Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization flusilazole CONF63 water EM64L-G16RevC.01 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 582 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H15F2N3Si)] C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 300.2736063999998 0 1 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587870/Gau-16751.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587870/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF63/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flusilazole CONF63 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9061 1.8712 1.8764 1.8731 1.3414 1.3418 1.3337 1.4497 1.3309 1.3098 1.314 1.3426 1.0891 1.0916 1.3968 1.3969 1.3955 1.398 1.092 1.0918 1.0914 1.3875 1.0832 1.3882 1.0832 1.387 1.0826 1.3866 1.084 1.3805 1.0819 1.3802 1.0819 1.3813 1.0819 1.3818 1.082 1.0788 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 109.8257 106.1164 109.5957 110.3993 110.5133 110.295 122.0049 109.616 128.291 102.3806 101.7883 113.2433 111.2018 109.921 107.6122 108.5584 106.0046 120.4069 121.7398 117.8382 121.858 120.2808 117.8542 110.9703 111.025 112.4212 107.0059 107.8521 107.3233 121.6588 120.4284 117.9127 121.6002 120.2676 118.132 121.5868 120.5264 117.8869 121.6305 120.5258 117.8434 118.2776 121.0852 120.637 118.3469 121.0532 120.5998 118.3529 121.0352 120.6118 118.2948 121.1029 120.6022 110.7038 123.0152 126.2615 118.8514 118.8636 122.2849 118.9129 118.8144 122.2727 115.5094 121.2732 123.2171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -59.9491 61.3706 178.4443 -179.28 -57.9603 59.1134 61.6352 -177.0451 -59.9714 148.5847 -32.8588 -94.7423 83.8143 27.5511 -153.8923 124.9403 -56.04 5.9861 -174.9942 -116.4355 62.5842 55.0807 173.9537 -65.8027 176.2508 -64.8762 55.3675 -61.3947 57.4783 177.722 -177.2139 -0.3619 103.3254 -19.9937 -134.3065 -72.8958 163.7852 49.4723 0.4718 178.9577 177.0704 -4.4437 0.1498 -179.6548 -0.3479 -178.7733 0.1189 179.9193 178.3667 -1.558 -0.245 179.8302 -178.5824 1.4503 0.0098 -179.9576 178.8634 -0.9842 -0.1791 179.9732 -179.1264 0.6647 -0.0681 179.7229 0.2937 -179.8717 -179.7797 0.0549 0.2505 -179.8034 -179.8987 0.0474 0.166 -179.7353 -179.8658 0.2329 0.2328 -179.902 -179.5636 0.3015 179.837 -0.1085 0.0017 -179.9439 179.9466 -0.0772 0.0003 179.9764 179.938 -0.1165 -0.1603 179.7853 179.8169 -0.1593 -0.049 179.9749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1846.6677700028 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= 1.06D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 9.33D-07 NBFU= 581 Berny optimization. local minimum Step number 23 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00192 0.00220 0.00375 0.00818 0.01564 0.01691 0.01768 0.02123 0.02153 0.02194 0.02203 0.02217 0.02222 0.02250 0.02251 0.02291 0.02293 0.02299 0.02306 0.02321 0.02324 0.02342 0.02427 0.02659 0.02702 0.04149 0.04296 0.04968 0.05445 0.05626 0.05981 0.06107 0.06282 0.06682 0.09460 0.12022 0.13758 0.14645 0.15762 0.15927 0.15955 0.15988 0.15999 0.16000 0.16000 0.16002 0.16003 0.16006 0.16020 0.16048 0.16131 0.19250 0.20611 0.20897 0.21142 0.21662 0.21800 0.22002 0.22076 0.22988 0.23348 0.23707 0.24020 0.24258 0.24709 0.24885 0.25003 0.25022 0.25928 0.34560 0.34596 0.34655 0.34708 0.34946 0.35522 0.35616 0.35624 0.35743 0.35762 0.35764 0.35767 0.35884 0.36162 0.36178 0.37921 0.42212 0.42930 0.43032 0.43116 0.44375 0.46573 0.46666 0.47783 0.47853 0.48290 0.48753 0.48796 0.49621 0.51176 0.54708 0.56840 0.58253 0.60778 0.64377 -3.91068889e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.62047 3.55381 3.56416 3.54102 2.58127 2.58114 2.57100 2.76349 2.53412 2.50298 2.51550 2.56807 2.06204 2.06394 2.65242 2.65652 2.65298 2.65789 2.06814 2.06668 2.06758 2.63742 2.04934 2.63704 2.04913 2.63287 2.05085 2.63384 2.05119 2.61460 2.04684 2.61493 2.04700 2.61829 2.04678 2.61786 2.04699 2.03785 2.03877 1.91092 1.84810 1.88165 1.92770 1.94532 1.94677 2.13078 1.91020 2.23608 1.79237 1.78927 1.96982 1.94605 1.90644 1.89043 1.87145 1.87592 2.12106 2.10181 2.06031 2.13514 2.08868 2.05928 1.91861 1.94144 1.93978 1.88495 1.88615 1.89112 2.11989 2.10013 2.06316 2.12029 2.09748 2.06542 2.12108 2.09929 2.06282 2.12123 2.10089 2.06107 2.05932 2.12670 2.09716 2.06014 2.12592 2.09713 2.05844 2.12776 2.09698 2.05888 2.12699 2.09731 1.92895 2.14214 2.21208 2.06886 2.06701 2.14732 2.06916 2.06746 2.14656 2.00387 2.12360 2.15571 -1.27986 0.85260 2.92334 2.92496 -1.22576 0.84497 0.83929 2.97176 -1.24069 2.24710 -0.89579 -2.00759 1.13270 0.16683 -2.97606 2.17727 -0.97854 0.11001 -3.04580 -2.06358 1.06380 1.02079 3.10774 -1.06659 3.11840 -1.07784 1.03102 -1.00110 1.08585 -3.08848 -3.04593 -0.01420 1.43043 -0.73298 -2.75261 -1.57938 2.54040 0.52077 0.01566 -3.13198 3.03891 -0.10873 0.00857 -3.12694 -0.00964 3.13830 0.00036 3.13574 3.14075 -0.00366 0.00043 3.13919 -3.14035 0.00387 -0.00000 -3.13897 3.12644 -0.01551 -0.00117 3.14007 -3.12727 0.01352 0.00072 3.14151 -0.00076 3.14022 -3.13958 0.00140 0.00093 -3.14067 -3.14031 0.00127 -0.00007 -3.14019 3.13895 -0.00117 -0.00006 -3.14137 -3.14087 0.00101 3.14119 0.00069 0.00020 -3.14030 3.14128 -0.00024 -0.00030 3.14137 -3.14079 -0.00029 -0.00064 3.13986 3.14147 -0.00019 -0.00040 3.14112 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00006 0.00008 -0.00004 -0.00001 -0.00006 -0.00007 0.00004 0.00008 0.00004 0.00008 0.00003 0.00005 -0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00011 0.00006 -0.00035 -0.00007 0.00025 -0.00005 0.00001 -0.00004 -0.00001 0.00001 -0.00011 -0.00001 0.00009 -0.00002 -0.00005 0.00011 -0.00011 0.00011 -0.00000 -0.00022 0.00020 0.00002 0.00020 -0.00003 -0.00025 0.00000 0.00006 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00006 0.00006 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00003 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00005 -0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00213 -0.00224 -0.00205 -0.00178 -0.00190 -0.00171 -0.00217 -0.00228 -0.00209 0.00589 0.00515 0.00583 0.00509 0.00585 0.00511 -0.00175 -0.00135 -0.00164 -0.00125 -0.00148 -0.00108 0.00013 0.00025 0.00009 0.00014 0.00026 0.00010 -0.00018 -0.00006 -0.00022 0.00062 -0.00011 -0.00174 -0.00164 -0.00173 -0.00087 -0.00077 -0.00086 0.00017 -0.00002 -0.00061 -0.00080 0.00002 0.00013 -0.00014 0.00005 0.00008 -0.00004 -0.00065 -0.00067 0.00008 0.00005 0.00062 0.00063 -0.00010 -0.00008 0.00033 0.00029 -0.00006 -0.00010 -0.00033 -0.00030 0.00005 0.00008 0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00001 0.00007 0.00004 0.00003 0.00011 0.00002 0.00010 -0.00001 0.00001 -0.00004 -0.00002 -0.00010 -0.00009 -0.00006 -0.00005 -0.00002 0.00001 0.00001 0.00004 0.00008 0.00007 -0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00008 0.00003 0.00001 0.00004 0.00005 -0.00004 -0.00007 -0.00004 -0.00007 -0.00003 -0.00005 0.00000 0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00013 -0.00006 0.00034 0.00007 -0.00023 0.00005 -0.00001 0.00004 0.00001 -0.00001 0.00012 -0.00001 -0.00009 0.00001 0.00005 -0.00009 0.00010 -0.00010 0.00000 0.00021 -0.00019 -0.00002 -0.00021 0.00004 0.00023 0.00000 -0.00006 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00005 -0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00209 0.00219 0.00201 0.00176 0.00186 0.00168 0.00213 0.00223 0.00205 -0.00606 -0.00529 -0.00602 -0.00526 -0.00602 -0.00525 0.00187 0.00146 0.00178 0.00137 0.00160 0.00119 0.00004 -0.00006 0.00010 0.00003 -0.00008 0.00008 0.00036 0.00025 0.00041 -0.00055 0.00012 0.00164 0.00157 0.00164 0.00085 0.00077 0.00084 -0.00020 0.00001 0.00052 0.00073 -0.00001 -0.00014 0.00018 -0.00004 -0.00010 0.00003 0.00068 0.00070 -0.00007 -0.00005 -0.00065 -0.00067 0.00009 0.00008 -0.00034 -0.00029 0.00006 0.00010 0.00033 0.00028 -0.00005 -0.00010 -0.00001 0.00004 -0.00004 0.00002 -0.00003 -0.00000 -0.00007 -0.00004 -0.00003 -0.00012 -0.00001 -0.00010 0.00001 -0.00002 0.00006 0.00003 0.00009 0.00009 0.00004 0.00003 0.00002 -0.00002 -0.00001 -0.00004 -0.00007 -0.00006 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 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 -0.00002 -0.00000 -0.00001 0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00006 -0.00004 -0.00002 -0.00003 -0.00002 -0.00004 -0.00006 -0.00005 -0.00017 -0.00014 -0.00020 -0.00017 -0.00017 -0.00014 0.00011 0.00011 0.00013 0.00013 0.00011 0.00011 0.00017 0.00018 0.00018 0.00017 0.00018 0.00018 0.00018 0.00019 0.00019 0.00007 0.00001 -0.00009 -0.00007 -0.00009 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00009 -0.00008 0.00001 -0.00000 0.00003 0.00002 -0.00003 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 3.62047 3.55381 3.56416 3.54102 2.58125 