Gaussian 16 GINC-VELLON APULGAR Optimization indaziflam CONF22 octanol EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 80 80 604 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C16H20FN5)] C1[X(C16H20FN5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 281.2031031999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6418,.4293,-2.2037;-.1713,-.4146,.8754;1.6568,.2772,-.3464;1.759,-1.5992,1.0915;3.6747,-.9213,-.1303;3.7289,-2.7416,1.2492;-1.3638,1.7316,1.3932;-1.0623,.6027,.3826;-2.7541,2.2394,.9785;-2.4354,.0783,.0453;-3.3997,1.0204,.3841;-.2936,2.8028,1.4599;-2.7837,-1.1299,-.5316;-4.736,.7502,.1419;-4.128,-1.4177,-.7757;-5.0886,-.4661,-.4333;1.1123,-.5782,.5296;-4.5328,-2.7388,-1.3617;2.928,.0424,-.621;3.0301,-1.7317,.7296;3.5768,1.0353,-1.5501;4.0753,2.2419,-.7872;-1.4625,1.2602,2.378;-.6048,1.0313,-.5135;-2.6638,3.0289,.2234;-3.3137,2.6645,1.8136;.6694,2.3924,1.7681;-.5583,3.5805,2.1787;-.1542,3.2828,.4888;-.5284,-1.0577,1.5668;-2.0212,-1.8569,-.7914;-5.5042,1.4695,.4006;-4.6479,-3.4974,-.5839;-5.4846,-2.6705,-1.8885;-3.7878,-3.1129,-2.0644;2.8497,1.3386,-2.306;4.529,2.9656,-1.4648;4.811,1.9568,-.0345;3.2457,2.735,-.2818;4.695,-2.8685,1.002;3.3008,-3.3749,1.902;-6.1349,-.6819,-.6175; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5082892/Gau-1326.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5082892/" chk=/home/apulgar/almacen/pesticidas/29_herbicides/indaziflam/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization indaziflam CONF22 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 14 14 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 1 1 1 1 1 18.9984033 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 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 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 -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 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 18 18 18 19 21 21 22 22 22 21 8 17 30 17 19 17 20 19 20 20 40 41 8 9 12 23 10 24 11 25 26 11 13 14 27 28 29 15 31 16 32 16 18 42 33 34 35 21 22 36 37 38 39 1.3887 1.4393 1.3394 1.0095 1.34 1.3216 1.3328 1.3283 1.3141 1.346 1.3335 1.0052 1.0052 1.5449 1.5371 1.5156 1.0963 1.508 1.0936 1.502 1.0962 1.0914 1.3901 1.3834 1.3847 1.0912 1.0915 1.0922 1.3962 1.0851 1.391 1.0837 1.3948 1.5009 1.0841 1.0926 1.09 1.0903 1.5066 1.5122 1.0918 1.0903 1.0904 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 8 17 17 17 19 20 20 40 8 8 8 9 9 12 2 2 2 7 7 10 7 7 7 11 11 25 8 8 11 9 9 10 7 7 7 27 27 28 10 10 15 11 11 16 13 13 16 14 14 15 2 2 3 15 15 15 33 33 34 3 3 5 4 4 5 1 1 1 19 19 22 21 21 21 37 37 38 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 30 30 19 20 20 40 41 41 9 12 23 12 23 23 7 10 24 10 24 24 11 25 26 25 26 26 11 13 13 10 14 14 27 28 29 28 29 29 15 31 31 16 32 32 16 18 18 15 42 42 3 4 4 33 34 35 34 35 35 5 21 21 5 6 6 19 22 36 22 36 36 37 38 39 38 39 39 126.2442 117.7593 115.9748 114.4112 115.2064 114.0787 120.2213 120.4613 119.3107 103.9735 114.0495 106.9166 114.6486 107.6313 109.1417 114.4163 113.2292 107.3734 102.8719 109.3398 109.5087 103.1464 110.4399 112.7094 110.3193 113.4825 106.7873 109.9644 128.7763 121.2529 110.382 129.9721 119.6433 111.6996 111.1813 111.1905 107.2197 107.683 107.6608 119.6941 120.5291 119.7762 119.1854 120.8547 119.9586 118.6572 120.6205 120.7034 121.566 119.2768 119.157 118.6963 116.7271 124.5764 111.2005 111.6603 111.6824 107.1856 107.0099 107.8582 126.8145 115.1703 117.9575 124.9079 118.0913 117.0007 109.4491 109.4412 107.8205 110.8969 108.8591 110.3138 110.6844 111.2243 110.13 108.7754 107.7456 108.1765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 17 17 17 30 30 30 8 8 30 30 19 19 17 17 20 20 17 17 20 20 19 19 40 40 41 41 9 9 9 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 9 9 9 23 23 23 2 2 7 7 24 24 7 7 25 25 26 26 8 8 13 13 8 8 11 11 9 9 10 10 10 10 31 31 11 11 32 32 13 13 18 18 13 13 13 16 16 16 3 3 3 5 5 5 1 1 1 19 19 19 36 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 17 17 17 17 17 17 19 19 17 17 20 20 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 10 24 7 10 24 3 4 3 4 2 4 5 21 2 3 5 6 3 21 4 6 4 5 4 5 2 10 24 2 10 24 2 10 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 11 13 11 13 11 13 10 14 10 14 10 14 9 14 9 14 15 31 15 31 16 32 16 32 16 18 16 18 15 42 15 42 14 42 14 42 33 34 35 33 34 35 1 22 36 1 22 36 37 38 39 37 38 39 37 38 39 -105.8612 136.6822 15.6802 72.3676 -45.089 -166.091 0.7408 -179.1062 -177.5157 2.6373 179.6276 -0.5384 0.1317 -177.0293 -179.8739 0.2892 0.4028 -179.4646 0.4622 177.5532 -0.7475 179.1211 -179.6069 0.5152 -0.5522 179.5699 -152.8053 -29.5718 86.7394 81.6267 -155.1399 -38.8287 -39.1066 84.1268 -159.562 29.4384 -88.4404 152.2124 154.6246 36.7457 -82.6014 -83.7477 158.3735 39.0264 -60.8711 179.3997 59.4536 179.4124 59.6832 -60.2629 58.6132 -61.116 178.9379 143.0642 -37.8597 19.0427 -161.8812 -97.1478 81.9283 -18.6601 161.9352 99.3033 -80.1014 -140.9169 39.6784 -0.3203 179.1548 -179.4778 -0.0027 -179.2702 1.0146 -0.286 179.9988 179.6081 -0.8044 0.2501 179.8377 0.3179 -178.1122 -179.9647 1.6053 -0.2144 179.5958 -179.8057 0.0044 -0.0708 -179.8812 178.3579 -1.4524 85.4173 -154.9101 -34.0472 -92.9804 26.6921 147.5551 -154.6682 84.491 -37.0494 27.9048 -92.936 145.5235 60.1134 -60.9308 179.1507 -179.0411 59.9147 -60.0038 -58.3584 -179.4026 60.6789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 626 A 604 A 952 626 1775.8104815322 42 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= 604 RedAO= T EigKep= 1.08D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 5.85D-07 NBFU= 601 Berny optimization. local minimum Step number 32 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00074 0.00120 0.00141 0.00459 0.00533 0.00551 0.00673 0.01102 0.01387 0.01621 0.01695 0.02174 0.02193 0.02219 0.02237 0.02251 0.02273 0.02413 0.02525 0.02597 0.02691 0.03221 0.03303 0.03543 0.04244 0.04590 0.04673 0.04884 0.05193 0.05444 0.05602 0.05629 0.05666 0.05820 0.05902 0.06058 0.06361 0.06694 0.07168 0.07531 0.08036 0.08574 0.10441 0.11733 0.14431 0.14977 0.15724 0.15974 0.15982 0.15989 0.15995 0.16000 0.16000 0.16001 0.16006 0.16011 0.16030 0.16053 0.16095 0.16170 0.17850 0.19223 0.20894 0.22156 0.22452 0.22890 0.23550 0.23573 0.24249 0.24661 0.24788 0.25042 0.25851 0.26381 0.27043 0.27736 0.28080 0.29937 0.30271 0.30932 0.31511 0.32260 0.32733 0.34104 0.34150 0.34425 0.34543 0.34547 0.34638 0.34645 0.34659 0.34700 0.34767 0.34791 0.34867 0.34908 0.35176 0.35415 0.35526 0.35582 0.36086 0.39538 0.40993 0.43028 0.44898 0.46051 0.46286 0.46361 0.46790 0.46945 0.47672 0.49571 0.53454 0.55302 0.56499 0.58506 0.59392 0.61257 0.63580 -1.66563506e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.67398 2.74643 2.54542 1.91191 2.55504 2.51667 2.54579 2.52670 2.50373 2.56785 2.54320 1.90512 1.90526 2.93834 2.92534 2.87859 2.07388 2.86357 2.06491 2.85492 2.07515 2.06574 2.64167 2.62414 2.62751 2.06727 2.06853 2.06935 2.65216 2.05281 2.64383 2.05165 2.64859 2.85219 2.05178 2.07137 2.06484 2.06691 2.86530 2.86809 2.06376 2.06409 2.06560 2.06405 2.20791 2.05226 2.02272 1.99830 2.00978 1.98891 2.09241 2.09948 2.09105 1.81076 1.99169 1.85782 2.00738 1.87903 1.90770 1.99219 1.98066 1.86761 1.79927 1.90987 1.91329 1.80307 1.92073 1.96748 1.92280 1.97949 1.87050 1.91884 2.24631 2.11785 1.92653 2.27033 2.08623 1.94254 1.93680 1.93426 1.88012 1.88310 1.88468 2.08980 2.09929 2.09408 2.08108 2.10694 2.09515 2.06957 2.10108 2.11228 2.12182 2.08276 2.07860 2.07423 2.03726 2.17169 1.93517 1.94637 1.94330 1.87718 1.87047 1.88820 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2.67401 2.74645 2.54539 1.91192 2.55503 2.51667 2.54580 2.52668 2.50373 2.56786 2.54321 1.90512 1.90526 2.93833 2.92534 2.87859 2.07388 2.86356 2.06491 2.85492 2.07515 2.06574 2.64168 2.62413 2.62750 2.06727 2.06854 2.06935 2.65218 2.05281 2.64384 2.05165 2.64858 2.85219 2.05178 2.07137 2.06484 2.06691 2.86529 2.86809 2.06376 2.06410 2.06560 2.06405 2.20792 2.05224 2.02273 1.99830 2.00978 1.98891 2.09241 2.09948 2.09106 1.81076 1.99169 1.85783 2.00738 1.87903 1.90769 1.99218 1.98065 1.86760 1.79927 1.90989 1.91331 1.80307 1.92073 1.96748 1.92280 1.97949 1.87050 1.91884 2.24631 2.11785 1.92653 2.27034 2.08623 1.94254 1.93680 1.93426 1.88012 1.88310 1.88468 2.08980 2.09929 2.09407 2.08108 2.10694 2.09514 2.06957 2.10106 2.11229 2.12182 2.08275 2.07861 2.07424 2.03726 2.17168 1.93517 1.94637 1.94330 1.87718 1.87047 1.88820 2.21435 1.99460 2.07319 2.18305 2.06177 2.03836 1.92019 1.89228 1.85608 1.95407 1.89783 1.94091 1.91548 1.92558 1.91577 1.90711 1.89788 1.90170 -1.88186 2.34650 0.23376 1.23209 -0.82275 -2.93548 -0.00832 3.13519 -3.12267 0.02084 3.12132 -0.02234 0.00978 -3.08186 -3.13015 0.01348 0.00942 -3.13529 0.00991 3.09955 -0.02025 3.12443 -3.13280 0.00593 -0.01443 3.12430 -2.66951 -0.51329 1.52166 1.41619 -2.71078 -0.67584 -0.68951 1.46671 -2.78153 0.50853 -1.54419 2.65196 2.69601 0.64330 -1.44374 -1.45615 2.77432 0.68728 -1.04892 3.14064 1.04677 -3.13896 1.05060 -1.04327 1.02875 -1.06488 3.12443 2.49762 -0.66481 0.33379 -2.82864 -1.69872 1.42203 -0.32098 2.83515 1.73028 -1.39677 -2.45640 0.69973 -0.00931 3.11950 -3.13186 -0.00305 -3.12111 0.02680 -0.00246 -3.13773 3.13054 -0.01687 0.00461 3.14038 0.00621 -3.11119 3.14150 0.02410 -0.00077 3.13499 -3.13658 -0.00082 -0.00466 -3.14043 3.11257 -0.02319 1.36665 -2.82516 -0.71423 -1.75015 0.34123 2.45216 -2.77686 1.40091 -0.75060 0.41032 -1.69509 2.43658 1.02054 -1.08187 3.10543 -3.14110 1.03967 -1.05621 -1.01410 -3.11651 1.07079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001499 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.317857e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 18 18 18 19 21 21 22 22 22 21 8 17 30 17 19 17 20 19 20 20 40 41 8 9 12 23 10 24 11 25 26 11 13 14 27 28 29 15 31 16 32 16 18 42 33 34 35 21 22 36 37 38 39 1.415 1.4533 1.347 1.0117 1.3521 1.3318 1.3472 1.3371 1.3249 1.3588 1.3458 1.0081 1.0082 1.5549 1.548 1.5233 1.0974 1.5153 1.0927 1.5108 1.0981 1.0931 1.3979 1.3886 1.3904 1.094 1.0946 1.0951 1.4035 1.0863 1.3991 1.0857 1.4016 1.5093 1.0858 1.0961 1.0927 1.0938 1.5163 1.5177 1.0921 1.0923 1.0931 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 8 17 17 17 19 20 20 40 8 8 8 9 9 12 2 2 2 7 7 10 7 7 7 11 11 25 8 8 11 9 9 10 7 7 7 27 27 28 10 10 15 11 11 16 13 13 16 14 14 15 2 2 3 15 15 15 33 33 34 3 3 5 4 4 5 1 1 1 19 19 22 21 21 21 37 37 38 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 30 30 19 20 20 40 41 41 9 12 23 12 23 23 7 10 24 10 24 24 11 25 26 25 26 26 11 13 13 10 14 14 27 28 29 28 29 29 15 31 31 16 32 32 16 18 18 15 42 42 3 4 4 33 34 35 34 35 35 5 21 21 5 6 6 19 22 36 22 36 36 37 38 39 38 39 39 126.5041 117.586 115.8933 114.494 115.1517 113.956 119.8865 120.2915 119.8086 103.7491 114.1153 106.4454 115.0144 107.6607 109.3029 114.144 113.4836 107.0061 103.0904 109.4276 109.6236 103.3085 110.0497 112.7282 110.1683 113.4163 107.172 109.9415 128.7039 121.3439 110.3823 130.0805 119.5322 111.2991 110.9707 110.8248 107.7231 107.8935 107.9842 119.7367 120.2804 119.9819 119.2373 120.7186 120.0433 118.5775 120.383 121.0247 121.5711 119.3332 119.0948 118.8449 116.7266 124.4285 110.8772 111.5188 111.3429 107.5545 107.1702 108.1859 126.873 114.2809 118.7868 125.0799 118.1303 116.7896 110.0195 108.4204 106.3449 111.9613 108.7356 111.2058 109.7495 110.327 109.7656 109.2692 108.7415 108.9592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 17 17 17 30 30 30 8 8 30 30 19 19 17 17 20 20 17 17 20 20 19 19 40 40 41 41 9 9 9 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 9 9 9 23 23 23 2 2 7 7 24 24 7 7 25 25 26 26 8 8 13 13 8 8 11 11 9 9 10 10 10 10 31 31 11 11 32 32 13 13 18 18 13 13 13 16 16 16 3 3 3 5 5 5 1 1 1 19 19 19 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 21 21 8 8 8 8 8 8 17 17 17 17 17 17 19 19 17 17 20 20 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 10 24 7 10 24 3 4 3 4 2 4 5 21 2 3 5 6 3 21 4 6 4 5 4 5 2 10 24 2 10 24 2 10 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 11 13 11 13 11 13 10 14 10 14 10 14 9 14 9 14 15 31 15 31 16 32 16 32 16 18 16 18 15 42 15 42 14 42 14 42 33 34 35 33 34 35 1 22 36 1 22 36 37 38 39 37 38 39 37 38 -107.8315 134.4348 13.3843 70.6154 -47.1183 -168.1688 -0.4572 179.6511 -178.9271 1.1812 178.8385 -1.2788 0.5556 -176.5861 -179.3393 0.7757 0.5344 -179.6429 0.5706 177.5976 -1.1576 179.0176 -179.4956 0.3419 -0.8318 179.0057 -152.9526 -29.4092 87.1824 81.1402 -155.3164 -38.7247 -39.5072 84.0362 -159.3721 29.1361 -88.4757 151.9453 154.4697 36.8578 -82.7211 -83.4314 158.9568 39.3778 -60.0974 179.9464 59.9762 -179.8479 60.196 -59.7743 58.9435 -61.0126 179.0172 143.1047 -38.0908 19.1253 -162.0703 -97.3271 81.4773 -18.3903 162.4438 99.1384 -80.0276 -140.7408 40.0933 -0.5341 178.7325 -179.4417 -0.1751 -178.8245 1.5373 -0.1404 -179.7786 179.3657 -0.9674 0.2643 179.9312 0.3553 -178.2583 179.9946 1.381 -0.0436 179.622 -179.7128 -0.0472 -0.2671 -179.9335 178.3372 -1.3291 78.3181 -161.8553 -40.9076 -100.2612 19.5655 140.5131 -159.1348 80.2317 -43.0402 23.4739 -97.1595 139.5686 58.4752 -61.9835 177.9319 -179.967 59.5743 -60.5103 -58.1005 -178.5592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0394021648 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6418,.4293,-2.2038;-.1713,-.4146,.8754;1.6568,.2772,-.3464;1.759,-1.5992,1.0915;3.6747,-.9213,-.1303;3.7289,-2.7416,1.2492;-1.3638,1.7316,1.3931;-1.0623,.6027,.3826;-2.7541,2.2394,.9785;-2.4354,.0783,.0453;-3.3997,1.0204,.3841;-.2936,2.8028,1.4599;-2.7838,-1.1299,-.5316;-4.736,.7502,.142;-4.128,-1.4177,-.7757;-5.0886,-.4661,-.4333;1.1123,-.5782,.5296;-4.5328,-2.7388,-1.3617;2.928,.0424,-.621;3.0301,-1.7317,.7296;3.5768,1.0353,-1.5501;4.0753,2.2419,-.7872;-1.4625,1.2602,2.378;-.6048,1.0314,-.5135;-2.6638,3.0289,.2234;-3.3137,2.6645,1.8136;.6694,2.3924,1.7681;-.5583,3.5805,2.1787;-.1542,3.2828,.4888;-.5284,-1.0577,1.5668;-2.0212,-1.8569,-.7914;-5.5042,1.4695,.4006;-4.6479,-3.4974,-.5839;-5.4846,-2.6705,-1.8885;-3.7878,-3.1129,-2.0644;2.8497,1.3386,-2.306;4.529,2.9656,-1.4649;4.811,1.9568,-.0346;3.2457,2.735,-.2818;4.695,-2.8685,1.002;3.3008,-3.3749,1.902;-6.1349,-.6819,-.6175; 0.000000 5.775741 0.000000 3.518969 2.305048 0.000000 4.825362 2.275092 2.366153 0.000000 2.656783 4.007479 2.356864 2.371146 0.000000 4.776115 4.557072 3.994113 2.282716 2.284694 0.000000 7.120402 2.509239 3.776908 4.575659 5.894452 6.779843 0.000000 6.265444 1.439277 2.833871 3.648340 5.002446 5.906897 1.544850 0.000000 8.252398 3.704734 5.006147 5.925810 7.249023 8.180073 1.537123 2.428193 0.000000 7.434196 2.461231 4.115656 4.636892 6.193732 6.884733 2.387169 1.507999 2.375520 0.000000 8.468321 3.566958 5.162801 5.828813 7.354054 8.106747 2.380991 2.374470 1.502042 1.390148 0.000000 6.588930 3.272389 3.666823 4.870964 5.669644 6.853185 1.515649 2.567519 2.569666 3.743202 3.739312 0.000000 7.769530 3.052192 4.661820 4.846769 6.474238 6.941465 3.729523 2.607875 3.692383 1.383423 2.417004 5.062947 0.000000 9.672019 4.767689 6.428841 6.971809 8.579477 9.223563 3.728357 3.684527 2.616408 2.398718 1.384652 5.068064 2.792816 0.000000 9.075231 4.403120 6.043246 6.178692 7.845054 8.220991 4.718380 3.849954 4.282452 2.403538 2.796417 6.124828 1.396228 2.431362 0.000000 9.930628 5.088723 6.786823 7.106245 8.780353 9.260567 4.694772 4.244943 3.842343 2.750526 2.393851 6.104351 2.400572 1.390989 1.394786 0.000000 4.576403 1.339444 1.339968 1.332750 2.668106 3.470556 3.494569 2.478952 4.805175 3.640282 4.789116 3.778020 4.075551 6.009835 5.465343 6.276302 0.000000 9.742606 5.424810 6.959729 6.848617 8.496007 8.664465 6.133229 5.123703 5.781263 3.783472 4.296904 7.526080 2.517285 3.804656 1.500852 2.517083 6.333469 0.000000 2.364717 3.471859 1.321553 2.644635 1.314136 3.448202 5.032824 4.152543 6.298515 5.404704 6.481283 4.725323 5.831503 7.734338 7.207163 8.034953 2.237350 7.996698 0.000000 3.983969 3.464870 2.660710 1.328289 1.346002 1.333529 5.633928 4.724164 7.020597 5.797896 7.002616 5.669430 5.979451 8.174222 7.321435 8.298684 2.246871 7.911091 2.232041 0.000000 1.388734 4.693993 2.389586 4.150048 2.419370 4.703647 5.792827 5.044188 6.922727 6.293435 7.239730 5.211967 6.795730 8.488057 8.122861 8.865190 3.605858 8.946755 1.506636 3.626569 0.000000 2.369200 5.277824 3.147045 4.863029 3.255427 5.394711 5.882003 5.518224 7.053979 6.911118 7.664249 4.944859 7.647322 8.984880 8.982634 9.562291 4.297267 9.961790 2.486327 4.379829 1.512156 0.000000 7.677573 2.594242 4.256592 4.495449 6.118916 6.651315 1.096323 2.138720 2.141384 2.790144 2.790323 2.142158 3.990509 3.996975 4.921582 4.902311 3.664158 6.277273 5.454673 5.643805 6.393379 6.453665 0.000000 5.544918 2.051215 2.389872 3.883692 4.719472 6.010297 2.168303 1.093608 2.881815 2.138109 2.935547 2.670071 3.069055 4.192299 4.298775 4.727975 2.574354 5.510210 3.670186 4.732052 4.308195 4.841913 3.024663 0.000000 8.125260 4.300550 5.153997 6.460112 7.476937 8.672810 2.177424 2.911415 1.096166 2.964769 2.145042 2.682903 4.228423 3.081042 4.786825 4.304210 5.231037 6.266671 6.395297 7.439066 6.787101 6.859756 3.035371 2.961819 0.000000 9.188273 4.498392 5.922019 6.665747 8.091577 8.896250 2.202097 3.371573 1.091406 3.253754 2.180309 3.043870 4.492021 2.912360 4.902223 4.242645 5.635010 6.384688 7.194514 7.793943 7.838858 7.844749 2.391120 3.926876 1.756078 0.000000 5.950567 3.063190 3.149622 4.192590 4.859665 5.999071 2.170435 2.849789 3.516629 4.238214 4.511671 1.091160 5.442351 5.878687 6.633432 6.795001 3.248780 7.949032 4.041227 4.864169 4.615776 4.260586 2.489731 2.946415 3.728388 3.992579 0.000000 7.495054 4.220052 4.711044 5.777549 6.596576 7.694999 2.164253 3.513818 2.839044 4.509977 4.224677 1.091481 5.872445 5.441660 6.815608 6.612222 4.775426 8.262178 5.701740 6.572333 6.122144 5.662002 2.498172 3.707774 2.925823 2.926504 1.757017 0.000000 6.196241 3.717561 3.607037 5.277962 5.719925 7.207674 2.164924 2.831721 2.843884 3.958411 3.957581 1.092218 5.237087 5.246588 6.283626 6.265226 4.063606 7.671699 4.607758 5.944993 4.809245 4.538780 3.061290 2.505261 2.536297 3.481314 1.762832 1.762843 0.000000 6.569560 1.009514 3.196434 2.398195 4.534848 4.589301 2.916863 2.108104 4.021238 2.691017 3.736518 3.869104 3.081385 4.796070 4.309747 5.014552 1.999420 5.238054 4.235969 3.717322 5.563123 6.133771 2.627387 2.949108 4.802506 4.655440 3.657646 4.678406 4.487926 0.000000 7.184500 2.877570 4.275530 4.231060 5.809968 6.165321 4.252294 2.889186 4.522117 2.148586 3.400169 5.455847 1.085107 3.877912 2.152140 3.386946 3.633109 2.722299 5.303898 5.276857 6.346511 7.346320 4.480373 3.228844 5.031218 5.375825 5.643304 6.366023 5.616099 2.903156 0.000000 10.526467 5.675834 7.297948 7.915077 9.500009 10.183572 4.265848 4.525763 2.913797 3.388194 2.151950 5.481871 3.876460 1.083720 3.407850 2.148222 6.927402 4.664653 8.612957 9.120923 9.298361 9.683798 4.504388 5.003205 3.245188 2.867600 6.390236 5.663932 5.649646 5.701332 4.961566 0.000000 10.214751 5.627859 7.352082 6.889029 8.723969 8.608309 6.483598 5.531856 6.240099 4.251660 4.785992 7.926549 3.013778 4.310085 2.152276 3.066798 6.553031 1.092577 8.362186 7.987186 9.440577 10.443951 6.446292 6.071337 6.868787 6.745160 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2.723737 3.767444 3.864271 3.129485 4.838971 4.366902 5.069541 2.007042 5.301288 4.263518 3.739975 5.589385 6.138782 2.612806 2.958765 4.816879 4.667340 3.634751 4.667550 4.491584 0.000000 7.221071 2.890913 4.232196 4.260238 5.811202 6.217917 4.268630 2.894393 4.538536 2.151648 3.411716 5.476994 1.086299 3.891956 2.161828 3.400578 3.624182 2.733779 5.275180 5.298707 6.292441 7.252432 4.488553 3.232120 5.045458 5.391998 5.649727 6.388389 5.636637 2.947404 0.000000 10.619203 5.709461 7.332604 7.966358 9.556530 10.254031 4.290263 4.543191 2.926260 3.399882 2.157357 5.515007 3.891322 1.085684 3.422992 2.158002 6.963228 4.691543 8.657873 9.176634 9.323278 9.624122 4.531567 5.020783 3.256778 2.883000 6.420089 5.702269 5.671730 5.741655 4.977599 0.000000 10.140525 5.580717 7.233178 6.825605 8.620467 8.554103 6.484867 5.497516 6.264004 4.229959 4.807144 7.926254 2.970445 4.366519 2.158393 3.131498 6.467366 1.096123 8.239881 7.906376 9.291124 10.275406 6.446335 6.026990 6.889964 6.785085 8.249899 8.641864 8.197530 5.234590 3.023424 5.213082 0.000000 10.683838 6.444915 7.887458 7.963341 9.532236 9.813688 6.905691 5.992766 6.341346 4.567292 4.833323 8.308679 3.420859 4.056599 2.163749 2.665536 7.363686 1.092666 8.949426 9.013102 9.788064 10.739528 7.079786 6.333484 6.747744 6.868319 8.810316 8.990126 8.399693 6.310919 3.763567 4.736237 1.765754 0.000000 9.179522 5.467228 6.625263 6.670650 8.059729 8.364445 6.479937 5.261969 6.271469 4.088844 4.838591 7.775183 2.736646 4.549372 2.162402 3.359284 6.150415 1.093761 7.553673 7.590543 8.404372 9.492467 6.717854 5.474803 6.657943 7.006640 8.104593 8.613172 7.820898 5.426508 2.580858 5.474350 1.762287 1.770939 0.000000 2.016108 4.775246 2.557091 4.648974 3.243689 5.496442 5.773452 4.880522 6.698380 5.950887 6.883794 5.340012 6.364060 8.039214 7.610753 8.347573 3.872416 8.389826 2.134351 4.332774 1.092097 2.166858 6.514627 3.976188 6.443042 7.692982 4.962197 6.309317 4.774413 5.716212 5.941331 8.850383 8.905290 9.226467 7.869745 0.000000 2.619767 6.240001 4.078549 5.967308 4.260379 6.466680 6.691046 6.313166 7.713237 7.626509 8.324843 5.711410 8.337912 9.596340 9.622179 10.171787 5.322554 10.579012 3.456449 5.465546 2.148698 1.092271 7.381623 5.492347 7.355673 8.535555 5.176032 6.396632 5.114556 7.148581 8.054155 10.259309 11.069628 11.414693 10.173739 2.488793 0.000000 2.656529 5.560272 3.554721 4.866697 3.186252 5.120483 6.292301 5.971763 7.569678 7.410872 8.199399 5.332640 8.135333 9.545849 9.504474 10.119257 4.513280 10.461429 2.764397 4.255867 2.156588 1.093067 6.747922 5.401069 7.452203 8.316158 4.516259 5.998842 5.070879 6.325976 7.784748 10.256767 10.787416 11.392780 10.124150 3.070697 1.782094 0.000000 3.326500 4.754495 2.896090 4.837613 3.774748 5.831213 4.983364 4.765205 6.087510 6.165972 6.793800 3.966292 7.029585 8.120117 8.333553 8.794254 4.021054 9.416811 2.762929 4.674853 2.148884 1.092248 5.638602 4.061926 5.830926 6.863973 3.401489 4.678647 3.477837 5.651113 6.863916 8.759965 9.860031 10.269198 9.156523 2.509571 1.775585 1.778646 0.000000 4.638582 5.487669 4.604783 3.218508 2.483839 1.008149 7.670753 6.802539 9.094832 7.829372 9.064126 7.615965 7.882199 10.204497 9.175108 10.241662 4.307587 9.578454 3.793702 2.044421 4.838962 5.573768 7.586540 6.798620 9.521221 9.830832 6.704698 8.445818 7.907113 5.591732 7.069924 11.168176 9.432155 10.659933 9.150547 5.662159 6.442127 5.090564 6.065508 0.000000 5.816026 4.713023 4.626924 2.503876 3.228938 1.008219 6.973979 6.147402 8.361755 7.012211 8.221141 7.186330 7.002488 9.278897 8.221103 9.266756 3.837561 8.600274 4.293872 2.048534 5.654097 6.381239 6.689255 6.412894 8.961663 9.004582 6.347140 7.972952 7.671123 4.521847 6.230346 10.234863 8.306518 9.692279 8.312318 6.352640 7.376717 5.991752 6.606570 1.744539 0.000000 11.011835 6.190888 7.858519 8.181081 9.859579 10.320833 5.745612 5.348818 4.767899 3.848559 3.387811 7.152144 3.394452 2.150469 2.150165 1.085754 7.364157 2.729412 9.104099 9.371569 9.886601 10.533406 5.914216 5.808717 5.170556 5.032706 7.870873 7.600569 7.290134 6.086818 4.297376 2.474512 3.286078 2.424905 3.651382 9.346311 11.201534 11.191514 9.848199 11.233400 10.220216 0.000000 C16H20FN5 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 0 0 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8193,.089,2.0751;.1809,-.2901,-.9423;-1.6966,.1756,.3453;-1.745,-1.446,-1.407;-3.7177,-.9768,-.1379;-3.7189,-2.5569,-1.814;1.4021,1.9124,-1.1334;1.0563,.6609,-.2778;2.7799,2.3612,-.5887;2.4184,.0914,.0635;3.4013,1.0705,-.1087;.3245,2.989,-1.1252;2.7393,-1.1833,.5111;4.728,.7673,.1762;4.0752,-1.5053,.7961;5.0542,-.5169,.6254;-1.1153,-.5204,-.6576;4.4457,-2.8976,1.2459;-2.9848,-.1027,.5362;-3.0335,-1.6396,-1.1069;-3.6524,.7381,1.6069;-4.0419,2.1108,1.0898;1.5504,1.5553,-2.1605;.55,.9754,.638;2.6447,3.0525,.2537;3.3819,2.8805,-1.339;-.6219,2.6069,-1.5189;.6205,3.8442,-1.741;.1439,3.3514,-.1078;.5658,-.8229,-1.7115;1.962,-1.932,.6354;5.507,1.5126,.0482;4.4809,-3.5868,.3942;5.4273,-2.916,1.7255;3.7126,-3.2957,1.9533;-2.9789,.815,2.4632;-4.5177,2.6846,1.8882;-4.7353,2.0176,.2501;-3.1504,2.6464,.7561;-4.6938,-2.7188,-1.615;-3.2669,-3.0689,-2.5556;6.0905,-.7572,.8424; 0.4574483 0.1425325 0.1280240 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= 616 616 616 616 616 MxSgAt= 42 MxSgA2= 42. 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= 604 RedAO= T EigKep= 1.13D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.00D-07 NBFU= 601 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= 622 622 622 622 622 MxSgAt= 42 MxSgA2= 42. 