810465 4.723835 3.400141 6.042406 5.822318 5.964469 4.711970 2.726566 6.504047 5.752105 4.104292 1.752855 0.000000 2.480084 7.940701 6.715045 4.013183 5.202590 5.268996 3.290763 4.020695 3.284656 1.091812 5.224522 4.063030 4.406152 3.880597 6.431930 5.130283 5.780667 4.985863 4.073399 6.636018 5.495025 5.784629 4.209961 3.023525 0.000000 2.485160 6.835213 6.762369 4.567423 5.483324 5.630513 4.037694 3.300970 3.322614 1.092050 4.507337 3.567556 3.459149 4.412906 5.536527 4.756532 4.716152 5.426761 4.676414 5.595119 5.541523 6.003605 4.895572 4.212521 1.760329 0.000000 2.511981 6.764950 7.928472 3.383211 4.407809 4.066865 3.299232 3.312047 4.053811 1.091751 4.693855 4.751172 3.171110 4.953202 5.662130 6.037251 4.467222 6.200001 3.123360 5.539818 6.634444 4.684030 4.344282 3.399428 1.757868 1.757325 0.000000 2.996505 4.465428 5.840587 4.325323 4.113575 5.940267 3.800162 2.157048 2.993165 4.701311 1.083849 3.155233 3.383250 3.839444 2.124169 4.079646 3.861062 4.636128 5.443923 3.351976 4.711389 5.175680 3.527656 4.774572 5.418916 4.895370 5.220552 0.000000 2.970207 6.161302 4.464283 5.646428 6.095582 7.272463 4.738772 3.125357 2.158364 3.663499 3.277586 1.084018 4.073949 3.383945 4.292215 2.123841 4.938913 3.860315 6.424412 5.003752 3.351711 7.033696 4.957375 5.285213 4.197870 3.244623 4.560437 3.114299 0.000000 2.979034 4.462389 8.583380 3.524592 3.831954 3.766356 3.928549 2.158593 4.635753 2.855823 3.383980 5.035230 1.083392 5.821093 3.858456 6.413128 2.121248 7.054690 3.477647 3.348181 7.277072 3.922464 4.709333 4.605946 3.903092 2.996413 2.399883 4.296309 4.496879 0.000000 3.014278 8.406111 4.460756 4.247135 5.009083 6.381546 2.808482 4.549018 2.160653 4.132858 4.860986 3.386186 5.764365 1.083525 6.217773 3.859858 6.954657 2.120515 5.239604 7.117092 3.348499 6.191124 2.547164 2.678195 3.878715 4.762642 4.937093 4.284251 4.299121 5.969472 0.000000 5.015793 2.590148 7.878674 5.735840 5.058071 6.693656 5.736425 3.412949 5.362321 6.447867 2.155706 5.248808 3.857685 6.292810 1.082373 6.078289 3.395270 7.010366 6.653663 2.144610 6.892026 5.728631 5.514910 6.807267 7.361253 6.492875 6.697758 2.456497 4.833230 4.940666 6.715573 0.000000 5.002402 8.108434 2.590651 7.623773 8.072676 9.473496 6.468242 5.416849 3.414641 5.713831 5.221164 2.155035 6.487418 3.858992 6.135546 1.082320 7.260101 3.395165 8.533152 7.081307 2.145017 9.159048 6.425051 6.843195 5.912133 5.302427 6.735770 4.648870 2.455203 6.946507 4.942029 6.337972 0.000000 5.002896 2.592642 10.078535 5.149028 4.819113 4.860300 5.813418 3.413681 6.422507 5.259750 3.859762 6.554024 2.155571 7.658618 3.396343 7.837777 1.082354 8.793384 5.162574 2.144871 8.843474 4.615816 6.324915 6.681667 6.330933 5.220498 4.838286 4.943310 5.825049 2.451407 7.890136 4.283108 8.175989 0.000000 5.025040 9.911725 2.591036 6.653350 7.285284 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5.271093 3.876453 6.282268 1.083477 6.088967 3.404835 6.990425 7.156110 2.144323 6.876467 6.335212 5.336707 6.753718 7.399193 6.565630 6.725700 2.479841 4.877336 4.960695 6.694772 0.000000 5.027160 8.010932 2.593756 7.728153 8.290477 9.670937 6.476996 5.402196 3.433185 5.774864 5.248301 2.170326 6.399058 3.876729 6.120381 1.083499 7.141699 3.404418 8.641348 6.989519 2.144374 9.418131 6.485970 6.714079 5.973361 5.379207 6.794808 4.762199 2.478900 6.836647 4.961012 6.367100 0.000000 5.045076 2.593315 9.993753 5.553945 5.025604 5.793564 5.982444 3.431347 6.403949 5.296770 3.875913 6.452579 2.171432 7.674617 3.405181 7.717207 1.083493 8.775455 5.973834 2.143319 8.758417 5.183570 6.322601 6.940436 6.381913 5.181480 4.918265 4.960986 5.677698 2.478096 7.955522 4.283198 8.024194 0.000000 5.061550 9.892178 2.593228 6.687677 7.521001 8.796533 5.233018 6.349625 3.432239 6.080026 6.311130 3.875274 7.669948 2.171275 7.569158 3.404682 8.746726 1.083479 7.574635 8.666561 2.143220 8.700141 4.986683 4.913182 5.745957 6.407458 7.038736 5.471093 4.960386 8.000194 2.473492 7.829067 4.283066 9.752595 0.000000 3.836999 8.283244 9.161034 2.131090 3.233452 2.157028 2.858433 4.903923 5.336006 3.443781 6.005313 6.534294 5.056741 5.620648 7.022419 7.720537 6.223377 6.957853 1.078907 7.080918 7.866123 3.158918 3.778653 2.643793 3.341426 4.477657 2.897002 6.283969 6.708551 4.550105 5.018197 7.930204 8.653953 6.651531 7.427627 0.000000 5.423485 6.198213 11.096919 3.137554 2.103465 2.153260 4.489449 4.994633 7.120488 5.925358 5.517058 8.094859 4.706568 7.690365 5.763799 9.388092 4.985946 9.038888 3.144481 5.494454 9.772812 1.079436 4.673822 5.181981 6.514426 6.707638 5.235335 6.076810 7.984877 4.695741 7.243282 6.459142 10.193163 5.195271 9.620591 4.173750 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3284883 0.1721060 0.1260133 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= 596 596 596 596 596 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 1852.6180580985 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 -0.0363019170 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1850.5944897027 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 -0.0362209781 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1846.6429487646 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 -0.0360129236 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1847.4377777882 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 -0.0360276888 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1847.7998597995 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 -0.0360102546 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1847.3255636127 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 -0.0359769190 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1846.6656499820 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 -0.0359327925 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1845.9630767429 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 -0.0358865339 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1838.1843691515 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 -0.0354064017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.8281101121 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 -0.0357541308 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.7410683970 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 -0.0357424870 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.6010388397 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 -0.0357269814 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1841.9584555591 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 -0.0356076046 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.1175283238 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 -0.0356744598 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.5568945284 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 -0.0357106935 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.3157752351 