2.58113 2.57100 2.76350 2.53412 2.50299 2.51550 2.56807 2.06204 2.06394 2.65242 2.65652 2.65298 2.65790 2.06814 2.06668 2.06758 2.63741 2.04934 2.63703 2.04913 2.63287 2.05085 2.63383 2.05119 2.61460 2.04684 2.61493 2.04700 2.61830 2.04679 2.61787 2.04699 2.03785 2.03877 1.91092 1.84808 1.88164 1.92769 1.94532 1.94680 2.13077 1.91020 2.23607 1.79237 1.78927 1.96983 1.94603 1.90644 1.89042 1.87144 1.87593 2.12105 2.10182 2.06031 2.13514 2.08869 2.05928 1.91860 1.94146 1.93977 1.88496 1.88616 1.89112 2.11989 2.10014 2.06315 2.12029 2.09748 2.06542 2.12108 2.09928 2.06282 2.12123 2.10089 2.06107 2.05933 2.12670 2.09716 2.06014 2.12592 2.09712 2.05845 2.12776 2.09698 2.05889 2.12700 2.09730 1.92895 2.14213 2.21209 2.06886 2.06701 2.14732 2.06917 2.06747 2.14655 2.00386 2.12360 2.15571 -1.27990 0.85255 2.92330 2.92494 -1.22580 0.84495 0.83925 2.97170 -1.24074 2.24693 -0.89593 -2.00779 1.13254 0.16666 -2.97620 2.17739 -0.97843 0.11014 -3.04567 -2.06346 1.06391 1.02097 3.10792 -1.06641 3.11857 -1.07766 1.03120 -1.00092 1.08603 -3.08830 -3.04586 -0.01419 1.43033 -0.73305 -2.75269 -1.57940 2.54040 0.52076 0.01563 -3.13199 3.03881 -0.10881 0.00858 -3.12694 -0.00960 3.13832 0.00033 3.13573 3.14079 -0.00363 0.00043 3.13920 -3.14038 0.00384 -0.00001 -3.13898 3.12643 -0.01551 -0.00117 3.14007 -3.12727 0.01351 0.00071 3.14150 -0.00076 3.14023 -3.13958 0.00141 0.00094 -3.14067 -3.14031 0.00127 -0.00007 -3.14019 3.13896 -0.00117 -0.00006 -3.14137 -3.14085 0.00101 3.14118 0.00069 0.00018 -3.14031 3.14128 -0.00024 -0.00030 3.14136 -3.14078 -0.00029 -0.00063 3.13986 3.14147 -0.00019 -0.00039 3.14113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000660 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.632015e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9159 1.8806 1.8861 1.8738 1.3659 1.3659 1.3605 1.4624 1.341 1.3245 1.3311 1.359 1.0912 1.0922 1.4036 1.4058 1.4039 1.4065 1.0944 1.0936 1.0941 1.3957 1.0845 1.3955 1.0844 1.3933 1.0853 1.3938 1.0854 1.3836 1.0831 1.3838 1.0832 1.3855 1.0831 1.3853 1.0832 1.0784 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 109.4879 105.8882 107.8104 110.4492 111.4587 111.5417 122.0845 109.4461 128.1178 102.695 102.5175 112.8623 111.5003 109.2311 108.3134 107.2259 107.4821 121.5276 120.425 118.0473 122.3347 119.6727 117.9878 109.9283 111.2366 111.1414 107.9999 108.0686 108.3533 121.4609 120.3288 118.2101 121.4835 120.1767 118.3398 121.5288 120.2803 118.1906 121.5375 120.3721 118.0903 117.9905 121.8509 120.1585 118.0371 121.8064 120.1565 117.94 121.9117 120.1482 117.9654 121.8677 120.1669 110.5208 122.7354 126.7428 118.5368 118.4307 123.0325 118.5543 118.457 122.9887 114.8131 121.673 123.5129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -73.3305 48.8507 167.4951 167.5879 -70.231 48.4135 48.088 170.2691 -71.0865 128.7494 -51.3247 -115.0266 64.8992 9.5584 -170.5158 124.7485 -56.0661 6.3033 -174.5113 -118.2343 60.9511 58.4872 178.0604 -61.1112 178.6713 -61.7555 59.073 -57.3588 62.2144 -176.9572 -174.519 -0.8135 81.9574 -41.9967 -157.7128 -90.4917 145.5543 29.8381 0.8974 -179.449 174.1165 -6.2299 0.491 -179.1603 -0.5521 179.8115 0.0206 179.6646 179.9519 -0.21 0.0244 179.8625 -179.9286 0.2219 -0.0002 -179.8497 179.1317 -0.8887 -0.0668 179.9129 -179.1795 0.7747 0.0411 179.9953 -0.0433 179.9215 -179.8847 0.0801 0.0535 -179.9471 -179.9265 0.0729 -0.0039 -179.9196 179.8487 -0.067 -0.0033 -179.9871 -179.9585 0.0577 179.977 0.0397 0.0116 -179.9257 179.9821 -0.0136 -0.0173 179.987 -179.954 -0.0165 -0.0367 179.9007 179.9933 -0.0111 -0.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0355473131 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.986957 0.000000 5.992783 9.823812 0.000000 2.813483 6.847583 8.215081 0.000000 3.704132 6.414258 9.019404 1.333747 0.000000 4.573162 7.560660 10.273018 2.175852 2.243383 0.000000 1.906091 6.894934 6.779190 1.449678 2.435145 3.585381 0.000000 1.871167 4.116199 6.888786 3.494867 3.789410 4.924923 3.090916 0.000000 1.876373 6.847687 4.116689 4.338197 5.204392 6.300160 3.023175 3.077278 0.000000 1.873055 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6.067165 3.876361 7.507826 1.083140 7.279629 3.405982 8.528511 7.075633 2.143200 8.392292 6.378224 6.485566 7.272968 6.383892 4.998565 5.079669 2.480134 5.216582 4.961291 7.889156 0.000000 5.062623 7.607370 2.594193 7.578448 8.195215 9.630904 6.210068 5.288047 3.431133 6.233937 6.066080 2.171188 5.245363 3.876205 6.717942 1.083224 5.977845 3.405622 8.531926 6.649458 2.143403 9.380718 6.095635 6.313750 6.496726 6.044503 7.198140 6.449888 2.481346 4.997761 4.961270 7.500208 0.000000 5.031839 2.593379 8.457057 5.932668 5.353373 7.536473 5.467861 3.432118 5.622014 6.520600 3.877650 5.217218 2.170183 6.920456 3.405575 6.226000 1.083112 7.722360 7.199263 2.144825 7.387137 6.466603 4.888506 6.435189 7.409731 6.738883 6.621181 4.961767 4.348321 2.478765 7.479208 4.283670 6.302765 0.000000 5.026666 10.257332 2.593998 6.695273 7.860737 8.445956 5.402803 6.517847 3.433092 5.586556 7.515278 3.877810 6.951585 2.170283 8.709832 3.405444 8.221183 1.083219 7.125903 8.985435 2.144905 8.770339 5.680514 4.750583 5.084965 5.787501 6.600364 7.530531 4.961864 6.487569 2.477044 9.540210 4.283874 8.744651 0.000000 3.877178 8.909594 8.635209 2.127250 3.232123 2.156927 2.839474 5.225920 5.100946 3.475251 5.865868 6.449598 6.028288 5.033339 7.081319 7.498898 7.216411 6.308008 1.078385 7.643619 7.401048 3.155331 3.742486 2.581001 3.082671 4.523009 3.181432 5.653744 6.838628 5.949978 4.204902 7.743383 8.518185 7.960298 6.604271 0.000000 5.386767 7.102274 11.208785 3.136526 2.102131 2.151680 4.492551 5.281501 7.169746 5.495042 5.487319 8.092299 5.612966 7.822643 5.992161 9.418507 6.108539 9.184065 3.141232 6.262690 9.868137 1.078870 4.727874 5.190589 5.943452 6.328203 4.666354 5.619213 7.918093 5.836554 7.419754 6.473210 10.194555 6.661831 9.810978 4.169921 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2868493 0.1817981 0.1224091 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= 590 586 586 586 590 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 1836.0265631488 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 -0.0353858111 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1831.3285190222 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 -0.0352624709 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1830.8834748708 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 -0.0352435560 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1830.7530911166 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 -0.0353031301 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1830.8759809074 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 -0.0353455321 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1831.3124663444 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 -0.0353399966 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1831.7517218350 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 -0.0353861504 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.1044654941 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 -0.0353872863 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.8304706127 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 -0.0354429323 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.8448961348 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 -0.0354485800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.6415766034 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 -0.0354251295 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.5241054114 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 -0.0354283905 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.4272324179 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 -0.0354217380 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.3821593385 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 -0.0354142243 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.4346354792 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 -0.0354156101 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.5309908029 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 -0.0354235576 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.5456987247 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 -0.0354233166 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.5734017979 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 -0.0354243015 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.5798952602 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 -0.0354240160 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.5794631669 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 -0.0354241446 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.5533346571 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 -0.0354237459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.5714211536 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 -0.0354237566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.02D-06 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 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= 592 592 592 592 592 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1271.99333594374 -1272.22232153397 -0.228985590232 -1272.48759124954 -0.265269715571 -1272.50899797542 -0.021406725876 -1272.51853721773 -0.009539242312 -1272.51891629668 -0.000379078951 -1272.51896447042 -0.000048173740 -1272.51896688338 -0.000002412960 -1272.51896710575 -0.000000222370 -1272.51896712111 -0.000000015362 -1272.51896712271 -0.000000001599 -1272.51896712290 -0.000000000186 -1272.51896712282 0.000000000078 -1272.51896712277 0.000000000050 -1272.51896712 14 1.268672837690e+03 -6.678903769018e+03 2.291069258863e+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. 