1 1.22555696e+00 1.25307994e-01 -1.20200393e+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 38 39 40 41 42 9 7 7 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 1 1 1 1 1 0.011394125 -0.003797566 -0.008615881 -0.002545877 -0.002599607 0.003349042 -0.004095023 0.008516067 -0.006057299 -0.002501069 -0.008533856 0.007673250 0.011084636 -0.002247634 -0.001711171 0.006282060 -0.008857877 0.004824985 0.001999097 0.002519160 0.002988566 -0.001936996 0.002780756 -0.003605069 -0.002678195 0.003520118 0.001001478 0.001590095 -0.001201496 -0.000748319 -0.001841104 0.002473523 0.000882007 0.003049312 0.002464619 0.001168882 0.003381427 -0.003260980 -0.001342286 -0.003307422 0.003195856 0.001223353 -0.000488099 -0.002351720 -0.001079796 -0.005147388 -0.000468559 -0.000974770 -0.005425265 0.001468029 0.001490897 -0.000922019 -0.002934879 -0.002049505 0.000989541 0.004057146 -0.005377675 -0.001010811 -0.000662219 0.000369520 -0.009373475 0.006909871 0.004805609 0.002239858 0.005196923 0.001776439 0.000030274 -0.001115966 0.000480793 0.000053382 -0.000139837 0.000313881 0.000569000 0.000811325 -0.001242073 -0.000799386 0.000409247 0.001080235 0.001606535 -0.001274671 0.000273534 -0.001072446 0.001505781 0.001549691 -0.000067580 0.000424765 -0.001968485 -0.000869528 -0.001369174 0.000969924 0.000940252 -0.000333368 0.000050683 -0.000793130 0.001171372 0.000439948 -0.000170914 -0.001463430 0.002115397 -0.001913599 0.000370197 -0.000853008 0.001786414 -0.000452340 -0.001255055 0.000266618 -0.000983216 -0.001667164 0.000910583 0.000080024 -0.002204032 0.001395472 -0.002021468 0.000767222 -0.002480642 0.000177499 0.000635059 0.002503109 -0.000008401 -0.000982471 -0.001401297 -0.001553067 0.001803776 -0.001230524 -0.000420946 -0.000300114 0.011394125 0.003246213 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -995.753996602712 -995.753997271754 -0.000000669042 -995.753997273872 -0.000000002118 -995.753997279586 -0.000000005713 -995.753997279837 -0.000000000252 -995.753997279813 0.000000000024 -995.753997279863 -0.000000000050 -995.753997280 7 9.914823151153e+02 -5.849679932477e+03 2.098445016663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323825034 LenY= 11323432532 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) PT82502.200S Fri May 5 21:10:28 2023 Mulliken charges: 1 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 F N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.171623 -0.129685 -0.077426 -0.209641 -0.260470 -0.512919 0.419698 -0.605124 -1.068742 0.074150 0.597195 -0.641782 -0.034237 -0.082971 0.402169 -0.953154 -0.112674 -0.412002 -0.082629 0.393811 0.021650 -0.397022 0.161533 0.206450 0.186088 0.177732 0.153939 0.152682 0.159062 0.350509 0.149908 0.144256 0.178453 0.153667 0.155771 0.193345 0.171640 0.176214 0.173257 0.327353 0.323571 0.147998 -0.00000 -24.66401 -14.34059 -14.33417 -14.30727 -14.30673 -14.30599 -10.28817 -10.28676 -10.25750 -10.25638 -10.21103 -10.18108 -10.17429 -10.17368 -10.17328 -10.17104 -10.16916 -10.16877 -10.16648 -10.16537 -10.15921 -10.15274 -1.19314 -1.03556 -0.96915 -0.93623 -0.89146 -0.86889 -0.86182 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0.82846 0.83611 0.84444 0.85016 0.85664 0.86230 0.86638 0.87565 0.88163 0.88859 0.90622 0.91238 0.91902 0.92236 0.93065 0.94029 0.94540 0.94952 0.95562 0.95852 0.96200 0.97198 0.98018 0.98736 0.99283 1.00149 1.01075 1.01527 1.01959 1.03065 1.04446 1.04810 1.05267 1.06219 1.06429 1.07789 1.08521 1.09681 1.10203 1.12279 1.13185 1.14444 1.15296 1.16943 1.18524 1.19268 1.19905 1.20723 1.23440 1.26266 1.27349 1.29212 1.29380 1.31667 1.32180 1.33114 1.33733 1.35371 1.35863 1.37011 1.38233 1.38823 1.39956 1.40490 1.41431 1.42071 1.43448 1.44784 1.45782 1.46790 1.48627 1.48972 1.49806 1.50683 1.51271 1.51926 1.52741 1.53169 1.53996 1.54196 1.54490 1.55552 1.56326 1.56626 1.57378 1.58288 1.59276 1.59827 1.60557 1.60743 1.61307 1.61690 1.61915 1.63258 1.63800 1.64976 1.65402 1.66207 1.66727 1.67526 1.67908 1.68740 1.69657 1.70582 1.71904 1.72127 1.73198 1.73407 1.74401 1.74862 1.75385 1.76123 1.77380 1.77667 1.79417 1.79923 1.80885 1.81936 1.82567 1.83018 1.83873 1.85165 1.87493 1.88726 1.89176 1.90469 1.90771 1.92023 1.93218 1.94190 1.94952 1.97061 1.97544 1.99049 1.99390 2.01299 2.01882 2.02818 2.04040 2.04601 2.05824 2.08120 2.09699 2.09885 2.11166 2.11720 2.13658 2.14141 2.14479 2.15268 2.16020 2.17252 2.17545 2.19143 2.20165 2.20668 2.21650 2.23694 2.25588 2.26472 2.26931 2.28373 2.29299 2.29949 2.31678 2.33284 2.34062 2.35544 2.38229 2.39111 2.39459 2.40555 2.42284 2.44243 2.45194 2.46626 2.47622 2.48975 2.49774 2.51118 2.51588 2.53816 2.54727 2.55629 2.55920 2.56161 2.56386 2.57189 2.58224 2.59131 2.59592 2.59980 2.61015 2.62511 2.63766 2.64884 2.64945 2.65852 2.66018 2.67020 2.67737 2.69006 2.70089 2.71813 2.72777 2.73185 2.73957 2.74399 2.75317 2.76608 2.77579 2.78266 2.79657 2.80794 2.81317 2.82209 2.83284 2.83715 2.85725 2.86533 2.87684 2.88753 2.89322 2.91117 2.91525 2.91719 2.92223 2.92851 2.93771 2.94256 2.94799 2.95918 2.96741 2.98716 3.00215 3.01130 3.04038 3.08231 3.08913 3.09772 3.10906 3.12616 3.14016 3.15579 3.17473 3.22047 3.24829 3.25898 3.30955 3.33429 3.36900 3.40557 3.41200 3.45921 3.47022 3.48711 3.55079 3.59432 3.62016 3.63991 3.65200 3.68389 3.69164 3.71839 3.74471 3.77603 3.78474 3.79700 3.80723 3.81058 3.82654 3.83142 3.83897 3.84313 3.84555 3.86583 3.90745 3.94456 3.94696 3.96117 3.98181 4.00383 4.04474 4.06182 4.15567 4.17225 4.20798 4.27012 4.28290 4.36472 4.38169 4.39689 4.42386 4.46398 4.50902 4.77617 4.78178 4.81713 4.86162 4.87223 4.90878 5.16409 5.30044 5.31092 6.38025 6.43986 6.63924 23.58709 23.77361 23.82997 23.86279 23.88608 23.89500 23.92291 23.92642 23.93041 23.96811 23.98102 23.98809 23.99351 24.08721 24.10987 24.19069 35.51848 35.65658 35.67592 35.74987 35.75954 66.82779 1-A. Mulliken charges: 1 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 F N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.194268 -0.130977 -0.071801 -0.210816 -0.254612 -0.517106 0.387738 -0.605131 -1.070186 0.166766 0.625412 -0.632591 0.001196 -0.088098 0.361886 -1.044245 -0.100578 -0.420444 -0.100613 0.399831 0.014162 -0.392624 0.161998 0.209638 0.187246 0.178706 0.155769 0.154562 0.159907 0.350499 0.152454 0.146531 0.178565 0.154108 0.159030 0.198889 0.172973 0.177822 0.175678 0.328196 0.324932 0.149592 -0.00000 1.35591055e+00 1.77869461e-01 -1.19389625e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4464 0.4521 -3.0346 4.6142 -138.1785 -114.7254 -128.8054 1.7031 12.8933 6.0007 -10.9421 12.5110 -1.5690 1.7031 12.8933 6.0007 72.8385 -25.8341 -10.7748 -40.0269 -18.6415 -67.1448 -25.3762 -13.4220 -15.4155 -49.6862 -8454.0256 -2177.8752 -1002.4200 93.7035 423.2156 113.5055 92.4086 -15.1299 72.2676 -1483.5410 -1612.5164 -467.4566 127.1928 66.7310 49.9575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -995.7539973 5.979E-9 2.848E-6 -7.4120469,10.2894637,-2.8774168,-2.7480979,9.5304221,-2.7386321 C01 [X(C16H20F1N5)] -1.3102856 0.0072466 1.2564308 0.000005518 -0.000004787 -0.000003008 0.000003253 -0.000009072 -0.000010486 0.000003484 0.000000162 -0.000006338 -0.000000494 0.000003526 0.000000774 0.000000838 -0.000005163 0.000003186 -0.000000514 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-0.000002209 0.000000452 -0.000000106 -0.000002707 0.000001174 0.000000872 -0.000000599 0.000000569 -0.000000039 -0.000000294 0.000000235 0.000000850 0.000000863 -0.000000103 -0.000000079 0.000000304 0.000000633 0.000001377 -0.000000013 0.000001042 0.000000024 -0.000000214 -0.000001807 0.000000281 -0.000001174 -0.000002464 -0.000000921 -0.000000709 0.000001937 0.000000597 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7234,.3981,-2.1989;-.1609,-.4115,.9217;1.6674,.2339,-.3589;1.7803,-1.6114,1.1526;3.7045,-.9646,-.1129;3.7672,-2.7586,1.3306;-1.3728,1.7388,1.4568;-1.0599,.6173,.4262;-2.7696,2.2515,1.0299;-2.4342,.0937,.0611;-3.4093,1.0356,.4016;-.2955,2.8113,1.5558;-2.7723,-1.1095,-.5442;-4.7459,.7682,.1274;-4.1182,-1.3956,-.8208;-5.0895,-.4441,-.4805;1.1236,-.595,.5604;-4.506,-2.7152,-1.4423;2.9475,-.01,-.6337;3.0565,-1.7564,.7813;3.5752,.972,-1.6036;3.9845,2.2631,-.9188;-1.4828,1.2443,2.4303;-.588,1.0561,-.4563;-2.6655,3.0519,.2853;-3.3429,2.6609,1.8658;.6647,2.3833,1.8582;-.5678,3.5732,2.2931;-.1528,3.3099,.5913;-.5172,-1.046,1.6247;-2.0007,-1.8308,-.7982;-5.5192,1.4856,.3846;-4.5099,-3.5143,-.692;-5.5049,-2.6724,-1.8833;-3.8001,-3.0097,-2.2241;2.8702,1.162,-2.4158;4.4306,2.9426,-1.6484;4.7088,2.0593,-.1259;3.1065,2.7442,-.4822;4.734,-2.8875,1.0754;3.343,-3.369,2.0117;-6.1334,-.6572,-.6897; Gaussian 16 GINC-VELLON APULGAR Optimization indaziflam CONF22 octanol EM64L-G16RevC.01 120 C1[X(C16H20FN5)] 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 0 0 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7234,.3981,-2.1989;-.1609,-.4115,.9217;1.6674,.2339,-.3589;1.7803,-1.6114,1.1526;3.7045,-.9646,-.1129;3.7672,-2.7586,1.3306;-1.3728,1.7388,1.4568;-1.0599,.6173,.4262;-2.7696,2.2515,1.0299;-2.4342,.0937,.0611;-3.4093,1.0356,.4016;-.2955,2.8113,1.5558;-2.7723,-1.1095,-.5442;-4.7459,.7682,.1274;-4.1182,-1.3956,-.8208;-5.0895,-.4441,-.4805;1.1236,-.595,.5604;-4.506,-2.7152,-1.4423;2.9475,-.01,-.6337;3.0565,-1.7564,.7813;3.5752,.972,-1.6036;3.9845,2.2631,-.9188;-1.4828,1.2443,2.4303;-.588,1.0561,-.4563;-2.6655,3.0519,.2853;-3.3429,2.6609,1.8658;.6647,2.3833,1.8582;-.5678,3.5732,2.2931;-.1528,3.3099,.5913;-.5172,-1.046,1.6247;-2.0007,-1.8308,-.7982;-5.5192,1.4856,.3846;-4.5099,-3.5143,-.692;-5.5049,-2.6724,-1.8833;-3.8001,-3.0097,-2.2241;2.8702,1.162,-2.4158;4.4306,2.9426,-1.6484;4.7088,2.0593,-.1259;3.1065,2.7442,-.4822;4.734,-2.8875,1.0754;3.343,-3.369,2.0117;-6.1334,-.6572,-.6897; Optimization indaziflam CONF22 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 14 14 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 1 1 1 1 1 18.9984033 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 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 1 1 1 1 1 6.7500000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/29_herbicides/indaziflam/gaussian/octanol/CONF22/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 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 18 18 18 19 21 21 22 22 22 21 8 17 30 17 19 17 20 19 20 20 40 41 8 9 12 23 10 24 11 25 26 11 13 14 27 28 29 15 31 16 32 16 18 42 33 34 35 21 22 36 37 38 39 1.415 1.4533 1.347 1.0117 1.3521 1.3318 1.3472 1.3371 1.3249 1.3588 1.3458 1.0081 1.0082 1.5549 1.548 1.5233 1.0974 1.5153 1.0927 1.5108 1.0981 1.0931 1.3979 1.3886 1.3904 1.094 1.0946 1.0951 1.4035 1.0863 1.3991 1.0857 1.4016 1.5093 1.0858 1.0961 1.0927 1.0938 1.5163 1.5177 1.0921 1.0923 1.0931 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 8 17 17 17 19 20 20 40 8 8 8 9 9 12 2 2 2 7 7 10 7 7 7 11 11 25 8 8 11 9 9 10 7 7 7 27 27 28 10 10 15 11 11 16 13 13 16 14 14 15 2 2 3 15 15 15 33 33 34 3 3 5 4 4 5 1 1 1 19 19 22 21 21 21 37 37 38 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 30 30 19 20 20 40 41 41 9 12 23 12 23 23 7 10 24 10 24 24 11 25 26 25 26 26 11 13 13 10 14 14 27 28 29 28 29 29 15 31 31 16 32 32 16 18 18 15 42 42 3 4 4 33 34 35 34 35 35 5 21 21 5 6 6 19 22 36 22 36 36 37 38 39 38 39 39 126.5041 117.586 115.8933 114.494 115.1517 113.956 119.8865 120.2915 119.8086 103.7491 114.1153 106.4454 115.0144 107.6607 109.3029 114.144 113.4836 107.0061 103.0904 109.4276 109.6236 103.3085 110.0497 112.7282 110.1683 113.4163 107.172 109.9415 128.7039 121.3439 110.3823 130.0805 119.5322 111.2991 110.9707 110.8248 107.7231 107.8935 107.9842 119.7367 120.2804 119.9819 119.2373 120.7186 120.0433 118.5775 120.383 121.0247 121.5711 119.3332 119.0948 118.8449 116.7266 124.4285 110.8772 111.5188 111.3429 107.5545 107.1702 108.1859 126.873 114.2809 118.7868 125.0799 118.1303 116.7896 110.0195 108.4204 106.3449 111.9613 108.7356 111.2058 109.7495 110.327 109.7656 109.2692 108.7415 108.9592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 17 17 17 30 30 30 8 8 30 30 19 19 17 17 20 20 17 17 20 20 19 19 40 40 41 41 9 9 9 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 9 9 9 23 23 23 2 2 7 7 24 24 7 7 25 25 26 26 8 8 13 13 8 8 11 11 9 9 10 10 10 10 31 31 11 11 32 32 13 13 18 18 13 13 13 16 16 16 3 3 3 5 5 5 1 1 1 19 19 19 36 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 17 17 17 17 17 17 19 19 17 17 20 20 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 10 24 7 10 24 3 4 3 4 2 4 5 21 2 3 5 6 3 21 4 6 4 5 4 5 2 10 24 2 10 24 2 10 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 11 13 11 13 11 13 10 14 10 14 10 14 9 14 9 14 15 31 15 31 16 32 16 32 16 18 16 18 15 42 15 42 14 42 14 42 33 34 35 33 34 35 1 22 36 1 22 36 37 38 39 37 38 39 37 38 39 -107.8315 134.4348 13.3843 70.6154 -47.1183 -168.1688 -0.4572 179.6511 -178.9271 1.1812 178.8385 -1.2788 0.5556 -176.5861 -179.3393 0.7757 0.5344 -179.6429 0.5706 177.5976 -1.1576 179.0176 -179.4956 0.3419 -0.8318 179.0057 -152.9526 -29.4092 87.1824 81.1402 -155.3164 -38.7247 -39.5072 84.0362 -159.3721 29.1361 -88.4757 151.9453 154.4697 36.8578 -82.7211 -83.4314 158.9568 39.3778 -60.0974 179.9464 59.9762 -179.8479 60.196 -59.7743 58.9435 -61.0126 179.0172 143.1047 -38.0908 19.1253 -162.0703 -97.3271 81.4773 -18.3903 162.4438 99.1384 -80.0276 -140.7408 40.0933 -0.5341 178.7325 -179.4417 -0.1751 -178.8245 1.5373 -0.1404 -179.7786 179.3657 -0.9674 0.2643 179.9312 0.3553 -178.2583 179.9946 1.381 -0.0436 179.622 -179.7128 -0.0472 -0.2671 -179.9335 178.3372 -1.3291 78.3181 -161.8553 -40.9076 -100.2612 19.5655 140.5131 -159.1348 80.2317 -43.0402 23.4739 -97.1595 139.5686 58.4752 -61.9835 177.9319 -179.967 59.5743 -60.5103 -58.1005 -178.5592 61.3561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00066 0.00094 0.00110 0.00268 0.00285 0.00287 0.00291 0.00869 0.00930 0.01222 0.01274 0.01568 0.01619 0.01715 0.01804 0.01862 0.02090 0.02175 0.02551 0.02593 0.02738 0.02905 0.03284 0.03553 0.03942 0.04236 0.04316 0.04367 0.04434 0.04486 0.04556 0.04673 0.04797 0.05075 0.05318 0.05582 0.05593 0.05807 0.06260 0.06649 0.06941 0.07770 0.09121 0.10113 0.10455 0.11147 0.11522 0.11716 0.12026 0.12107 0.12176 0.12323 0.12409 0.12566 0.12905 0.14489 0.14558 0.14645 0.14736 0.15262 0.16980 0.17163 0.18445 0.18742 0.19128 0.19219 0.19444 0.19656 0.20181 0.20381 0.21862 0.22223 0.22555 0.22982 0.24818 0.25582 0.27492 0.27875 0.28111 0.28713 0.29097 0.30150 0.30298 0.31076 0.32072 0.32375 0.32480 0.32682 0.32883 0.33024 0.33163 0.33380 0.33512 0.33605 0.33863 0.34011 0.34107 0.34339 0.34708 0.34877 0.35091 0.35309 0.35401 0.37112 0.38190 0.38717 0.40318 0.41465 0.44384 0.46145 0.46309 0.47388 0.47706 0.49009 0.49440 0.51164 0.54692 0.58147 0.61455 Angle between quadratic step and forces= 67.50 degrees. 