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 -0.0356945441 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.0948482846 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 -0.0356796061 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.1354200783 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 -0.0356819300 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.1583458337 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 -0.0356848620 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.1705790199 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 -0.0356853988 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.1716126926 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 -0.0356861512 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 7.83D-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= 593 592 592 592 593 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1271.99889307540 -1272.22697879954 -0.228085724136 -1272.49477748685 -0.267798687312 -1272.51650058555 -0.021723098700 -1272.52668317876 -0.010182593207 -1272.52710921936 -0.000426040601 -1272.52716801588 -0.000058796519 -1272.52717098693 -0.000002971047 -1272.52717122439 -0.000000237468 -1272.52717124242 -0.000000018027 -1272.52717124423 -0.000000001806 -1272.52717124454 -0.000000000313 -1272.52717124444 0.000000000096 -1272.52717124445 -0.000000000001 -1272.52717124436 0.000000000090 -1272.52717124 15 1.268636634247e+03 -6.723287436689e+03 2.313458051398e+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. 1.54441490e+00 -8.79782692e-01 8.01992140e-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 -0.000793464 -0.000353086 0.002695080 0.014180135 -0.001396098 -0.006272432 -0.008618537 -0.013583072 -0.000535048 -0.010589351 -0.003075050 0.007441028 0.003047315 -0.009318638 -0.016642990 0.008352750 0.012478639 0.003020509 -0.005947320 -0.004536409 0.000847248 -0.003713817 0.000219189 0.002061364 0.002220662 0.003526623 0.000162555 0.000220934 0.001030813 0.001601436 -0.003640582 -0.003575391 -0.002516239 0.004996679 -0.000449875 0.001716980 -0.000048478 0.003437529 0.004818967 -0.002803350 0.004434005 -0.001691077 0.000681353 -0.003040025 -0.004032461 0.002269340 -0.004364671 0.001654345 0.004071731 0.002584783 0.001899992 -0.004881236 0.000086754 -0.001662154 -0.008799369 0.002841934 0.014357983 -0.009522105 0.000796034 0.004022826 0.005715766 0.008991574 0.000326038 0.013239668 0.006926466 -0.011388940 0.000588132 -0.001050472 -0.000593786 -0.000286487 0.000376970 0.001189611 -0.002457164 -0.000181801 -0.000001783 0.000816139 -0.002012829 0.000371330 0.001057491 0.001592970 -0.001458280 -0.001119983 -0.000442124 -0.000206491 0.001176708 0.000139414 0.000267499 -0.000416558 0.000589013 0.000710023 -0.000342442 0.001130281 -0.000250491 0.001319617 -0.000143383 -0.000825366 -0.000729096 -0.001457481 -0.000013847 0.001506085 -0.000073003 -0.000587069 -0.001001549 -0.001303709 -0.000149899 -0.000139561 -0.000806589 0.000022143 0.000389943 -0.000019287 -0.000358603 0.016642990 0.004769434 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.53041143134 -1272.53041465654 -0.000003225209 -1272.53041460237 0.000000054175 -1272.53041472400 -0.000000121626 -1272.53041472536 -0.000000001368 -1272.53041472585 -0.000000000487 -1272.53041472592 -0.000000000068 -1272.53041472591 0.000000000013 -1272.53041473 8 1.268053891367e+03 -6.671674430363e+03 2.287955337105e+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) PT163921.700S Sat Jul 31 20:27:56 2021 1.50129752e+00 -8.35997021e-01 6.27095673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1272.5304147 7.718E-9 4.399E-6 4.3961766,-13.0191648,8.6229881,-9.8121442,5.6142713,4.2822156 C01 [X(C16H15F2N3Si1)] -1.4271392 -0.5146157 1.0219974 -0.000005838 0.000002443 0.000006456 -0.000002621 0.000002724 0.000007813 0.000006708 0.000003957 -0.000002668 0.000005818 0.000002102 -0.000007974 -0.000009028 -0.000001427 -0.000001899 -0.000006261 -0.000001639 -0.000007667 -0.000003798 0.000000618 0.000005449 -0.000002779 -0.000001435 -0.000001863 -0.000000968 0.000004615 -0.000003900 -0.000006671 -0.000006323 -0.000000920 0.000000477 0.000001350 0.000002111 0.000006566 -0.000001545 -0.000000293 0.000001090 0.000001437 0.000006698 -0.000000110 -0.000002536 -0.000003781 0.000001733 0.000000388 0.000002877 0.000003637 0.000000394 -0.000000122 -0.000000828 0.000003511 0.000005308 0.000001566 0.000000245 -0.000003525 -0.000007338 0.000000605 0.000013056 0.000014017 -0.000000031 -0.000003048 -0.000008068 -0.000015560 -0.000000322 0.000011804 0.000003140 0.000001123 0.000002774 -0.000006881 -0.000002750 -0.000000243 0.000003320 -0.000009116 -0.000002694 0.000000235 0.000000903 0.000000126 0.000002294 0.000000635 -0.000003161 0.000003619 -0.000004155 0.000002470 -0.000000931 0.000000053 0.000000319 0.000000064 0.000001692 -0.000000452 0.000003219 0.000002555 0.000000101 -0.000001372 -0.000003072 0.000003577 0.000000497 0.000002671 0.000001856 -0.000000751 0.000000691 -0.000000385 0.000003161 0.000004745 0.000001188 -0.000002900 -0.000003763 -0.000004719 -0.000000775 -0.000002875 0.000000136 0.000000167 -0.000001128 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 CONF34 octanol 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 CONF34 octanol 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/octanol/CONF34/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 1.9183 1.8822 1.8849 1.8759 1.3651 1.3645 1.3583 1.4628 1.3437 1.324 1.3291 1.3588 1.0913 1.0927 1.4051 1.4038 1.4059 1.4045 1.0948 1.0944 1.0942 1.3933 1.0854 1.3935 1.0855 1.3949 1.0846 1.3953 1.0848 1.3853 1.0835 1.3852 1.0835 1.3839 1.0835 1.3838 1.0835 1.0789 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 108.829 107.5434 108.1134 109.6578 110.621 111.9671 121.4443 109.4724 128.9524 102.8678 102.8383 112.1871 111.286 110.4605 107.5431 107.5527 107.6102 120.6126 121.3353 117.9907 119.8213 122.291 117.8762 110.1916 110.9495 111.6389 107.9312 107.9689 108.0273 121.5396 120.2103 118.25 121.61 120.186 118.2027 121.5079 120.382 118.11 121.5305 120.617 117.8522 118.0055 121.8981 120.0963 118.0205 121.8746 120.1045 118.026 121.8606 120.1133 118.0771 121.8089 120.1139 110.2639 122.8267 126.9094 118.5143 118.5558 122.9297 118.5398 118.5747 122.8854 114.5563 121.805 123.6381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -56.3923 64.1551 -176.3785 -175.1141 -54.5667 64.8997 63.8091 -175.6435 -56.1771 -77.9892 99.102 39.3973 -143.5116 163.3727 -19.5362 164.0997 -17.1654 45.9118 -135.3533 -77.2733 101.4616 61.2041 -179.3203 -58.7641 -179.7239 -60.2483 60.3079 -57.0845 62.391 -177.0528 -176.5539 -0.3617 86.9799 -35.7107 -151.3552 -88.4022 148.9072 33.2627 0.3721 -179.7385 176.1941 -3.9164 0.244 -179.4702 -0.2062 179.91 -0.0311 179.6772 176.9514 -3.1534 -0.235 179.6602 -176.9814 2.889 0.1836 -179.9461 178.568 -1.8697 -0.2221 179.3401 -178.6477 1.573 0.1107 -179.6687 0.0717 -179.9347 -179.8255 0.1681 0.158 179.9459 -179.4126 0.3753 0.0284 179.9403 -179.8448 0.0672 0.0591 -179.8045 179.8443 -0.0193 179.9906 0.1558 -0.0031 -179.8379 179.8597 0.0229 0.068 -179.7689 179.9604 -0.2049 0.0468 179.8815 -179.9661 -0.1293 -0.1001 179.7367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00134 0.00179 0.00234 0.00348 0.00919 0.00957 0.00988 0.01692 0.01702 0.01737 0.01741 0.02035 0.02056 0.02215 0.02223 0.02282 0.02500 0.02512 0.02645 0.02657 0.02886 0.02896 0.02986 0.03137 0.03317 0.03326 0.03409 0.03641 0.03859 0.03949 0.04050 0.04337 0.05717 0.06712 0.07314 0.07853 0.08934 0.10198 0.10396 0.10415 0.10766 0.10874 0.10899 0.10921 0.11265 0.11663 0.11720 0.11996 0.12150 0.12704 0.12869 0.14236 0.14521 0.15695 0.17157 0.17380 0.17436 0.17515 0.17528 0.17965 0.17985 0.19132 0.20104 0.21115 0.21675 0.21717 0.22362 0.23299 0.25555 0.28733 0.28810 0.31502 0.33221 0.33308 0.33648 0.33925 0.34211 0.34267 0.34350 0.35209 0.35262 0.35551 0.35617 0.35945 0.35974 0.36258 0.36274 0.36746 0.36888 0.37219 0.40300 0.40458 0.40578 0.41752 0.41815 0.44636 0.46258 0.46299 0.46357 0.46497 0.49471 0.50767 0.50817 0.55145 Angle between quadratic step and forces= 74.56 degrees. 1 2 0.00046485 0.00000014 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.62512 3.55686 3.56198 3.54485 2.57968 2.57847 2.56686 2.76428 2.53931 2.50198 2.51157 2.56777 2.06218 2.06491 2.65521 2.65272 2.65668 2.65416 2.06888 2.06817 2.06775 2.63299 2.05109 2.63329 2.05127 2.63591 2.04965 2.63672 2.04999 2.61776 2.04747 2.61764 2.04752 2.61524 2.04751 2.61505 2.04748 2.03884 2.03984 1.89942 1.87699 1.88694 1.91389 1.93070 1.95419 2.11960 1.91065 2.25064 1.79538 1.79487 1.95803 1.94231 1.92790 1.87698 1.87715 1.87815 2.10509 2.11770 2.05933 2.09128 2.13438 2.05733 1.92321 1.93643 1.94847 1.88375 1.88441 1.88543 2.12127 2.09807 2.06385 2.12249 2.09764 2.06303 2.12071 2.10106 2.06141 2.12111 2.10516 2.05691 2.05958 2.12752 2.09608 2.05985 2.12711 2.09622 2.05994 2.12687 2.09637 2.06083 2.12597 2.09638 1.92447 2.14373 2.21499 2.06846 2.06919 2.14553 2.06891 2.06952 2.14475 1.99938 2.12590 2.15789 -0.98423 1.11972 -3.07839 -3.05632 -0.95237 1.13271 1.11368 -3.06556 -0.98047 -1.36117 1.72966 0.68761 -2.50475 2.85139 -0.34097 2.86408 -0.29959 0.80131 -2.36236 -1.34867 1.77084 1.06821 -3.12973 -1.02563 -3.13677 -1.05153 1.05257 -0.99631 1.08893 -3.09015 -3.08145 -0.00631 1.51809 -0.62327 -2.64165 -1.54291 2.59892 0.58054 0.00649 -3.13703 3.07517 -0.06835 0.00426 -3.13235 -0.00360 3.14002 -0.00054 3.13596 3.08838 -0.05504 -0.00410 3.13566 -3.08891 0.05042 0.00320 -3.14065 3.11660 -0.03263 -0.00388 3.13007 -3.11799 0.02745 0.00193 -3.13581 0.00125 -3.14045 -3.13855 0.00293 0.00276 3.14065 -3.13134 0.00655 0.00049 3.14055 -3.13888 0.00117 0.00103 -3.13818 3.13887 -0.00034 3.14143 0.00272 -0.00005 -3.13876 3.13914 0.00040 0.00119 -3.13756 3.14090 -0.00358 0.00082 3.13953 -3.14100 -0.00226 -0.00175 3.13700 0.00000 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0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00002 -0.00003 -0.00018 -0.00016 0.00010 -0.00005 -0.00004 -0.00008 -0.00023 -0.00022 0.00065 0.00068 0.00057 0.00060 0.00061 0.00064 -0.00024 -0.00024 -0.00007 -0.00007 -0.00003 -0.00003 0.00083 0.00094 0.00085 0.00072 0.00084 0.00074 0.00068 0.00079 0.00070 0.00006 0.00002 0.00020 0.00044 0.00046 0.00025 0.00048 0.00050 0.00001 -0.00004 -0.00003 -0.00008 -0.00005 0.00001 -0.00004 0.00001 0.00006 0.00000 0.00003 0.00002 -0.00000 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 -0.00003 -0.00000 -0.00003 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00000 -0.00003 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-0.00007 -0.00003 -0.00003 0.00083 0.00094 0.00085 0.00072 0.00084 0.00074 0.00068 0.00079 0.00070 0.00006 0.00002 0.00020 0.00044 0.00046 0.00025 0.00048 0.00050 0.00001 -0.00004 -0.00003 -0.00008 -0.00005 0.00001 -0.00004 0.00001 0.00006 0.00000 0.00003 0.00002 -0.00000 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 -0.00003 -0.00000 -0.00003 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 3.62513 3.55690 3.56198 3.54482 2.57966 2.57844 2.56684 2.76430 2.53933 2.50200 2.51158 2.56777 2.06219 2.06490 2.65522 2.65273 2.65669 2.65416 2.06887 2.06817 2.06776 2.63299 2.05110 2.63329 2.05127 2.63592 2.04965 2.63672 2.05000 2.61777 2.04748 2.61766 2.04752 2.61525 2.04751 2.61506 2.04748 2.03884 2.03984 1.89930 1.87701 1.88705 1.91383 1.93066 1.95428 2.11961 1.91067 2.25062 1.79539 1.79489 1.95802 1.94213 1.92810 1.87697 1.87715 1.87815 2.10505 2.11775 2.05931 2.09124 2.13442 2.05733 1.92330 1.93647 1.94832 1.88377 1.88442 1.88542 2.12128 2.09807 2.06383 2.12249 2.09765 2.06302 2.12071 2.10108 2.06139 2.12111 2.10515 2.05692 2.05959 2.12751 2.09608 2.05986 2.12711 2.09621 2.05996 2.12686 2.09637 2.06085 2.12596 2.09638 1.92444 2.14373 2.21501 2.06847 2.06920 2.14550 2.06892 2.06953 2.14473 1.99937 2.12590 2.15791 -0.98426 1.11954 -3.07855 -3.05622 -0.95242 1.13268 1.11360 -3.06579 -0.98069 -1.36052 1.73034 0.68818 -2.50415 2.85200 -0.34033 2.86384 -0.29983 0.80124 -2.36243 -1.34870 1.77081 1.06904 -3.12879 -1.02478 -3.13605 -1.05070 1.05332 -0.99564 1.08972 -3.08946 -3.08139 -0.00629 1.51829 -0.62283 -2.64119 -1.54266 2.59940 0.58104 0.00651 -3.13707 3.07514 -0.06843 0.00421 -3.13234 -0.00364 3.14003 -0.00049 3.13596 3.08841 -0.05502 -0.00410 3.13565 -3.08893 0.05038 0.00321 -3.14067 3.11657 -0.03264 -0.00390 3.13007 -3.11797 0.02747 0.00195 -3.13580 0.00125 -3.14046 -3.13853 0.00294 0.00277 3.14067 -3.13135 0.00654 0.00049 3.14055 -3.13887 0.00119 0.00103 -3.13819 3.13888 -0.00034 3.14141 0.00272 -0.00006 -3.13876 3.13914 0.00041 0.00117 -3.13756 3.14092 -0.00357 0.00083 3.13953 -3.14100 -0.00227 -0.00174 3.13699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001975 0.000465 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.417363e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.1716126926 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 -0.0356861512 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.024825 0.000000 6.030011 9.906561 0.000000 2.817644 6.655752 8.321096 0.000000 3.559066 5.859755 9.028799 1.358323 0.000000 4.646111 7.326018 10.427349 2.192981 2.257130 0.000000 1.918330 6.837129 6.886167 1.462792 2.461271 3.619037 0.000000 1.882208 4.143976 6.893560 3.436923 3.467458 4.922789 3.090853 0.000000 1.884917 6.915367 4.145668 4.376138 5.118243 6.394413 3.068023 3.079383 0.000000 1.875852 6.933206 6.927523 3.494010 4.451518 4.644622 3.071865 3.090061 3.117219 0.000000 2.865383 3.625704 6.682837 4.239771 3.996759 5.849820 3.767396 1.405078 3.426402 4.385217 0.000000 2.857432 6.790326 3.625534 5.576610 6.185321 7.501287 4.373153 3.459996 1.405852 3.791481 3.605956 0.000000 2.874255 3.626669 8.122013 3.868737 3.720635 4.744865 3.983055 1.403759 4.306884 3.356181 