1.56532205e+00 -5.50563686e-01 6.87531674e-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 -0.001130885 0.000229134 0.001529505 0.015595003 -0.003179572 -0.004844266 -0.008718986 -0.014057926 0.000696397 -0.008748175 -0.007083156 0.005997064 0.006554838 -0.008120415 -0.017039034 0.004422850 0.014207810 0.004088476 -0.005611619 -0.006035172 0.000749895 -0.003602189 0.001528437 0.001045378 0.002167207 0.003697084 -0.000149950 -0.000098824 0.000914748 0.002304998 -0.000459736 0.000214846 0.005488519 0.005481566 -0.001130666 -0.001316108 -0.004406873 0.000111295 -0.003734574 -0.003158971 0.004727851 0.001190441 0.003775679 -0.000682979 0.003689189 0.002210608 -0.004641524 -0.000973097 0.001223181 -0.000351063 -0.005031623 -0.005111517 -0.000067295 0.001143525 -0.009966407 -0.000316768 0.014089002 -0.010651871 0.002158292 0.003067432 0.005887819 0.009571499 -0.000533098 0.011556042 0.010998876 -0.010255001 0.001436524 -0.000758325 -0.000679831 -0.000653046 0.000222698 0.001759083 -0.002014456 0.000239834 -0.000735133 0.000948573 -0.001985277 0.000284296 0.000936008 0.001397045 -0.001384737 -0.000396577 0.000176966 0.001131613 0.001161578 0.000343786 -0.000270500 -0.000359579 0.000721233 -0.000008867 -0.000270063 0.001190079 0.000012880 0.001620820 -0.000279265 -0.000266610 -0.000626599 -0.001561424 -0.000006992 0.001523624 -0.000374122 -0.000727851 -0.001079528 -0.001257097 0.000148607 0.000208850 -0.001115999 -0.000127155 0.000355133 0.000346533 -0.000331875 0.017039034 0.004891234 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.52310844093 -1272.52335073171 -0.000242290780 -1272.52335066077 0.000000070937 -1272.52335275968 -0.000002098906 -1272.52335293796 -0.000000178278 -1272.52335296028 -0.000000022322 -1272.52335296194 -0.000000001660 -1272.52335296231 -0.000000000370 -1272.52335296205 0.000000000260 -1272.52335296212 -0.000000000066 -1272.52335296 10 1.268058721836e+03 -6.650356277896e+03 2.277227102165e+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) PT165216.600S Thu Jul 29 02:59:52 2021 1.54755107e+00 -5.53291272e-01 3.28928952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1272.523353 5.133E-9 2.247E-6 5.825511,-16.9129619,11.0874509,-7.8369771,3.985852,5.1321227 C01 [X(C16H15F2N3Si1)] -1.3360193 -0.735542 0.6951763 0.000000094 0.000000267 0.000002802 -0.000004529 -0.000001857 -0.000001568 -0.000002177 0.000004770 -0.000002895 0.000000337 0.000002446 0.000000588 0.000002420 0.000000609 0.000002116 0.000005202 -0.000000604 0.000005244 0.000000890 0.000001212 0.000002883 -0.000000994 -0.000002788 -0.000002935 -0.000001937 0.000002055 -0.000001816 0.000001691 -0.000001730 0.000002339 0.000000718 -0.000001945 0.000000010 -0.000001900 -0.000000127 -0.000001780 0.000000491 -0.000000074 -0.000000987 -0.000002274 0.000000183 -0.000000320 -0.000001329 -0.000002313 -0.000001263 -0.000002605 0.000001791 -0.000002737 -0.000002610 -0.000000494 -0.000001579 -0.000000866 0.000004056 -0.000000776 0.000002397 0.000001007 0.000003638 0.000003598 -0.000004382 -0.000002583 -0.000004325 -0.000001734 -0.000002281 0.000003719 0.000001597 0.000002941 0.000001459 0.000001970 0.000001540 0.000000982 0.000002700 0.000001426 0.000001702 -0.000002250 0.000001690 0.000002609 -0.000001505 -0.000000107 0.000001424 -0.000001291 0.000000495 0.000000918 -0.000003424 -0.000000530 -0.000002259 -0.000000129 -0.000002352 -0.000001941 0.000001033 -0.000000758 0.000000408 0.000001996 0.000000863 0.000000397 -0.000005091 -0.000001463 -0.000003915 0.000000605 -0.000003427 -0.000001799 -0.000000324 -0.000001983 -0.000001743 0.000002455 -0.000000597 0.000002397 0.000001068 0.000003057 0.000003348 0.000000243 0.000003107 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-BELVIS28 PAULAPLA Optimization flusilazole CONF63 water EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization flusilazole CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF63/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 1.9159 1.8806 1.8861 1.8738 1.3659 1.3659 1.3605 1.4624 1.341 1.3245 1.3311 1.359 1.0912 1.0922 1.4036 1.4058 1.4039 1.4065 1.0944 1.0936 1.0941 1.3957 1.0845 1.3955 1.0844 1.3933 1.0853 1.3938 1.0854 1.3836 1.0831 1.3838 1.0832 1.3855 1.0831 1.3853 1.0832 1.0784 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 109.4879 105.8882 107.8104 110.4492 111.4587 111.5417 122.0845 109.4461 128.1178 102.695 102.5175 112.8623 111.5003 109.2311 108.3134 107.2259 107.4821 121.5276 120.425 118.0473 122.3347 119.6727 117.9878 109.9283 111.2366 111.1414 107.9999 108.0686 108.3533 121.4609 120.3288 118.2101 121.4835 120.1767 118.3398 121.5288 120.2803 118.1906 121.5375 120.3721 118.0903 117.9905 121.8509 120.1585 118.0371 121.8064 120.1565 117.94 121.9117 120.1482 117.9654 121.8677 120.1669 110.5208 122.7354 126.7428 118.5368 118.4307 123.0325 118.5543 118.457 122.9887 114.8131 121.673 123.5129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -73.3305 48.8507 167.4951 167.5879 -70.231 48.4135 48.088 170.2691 -71.0865 128.7494 -51.3247 -115.0266 64.8992 9.5584 -170.5158 124.7485 -56.0661 6.3033 -174.5113 -118.2343 60.9511 58.4872 178.0604 -61.1112 178.6713 -61.7555 59.073 -57.3588 62.2144 -176.9572 -174.519 -0.8135 81.9574 -41.9967 -157.7128 -90.4917 145.5543 29.8381 0.8974 -179.449 174.1165 -6.2299 0.491 -179.1603 -0.5521 179.8115 0.0206 179.6646 179.9519 -0.21 0.0244 179.8625 -179.9286 0.2219 -0.0002 -179.8497 179.1317 -0.8887 -0.0668 179.9129 -179.1795 0.7747 0.0411 179.9953 -0.0433 179.9215 -179.8847 0.0801 0.0535 -179.9471 -179.9265 0.0729 -0.0039 -179.9196 179.8487 -0.067 -0.0033 -179.9871 -179.9585 0.0577 179.977 0.0397 0.0116 -179.9257 179.9821 -0.0136 -0.0173 179.987 -179.954 -0.0165 -0.0367 179.9007 179.9933 -0.0111 -0.0227 179.973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00164 0.00203 0.00238 0.00323 0.00930 0.00995 0.01040 0.01685 0.01708 0.01731 0.01744 0.02026 0.02048 0.02204 0.02234 0.02382 0.02517 0.02538 0.02612 0.02697 0.02817 0.02907 0.02924 0.03087 0.03317 0.03323 0.03429 0.03664 0.03744 0.03850 0.04020 0.04263 0.05748 0.06712 0.07263 0.07716 0.08881 0.10157 0.10331 0.10346 0.10798 0.10808 0.10895 0.11122 0.11170 0.11914 0.11972 0.11997 0.12267 0.12754 0.12795 0.13387 0.14197 0.15859 0.17104 0.17390 0.17410 0.17488 0.17524 0.17888 0.17911 0.19189 0.19708 0.21063 0.21642 0.21681 0.22309 0.22440 0.25448 0.28655 0.28702 0.31315 0.33310 0.33405 0.33847 0.33998 0.34032 0.34137 0.34386 0.35241 0.35286 0.35654 0.35664 0.36026 0.36044 0.36303 0.36320 0.36498 0.37155 0.37468 0.39835 0.40349 0.40441 0.41510 0.41622 0.41658 0.46151 0.46189 0.46346 0.46430 0.48433 0.50653 0.50732 0.54498 Angle between quadratic step and forces= 66.32 degrees. 