Gaussian 16 GINC-INDIO PAULAPLA Optimization flusilazole CONF38 gas EM64L-G16RevC.01 21-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 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-2562205/Gau-7592.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2562205/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF38/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF38 gas 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 1.9113 1.8761 1.8678 1.8785 1.335 1.3354 1.3333 1.447 1.341 1.3127 1.3117 1.347 1.0897 1.0932 1.3953 1.3974 1.3986 1.3952 1.0911 1.0907 1.0912 1.387 1.083 1.3845 1.0836 1.3853 1.0848 1.3867 1.0832 1.3806 1.0817 1.382 1.0816 1.3827 1.0818 1.3806 1.0815 1.0793 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 107.9379 108.9091 107.4154 110.3659 110.5174 111.5671 120.9683 109.6115 129.297 102.8226 102.5865 112.1873 109.717 112.077 106.5471 109.4679 106.5425 121.9082 120.5168 117.5548 121.2017 121.1205 117.6562 112.3263 111.298 110.8089 107.9429 107.3451 106.8713 121.6684 119.9478 118.3837 121.613 120.5318 117.8539 121.8658 120.2747 117.8595 121.735 120.2106 118.0544 118.6619 121.1399 120.1981 118.6213 121.0536 120.3245 118.447 121.346 120.207 118.5117 121.2559 120.2323 110.1688 123.2741 126.5571 119.2025 118.997 121.8006 119.0503 119.0869 121.8626 114.8094 121.7256 123.4649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68.2887 -173.4887 -55.3409 -51.5495 66.673 -175.1791 -172.5255 -54.303 63.8449 -134.5742 47.0998 -15.6594 166.0146 108.2292 -70.0968 64.6009 -113.6692 -53.7211 128.0088 -177.0015 4.7284 58.1919 179.3595 -61.8642 175.7102 -63.1221 55.6542 -61.0955 60.0721 178.8484 -176.6366 -0.3125 105.9525 -14.1313 -128.9699 -69.5717 170.3446 55.506 0.3443 -179.5997 176.2708 -3.6732 0.1907 -179.7554 -0.2091 179.7327 0.0076 179.9526 -178.7113 1.412 -0.3379 179.7854 178.8469 -1.2568 0.4497 -179.654 -178.2973 2.1192 0.0308 -179.5528 178.3541 -1.6783 0.0247 179.9922 0.0113 -179.8345 179.8899 0.0442 0.0302 179.7527 179.6244 -0.653 -0.2294 179.8137 179.8719 -0.085 -0.1389 179.9826 179.8929 0.0144 -179.8065 0.2256 0.0408 -179.9271 -179.9865 -0.1507 0.2889 -179.8753 179.9131 -0.1189 -0.1295 179.8385 -179.9606 0.2037 -0.0808 -179.9165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1888.3470637404 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= 1.00D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.49D-07 NBFU= 581 Berny optimization. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00259 0.00703 0.01056 0.01167 0.01684 0.01731 0.01753 0.02135 0.02156 0.02199 0.02202 0.02212 0.02217 0.02255 0.02266 0.02296 0.02301 0.02302 0.02310 0.02318 0.02323 0.02335 0.02341 0.02597 0.02614 0.03315 0.03875 0.05539 0.05611 0.05747 0.05894 0.06067 0.06351 0.06948 0.09708 0.12081 0.14030 0.15550 0.15970 0.15987 0.15996 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16023 0.16036 0.16151 0.16258 0.19017 0.19561 0.20822 0.21023 0.21490 0.21998 0.22010 0.22164 0.22986 0.23175 0.23810 0.24009 0.24648 0.24994 0.25000 0.25023 0.25631 0.34262 0.34474 0.34680 0.34724 0.34818 0.35049 0.35445 0.35602 0.35632 0.35696 0.35785 0.35796 0.35808 0.35899 0.36148 0.36401 0.39932 0.42723 0.42986 0.43136 0.43171 0.46086 0.46683 0.46708 0.47793 0.48044 0.48635 0.48684 0.48774 0.48955 0.54367 0.56836 0.58218 0.58457 0.63392 0.69265 -6.25871275e-08 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 3.62609 3.56445 3.54670 3.55334 2.55767 2.55916 2.56418 2.76255 2.55504 2.50354 2.50259 2.56991 2.06119 2.06786 2.65187 2.65679 2.65866 2.65301 2.06688 2.06601 2.06708 2.63474 2.04863 2.62965 2.04866 2.63127 2.05274 2.63428 2.04984 2.61740 2.04640 2.62022 2.04615 2.62166 2.04643 2.61761 2.04631 2.03851 2.03931 1.86420 1.90723 1.87373 1.92641 1.93654 1.95262 2.10932 1.90961 2.26141 1.79194 1.79306 1.97062 1.91969 1.93789 1.85434 1.90239 1.87471 2.13462 2.09465 2.05390 2.11217 2.11521 2.05574 1.94850 1.93618 1.92824 1.89054 1.88316 1.87473 2.12188 2.09193 2.06936 2.12072 2.10312 2.05935 2.12521 2.09922 2.05875 2.12274 2.09789 2.06255 2.06699 2.12725 2.08894 2.06650 2.12566 2.09102 2.06320 2.13066 2.08933 2.06430 2.12891 2.08997 1.92512 2.14592 2.21210 2.07602 2.07198 2.13519 2.07345 2.07338 2.13636 2.00504 2.12314 2.15500 1.15710 -3.05815 -0.98549 -0.92691 1.14103 -3.06950 -3.04794 -0.98000 1.09266 -2.19876 0.93634 -0.12720 3.00789 2.04752 -1.10057 1.02426 -2.10572 -1.02086 2.13235 3.09684 -0.03314 1.05688 -3.11585 -1.03877 3.08793 -1.08480 0.99228 -1.03545 1.07500 -3.13110 -3.07259 -0.00453 1.87375 -0.23190 -2.24717 -1.17784 2.99971 0.98443 0.00488 -3.12676 3.06457 -0.06708 0.00287 -3.13589 -0.00289 3.12829 -0.00007 3.13864 3.13065 -0.00484 -0.00459 -3.14007 -3.13092 0.00813 0.00447 -3.13967 -3.12922 0.01114 0.00114 3.14151 3.13063 -0.01003 0.00029 -3.14037 0.00119 -3.13655 3.13675 -0.00099 -0.00154 3.13567 3.14125 -0.00473 -0.00095 3.14006 -3.14005 0.00096 -0.00126 3.14155 3.13942 -0.00095 -3.13905 0.00258 -0.00122 3.14041 -3.14042 0.00052 0.00547 -3.13677 3.13893 -0.00270 -0.00209 3.13947 -3.14140 0.00085 -0.00099 3.14125 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00004 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 0.00001 0.00001 0.00001 0.00000 0.00002 -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 -0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00000 -0.00000 -0.00000 0.00000 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-0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00006 0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00001 3.62604 3.56443 3.54670 3.55336 2.55770 2.55919 2.56427 2.76251 2.55495 2.50346 2.50259 2.56990 2.06120 2.06787 2.65186 2.65678 2.65866 2.65300 2.06687 2.06601 2.06708 2.63476 2.04864 2.62966 2.04867 2.63128 2.05274 2.63430 2.04984 2.61739 2.04639 2.62021 2.04615 2.62165 2.04643 2.61760 2.04630 2.03851 2.03932 1.86427 1.90721 1.87371 1.92642 1.93658 1.95257 2.10920 1.90957 2.26158 1.79194 1.79304 1.97065 1.91959 1.93796 1.85429 1.90251 1.87464 2.13465 2.09461 2.05391 2.11216 2.11522 2.05575 1.94847 1.93620 1.92831 1.89053 1.88313 1.87470 2.12187 2.09194 2.06936 2.12072 2.10311 2.05935 2.12521 2.09921 2.05876 2.12274 2.09790 2.06255 2.06698 2.12724 2.08896 2.06649 2.12564 2.09104 2.06319 2.13064 2.08935 2.06429 2.12889 2.09000 1.92516 2.14598 2.21200 2.07600 2.07198 2.13520 2.07344 2.07338 2.13637 2.00505 2.12316 2.15497 1.15685 -3.05852 -0.98598 -0.92719 1.14063 -3.07001 -3.04812 -0.98031 1.09224 -2.19880 0.93629 -0.12723 3.00786 2.04745 -1.10065 1.02409 -2.10594 -1.02110 2.13206 3.09659 -0.03344 1.05707 -3.11569 -1.03859 3.08820 -1.08455 0.99254 -1.03519 1.07524 -3.13085 -3.07253 -0.00438 1.87424 -0.23125 -2.24648 -1.17744 3.00025 0.98503 0.00471 -3.12689 3.06447 -0.06712 0.00279 -3.13598 -0.00277 3.12836 -0.00009 3.13862 3.13063 -0.00486 -0.00460 -3.14008 -3.13091 0.00813 0.00447 -3.13967 -3.12927 0.01111 0.00115 3.14152 3.13070 -0.00996 0.00031 -3.14036 0.00119 -3.13655 3.13676 -0.00099 -0.00155 3.13565 3.14122 -0.00476 -0.00094 3.14007 -3.14004 0.00097 -0.00128 3.14153 3.13940 -0.00097 -3.13904 0.00260 -0.00121 3.14043 -3.14042 0.00053 0.00547 -3.13676 3.13892 -0.00272 -0.00210 3.13945 -3.14137 0.00087 -0.00097 3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.001145 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.990184e-08 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 1.9188 1.8862 1.8768 1.8803 1.3535 1.3542 1.3569 1.4619 1.3521 1.3248 1.3243 1.3599 1.0907 1.0943 1.4033 1.4059 1.4069 1.4039 1.0937 1.0933 1.0939 1.3942 1.0841 1.3915 1.0841 1.3924 1.0863 1.394 1.0847 1.3851 1.0829 1.3866 1.0828 1.3873 1.0829 1.3852 1.0829 1.0787 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 106.8111 109.2763 107.3565 110.3753 110.9558 111.877 120.8553 109.4126 129.5693 102.6705 102.7346 112.9083 109.9903 111.0331 106.2458 108.9987 107.413 122.305 120.0144 117.6796 121.0186 121.1928 117.7854 111.6405 110.9348 110.4798 108.32 107.8968 107.4143 121.5747 119.859 118.5654 121.5083 120.4996 117.992 121.7656 120.2765 117.9578 121.6242 120.2001 118.1756 118.4296 121.8824 119.6877 118.402 121.7911 119.8064 118.2126 122.0777 119.7097 118.2757 121.9775 