1 2 0.00061029 0.00000019 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.67398 2.74643 2.54542 1.91191 2.55504 2.51667 2.54579 2.52670 2.50373 2.56785 2.54320 1.90512 1.90526 2.93834 2.92534 2.87859 2.07388 2.86357 2.06491 2.85492 2.07515 2.06574 2.64167 2.62414 2.62751 2.06727 2.06853 2.06935 2.65216 2.05281 2.64383 2.05165 2.64859 2.85219 2.05178 2.07137 2.06484 2.06691 2.86530 2.86809 2.06376 2.06409 2.06560 2.06405 2.20791 2.05226 2.02272 1.99830 2.00978 1.98891 2.09241 2.09948 2.09105 1.81076 1.99169 1.85782 2.00738 1.87903 1.90770 1.99219 1.98066 1.86761 1.79927 1.90987 1.91329 1.80307 1.92073 1.96748 1.92280 1.97949 1.87050 1.91884 2.24631 2.11785 1.92653 2.27033 2.08623 1.94254 1.93680 1.93426 1.88012 1.88310 1.88468 2.08980 2.09929 2.09408 2.08108 2.10694 2.09515 2.06957 2.10108 2.11228 2.12182 2.08276 2.07860 2.07423 2.03726 2.17169 1.93517 1.94637 1.94330 1.87718 1.87047 1.88820 2.21435 1.99458 2.07322 2.18306 2.06176 2.03836 1.92020 1.89229 1.85607 1.95409 1.89779 1.94091 1.91549 1.92557 1.91577 1.90711 1.89790 1.90170 -1.88201 2.34633 0.23360 1.23247 -0.82237 -2.93510 -0.00798 3.13550 -3.12287 0.02062 3.12132 -0.02232 0.00970 -3.08201 -3.13006 0.01354 0.00933 -3.13536 0.00996 3.09966 -0.02020 3.12445 -3.13279 0.00597 -0.01452 3.12424 -2.66953 -0.51329 1.52162 1.41616 -2.71078 -0.67587 -0.68953 1.46671 -2.78157 0.50852 -1.54419 2.65195 2.69600 0.64329 -1.44376 -1.45615 2.77432 0.68727 -1.04890 3.14066 1.04678 -3.13894 1.05062 -1.04326 1.02876 -1.06487 3.12444 2.49765 -0.66481 0.33380 -2.82866 -1.69868 1.42205 -0.32097 2.83518 1.73029 -1.39674 -2.45639 0.69976 -0.00932 3.11947 -3.13185 -0.00306 -3.12108 0.02683 -0.00245 -3.13773 3.13052 -0.01688 0.00461 3.14039 0.00620 -3.11119 3.14150 0.02410 -0.00076 3.13500 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0.000001 0.002276 0.000610 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.236234e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 604 A 604 952 626 80 80 1764.0458182081 42 42 42 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 -0.0391687131 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.852417 0.000000 3.570906 2.323719 0.000000 4.892115 2.293774 2.388010 0.000000 2.691935 4.039579 2.376243 2.392199 0.000000 4.830796 4.594191 4.027234 2.301246 2.303505 0.000000 7.233595 2.525591 3.847655 4.610663 5.962464 6.830956 0.000000 6.354986 1.453348 2.863895 3.682609 5.049044 5.959544 1.554902 0.000000 8.366968 3.729438 5.068278 5.969849 7.318748 8.241501 1.548022 2.440952 0.000000 7.512076 2.482668 4.125478 4.675509 6.231693 6.942974 2.404424 1.515335 2.389064 0.000000 8.562144 3.593977 5.195653 5.873895 7.407586 8.170809 2.399056 2.386489 1.510759 1.397910 0.000000 6.716464 3.287317 3.763276 4.902242 5.748218 6.897841 1.523286 2.583328 2.590556 3.767425 3.765723 0.000000 7.822857 3.074977 4.642288 4.884354 6.492820 7.000018 3.751761 2.618415 3.711403 1.388634 2.429396 5.090877 0.000000 9.757917 4.800502 6.453954 7.021741 8.629629 9.293011 3.753365 3.701198 2.630708 2.409053 1.390416 5.101030 2.805699 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0.4574483 0.1425325 0.1280240 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= 604 RedAO= T EigKep= 1.13D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.00D-07 NBFU= 601 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= 618 616 616 617 618 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.753997279803 -995.753997280 1 9.914823147085e+02 -5.849679928638e+03 2.098445013232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323825034 LenY= 11323432532 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13021 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 770000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.17D-14 1.00D-09 XBig12= 2.73D+02 5.56D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.17D-14 1.00D-09 XBig12= 4.51D+01 9.06D-01. 126 vectors produced by pass 2 Test12= 4.17D-14 1.00D-09 XBig12= 3.45D-01 4.68D-02. 126 vectors produced by pass 3 Test12= 4.17D-14 1.00D-09 XBig12= 1.39D-03 5.22D-03. 126 vectors produced by pass 4 Test12= 4.17D-14 1.00D-09 XBig12= 3.18D-06 1.58D-04. 105 vectors produced by pass 5 Test12= 4.17D-14 1.00D-09 XBig12= 5.04D-09 4.35D-06. 38 vectors produced by pass 6 Test12= 4.17D-14 1.00D-09 XBig12= 6.30D-12 1.89D-07. 3 vectors produced by pass 7 Test12= 4.17D-14 1.00D-09 XBig12= 8.58D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 776 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.03 Bohr**3. 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23.86279 23.88608 23.89500 23.92291 23.92642 23.93041 23.96811 23.98102 23.98809 23.99351 24.08721 24.10987 24.19069 35.51848 35.65658 35.67592 35.74987 35.75954 66.82779 1-A. Mulliken charges: 1 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 F N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.194268 -0.130977 -0.071801 -0.210816 -0.254612 -0.517106 0.387738 -0.605131 -1.070186 0.166766 0.625412 -0.632591 0.001196 -0.088097 0.361886 -1.044245 -0.100578 -0.420444 -0.100613 0.399832 0.014162 -0.392623 0.161999 0.209639 0.187246 0.178706 0.155769 0.154562 0.159907 0.350499 0.152454 0.146531 0.178565 0.154108 0.159030 0.198889 0.172973 0.177822 0.175678 0.328196 0.324932 0.149592 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F N N N N N C C C C C C C C C C C C C C C C -0.194268 0.219522 -0.071801 -0.210816 -0.254612 0.136023 0.549737 -0.395493 -0.704234 0.166766 0.625412 -0.162353 0.153650 0.058434 0.361886 -0.894653 -0.100578 0.071259 -0.100613 0.399832 0.213051 0.133850 -0.00000 1.35591092e+00 1.77869907e-01 -1.19389634e+00 3.74553129e+02 1.88609209e+01 3.18209262e+02 8.91277520e+00 6.16747197e+00 2.37330536e+02 -6.1597 -0.0007 -0.0006 -0.0003 4.5086 10.8241 13.3743 22.1301 28.4049 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0245 22.0583 28.2597 31.2119 49.3867 74.3529 108.9026 126.2366 139.6539 148.2256 156.6441 178.6203 186.4842 199.9454 242.8279 250.1154 259.4129 268.5522 294.2918 313.7191 345.5231 366.5885 374.2372 407.7533 441.5402 452.2630 475.8863 500.1940 534.6183 541.3566 553.9076 561.5300 594.6288 606.6849 643.0403 668.1745 717.8845 726.5883 738.7160 745.8264 774.3621 817.9397 833.2908 838.4427 865.0726 879.1097 907.7771 917.0363 939.5466 961.4229 973.2870 976.6006 1004.7009 1011.4151 1022.7595 1060.2159 1063.5442 1069.5508 1078.9900 1105.8399 1110.8749 1113.9277 1140.6878 1151.8145 1159.5564 1172.5462 1200.1921 1216.0017 1252.3935 1259.6756 1279.3602 1281.8109 1308.2770 1312.5720 1333.8389 1341.3025 1346.5591 1356.3355 1380.3276 1399.2438 1409.3390 1410.0993 1411.6198 1443.1224 1444.4856 1469.7333 1472.1903 1474.4344 1476.7052 1482.9283 1484.6034 1486.6824 1489.1599 1516.1339 1544.9709 1582.9800 1591.2102 1617.5228 1631.0571 1651.9095 2999.0666 3009.2078 3015.6002 3016.5850 3037.2901 3067.1180 3067.5552 3069.5003 3077.5870 3082.5959 3083.8819 3097.7388 3115.1773 3118.4324 3152.4618 3153.8594 3169.0719 3586.9371 3593.1151 3715.3959 4.8137 3.4956 1.0432 4.6341 3.9115 3.9081 4.6835 4.6072 3.6064 1.8270 3.5699 2.9122 3.3474 3.6451 1.2106 1.1962 3.2787 3.5667 3.6200 2.8726 3.4022 3.8929 3.8200 3.8804 2.9773 3.2402 3.2863 2.6073 1.7683 1.9797 1.0580 3.3952 5.8812 4.9402 4.8504 5.3893 6.7281 3.4750 4.2388 9.7417 4.4716 1.7704 9.3280 2.1000 2.2994 2.6624 1.4950 1.6102 1.8737 2.3499 1.3737 4.4934 2.7843 3.0542 1.5421 1.6243 3.7494 2.2603 1.8491 2.2683 2.1827 2.5869 2.3442 1.8710 1.4793 2.0470 1.8064 1.8151 2.0825 1.4854 2.6797 2.8139 1.6109 1.4512 1.3886 1.3734 3.2945 1.4372 1.4930 1.3579 1.3175 1.3636 1.8366 2.5705 2.7521 1.4472 1.1673 1.0698 1.2853 1.0597 1.1971 1.0511 1.3288 2.9581 5.9657 4.7284 2.5922 6.1724 2.1589 6.7371 1.0727 1.0790 1.0361 1.0403 1.0344 1.0947 1.0839 1.0965 1.1014 1.1015 1.0873 1.1025 1.1035 1.1024 1.0877 1.0907 1.0948 1.0457 1.0769 1.1076 0.0003 0.0010 0.0005 0.0027 0.0056 0.0127 0.0327 0.0433 0.0414 0.0237 0.0516 0.0547 0.0686 0.0859 0.0421 0.0441 0.1300 0.1516 0.1847 0.1666 0.2393 0.3082 0.3152 0.3801 0.3420 0.3905 0.4385 0.3843 0.2978 0.3418 0.1913 0.6308 1.2252 1.0713 1.1817 1.4176 2.0429 1.0809 1.3629 3.1927 1.5798 0.6978 3.8162 0.8698 1.0138 1.2123 0.7258 0.7978 0.9745 1.2798 0.7667 2.5250 1.6559 1.8408 0.9504 1.0757 2.4988 1.5234 1.2683 1.6343 1.5870 1.8912 1.7971 1.4625 1.1719 1.6581 1.5330 1.5813 1.9245 1.3887 2.5842 2.7240 1.6244 1.4731 1.4555 1.4558 3.5196 1.5577 1.6760 1.5664 1.5418 1.5975 2.1562 3.1541 3.3833 1.8419 1.4906 1.3703 1.6513 1.3730 1.5545 1.3687 1.7361 4.0063 8.3898 6.9809 3.8670 9.5148 3.3839 10.8317 5.6848 5.7566 5.5513 5.5774 5.6223 6.0673 6.0091 6.0870 6.1464 6.1670 6.0924 6.2332 6.3096 6.3161 6.3688 6.3919 6.4781 7.9273 8.1918 9.0080 0.3189 0.4906 0.4451 3.4468 0.8385 0.4036 9.3278 7.0559 32.7947 245.3826 2.4778 41.6114 13.1704 5.7404 0.2483 1.2485 3.1540 0.7661 1.9717 0.5372 5.2740 2.0317 4.1860 0.4690 13.2052 18.6469 3.1635 5.4539 86.8326 67.8238 0.4469 19.1307 3.8901 19.7933 31.2163 8.3384 2.5264 10.3156 3.5158 0.4851 2.7896 22.5516 44.4718 36.7844 9.6971 62.0762 5.6733 5.7843 7.4978 0.5325 0.9023 16.5355 53.5620 38.3835 2.4642 16.8993 76.7636 57.4844 2.6462 2.3395 20.4230 0.6959 58.0541 1.5619 14.0011 9.3841 36.7690 8.4517 3.9068 0.3189 13.2504 51.8718 27.3468 14.1411 11.5871 55.9013 5.5293 46.7201 20.2250 21.1142 8.4830 16.7964 88.7899 12.0413 534.8110 250.7628 95.4602 15.1492 53.3275 9.3036 20.9624 8.0414 9.4943 47.5090 1208.1214 520.3169 1968.6000 18.2653 145.7497 4.6932 19.8094 56.2574 61.0645 36.0089 13.5422 37.5122 10.7435 27.1891 74.3716 52.8682 10.9366 30.6530 30.3741 19.2706 12.4030 20.5926 33.4379 219.8907 116.2930 134.7577 -0.09 0.13 -0.10 0.02 -0.11 0.11 -0.02 -0.02 0.02 -0.00 -0.05 0.06 -0.04 0.05 -0.04 -0.03 0.02 -0.01 -0.07 -0.05 0.10 0.00 -0.08 0.09 -0.07 -0.01 0.06 0.04 -0.04 0.03 -0.01 0.00 0.01 -0.11 -0.09 0.16 0.10 -0.04 -0.01 0.02 0.05 -0.05 0.13 0.01 -0.07 0.08 0.05 -0.09 -0.00 -0.06 0.06 0.20 0.01 -0.11 -0.04 0.03 -0.02 -0.02 0.00 0.00 -0.05 0.08 -0.07 0.01 0.08 -0.11 -0.10 -0.03 0.09 0.03 -0.12 0.12 -0.07 -0.04 0.08 -0.12 0.03 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1351.80 1383.27 1400.34 1405.11 1445.54 1455.20 1471.52 1525.41 1530.20 1538.85 1552.43 1591.06 1598.30 1602.69 1641.20 1657.20 1668.34 1687.03 1726.81 1749.56 1801.91 1812.39 1840.71 1844.24 1882.32 1888.50 1919.10 1929.84 1937.40 1951.46 1985.98 2013.20 2027.72 2028.82 2031.01 2076.33 2078.29 2114.62 2118.15 2121.38 2124.65 2133.60 2136.01 2139.00 2142.57 2181.38 2222.87 2277.56 2289.40 2327.25 2346.73 2376.73 4314.99 4329.58 4338.78 4340.19 4369.98 4412.90 4413.53 4416.33 4427.96 4435.17 4437.02 4456.96 4482.05 4486.73 4535.69 4537.70 4559.59 5160.80 5169.69 5345.63 0.345423 0.366692 0.367637 0.292018 -995.408574 -995.387305 -995.386361 -995.461979 230.103 80.183 159.153 0.000 0.000 0.000 0.889 2.981 43.004 0.889 2.981 34.909 228.326 74.221 81.240 1 0.593 1.987 8.006 2 0.593 1.985 6.440 3 0.593 1.984 5.948 4 0.594 1.983 5.751 5 0.595 1.978 4.842 6 0.599 1.966 4.035 7 0.606 1.942 3.288 8 0.611 1.927 3.003 9 0.615 1.914 2.809 10 0.618 1.905 2.695 11 0.620 1.895 2.590 12 0.629 1.869 2.343 13 0.632 1.858 2.262 14 0.638 1.840 2.134 15 0.659 1.775 1.782 16 0.663 1.763 1.730 17 0.668 1.747 1.666 18 0.673 1.731 1.606 19 0.689 1.684 1.449 20 0.702 1.647 1.343 21 0.724 1.584 1.187 22 0.739 1.541 1.094 23 0.745 1.525 1.062 24 0.772 1.453 0.935 25 0.801 1.380 0.822 26 0.811 1.356 0.789 27 0.833 1.304 0.721 28 0.856 1.250 0.658 29 0.890 1.173 0.577 30 0.896 1.159 0.562 31 0.909 1.131 0.536 32 0.917 1.115 0.521 33 0.952 1.043 0.459 34 0.965 1.018 0.438 0.366866e+25 24.564507 56.561867 0.187992e+10 9.274140 21.354498 0.100000e+01 0.000000 0.000000 0.205434e+09 8.312672 19.140635 0.949936e+07 6.977694 16.066735 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4464 0.4521 -3.0346 4.6142 -138.1785 -114.7254 -128.8054 1.7031 12.8933 6.0007 -10.9421 12.5110 -1.5690 1.7031 12.8933 6.0007 72.8386 -25.8341 -10.7748 -40.0269 -18.6415 -67.1448 -25.3762 -13.4220 -15.4155 -49.6862 -8454.0255 -2177.8752 -1002.4200 93.7036 423.2156 113.5055 92.4086 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Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H20FN5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.2031031999998 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oldchk=/home/apulgar/almacen/pesticidas/29_herbicides/indaziflam/gaussian/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction indaziflam CONF22 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 14 14 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 1 1 1 1 1 18.9984033 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 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 1 1 1 1 1 6.7500000 4.5500000 4.5500000 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 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 626 A 604 A 604 952 626 80 80 1764.0458182081 42 42 42 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 -0.0391687131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.852417 0.000000 3.570906 2.323719 0.000000 4.892115 2.293774 2.388010 