2.407525 4.559083 0.000000 2.890359 8.065259 3.626966 4.760178 5.604932 6.868464 3.306328 4.269491 1.404519 4.048728 4.462678 2.407393 5.552421 0.000000 4.175974 2.363878 7.732174 5.208310 4.658259 6.510778 4.990279 2.442067 4.776147 5.517199 1.393316 4.760000 2.793218 5.815143 0.000000 4.172491 7.820254 2.363593 6.797081 7.423957 8.794254 5.492084 4.790353 2.443722 5.043826 4.718078 1.393476 5.906984 2.793462 5.767095 0.000000 4.183195 2.363240 9.018044 4.909281 4.422447 5.529624 5.158131 2.441885 5.449845 4.732829 2.792656 5.525033 1.394863 6.697552 2.432794 6.784419 0.000000 4.196330 8.960367 2.362836 6.139004 6.943482 8.256816 4.679143 5.410513 2.443192 5.243703 5.407467 2.792025 6.711938 1.395292 6.672822 2.432139 7.779116 0.000000 3.651944 7.461411 9.257789 1.343747 2.206262 1.329067 2.533159 4.370376 5.295348 3.654530 5.370598 6.478115 4.484057 5.676902 6.276749 7.721200 5.530491 7.056835 0.000000 4.659907 1.365106 8.813156 5.459447 4.816117 6.338896 5.540971 2.778869 5.603489 5.620065 2.381774 5.573955 2.382218 6.769968 1.385257 6.691443 1.383926 7.725958 6.311325 0.000000 4.665612 8.819978 1.364469 6.997157 7.714832 9.088780 5.578148 5.586507 2.781199 5.621006 5.480428 2.382048 6.824052 2.383136 6.620318 1.385197 7.780945 1.383823 7.932908 7.658543 0.000000 4.528317 6.338941 10.237669 2.097383 1.323993 1.358806 3.503947 4.393597 6.234948 4.993108 5.067023 7.282350 4.267354 6.760986 5.562806 8.570747 4.838906 8.128780 2.101270 5.432589 8.905942 0.000000 2.527991 6.764741 6.708606 2.071935 2.592109 4.222379 1.091258 3.341569 3.233375 4.027955 3.600434 4.505198 4.406231 3.260357 4.772209 5.494145 5.413649 4.519036 3.314815 5.529390 5.462681 3.816807 0.000000 2.517831 7.907230 6.817912 2.073129 3.286654 3.956458 1.092704 4.039467 3.308360 3.241816 4.759669 4.692553 4.907086 3.200409 6.032900 5.678464 6.152553 4.511880 2.703906 6.596284 5.566968 4.141999 1.762486 0.000000 2.476918 7.991928 6.788122 3.828296 4.988999 4.977160 3.270866 4.035582 3.303658 1.094804 5.245166 4.098528 4.429706 3.909072 6.462826 5.180102 5.814580 5.032034 3.837678 6.663396 5.541262 5.509417 4.255374 3.063584 0.000000 2.486900 6.860865 6.847366 4.492308 5.320054 5.557532 4.036800 3.308493 3.358379 1.094430 4.560072 3.616923 3.413198 4.458358 5.586192 4.819157 4.687444 5.487070 4.671311 5.601385 5.600768 5.849926 4.905258 4.261766 1.770355 0.000000 2.495976 6.826833 7.993023 3.208336 4.074686 3.865637 3.271919 3.319559 4.067964 1.094205 4.703987 4.781458 3.207960 4.973848 5.689445 6.080723 4.518776 6.236514 3.061956 5.575679 6.671537 4.346913 4.294208 3.513784 1.770597 1.770950 0.000000 2.989304 4.493128 5.891041 4.468313 4.348048 6.327880 3.705775 2.164963 3.013655 4.732050 1.085392 3.237328 3.399108 3.816892 2.133308 4.159413 3.877882 4.628560 5.708285 3.359997 4.741454 5.558816 3.308155 4.599414 5.431411 4.971536 5.214842 0.000000 2.972176 6.089077 4.492551 5.743618 6.231806 7.496053 4.737341 3.091556 2.165480 3.696865 3.309084 1.085486 3.961995 3.399259 4.289069 2.133012 4.816058 3.877303 6.590480 4.921048 3.359941 7.243499 4.961261 5.203938 4.229972 3.290432 4.589912 3.234014 0.000000 3.007835 4.491792 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4.550105 5.018197 7.930204 8.653953 6.651531 7.427627 0.000000 5.423485 6.198213 11.096919 3.137554 2.103465 2.153260 4.489449 4.994633 7.120488 5.925358 5.517058 8.094859 4.706568 7.690365 5.763799 9.388092 4.985946 9.038888 3.144481 5.494454 9.772812 1.079436 4.673822 5.181981 6.514426 6.707638 5.235335 6.076810 7.984877 4.695741 7.243282 6.459142 10.193163 5.195271 9.620591 4.173750 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3284883 0.1721060 0.1260133 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= 7.83D-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= 593 592 592 592 593 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53041472600 -1272.53041473 1 1.268053891261e+03 -6.671674431110e+03 2.287955337959e+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= 9.8629, EpsInf= 2.0435) 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= 810000000 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= 2.73D+02 5.92D+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= 5.00D+01 9.62D-01. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 3.87D-01 6.02D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 2.05D-03 3.34D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 4.94D-06 1.33D-04. 105 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 9.11D-09 6.02D-06. 42 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.30D-11 2.26D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 1.81D-14 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 705 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.048 -10.436 306.863 -30.011 -10.749 254.274 388.603 -13.297 348.430 -40.424 -13.564 299.038 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89249.700S Sat Jul 31 22:01:04 2021 1.50129598e+00 -8.35997333e-01 6.27096710e-01 3.56048249e+02 -1.04360141e+01 3.06862763e+02 -3.00112447e+01 -1.07490350e+01 2.54273665e+02 -7.7670 -0.0017 -0.0011 -0.0008 4.9743 10.6001 23.1773 25.2530 32.8082 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 22.1929 24.5513 32.6479 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0.000003162 0.000004746 0.000001184 -0.000002901 -0.000003763 -0.000004718 -0.000000786 -0.000002884 0.000000126 0.000000150 -0.000001128 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 31-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=n-Octanol) 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/octanol/CONF34/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flusilazole CONF34 octanol 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 1843.1716126926 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 -0.0356861512 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.024825 0.000000 6.030011 9.906561 0.000000 2.817644 6.655752 8.321096 0.000000 3.559066 5.859755 9.028799 1.358323 0.000000 4.646111 7.326018 10.427349 2.192981 2.257130 0.000000 1.918330 6.837129 6.886167 1.462792 2.461271 3.619037 0.000000 1.882208 4.143976 6.893560 3.436923 3.467458 4.922789 3.090853 0.000000 1.884917 6.915367 4.145668 4.376138 5.118243 6.394413 3.068023 3.079383 0.000000 1.875852 6.933206 6.927523 3.494010 4.451518 4.644622 3.071865 3.090061 3.117219 0.000000 2.865383 3.625704 6.682837 4.239771 3.996759 5.849820 3.767396 1.405078 3.426402 4.385217 0.000000 2.857432 6.790326 3.625534 5.576610 6.185321 7.501287 4.373153 3.459996 1.405852 3.791481 3.605956 0.000000 2.874255 3.626669 8.122013 3.868737 3.720635 4.744865 3.983055 1.403759 4.306884 3.356181 2.407525 4.559083 0.000000 2.890359 8.065259 3.626966 4.760178 5.604932 6.868464 3.306328 4.269491 1.404519 4.048728 4.462678 2.407393 5.552421 0.000000 4.175974 2.363878 7.732174 5.208310 4.658259 6.510778 4.990279 