1 2 0.00015838 0.00000003 0.00000003 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 3.62047 3.55381 3.56416 3.54102 2.58127 2.58114 2.57100 2.76349 2.53412 2.50298 2.51550 2.56807 2.06204 2.06394 2.65242 2.65652 2.65298 2.65789 2.06814 2.06668 2.06758 2.63742 2.04934 2.63704 2.04913 2.63287 2.05085 2.63384 2.05119 2.61460 2.04684 2.61493 2.04700 2.61829 2.04678 2.61786 2.04699 2.03785 2.03877 1.91092 1.84810 1.88165 1.92770 1.94532 1.94677 2.13078 1.91020 2.23608 1.79237 1.78927 1.96982 1.94605 1.90644 1.89043 1.87145 1.87592 2.12106 2.10181 2.06031 2.13514 2.08868 2.05928 1.91861 1.94144 1.93978 1.88495 1.88615 1.89112 2.11989 2.10013 2.06316 2.12029 2.09748 2.06542 2.12108 2.09929 2.06282 2.12123 2.10089 2.06107 2.05932 2.12670 2.09716 2.06014 2.12592 2.09713 2.05844 2.12776 2.09698 2.05888 2.12699 2.09731 1.92895 2.14214 2.21208 2.06886 2.06701 2.14732 2.06916 2.06746 2.14656 2.00387 2.12360 2.15571 -1.27986 0.85260 2.92334 2.92496 -1.22576 0.84497 0.83929 2.97176 -1.24069 2.24710 -0.89579 -2.00759 1.13270 0.16683 -2.97606 2.17727 -0.97854 0.11001 -3.04580 -2.06358 1.06380 1.02079 3.10774 -1.06659 3.11840 -1.07784 1.03102 -1.00110 1.08585 -3.08848 -3.04593 -0.01420 1.43043 -0.73298 -2.75261 -1.57938 2.54040 0.52077 0.01566 -3.13198 3.03891 -0.10873 0.00857 -3.12694 -0.00964 3.13830 0.00036 3.13574 3.14075 -0.00366 0.00043 3.13919 -3.14035 0.00387 -0.00000 -3.13897 3.12644 -0.01551 -0.00117 3.14007 -3.12727 0.01352 0.00072 3.14151 -0.00076 3.14022 -3.13958 0.00140 0.00093 -3.14067 -3.14031 0.00127 -0.00007 -3.14019 3.13895 -0.00117 -0.00006 -3.14137 -3.14087 0.00101 3.14119 0.00069 0.00020 -3.14030 3.14128 -0.00024 -0.00030 3.14137 -3.14079 -0.00029 -0.00064 3.13986 3.14147 -0.00019 -0.00040 3.14112 0.00000 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-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00012 -0.00009 -0.00018 -0.00014 -0.00015 -0.00011 0.00001 0.00001 0.00006 0.00007 0.00004 0.00005 0.00052 0.00053 0.00052 0.00050 0.00051 0.00050 0.00052 0.00053 0.00052 0.00004 -0.00000 0.00005 0.00010 0.00010 0.00010 0.00015 0.00015 -0.00000 -0.00001 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00000 -0.00000 -0.00003 -0.00003 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00012 -0.00009 -0.00018 -0.00014 -0.00015 -0.00011 0.00001 0.00001 0.00006 0.00007 0.00004 0.00005 0.00052 0.00053 0.00052 0.00050 0.00051 0.00050 0.00052 0.00053 0.00052 0.00004 -0.00000 0.00005 0.00010 0.00010 0.00010 0.00015 0.00015 -0.00000 -0.00001 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00000 -0.00000 -0.00003 -0.00003 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 3.62047 3.55381 3.56416 3.54102 2.58125 2.58114 2.57100 2.76349 2.53412 2.50298 2.51550 2.56807 2.06204 2.06394 2.65242 2.65652 2.65298 2.65789 2.06814 2.06668 2.06758 2.63742 2.04934 2.63704 2.04913 2.63287 2.05085 2.63383 2.05119 2.61460 2.04684 2.61493 2.04700 2.61830 2.04678 2.61787 2.04699 2.03785 2.03877 1.91089 1.84807 1.88168 1.92770 1.94533 1.94679 2.13078 1.91020 2.23607 1.79237 1.78927 1.96985 1.94599 1.90647 1.89042 1.87145 1.87592 2.12105 2.10182 2.06031 2.13514 2.08869 2.05928 1.91860 1.94146 1.93977 1.88496 1.88616 1.89112 2.11989 2.10014 2.06315 2.12029 2.09748 2.06542 2.12108 2.09928 2.06282 2.12123 2.10089 2.06107 2.05933 2.12670 2.09716 2.06014 2.12592 2.09713 2.05844 2.12776 2.09698 2.05889 2.12700 2.09730 1.92895 2.14213 2.21208 2.06886 2.06701 2.14732 2.06917 2.06746 2.14655 2.00386 2.12360 2.15571 -1.27985 0.85258 2.92331 2.92500 -1.22575 0.84497 0.83931 2.97174 -1.24072 2.24698 -0.89588 -2.00777 1.13256 0.16668 -2.97617 2.17728 -0.97852 0.11007 -3.04573 -2.06354 1.06384 1.02131 3.10827 -1.06607 3.11890 -1.07732 1.03152 -1.00058 1.08638 -3.08796 -3.04589 -0.01420 1.43047 -0.73288 -2.75251 -1.57928 2.54055 0.52092 0.01566 -3.13198 3.03886 -0.10879 0.00858 -3.12692 -0.00963 3.13831 0.00035 3.13572 3.14078 -0.00363 0.00042 3.13919 -3.14037 0.00384 0.00000 -3.13897 3.12645 -0.01550 -0.00116 3.14007 -3.12728 0.01351 0.00071 3.14150 -0.00076 3.14023 -3.13958 0.00141 0.00093 -3.14067 -3.14031 0.00128 -0.00007 -3.14019 3.13895 -0.00117 -0.00006 -3.14137 -3.14086 0.00101 3.14118 0.00070 0.00018 -3.14031 3.14128 -0.00024 -0.00030 3.14136 -3.14078 -0.00029 -0.00063 3.13986 3.14148 -0.00019 -0.00040 3.14113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000939 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.626672e-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 1.9159 1.8806 1.8861 1.8738 1.3659 1.3659 1.3605 1.4624 1.341 1.3245 1.3311 1.359 1.0912 1.0922 1.4036 1.4058 1.4039 1.4065 1.0944 1.0936 1.0941 1.3957 1.0845 1.3955 1.0844 1.3933 1.0853 1.3938 1.0854 1.3836 1.0831 1.3838 1.0832 1.3855 1.0831 1.3853 1.0832 1.0784 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 109.4879 105.8882 107.8104 110.4492 111.4587 111.5417 122.0845 109.4461 128.1178 102.695 102.5175 112.8623 111.5003 109.2311 108.3134 107.2259 107.4821 121.5276 120.425 118.0473 122.3347 119.6727 117.9878 109.9283 111.2366 111.1414 107.9999 108.0686 108.3533 121.4609 120.3288 118.2101 121.4835 120.1767 118.3398 121.5288 120.2803 118.1906 121.5375 120.3721 118.0903 117.9905 121.8509 120.1585 118.0371 121.8064 120.1565 117.94 121.9117 120.1482 117.9654 121.8677 120.1669 110.5208 122.7354 126.7428 118.5368 118.4307 123.0325 118.5543 118.457 122.9887 114.8131 121.673 123.5129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -73.3305 48.8507 167.4951 167.5879 -70.231 48.4135 48.088 170.2691 -71.0865 128.7494 -51.3247 -115.0266 64.8992 9.5584 -170.5158 124.7485 -56.0661 6.3033 -174.5113 -118.2343 60.9511 58.4872 178.0604 -61.1112 178.6713 -61.7555 59.073 -57.3588 62.2144 -176.9572 -174.519 -0.8135 81.9574 -41.9967 -157.7128 -90.4917 145.5543 29.8381 0.8974 -179.449 174.1165 -6.2299 0.491 -179.1603 -0.5521 179.8115 0.0206 179.6646 179.9519 -0.21 0.0244 179.8625 -179.9286 0.2219 -0.0002 -179.8497 179.1317 -0.8887 -0.0668 179.9129 -179.1795 0.7747 0.0411 179.9953 -0.0433 179.9215 -179.8847 0.0801 0.0535 -179.9471 -179.9265 0.0729 -0.0039 -179.9196 179.8487 -0.067 -0.0033 -179.9871 -179.9585 0.0577 179.977 0.0397 0.0116 -179.9257 179.9821 -0.0136 -0.0173 179.987 -179.954 -0.0165 -0.0367 179.9007 179.9933 -0.0111 -0.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.5714211536 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 -0.0354237566 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.024154 0.000000 6.030671 9.948348 0.000000 2.825977 7.060001 8.228241 0.000000 3.529471 6.328734 9.161008 1.360515 0.000000 4.648348 8.192501 10.204111 2.195841 2.260948 0.000000 1.915869 6.897494 6.805695 1.462378 2.470458 3.616252 0.000000 1.880594 4.143629 6.942042 3.642679 3.645274 5.290952 3.100184 0.000000 1.886072 6.907420 4.145063 4.345467 5.192502 6.301634 3.034183 3.093919 0.000000 1.873829 6.943212 6.917755 3.336637 4.129147 4.370793 3.062339 3.102607 3.108673 0.000000 2.875285 3.627516 7.858090 4.469083 4.289514 5.674775 4.240873 1.403599 4.130270 3.353813 0.000000 2.891482 6.506108 3.627920 5.469611 6.114089 7.479411 4.158009 3.347738 1.403896 4.178120 4.278363 0.000000 2.861887 3.625446 7.092229 4.157416 3.933443 5.949530 3.526848 1.405770 3.653330 4.407506 2.408696 3.594597 0.000000 2.856915 8.304342 3.626115 4.779314 5.863416 6.626872 3.468026 4.402157 1.406497 3.627425 5.420296 2.408824 4.963081 0.000000 4.184410 2.363436 8.781993 5.523989 5.063471 6.600891 5.386115 2.441879 5.304230 4.733890 1.395661 5.198602 2.793461 6.656946 0.000000 4.197274 7.593372 2.363745 6.678252 7.401677 8.711939 5.293413 4.730381 2.442234 5.342616 5.612613 1.395460 4.848953 2.793210 6.452742 0.000000 4.173642 2.363817 8.094784 5.271230 4.761797 6.840142 4.836506 2.442490 4.936249 5.536966 2.794783 4.644539 1.393255 6.284408 2.433933 5.792013 0.000000 4.172478 9.195019 2.363888 6.118586 7.192561 7.982990 4.763879 5.533719 2.443674 4.918725 6.532897 2.794822 5.944141 1.393766 7.687059 2.433379 7.186117 0.000000 3.670112 8.107327 8.943112 1.340999 2.205464 1.331143 2.521479 4.688066 5.155076 3.519112 5.299811 6.407230 5.393770 5.356096 6.405249 7.569972 6.482835 6.693073 0.000000 4.658220 1.365947 8.856265 5.830678 5.238388 7.101465 5.591924 2.777682 5.598610 5.629706 2.382171 5.317335 2.381148 6.987274 1.383588 6.498584 1.385542 7.935729 6.893193 0.000000 4.664853 8.847582 1.365883 6.915274 7.833125 8.894025 5.503897 5.627510 2.779180 5.610290 6.574641 2.382727 5.858763 2.381708 7.561915 1.383760 6.940035 1.385313 7.654199 7.688812 0.000000 4.503313 7.123269 10.253695 2.096996 1.324521 1.358962 3.505582 4.688635 6.246777 4.623739 5.065418 7.255596 5.128515 6.814249 5.792186 8.552435 5.847554 8.176113 2.098300 6.121455 8.919422 0.000000 2.528566 6.651007 6.824691 2.081353 2.649017 4.239884 1.091184 3.235319 3.331144 4.016192 4.520797 4.199113 3.198797 3.859321 5.483987 5.272821 4.444138 5.002600 3.304776 5.414282 5.575734 3.860036 0.000000 2.498375 7.937986 6.477168 2.068192 3.306792 3.938696 1.092191 4.025372 3.108977 3.341995 5.154458 4.374076 4.486175 3.068414 6.370013 5.316269 5.835031 4.293957 2.668858 6.617444 5.245859 4.144949 1.760569 0.000000 2.471223 7.998686 6.757932 3.546218 4.588333 4.462830 3.232479 4.041750 3.290754 1.094414 4.431861 4.525635 5.254883 3.360146 5.818593 5.519513 6.472341 4.601588 3.460633 6.669139 5.513122 4.988274 4.268900 3.145602 0.000000 2.488347 6.875927 6.853486 4.380158 5.052571 5.340235 4.029824 3.341143 3.350501 1.093640 3.270422 4.159055 4.710903 3.948396 4.583586 5.248493 5.710680 5.080940 