119.7467 110.3014 122.9519 126.7439 118.9469 118.7158 122.3372 118.7998 118.796 122.4042 114.8802 121.6471 123.4725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 66.2969 -175.2192 -56.4647 -53.1078 65.3761 -175.8694 -174.6338 -56.1499 62.6046 -125.9794 53.6481 -7.2881 172.3394 117.3143 -63.0581 58.6858 -120.6488 -58.4908 122.1746 177.4357 -1.8989 60.5549 -178.5252 -59.5172 176.9255 -62.1546 56.8533 -59.3268 61.5931 -179.3989 -176.0464 -0.2595 107.3577 -13.2867 -128.7535 -67.4851 171.8705 56.4036 0.2797 -179.1502 175.5867 -3.8433 0.1646 -179.6735 -0.1654 179.2377 -0.004 179.8308 179.3729 -0.2771 -0.2629 -179.9128 -179.3884 0.4656 0.256 -179.89 -179.2914 0.6385 0.0652 179.995 179.3721 -0.5747 0.0167 -179.9301 0.0683 -179.7113 179.7227 -0.0569 -0.0882 179.6605 179.9803 -0.271 -0.0542 179.9121 -179.9115 0.0548 -0.0721 179.9978 179.8757 -0.0544 -179.8542 0.1479 -0.0697 179.9325 -179.9327 0.03 0.3135 -179.7238 179.8475 -0.1547 -0.1196 179.8782 -179.9887 0.0486 -0.057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0382542232 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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5.404427 1.086265 5.775307 3.873050 6.781961 2.130015 7.086075 3.948422 3.361845 7.487003 5.869860 4.095337 2.600334 4.320472 3.941547 2.891427 4.306320 5.052753 0.000000 2.997018 8.208136 4.486475 5.195307 5.512462 6.815825 4.394396 4.393710 2.163254 2.815973 4.751569 3.398537 5.550542 1.084729 6.077339 3.873700 6.726253 2.132567 6.056689 6.919625 3.361708 6.465574 4.290774 5.187773 2.638489 2.614844 3.903957 4.256848 4.311855 5.737193 0.000000 5.061292 2.587966 7.627681 6.118185 7.075612 6.056940 6.233572 3.430595 5.281973 6.226245 2.170606 5.125428 3.869669 6.170107 1.082906 5.884597 3.399792 6.822305 5.439442 2.139348 6.671445 6.984537 7.206541 6.466295 7.196235 6.027047 6.486706 2.484795 4.762184 4.955498 6.618817 0.000000 5.034579 8.301348 2.589021 4.903534 4.529030 4.760778 5.541094 5.566765 3.430564 6.537145 5.120199 2.167114 6.857906 3.871691 6.091091 1.082777 7.624231 3.400189 5.024580 7.262969 2.141843 4.417879 5.748906 6.557860 6.682634 6.719521 7.430793 4.249041 2.471083 7.443440 4.956058 6.142805 0.000000 5.031843 2.586086 10.257814 5.729100 7.064886 6.279884 5.404282 3.434496 6.512049 5.612234 3.874089 6.879051 2.170964 7.579361 3.399602 8.161882 1.082925 8.767333 5.179634 2.141622 8.994867 7.274301 6.418446 4.861855 6.622791 5.821206 5.115717 4.957922 6.351187 2.477131 7.644069 4.275997 8.647197 0.000000 5.038753 9.729555 2.586574 6.597365 6.500171 7.742140 6.225301 6.245014 3.431964 5.279667 6.174652 3.873869 7.571191 2.171325 7.415300 3.400069 8.623828 1.082860 7.354989 8.525712 2.140039 7.211961 6.037049 7.194860 5.024493 5.032886 6.372419 5.327461 4.957477 7.926585 2.479938 7.660368 4.276917 9.633607 0.000000 3.515394 5.006342 7.720386 2.139726 3.238060 2.150986 2.879406 2.937326 4.397394 5.139979 3.468714 4.146491 2.991975 5.789778 3.974982 5.373899 3.563258 6.736859 1.078732 3.991761 6.531678 3.154382 3.869788 2.905031 5.762760 5.806257 5.182297 4.001173 3.249833 3.245566 6.307526 4.762691 5.617422 4.151880 7.786263 0.000000 5.590147 8.847036 6.628876 3.133559 2.102375 2.152407 4.480299 6.183157 5.246695 7.221287 6.474338 4.355834 6.825777 6.305070 7.320905 4.755835 7.636507 6.604079 3.139069 7.838246 5.899190 1.079155 4.576800 5.132418 7.269890 7.990403 7.662378 6.310960 3.680933 6.948916 7.125118 7.791644 4.506470 8.310159 7.570001 4.167716 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3275360 0.1795856 0.1561571 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.8196345267 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 -0.0382361621 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.7542127558 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 -0.0383915387 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.8323666275 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 -0.0383970388 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.9369706645 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 -0.0384143084 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.8900709814 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 -0.0384077743 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.6413410958 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 -0.0383894050 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.2418957862 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 -0.0383738448 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.7453747076 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 -0.0383585623 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.5828552086 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 -0.0383507652 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.5226291234 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 -0.0383464423 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.4668509238 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 -0.0383409594 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.4288480452 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 -0.0383368402 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= 1.11D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.95D-07 NBFU= 581 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1271.96110984429 -1272.18063496023 -0.219525115938 -1272.45644929538 -0.275814335156 -1272.48691402060 -0.030464725221 -1272.50317010306 -0.016256082454 -1272.50384402599 -0.000673922928 -1272.50395549043 -0.000111464447 -1272.50396360247 -0.000008112033 -1272.50396416548 -0.000000563019 -1272.50396429598 -0.000000130497 -1272.50396430439 -0.000000008405 -1272.50396430496 -0.000000000576 -1272.50396430522 -0.000000000261 -1272.50396430511 0.000000000118 -1272.50396430527 -0.000000000160 -1272.50396431 15 1.268650653107e+03 -6.762341141889e+03 2.332877714959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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. 5.03278934e-01 -6.82638805e-01 1.45903233e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000426253 0.000413098 0.004573157 0.012055279 -0.002569306 -0.006447392 -0.010358032 -0.008763329 -0.004094365 0.009350165 0.000490505 0.008593316 -0.017493583 0.001714320 0.008176634 0.002164365 -0.000096357 -0.015194912 0.002095179 0.000525776 0.007596925 -0.003798068 0.000909409 0.001757335 0.003066419 0.002924041 0.000809907 0.000314050 0.000284583 0.001160282 -0.003737043 -0.004318068 -0.000522007 0.003254404 0.002516145 -0.004355808 -0.000471772 0.005069216 0.002639978 0.000721366 0.000083153 0.005837639 0.000298548 -0.004946548 -0.002547610 -0.000823960 -0.000037884 -0.005473424 0.003958382 0.003899048 0.000354289 -0.002829441 -0.002724112 0.003948338 0.017100260 -0.001098324 0.000361444 -0.006861181 0.001594314 0.003668907 0.005984970 0.004963114 0.002326763 -0.013516906 0.001001716 -0.012074333 -0.000995308 -0.000525098 0.000348295 0.001296524 -0.000056793 -0.000270708 -0.002093131 0.000419334 0.000278202 0.000312009 -0.002092404 -0.000190143 0.001526322 0.001575262 -0.000349669 -0.000936144 -0.000465187 -0.000140162 0.000365091 0.001062792 -0.000366858 -0.000110354 0.000960382 0.000475110 0.000231085 0.000118497 0.001146096 0.001309961 -0.000450783 -0.000834221 -0.001153632 -0.000947327 -0.000672960 0.001417944 -0.000115626 -0.000662631 -0.001208077 -0.001077004 -0.000187908 -0.000300567 -0.000285776 0.000615123 -0.000561376 0.000045222 -0.000282627 0.017493583 0.004586694 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.50659041533 -1272.50659442119 -0.000004005866 -1272.50659441685 0.000000004343 -1272.50659447207 -0.000000055220 -1272.50659447539 -0.000000003319 -1272.50659447640 -0.000000001017 -1272.50659447644 -0.000000000034 -1272.50659447614 0.000000000301 -1272.50659447639 -0.000000000255 -1272.50659447633 0.000000000067 -1272.50659448 10 1.268093269815e+03 -6.742037523615e+03 2.323047148119e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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) PT70481S Wed Jul 21 18:06:05 2021 4.36404801e-01 -7.53693659e-01 