2.442067 4.776147 5.517199 1.393316 4.760000 2.793218 5.815143 0.000000 4.172491 7.820254 2.363593 6.797081 7.423957 8.794254 5.492084 4.790353 2.443722 5.043826 4.718078 1.393476 5.906984 2.793462 5.767095 0.000000 4.183195 2.363240 9.018044 4.909281 4.422447 5.529624 5.158131 2.441885 5.449845 4.732829 2.792656 5.525033 1.394863 6.697552 2.432794 6.784419 0.000000 4.196330 8.960367 2.362836 6.139004 6.943482 8.256816 4.679143 5.410513 2.443192 5.243703 5.407467 2.792025 6.711938 1.395292 6.672822 2.432139 7.779116 0.000000 3.651944 7.461411 9.257789 1.343747 2.206262 1.329067 2.533159 4.370376 5.295348 3.654530 5.370598 6.478115 4.484057 5.676902 6.276749 7.721200 5.530491 7.056835 0.000000 4.659907 1.365106 8.813156 5.459447 4.816117 6.338896 5.540971 2.778869 5.603489 5.620065 2.381774 5.573955 2.382218 6.769968 1.385257 6.691443 1.383926 7.725958 6.311325 0.000000 4.665612 8.819978 1.364469 6.997157 7.714832 9.088780 5.578148 5.586507 2.781199 5.621006 5.480428 2.382048 6.824052 2.383136 6.620318 1.385197 7.780945 1.383823 7.932908 7.658543 0.000000 4.528317 6.338941 10.237669 2.097383 1.323993 1.358806 3.503947 4.393597 6.234948 4.993108 5.067023 7.282350 4.267354 6.760986 5.562806 8.570747 4.838906 8.128780 2.101270 5.432589 8.905942 0.000000 2.527991 6.764741 6.708606 2.071935 2.592109 4.222379 1.091258 3.341569 3.233375 4.027955 3.600434 4.505198 4.406231 3.260357 4.772209 5.494145 5.413649 4.519036 3.314815 5.529390 5.462681 3.816807 0.000000 2.517831 7.907230 6.817912 2.073129 3.286654 3.956458 1.092704 4.039467 3.308360 3.241816 4.759669 4.692553 4.907086 3.200409 6.032900 5.678464 6.152553 4.511880 2.703906 6.596284 5.566968 4.141999 1.762486 0.000000 2.476918 7.991928 6.788122 3.828296 4.988999 4.977160 3.270866 4.035582 3.303658 1.094804 5.245166 4.098528 4.429706 3.909072 6.462826 5.180102 5.814580 5.032034 3.837678 6.663396 5.541262 5.509417 4.255374 3.063584 0.000000 2.486900 6.860865 6.847366 4.492308 5.320054 5.557532 4.036800 3.308493 3.358379 1.094430 4.560072 3.616923 3.413198 4.458358 5.586192 4.819157 4.687444 5.487070 4.671311 5.601385 5.600768 5.849926 4.905258 4.261766 1.770355 0.000000 2.495976 6.826833 7.993023 3.208336 4.074686 3.865637 3.271919 3.319559 4.067964 1.094205 4.703987 4.781458 3.207960 4.973848 5.689445 6.080723 4.518776 6.236514 3.061956 5.575679 6.671537 4.346913 4.294208 3.513784 1.770597 1.770950 0.000000 2.989304 4.493128 5.891041 4.468313 4.348048 6.327880 3.705775 2.164963 3.013655 4.732050 1.085392 3.237328 3.399108 3.816892 2.133308 4.159413 3.877882 4.628560 5.708285 3.359997 4.741454 5.558816 3.308155 4.599414 5.431411 4.971536 5.214842 0.000000 2.972176 6.089077 4.492551 5.743618 6.231806 7.496053 4.737341 3.091556 2.165480 3.696865 3.309084 1.085486 3.961995 3.399259 4.289069 2.133012 4.816058 3.877303 6.590480 4.921048 3.359941 7.243499 4.961261 5.203938 4.229972 3.290432 4.589912 3.234014 0.000000 3.007835 4.491792 8.539640 3.817429 3.881941 4.365796 4.090570 2.164960 4.616209 2.856205 3.399706 4.945569 1.084626 5.843775 3.877634 6.322561 2.132537 7.055636 4.115202 3.358438 7.220981 4.184060 4.743220 4.870389 3.925680 2.894752 2.453815 4.310955 4.358935 0.000000 3.036708 8.434631 4.489329 4.237328 5.165695 6.325634 2.797420 4.565327 2.168282 4.161930 4.838696 3.401609 5.812368 1.084809 6.203664 3.877956 6.998661 2.130248 5.106471 7.126081 3.357497 6.283023 2.712785 2.455107 3.898847 4.799481 4.948577 4.224858 4.313976 6.037516 0.000000 5.035023 2.593523 7.871289 6.015126 5.388365 7.373889 5.727030 3.431865 5.374546 6.497382 2.170405 5.271093 3.876453 6.282268 1.083477 6.088967 3.404835 6.990425 7.156110 2.144323 6.876467 6.335212 5.336707 6.753718 7.399193 6.565630 6.725700 2.479841 4.877336 4.960695 6.694772 0.000000 5.027160 8.010932 2.593756 7.728153 8.290477 9.670937 6.476996 5.402196 3.433185 5.774864 5.248301 2.170326 6.399058 3.876729 6.120381 1.083499 7.141699 3.404418 8.641348 6.989519 2.144374 9.418131 6.485970 6.714079 5.973361 5.379207 6.794808 4.762199 2.478900 6.836647 4.961012 6.367100 0.000000 5.045076 2.593315 9.993753 5.553945 5.025604 5.793564 5.982444 3.431347 6.403949 5.296770 3.875913 6.452579 2.171432 7.674617 3.405181 7.717207 1.083493 8.775455 5.973834 2.143319 8.758417 5.183570 6.322601 6.940436 6.381913 5.181480 4.918265 4.960986 5.677698 2.478096 7.955522 4.283198 8.024194 0.000000 5.061550 9.892178 2.593228 6.687677 7.521001 8.796533 5.233018 6.349625 3.432239 6.080026 6.311130 3.875274 7.669948 2.171275 7.569158 3.404682 8.746726 1.083479 7.574635 8.666561 2.143220 8.700141 4.986683 4.913182 5.745957 6.407458 7.038736 5.471093 4.960386 8.000194 2.473492 7.829067 4.283066 9.752595 0.000000 3.836999 8.283244 9.161034 2.131090 3.233452 2.157028 2.858433 4.903923 5.336006 3.443781 6.005313 6.534294 5.056741 5.620648 7.022419 7.720537 6.223377 6.957853 1.078907 7.080918 7.866123 3.158918 3.778653 2.643793 3.341426 4.477657 2.897002 6.283969 6.708551 4.550105 5.018197 7.930204 8.653953 6.651531 7.427627 0.000000 5.423485 6.198213 11.096919 3.137554 2.103465 2.153260 4.489449 4.994633 7.120488 5.925358 5.517058 8.094859 4.706568 7.690365 5.763799 9.388092 4.985946 9.038888 3.144481 5.494454 9.772812 1.079436 4.673822 5.181981 6.514426 6.707638 5.235335 6.076810 7.984877 4.695741 7.243282 6.459142 10.193163 5.195271 9.620591 4.173750 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3284883 0.1721060 0.1260133 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= 7.83D-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= 593 592 592 592 593 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53041472590 -1272.53041472595 -0.000000000048 -1272.53041473 2 1.268053891525e+03 -6.671674427769e+03 2.287955334353e+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. PT1216.300S Sat Jul 31 22:02:27 2021 GINC-BELVIS17 PAULAPLA 31-Jul-2021 0 Wavefunction flusilazole CONF34 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5304147 RMSD=5.654e-09 Dipole=-1.4271388,-0.5146152,1.0219977 Quadrupole=4.3961739,-13.0191588,8.6229849,-9.8121429,5.6142711,4.2822167 PG=C01 [X(C16H15F2N3Si1)] 0 -0.5215321934 0.3454296764 0.7276432981 0 4.9534636524 -0.6814499084 -1.5676689215 0 -3.8139317131 -4.7062336054 0.6848492549 0 -0.5830143592 2.8647199967 -0.5327191966 0 0.3861416167 2.9884226777 -1.4763689527 0 0.3291327215 4.8248648079 -0.1653144198 0 -1.3717245601 1.6394150272 -0.4049493008 0 1.1981389267 -0.0156914818 0.0530831227 0 -1.5641064862 -1.2241623242 0.6793381713 0 -0.4152929216 1.064316572 2.4570173724 0 1.3687722399 -0.8626722178 -1.0549559974 0 -1.0221018137 -2.4378467293 1.1371818449 0 2.3389162505 0.5948916251 0.5974685185 0 -2.8918033324 -1.2292213328 0.2212224784 0 2.6261826352 -1.0937366591 -1.6089034583 0 -1.7690674641 -3.6141732095 1.1458310425 0 3.6080582819 0.3780445751 0.0609065374 0 -3.6582512447 -2.3951491764 0.2183251782 0 -0.5986151217 3.9638655483 0.2401272905 