0.000000 2.691935 4.039579 2.376243 2.392199 0.000000 4.830796 4.594191 4.027234 2.301246 2.303505 0.000000 7.233595 2.525591 3.847655 4.610663 5.962464 6.830956 0.000000 6.354986 1.453348 2.863895 3.682609 5.049044 5.959544 1.554902 0.000000 8.366968 3.729438 5.068278 5.969849 7.318748 8.241501 1.548022 2.440952 0.000000 7.512076 2.482668 4.125478 4.675509 6.231693 6.942974 2.404424 1.515335 2.389064 0.000000 8.562144 3.593977 5.195653 5.873895 7.407586 8.170809 2.399056 2.386489 1.510759 1.397910 0.000000 6.716464 3.287317 3.763276 4.902242 5.748218 6.897841 1.523286 2.583328 2.590556 3.767425 3.765723 0.000000 7.822857 3.074977 4.642288 4.884354 6.492820 7.000018 3.751761 2.618415 3.711403 1.388634 2.429396 5.090877 0.000000 9.757917 4.800502 6.453954 7.021741 8.629629 9.293011 3.753365 3.701198 2.630708 2.409053 1.390416 5.101030 2.805699 0.000000 9.126365 4.434487 6.028467 6.223544 7.866510 8.286524 4.748606 3.867818 4.306416 2.414825 2.812041 6.161048 1.403464 2.444386 0.000000 9.997741 5.124254 6.791963 7.157026 8.817066 9.331590 4.725737 4.264554 3.863914 2.762810 2.406418 6.142169 2.411638 1.399053 1.401575 0.000000 4.643137 1.346976 1.352067 1.347172 2.692762 3.501834 3.533010 2.501133 4.845696 3.658112 4.819947 3.821993 4.082084 6.041331 5.479551 6.301524 0.000000 9.769710 5.456696 6.926960 6.889790 8.499724 8.725725 6.169302 5.145174 5.813368 3.800293 4.321042 7.566939 2.527943 3.828237 1.509316 2.534374 6.340288 0.000000 2.402137 3.499017 1.331763 2.667901 1.324919 3.476339 5.108173 4.192427 6.369317 5.427371 6.524936 4.824004 5.825265 7.770087 7.202734 8.050186 2.257156 7.970400 0.000000 4.037576 3.490093 2.681609 1.337072 1.358848 1.345802 5.682581 4.765078 7.076008 5.838634 7.053158 5.718424 6.012562 8.226774 7.360267 8.346968 2.265782 7.940774 2.250311 0.000000 1.415008 4.716970 2.394436 4.182367 2.447289 4.750129 5.868202 5.072432 6.987770 6.297208 7.266899 5.324166 6.763563 8.501671 8.087408 8.851143 3.626096 8.884084 1.516254 3.660723 0.000000 2.379699 5.265541 3.130482 4.915409 3.338513 5.506738 5.883770 5.473917 7.029673 6.845918 7.610466 4.974217 7.561098 8.919098 8.891009 9.479400 4.306004 9.856321 2.514712 4.461836 1.517727 0.000000 7.788622 2.600878 4.327200 4.520526 6.185072 6.692900 1.097448 2.142030 2.152108 2.800405 2.805442 2.151747 4.006315 4.022184 4.948074 4.932715 3.697672 6.309839 5.530739 5.685867 6.475286 6.492002 0.000000 5.628530 2.057952 2.402589 3.913140 4.756738 6.059099 2.177609 1.092705 2.897863 2.145324 2.948969 2.686025 3.077169 4.208584 4.313469 4.744974 2.586410 5.526816 3.697009 4.767002 4.319147 4.751701 3.027970 0.000000 8.234713 4.321257 5.208744 6.501079 7.541111 8.731267 2.183535 2.919771 1.098121 2.975765 2.152263 2.699756 4.244676 3.093307 4.807731 4.322579 5.266269 6.295382 6.459609 7.490545 6.843991 6.804070 3.044225 2.974838 0.000000 9.311674 4.522803 5.995271 6.708817 8.168555 8.956061 2.213354 3.385372 1.093143 3.267076 2.188602 3.066748 4.511098 2.928014 4.926903 4.265866 5.679333 6.418674 7.276722 7.851224 7.921389 7.848762 2.405280 3.944277 1.763420 0.000000 6.072443 3.060969 3.246710 4.207164 4.932951 6.028502 2.174334 2.853693 3.535266 4.251514 4.531619 1.093953 5.457517 5.905871 6.658314 6.824574 3.281034 7.976494 4.141128 4.900824 4.737795 4.329837 2.497287 2.947510 3.743185 4.017175 0.000000 7.632559 4.233626 4.814569 5.804674 6.680759 7.733686 2.170738 3.530469 2.861852 4.535648 4.253324 1.094621 5.902316 5.478558 6.854900 6.654095 4.820446 8.306971 5.810575 6.620131 6.254130 5.723288 2.505965 3.727621 2.950074 2.952210 1.767479 0.000000 6.327812 3.736024 3.698360 5.317053 5.800499 7.262194 2.169238 2.846015 2.856612 3.978680 3.976561 1.095054 5.261400 5.269930 6.313456 6.293823 4.108339 7.706321 4.704729 6.000293 4.917410 4.526993 3.068807 2.523186 2.544377 3.496001 1.769748 1.771307 0.000000 6.645972 1.011742 3.216430 2.412631 4.566016 4.623369 2.918119 2.120772 4.037462 2.723737 3.767444 3.864271 3.129485 4.838971 4.366902 5.069541 2.007042 5.301288 4.263518 3.739975 5.589385 6.138782 2.612806 2.958765 4.816879 4.667340 3.634751 4.667550 4.491584 0.000000 7.221071 2.890913 4.232196 4.260238 5.811202 6.217917 4.268630 2.894393 4.538536 2.151648 3.411716 5.476994 1.086299 3.891956 2.161828 3.400578 3.624182 2.733779 5.275180 5.298707 6.292441 7.252432 4.488553 3.232120 5.045458 5.391998 5.649727 6.388389 5.636637 2.947404 0.000000 10.619203 5.709461 7.332604 7.966358 9.556530 10.254031 4.290263 4.543191 2.926260 3.399882 2.157357 5.515007 3.891322 1.085684 3.422992 2.158002 6.963228 4.691543 8.657873 9.176634 9.323278 9.624122 4.531567 5.020783 3.256778 2.883000 6.420089 5.702269 5.671730 5.741655 4.977599 0.000000 10.140525 5.580717 7.233178 6.825605 8.620467 8.554103 6.484867 5.497516 6.264004 4.229959 4.807144 7.926254 2.970445 4.366519 2.158393 3.131498 6.467366 1.096123 8.239881 7.906376 9.291124 10.275406 6.446335 6.026990 6.889964 6.785085 8.249899 8.641864 8.197530 5.234590 3.023424 5.213082 0.000000 10.683838 6.444915 7.887458 7.963341 9.532236 9.813688 6.905691 5.992766 6.341346 4.567292 4.833323 8.308679 3.420859 4.056599 2.163749 2.665536 7.363686 1.092666 8.949426 9.013102 9.788064 10.739528 7.079786 6.333484 6.747744 6.868319 8.810316 8.990126 8.399693 6.310919 3.763567 4.736237 1.765754 0.000000 9.179522 5.467228 6.625263 6.670650 8.059729 8.364445 6.479937 5.261969 6.271469 4.088844 4.838591 7.775183 2.736646 4.549372 2.162402 3.359284 6.150415 1.093761 7.553673 7.590543 8.404372 9.492467 6.717854 5.474803 6.657943 7.006640 8.104593 8.613172 7.820898 5.426508 2.580858 5.474350 1.762287 1.770939 0.000000 2.016108 4.775246 2.557091 4.648974 3.243689 5.496442 5.773452 4.880522 6.698380 5.950887 6.883794 5.340012 6.364060 8.039214 7.610753 8.347573 3.872416 8.389826 2.134351 4.332774 1.092097 2.166858 6.514627 3.976188 6.443042 7.692982 4.962197 6.309317 4.774413 5.716212 5.941331 8.850383 8.905290 9.226467 7.869745 0.000000 2.619767 6.240001 4.078549 5.967308 4.260379 6.466680 6.691046 6.313166 7.713237 7.626509 8.324843 5.711410 8.337912 9.596340 9.622179 10.171787 5.322554 10.579012 3.456449 5.465546 2.148698 1.092271 7.381623 5.492347 7.355673 8.535555 5.176032 6.396632 5.114556 7.148581 8.054155 10.259309 11.069628 11.414693 10.173739 2.488793 0.000000 2.656529 5.560272 3.554721 4.866697 3.186252 5.120483 6.292301 5.971763 7.569678 7.410872 8.199399 5.332640 8.135333 9.545849 9.504474 10.119257 4.513280 10.461429 2.764397 4.255867 2.156588 1.093067 6.747922 5.401069 7.452203 8.316158 4.516259 5.998842 5.070879 6.325976 7.784748 10.256767 10.787416 11.392780 10.124150 3.070697 1.782094 0.000000 3.326500 4.754495 2.896090 4.837613 3.774748 5.831213 4.983364 4.765205 6.087510 6.165972 6.793800 3.966292 7.029585 8.120117 8.333553 8.794254 4.021054 9.416811 2.762929 4.674853 2.148884 1.092248 5.638602 4.061926 5.830926 6.863973 3.401489 4.678647 3.477837 5.651113 6.863916 8.759965 9.860031 10.269198 9.156523 2.509571 1.775585 1.778646 0.000000 4.638582 5.487669 4.604783 3.218508 2.483839 1.008149 7.670753 6.802539 9.094832 7.829372 9.064126 7.615965 7.882199 10.204497 9.175108 10.241662 4.307587 9.578454 3.793702 2.044421 4.838962 5.573768 7.586540 6.798620 9.521221 9.830832 6.704698 8.445818 7.907113 5.591732 7.069924 11.168176 9.432155 10.659933 9.150547 5.662159 6.442127 5.090564 6.065508 0.000000 5.816026 4.713023 4.626924 2.503876 3.228938 1.008219 6.973979 6.147402 8.361755 7.012211 8.221141 7.186330 7.002488 9.278897 8.221103 9.266756 3.837561 8.600274 4.293872 2.048534 5.654097 6.381239 6.689255 6.412894 8.961663 9.004582 6.347140 7.972952 7.671123 4.521847 6.230346 10.234863 8.306518 9.692279 8.312318 6.352640 7.376717 5.991752 6.606570 1.744539 0.000000 11.011835 6.190888 7.858519 8.181081 9.859579 10.320833 5.745612 5.348818 4.767899 3.848559 3.387811 7.152144 3.394452 2.150469 2.150165 1.085754 7.364157 2.729412 9.104099 9.371569 9.886601 10.533406 5.914216 5.808717 5.170556 5.032706 7.870873 7.600569 7.290134 6.086818 4.297376 2.474512 3.286078 2.424905 3.651382 9.346311 11.201534 11.191514 9.848199 11.233400 10.220216 0.000000 C16H20FN5 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 0 0 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8193,.089,2.0751;.1809,-.2901,-.9423;-1.6966,.1756,.3453;-1.745,-1.446,-1.407;-3.7177,-.9768,-.1379;-3.7189,-2.5569,-1.814;1.4021,1.9124,-1.1334;1.0563,.6609,-.2778;2.7799,2.3612,-.5887;2.4184,.0914,.0635;3.4013,1.0705,-.1087;.3245,2.989,-1.1252;2.7393,-1.1833,.5111;4.728,.7673,.1762;4.0752,-1.5053,.7961;5.0542,-.5169,.6254;-1.1153,-.5204,-.6576;4.4457,-2.8976,1.2459;-2.9848,-.1027,.5362;-3.0335,-1.6396,-1.1069;-3.6524,.7381,1.6069;-4.0419,2.1108,1.0898;1.5504,1.5553,-2.1605;.55,.9754,.638;2.6447,3.0525,.2537;3.3819,2.8805,-1.339;-.6219,2.6069,-1.5189;.6205,3.8442,-1.741;.1439,3.3514,-.1078;.5658,-.8229,-1.7115;1.962,-1.932,.6354;5.507,1.5126,.0482;4.4809,-3.5868,.3942;5.4273,-2.916,1.7255;3.7126,-3.2957,1.9533;-2.9789,.815,2.4632;-4.5177,2.6846,1.8882;-4.7353,2.0176,.2501;-3.1504,2.6464,.7561;-4.6938,-2.7188,-1.615;-3.2669,-3.0689,-2.5556;6.0905,-.7572,.8424; 0.4574483 0.1425325 0.1280240 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= 604 RedAO= T EigKep= 1.13D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.00D-07 NBFU= 601 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= 618 616 616 617 618 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.753997279868 -995.753997280 1 9.914823151337e+02 -5.849679928921e+03 2.098445013090e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323825034 LenY= 11323432532 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. PT315.400S Fri May 5 22:25:36 2023 -24.66401 -14.34059 -14.33417 -14.30727 -14.30673 -14.30599 -10.28817 -10.28676 -10.25750 -10.25638 -10.21103 -10.18108 -10.17429 -10.17368 -10.17328 -10.17104 -10.16916 -10.16877 -10.16648 -10.16537 -10.15921 -10.15274 -1.19314 -1.03556 -0.96915 -0.93623 -0.89146 -0.86889 -0.86182 -0.81990 -0.77972 -0.76395 -0.75144 -0.71102 -0.69772 -0.68645 -0.65223 -0.64855 -0.61987 -0.60252 -0.59005 -0.57177 -0.56277 -0.55371 -0.51676 -0.51030 -0.49074 -0.48672 -0.47966 -0.47381 -0.46583 -0.45599 -0.45537 -0.44752 -0.42858 -0.42009 -0.41698 -0.40739 -0.40259 -0.40024 -0.39604 -0.39224 -0.38628 -0.38447 -0.37706 -0.36177 -0.35386 -0.35169 -0.34925 -0.34305 -0.33433 -0.32847 -0.32431 -0.32076 -0.27786 -0.27290 -0.25884 -0.25505 -0.24126 -0.23300 -0.03281 -0.01843 -0.00901 -0.00428 0.00213 0.01264 0.01513 0.01967 0.02672 0.02948 0.03531 0.04038 0.04212 0.04664 0.04790 0.05430 0.05580 0.05957 0.06583 0.07057 0.07201 0.07542 0.07642 0.08366 0.08761 0.08940 0.09279 0.09611 0.10140 0.10246 0.10523 0.11531 0.11590 0.11773 0.12281 0.12319 0.12923 0.13077 0.13397 0.13655 0.13879 0.14246 0.14673 0.14855 0.15350 0.15791 0.16248 0.16565 0.16839 0.16871 0.17279 0.17614 0.17989 0.18039 0.18294 0.18994 0.19081 0.19375 0.19675 0.19859 0.20196 0.20596 0.20826 0.20876 0.21368 0.21569 0.21744 0.22109 0.22505 0.22666 0.22849 0.23247 0.23339 0.23663 0.23865 0.24124 0.24425 0.24768 0.24956 0.25324 0.25461 0.25570 0.25972 0.26086 0.26415 0.26729 0.27207 0.27590 0.27719 0.27758 0.27945 0.28390 0.28653 0.29464 0.29738 0.29856 0.30612 0.30636 0.30992 0.31357 0.31797 0.31883 0.32130 0.32719 0.32957 0.33282 0.34095 0.34482 0.34828 0.34892 0.35545 0.35927 0.36169 0.36628 0.37202 0.37438 0.37926 0.38718 0.38999 0.39432 0.40304 0.40675 0.40862 0.41780 0.42084 0.43277 0.43706 0.44175 0.45229 0.45513 0.46019 0.46644 0.47775 0.48722 0.48963 0.49667 0.50320 0.50880 0.51092 0.52139 0.53079 0.53213 0.54159 0.55725 0.56464 0.56672 0.57356 0.57616 0.58435 0.58892 0.59347 0.59540 0.60275 0.61060 0.61488 0.62442 0.63660 0.63927 0.64798 0.65535 0.65756 0.66279 0.66514 0.67271 0.67622 0.67952 0.68200 0.69114 0.69332 0.69707 0.70094 0.70837 0.71176 0.71931 0.72323 0.72386 0.72982 0.73367 0.73622 0.73907 0.74357 0.75253 0.75796 0.76294 0.77566 0.78043 0.78315 0.79265 0.79693 0.79851 0.80770 0.81574 0.82846 0.83611 0.84444 0.85016 0.85664 0.86230 0.86638 0.87565 0.88163 0.88859 0.90622 0.91238 0.91902 0.92236 0.93065 0.94029 0.94540 0.94952 0.95562 0.95852 0.96200 0.97198 0.98018 0.98736 0.99283 1.00149 1.01075 1.01527 1.01959 1.03065 1.04446 1.04810 1.05267 1.06219 1.06429 1.07789 1.08521 1.09681 1.10203 1.12279 1.13185 1.14444 1.15296 1.16943 1.18524 1.19268 1.19905 1.20723 1.23440 1.26266 1.27349 1.29212 1.29380 1.31667 1.32180 1.33114 1.33733 1.35371 1.35863 1.37011 1.38233 1.38823 1.39956 1.40490 1.41431 1.42071 1.43448 1.44784 1.45782 1.46790 1.48627 1.48972 1.49806 1.50683 1.51271 1.51926 1.52741 1.53169 1.53996 1.54196 1.54490 1.55552 1.56326 1.56626 1.57378 1.58288 1.59276 1.59827 1.60557 1.60743 1.61307 1.61690 1.61915 1.63258 1.63800 1.64976 1.65402 1.66207 1.66727 1.67526 1.67908 1.68740 1.69657 1.70582 1.71904 1.72127 1.73198 1.73407 1.74401 1.74862 1.75385 1.76123 1.77380 1.77667 1.79417 1.79923 1.80885 1.81936 1.82567 1.83018 1.83873 1.85165 1.87493 1.88726 1.89176 1.90469 1.90771 1.92023 1.93218 1.94190 1.94952 1.97061 1.97544 1.99049 1.99390 2.01299 2.01882 2.02818 2.04040 2.04601 2.05824 2.08120 2.09699 2.09885 2.11166 2.11720 