1.50878295e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1272.5065945 2.241E-9 1.643E-5 -6.0557188,2.0167935,4.0389253,3.0787199,1.8775928,4.8256743 C01 [X(C16H15F2N3Si1)] 0.6050223 0.0601318 1.6325628 0.000007043 0.000017477 -0.000008766 -0.000013025 0.000002887 0.000007055 0.000008700 0.000007568 0.000002915 0.000097716 -0.000028256 -0.000002534 -0.000046490 0.000022107 -0.000046066 0.000012179 -0.000009391 -0.000020648 -0.000019457 -0.000012888 -0.000031585 -0.000014318 -0.000012859 -0.000007988 0.000001729 0.000002268 0.000014458 0.000001618 0.000000593 -0.000016842 -0.000006941 0.000001627 0.000006690 0.000004885 0.000004343 0.000001366 -0.000008143 0.000010652 0.000007602 0.000011811 0.000008631 0.000007653 0.000009620 -0.000000707 -0.000003643 -0.000005498 -0.000006481 -0.000005889 0.000009084 -0.000000974 -0.000004454 -0.000009374 -0.000009365 -0.000007296 -0.000040553 0.000011427 0.000041286 0.000026845 -0.000004935 -0.000015525 -0.000020049 -0.000020084 -0.000002807 -0.000004512 -0.000004633 0.000057730 0.000001118 0.000003074 0.000002851 -0.000002786 0.000005395 0.000016938 -0.000003849 0.000000377 0.000001113 0.000002160 0.000000804 0.000006948 -0.000001980 -0.000000503 0.000012587 -0.000000583 -0.000002832 0.000000056 0.000002739 0.000005169 -0.000003738 -0.000000243 0.000001870 0.000001008 -0.000003461 -0.000000816 0.000001055 -0.000003907 -0.000001259 0.000001723 0.000003209 0.000003307 -0.000000791 -0.000002820 0.000002986 0.000003838 0.000004387 0.000001461 0.000004196 0.000003633 0.000003737 -0.000014930 -0.000000489 -0.000001775 -0.000005565 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-INDIO PAULAPLA Optimization flusilazole CONF38 gas 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 CONF38 gas 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/gas/CONF38/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 1.9188 1.8862 1.8768 1.8803 1.3535 1.3542 1.3569 1.4619 1.3521 1.3248 1.3243 1.3599 1.0907 1.0943 1.4033 1.4059 1.4069 1.4039 1.0937 1.0933 1.0939 1.3942 1.0841 1.3915 1.0841 1.3924 1.0863 1.394 1.0847 1.3851 1.0829 1.3866 1.0828 1.3873 1.0829 1.3852 1.0829 1.0787 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 106.8111 109.2763 107.3565 110.3753 110.9558 111.877 120.8553 109.4126 129.5693 102.6705 102.7346 112.9083 109.9903 111.0331 106.2458 108.9987 107.413 122.305 120.0144 117.6796 121.0186 121.1928 117.7854 111.6405 110.9348 110.4798 108.32 107.8968 107.4143 121.5747 119.859 118.5654 121.5083 120.4996 117.992 121.7656 120.2765 117.9578 121.6242 120.2001 118.1756 118.4296 121.8824 119.6877 118.402 121.7911 119.8064 118.2126 122.0777 119.7097 118.2757 121.9775 119.7467 110.3014 122.9519 126.7439 118.9469 118.7158 122.3372 118.7998 118.796 122.4042 114.8802 121.6471 123.4725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 66.2969 -175.2192 -56.4647 -53.1078 65.3761 -175.8694 -174.6338 -56.1499 62.6046 -125.9794 53.6481 -7.2881 172.3394 117.3143 -63.0581 58.6858 -120.6488 -58.4908 122.1746 177.4357 -1.8989 60.5549 -178.5252 -59.5172 176.9255 -62.1546 56.8533 -59.3268 61.5931 -179.3989 -176.0464 -0.2595 107.3577 -13.2867 -128.7535 -67.4851 171.8705 56.4036 0.2797 -179.1502 175.5867 -3.8433 0.1646 -179.6735 -0.1654 179.2377 -0.004 179.8308 179.3729 -0.2771 -0.2629 -179.9128 -179.3884 0.4656 0.256 -179.89 -179.2914 0.6385 0.0652 179.995 179.3721 -0.5747 0.0167 -179.9301 0.0683 -179.7113 179.7227 -0.0569 -0.0882 179.6605 179.9803 -0.271 -0.0542 179.9121 -179.9115 0.0548 -0.0721 179.9978 179.8757 -0.0544 -179.8542 0.1479 -0.0697 179.9325 -179.9327 0.03 0.3135 -179.7238 179.8475 -0.1547 -0.1196 179.8782 -179.9887 0.0486 -0.057 179.9803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00136 0.00245 0.00418 0.00701 0.00891 0.00975 0.01074 0.01698 0.01712 0.01754 0.01762 0.02045 0.02081 0.02213 0.02265 0.02321 0.02466 0.02505 0.02565 0.02670 0.02761 0.02858 0.02869 0.03107 0.03376 0.03406 0.03578 0.03664 0.03865 0.04026 0.04175 0.05170 0.05734 0.06769 0.07254 0.08499 0.09031 0.10241 0.10401 0.10416 0.10860 0.10883 0.10942 0.11031 0.11608 0.11686 0.11978 0.12110 0.12235 0.12820 0.13003 0.14575 0.14893 0.15855 0.17287 0.17522 0.17566 0.17651 0.18303 0.18515 0.18536 0.18929 0.21163 0.21666 0.21714 0.22606 0.23406 0.25859 0.26306 0.28796 0.28968 0.31522 0.33143 0.33310 0.33391 0.34029 0.34340 0.34793 0.35363 0.35550 0.35705 0.35766 0.35875 0.35996 0.36032 0.36575 0.36745 0.36817 0.37036 0.37380 0.40582 0.40673 0.40803 0.42366 0.42572 0.46093 0.46188 0.46291 0.46592 0.46703 0.50561 0.50948 0.50990 0.59456 Angle between quadratic step and forces= 76.46 degrees. 1 2 0.00069429 0.00000022 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.62609 3.56445 3.54670 3.55334 2.55767 2.55916 2.56418 2.76255 2.55504 2.50354 2.50259 2.56991 2.06119 2.06786 2.65187 2.65679 2.65866 2.65301 2.06688 2.06601 2.06708 2.63474 2.04863 2.62965 2.04866 2.63127 2.05274 2.63428 2.04984 2.61740 2.04640 2.62022 2.04615 2.62166 2.04643 2.61761 2.04631 2.03851 2.03931 1.86420 1.90723 1.87373 1.92641 1.93654 1.95262 2.10932 1.90961 2.26141 1.79194 1.79306 1.97062 1.91969 1.93789 1.85434 1.90239 1.87471 2.13462 2.09465 2.05390 2.11217 2.11521 2.05574 1.94850 1.93618 1.92824 1.89054 1.88316 1.87473 2.12188 2.09193 2.06936 2.12072 2.10312 2.05935 2.12521 2.09922 2.05875 2.12274 2.09789 2.06255 2.06699 2.12725 2.08894 2.06650 2.12566 2.09102 2.06320 2.13066 2.08933 2.06430 2.12891 2.08997 1.92512 2.14592 2.21210 2.07602 2.07198 2.13519 2.07345 2.07338 2.13636 2.00504 2.12314 2.15500 1.15710 -3.05815 -0.98549 -0.92691 1.14103 -3.06950 -3.04794 -0.98000 1.09266 -2.19876 0.93634 -0.12720 3.00789 2.04752 -1.10057 1.02426 -2.10572 -1.02086 2.13235 3.09684 -0.03314 1.05688 -3.11585 -1.03877 3.08793 -1.08480 0.99228 -1.03545 1.07500 -3.13110 -3.07259 -0.00453 1.87375 -0.23190 -2.24717 -1.17784 2.99971 0.98443 0.00488 -3.12676 3.06457 -0.06708 0.00287 -3.13589 -0.00289 3.12829 -0.00007 3.13864 3.13065 -0.00484 -0.00459 -3.14007 -3.13092 0.00813 0.00447 -3.13967 -3.12922 0.01114 0.00114 3.14151 3.13063 -0.01003 0.00029 -3.14037 0.00119 -3.13655 3.13675 -0.00099 -0.00154 3.13567 3.14125 -0.00473 -0.00095 3.14006 -3.14005 0.00096 -0.00126 3.14155 3.13942 -0.00095 -3.13905 0.00258 -0.00122 3.14041 -3.14042 0.00052 0.00547 -3.13677 3.13893 -0.00270 -0.00209 3.13947 -3.14140 0.00085 -0.00099 3.14125 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00004 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 0.00001 0.00001 0.00001 0.00000 0.00002 -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 -0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00003 0.00001 -0.00005 -0.00004 0.00022 -0.00008 -0.00010 -0.00012 0.00002 0.00005 0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00000 0.00002 0.00001 0.00000 0.00003 0.00001 0.00003 0.00002 0.00003 0.00000 0.00004 -0.00000 0.00002 0.00000 0.00003 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00011 0.00004 -0.00007 -0.00008 0.00019 -0.00018 -0.00022 -0.00006 0.00028 -0.00002 -0.00004 0.00014 -0.00017 0.00002 -0.00007 0.00021 -0.00015 0.00004 -0.00004 -0.00000 -0.00007 0.00010 -0.00003 -0.00019 0.00008 0.00028 -0.00007 -0.00007 -0.00004 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00004 0.00003 -0.00006 0.00003 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00004 -0.00008 0.00004 0.00007 0.00012 -0.00019 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00005 0.00005 0.00003 -0.00008 -0.00052 -0.00063 -0.00091 -0.00051 -0.00062 -0.00090 -0.00028 -0.00039 -0.00067 -0.00028 -0.00026 -0.00021 -0.00019 -0.00036 -0.00034 -0.00044 -0.00067 -0.00056 -0.00078 -0.00061 -0.00084 0.00070 0.00054 0.00072 0.00089 0.00074 0.00091 0.00080 0.00064 0.00082 0.00009 0.00013 0.00088 0.00105 0.00116 0.00086 0.00103 0.00114 -0.00013 -0.00016 -0.00012 -0.00015 -0.00009 -0.00008 0.00007 0.00011 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00020 -0.00020 0.00002 0.00002 0.00024 0.00024 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00002 -0.00009 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-0.00034 -0.00044 -0.00067 -0.00056 -0.00078 -0.00061 -0.00084 0.00070 