4.580153 5.619170 5.603260 5.539204 4.899704 4.324860 1.770172 0.000000 2.487411 6.839854 7.981466 3.055676 3.634883 3.615881 3.273816 3.318017 4.057320 1.094117 3.339915 5.099118 4.615957 4.622838 4.621731 6.335327 5.621916 5.953792 3.040893 5.585265 6.658944 3.879217 4.235315 3.694501 1.771328 1.773889 0.000000 3.009431 4.493553 8.049251 4.615248 4.588106 5.556971 4.502544 2.164118 4.314531 2.836414 1.084464 4.626701 3.400253 5.468853 2.134210 5.925827 3.879064 6.610118 5.201287 3.358958 6.765947 5.161784 5.009164 5.300989 3.921989 2.548731 2.742415 0.000000 3.029737 5.499396 4.494971 5.605951 6.021620 7.578977 4.422579 2.827275 2.162680 4.383788 3.630861 1.084351 2.918733 3.399520 4.348812 2.135351 3.767014 3.879021 6.638701 4.371797 3.360167 7.185659 4.371618 4.875152 4.959195 4.283387 5.172298 4.137000 0.000000 2.984877 4.492271 6.654245 4.058980 3.975134 6.048316 3.214382 2.166224 3.458123 4.761422 3.400350 3.429693 1.085263 4.625287 3.878549 4.561351 2.132501 5.525004 5.369855 3.359105 5.461773 5.271229 2.610315 4.068302 5.443827 5.202332 5.067654 4.311513 2.960202 0.000000 2.973179 8.828364 4.491939 4.334760 5.560328 5.995537 3.187973 4.758085 2.168001 3.396647 5.746795 3.401394 5.431681 1.085442 7.062580 3.878445 6.803978 2.132009 4.686908 7.477686 3.358981 6.368120 3.772851 2.528630 2.855637 3.911562 4.299057 5.687628 4.311694 5.101321 0.000000 5.047014 2.593713 9.587516 6.324144 5.820121 7.150918 6.307174 3.431029 6.183146 5.291031 2.171760 6.067165 3.876361 7.507826 1.083140 7.279629 3.405982 8.528511 7.075633 2.143200 8.392292 6.378224 6.485566 7.272968 6.383892 4.998565 5.079669 2.480134 5.216582 4.961291 7.889156 0.000000 5.062623 7.607370 2.594193 7.578448 8.195215 9.630904 6.210068 5.288047 3.431133 6.233937 6.066080 2.171188 5.245363 3.876205 6.717942 1.083224 5.977845 3.405622 8.531926 6.649458 2.143403 9.380718 6.095635 6.313750 6.496726 6.044503 7.198140 6.449888 2.481346 4.997761 4.961270 7.500208 0.000000 5.031839 2.593379 8.457057 5.932668 5.353373 7.536473 5.467861 3.432118 5.622014 6.520600 3.877650 5.217218 2.170183 6.920456 3.405575 6.226000 1.083112 7.722360 7.199263 2.144825 7.387137 6.466603 4.888506 6.435189 7.409731 6.738883 6.621181 4.961767 4.348321 2.478765 7.479208 4.283670 6.302765 0.000000 5.026666 10.257332 2.593998 6.695273 7.860737 8.445956 5.402803 6.517847 3.433092 5.586556 7.515278 3.877810 6.951585 2.170283 8.709832 3.405444 8.221183 1.083219 7.125903 8.985435 2.144905 8.770339 5.680514 4.750583 5.084965 5.787501 6.600364 7.530531 4.961864 6.487569 2.477044 9.540210 4.283874 8.744651 0.000000 3.877178 8.909594 8.635209 2.127250 3.232123 2.156927 2.839474 5.225920 5.100946 3.475251 5.865868 6.449598 6.028288 5.033339 7.081319 7.498898 7.216411 6.308008 1.078385 7.643619 7.401048 3.155331 3.742486 2.581001 3.082671 4.523009 3.181432 5.653744 6.838628 5.949978 4.204902 7.743383 8.518185 7.960298 6.604271 0.000000 5.386767 7.102274 11.208785 3.136526 2.102131 2.151680 4.492551 5.281501 7.169746 5.495042 5.487319 8.092299 5.612966 7.822643 5.992161 9.418507 6.108539 9.184065 3.141232 6.262690 9.868137 1.078870 4.727874 5.190589 5.943452 6.328203 4.666354 5.619213 7.918093 5.836554 7.419754 6.473210 10.194555 6.661831 9.810978 4.169921 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2868493 0.1817981 0.1224091 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= 1.02D-06 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 595 595 595 595 595 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52335296206 -1272.52335296 1 1.268058721804e+03 -6.650356278569e+03 2.277227102870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 4.10D-14 1.00D-09 XBig12= 2.60D+02 4.56D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.10D-14 1.00D-09 XBig12= 5.21D+01 8.38D-01. 111 vectors produced by pass 2 Test12= 4.10D-14 1.00D-09 XBig12= 4.04D-01 4.74D-02. 111 vectors produced by pass 3 Test12= 4.10D-14 1.00D-09 XBig12= 2.06D-03 3.14D-03. 111 vectors produced by pass 4 Test12= 4.10D-14 1.00D-09 XBig12= 4.31D-06 1.33D-04. 108 vectors produced by pass 5 Test12= 4.10D-14 1.00D-09 XBig12= 8.26D-09 5.79D-06. 45 vectors produced by pass 6 Test12= 4.10D-14 1.00D-09 XBig12= 1.30D-11 3.84D-07. 3 vectors produced by pass 7 Test12= 4.10D-14 1.00D-09 XBig12= 2.01D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 711 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.589 -21.731 350.427 -21.427 -27.558 271.120 370.676 -26.927 375.684 -25.330 -32.718 292.122 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79216S Thu Jul 29 04:22:44 2021 1.54755101e+00 -5.53291668e-01 3.28929110e-01 3.57588608e+02 -2.17309465e+01 3.50426975e+02 -2.14267534e+01 -2.75578048e+01 2.71120247e+02 -8.8365 0.0012 0.0013 0.0015 4.3082 6.5537 18.1892 23.7411 30.9274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5264 23.4125 30.7584 37.0442 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-0.000001009 -0.000002778 -0.000002921 -0.000001940 0.000002048 -0.000001814 0.000001692 -0.000001729 0.000002335 0.000000727 -0.000001952 0.000000017 -0.000001885 -0.000000108 -0.000001783 0.000000507 -0.000000077 -0.000001007 -0.000002295 0.000000162 -0.000000315 -0.000001334 -0.000002317 -0.000001275 -0.000002608 0.000001788 -0.000002737 -0.000002602 -0.000000490 -0.000001570 -0.000000862 0.000004064 -0.000000776 0.000002402 0.000001000 0.000003627 0.000003605 -0.000004382 -0.000002585 -0.000004337 -0.000001730 -0.000002278 0.000003719 0.000001611 0.000002947 0.000001459 0.000001969 0.000001540 0.000000985 0.000002698 0.000001425 0.000001702 -0.000002251 0.000001690 0.000002610 -0.000001506 -0.000000105 0.000001423 -0.000001292 0.000000494 0.000000916 -0.000003424 -0.000000529 -0.000002255 -0.000000130 -0.000002353 -0.000001944 0.000001033 -0.000000758 0.000000412 0.000001993 0.000000863 0.000000396 -0.000005090 -0.000001463 -0.000003912 0.000000601 -0.000003427 -0.000001800 -0.000000324 -0.000001982 -0.000001739 0.000002454 -0.000000598 0.000002405 0.000001068 0.000003052 0.000003350 0.000000244 0.000003105 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 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF63/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flusilazole CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.5714211536 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 -0.0354237566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.024154 0.000000 6.030671 9.948348 0.000000 2.825977 7.060001 8.228241 0.000000 3.529471 6.328734 9.161008 1.360515 0.000000 4.648348 8.192501 10.204111 2.195841 2.260948 0.000000 1.915869 6.897494 6.805695 1.462378 2.470458 3.616252 0.000000 1.880594 4.143629 6.942042 3.642679 3.645274 5.290952 3.100184 0.000000 1.886072 6.907420 4.145063 4.345467 5.192502 6.301634 3.034183 3.093919 0.000000 1.873829 6.943212 6.917755 3.336637 4.129147 4.370793 3.062339 3.102607 3.108673 0.000000 2.875285 3.627516 7.858090 4.469083 4.289514 5.674775 4.240873 1.403599 4.130270 3.353813 0.000000 2.891482 6.506108 3.627920 5.469611 6.114089 7.479411 4.158009 3.347738 1.403896 4.178120 4.278363 0.000000 2.861887 3.625446 7.092229 4.157416 3.933443 5.949530 3.526848 1.405770 3.653330 4.407506 2.408696 3.594597 0.000000 2.856915 8.304342 3.626115 4.779314 5.863416 6.626872 3.468026 4.402157 1.406497 3.627425 5.420296 2.408824 4.963081 0.000000 4.184410 2.363436 8.781993 5.523989 5.063471 6.600891 5.386115 2.441879 5.304230 4.733890 1.395661 5.198602 2.793461 6.656946 0.000000 4.197274 7.593372 2.363745 6.678252 7.401677 8.711939 5.293413 4.730381 2.442234 5.342616 5.612613 1.395460 4.848953 2.793210 6.452742 0.000000 4.173642 2.363817 8.094784 5.271230 4.761797 6.840142 4.836506 2.442490 4.936249 5.536966 2.794783 4.644539 1.393255 6.284408 2.433933 5.792013 0.000000 4.172478 9.195019 2.363888 6.118586 7.192561 7.982990 4.763879 5.533719 2.443674 4.918725 6.532897 2.794822 5.944141 1.393766 7.687059 2.433379 7.186117 0.000000 3.670112 8.107327 8.943112 1.340999 2.205464 1.331143 2.521479 4.688066 5.155076 3.519112 5.299811 6.407230 5.393770 5.356096 6.405249 7.569972 6.482835 6.693073 0.000000 4.658220 1.365947 8.856265 5.830678 5.238388 7.101465 5.591924 2.777682 5.598610 5.629706 2.382171 5.317335 2.381148 6.987274 1.383588 6.498584 1.385542 7.935729 6.893193 0.000000 4.664853 8.847582 1.365883 6.915274 7.833125 8.894025 5.503897 5.627510 2.779180 5.610290 6.574641 2.382727 5.858763 2.381708 7.561915 1.383760 6.940035 1.385313 7.654199 7.688812 0.000000 4.503313 7.123269 10.253695 2.096996 1.324521 1.358962 3.505582 4.688635 6.246777 4.623739 5.065418 7.255596 5.128515 6.814249 5.792186 8.552435 5.847554 8.176113 2.098300 6.121455 8.919422 