2.13658 2.14141 2.14479 2.15268 2.16020 2.17252 2.17545 2.19143 2.20165 2.20668 2.21650 2.23694 2.25588 2.26472 2.26931 2.28373 2.29299 2.29949 2.31678 2.33284 2.34062 2.35544 2.38229 2.39111 2.39459 2.40555 2.42284 2.44243 2.45194 2.46626 2.47622 2.48975 2.49774 2.51118 2.51588 2.53816 2.54727 2.55629 2.55920 2.56161 2.56386 2.57189 2.58224 2.59131 2.59592 2.59980 2.61015 2.62511 2.63766 2.64884 2.64945 2.65852 2.66018 2.67020 2.67737 2.69006 2.70089 2.71813 2.72777 2.73185 2.73957 2.74399 2.75317 2.76608 2.77579 2.78266 2.79657 2.80794 2.81317 2.82209 2.83284 2.83715 2.85725 2.86533 2.87684 2.88753 2.89322 2.91117 2.91525 2.91719 2.92223 2.92851 2.93771 2.94256 2.94799 2.95918 2.96741 2.98716 3.00215 3.01130 3.04038 3.08231 3.08913 3.09772 3.10906 3.12616 3.14016 3.15579 3.17473 3.22047 3.24829 3.25898 3.30955 3.33429 3.36900 3.40557 3.41200 3.45921 3.47022 3.48711 3.55079 3.59432 3.62016 3.63991 3.65200 3.68389 3.69164 3.71839 3.74471 3.77603 3.78474 3.79700 3.80723 3.81058 3.82654 3.83142 3.83897 3.84313 3.84555 3.86583 3.90745 3.94456 3.94696 3.96117 3.98181 4.00383 4.04474 4.06182 4.15567 4.17225 4.20798 4.27012 4.28290 4.36472 4.38169 4.39689 4.42386 4.46398 4.50902 4.77617 4.78178 4.81713 4.86162 4.87223 4.90878 5.16409 5.30044 5.31092 6.38025 6.43986 6.63924 23.58709 23.77361 23.82997 23.86279 23.88608 23.89500 23.92291 23.92642 23.93041 23.96811 23.98102 23.98809 23.99351 24.08721 24.10987 24.19069 35.51848 35.65658 35.67592 35.74987 35.75954 66.82779 1-A. Mulliken charges: 1 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 F N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.194268 -0.130977 -0.071801 -0.210816 -0.254612 -0.517106 0.387738 -0.605131 -1.070186 0.166766 0.625412 -0.632591 0.001197 -0.088098 0.361886 -1.044245 -0.100578 -0.420444 -0.100612 0.399831 0.014162 -0.392624 0.161998 0.209638 0.187246 0.178706 0.155769 0.154562 0.159907 0.350499 0.152454 0.146531 0.178565 0.154108 0.159030 0.198889 0.172973 0.177822 0.175678 0.328196 0.324932 0.149592 -0.00000 3.4464 0.4521 -3.0346 4.6142 -138.1785 -114.7254 -128.8054 1.7031 12.8933 6.0007 -10.9421 12.5110 -1.5690 1.7031 12.8933 6.0007 72.8385 -25.8341 -10.7748 -40.0269 -18.6415 -67.1448 -25.3762 -13.4220 -15.4155 -49.6862 -8454.0258 -2177.8752 -1002.4200 93.7035 423.2157 113.5055 92.4086 -15.1299 72.2676 -1483.5410 -1612.5164 -467.4566 127.1928 66.7310 49.9575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON APULGAR 2023-05-05T00:00:00.000 0 Wavefunction indaziflam CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-995.7539973 RMSD=3.514e-09 Dipole=-1.3102853,0.0072462,1.2564305 Quadrupole=-7.4120492,10.2894648,-2.8774156,-2.7480959,9.5304221,-2.7386318 PG=C01 [X(C16H20F1N5)] 0 4.7233875486 0.3981059832 -2.1989286556 0 -0.160946558 -0.4114908306 0.9217464752 0 1.6674488754 0.2339130055 -0.3589155005 0 1.7802598363 -1.6114209735 1.1525763841 0 3.7045236282 -0.9645553288 -0.1128834848 0 3.7672445888 -2.7585542124 1.3306435092 0 -1.3727645074 1.738817981 1.456796196 0 -1.0599091903 0.6173485991 0.4261911982 0 -2.7696420192 2.2515371031 1.0299180681 0 -2.4341990012 0.0936636176 0.0610602061 0 -3.4093274466 1.0356299416 0.4016149306 0 -0.2955482594 2.8112978029 1.5557592115 0 -2.7723344139 -1.1095321937 -0.5441579188 0 -4.7459412516 0.768189482 0.1273957059 0 -4.1182065703 -1.3956011015 -0.8207509937 0 -5.0894890772 -0.4441431176 -0.4805293732 0 1.1236271531 -0.5950094494 0.5604492775 0 -4.506033387 -2.7151805419 -1.4423094892 0 2.9475241247 -0.0100224401 -0.6336799089 0 3.056530628 -1.7564270474 0.7812715857 0 3.57515103 0.9720123583 -1.6035859709 0 3.9845262423 2.2631094648 -0.918767426 0 -1.4828165836 1.2442621658 2.430292211 0 -0.5879866724 1.0560803076 -0.4563092449 0 -2.6655299831 3.0519339483 0.2853407735 0 -3.3428723541 2.6609325361 1.8658390045 0 0.6646905266 2.3832984403 1.858232756 0 -0.5678320656 3.5731737916 2.2930525316 0 -0.152820969 3.309881667 0.5912972309 0 -0.5171727467 -1.0459972365 1.6246870545 0 -2.0007472928 -1.8307560103 -0.7981940326 0 -5.5191729258 1.4855791775 0.3846395732 0 -4.5098605408 -3.5142545433 -0.6920083485 0 -5.5048594147 -2.6723523711 -1.8832534768 0 -3.8000933149 -3.0097189069 -2.2241078445 0 2.8702315217 1.1619602292 -2.4157955062 0 4.4305577346 2.9425885274 -1.6484392915 0 4.7088049842 2.0592592071 -0.1258863846 0 3.1064585518 2.7441698982 -0.4822088087 0 4.7339956605 -2.8874635912 1.0754209502 0 3.3429850066 -3.3690378076 2.0116862674 0 -6.1333666507 -0.6572401857 -0.6897437644 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H20FN5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7234,.3981,-2.1989;-.1609,-.4115,.9217;1.6674,.2339,-.3589;1.7803,-1.6114,1.1526;3.7045,-.9646,-.1129;3.7672,-2.7586,1.3306;-1.3728,1.7388,1.4568;-1.0599,.6173,.4262;-2.7696,2.2515,1.0299;-2.4342,.0937,.0611;-3.4093,1.0356,.4016;-.2955,2.8113,1.5558;-2.7723,-1.1095,-.5442;-4.7459,.7682,.1274;-4.1182,-1.3956,-.8208;-5.0895,-.4441,-.4805;1.1236,-.595,.5604;-4.506,-2.7152,-1.4423;2.9475,-.01,-.6337;3.0565,-1.7564,.7813;3.5752,.972,-1.6036;3.9845,2.2631,-.9188;-1.4828,1.2443,2.4303;-.588,1.0561,-.4563;-2.6655,3.0519,.2853;-3.3429,2.6609,1.8658;.6647,2.3833,1.8582;-.5678,3.5732,2.2931;-.1528,3.3099,.5913;-.5172,-1.046,1.6247;-2.0007,-1.8308,-.7982;-5.5192,1.4856,.3846;-4.5099,-3.5143,-.692;-5.5049,-2.6724,-1.8833;-3.8001,-3.0097,-2.2241;2.8702,1.162,-2.4158;4.4306,2.9426,-1.6484;4.7088,2.0593,-.1259;3.1065,2.7442,-.4822;4.734,-2.8875,1.0754;3.343,-3.369,2.0117;-6.1334,-.6572,-.6897; oldchk=/home/apulgar/almacen/pesticidas/29_herbicides/indaziflam/gaussian/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum indaziflam CONF22 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 14 14 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 1 1 1 1 1 18.9984033 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 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 1 1 1 1 1 6.7500000 4.5500000 4.5500000 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 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 626 A 604 A 604 952 626 80 80 1764.0458182081 42 42 42 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 -0.0391687131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.852417 0.000000 3.570906 2.323719 0.000000 4.892115 2.293774 2.388010 0.000000 2.691935 4.039579 2.376243 2.392199 0.000000 4.830796 4.594191 4.027234 2.301246 2.303505 0.000000 7.233595 2.525591 3.847655 4.610663 5.962464 6.830956 0.000000 6.354986 1.453348 2.863895 3.682609 5.049044 5.959544 1.554902 0.000000 8.366968 3.729438 5.068278 5.969849 7.318748 8.241501 1.548022 2.440952 0.000000 7.512076 2.482668 4.125478 4.675509 6.231693 6.942974 2.404424 1.515335 2.389064 0.000000 8.562144 3.593977 5.195653 5.873895 7.407586 8.170809 2.399056 2.386489 1.510759 1.397910 0.000000 6.716464 3.287317 3.763276 4.902242 5.748218 6.897841 1.523286 2.583328 2.590556 3.767425 3.765723 0.000000 7.822857 3.074977 4.642288 4.884354 6.492820 7.000018 3.751761 2.618415 3.711403 1.388634 2.429396 5.090877 0.000000 9.757917 4.800502 6.453954 7.021741 8.629629 9.293011 3.753365 3.701198 2.630708 2.409053 1.390416 5.101030 2.805699 0.000000 9.126365 4.434487 6.028467 6.223544 7.866510 8.286524 4.748606 3.867818 4.306416 2.414825 2.812041 6.161048 1.403464 2.444386 0.000000 9.997741 5.124254 6.791963 7.157026 8.817066 9.331590 4.725737 4.264554 3.863914 2.762810 2.406418 6.142169 2.411638 1.399053 1.401575 0.000000 4.643137 1.346976 1.352067 1.347172 2.692762 3.501834 3.533010 2.501133 4.845696 3.658112 4.819947 3.821993 4.082084 6.041331 5.479551 6.301524 0.000000 9.769710 5.456696 6.926960 6.889790 8.499724 8.725725 6.169302 5.145174 5.813368 3.800293 4.321042 7.566939 2.527943 3.828237 1.509316 2.534374 6.340288 0.000000 2.402137 3.499017 1.331763 2.667901 1.324919 3.476339 5.108173 4.192427 6.369317 5.427371 6.524936 4.824004 5.825265 7.770087 7.202734 8.050186 2.257156 7.970400 0.000000 4.037576 3.490093 2.681609 1.337072 1.358848 1.345802 5.682581 4.765078 7.076008 5.838634 7.053158 5.718424 6.012562 8.226774 7.360267 8.346968 2.265782 7.940774 2.250311 0.000000 1.415008 4.716970 2.394436 4.182367 2.447289 4.750129 5.868202 5.072432 6.987770 6.297208 7.266899 5.324166 6.763563 8.501671 8.087408 8.851143 3.626096 8.884084 1.516254 3.660723 0.000000 2.379699 5.265541 3.130482 4.915409 3.338513 5.506738 5.883770 5.473917 7.029673 6.845918 7.610466 4.974217 7.561098 8.919098 8.891009 9.479400 4.306004 9.856321 2.514712 4.461836 1.517727 0.000000 7.788622 2.600878 4.327200 4.520526 6.185072 6.692900 1.097448 2.142030 2.152108 2.800405 2.805442 2.151747 4.006315 4.022184 4.948074 4.932715 3.697672 6.309839 5.530739 5.685867 6.475286 6.492002 0.000000 5.628530 2.057952 2.402589 3.913140 4.756738 6.059099 2.177609 1.092705 2.897863 2.145324 2.948969 2.686025 3.077169 4.208584 4.313469 4.744974 2.586410 5.526816 3.697009 4.767002 4.319147 4.751701 3.027970 0.000000 8.234713 4.321257 5.208744 6.501079 7.541111 8.731267 2.183535 2.919771 1.098121 2.975765 2.152263 2.699756 4.244676 3.093307 4.807731 4.322579 5.266269 6.295382 6.459609 7.490545 6.843991 6.804070 3.044225 2.974838 0.000000 9.311674 4.522803 5.995271 6.708817 8.168555 8.956061 2.213354 3.385372 1.093143 3.267076 2.188602 3.066748 4.511098 2.928014 4.926903 4.265866 5.679333 6.418674 7.276722 7.851224 7.921389 7.848762 2.405280 3.944277 1.763420 0.000000 6.072443 3.060969 3.246710 4.207164 4.932951 6.028502 2.174334 2.853693 3.535266 4.251514 4.531619 1.093953 5.457517 5.905871 6.658314 6.824574 3.281034 7.976494 4.141128 4.900824 4.737795 4.329837 2.497287 2.947510 3.743185 4.017175 0.000000 7.632559 4.233626 4.814569 5.804674 6.680759 7.733686 2.170738 3.530469 2.861852 4.535648 4.253324 1.094621 5.902316 5.478558 6.854900 6.654095 4.820446 8.306971 5.810575 6.620131 6.254130 5.723288 2.505965 3.727621 2.950074 2.952210 1.767479 0.000000 6.327812 3.736024 3.698360 5.317053 5.800499 7.262194 2.169238 2.846015 2.856612 3.978680 3.976561 1.095054 5.261400 5.269930 6.313456 6.293823 4.108339 7.706321 4.704729 6.000293 4.917410 4.526993 3.068807 2.523186 2.544377 3.496001 1.769748 1.771307 0.000000 6.645972 1.011742 3.216430 2.412631 4.566016 4.623369 2.918119 2.120772 4.037462 2.723737 3.767444 3.864271 3.129485 4.838971 4.366902 5.069541 2.007042 5.301288 4.263518 3.739975 5.589385 6.138782 2.612806 2.958765 4.816879 4.667340 3.634751 4.667550 4.491584 0.000000 7.221071 2.890913 4.232196 4.260238 5.811202 6.217917 4.268630 2.894393 4.538536 2.151648 3.411716 5.476994 1.086299 3.891956 2.161828 3.400578 3.624182 2.733779 5.275180 5.298707 6.292441 7.252432 4.488553 3.232120 5.045458 5.391998 5.649727 6.388389 5.636637 2.947404 0.000000 10.619203 5.709461 7.332604 7.966358 9.556530 10.254031 4.290263 4.543191 2.926260 3.399882 2.157357 5.515007 3.891322 1.085684 3.422992 2.158002 6.963228 4.691543 8.657873 9.176634 9.323278 9.624122 4.531567 5.020783 3.256778 2.883000 6.420089 5.702269 5.671730 5.741655 4.977599 0.000000 10.140525 5.580717 7.233178 6.825605 8.620467 8.554103 6.484867 5.497516 6.264004 4.229959 4.807144 7.926254 2.970445 4.366519 2.158393 3.131498 6.467366 1.096123 8.239881 7.906376 9.291124 10.275406 6.446335 6.026990 6.889964 6.785085 8.249899 8.641864 8.197530 5.234590 3.023424 5.213082 0.000000 10.683838 6.444915 7.887458 7.963341 9.532236 9.813688 6.905691 5.992766 6.341346 4.567292 4.833323 8.308679 3.420859 4.056599 2.163749 2.665536 7.363686 1.092666 8.949426 9.013102 9.788064 10.739528 7.079786 6.333484 6.747744 6.868319 8.810316 8.990126 8.399693 6.310919 3.763567 4.736237 1.765754 0.000000 9.179522 5.467228 6.625263 6.670650 8.059729 8.364445 6.479937 5.261969 6.271469 4.088844 4.838591 7.775183 2.736646 4.549372 2.162402 3.359284 6.150415 1.093761 7.553673 7.590543 8.404372 9.492467 6.717854 5.474803 6.657943 7.006640 8.104593 8.613172 7.820898 5.426508 2.580858 5.474350 1.762287 1.770939 0.000000 2.016108 4.775246 2.557091 4.648974 3.243689 5.496442 5.773452 4.880522 6.698380 5.950887 6.883794 5.340012 6.364060 8.039214 7.610753 8.347573 3.872416 8.389826 2.134351 4.332774 1.092097 2.166858 6.514627 3.976188 6.443042 7.692982 4.962197 6.309317 4.774413 5.716212 5.941331 8.850383 8.905290 9.226467 7.869745 0.000000 2.619767 6.240001 4.078549 5.967308 4.260379 6.466680 6.691046 6.313166 7.713237 7.626509 8.324843 5.711410 8.337912 9.596340 9.622179 10.171787 5.322554 10.579012 3.456449 5.465546 2.148698 1.092271 7.381623 5.492347 7.355673 8.535555 5.176032 6.396632 5.114556 7.148581 8.054155 10.259309 11.069628 11.414693 10.173739 2.488793 0.000000 2.656529 5.560272 3.554721 4.866697 3.186252 5.120483 6.292301 5.971763 7.569678 7.410872 8.199399 5.332640 8.135333 9.545849 9.504474 10.119257 4.513280 10.461429 2.764397 4.255867 2.156588 1.093067 6.747922 5.401069 7.452203 8.316158 4.516259 5.998842 5.070879 6.325976 7.784748 10.256767 10.787416 11.392780 10.124150 3.070697 1.782094 0.000000 3.326500 4.754495 2.896090 4.837613 3.774748 5.831213 4.983364 4.765205 6.087510 6.165972 6.793800 3.966292 7.029585 8.120117 8.333553 8.794254 4.021054 9.416811 2.762929 4.674853 2.148884 1.092248 5.638602 