0.00054 0.00072 0.00089 0.00074 0.00091 0.00080 0.00064 0.00082 0.00009 0.00013 0.00088 0.00105 0.00116 0.00086 0.00103 0.00114 -0.00013 -0.00016 -0.00012 -0.00015 -0.00009 -0.00008 0.00007 0.00011 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00020 -0.00020 0.00002 0.00002 0.00024 0.00024 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00002 3.62600 3.56442 3.54673 3.55335 2.55762 2.55912 2.56440 2.76246 2.55494 2.50342 2.50261 2.56995 2.06120 2.06789 2.65186 2.65681 2.65868 2.65300 2.06690 2.06602 2.06709 2.63477 2.04864 2.62967 2.04867 2.63129 2.05275 2.63432 2.04984 2.61741 2.04640 2.62024 2.04615 2.62168 2.04643 2.61762 2.04631 2.03851 2.03932 1.86432 1.90727 1.87366 1.92633 1.93673 1.95244 2.10910 1.90955 2.26169 1.79192 1.79301 1.97076 1.91952 1.93791 1.85427 1.90260 1.87456 2.13467 2.09461 2.05389 2.11210 2.11531 2.05572 1.94831 1.93626 1.92852 1.89048 1.88309 1.87469 2.12188 2.09194 2.06935 2.12074 2.10311 2.05933 2.12521 2.09922 2.05875 2.12275 2.09792 2.06252 2.06702 2.12719 2.08898 2.06652 2.12560 2.09106 2.06322 2.13060 2.08937 2.06434 2.12883 2.09002 1.92519 2.14604 2.21191 2.07603 2.07201 2.13514 2.07347 2.07341 2.13631 2.00509 2.12317 2.15493 1.15658 -3.05878 -0.98641 -0.92742 1.14041 -3.07040 -3.04821 -0.98039 1.09199 -2.19904 0.93607 -0.12741 3.00770 2.04716 -1.10091 1.02382 -2.10639 -1.02141 2.13157 3.09622 -0.03398 1.05758 -3.11531 -1.03805 3.08883 -1.08407 0.99319 -1.03465 1.07565 -3.13028 -3.07249 -0.00440 1.87463 -0.23084 -2.24601 -1.17698 3.00074 0.98557 0.00475 -3.12693 3.06444 -0.06723 0.00278 -3.13597 -0.00282 3.12839 -0.00006 3.13864 3.13065 -0.00480 -0.00461 -3.14006 -3.13093 0.00811 0.00448 -3.13967 -3.12943 0.01095 0.00116 3.14153 3.13087 -0.00979 0.00031 -3.14035 0.00120 -3.13654 3.13673 -0.00101 -0.00157 3.13564 3.14121 -0.00476 -0.00094 3.14007 -3.14004 0.00097 -0.00129 3.14152 3.13938 -0.00099 -3.13903 0.00260 -0.00121 3.14042 -3.14041 0.00054 0.00548 -3.13676 3.13891 -0.00272 -0.00211 3.13944 -3.14137 0.00087 -0.00097 3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.003195 0.000694 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.745370e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.4288480452 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 -0.0383368402 0.000000 6.027855 0.000000 6.017442 9.953373 0.000000 2.828933 6.815757 6.689601 0.000000 3.761226 8.005614 6.293835 1.356905 0.000000 4.583400 6.794651 7.107501 2.196452 2.262866 0.000000 1.918843 6.811612 6.883185 1.461877 2.452136 3.623045 0.000000 1.886224 4.141981 6.912465 3.510028 4.695866 4.600225 3.055055 0.000000 1.876832 6.929738 4.140673 3.426961 3.793945 4.742288 3.095518 3.089572 0.000000 1.880347 6.925485 6.942022 4.375154 5.232894 6.348194 3.061106 3.103307 3.112587 0.000000 2.890729 3.622364 6.521350 4.311746 5.334913 4.876299 4.186186 1.403308 3.344268 4.165229 0.000000 2.867627 6.977507 3.620300 3.321585 3.417924 3.986144 3.596036 3.601390 1.406905 4.428149 3.506443 0.000000 2.861372 3.618707 8.305208 3.998489 5.325807 5.030190 3.477447 1.405912 4.397686 3.642650 2.403918 4.911634 0.000000 2.867543 7.948480 3.620507 4.685794 4.886190 6.068989 4.173904 4.178795 1.403910 3.349411 4.358217 2.406624 5.467469 0.000000 4.196218 2.359007 7.608032 5.321161 6.390172 5.514598 5.314742 2.441750 4.723777 5.337423 1.394246 4.741242 2.787026 5.704974 0.000000 4.174802 8.000766 2.359183 4.505238 4.280396 4.841447 4.881810 4.901573 2.441750 5.550074 4.585553 1.391548 6.245446 2.789164 5.711356 0.000000 4.175821 2.358145 9.197567 5.068008 6.382234 5.652947 4.770454 2.444692 5.527303 4.935845 2.791439 5.867656 1.392406 6.599401 2.428729 7.126043 0.000000 4.177393 8.868839 2.357946 5.599130 5.536620 6.678397 5.328616 5.346001 2.442651 4.728783 5.272675 2.791290 6.697379 1.394001 6.541549 2.428942 7.746834 0.000000 3.496416 5.998293 7.153467 1.352068 2.211069 1.324315 2.546242 3.456328 4.078781 5.200129 3.991360 3.681254 3.789747 5.454582 4.717000 4.827999 4.546424 6.299761 0.000000 4.674459 1.353463 8.861759 5.616173 6.826195 5.851848 5.524666 2.788522 5.627859 5.626409 2.387690 5.765709 2.385344 6.667707 1.385066 6.868263 1.387321 7.649183 4.936531 0.000000 4.663201 8.865949 1.354249 5.493832 5.252671 6.130086 5.589510 5.612884 2.786425 5.641293 5.339064 2.386308 6.997890 2.385665 6.517615 1.386558 7.946626 1.385180 6.008708 7.709450 0.000000 4.637244 7.929274 6.560918 2.094023 1.324816 1.359936 3.496994 5.169507 4.530491 6.294514 5.559328 3.782739 5.762903 5.705896 6.425437 4.474098 6.604139 6.201540 2.096959 6.878149 5.648640 0.000000 2.510511 7.879527 6.823610 2.054009 2.478954 4.217012 1.090737 4.006196 3.339423 3.218691 5.110629 3.923870 4.481022 4.154742 6.313800 5.050183 5.810076 5.236302 3.354365 6.578689 5.586191 3.743014 0.000000 2.527169 6.617433 7.950808 2.091899 3.202596 4.041873 1.094265 3.229373 4.047596 3.290701 4.512817 4.595636 3.184438 5.099349 5.464847 5.920774 4.419745 6.326146 2.853513 5.396829 6.642617 4.120411 1.761104 0.000000 2.499773 7.989472 6.845058 4.614043 5.243284 6.701182 3.273326 4.057625 3.340499 1.093743 5.094215 4.676775 4.637423 3.303798 6.335076 5.668525 5.969478 4.593541 5.644217 6.676342 5.603989 6.427431 3.053042 3.605066 0.000000 2.489990 6.863739 6.874618 5.236785 6.088494 7.070919 4.027529 3.337912 3.347655 1.093287 4.132980 4.700081 3.964742 3.304095 5.235555 5.698746 5.102183 4.606491 5.945449 5.618862 5.629781 7.079286 4.241557 4.292350 1.772928 0.000000 2.484248 6.765438 7.999119 4.636249 5.633730 6.622919 3.246574 3.287669 4.053212 1.093854 4.512580 5.279111 3.380261 4.428756 5.512861 6.488904 4.621743 5.814243 5.381383 5.528792 6.682609 6.680399 3.486298 3.099656 1.768645 1.762841 0.000000 3.022711 4.491286 5.519412 4.487646 5.292797 4.984248 4.452561 2.158552 2.821180 4.356543 1.084089 2.821899 3.393369 3.711743 2.136502 3.705186 3.875411 4.427633 4.283287 3.365236 4.396848 5.500021 5.246181 5.002608 5.155627 4.236295 4.933177 0.000000 3.001061 6.437295 4.483340 2.728901 2.926404 2.992307 3.361228 3.358811 2.168610 4.794880 3.254523 1.084104 4.528673 3.399394 4.349168 2.127860 5.379244 3.875115 2.772050 5.274213 3.360374 3.021204 3.885916 4.266613 5.159600 5.184772 5.483557 2.777105 0.000000 2.979357 4.484246 8.826763 3.941768 5.283578 5.257002 3.186279 2.167141 4.755948 3.421820 3.397694 5.404427 1.086265 5.775307 3.873050 6.781961 2.130015 7.086075 3.948422 3.361845 7.487003 5.869860 4.095337 2.600334 4.320472 3.941547 2.891427 4.306320 5.052753 0.000000 2.997018 8.208136 4.486475 5.195307 5.512462 6.815825 4.394396 4.393710 2.163254 2.815973 4.751569 3.398537 5.550542 1.084729 6.077339 3.873700 6.726253 2.132567 6.056689 6.919625 3.361708 6.465574 4.290774 5.187773 2.638489 2.614844 3.903957 4.256848 4.311855 5.737193 0.000000 5.061292 2.587966 7.627681 6.118185 7.075612 6.056940 6.233572 3.430595 5.281973 6.226245 2.170606 5.125428 3.869669 6.170107 1.082906 5.884597 3.399792 6.822305 5.439442 2.139348 6.671445 6.984537 7.206541 6.466295 7.196235 6.027047 6.486706 2.484795 4.762184 4.955498 6.618817 0.000000 5.034579 8.301348 2.589021 4.903534 4.529030 4.760778 5.541094 5.566765 3.430564 6.537145 5.120199 2.167114 6.857906 3.871691 6.091091 1.082777 7.624231 3.400189 5.024580 7.262969 2.141843 4.417879 5.748906 6.557860 6.682634 6.719521 7.430793 4.249041 2.471083 7.443440 4.956058 6.142805 0.000000 5.031843 2.586086 10.257814 5.729100 7.064886 6.279884 5.404282 3.434496 6.512049 5.612234 3.874089 6.879051 2.170964 7.579361 3.399602 8.161882 1.082925 8.767333 5.179634 2.141622 8.994867 7.274301 6.418446 4.861855 6.622791 5.821206 5.115717 4.957922 6.351187 2.477131 7.644069 4.275997 8.647197 0.000000 5.038753 9.729555 2.586574 6.597365 6.500171 7.742140 6.225301 6.245014 3.431964 5.279667 6.174652 3.873869 7.571191 2.171325 7.415300 3.400069 8.623828 1.082860 7.354989 8.525712 2.140039 7.211961 6.037049 7.194860 5.024493 5.032886 6.372419 5.327461 4.957477 7.926585 2.479938 7.660368 4.276917 9.633607 0.000000 3.515394 5.006342 7.720386 2.139726 3.238060 2.150986 2.879406 2.937326 4.397394 5.139979 3.468714 4.146491 2.991975 5.789778 3.974982 5.373899 3.563258 6.736859 