0.000000 2.528566 6.651007 6.824691 2.081353 2.649017 4.239884 1.091184 3.235319 3.331144 4.016192 4.520797 4.199113 3.198797 3.859321 5.483987 5.272821 4.444138 5.002600 3.304776 5.414282 5.575734 3.860036 0.000000 2.498375 7.937986 6.477168 2.068192 3.306792 3.938696 1.092191 4.025372 3.108977 3.341995 5.154458 4.374076 4.486175 3.068414 6.370013 5.316269 5.835031 4.293957 2.668858 6.617444 5.245859 4.144949 1.760569 0.000000 2.471223 7.998686 6.757932 3.546218 4.588333 4.462830 3.232479 4.041750 3.290754 1.094414 4.431861 4.525635 5.254883 3.360146 5.818593 5.519513 6.472341 4.601588 3.460633 6.669139 5.513122 4.988274 4.268900 3.145602 0.000000 2.488347 6.875927 6.853486 4.380158 5.052571 5.340235 4.029824 3.341143 3.350501 1.093640 3.270422 4.159055 4.710903 3.948396 4.583586 5.248493 5.710680 5.080940 4.580153 5.619170 5.603260 5.539204 4.899704 4.324860 1.770172 0.000000 2.487411 6.839854 7.981466 3.055676 3.634883 3.615881 3.273816 3.318017 4.057320 1.094117 3.339915 5.099118 4.615957 4.622838 4.621731 6.335327 5.621916 5.953792 3.040893 5.585265 6.658944 3.879217 4.235315 3.694501 1.771328 1.773889 0.000000 3.009431 4.493553 8.049251 4.615248 4.588106 5.556971 4.502544 2.164118 4.314531 2.836414 1.084464 4.626701 3.400253 5.468853 2.134210 5.925827 3.879064 6.610118 5.201287 3.358958 6.765947 5.161784 5.009164 5.300989 3.921989 2.548731 2.742415 0.000000 3.029737 5.499396 4.494971 5.605951 6.021620 7.578977 4.422579 2.827275 2.162680 4.383788 3.630861 1.084351 2.918733 3.399520 4.348812 2.135351 3.767014 3.879021 6.638701 4.371797 3.360167 7.185659 4.371618 4.875152 4.959195 4.283387 5.172298 4.137000 0.000000 2.984877 4.492271 6.654245 4.058980 3.975134 6.048316 3.214382 2.166224 3.458123 4.761422 3.400350 3.429693 1.085263 4.625287 3.878549 4.561351 2.132501 5.525004 5.369855 3.359105 5.461773 5.271229 2.610315 4.068302 5.443827 5.202332 5.067654 4.311513 2.960202 0.000000 2.973179 8.828364 4.491939 4.334760 5.560328 5.995537 3.187973 4.758085 2.168001 3.396647 5.746795 3.401394 5.431681 1.085442 7.062580 3.878445 6.803978 2.132009 4.686908 7.477686 3.358981 6.368120 3.772851 2.528630 2.855637 3.911562 4.299057 5.687628 4.311694 5.101321 0.000000 5.047014 2.593713 9.587516 6.324144 5.820121 7.150918 6.307174 3.431029 6.183146 5.291031 2.171760 6.067165 3.876361 7.507826 1.083140 7.279629 3.405982 8.528511 7.075633 2.143200 8.392292 6.378224 6.485566 7.272968 6.383892 4.998565 5.079669 2.480134 5.216582 4.961291 7.889156 0.000000 5.062623 7.607370 2.594193 7.578448 8.195215 9.630904 6.210068 5.288047 3.431133 6.233937 6.066080 2.171188 5.245363 3.876205 6.717942 1.083224 5.977845 3.405622 8.531926 6.649458 2.143403 9.380718 6.095635 6.313750 6.496726 6.044503 7.198140 6.449888 2.481346 4.997761 4.961270 7.500208 0.000000 5.031839 2.593379 8.457057 5.932668 5.353373 7.536473 5.467861 3.432118 5.622014 6.520600 3.877650 5.217218 2.170183 6.920456 3.405575 6.226000 1.083112 7.722360 7.199263 2.144825 7.387137 6.466603 4.888506 6.435189 7.409731 6.738883 6.621181 4.961767 4.348321 2.478765 7.479208 4.283670 6.302765 0.000000 5.026666 10.257332 2.593998 6.695273 7.860737 8.445956 5.402803 6.517847 3.433092 5.586556 7.515278 3.877810 6.951585 2.170283 8.709832 3.405444 8.221183 1.083219 7.125903 8.985435 2.144905 8.770339 5.680514 4.750583 5.084965 5.787501 6.600364 7.530531 4.961864 6.487569 2.477044 9.540210 4.283874 8.744651 0.000000 3.877178 8.909594 8.635209 2.127250 3.232123 2.156927 2.839474 5.225920 5.100946 3.475251 5.865868 6.449598 6.028288 5.033339 7.081319 7.498898 7.216411 6.308008 1.078385 7.643619 7.401048 3.155331 3.742486 2.581001 3.082671 4.523009 3.181432 5.653744 6.838628 5.949978 4.204902 7.743383 8.518185 7.960298 6.604271 0.000000 5.386767 7.102274 11.208785 3.136526 2.102131 2.151680 4.492551 5.281501 7.169746 5.495042 5.487319 8.092299 5.612966 7.822643 5.992161 9.418507 6.108539 9.184065 3.141232 6.262690 9.868137 1.078870 4.727874 5.190589 5.943452 6.328203 4.666354 5.619213 7.918093 5.836554 7.419754 6.473210 10.194555 6.661831 9.810978 4.169921 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2868493 0.1817981 0.1224091 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= 1.02D-06 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 595 595 595 595 595 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52335296207 -1272.52335296 1 1.268058721839e+03 -6.650356278690e+03 2.277227102956e+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. PT741.100S Thu Jul 29 04:23:34 2021 GINC-BELVIS28 PAULAPLA 29-Jul-2021 0 Wavefunction flusilazole CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.523353 RMSD=3.893e-09 Dipole=-1.3360191,-0.7355419,0.6951763 Quadrupole=5.8255072,-16.9129594,11.0874522,-7.8369756,3.9858528,5.1321219 PG=C01 [X(C16H15F2N3Si1)] 0 -0.427433556 0.354933031 0.5572772034 0 5.1834604673 -0.8746889496 -1.2583039636 0 -3.7705383434 -4.6548931513 0.8643319589 0 -0.7904509642 2.8491515003 -0.72070423 0 0.3566876082 3.2175269205 -1.3526638518 0 -0.4737667926 4.9477681023 -0.1574661726 0 -1.2820736927 1.4720767775 -0.7435428043 0 1.3288534907 -0.0240855269 0.0019089998 0 -1.4510899552 -1.2274417924 0.631339874 0 -0.4471555297 1.2644448084 2.1954572381 0 2.4270377325 0.1762041819 0.8527699812 0 -0.8865472842 -2.4970546955 0.4305933453 0 1.5753617146 -0.5218331035 -1.2894736853 0 -2.8271610909 -1.1539799232 0.9128786812 0 3.729789705 -0.1064875058 0.4395004058 0 -1.6573892075 -3.6577712987 0.5070662294 0 2.8668798564 -0.8118089394 -1.7242784928 0 -3.6169296588 -2.2995482596 0.9936486786 0 -1.2602899402 3.8841336394 -0.0091275084 0 3.9129659776 -0.5946760587 -0.8420746966 0 -3.0060031529 -3.5256453416 0.7873786147 0 0.4969013632 4.4828874816 -0.9872055014 0 -1.1547311311 1.0792616538 -1.7535736377 0 -2.3541874705 1.5079439146 -0.5381976241 0 -1.4781451198 1.4928512581 2.4829172234 0 -0.0009521822 0.6595046138 2.9898113763 0 0.1037095928 2.2074934032 2.1298934799 0 2.2795435976 0.560816766 1.8559548258 0 0.170618056 -2.5948191849 0.2100015771 0 0.7531541476 -0.688031469 -1.9780587436 0 -3.3036327424 -0.1922476279 1.0748338359 0 4.5818836546 0.0468536793 1.0903577564 0 -1.2270937551 -4.6399990738 0.353933883 0 3.0640192259 -1.1942912721 -2.7182476309 0 -4.6771412949 -2.2491795219 1.2099280963 0 -2.1588324193 3.8239456279 0.5840947876 0 1.3213176382 5.0851889556 -1.3358181151 Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF63/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flusilazole CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1832.5714211536 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 -0.0354237566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.024154 0.000000 6.030671 9.948348 0.000000 2.825977 7.060001 8.228241 0.000000 3.529471 6.328734 9.161008 1.360515 0.000000 4.648348 8.192501 10.204111 2.195841 2.260948 0.000000 1.915869 6.897494 6.805695 1.462378 2.470458 3.616252 0.000000 1.880594 4.143629 6.942042 3.642679 3.645274 5.290952 3.100184 0.000000 1.886072 6.907420 4.145063 4.345467 5.192502 6.301634 3.034183 3.093919 0.000000 1.873829 6.943212 6.917755 3.336637 4.129147 4.370793 3.062339 3.102607 3.108673 0.000000 2.875285 3.627516 7.858090 4.469083 4.289514 5.674775 4.240873 1.403599 4.130270 3.353813 0.000000 2.891482 6.506108 3.627920 5.469611 6.114089 7.479411 4.158009 3.347738 1.403896 4.178120 4.278363 0.000000 2.861887 3.625446 7.092229 4.157416 3.933443 5.949530 3.526848 1.405770 3.653330 4.407506 2.408696 3.594597 0.000000 2.856915 8.304342 3.626115 4.779314 5.863416 6.626872 3.468026 4.402157 1.406497 3.627425 5.420296 2.408824 4.963081 0.000000 4.184410 2.363436 8.781993 5.523989 5.063471 6.600891 5.386115 2.441879 5.304230 4.733890 1.395661 5.198602 2.793461 6.656946 0.000000 4.197274 7.593372 2.363745 6.678252 7.401677 8.711939 5.293413 4.730381 2.442234 5.342616 5.612613 1.395460 4.848953 2.793210 6.452742 0.000000 4.173642 2.363817 8.094784 5.271230 4.761797 6.840142 4.836506 2.442490 4.936249 5.536966 2.794783 4.644539 1.393255 6.284408 2.433933 5.792013 0.000000 4.172478 9.195019 2.363888 6.118586 7.192561 7.982990 4.763879 5.533719 2.443674 4.918725 6.532897 2.794822 5.944141 1.393766 7.687059 2.433379 7.186117 0.000000 3.670112 8.107327 8.943112 1.340999 2.205464 1.331143 2.521479 4.688066 5.155076 3.519112 5.299811 6.407230 5.393770 5.356096 6.405249 7.569972 6.482835 6.693073 0.000000 4.658220 1.365947 8.856265 5.830678 5.238388 7.101465 5.591924 2.777682 5.598610 5.629706 2.382171 5.317335 2.381148 6.987274 1.383588 6.498584 1.385542 7.935729 6.893193 0.000000 4.664853 8.847582 1.365883 6.915274 7.833125 8.894025 5.503897 5.627510 2.779180 5.610290 6.574641 2.382727 