4.061926 5.830926 6.863973 3.401489 4.678647 3.477837 5.651113 6.863916 8.759965 9.860031 10.269198 9.156523 2.509571 1.775585 1.778646 0.000000 4.638582 5.487669 4.604783 3.218508 2.483839 1.008149 7.670753 6.802539 9.094832 7.829372 9.064126 7.615965 7.882199 10.204497 9.175108 10.241662 4.307587 9.578454 3.793702 2.044421 4.838962 5.573768 7.586540 6.798620 9.521221 9.830832 6.704698 8.445818 7.907113 5.591732 7.069924 11.168176 9.432155 10.659933 9.150547 5.662159 6.442127 5.090564 6.065508 0.000000 5.816026 4.713023 4.626924 2.503876 3.228938 1.008219 6.973979 6.147402 8.361755 7.012211 8.221141 7.186330 7.002488 9.278897 8.221103 9.266756 3.837561 8.600274 4.293872 2.048534 5.654097 6.381239 6.689255 6.412894 8.961663 9.004582 6.347140 7.972952 7.671123 4.521847 6.230346 10.234863 8.306518 9.692279 8.312318 6.352640 7.376717 5.991752 6.606570 1.744539 0.000000 11.011835 6.190888 7.858519 8.181081 9.859579 10.320833 5.745612 5.348818 4.767899 3.848559 3.387811 7.152144 3.394452 2.150469 2.150165 1.085754 7.364157 2.729412 9.104099 9.371569 9.886601 10.533406 5.914216 5.808717 5.170556 5.032706 7.870873 7.600569 7.290134 6.086818 4.297376 2.474512 3.286078 2.424905 3.651382 9.346311 11.201534 11.191514 9.848199 11.233400 10.220216 0.000000 C16H20FN5 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 0 0 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8193,.089,2.0751;.1809,-.2901,-.9423;-1.6966,.1756,.3453;-1.745,-1.446,-1.407;-3.7177,-.9768,-.1379;-3.7189,-2.5569,-1.814;1.4021,1.9124,-1.1334;1.0563,.6609,-.2778;2.7799,2.3612,-.5887;2.4184,.0914,.0635;3.4013,1.0705,-.1087;.3245,2.989,-1.1252;2.7393,-1.1833,.5111;4.728,.7673,.1762;4.0752,-1.5053,.7961;5.0542,-.5169,.6254;-1.1153,-.5204,-.6576;4.4457,-2.8976,1.2459;-2.9848,-.1027,.5362;-3.0335,-1.6396,-1.1069;-3.6524,.7381,1.6069;-4.0419,2.1108,1.0898;1.5504,1.5553,-2.1605;.55,.9754,.638;2.6447,3.0525,.2537;3.3819,2.8805,-1.339;-.6219,2.6069,-1.5189;.6205,3.8442,-1.741;.1439,3.3514,-.1078;.5658,-.8229,-1.7115;1.962,-1.932,.6354;5.507,1.5126,.0482;4.4809,-3.5868,.3942;5.4273,-2.916,1.7255;3.7126,-3.2957,1.9533;-2.9789,.815,2.4632;-4.5177,2.6846,1.8882;-4.7353,2.0176,.2501;-3.1504,2.6464,.7561;-4.6938,-2.7188,-1.615;-3.2669,-3.0689,-2.5556;6.0905,-.7572,.8424; 0.4574483 0.1425325 0.1280240 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= 604 RedAO= T EigKep= 1.13D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.00D-07 NBFU= 601 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= 618 616 616 617 618 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.753997279871 -995.753997280 1 9.914823151337e+02 -5.849679928921e+03 2.098445013090e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323825034 LenY= 11323432532 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 4.8105 257.74 0.0670 0.000 79 81 0.37712 80 81 0.56347 -995.577216049 2 Singlet-A 4.9863 248.65 0.0739 0.000 78 81 -0.10431 78 83 -0.16282 78 84 0.11341 79 81 0.11381 79 83 -0.18092 79 84 0.12762 80 82 0.59758 3 Singlet-A 5.0469 245.67 0.0094 0.000 75 81 -0.21416 78 81 -0.21565 79 81 0.48089 80 81 -0.35653 80 82 -0.14825 4 Singlet-A 5.2448 236.40 0.0073 0.000 75 81 -0.10029 76 81 0.69098 5 Singlet-A 5.2519 236.08 0.0016 0.000 75 81 0.55166 77 81 0.10839 78 81 0.27453 79 81 0.23906 80 81 -0.20279 6 Singlet-A 5.3697 230.90 0.0077 0.000 75 81 0.13721 77 81 0.45038 78 81 -0.34894 79 81 -0.13895 79 82 0.29147 7 Singlet-A 5.3726 230.77 0.0170 0.000 77 81 -0.19621 78 81 0.18371 79 81 0.10622 79 82 0.53718 79 83 0.11812 80 82 0.15264 80 83 0.22862 8 Singlet-A 5.5498 223.40 0.3530 0.000 77 81 0.10255 77 82 0.11018 78 82 0.15427 79 82 -0.20086 79 83 0.18279 80 83 0.58533 80 84 0.10951 9 Singlet-A 5.6124 220.91 0.0352 0.000 75 81 -0.27589 77 81 0.42265 78 81 0.32767 78 82 -0.11656 80 84 0.27947 10 Singlet-A 5.6828 218.17 0.0208 0.000 75 81 0.12235 77 81 -0.19429 77 82 -0.10572 78 81 -0.22424 78 82 -0.18101 80 84 0.56029 PT15519.700S Fri May 5 22:58:01 2023 -24.66401 -14.34059 -14.33417 -14.30727 -14.30673 -14.30599 -10.28817 -10.28676 -10.25750 -10.25638 -10.21103 -10.18108 -10.17429 -10.17368 -10.17328 -10.17104 -10.16916 -10.16877 -10.16648 -10.16537 -10.15921 -10.15274 -1.19314 -1.03556 -0.96915 -0.93623 -0.89146 -0.86889 -0.86182 -0.81990 -0.77972 -0.76395 -0.75144 -0.71102 -0.69772 -0.68645 -0.65223 -0.64855 -0.61987 -0.60252 -0.59005 -0.57177 -0.56277 -0.55371 -0.51676 -0.51030 -0.49074 -0.48672 -0.47966 -0.47381 -0.46583 -0.45599 -0.45537 -0.44752 -0.42858 -0.42009 -0.41698 -0.40739 -0.40259 -0.40024 -0.39604 -0.39224 -0.38628 -0.38447 -0.37706 -0.36177 -0.35386 -0.35169 -0.34925 -0.34305 -0.33433 -0.32847 -0.32431 -0.32076 -0.27786 -0.27290 -0.25884 -0.25505 -0.24126 -0.23300 -0.03281 -0.01843 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0.43706 0.44175 0.45229 0.45513 0.46019 0.46644 0.47775 0.48722 0.48963 0.49667 0.50320 0.50880 0.51092 0.52139 0.53079 0.53213 0.54159 0.55725 0.56464 0.56672 0.57356 0.57616 0.58435 0.58892 0.59347 0.59540 0.60275 0.61060 0.61488 0.62442 0.63660 0.63927 0.64798 0.65535 0.65756 0.66279 0.66514 0.67271 0.67622 0.67952 0.68200 0.69114 0.69332 0.69707 0.70094 0.70837 0.71176 0.71931 0.72323 0.72386 0.72982 0.73367 0.73622 0.73907 0.74357 0.75253 0.75796 0.76294 0.77566 0.78043 0.78315 0.79265 0.79693 0.79851 0.80770 0.81574 0.82846 0.83611 0.84444 0.85016 0.85664 0.86230 0.86638 0.87565 0.88163 0.88859 0.90622 0.91238 0.91902 0.92236 0.93065 0.94029 0.94540 0.94952 0.95562 0.95852 0.96200 0.97198 0.98018 0.98736 0.99283 1.00149 1.01075 1.01527 1.01959 1.03065 1.04446 1.04810 1.05267 1.06219 1.06429 1.07789 1.08521 1.09681 1.10203 1.12279 1.13185 1.14444 1.15296 1.16943 1.18524 1.19268 1.19905 1.20723 1.23440 1.26266 1.27349 1.29212 1.29380 1.31667 1.32180 1.33114 1.33733 1.35371 1.35863 1.37011 1.38233 1.38823 1.39956 1.40490 1.41431 1.42071 1.43448 1.44784 1.45782 1.46790 1.48627 1.48972 1.49806 1.50683 1.51271 1.51926 1.52741 1.53169 1.53996 1.54196 1.54490 1.55552 1.56326 1.56626 1.57378 1.58288 1.59276 1.59827 1.60557 1.60743 1.61307 1.61690 1.61915 1.63258 1.63800 1.64976 1.65402 1.66207 1.66727 1.67526 1.67908 1.68740 1.69657 1.70582 1.71904 1.72127 1.73198 1.73407 1.74401 1.74862 1.75385 1.76123 1.77380 1.77667 1.79417 1.79923 1.80885 1.81936 1.82567 1.83018 1.83873 1.85165 1.87493 1.88726 1.89176 1.90469 1.90771 1.92023 1.93218 1.94190 1.94952 1.97061 1.97544 1.99049 1.99390 2.01299 2.01882 2.02818 2.04040 2.04601 2.05824 2.08120 2.09699 2.09885 2.11166 2.11720 2.13658 2.14141 2.14479 2.15268 2.16020 2.17252 2.17545 2.19143 2.20165 2.20668 2.21650 2.23694 2.25588 2.26472 2.26931 2.28373 2.29299 2.29949 2.31678 2.33284 2.34062 2.35544 2.38229 2.39111 2.39459 2.40555 2.42284 2.44243 2.45194 2.46626 2.47622 2.48975 2.49774 2.51118 2.51588 2.53816 2.54727 2.55629 2.55920 2.56161 2.56386 2.57189 2.58224 2.59131 2.59592 2.59980 2.61015 2.62511 2.63766 2.64884 2.64945 2.65852 2.66018 2.67020 2.67737 2.69006 2.70089 2.71813 2.72777 2.73185 2.73957 2.74399 2.75317 2.76608 2.77579 2.78266 2.79657 2.80794 2.81317 2.82209 2.83284 2.83715 2.85725 2.86533 2.87684 2.88753 2.89322 2.91117 2.91525 2.91719 2.92223 2.92851 2.93771 2.94256 2.94799 2.95918 2.96741 2.98716 3.00215 3.01130 3.04038 3.08231 3.08913 3.09772 3.10906 3.12616 3.14016 3.15579 3.17473 3.22047 3.24829 3.25898 3.30955 3.33429 3.36900 3.40557 3.41200 3.45921 3.47022 3.48711 3.55079 3.59432 3.62016 3.63991 3.65200 3.68389 3.69164 3.71839 3.74471 3.77603 3.78474 3.79700 3.80723 3.81058 3.82654 3.83142 3.83897 3.84313 3.84555 3.86583 3.90745 3.94456 3.94696 3.96117 3.98181 4.00383 4.04474 4.06182 4.15567 4.17225 4.20798 4.27012 4.28290 4.36472 4.38169 4.39689 4.42386 4.46398 4.50902 4.77617 4.78178 4.81713 4.86162 4.87223 4.90878 5.16409 5.30044 5.31092 6.38025 6.43986 6.63924 23.58709 23.77361 23.82997 23.86279 23.88608 23.89500 23.92291 23.92642 23.93041 23.96811 23.98102 23.98809 23.99351 24.08721 24.10987 24.19069 35.51848 35.65658 35.67592 35.74987 35.75954 66.82779 1-A. Mulliken charges: 1 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 F N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.194268 -0.130977 -0.071801 -0.210816 -0.254612 -0.517106 0.387738 -0.605131 -1.070186 0.166766 0.625412 -0.632591 0.001197 -0.088098 0.361886 -1.044245 -0.100578 -0.420444 -0.100612 0.399831 0.014162 -0.392624 0.161998 0.209638 0.187246 0.178706 0.155769 0.154562 0.159907 0.350499 0.152454 0.146531 0.178565 0.154108 0.159030 0.198889 0.172973 0.177822 0.175678 0.328196 0.324932 0.149592 -0.00000 3.4464 0.4521 -3.0346 4.6142 -138.1785 -114.7254 -128.8054 1.7031 12.8933 6.0007 -10.9421 12.5110 -1.5690 1.7031 12.8933 6.0007 72.8385 -25.8341 -10.7748 -40.0269 -18.6415 -67.1448 -25.3762 -13.4220 -15.4155 -49.6862 -8454.0258 -2177.8752 -1002.4200 93.7035 423.2157 113.5055 92.4086 -15.1299 72.2676 -1483.5410 -1612.5164 -467.4566 127.1928 66.7310 49.9575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON APULGAR 2023-05-05T00:00:00.000 0 Electronic spectrum indaziflam CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-995.7539973 RMSD=3.278e-09 PG=C01 [X(C16H20F1N5)] 0 4.7233875486 0.3981059832 -2.1989286556 0 -0.160946558 -0.4114908306 0.9217464752 0 1.6674488754 0.2339130055 -0.3589155005 0 1.7802598363 -1.6114209735 1.1525763841 0 3.7045236282 -0.9645553288 -0.1128834848 0 3.7672445888 -2.7585542124 1.3306435092 0 -1.3727645074 1.738817981 1.456796196 0 -1.0599091903 0.6173485991 0.4261911982 0 -2.7696420192 2.2515371031 1.0299180681 0 -2.4341990012 0.0936636176 0.0610602061 0 -3.4093274466 1.0356299416 0.4016149306 0 -0.2955482594 2.8112978029 1.5557592115 0 -2.7723344139 -1.1095321937 -0.5441579188 0 -4.7459412516 0.768189482 0.1273957059 0 -4.1182065703 -1.3956011015 -0.8207509937 0 -5.0894890772 -0.4441431176 -0.4805293732 0 1.1236271531 -0.5950094494 0.5604492775 0 -4.506033387 -2.7151805419 -1.4423094892 0 2.9475241247 -0.0100224401 -0.6336799089 0 3.056530628 -1.7564270474 0.7812715857 0 3.57515103 0.9720123583 -1.6035859709 0 3.9845262423 2.2631094648 -0.918767426 0 -1.4828165836 1.2442621658 2.430292211 0 -0.5879866724 1.0560803076 -0.4563092449 0 -2.6655299831 3.0519339483 0.2853407735 0 -3.3428723541 2.6609325361 1.8658390045 0 0.6646905266 2.3832984403 1.858232756 0 -0.5678320656 3.5731737916 2.2930525316 0 -0.152820969 3.309881667 0.5912972309 0 -0.5171727467 -1.0459972365 1.6246870545 0 -2.0007472928 -1.8307560103 -0.7981940326 0 -5.5191729258 1.4855791775 0.3846395732 0 -4.5098605408 -3.5142545433 -0.6920083485 0 -5.5048594147 -2.6723523711 -1.8832534768 0 -3.8000933149 -3.0097189069 -2.2241078445 0 2.8702315217 1.1619602292 -2.4157955062 0 4.4305577346 2.9425885274 -1.6484392915 0 4.7088049842 2.0592592071 -0.1258863846 0 3.1064585518 2.7441698982 -0.4822088087 0 4.7339956605 -2.8874635912 1.0754209502 0 3.3429850066 -3.3690378076 2.0116862674 0 -6.1333666507 -0.6572401857 -0.6897437644 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H20FN5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7234,.3981,-2.1989;-.1609,-.4115,.9217;1.6674,.2339,-.3589;1.7803,-1.6114,1.1526;3.7045,-.9646,-.1129;3.7672,-2.7586,1.3306;-1.3728,1.7388,1.4568;-1.0599,.6173,.4262;-2.7696,2.2515,1.0299;-2.4342,.0937,.0611;-3.4093,1.0356,.4016;-.2955,2.8113,1.5558;-2.7723,-1.1095,-.5442;-4.7459,.7682,.1274;-4.1182,-1.3956,-.8208;-5.0895,-.4441,-.4805;1.1236,-.595,.5604;-4.506,-2.7152,-1.4423;2.9475,-.01,-.6337;3.0565,-1.7564,.7813;3.5752,.972,-1.6036;3.9845,2.2631,-.9188;-1.4828,1.2443,2.4303;-.588,1.0561,-.4563;-2.6655,3.0519,.2853;-3.3429,2.6609,1.8658;.6647,2.3833,1.8582;-.5678,3.5732,2.2931;-.1528,3.3099,.5913;-.5172,-1.046,1.6247;-2.0007,-1.8308,-.7982;-5.5192,1.4856,.3846;-4.5099,-3.5143,-.692;-5.5049,-2.6724,-1.8833;-3.8001,-3.0097,-2.2241;2.8702,1.162,-2.4158;4.4306,2.9426,-1.6484;4.7088,2.0593,-.1259;3.1065,2.7442,-.4822;4.734,-2.8875,1.0754;3.343,-3.369,2.0117;-6.1334,-.6572,-.6897; oldchk=/home/apulgar/almacen/pesticidas/29_herbicides/indaziflam/gaussian/octan #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point indaziflam CONF22 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 14 14 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 1 1 1 1 1 18.9984033 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 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 1 1 1 1 1 6.7500000 4.5500000 4.5500000 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 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 1170 A 1038 A 1038 1496 1170 80 80 1764.0458182081 42 42 42 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 -0.0391687131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.852417 0.000000 3.570906 2.323719 0.000000 4.892115 2.293774 2.388010 0.000000 2.691935 4.039579 2.376243 2.392199 0.000000 4.830796 4.594191 4.027234 2.301246 2.303505 0.000000 7.233595 2.525591 3.847655 4.610663 5.962464 6.830956 0.000000 6.354986 1.453348 2.863895 3.682609 5.049044 5.959544 1.554902 0.000000 8.366968 3.729438 5.068278 5.969849 7.318748 8.241501 1.548022 2.440952 0.000000 7.512076 2.482668 4.125478 4.675509 6.231693 6.942974 2.404424 1.515335 2.389064 0.000000 8.562144 3.593977 5.195653 