1.078732 3.991761 6.531678 3.154382 3.869788 2.905031 5.762760 5.806257 5.182297 4.001173 3.249833 3.245566 6.307526 4.762691 5.617422 4.151880 7.786263 0.000000 5.590147 8.847036 6.628876 3.133559 2.102375 2.152407 4.480299 6.183157 5.246695 7.221287 6.474338 4.355834 6.825777 6.305070 7.320905 4.755835 7.636507 6.604079 3.139069 7.838246 5.899190 1.079155 4.576800 5.132418 7.269890 7.990403 7.662378 6.310960 3.680933 6.948916 7.125118 7.791644 4.506470 8.310159 7.570001 4.167716 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3275360 0.1795856 0.1561571 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= 1.11D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.95D-07 NBFU= 581 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50659447643 -1272.50659448 1 1.268093269746e+03 -6.742037523738e+03 2.323047148310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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 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= 2760376320 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.31% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.09D-14 1.00D-09 XBig12= 2.78D+02 6.31D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 7.88D+01 1.20D+00. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 7.95D-01 7.65D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 3.97D-03 5.77D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 9.99D-06 2.30D-04. 108 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 1.49D-08 8.87D-06. 39 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.91D-11 4.93D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 2.73D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 705 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.318 8.016 188.686 3.205 -6.461 216.304 391.892 19.377 281.903 5.456 -6.232 370.337 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62155.700S Wed Jul 21 19:32:30 2021 4.36405127e-01 -7.53693415e-01 1.50878329e+00 2.63318135e+02 8.01612941e+00 1.88685977e+02 3.20486469e+00 -6.46069148e+00 2.16304321e+02 -3.5240 -0.0006 0.0008 0.0013 2.6434 4.7151 19.8597 26.1394 35.0928 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 19.8019 26.1330 35.0919 47.6641 63.5903 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-0.000046492 0.000022109 -0.000046062 0.000012185 -0.000009392 -0.000020646 -0.000019456 -0.000012886 -0.000031582 -0.000014304 -0.000012843 -0.000007981 0.000001727 0.000002264 0.000014460 0.000001619 0.000000594 -0.000016842 -0.000006953 0.000001633 0.000006692 0.000004881 0.000004346 0.000001367 -0.000008137 0.000010647 0.000007600 0.000011809 0.000008628 0.000007652 0.000009631 -0.000000710 -0.000003650 -0.000005496 -0.000006479 -0.000005889 0.000009075 -0.000000971 -0.000004446 -0.000009374 -0.000009365 -0.000007295 -0.000040550 0.000011428 0.000041283 0.000026852 -0.000004925 -0.000015522 -0.000020047 -0.000020082 -0.000002806 -0.000004513 -0.000004634 0.000057728 0.000001120 0.000003074 0.000002850 -0.000002788 0.000005394 0.000016937 -0.000003849 0.000000377 0.000001112 0.000002160 0.000000803 0.000006948 -0.000001981 -0.000000505 0.000012587 -0.000000589 -0.000002839 0.000000054 0.000002740 0.000005169 -0.000003739 -0.000000243 0.000001865 0.000001004 -0.000003460 -0.000000816 0.000001057 -0.000003907 -0.000001266 0.000001719 0.000003209 0.000003307 -0.000000792 -0.000002824 0.000002982 0.000003837 0.000004387 0.000001461 0.000004196 0.000003629 0.000003737 -0.000014930 -0.000000491 -0.000001774 -0.000005566 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 21-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 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/gas/CONF38/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flusilazole CONF38 gas 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 1878.4288480452 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 -0.0383368402 0.000000 6.027855 0.000000 6.017442 9.953373 0.000000 2.828933 6.815757 6.689601 0.000000 3.761226 8.005614 6.293835 1.356905 0.000000 4.583400 6.794651 7.107501 2.196452 2.262866 0.000000 1.918843 6.811612 6.883185 1.461877 2.452136 3.623045 0.000000 1.886224 4.141981 6.912465 3.510028 4.695866 4.600225 3.055055 0.000000 1.876832 6.929738 4.140673 3.426961 3.793945 4.742288 3.095518 3.089572 0.000000 1.880347 6.925485 6.942022 4.375154 5.232894 6.348194 3.061106 3.103307 3.112587 0.000000 2.890729 3.622364 6.521350 4.311746 5.334913 4.876299 4.186186 1.403308 3.344268 4.165229 0.000000 2.867627 6.977507 3.620300 3.321585 3.417924 3.986144 3.596036 3.601390 1.406905 4.428149 3.506443 0.000000 2.861372 3.618707 8.305208 3.998489 5.325807 5.030190 3.477447 1.405912 4.397686 3.642650 2.403918 4.911634 0.000000 2.867543 7.948480 3.620507 4.685794 4.886190 6.068989 4.173904 4.178795 1.403910 3.349411 4.358217 2.406624 5.467469 0.000000 4.196218 2.359007 7.608032 5.321161 6.390172 5.514598 5.314742 2.441750 4.723777 5.337423 1.394246 4.741242 2.787026 5.704974 0.000000 4.174802 8.000766 2.359183 4.505238 4.280396 4.841447 4.881810 4.901573 2.441750 5.550074 4.585553 1.391548 6.245446 2.789164 5.711356 0.000000 4.175821 2.358145 9.197567 5.068008 6.382234 5.652947 4.770454 2.444692 5.527303 4.935845 2.791439 5.867656 1.392406 6.599401 2.428729 7.126043 0.000000 4.177393 8.868839 2.357946 5.599130 5.536620 6.678397 5.328616 5.346001 2.442651 4.728783 5.272675 2.791290 6.697379 1.394001 6.541549 2.428942 7.746834 0.000000 3.496416 5.998293 7.153467 1.352068 2.211069 1.324315 2.546242 3.456328 4.078781 5.200129 3.991360 3.681254 3.789747 5.454582 4.717000 4.827999 4.546424 6.299761 0.000000 4.674459 1.353463 8.861759 5.616173 6.826195 5.851848 5.524666 2.788522 5.627859 5.626409 2.387690 5.765709 2.385344 6.667707 1.385066 6.868263 1.387321 7.649183 4.936531 0.000000 4.663201 8.865949 1.354249 5.493832 5.252671 6.130086 5.589510 5.612884 2.786425 5.641293 5.339064 2.386308 6.997890 2.385665 6.517615 1.386558 7.946626 1.385180 6.008708 7.709450 0.000000 4.637244 7.929274 6.560918 2.094023 1.324816 1.359936 3.496994 5.169507 4.530491 6.294514 5.559328 3.782739 5.762903 5.705896 6.425437 4.474098 6.604139 6.201540 2.096959 6.878149 5.648640 0.000000 2.510511 7.879527 6.823610 2.054009 2.478954 4.217012 1.090737 4.006196 3.339423 3.218691 5.110629 3.923870 4.481022 4.154742 6.313800 5.050183 5.810076 5.236302 3.354365 6.578689 5.586191 3.743014 0.000000 2.527169 6.617433 7.950808 2.091899 3.202596 4.041873 1.094265 3.229373 4.047596 3.290701 4.512817 4.595636 3.184438 5.099349 5.464847 5.920774 4.419745 6.326146 2.853513 5.396829 6.642617 4.120411 1.761104 0.000000 2.499773 7.989472 6.845058 4.614043 5.243284 6.701182 3.273326 4.057625 3.340499 1.093743 5.094215 4.676775 4.637423 3.303798 6.335076 5.668525 5.969478 4.593541 5.644217 6.676342 5.603989 6.427431 3.053042 3.605066 0.000000 2.489990 6.863739 6.874618 5.236785 6.088494 7.070919 4.027529 3.337912 3.347655 1.093287 4.132980 4.700081 3.964742 3.304095 5.235555 5.698746 5.102183 4.606491 5.945449 5.618862 5.629781 7.079286 4.241557 4.292350 1.772928 0.000000 2.484248 6.765438 7.999119 4.636249 5.633730 6.622919 3.246574 3.287669 4.053212 1.093854 4.512580 5.279111 3.380261 4.428756 5.512861 6.488904 4.621743 5.814243 5.381383 5.528792 6.682609 6.680399 3.486298 3.099656 1.768645 1.762841 0.000000 3.022711 4.491286 5.519412 4.487646 5.292797 4.984248 4.452561 2.158552 2.821180 4.356543 1.084089 2.821899 3.393369 3.711743 2.136502 3.705186 3.875411 4.427633 4.283287 3.365236 4.396848 5.500021 5.246181 5.002608 5.155627 4.236295 4.933177 0.000000 3.001061 6.437295 4.483340 2.728901 2.926404 2.992307 3.361228 3.358811 2.168610 4.794880 3.254523 1.084104 4.528673 3.399394 4.349168 2.127860 5.379244 3.875115 2.772050 5.274213 3.360374 3.021204 3.885916 4.266613 5.159600 5.184772 5.483557 2.777105 0.000000 2.979357 4.484246 8.826763 3.941768 5.283578 5.257002 3.186279 2.167141 4.755948 3.421820 3.397694 5.404427 1.086265 5.775307 3.873050 6.781961 2.130015 7.086075 3.948422 3.361845 7.487003 5.869860 4.095337 2.600334 4.320472 3.941547 2.891427 4.306320 5.052753 0.000000 2.997018 