5.858763 2.381708 7.561915 1.383760 6.940035 1.385313 7.654199 7.688812 0.000000 4.503313 7.123269 10.253695 2.096996 1.324521 1.358962 3.505582 4.688635 6.246777 4.623739 5.065418 7.255596 5.128515 6.814249 5.792186 8.552435 5.847554 8.176113 2.098300 6.121455 8.919422 0.000000 2.528566 6.651007 6.824691 2.081353 2.649017 4.239884 1.091184 3.235319 3.331144 4.016192 4.520797 4.199113 3.198797 3.859321 5.483987 5.272821 4.444138 5.002600 3.304776 5.414282 5.575734 3.860036 0.000000 2.498375 7.937986 6.477168 2.068192 3.306792 3.938696 1.092191 4.025372 3.108977 3.341995 5.154458 4.374076 4.486175 3.068414 6.370013 5.316269 5.835031 4.293957 2.668858 6.617444 5.245859 4.144949 1.760569 0.000000 2.471223 7.998686 6.757932 3.546218 4.588333 4.462830 3.232479 4.041750 3.290754 1.094414 4.431861 4.525635 5.254883 3.360146 5.818593 5.519513 6.472341 4.601588 3.460633 6.669139 5.513122 4.988274 4.268900 3.145602 0.000000 2.488347 6.875927 6.853486 4.380158 5.052571 5.340235 4.029824 3.341143 3.350501 1.093640 3.270422 4.159055 4.710903 3.948396 4.583586 5.248493 5.710680 5.080940 4.580153 5.619170 5.603260 5.539204 4.899704 4.324860 1.770172 0.000000 2.487411 6.839854 7.981466 3.055676 3.634883 3.615881 3.273816 3.318017 4.057320 1.094117 3.339915 5.099118 4.615957 4.622838 4.621731 6.335327 5.621916 5.953792 3.040893 5.585265 6.658944 3.879217 4.235315 3.694501 1.771328 1.773889 0.000000 3.009431 4.493553 8.049251 4.615248 4.588106 5.556971 4.502544 2.164118 4.314531 2.836414 1.084464 4.626701 3.400253 5.468853 2.134210 5.925827 3.879064 6.610118 5.201287 3.358958 6.765947 5.161784 5.009164 5.300989 3.921989 2.548731 2.742415 0.000000 3.029737 5.499396 4.494971 5.605951 6.021620 7.578977 4.422579 2.827275 2.162680 4.383788 3.630861 1.084351 2.918733 3.399520 4.348812 2.135351 3.767014 3.879021 6.638701 4.371797 3.360167 7.185659 4.371618 4.875152 4.959195 4.283387 5.172298 4.137000 0.000000 2.984877 4.492271 6.654245 4.058980 3.975134 6.048316 3.214382 2.166224 3.458123 4.761422 3.400350 3.429693 1.085263 4.625287 3.878549 4.561351 2.132501 5.525004 5.369855 3.359105 5.461773 5.271229 2.610315 4.068302 5.443827 5.202332 5.067654 4.311513 2.960202 0.000000 2.973179 8.828364 4.491939 4.334760 5.560328 5.995537 3.187973 4.758085 2.168001 3.396647 5.746795 3.401394 5.431681 1.085442 7.062580 3.878445 6.803978 2.132009 4.686908 7.477686 3.358981 6.368120 3.772851 2.528630 2.855637 3.911562 4.299057 5.687628 4.311694 5.101321 0.000000 5.047014 2.593713 9.587516 6.324144 5.820121 7.150918 6.307174 3.431029 6.183146 5.291031 2.171760 6.067165 3.876361 7.507826 1.083140 7.279629 3.405982 8.528511 7.075633 2.143200 8.392292 6.378224 6.485566 7.272968 6.383892 4.998565 5.079669 2.480134 5.216582 4.961291 7.889156 0.000000 5.062623 7.607370 2.594193 7.578448 8.195215 9.630904 6.210068 5.288047 3.431133 6.233937 6.066080 2.171188 5.245363 3.876205 6.717942 1.083224 5.977845 3.405622 8.531926 6.649458 2.143403 9.380718 6.095635 6.313750 6.496726 6.044503 7.198140 6.449888 2.481346 4.997761 4.961270 7.500208 0.000000 5.031839 2.593379 8.457057 5.932668 5.353373 7.536473 5.467861 3.432118 5.622014 6.520600 3.877650 5.217218 2.170183 6.920456 3.405575 6.226000 1.083112 7.722360 7.199263 2.144825 7.387137 6.466603 4.888506 6.435189 7.409731 6.738883 6.621181 4.961767 4.348321 2.478765 7.479208 4.283670 6.302765 0.000000 5.026666 10.257332 2.593998 6.695273 7.860737 8.445956 5.402803 6.517847 3.433092 5.586556 7.515278 3.877810 6.951585 2.170283 8.709832 3.405444 8.221183 1.083219 7.125903 8.985435 2.144905 8.770339 5.680514 4.750583 5.084965 5.787501 6.600364 7.530531 4.961864 6.487569 2.477044 9.540210 4.283874 8.744651 0.000000 3.877178 8.909594 8.635209 2.127250 3.232123 2.156927 2.839474 5.225920 5.100946 3.475251 5.865868 6.449598 6.028288 5.033339 7.081319 7.498898 7.216411 6.308008 1.078385 7.643619 7.401048 3.155331 3.742486 2.581001 3.082671 4.523009 3.181432 5.653744 6.838628 5.949978 4.204902 7.743383 8.518185 7.960298 6.604271 0.000000 5.386767 7.102274 11.208785 3.136526 2.102131 2.151680 4.492551 5.281501 7.169746 5.495042 5.487319 8.092299 5.612966 7.822643 5.992161 9.418507 6.108539 9.184065 3.141232 6.262690 9.868137 1.078870 4.727874 5.190589 5.943452 6.328203 4.666354 5.619213 7.918093 5.836554 7.419754 6.473210 10.194555 6.661831 9.810978 4.169921 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2868493 0.1817981 0.1224091 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= 1.02D-06 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 595 595 595 595 595 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52335296207 -1272.52335296 1 1.268058721839e+03 -6.650356278690e+03 2.277227102956e+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 5.1513 240.69 0.0081 0.000 78 83 0.16356 79 84 0.18452 80 84 0.16598 80 85 0.17930 81 86 -0.20536 82 83 0.51249 82 84 0.14425 82 85 -0.15747 -1272.33404799 2 Singlet-A 5.1963 238.60 0.0059 0.000 78 85 -0.11090 78 86 -0.10730 79 84 0.15314 79 85 0.14339 80 83 -0.21063 80 84 0.12983 80 85 -0.19443 81 83 0.40731 81 84 0.13334 81 85 -0.12992 82 85 0.18579 82 86 -0.28216 3 Singlet-A 5.4444 227.73 0.0926 0.000 78 83 -0.17967 81 86 0.22038 82 83 0.42342 82 84 -0.30264 82 85 0.31512 4 Singlet-A 5.4950 225.63 0.0632 0.000 81 84 -0.15370 82 84 0.52279 82 85 0.37558 82 86 0.15536 5 Singlet-A 5.5893 221.82 0.0516 0.000 80 83 0.13742 81 83 0.45501 81 85 0.10723 81 86 -0.12106 82 84 -0.18761 82 86 0.43995 6 Singlet-A 5.6373 219.94 0.0357 0.000 78 83 0.16234 79 85 -0.11194 80 85 0.14163 81 83 -0.15367 81 84 0.12712 81 85 0.21791 81 86 -0.33289 82 83 -0.16330 82 84 -0.16464 82 85 0.38979 82 86 -0.14383 7 Singlet-A 5.7088 217.18 0.0705 0.000 80 83 -0.23307 81 83 -0.13400 81 84 0.45493 81 85 -0.31025 82 86 0.29891 8 Singlet-A 5.7954 213.94 0.0565 0.000 78 83 0.17387 79 83 -0.14334 79 84 -0.12655 79 85 0.10259 80 85 -0.12406 81 84 0.33700 81 85 0.44887 81 86 0.22460 82 85 -0.10059 9 Singlet-A 5.8827 210.76 0.0134 0.000 78 83 0.33121 79 83 0.52596 80 83 -0.19298 80 85 0.10165 81 86 0.20834 10 Singlet-A 5.9621 207.95 0.1557 0.000 78 84 -0.22611 78 85 -0.27174 79 83 0.19678 79 86 0.14338 80 83 0.47967 81 84 0.17948 81 85 -0.11407 PT34965.100S Thu Jul 29 05:00:07 2021 GINC-BELVIS28 PAULAPLA 29-Jul-2021 0 Electronic spectrum flusilazole CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.523353 RMSD=3.521e-09 PG=C01 [X(C16H15F2N3Si1)] 0 -0.427433556 0.354933031 0.5572772034 0 5.1834604673 -0.8746889496 -1.2583039636 0 -3.7705383434 -4.6548931513 0.8643319589 0 -0.7904509642 2.8491515003 -0.72070423 0 0.3566876082 3.2175269205 -1.3526638518 0 -0.4737667926 4.9477681023 -0.1574661726 0 -1.2820736927 1.4720767775 -0.7435428043 0 1.3288534907 -0.0240855269 0.0019089998 0 -1.4510899552 -1.2274417924 0.631339874 0 -0.4471555297 1.2644448084 2.1954572381 0 2.4270377325 0.1762041819 0.8527699812 0 -0.8865472842 -2.4970546955 0.4305933453 0 1.5753617146 -0.5218331035 -1.2894736853 0 -2.8271610909 -1.1539799232 0.9128786812 0 3.729789705 -0.1064875058 0.4395004058 0 -1.6573892075 -3.6577712987 0.5070662294 0 2.8668798564 -0.8118089394 -1.7242784928 0 -3.6169296588 -2.2995482596 0.9936486786 0 -1.2602899402 3.8841336394 -0.0091275084 0 3.9129659776 -0.5946760587 -0.8420746966 0 -3.0060031529 -3.5256453416 0.7873786147 0 0.4969013632 4.4828874816 -0.9872055014 0 -1.1547311311 1.0792616538 -1.7535736377 0 -2.3541874705 1.5079439146 -0.5381976241 0 -1.4781451198 1.4928512581 2.4829172234 0 -0.0009521822 0.6595046138 2.9898113763 0 0.1037095928 2.2074934032 2.1298934799 0 2.2795435976 0.560816766 1.8559548258 0 0.170618056 -2.5948191849 0.2100015771 0 0.7531541476 -0.688031469 -1.9780587436 0 -3.3036327424 -0.1922476279 1.0748338359 0 4.5818836546 0.0468536793 1.0903577564 0 -1.2270937551 -4.6399990738 0.353933883 0 3.0640192259 -1.1942912721 -2.7182476309 0 -4.6771412949 -2.2491795219 1.2099280963 0 -2.1588324193 3.8239456279 0.5840947876 0 1.3213176382 5.0851889556 -1.3358181151 Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF63/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flusilazole CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1133 A 1001 A 1001 1455 1133 82 82 1832.5714211536 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 -0.0354237566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.024154 0.000000 6.030671 9.948348 0.000000 2.825977 7.060001 8.228241 0.000000 3.529471 6.328734 9.161008 1.360515 0.000000 4.648348 8.192501 10.204111 2.195841 2.260948 0.000000 1.915869 6.897494 6.805695 1.462378 2.470458 3.616252 0.000000 1.880594 4.143629 6.942042 3.642679 3.645274 5.290952 3.100184 0.000000 1.886072 6.907420 4.145063 4.345467 5.192502 6.301634 