0 3.7165459664 -0.4622472467 -1.0333466362 0 -3.0738141605 -3.5599345685 0.6838070336 0 0.9008764273 4.1801330377 -1.215925677 0 -1.5296520654 1.2436304684 -1.4095668567 0 -2.3486184962 1.9168753449 -0.0015927045 0 -1.4190424097 1.2670281872 2.8443045571 0 0.0753213613 0.3656155754 3.1417744398 0 0.1474263797 2.0026458086 2.4700632027 0 0.5120230211 -1.3577324789 -1.5010197234 0 0.0037873361 -2.4790039941 1.4895137935 0 2.2519925651 1.2552411788 1.4535031133 0 -3.3527249365 -0.3187938837 -0.1468573615 0 2.7642976727 -1.744838347 -2.4638381147 0 -1.3554088309 -4.5520392212 1.4969194691 0 4.4922270372 0.847068085 0.4759011413 0 -4.6817864967 -2.4048572057 -0.1369328397 0 -1.2850660148 4.0907299804 1.062764282 0 1.7063445313 4.5928381664 -1.8042099238 Gaussian 16 31-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=n-Octanol) 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/octanol/CONF34/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF34 octanol 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 1843.1716126926 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 -0.0356861512 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.024825 0.000000 6.030011 9.906561 0.000000 2.817644 6.655752 8.321096 0.000000 3.559066 5.859755 9.028799 1.358323 0.000000 4.646111 7.326018 10.427349 2.192981 2.257130 0.000000 1.918330 6.837129 6.886167 1.462792 2.461271 3.619037 0.000000 1.882208 4.143976 6.893560 3.436923 3.467458 4.922789 3.090853 0.000000 1.884917 6.915367 4.145668 4.376138 5.118243 6.394413 3.068023 3.079383 0.000000 1.875852 6.933206 6.927523 3.494010 4.451518 4.644622 3.071865 3.090061 3.117219 0.000000 2.865383 3.625704 6.682837 4.239771 3.996759 5.849820 3.767396 1.405078 3.426402 4.385217 0.000000 2.857432 6.790326 3.625534 5.576610 6.185321 7.501287 4.373153 3.459996 1.405852 3.791481 3.605956 0.000000 2.874255 3.626669 8.122013 3.868737 3.720635 4.744865 3.983055 1.403759 4.306884 3.356181 2.407525 4.559083 0.000000 2.890359 8.065259 3.626966 4.760178 5.604932 6.868464 3.306328 4.269491 1.404519 4.048728 4.462678 2.407393 5.552421 0.000000 4.175974 2.363878 7.732174 5.208310 4.658259 6.510778 4.990279 2.442067 4.776147 5.517199 1.393316 4.760000 2.793218 5.815143 0.000000 4.172491 7.820254 2.363593 6.797081 7.423957 8.794254 5.492084 4.790353 2.443722 5.043826 4.718078 1.393476 5.906984 2.793462 5.767095 0.000000 4.183195 2.363240 9.018044 4.909281 4.422447 5.529624 5.158131 2.441885 5.449845 4.732829 2.792656 5.525033 1.394863 6.697552 2.432794 6.784419 0.000000 4.196330 8.960367 2.362836 6.139004 6.943482 8.256816 4.679143 5.410513 2.443192 5.243703 5.407467 2.792025 6.711938 1.395292 6.672822 2.432139 7.779116 0.000000 3.651944 7.461411 9.257789 1.343747 2.206262 1.329067 2.533159 4.370376 5.295348 3.654530 5.370598 6.478115 4.484057 5.676902 6.276749 7.721200 5.530491 7.056835 0.000000 4.659907 1.365106 8.813156 5.459447 4.816117 6.338896 5.540971 2.778869 5.603489 5.620065 2.381774 5.573955 2.382218 6.769968 1.385257 6.691443 1.383926 7.725958 6.311325 0.000000 4.665612 8.819978 1.364469 6.997157 7.714832 9.088780 5.578148 5.586507 2.781199 5.621006 5.480428 2.382048 6.824052 2.383136 6.620318 1.385197 7.780945 1.383823 7.932908 7.658543 0.000000 4.528317 6.338941 10.237669 2.097383 1.323993 1.358806 3.503947 4.393597 6.234948 4.993108 5.067023 7.282350 4.267354 6.760986 5.562806 8.570747 4.838906 8.128780 2.101270 5.432589 8.905942 0.000000 2.527991 6.764741 6.708606 2.071935 2.592109 4.222379 1.091258 3.341569 3.233375 4.027955 3.600434 4.505198 4.406231 3.260357 4.772209 5.494145 5.413649 4.519036 3.314815 5.529390 5.462681 3.816807 0.000000 2.517831 7.907230 6.817912 2.073129 3.286654 3.956458 1.092704 4.039467 3.308360 3.241816 4.759669 4.692553 4.907086 3.200409 6.032900 5.678464 6.152553 4.511880 2.703906 6.596284 5.566968 4.141999 1.762486 0.000000 2.476918 7.991928 6.788122 3.828296 4.988999 4.977160 3.270866 4.035582 3.303658 1.094804 5.245166 4.098528 4.429706 3.909072 6.462826 5.180102 5.814580 5.032034 3.837678 6.663396 5.541262 5.509417 4.255374 3.063584 0.000000 2.486900 6.860865 6.847366 4.492308 5.320054 5.557532 4.036800 3.308493 3.358379 1.094430 4.560072 3.616923 3.413198 4.458358 5.586192 4.819157 4.687444 5.487070 4.671311 5.601385 5.600768 5.849926 4.905258 4.261766 1.770355 0.000000 2.495976 6.826833 7.993023 3.208336 4.074686 3.865637 3.271919 3.319559 4.067964 1.094205 4.703987 4.781458 3.207960 4.973848 5.689445 6.080723 4.518776 6.236514 3.061956 5.575679 6.671537 4.346913 4.294208 3.513784 1.770597 1.770950 0.000000 2.989304 4.493128 5.891041 4.468313 4.348048 6.327880 3.705775 2.164963 3.013655 4.732050 1.085392 3.237328 3.399108 3.816892 2.133308 4.159413 3.877882 4.628560 5.708285 3.359997 4.741454 5.558816 3.308155 4.599414 5.431411 4.971536 5.214842 0.000000 2.972176 6.089077 4.492551 5.743618 6.231806 7.496053 4.737341 3.091556 2.165480 3.696865 3.309084 1.085486 3.961995 3.399259 4.289069 2.133012 4.816058 3.877303 6.590480 4.921048 3.359941 7.243499 4.961261 5.203938 4.229972 3.290432 4.589912 3.234014 0.000000 3.007835 4.491792 8.539640 3.817429 3.881941 4.365796 4.090570 2.164960 4.616209 2.856205 3.399706 4.945569 1.084626 5.843775 3.877634 6.322561 2.132537 7.055636 4.115202 3.358438 7.220981 4.184060 4.743220 4.870389 3.925680 2.894752 2.453815 4.310955 4.358935 0.000000 3.036708 8.434631 4.489329 4.237328 5.165695 6.325634 2.797420 4.565327 2.168282 4.161930 4.838696 3.401609 5.812368 1.084809 6.203664 3.877956 6.998661 2.130248 5.106471 7.126081 3.357497 6.283023 2.712785 2.455107 3.898847 4.799481 4.948577 4.224858 4.313976 6.037516 0.000000 5.035023 2.593523 7.871289 6.015126 5.388365 7.373889 5.727030 3.431865 5.374546 6.497382 2.170405 5.271093 3.876453 6.282268 1.083477 6.088967 3.404835 6.990425 7.156110 2.144323 6.876467 6.335212 5.336707 6.753718 7.399193 6.565630 6.725700 2.479841 4.877336 4.960695 6.694772 0.000000 5.027160 8.010932 2.593756 7.728153 8.290477 9.670937 6.476996 5.402196 3.433185 5.774864 5.248301 2.170326 6.399058 3.876729 6.120381 1.083499 7.141699 3.404418 8.641348 6.989519 2.144374 9.418131 6.485970 6.714079 5.973361 5.379207 6.794808 4.762199 2.478900 6.836647 4.961012 6.367100 0.000000 5.045076 2.593315 9.993753 5.553945 5.025604 5.793564 5.982444 3.431347 6.403949 5.296770 3.875913 6.452579 2.171432 7.674617 3.405181 7.717207 1.083493 8.775455 5.973834 2.143319 8.758417 5.183570 6.322601 6.940436 6.381913 5.181480 4.918265 4.960986 5.677698 2.478096 7.955522 4.283198 8.024194 0.000000 5.061550 9.892178 2.593228 6.687677 7.521001 8.796533 5.233018 6.349625 3.432239 6.080026 6.311130 3.875274 7.669948 2.171275 7.569158 3.404682 8.746726 1.083479 7.574635 8.666561 2.143220 8.700141 4.986683 4.913182 5.745957 6.407458 7.038736 5.471093 4.960386 8.000194 2.473492 7.829067 4.283066 9.752595 0.000000 3.836999 8.283244 9.161034 2.131090 3.233452 