8.208136 4.486475 5.195307 5.512462 6.815825 4.394396 4.393710 2.163254 2.815973 4.751569 3.398537 5.550542 1.084729 6.077339 3.873700 6.726253 2.132567 6.056689 6.919625 3.361708 6.465574 4.290774 5.187773 2.638489 2.614844 3.903957 4.256848 4.311855 5.737193 0.000000 5.061292 2.587966 7.627681 6.118185 7.075612 6.056940 6.233572 3.430595 5.281973 6.226245 2.170606 5.125428 3.869669 6.170107 1.082906 5.884597 3.399792 6.822305 5.439442 2.139348 6.671445 6.984537 7.206541 6.466295 7.196235 6.027047 6.486706 2.484795 4.762184 4.955498 6.618817 0.000000 5.034579 8.301348 2.589021 4.903534 4.529030 4.760778 5.541094 5.566765 3.430564 6.537145 5.120199 2.167114 6.857906 3.871691 6.091091 1.082777 7.624231 3.400189 5.024580 7.262969 2.141843 4.417879 5.748906 6.557860 6.682634 6.719521 7.430793 4.249041 2.471083 7.443440 4.956058 6.142805 0.000000 5.031843 2.586086 10.257814 5.729100 7.064886 6.279884 5.404282 3.434496 6.512049 5.612234 3.874089 6.879051 2.170964 7.579361 3.399602 8.161882 1.082925 8.767333 5.179634 2.141622 8.994867 7.274301 6.418446 4.861855 6.622791 5.821206 5.115717 4.957922 6.351187 2.477131 7.644069 4.275997 8.647197 0.000000 5.038753 9.729555 2.586574 6.597365 6.500171 7.742140 6.225301 6.245014 3.431964 5.279667 6.174652 3.873869 7.571191 2.171325 7.415300 3.400069 8.623828 1.082860 7.354989 8.525712 2.140039 7.211961 6.037049 7.194860 5.024493 5.032886 6.372419 5.327461 4.957477 7.926585 2.479938 7.660368 4.276917 9.633607 0.000000 3.515394 5.006342 7.720386 2.139726 3.238060 2.150986 2.879406 2.937326 4.397394 5.139979 3.468714 4.146491 2.991975 5.789778 3.974982 5.373899 3.563258 6.736859 1.078732 3.991761 6.531678 3.154382 3.869788 2.905031 5.762760 5.806257 5.182297 4.001173 3.249833 3.245566 6.307526 4.762691 5.617422 4.151880 7.786263 0.000000 5.590147 8.847036 6.628876 3.133559 2.102375 2.152407 4.480299 6.183157 5.246695 7.221287 6.474338 4.355834 6.825777 6.305070 7.320905 4.755835 7.636507 6.604079 3.139069 7.838246 5.899190 1.079155 4.576800 5.132418 7.269890 7.990403 7.662378 6.310960 3.680933 6.948916 7.125118 7.791644 4.506470 8.310159 7.570001 4.167716 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3275360 0.1795856 0.1561571 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= 1.11D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.95D-07 NBFU= 581 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50659447622 -1272.50659448 1 1.268093269826e+03 -6.742037523687e+03 2.323047148180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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. PT411.900S Wed Jul 21 19:33:06 2021 GINC-INDIO PAULAPLA 21-Jul-2021 0 Wavefunction flusilazole CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5065945 RMSD=4.313e-09 Dipole=0.6050221,0.0601313,1.6325626 Quadrupole=-6.0557199,2.0167941,4.0389258,3.0787173,1.8775922,4.8256742 PG=C01 [X(C16H15F2N3Si1)] 0 0.1095322376 0.4487856091 1.459480475 0 5.2927738137 -0.6399966954 -1.4186439448 0 -4.2033442453 -3.3835767524 -0.2498191678 0 -0.757014622 2.3464319138 -0.4512519212 0 -2.048293386 2.5004170544 -0.838653354 0 -0.7000761906 2.3171522036 -2.6467708779 0 -0.4075891298 2.2287899879 0.9633672615 0 1.724681128 0.0787507893 0.5582539984 0 -1.2271141326 -0.7560450821 0.9263209881 0 0.3611055141 0.4365372584 3.3228816775 0 1.8875014322 -1.0534308372 -0.254721197 0 -1.60974632 -0.8637074918 -0.4232649091 0 2.8163258536 0.9559260182 0.6826116 0 -1.8877806525 -1.5692640238 1.8607504997 0 3.0842131867 -1.3054122265 -0.9242796346 0 -2.609537084 -1.7430108269 -0.8278022927 0 4.0210420379 0.7249355608 0.0237523819 0 -2.890743513 -2.4578745421 1.4764663674 0 0.0300959074 2.2353790637 -1.5449663979 0 4.1273280291 -0.4071708253 -0.771041095 0 -3.2301993436 -2.524057808 0.1351558056 0 -1.9597654911 2.4783321068 -2.1603235802 0 -1.2945354267 2.5289918228 1.522753721 0 0.384649224 2.947030845 1.1955408659 0 -0.5562759125 0.7029861611 3.8555077976 0 0.6841698488 -0.5496205447 3.6669740714 0 1.1362480341 1.1532855295 3.6091372142 0 1.068076388 -1.7526484505 -0.3767292085 0 -1.1287166903 -0.2564936324 -1.1816726032 0 2.7371608695 1.8443278259 1.3026485011 0 -1.6246752507 -1.5172770463 2.9118027785 0 3.2137671414 -2.1750214494 -1.5564834845 0 -2.9113631781 -1.8256809865 -1.8643700823 0 4.8645872504 1.3978870882 0.1148246825 0 -3.4039999952 -3.0877542052 2.1922911855 0 1.0975944812 2.0911564372 -1.4874407683 0 -2.8311528087 2.5843864978 -2.7880278834 Gaussian 16 21-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 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/gas/CONF38/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF38 gas 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 1878.4288480452 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 -0.0383368402 0.000000 6.027855 0.000000 6.017442 9.953373 0.000000 2.828933 6.815757 6.689601 0.000000 3.761226 8.005614 6.293835 1.356905 0.000000 4.583400 6.794651 7.107501 2.196452 2.262866 0.000000 1.918843 6.811612 6.883185 1.461877 2.452136 3.623045 0.000000 1.886224 4.141981 6.912465 3.510028 4.695866 4.600225 3.055055 0.000000 1.876832 6.929738 4.140673 3.426961 3.793945 4.742288 3.095518 3.089572 0.000000 1.880347 6.925485 6.942022 4.375154 5.232894 6.348194 3.061106 3.103307 3.112587 0.000000 2.890729 3.622364 6.521350 4.311746 5.334913 4.876299 4.186186 1.403308 3.344268 4.165229 0.000000 2.867627 6.977507 3.620300 3.321585 3.417924 3.986144 3.596036 3.601390 1.406905 4.428149 3.506443 0.000000 2.861372 3.618707 8.305208 3.998489 5.325807 5.030190 3.477447 1.405912 4.397686 3.642650 2.403918 4.911634 0.000000 2.867543 7.948480 3.620507 4.685794 4.886190 6.068989 4.173904 4.178795 1.403910 3.349411 4.358217 2.406624 5.467469 0.000000 4.196218 2.359007 7.608032 5.321161 6.390172 5.514598 5.314742 2.441750 4.723777 5.337423 1.394246 4.741242 2.787026 5.704974 0.000000 4.174802 8.000766 2.359183 4.505238 4.280396 4.841447 4.881810 4.901573 2.441750 5.550074 4.585553 1.391548 6.245446 2.789164 5.711356 0.000000 4.175821 2.358145 9.197567 5.068008 6.382234 5.652947 4.770454 2.444692 5.527303 4.935845 2.791439 5.867656 1.392406 6.599401 2.428729 7.126043 0.000000 4.177393 8.868839 2.357946 5.599130 5.536620 6.678397 5.328616 5.346001 2.442651 4.728783 5.272675 2.791290 6.697379 1.394001 6.541549 2.428942 7.746834 0.000000 3.496416 5.998293 7.153467 1.352068 2.211069 1.324315 2.546242 3.456328 4.078781 5.200129 3.991360 3.681254 3.789747 5.454582 4.717000 4.827999 4.546424 6.299761 0.000000 4.674459 1.353463 8.861759 5.616173 6.826195 5.851848 5.524666 2.788522 5.627859 5.626409 2.387690 5.765709 2.385344 6.667707 1.385066 6.868263 1.387321 7.649183 4.936531 0.000000 4.663201 8.865949 1.354249 5.493832 5.252671 6.130086 5.589510 5.612884 2.786425 5.641293 5.339064 2.386308 6.997890 2.385665 6.517615 1.386558 7.946626 1.385180 6.008708 7.709450 0.000000 4.637244 7.929274 6.560918 2.094023 1.324816 1.359936 3.496994 5.169507 4.530491 6.294514 5.559328 3.782739 5.762903 5.705896 6.425437 4.474098 6.604139 6.201540 2.096959 6.878149 5.648640 0.000000 2.510511 7.879527 6.823610 2.054009 2.478954 4.217012 1.090737 4.006196 3.339423 3.218691 5.110629 3.923870 4.481022 4.154742 6.313800 5.050183 5.810076 5.236302 3.354365 6.578689 5.586191 3.743014 0.000000 2.527169 6.617433 7.950808 2.091899 3.202596 4.041873 1.094265 3.229373 4.047596 3.290701 4.512817 4.595636 3.184438 5.099349 5.464847 5.920774 4.419745 6.326146 2.853513 5.396829 6.642617 4.120411 1.761104 0.000000 2.499773 7.989472 6.845058 4.614043 5.243284 6.701182 3.273326 4.057625 3.340499 1.093743 5.094215 4.676775 4.637423 3.303798 6.335076 5.668525 5.969478 4.593541 5.644217 6.676342 5.603989 6.427431 3.053042 3.605066 0.000000 2.489990 6.863739 6.874618 5.236785 6.088494 7.070919 4.027529 3.337912 3.347655 1.093287 4.132980 4.700081 3.964742 3.304095 5.235555 5.698746 5.102183 4.606491 5.945449 5.618862 5.629781 7.079286 4.241557 4.292350 1.772928 0.000000 2.484248 6.765438 7.999119 4.636249 5.633730 6.622919 3.246574 3.287669 4.053212 1.093854 4.512580 5.279111 3.380261 4.428756 5.512861 6.488904 4.621743 5.814243 5.381383 