3.034183 3.093919 0.000000 1.873829 6.943212 6.917755 3.336637 4.129147 4.370793 3.062339 3.102607 3.108673 0.000000 2.875285 3.627516 7.858090 4.469083 4.289514 5.674775 4.240873 1.403599 4.130270 3.353813 0.000000 2.891482 6.506108 3.627920 5.469611 6.114089 7.479411 4.158009 3.347738 1.403896 4.178120 4.278363 0.000000 2.861887 3.625446 7.092229 4.157416 3.933443 5.949530 3.526848 1.405770 3.653330 4.407506 2.408696 3.594597 0.000000 2.856915 8.304342 3.626115 4.779314 5.863416 6.626872 3.468026 4.402157 1.406497 3.627425 5.420296 2.408824 4.963081 0.000000 4.184410 2.363436 8.781993 5.523989 5.063471 6.600891 5.386115 2.441879 5.304230 4.733890 1.395661 5.198602 2.793461 6.656946 0.000000 4.197274 7.593372 2.363745 6.678252 7.401677 8.711939 5.293413 4.730381 2.442234 5.342616 5.612613 1.395460 4.848953 2.793210 6.452742 0.000000 4.173642 2.363817 8.094784 5.271230 4.761797 6.840142 4.836506 2.442490 4.936249 5.536966 2.794783 4.644539 1.393255 6.284408 2.433933 5.792013 0.000000 4.172478 9.195019 2.363888 6.118586 7.192561 7.982990 4.763879 5.533719 2.443674 4.918725 6.532897 2.794822 5.944141 1.393766 7.687059 2.433379 7.186117 0.000000 3.670112 8.107327 8.943112 1.340999 2.205464 1.331143 2.521479 4.688066 5.155076 3.519112 5.299811 6.407230 5.393770 5.356096 6.405249 7.569972 6.482835 6.693073 0.000000 4.658220 1.365947 8.856265 5.830678 5.238388 7.101465 5.591924 2.777682 5.598610 5.629706 2.382171 5.317335 2.381148 6.987274 1.383588 6.498584 1.385542 7.935729 6.893193 0.000000 4.664853 8.847582 1.365883 6.915274 7.833125 8.894025 5.503897 5.627510 2.779180 5.610290 6.574641 2.382727 5.858763 2.381708 7.561915 1.383760 6.940035 1.385313 7.654199 7.688812 0.000000 4.503313 7.123269 10.253695 2.096996 1.324521 1.358962 3.505582 4.688635 6.246777 4.623739 5.065418 7.255596 5.128515 6.814249 5.792186 8.552435 5.847554 8.176113 2.098300 6.121455 8.919422 0.000000 2.528566 6.651007 6.824691 2.081353 2.649017 4.239884 1.091184 3.235319 3.331144 4.016192 4.520797 4.199113 3.198797 3.859321 5.483987 5.272821 4.444138 5.002600 3.304776 5.414282 5.575734 3.860036 0.000000 2.498375 7.937986 6.477168 2.068192 3.306792 3.938696 1.092191 4.025372 3.108977 3.341995 5.154458 4.374076 4.486175 3.068414 6.370013 5.316269 5.835031 4.293957 2.668858 6.617444 5.245859 4.144949 1.760569 0.000000 2.471223 7.998686 6.757932 3.546218 4.588333 4.462830 3.232479 4.041750 3.290754 1.094414 4.431861 4.525635 5.254883 3.360146 5.818593 5.519513 6.472341 4.601588 3.460633 6.669139 5.513122 4.988274 4.268900 3.145602 0.000000 2.488347 6.875927 6.853486 4.380158 5.052571 5.340235 4.029824 3.341143 3.350501 1.093640 3.270422 4.159055 4.710903 3.948396 4.583586 5.248493 5.710680 5.080940 4.580153 5.619170 5.603260 5.539204 4.899704 4.324860 1.770172 0.000000 2.487411 6.839854 7.981466 3.055676 3.634883 3.615881 3.273816 3.318017 4.057320 1.094117 3.339915 5.099118 4.615957 4.622838 4.621731 6.335327 5.621916 5.953792 3.040893 5.585265 6.658944 3.879217 4.235315 3.694501 1.771328 1.773889 0.000000 3.009431 4.493553 8.049251 4.615248 4.588106 5.556971 4.502544 2.164118 4.314531 2.836414 1.084464 4.626701 3.400253 5.468853 2.134210 5.925827 3.879064 6.610118 5.201287 3.358958 6.765947 5.161784 5.009164 5.300989 3.921989 2.548731 2.742415 0.000000 3.029737 5.499396 4.494971 5.605951 6.021620 7.578977 4.422579 2.827275 2.162680 4.383788 3.630861 1.084351 2.918733 3.399520 4.348812 2.135351 3.767014 3.879021 6.638701 4.371797 3.360167 7.185659 4.371618 4.875152 4.959195 4.283387 5.172298 4.137000 0.000000 2.984877 4.492271 6.654245 4.058980 3.975134 6.048316 3.214382 2.166224 3.458123 4.761422 3.400350 3.429693 1.085263 4.625287 3.878549 4.561351 2.132501 5.525004 5.369855 3.359105 5.461773 5.271229 2.610315 4.068302 5.443827 5.202332 5.067654 4.311513 2.960202 0.000000 2.973179 8.828364 4.491939 4.334760 5.560328 5.995537 3.187973 4.758085 2.168001 3.396647 5.746795 3.401394 5.431681 1.085442 7.062580 3.878445 6.803978 2.132009 4.686908 7.477686 3.358981 6.368120 3.772851 2.528630 2.855637 3.911562 4.299057 5.687628 4.311694 5.101321 0.000000 5.047014 2.593713 9.587516 6.324144 5.820121 7.150918 6.307174 3.431029 6.183146 5.291031 2.171760 6.067165 3.876361 7.507826 1.083140 7.279629 3.405982 8.528511 7.075633 2.143200 8.392292 6.378224 6.485566 7.272968 6.383892 4.998565 5.079669 2.480134 5.216582 4.961291 7.889156 0.000000 5.062623 7.607370 2.594193 7.578448 8.195215 9.630904 6.210068 5.288047 3.431133 6.233937 6.066080 2.171188 5.245363 3.876205 6.717942 1.083224 5.977845 3.405622 8.531926 6.649458 2.143403 9.380718 6.095635 6.313750 6.496726 6.044503 7.198140 6.449888 2.481346 4.997761 4.961270 7.500208 0.000000 5.031839 2.593379 8.457057 5.932668 5.353373 7.536473 5.467861 3.432118 5.622014 6.520600 3.877650 5.217218 2.170183 6.920456 3.405575 6.226000 1.083112 7.722360 7.199263 2.144825 7.387137 6.466603 4.888506 6.435189 7.409731 6.738883 6.621181 4.961767 4.348321 2.478765 7.479208 4.283670 6.302765 0.000000 5.026666 10.257332 2.593998 6.695273 7.860737 8.445956 5.402803 6.517847 3.433092 5.586556 7.515278 3.877810 6.951585 2.170283 8.709832 3.405444 8.221183 1.083219 7.125903 8.985435 2.144905 8.770339 5.680514 4.750583 5.084965 5.787501 6.600364 7.530531 4.961864 6.487569 2.477044 9.540210 4.283874 8.744651 0.000000 3.877178 8.909594 8.635209 2.127250 3.232123 2.156927 2.839474 5.225920 5.100946 3.475251 5.865868 6.449598 6.028288 5.033339 7.081319 7.498898 7.216411 6.308008 1.078385 7.643619 7.401048 3.155331 3.742486 2.581001 3.082671 4.523009 3.181432 5.653744 6.838628 5.949978 4.204902 7.743383 8.518185 7.960298 6.604271 0.000000 5.386767 7.102274 11.208785 3.136526 2.102131 2.151680 4.492551 5.281501 7.169746 5.495042 5.487319 8.092299 5.612966 7.822643 5.992161 9.418507 6.108539 9.184065 3.141232 6.262690 9.868137 1.078870 4.727874 5.190589 5.943452 6.328203 4.666354 5.619213 7.918093 5.836554 7.419754 6.473210 10.194555 6.661831 9.810978 4.169921 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2868493 0.1817981 0.1224091 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= 1.12D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 9.57D-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= 1095 1095 1095 1095 1095 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52781206841 -1272.59498885811 -0.067176789700 -1272.59506002271 -0.000071164601 -1272.59532350484 -0.000263482122 -1272.59534720399 -0.000023699158 -1272.59535044162 -0.000003237629 -1272.59535082805 -0.000000386432 -1272.59535086881 -0.000000040753 -1272.59535087202 -0.000000003210 -1272.59535087196 0.000000000055 -1272.59535087223 -0.000000000266 -1272.59535087 11 1.267706930035e+03 -6.650527088405e+03 2.277677706564e+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. PT30315.100S Thu Jul 29 05:31:46 2021 GINC-BELVIS28 PAULAPLA 29-Jul-2021 0 Single Point flusilazole CONF63water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5953509 RMSD=4.825e-09 Dipole=-1.3084218,-0.7814763,0.6792564 Quadrupole=6.0889359,-16.6688612,10.5799253,-7.5005306,3.7190608,5.0053203 PG=C01 [X(C16H15F2N3Si1)] 0 -0.427433556 0.354933031 0.5572772034 0 5.1834604673 -0.8746889496 -1.2583039636 0 -3.7705383434 -4.6548931513 0.8643319589 0 -0.7904509642 2.8491515003 -0.72070423 0 0.3566876082 3.2175269205 -1.3526638518 0 -0.4737667926 4.9477681023 -0.1574661726 0 -1.2820736927 1.4720767775 -0.7435428043 0 1.3288534907 -0.0240855269 0.0019089998 0 -1.4510899552 -1.2274417924 0.631339874 0 -0.4471555297 1.2644448084 2.1954572381 0 2.4270377325 0.1762041819 0.8527699812 0 -0.8865472842 -2.4970546955 0.4305933453 0 1.5753617146 -0.5218331035 -1.2894736853 0 -2.8271610909 -1.1539799232 0.9128786812 0 3.729789705 -0.1064875058 0.4395004058 0 -1.6573892075 -3.6577712987 0.5070662294 0 2.8668798564 -0.8118089394 -1.7242784928 0 -3.6169296588 -2.2995482596 0.9936486786 0 -1.2602899402 3.8841336394 -0.0091275084 0 3.9129659776 -0.5946760587 -0.8420746966 0 -3.0060031529 -3.5256453416 0.7873786147 0 0.4969013632 4.4828874816 -0.9872055014 0 -1.1547311311 1.0792616538 -1.7535736377 0 -2.3541874705 1.5079439146 -0.5381976241 0 -1.4781451198 1.4928512581 2.4829172234 0 -0.0009521822 0.6595046138 2.9898113763 0 0.1037095928 2.2074934032 2.1298934799 0 2.2795435976 0.560816766 1.8559548258 0 0.170618056 -2.5948191849 0.2100015771 0 0.7531541476 -0.688031469 -1.9780587436 0 -3.3036327424 -0.1922476279 1.0748338359 0 4.5818836546 0.0468536793 1.0903577564 0 -1.2270937551 -4.6399990738 0.353933883 0 3.0640192259 -1.1942912721 -2.7182476309 0 -4.6771412949 -2.2491795219 1.2099280963 0 -2.1588324193 3.8239456279 0.5840947876 0 1.3213176382 5.0851889556 -1.3358181151