2.157028 2.858433 4.903923 5.336006 3.443781 6.005313 6.534294 5.056741 5.620648 7.022419 7.720537 6.223377 6.957853 1.078907 7.080918 7.866123 3.158918 3.778653 2.643793 3.341426 4.477657 2.897002 6.283969 6.708551 4.550105 5.018197 7.930204 8.653953 6.651531 7.427627 0.000000 5.423485 6.198213 11.096919 3.137554 2.103465 2.153260 4.489449 4.994633 7.120488 5.925358 5.517058 8.094859 4.706568 7.690365 5.763799 9.388092 4.985946 9.038888 3.144481 5.494454 9.772812 1.079436 4.673822 5.181981 6.514426 6.707638 5.235335 6.076810 7.984877 4.695741 7.243282 6.459142 10.193163 5.195271 9.620591 4.173750 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3284883 0.1721060 0.1260133 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= 7.83D-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= 593 592 592 592 593 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53041472590 -1272.53041472595 -0.000000000050 -1272.53041473 2 1.268053891525e+03 -6.671674427769e+03 2.287955334353e+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 5.1325 241.57 0.0065 0.000 78 84 -0.18289 79 83 -0.11595 79 85 -0.12221 80 85 0.25032 81 86 0.14363 82 83 0.52168 82 85 -0.12450 82 86 0.19012 -1272.34179910 2 Singlet-A 5.2100 237.97 0.0021 0.000 78 83 -0.11532 78 84 0.25950 78 85 -0.14919 80 84 0.18523 80 85 0.12883 81 83 0.40052 82 84 -0.17022 82 86 0.31904 3 Singlet-A 5.4352 228.12 0.0303 0.000 81 86 0.10065 82 83 -0.32098 82 84 0.45052 82 85 -0.30648 82 86 0.21606 4 Singlet-A 5.4925 225.73 0.0893 0.000 79 83 0.10802 81 85 -0.10747 82 83 0.16070 82 84 0.45935 82 85 0.42997 5 Singlet-A 5.5606 222.97 0.0239 0.000 78 84 -0.10924 80 85 0.11669 81 83 -0.32016 81 84 -0.12061 81 86 0.11765 82 83 -0.22174 82 84 -0.15162 82 85 0.36332 82 86 0.34741 6 Singlet-A 5.7193 216.78 0.0431 0.000 79 85 0.11498 80 85 0.12243 80 86 -0.10940 81 83 0.26815 81 84 0.13628 81 85 0.47935 81 86 0.23763 82 85 0.13568 82 86 -0.16563 7 Singlet-A 5.7471 215.73 0.0140 0.000 78 83 -0.15343 79 83 0.15089 80 83 -0.12982 81 83 -0.22223 81 84 0.42271 81 85 0.27349 81 86 -0.23351 82 86 0.18053 8 Singlet-A 5.7879 214.21 0.0188 0.000 79 83 0.38615 79 85 0.10768 79 86 0.15240 80 83 0.38463 81 83 0.11480 81 84 -0.21294 81 85 0.15740 82 86 0.21874 9 Singlet-A 5.8533 211.82 0.0599 0.000 78 83 -0.23259 78 84 -0.10719 79 83 0.22709 80 83 0.10891 81 84 0.28625 81 85 -0.26872 81 86 0.41531 10 Singlet-A 5.9020 210.07 0.0368 0.000 78 83 -0.20474 79 83 -0.23767 79 84 0.17726 79 85 0.32521 79 86 -0.10968 80 83 0.38860 80 85 0.17578 81 86 -0.15067 82 87 -0.13587 PT41572.900S Sat Jul 31 22:45:55 2021 GINC-BELVIS17 PAULAPLA 31-Jul-2021 0 Electronic spectrum flusilazole CONF34 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5304147 RMSD=5.632e-09 PG=C01 [X(C16H15F2N3Si1)] 0 -0.5215321934 0.3454296764 0.7276432981 0 4.9534636524 -0.6814499084 -1.5676689215 0 -3.8139317131 -4.7062336054 0.6848492549 0 -0.5830143592 2.8647199967 -0.5327191966 0 0.3861416167 2.9884226777 -1.4763689527 0 0.3291327215 4.8248648079 -0.1653144198 0 -1.3717245601 1.6394150272 -0.4049493008 0 1.1981389267 -0.0156914818 0.0530831227 0 -1.5641064862 -1.2241623242 0.6793381713 0 -0.4152929216 1.064316572 2.4570173724 0 1.3687722399 -0.8626722178 -1.0549559974 0 -1.0221018137 -2.4378467293 1.1371818449 0 2.3389162505 0.5948916251 0.5974685185 0 -2.8918033324 -1.2292213328 0.2212224784 0 2.6261826352 -1.0937366591 -1.6089034583 0 -1.7690674641 -3.6141732095 1.1458310425 0 3.6080582819 0.3780445751 0.0609065374 0 -3.6582512447 -2.3951491764 0.2183251782 0 -0.5986151217 3.9638655483 0.2401272905 0 3.7165459664 -0.4622472467 -1.0333466362 0 -3.0738141605 -3.5599345685 0.6838070336 0 0.9008764273 4.1801330377 -1.215925677 0 -1.5296520654 1.2436304684 -1.4095668567 0 -2.3486184962 1.9168753449 -0.0015927045 0 -1.4190424097 1.2670281872 2.8443045571 0 0.0753213613 0.3656155754 3.1417744398 0 0.1474263797 2.0026458086 2.4700632027 0 0.5120230211 -1.3577324789 -1.5010197234 0 0.0037873361 -2.4790039941 1.4895137935 0 2.2519925651 1.2552411788 1.4535031133 0 -3.3527249365 -0.3187938837 -0.1468573615 0 2.7642976727 -1.744838347 -2.4638381147 0 -1.3554088309 -4.5520392212 1.4969194691 0 4.4922270372 0.847068085 0.4759011413 0 -4.6817864967 -2.4048572057 -0.1369328397 0 -1.2850660148 4.0907299804 1.062764282 0 1.7063445313 4.5928381664 -1.8042099238 Gaussian 16 31-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=n-Octanol) 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/octanol/CONF34/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flusilazole CONF34 octanol 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 1843.1716126926 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 -0.0356861512 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.024825 0.000000 6.030011 9.906561 0.000000 2.817644 6.655752 8.321096 0.000000 3.559066 5.859755 9.028799 1.358323 0.000000 4.646111 7.326018 10.427349 2.192981 2.257130 0.000000 1.918330 6.837129 6.886167 1.462792 2.461271 3.619037 0.000000 1.882208 4.143976 6.893560 3.436923 3.467458 4.922789 3.090853 0.000000 1.884917 6.915367 4.145668 4.376138 5.118243 6.394413 3.068023 3.079383 0.000000 1.875852 6.933206 6.927523 3.494010 4.451518 4.644622 3.071865 3.090061 3.117219 0.000000 2.865383 3.625704 6.682837 4.239771 3.996759 5.849820 3.767396 1.405078 3.426402 4.385217 0.000000 2.857432 6.790326 3.625534 5.576610 6.185321 7.501287 4.373153 3.459996 1.405852 3.791481 3.605956 0.000000 2.874255 3.626669 8.122013 3.868737 3.720635 4.744865 3.983055 1.403759 4.306884 3.356181 2.407525 4.559083 0.000000 2.890359 8.065259 3.626966 4.760178 5.604932 6.868464 3.306328 4.269491 1.404519 4.048728 4.462678 2.407393 5.552421 0.000000 4.175974 2.363878 7.732174 5.208310 4.658259 6.510778 4.990279 2.442067 4.776147 5.517199 1.393316 4.760000 2.793218 5.815143 0.000000 4.172491 7.820254 2.363593 6.797081 7.423957 8.794254 5.492084 4.790353 2.443722 5.043826 4.718078 1.393476 5.906984 2.793462 5.767095 0.000000 4.183195 2.363240 9.018044 4.909281 4.422447 5.529624 5.158131 2.441885 5.449845 4.732829 2.792656 5.525033 1.394863 6.697552 2.432794 6.784419 0.000000 4.196330 8.960367 2.362836 6.139004 6.943482 8.256816 4.679143 5.410513 2.443192 5.243703 5.407467 2.792025 6.711938 1.395292 6.672822 2.432139 7.779116 0.000000 3.651944 7.461411 9.257789 1.343747 2.206262 1.329067 2.533159 4.370376 5.295348 3.654530 5.370598 6.478115 4.484057 5.676902 6.276749 7.721200 5.530491 7.056835 0.000000 4.659907 1.365106 8.813156 5.459447 4.816117 6.338896 5.540971 2.778869 5.603489 5.620065 2.381774 5.573955 2.382218 6.769968 1.385257 6.691443 1.383926 7.725958 6.311325 0.000000 4.665612 8.819978 1.364469 6.997157 7.714832 9.088780 5.578148 5.586507 2.781199 5.621006 5.480428 2.382048 6.824052 2.383136 6.620318 1.385197 7.780945 1.383823 7.932908 7.658543 0.000000 4.528317 6.338941 10.237669 2.097383 1.323993 1.358806 3.503947 