5.528792 6.682609 6.680399 3.486298 3.099656 1.768645 1.762841 0.000000 3.022711 4.491286 5.519412 4.487646 5.292797 4.984248 4.452561 2.158552 2.821180 4.356543 1.084089 2.821899 3.393369 3.711743 2.136502 3.705186 3.875411 4.427633 4.283287 3.365236 4.396848 5.500021 5.246181 5.002608 5.155627 4.236295 4.933177 0.000000 3.001061 6.437295 4.483340 2.728901 2.926404 2.992307 3.361228 3.358811 2.168610 4.794880 3.254523 1.084104 4.528673 3.399394 4.349168 2.127860 5.379244 3.875115 2.772050 5.274213 3.360374 3.021204 3.885916 4.266613 5.159600 5.184772 5.483557 2.777105 0.000000 2.979357 4.484246 8.826763 3.941768 5.283578 5.257002 3.186279 2.167141 4.755948 3.421820 3.397694 5.404427 1.086265 5.775307 3.873050 6.781961 2.130015 7.086075 3.948422 3.361845 7.487003 5.869860 4.095337 2.600334 4.320472 3.941547 2.891427 4.306320 5.052753 0.000000 2.997018 8.208136 4.486475 5.195307 5.512462 6.815825 4.394396 4.393710 2.163254 2.815973 4.751569 3.398537 5.550542 1.084729 6.077339 3.873700 6.726253 2.132567 6.056689 6.919625 3.361708 6.465574 4.290774 5.187773 2.638489 2.614844 3.903957 4.256848 4.311855 5.737193 0.000000 5.061292 2.587966 7.627681 6.118185 7.075612 6.056940 6.233572 3.430595 5.281973 6.226245 2.170606 5.125428 3.869669 6.170107 1.082906 5.884597 3.399792 6.822305 5.439442 2.139348 6.671445 6.984537 7.206541 6.466295 7.196235 6.027047 6.486706 2.484795 4.762184 4.955498 6.618817 0.000000 5.034579 8.301348 2.589021 4.903534 4.529030 4.760778 5.541094 5.566765 3.430564 6.537145 5.120199 2.167114 6.857906 3.871691 6.091091 1.082777 7.624231 3.400189 5.024580 7.262969 2.141843 4.417879 5.748906 6.557860 6.682634 6.719521 7.430793 4.249041 2.471083 7.443440 4.956058 6.142805 0.000000 5.031843 2.586086 10.257814 5.729100 7.064886 6.279884 5.404282 3.434496 6.512049 5.612234 3.874089 6.879051 2.170964 7.579361 3.399602 8.161882 1.082925 8.767333 5.179634 2.141622 8.994867 7.274301 6.418446 4.861855 6.622791 5.821206 5.115717 4.957922 6.351187 2.477131 7.644069 4.275997 8.647197 0.000000 5.038753 9.729555 2.586574 6.597365 6.500171 7.742140 6.225301 6.245014 3.431964 5.279667 6.174652 3.873869 7.571191 2.171325 7.415300 3.400069 8.623828 1.082860 7.354989 8.525712 2.140039 7.211961 6.037049 7.194860 5.024493 5.032886 6.372419 5.327461 4.957477 7.926585 2.479938 7.660368 4.276917 9.633607 0.000000 3.515394 5.006342 7.720386 2.139726 3.238060 2.150986 2.879406 2.937326 4.397394 5.139979 3.468714 4.146491 2.991975 5.789778 3.974982 5.373899 3.563258 6.736859 1.078732 3.991761 6.531678 3.154382 3.869788 2.905031 5.762760 5.806257 5.182297 4.001173 3.249833 3.245566 6.307526 4.762691 5.617422 4.151880 7.786263 0.000000 5.590147 8.847036 6.628876 3.133559 2.102375 2.152407 4.480299 6.183157 5.246695 7.221287 6.474338 4.355834 6.825777 6.305070 7.320905 4.755835 7.636507 6.604079 3.139069 7.838246 5.899190 1.079155 4.576800 5.132418 7.269890 7.990403 7.662378 6.310960 3.680933 6.948916 7.125118 7.791644 4.506470 8.310159 7.570001 4.167716 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3275360 0.1795856 0.1561571 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= 1.11D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.95D-07 NBFU= 581 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50659447622 -1272.50659448 1 1.268093269826e+03 -6.742037523687e+03 2.323047148180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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 5.1204 242.14 0.0020 0.000 77 83 -0.11555 77 84 0.17012 78 84 0.11209 79 85 0.16461 81 83 0.22994 81 84 0.11928 81 86 0.12865 82 83 0.51770 82 84 0.13644 82 85 0.10950 -1272.31842226 2 Singlet-A 5.1682 239.90 0.0084 0.000 77 84 0.18621 78 84 0.12824 79 83 0.16569 79 85 -0.22410 80 86 -0.13020 81 83 0.40001 81 84 0.19230 82 83 -0.17400 82 85 -0.17183 82 86 0.23962 3 Singlet-A 5.2376 236.72 0.0083 0.000 79 85 -0.17992 80 83 0.21396 80 86 -0.11502 81 83 -0.12304 81 86 -0.11913 82 83 0.41212 82 84 -0.34348 82 85 -0.15418 82 86 0.18057 4 Singlet-A 5.3858 230.20 0.0096 0.000 80 83 0.19307 82 84 0.58285 82 85 -0.20315 82 86 0.12615 5 Singlet-A 5.5065 225.16 0.0042 0.000 79 83 -0.12222 80 83 0.48552 81 83 0.22364 82 85 -0.16686 82 86 -0.37391 6 Singlet-A 5.5667 222.72 0.0405 0.000 79 85 -0.12453 80 83 0.31447 80 85 0.16943 81 84 -0.14288 81 85 0.10298 82 85 0.48328 82 86 0.24068 7 Singlet-A 5.6434 219.70 0.0209 0.000 78 83 -0.12009 79 83 0.10675 80 83 0.12689 80 84 0.37716 80 86 -0.12212 81 83 -0.20223 81 84 0.32523 81 85 0.22676 82 85 0.15374 82 86 -0.21666 8 Singlet-A 5.6693 218.70 0.0494 0.000 77 83 0.11013 78 83 0.19761 80 83 -0.15165 80 84 0.39757 80 85 0.11485 81 83 0.27460 81 84 -0.15386 81 85 -0.15704 81 86 -0.24683 82 85 0.12764 82 86 -0.13226 9 Singlet-A 5.7330 216.26 0.0033 0.000 79 83 -0.34644 80 84 0.35252 80 85 -0.26454 80 86 0.17293 81 86 0.27324 82 86 0.20367 10 Singlet-A 5.7582 215.32 0.0120 0.000 77 84 0.11815 78 83 0.27395 79 83 0.19469 80 85 -0.13422 80 86 -0.11848 81 84 -0.30325 81 85 0.42870 81 86 0.17772 PT26711.700S Wed Jul 21 20:10:15 2021 GINC-INDIO PAULAPLA 21-Jul-2021 0 Electronic spectrum flusilazole CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5065945 RMSD=5.566e-09 PG=C01 [X(C16H15F2N3Si1)] 0 0.1095322376 0.4487856091 1.459480475 0 5.2927738137 -0.6399966954 -1.4186439448 0 -4.2033442453 -3.3835767524 -0.2498191678 0 -0.757014622 2.3464319138 -0.4512519212 0 -2.048293386 2.5004170544 -0.838653354 0 -0.7000761906 2.3171522036 -2.6467708779 0 -0.4075891298 2.2287899879 0.9633672615 0 1.724681128 0.0787507893 0.5582539984 0 -1.2271141326 -0.7560450821 0.9263209881 0 0.3611055141 0.4365372584 3.3228816775 0 1.8875014322 -1.0534308372 -0.254721197 0 -1.60974632 -0.8637074918 -0.4232649091 0 2.8163258536 0.9559260182 0.6826116 0 -1.8877806525 -1.5692640238 1.8607504997 0 3.0842131867 -1.3054122265 -0.9242796346 0 -2.609537084 -1.7430108269 -0.8278022927 0 4.0210420379 0.7249355608 0.0237523819 0 -2.890743513 -2.4578745421 1.4764663674 0 0.0300959074 2.2353790637 -1.5449663979 0 4.1273280291 -0.4071708253 -0.771041095 0 -3.2301993436 -2.524057808 0.1351558056 0 -1.9597654911 2.4783321068 -2.1603235802 0 -1.2945354267 2.5289918228 1.522753721 0 0.384649224 2.947030845 1.1955408659 0 -0.5562759125 0.7029861611 3.8555077976 0 0.6841698488 -0.5496205447 3.6669740714 0 1.1362480341 1.1532855295 3.6091372142 0 1.068076388 -1.7526484505 -0.3767292085 0 -1.1287166903 -0.2564936324 -1.1816726032 0 2.7371608695 1.8443278259 1.3026485011 0 -1.6246752507 -1.5172770463 2.9118027785 0 3.2137671414 -2.1750214494 -1.5564834845 0 -2.9113631781 -1.8256809865 -1.8643700823 0 4.8645872504 1.3978870882 0.1148246825 0 -3.4039999952 -3.0877542052 2.1922911855 0 1.0975944812 2.0911564372 -1.4874407683 0 -2.8311528087 2.5843864978 -2.7880278834 Gaussian 16 21-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 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/gas/CONF38/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flusilazole CONF38 gas 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 1878.4288480452 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 -0.0383368402 0.000000 6.027855 0.000000 6.017442 9.953373 0.000000 2.828933 6.815757 6.689601 0.000000 3.761226 8.005614 6.293835 1.356905 0.000000 4.583400 6.794651 7.107501 2.196452 2.262866 0.000000 1.918843 6.811612 6.883185 1.461877 2.452136 3.623045 0.000000 1.886224 4.141981 6.912465 3.510028 4.695866 4.600225 3.055055 0.000000 1.876832 6.929738 4.140673 3.426961 3.793945 4.742288 3.095518 3.089572 0.000000 1.880347 6.925485 6.942022 4.375154 5.232894 6.348194 3.061106 3.103307 3.112587 0.000000 2.890729 3.622364 6.521350 4.311746 5.334913 4.876299 4.186186 1.403308 3.344268 4.165229 0.000000 2.867627 6.977507 3.620300 3.321585 3.417924 3.986144 3.596036 3.601390 1.406905 4.428149 3.506443 0.000000 2.861372 3.618707 8.305208 3.998489 5.325807 5.030190 3.477447 1.405912 4.397686 3.642650 2.403918 4.911634 0.000000 2.867543 7.948480 3.620507 4.685794 4.886190 6.068989 4.173904 4.178795 1.403910 3.349411 4.358217 2.406624 5.467469 0.000000 4.196218 2.359007 7.608032 5.321161 6.390172 5.514598 5.314742 