5.873895 7.407586 8.170809 2.399056 2.386489 1.510759 1.397910 0.000000 6.716464 3.287317 3.763276 4.902242 5.748218 6.897841 1.523286 2.583328 2.590556 3.767425 3.765723 0.000000 7.822857 3.074977 4.642288 4.884354 6.492820 7.000018 3.751761 2.618415 3.711403 1.388634 2.429396 5.090877 0.000000 9.757917 4.800502 6.453954 7.021741 8.629629 9.293011 3.753365 3.701198 2.630708 2.409053 1.390416 5.101030 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2.150165 1.085754 7.364157 2.729412 9.104099 9.371569 9.886601 10.533406 5.914216 5.808717 5.170556 5.032706 7.870873 7.600569 7.290134 6.086818 4.297376 2.474512 3.286078 2.424905 3.651382 9.346311 11.201534 11.191514 9.848199 11.233400 10.220216 0.000000 C16H20FN5 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 0 0 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8193,.089,2.0751;.1809,-.2901,-.9423;-1.6966,.1756,.3453;-1.745,-1.446,-1.407;-3.7177,-.9768,-.1379;-3.7189,-2.5569,-1.814;1.4021,1.9124,-1.1334;1.0563,.6609,-.2778;2.7799,2.3612,-.5887;2.4184,.0914,.0635;3.4013,1.0705,-.1087;.3245,2.989,-1.1252;2.7393,-1.1833,.5111;4.728,.7673,.1762;4.0752,-1.5053,.7961;5.0542,-.5169,.6254;-1.1153,-.5204,-.6576;4.4457,-2.8976,1.2459;-2.9848,-.1027,.5362;-3.0335,-1.6396,-1.1069;-3.6524,.7381,1.6069;-4.0419,2.1108,1.0898;1.5504,1.5553,-2.1605;.55,.9754,.638;2.6447,3.0525,.2537;3.3819,2.8805,-1.339;-.6219,2.6069,-1.5189;.6205,3.8442,-1.741;.1439,3.3514,-.1078;.5658,-.8229,-1.7115;1.962,-1.932,.6354;5.507,1.5126,.0482;4.4809,-3.5868,.3942;5.4273,-2.916,1.7255;3.7126,-3.2957,1.9533;-2.9789,.815,2.4632;-4.5177,2.6846,1.8882;-4.7353,2.0176,.2501;-3.1504,2.6464,.7561;-4.6938,-2.7188,-1.615;-3.2669,-3.0689,-2.5556;6.0905,-.7572,.8424; 0.4574483 0.1425325 0.1280240 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= 1038 RedAO= T EigKep= 1.06D-06 NBF= 1038 NBsUse= 1034 1.00D-06 EigRej= 7.53D-07 NBFU= 1034 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= 1148 1148 1148 1148 1148 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.759701993604 -995.818859328532 -0.059157334928 -995.818912583719 -0.000053255187 -995.819140293418 -0.000227709699 -995.819151371404 -0.000011077987 -995.819153881538 -0.000002510134 -995.819153963253 -0.000000081715 -995.819153983235 -0.000000019982 -995.819153983770 -0.000000000535 -995.819153983927 -0.000000000157 -995.819153983897 0.000000000030 -995.819153984 11 9.911859277978e+02 -5.849761895432e+03 2.098758210232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321862850 LenY= 11320492780 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. 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0.09443 0.09962 0.10064 0.10386 0.11409 0.11574 0.11604 0.12103 0.12200 0.12760 0.12911 0.13213 0.13423 0.13651 0.14022 0.14469 0.14486 0.15101 0.15590 0.15993 0.16277 0.16479 0.16675 0.16890 0.17206 0.17449 0.17606 0.17838 0.18638 0.18683 0.18970 0.19255 0.19438 0.19764 0.20033 0.20352 0.20554 0.20871 0.20987 0.21185 0.21418 0.21882 0.21952 0.22393 0.22583 0.22726 0.23066 0.23219 0.23599 0.23747 0.24107 0.24367 0.24654 0.24894 0.24928 0.25331 0.25610 0.25881 0.26124 0.26248 0.26655 0.26910 0.27088 0.27303 0.27804 0.27886 0.28338 0.28665 0.29512 0.29671 0.29807 0.30004 0.30290 0.31006 0.31168 0.31257 0.31468 0.31871 0.32375 0.32569 0.32762 0.33296 0.33508 0.33799 0.33976 0.34340 0.34728 0.35109 0.35358 0.35533 0.35960 0.36353 0.36719 0.36966 0.37256 0.37651 0.38233 0.38583 0.38809 0.39410 0.39549 0.39821 0.40540 0.41465 0.41736 0.42043 0.42252 0.42272 0.43322 0.43530 0.43794 0.44117 0.44610 0.45049 0.45464 0.46050 0.46256 0.46998 0.47149 0.47707 0.47911 0.48389 0.49194 0.49254 0.49895 0.49969 0.50842 0.51051 0.51578 0.51975 0.52446 0.52533 0.53305 0.53890 0.54392 0.54711 0.55217 0.55891 0.56024 0.56572 0.57035 0.57495 0.58066 0.58380 0.58546 0.59202 0.59587 0.59833 0.60378 0.60825 0.61235 0.61473 0.61657 0.61846 0.62268 0.62430 0.62859 0.63454 0.63747 0.63937 0.64228 0.64355 0.64629 0.65010 0.65574 0.65698 0.66104 0.66464 0.66582 0.67127 0.67883 0.68356 0.68516 0.69078 0.69229 0.69726 0.69877 0.70319 0.70593 0.70796 0.70951 0.71446 0.72049 0.72250 0.72631 0.72845 0.73246 0.73369 0.73783 0.74209 0.74468 0.74766 0.75670 0.75907 0.76301 0.76877 0.77669 0.77677 0.78229 0.78704 0.79177 0.79333 0.79823 0.80454 0.80860 0.81076 0.81648 0.81851 0.82670 0.83132 0.83464 0.84016 0.84678 0.85839 0.86035 0.86874 0.87262 0.87610 0.88291 0.88847 0.89178 0.89388 0.89757 0.90527 0.91315 0.91732 0.92631 0.93245 0.93676 0.94398 0.94630 0.95132 0.95542 0.95898 0.96615 0.97046 0.97336 0.98134 0.98444 0.99716 1.00268 1.00718 1.01773 1.02074 1.02450 1.03162 1.03711 1.04350 1.05110 1.05398 1.05694 1.06680 1.07918 1.08402 1.08929 1.09097 1.10131 1.10743 1.11033 1.11259 1.11658 1.12128 1.12794 1.13757 1.14092 1.14598 1.14752 1.15201 1.15810 1.16838 1.16922 1.17649 1.17700 1.18441 1.18648 1.18768 1.19247 1.19825 1.20794 1.21592 1.21997 1.22415 1.23015 1.23493 1.23673 1.24125 1.24498 1.25234 1.25787 1.26437 1.27254 1.27682 1.27834 1.28072 1.28848 1.29603 1.30389 1.30574 1.30875 1.31354 1.31948 1.32675 1.33476 1.34040 1.34220 1.34232 1.34740 1.35026 1.35471 1.35806 1.36445 1.37253 1.37431 1.37963 1.38276 1.39091 1.39485 1.40121 1.41143 1.41385 1.42018 1.42930 1.43518 1.43941 1.44103 1.44488 1.44937 1.45675 1.46140 1.46303 1.47431 1.47969 1.48319 1.48433 1.48622 1.48992 1.49555 1.49872 1.50805 1.51346 1.51459 1.52188 1.52609 1.52977 1.54075 1.54682 1.54912 1.55230 1.55512 1.56277 1.56419 1.56822 1.57490 1.57807 1.58221 1.58538 1.59727 1.60518 1.60920 1.62480 1.63005 1.63495 1.64520 1.65263 1.65433 1.66658 1.66907 1.67708 1.68210 1.68300 1.69800 1.70850 1.71107 1.71706 1.72746 1.73863 1.74373 1.75584 1.76489 1.76626 1.77336 1.78769 1.78930 1.79905 1.80247 1.82164 1.82607 1.83350 1.84137 1.84667 1.86348 1.87377 1.87883 1.88798 1.89203 1.90046 1.90847 1.91017 1.92316 1.92594 1.94101 1.94333 1.95489 1.96334 1.96494 1.97601 1.98574 1.98742 1.99127 2.01305 2.02273 2.03493 2.03769 2.04700 2.05526 2.06323 2.06735 2.07449 2.08333 2.08615 2.09487 2.09858 2.10771 2.12042 2.12711 2.13042 2.13804 2.14968 2.15715 2.17112 2.17879 2.18065 2.19134 2.20590 2.22623 2.23087 2.24394 2.25153 2.26368 2.27108 2.28177 2.29173 2.29402 2.30886 2.32624 2.33207 2.33440 2.35106 2.35569 2.37011 2.38257 2.38753 2.39655 2.40907 2.42509 2.43391 2.43765 2.45590 2.46318 2.47640 2.48521 2.49792 2.51845 2.53764 2.54428 2.56271 2.57411 2.58175 2.58927 2.60254 2.61594 2.63772 2.65553 2.65853 2.66490 2.68906 2.69487 2.70666 2.71532 2.73400 2.73715 2.75096 2.76210 2.76980 2.77836 2.79015 2.79644 2.80027 2.81978 2.82380 2.82883 2.83859 2.84261 2.84860 2.85983 2.87462 2.88117 2.88612 2.89910 2.90718 2.91317 2.92201 2.92927 2.93916 2.94433 2.94641 2.94838 2.95240 2.95781 2.95924 2.96685 2.96919 2.97491 2.97736 2.98494 2.99387 3.00418 3.01376 3.02028 3.02744 3.04439 3.05422 3.06918 3.07716 3.08340 3.08983 3.09596 3.09959 3.10721 3.11129 3.12478 3.13464 3.13721 3.15146 3.16076 3.17218 3.19051 3.19895 3.20517 3.21204 3.21885 3.22081 3.23365 3.24101 3.24456 3.24907 3.25431 3.26082 3.27078 3.27381 3.28169 3.28751 3.29346 3.30219 3.31137 3.32144 3.32660 3.33060 3.33725 3.34265 3.35201 3.36018 3.37034 3.37465 3.38800 3.39095 3.39528 3.39959 3.41872 3.42336 3.43757 3.44449 3.45122 3.45918 3.46535 3.47292 3.47846 3.48834 3.49989 3.50065 3.50727 3.52349 3.52970 3.53434 3.54545 3.55170 3.56323 3.56449 3.56581 3.57784 3.58864 3.59705 3.61648 3.62624 3.63712 3.64035 3.64404 3.65997 3.67193 3.69357 3.69594 3.70281 3.72666 3.73120 3.74488 3.75311 3.76180 3.77384 3.78561 3.79119 3.80523 3.80867 3.82282 3.84027 3.84298 3.86352 3.87078 3.88544 3.89967 3.91153 3.91689 3.92521 3.94221 3.94263 3.97036 3.97480 3.98037 3.99324 3.99568 4.00581 4.01879 4.03710 4.04710 4.04994 4.06782 4.07061 4.08195 4.10663 4.11940 4.12509 4.12950 4.13294 4.16051 4.16781 4.17259 4.18013 4.18418 4.21532 4.22178 4.23628 4.24638 4.25201 4.25854 4.27645 4.27840 4.28685 4.29280 4.29390 4.30104 4.30684 4.31684 4.32395 4.32701 4.33259 4.33662 4.34358 4.34691 4.35075 4.36538 4.37356 4.37774 4.38192 4.38550 4.38936 4.39905 4.40037 4.41268 4.41622 4.42559 4.44047 4.45372 4.45835 4.47241 4.47953 4.48291 4.49197 4.49856 4.51597 4.52736 4.52992 4.53670 4.54415 4.55724 4.56917 4.58511 4.58863 4.60011 4.60462 4.61478 4.61735 4.62895 4.64184 4.64418 4.65312 4.65979 4.66720 4.68506 4.69040 4.70287 4.70857 4.71676 4.73039 4.74219 4.74737 4.75954 4.77895 4.78639 4.79631 4.79880 4.80699 4.82362 4.83243 4.85501 4.86397 4.87027 4.87628 4.89886 4.91740 4.92832 4.94228 4.94681 4.95765 4.97962 5.00260 5.01300 5.02305 5.04512 5.05977 5.06994 5.09656 5.12205 5.14716 5.18099 5.21198 5.26195 5.28968 5.30161 5.33063 5.41165 5.42758 5.44206 5.49661 5.50246 5.52450 5.54915 5.56833 5.59503 5.64709 5.72019 5.73815 5.76141 5.78358 5.79243 5.79842 5.80008 5.80936 5.81637 5.82386 5.84880 5.86309 5.90076 5.93941 6.02231 6.08095 6.09920 6.14216 6.18782 6.23174 6.30761 6.32474 6.35609 6.53081 6.57486 6.58131 6.62476 6.66274 6.66878 6.67338 6.74948 6.78037 6.81282 6.90823 7.01623 7.11920 7.14336 7.15155 7.18394 7.18941 7.21158 7.24973 7.25591 7.26300 7.26962 7.29077 7.29566 7.30669 7.32417 7.33132 7.34348 7.35110 7.37026 7.37234 7.37929 7.38676 7.40859 7.41885 7.42975 7.44105 7.45526 7.48280 7.49551 7.51448 7.54098 7.56397 7.57870 7.57974 7.60507 7.63865 7.65707 7.67348 7.67834 7.69177 7.71299 7.72234 7.73628 7.75326 7.77563 7.79104 7.84631 7.85698 7.88771 7.89000 7.90483 7.93857 7.95500 7.97393 7.98363 8.01270 8.05985 8.07448 8.08962 8.09655 8.14368 8.16083 8.16872 8.17979 8.20630 8.21688 8.25490 8.28116 8.31506 8.34731 8.35960 8.38449 8.44949 8.47056 8.50808 8.59792 8.65480 8.68681 8.70225 8.73510 8.91460 9.25900 9.44488 10.22019 10.38168 10.39951 10.43126 10.45664 10.49217 10.50203 10.55782 10.59624 10.63479 10.72340 10.73559 10.74937 10.78073 10.86400 10.88639 10.99370 11.16286 11.19430 11.25614 11.34757 11.40344 11.48777 11.54734 11.81053 19.36656 19.39683 19.44266 19.49732 19.70270 24.09033 24.30550 24.34426 24.42510 24.46372 24.50864 24.53725 24.60146 24.96882 25.02554 25.08497 25.21902 25.24469 25.37649 25.42992 25.79526 36.15404 36.20806 36.30195 36.31264 36.42611 67.04816 1-A. Mulliken charges: 1 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 F N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.539421 -0.781637 -0.882421 -1.130842 -1.158950 -0.889310 0.039953 0.215270 -0.340151 0.716676 0.560609 -0.474611 -0.724995 -0.567831 0.449757 -0.792856 1.104052 -0.558221 0.762091 1.489509 0.552254 -0.535244 0.124255 0.166707 0.166956 0.143635 0.169030 0.142802 0.166063 0.267653 0.144250 0.146419 0.175665 0.144113 0.157521 0.171018 0.158103 0.178202 0.196397 0.266709 0.261900 0.138921 -0.00000 3.3420 0.3935 -3.0067 4.5127 -137.4969 -114.8090 -128.3120 2.0347 12.5314 6.0028 -10.6243 12.0636 -1.4393 2.0347 12.5314 6.0028 64.3364 -26.2870 -10.5930 -40.9438 -19.5984 -65.6863 -25.9286 -13.6085 -15.6107 -48.7211 -8429.7264 -2180.3642 -999.3563 100.9480 408.2584 117.4162 93.3695 -16.2343 71.6965 -1487.0234 -1604.2480 -467.8564 126.9954 66.0072 51.3578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON APULGAR 2023-05-05T00:00:00.000 0 Single Point indaziflam CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-995.819154 RMSD=2.927e-09 Dipole=-1.2696797,-0.0138963,1.2409215 Quadrupole=-7.1963754,9.9633907,-2.7670153,-2.9552209,9.2257547,-2.79182 PG=C01 [X(C16H20F1N5)] 0 4.7233875486 0.3981059832 -2.1989286556 0 -0.160946558 -0.4114908306 0.9217464752 0 1.6674488754 0.2339130055 -0.3589155005 0 1.7802598363 -1.6114209735 1.1525763841 0 3.7045236282 -0.9645553288 -0.1128834848 0 3.7672445888 -2.7585542124 1.3306435092 0 -1.3727645074 1.738817981 1.456796196 0 -1.0599091903 0.6173485991 0.4261911982 0 -2.7696420192 2.2515371031 1.0299180681 0 -2.4341990012 0.0936636176 0.0610602061 0 -3.4093274466 1.0356299416 0.4016149306 0 -0.2955482594 2.8112978029 1.5557592115 0 -2.7723344139 -1.1095321937 -0.5441579188 0 -4.7459412516 0.768189482 0.1273957059 0 -4.1182065703 -1.3956011015 -0.8207509937 0 -5.0894890772 -0.4441431176 -0.4805293732 0 1.1236271531 -0.5950094494 0.5604492775 0 -4.506033387 -2.7151805419 -1.4423094892 0 2.9475241247 -0.0100224401 -0.6336799089 0 3.056530628 -1.7564270474 0.7812715857 0 3.57515103 0.9720123583 -1.6035859709 0 3.9845262423 2.2631094648 -0.918767426 0 -1.4828165836 1.2442621658 2.430292211 0 -0.5879866724 1.0560803076 -0.4563092449 0 -2.6655299831 3.0519339483 0.2853407735 0 -3.3428723541 2.6609325361 1.8658390045 0 0.6646905266 2.3832984403 1.858232756 0 -0.5678320656 3.5731737916 2.2930525316 0 -0.152820969 3.309881667 0.5912972309 0 -0.5171727467 -1.0459972365 1.6246870545 0 -2.0007472928 -1.8307560103 -0.7981940326 0 -5.5191729258 1.4855791775 0.3846395732 0 -4.5098605408 -3.5142545433 -0.6920083485 0 -5.5048594147 -2.6723523711 -1.8832534768 0 -3.8000933149 -3.0097189069 -2.2241078445 0 2.8702315217 1.1619602292 -2.4157955062 0 4.4305577346 2.9425885274 -1.6484392915 0 4.7088049842 2.0592592071 -0.1258863846 0 3.1064585518 2.7441698982 -0.4822088087 0 4.7339956605 -2.8874635912 1.0754209502 0 3.3429850066 -3.3690378076 2.0116862674 0 -6.1333666507 -0.6572401857 -0.6897437644