4.393597 6.234948 4.993108 5.067023 7.282350 4.267354 6.760986 5.562806 8.570747 4.838906 8.128780 2.101270 5.432589 8.905942 0.000000 2.527991 6.764741 6.708606 2.071935 2.592109 4.222379 1.091258 3.341569 3.233375 4.027955 3.600434 4.505198 4.406231 3.260357 4.772209 5.494145 5.413649 4.519036 3.314815 5.529390 5.462681 3.816807 0.000000 2.517831 7.907230 6.817912 2.073129 3.286654 3.956458 1.092704 4.039467 3.308360 3.241816 4.759669 4.692553 4.907086 3.200409 6.032900 5.678464 6.152553 4.511880 2.703906 6.596284 5.566968 4.141999 1.762486 0.000000 2.476918 7.991928 6.788122 3.828296 4.988999 4.977160 3.270866 4.035582 3.303658 1.094804 5.245166 4.098528 4.429706 3.909072 6.462826 5.180102 5.814580 5.032034 3.837678 6.663396 5.541262 5.509417 4.255374 3.063584 0.000000 2.486900 6.860865 6.847366 4.492308 5.320054 5.557532 4.036800 3.308493 3.358379 1.094430 4.560072 3.616923 3.413198 4.458358 5.586192 4.819157 4.687444 5.487070 4.671311 5.601385 5.600768 5.849926 4.905258 4.261766 1.770355 0.000000 2.495976 6.826833 7.993023 3.208336 4.074686 3.865637 3.271919 3.319559 4.067964 1.094205 4.703987 4.781458 3.207960 4.973848 5.689445 6.080723 4.518776 6.236514 3.061956 5.575679 6.671537 4.346913 4.294208 3.513784 1.770597 1.770950 0.000000 2.989304 4.493128 5.891041 4.468313 4.348048 6.327880 3.705775 2.164963 3.013655 4.732050 1.085392 3.237328 3.399108 3.816892 2.133308 4.159413 3.877882 4.628560 5.708285 3.359997 4.741454 5.558816 3.308155 4.599414 5.431411 4.971536 5.214842 0.000000 2.972176 6.089077 4.492551 5.743618 6.231806 7.496053 4.737341 3.091556 2.165480 3.696865 3.309084 1.085486 3.961995 3.399259 4.289069 2.133012 4.816058 3.877303 6.590480 4.921048 3.359941 7.243499 4.961261 5.203938 4.229972 3.290432 4.589912 3.234014 0.000000 3.007835 4.491792 8.539640 3.817429 3.881941 4.365796 4.090570 2.164960 4.616209 2.856205 3.399706 4.945569 1.084626 5.843775 3.877634 6.322561 2.132537 7.055636 4.115202 3.358438 7.220981 4.184060 4.743220 4.870389 3.925680 2.894752 2.453815 4.310955 4.358935 0.000000 3.036708 8.434631 4.489329 4.237328 5.165695 6.325634 2.797420 4.565327 2.168282 4.161930 4.838696 3.401609 5.812368 1.084809 6.203664 3.877956 6.998661 2.130248 5.106471 7.126081 3.357497 6.283023 2.712785 2.455107 3.898847 4.799481 4.948577 4.224858 4.313976 6.037516 0.000000 5.035023 2.593523 7.871289 6.015126 5.388365 7.373889 5.727030 3.431865 5.374546 6.497382 2.170405 5.271093 3.876453 6.282268 1.083477 6.088967 3.404835 6.990425 7.156110 2.144323 6.876467 6.335212 5.336707 6.753718 7.399193 6.565630 6.725700 2.479841 4.877336 4.960695 6.694772 0.000000 5.027160 8.010932 2.593756 7.728153 8.290477 9.670937 6.476996 5.402196 3.433185 5.774864 5.248301 2.170326 6.399058 3.876729 6.120381 1.083499 7.141699 3.404418 8.641348 6.989519 2.144374 9.418131 6.485970 6.714079 5.973361 5.379207 6.794808 4.762199 2.478900 6.836647 4.961012 6.367100 0.000000 5.045076 2.593315 9.993753 5.553945 5.025604 5.793564 5.982444 3.431347 6.403949 5.296770 3.875913 6.452579 2.171432 7.674617 3.405181 7.717207 1.083493 8.775455 5.973834 2.143319 8.758417 5.183570 6.322601 6.940436 6.381913 5.181480 4.918265 4.960986 5.677698 2.478096 7.955522 4.283198 8.024194 0.000000 5.061550 9.892178 2.593228 6.687677 7.521001 8.796533 5.233018 6.349625 3.432239 6.080026 6.311130 3.875274 7.669948 2.171275 7.569158 3.404682 8.746726 1.083479 7.574635 8.666561 2.143220 8.700141 4.986683 4.913182 5.745957 6.407458 7.038736 5.471093 4.960386 8.000194 2.473492 7.829067 4.283066 9.752595 0.000000 3.836999 8.283244 9.161034 2.131090 3.233452 2.157028 2.858433 4.903923 5.336006 3.443781 6.005313 6.534294 5.056741 5.620648 7.022419 7.720537 6.223377 6.957853 1.078907 7.080918 7.866123 3.158918 3.778653 2.643793 3.341426 4.477657 2.897002 6.283969 6.708551 4.550105 5.018197 7.930204 8.653953 6.651531 7.427627 0.000000 5.423485 6.198213 11.096919 3.137554 2.103465 2.153260 4.489449 4.994633 7.120488 5.925358 5.517058 8.094859 4.706568 7.690365 5.763799 9.388092 4.985946 9.038888 3.144481 5.494454 9.772812 1.079436 4.673822 5.181981 6.514426 6.707638 5.235335 6.076810 7.984877 4.695741 7.243282 6.459142 10.193163 5.195271 9.620591 4.173750 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3284883 0.1721060 0.1260133 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= 1.05D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 8.94D-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= 1101 1101 1101 1101 1101 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53486104742 -1272.60236063366 -0.067499586239 -1272.60242445524 -0.000063821577 -1272.60269606425 -0.000271609008 -1272.60272162557 -0.000025561320 -1272.60272509633 -0.000003470761 -1272.60272553739 -0.000000441064 -1272.60272558019 -0.000000042801 -1272.60272558386 -0.000000003671 -1272.60272558445 -0.000000000591 -1272.60272558433 0.000000000125 -1272.60272558 11 1.267700969295e+03 -6.671839759148e+03 2.288401277103e+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. PT32501.800S Sat Jul 31 23:19:53 2021 GINC-BELVIS17 PAULAPLA 31-Jul-2021 0 Single Point flusilazole CONF34 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.6027256 RMSD=5.602e-09 Dipole=-1.3942564,-0.5637527,0.9964238 Quadrupole=4.6370874,-12.8298434,8.192756,-9.4283015,5.2492041,4.2054567 PG=C01 [X(C16H15F2N3Si1)] 0 -0.5215321934 0.3454296764 0.7276432981 0 4.9534636524 -0.6814499084 -1.5676689215 0 -3.8139317131 -4.7062336054 0.6848492549 0 -0.5830143592 2.8647199967 -0.5327191966 0 0.3861416167 2.9884226777 -1.4763689527 0 0.3291327215 4.8248648079 -0.1653144198 0 -1.3717245601 1.6394150272 -0.4049493008 0 1.1981389267 -0.0156914818 0.0530831227 0 -1.5641064862 -1.2241623242 0.6793381713 0 -0.4152929216 1.064316572 2.4570173724 0 1.3687722399 -0.8626722178 -1.0549559974 0 -1.0221018137 -2.4378467293 1.1371818449 0 2.3389162505 0.5948916251 0.5974685185 0 -2.8918033324 -1.2292213328 0.2212224784 0 2.6261826352 -1.0937366591 -1.6089034583 0 -1.7690674641 -3.6141732095 1.1458310425 0 3.6080582819 0.3780445751 0.0609065374 0 -3.6582512447 -2.3951491764 0.2183251782 0 -0.5986151217 3.9638655483 0.2401272905 0 3.7165459664 -0.4622472467 -1.0333466362 0 -3.0738141605 -3.5599345685 0.6838070336 0 0.9008764273 4.1801330377 -1.215925677 0 -1.5296520654 1.2436304684 -1.4095668567 0 -2.3486184962 1.9168753449 -0.0015927045 0 -1.4190424097 1.2670281872 2.8443045571 0 0.0753213613 0.3656155754 3.1417744398 0 0.1474263797 2.0026458086 2.4700632027 0 0.5120230211 -1.3577324789 -1.5010197234 0 0.0037873361 -2.4790039941 1.4895137935 0 2.2519925651 1.2552411788 1.4535031133 0 -3.3527249365 -0.3187938837 -0.1468573615 0 2.7642976727 -1.744838347 -2.4638381147 0 -1.3554088309 -4.5520392212 1.4969194691 0 4.4922270372 0.847068085 0.4759011413 0 -4.6817864967 -2.4048572057 -0.1369328397 0 -1.2850660148 4.0907299804 1.062764282 0 1.7063445313 4.5928381664 -1.8042099238