2.441750 4.723777 5.337423 1.394246 4.741242 2.787026 5.704974 0.000000 4.174802 8.000766 2.359183 4.505238 4.280396 4.841447 4.881810 4.901573 2.441750 5.550074 4.585553 1.391548 6.245446 2.789164 5.711356 0.000000 4.175821 2.358145 9.197567 5.068008 6.382234 5.652947 4.770454 2.444692 5.527303 4.935845 2.791439 5.867656 1.392406 6.599401 2.428729 7.126043 0.000000 4.177393 8.868839 2.357946 5.599130 5.536620 6.678397 5.328616 5.346001 2.442651 4.728783 5.272675 2.791290 6.697379 1.394001 6.541549 2.428942 7.746834 0.000000 3.496416 5.998293 7.153467 1.352068 2.211069 1.324315 2.546242 3.456328 4.078781 5.200129 3.991360 3.681254 3.789747 5.454582 4.717000 4.827999 4.546424 6.299761 0.000000 4.674459 1.353463 8.861759 5.616173 6.826195 5.851848 5.524666 2.788522 5.627859 5.626409 2.387690 5.765709 2.385344 6.667707 1.385066 6.868263 1.387321 7.649183 4.936531 0.000000 4.663201 8.865949 1.354249 5.493832 5.252671 6.130086 5.589510 5.612884 2.786425 5.641293 5.339064 2.386308 6.997890 2.385665 6.517615 1.386558 7.946626 1.385180 6.008708 7.709450 0.000000 4.637244 7.929274 6.560918 2.094023 1.324816 1.359936 3.496994 5.169507 4.530491 6.294514 5.559328 3.782739 5.762903 5.705896 6.425437 4.474098 6.604139 6.201540 2.096959 6.878149 5.648640 0.000000 2.510511 7.879527 6.823610 2.054009 2.478954 4.217012 1.090737 4.006196 3.339423 3.218691 5.110629 3.923870 4.481022 4.154742 6.313800 5.050183 5.810076 5.236302 3.354365 6.578689 5.586191 3.743014 0.000000 2.527169 6.617433 7.950808 2.091899 3.202596 4.041873 1.094265 3.229373 4.047596 3.290701 4.512817 4.595636 3.184438 5.099349 5.464847 5.920774 4.419745 6.326146 2.853513 5.396829 6.642617 4.120411 1.761104 0.000000 2.499773 7.989472 6.845058 4.614043 5.243284 6.701182 3.273326 4.057625 3.340499 1.093743 5.094215 4.676775 4.637423 3.303798 6.335076 5.668525 5.969478 4.593541 5.644217 6.676342 5.603989 6.427431 3.053042 3.605066 0.000000 2.489990 6.863739 6.874618 5.236785 6.088494 7.070919 4.027529 3.337912 3.347655 1.093287 4.132980 4.700081 3.964742 3.304095 5.235555 5.698746 5.102183 4.606491 5.945449 5.618862 5.629781 7.079286 4.241557 4.292350 1.772928 0.000000 2.484248 6.765438 7.999119 4.636249 5.633730 6.622919 3.246574 3.287669 4.053212 1.093854 4.512580 5.279111 3.380261 4.428756 5.512861 6.488904 4.621743 5.814243 5.381383 5.528792 6.682609 6.680399 3.486298 3.099656 1.768645 1.762841 0.000000 3.022711 4.491286 5.519412 4.487646 5.292797 4.984248 4.452561 2.158552 2.821180 4.356543 1.084089 2.821899 3.393369 3.711743 2.136502 3.705186 3.875411 4.427633 4.283287 3.365236 4.396848 5.500021 5.246181 5.002608 5.155627 4.236295 4.933177 0.000000 3.001061 6.437295 4.483340 2.728901 2.926404 2.992307 3.361228 3.358811 2.168610 4.794880 3.254523 1.084104 4.528673 3.399394 4.349168 2.127860 5.379244 3.875115 2.772050 5.274213 3.360374 3.021204 3.885916 4.266613 5.159600 5.184772 5.483557 2.777105 0.000000 2.979357 4.484246 8.826763 3.941768 5.283578 5.257002 3.186279 2.167141 4.755948 3.421820 3.397694 5.404427 1.086265 5.775307 3.873050 6.781961 2.130015 7.086075 3.948422 3.361845 7.487003 5.869860 4.095337 2.600334 4.320472 3.941547 2.891427 4.306320 5.052753 0.000000 2.997018 8.208136 4.486475 5.195307 5.512462 6.815825 4.394396 4.393710 2.163254 2.815973 4.751569 3.398537 5.550542 1.084729 6.077339 3.873700 6.726253 2.132567 6.056689 6.919625 3.361708 6.465574 4.290774 5.187773 2.638489 2.614844 3.903957 4.256848 4.311855 5.737193 0.000000 5.061292 2.587966 7.627681 6.118185 7.075612 6.056940 6.233572 3.430595 5.281973 6.226245 2.170606 5.125428 3.869669 6.170107 1.082906 5.884597 3.399792 6.822305 5.439442 2.139348 6.671445 6.984537 7.206541 6.466295 7.196235 6.027047 6.486706 2.484795 4.762184 4.955498 6.618817 0.000000 5.034579 8.301348 2.589021 4.903534 4.529030 4.760778 5.541094 5.566765 3.430564 6.537145 5.120199 2.167114 6.857906 3.871691 6.091091 1.082777 7.624231 3.400189 5.024580 7.262969 2.141843 4.417879 5.748906 6.557860 6.682634 6.719521 7.430793 4.249041 2.471083 7.443440 4.956058 6.142805 0.000000 5.031843 2.586086 10.257814 5.729100 7.064886 6.279884 5.404282 3.434496 6.512049 5.612234 3.874089 6.879051 2.170964 7.579361 3.399602 8.161882 1.082925 8.767333 5.179634 2.141622 8.994867 7.274301 6.418446 4.861855 6.622791 5.821206 5.115717 4.957922 6.351187 2.477131 7.644069 4.275997 8.647197 0.000000 5.038753 9.729555 2.586574 6.597365 6.500171 7.742140 6.225301 6.245014 3.431964 5.279667 6.174652 3.873869 7.571191 2.171325 7.415300 3.400069 8.623828 1.082860 7.354989 8.525712 2.140039 7.211961 6.037049 7.194860 5.024493 5.032886 6.372419 5.327461 4.957477 7.926585 2.479938 7.660368 4.276917 9.633607 0.000000 3.515394 5.006342 7.720386 2.139726 3.238060 2.150986 2.879406 2.937326 4.397394 5.139979 3.468714 4.146491 2.991975 5.789778 3.974982 5.373899 3.563258 6.736859 1.078732 3.991761 6.531678 3.154382 3.869788 2.905031 5.762760 5.806257 5.182297 4.001173 3.249833 3.245566 6.307526 4.762691 5.617422 4.151880 7.786263 0.000000 5.590147 8.847036 6.628876 3.133559 2.102375 2.152407 4.480299 6.183157 5.246695 7.221287 6.474338 4.355834 6.825777 6.305070 7.320905 4.755835 7.636507 6.604079 3.139069 7.838246 5.899190 1.079155 4.576800 5.132418 7.269890 7.990403 7.662378 6.310960 3.680933 6.948916 7.125118 7.791644 4.506470 8.310159 7.570001 4.167716 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3275360 0.1795856 0.1561571 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= 1.03D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 9.27D-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= 1114 1114 1114 1114 1114 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.51092673675 -1272.58007832095 -0.069151584200 -1272.58008288777 -0.000004566819 -1272.58043508813 -0.000352200364 -1272.58047635040 -0.000041262263 -1272.58048218710 -0.000005836706 -1272.58048317644 -0.000000989341 -1272.58048325035 -0.000000073907 -1272.58048326069 -0.000000010342 -1272.58048326126 -0.000000000567 -1272.58048326102 0.000000000239 -1272.58048326127 -0.000000000249 -1272.58048326 12 1.267738909934e+03 -6.742200248504e+03 2.323490344104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2757785103 LenY= 2756500281 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. PT25705.200S Wed Jul 21 20:45:58 2021 GINC-INDIO PAULAPLA 21-Jul-2021 0 Single Point flusilazole CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5804833 RMSD=4.811e-09 Dipole=0.6042621,0.0270643,1.5792664 Quadrupole=-5.434366,1.8091954,3.6251706,3.1187668,1.7209214,4.8050388 PG=C01 [X(C16H15F2N3Si1)] 0 0.1095322376 0.4487856091 1.459480475 0 5.2927738137 -0.6399966954 -1.4186439448 0 -4.2033442453 -3.3835767524 -0.2498191678 0 -0.757014622 2.3464319138 -0.4512519212 0 -2.048293386 2.5004170544 -0.838653354 0 -0.7000761906 2.3171522036 -2.6467708779 0 -0.4075891298 2.2287899879 0.9633672615 0 1.724681128 0.0787507893 0.5582539984 0 -1.2271141326 -0.7560450821 0.9263209881 0 0.3611055141 0.4365372584 3.3228816775 0 1.8875014322 -1.0534308372 -0.254721197 0 -1.60974632 -0.8637074918 -0.4232649091 0 2.8163258536 0.9559260182 0.6826116 0 -1.8877806525 -1.5692640238 1.8607504997 0 3.0842131867 -1.3054122265 -0.9242796346 0 -2.609537084 -1.7430108269 -0.8278022927 0 4.0210420379 0.7249355608 0.0237523819 0 -2.890743513 -2.4578745421 1.4764663674 0 0.0300959074 2.2353790637 -1.5449663979 0 4.1273280291 -0.4071708253 -0.771041095 0 -3.2301993436 -2.524057808 0.1351558056 0 -1.9597654911 2.4783321068 -2.1603235802 0 -1.2945354267 2.5289918228 1.522753721 0 0.384649224 2.947030845 1.1955408659 0 -0.5562759125 0.7029861611 3.8555077976 0 0.6841698488 -0.5496205447 3.6669740714 0 1.1362480341 1.1532855295 3.6091372142 0 1.068076388 -1.7526484505 -0.3767292085 0 -1.1287166903 -0.2564936324 -1.1816726032 0 2.7371608695 1.8443278259 1.3026485011 0 -1.6246752507 -1.5172770463 2.9118027785 0 3.2137671414 -2.1750214494 -1.5564834845 0 -2.9113631781 -1.8256809865 -1.8643700823 0 4.8645872504 1.3978870882 0.1148246825 0 -3.4039999952 -3.0877542052 2.1922911855 0 1.0975944812 2.0911564372 -1.4874407683 0 -2.8311528087 2.5843864978 -2.7880278834