Gaussian 16 GINC-BELVIS16 PAULAPLA Optimization tetraconazole CONF214 gas EM64L-G16RevC.01 23-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614179/Gau-9350.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614179/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF214/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF214 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7353 1.7231 1.3494 1.3572 1.3464 1.347 1.4274 1.3393 1.3366 1.4387 1.3406 1.3121 1.3079 1.3478 1.5374 1.5211 1.5087 1.0932 1.0897 1.0911 1.0902 1.0939 1.3932 1.3922 1.3859 1.3829 1.0816 1.5306 1.3833 1.0805 1.3844 1.0805 1.0794 1.0932 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.305 121.2925 109.5359 128.994 102.7148 102.6748 111.3466 110.005 105.5468 114.2788 106.5443 108.6547 113.4452 107.647 108.469 109.0245 110.6896 107.3467 106.5637 110.8275 111.0039 112.5273 108.638 107.3042 121.5957 121.6444 116.6645 120.4545 117.1073 122.4338 122.2789 119.7771 117.9433 105.8252 112.3626 110.3355 111.5106 108.4305 108.3117 118.866 120.3982 120.7358 119.1622 120.351 120.4868 110.2677 123.1455 126.5867 119.368 120.0425 120.5891 108.4676 109.3218 109.3908 109.0479 109.3314 111.2333 114.8016 121.8024 123.3936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -168.6744 68.5876 -50.5525 -51.611 67.0158 -173.75 176.1206 0.5504 -74.9436 164.3384 48.4821 99.6825 -21.0355 -136.8919 -0.7727 179.3621 -175.9012 4.2335 -0.1701 179.2889 0.6159 -179.5246 -0.2757 -179.725 72.6224 -167.44 -49.5782 -55.1189 64.8188 -177.3195 -172.1591 -52.2215 65.6403 177.8016 -60.5333 58.1345 -56.8022 64.8629 -176.4693 63.2009 -175.134 -56.4662 -83.8904 92.4402 150.01 -33.6594 31.1945 -152.4749 -1.8812 177.3337 -178.3859 0.829 -177.0292 2.6456 -0.5264 179.1484 178.7624 -1.2109 -0.4773 179.5493 -0.1174 179.893 -179.7979 0.2124 58.8451 -59.5909 179.7545 -56.6263 -175.0623 64.2831 -177.7843 63.7797 -56.8749 -179.9812 -0.2105 -0.0079 179.7628 -179.7321 0.4987 0.2575 -179.5117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2352.4138675233 34 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= 588 RedAO= T EigKep= 1.04D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.86D-07 NBFU= 586 Berny optimization. local minimum Step number 21 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00324 0.00369 0.00525 0.00568 0.00798 0.01435 0.01629 0.01899 0.02195 0.02245 0.02270 0.02287 0.02297 0.02302 0.02308 0.02410 0.02610 0.02630 0.03784 0.04645 0.04878 0.05131 0.05410 0.05521 0.05813 0.05956 0.06025 0.06582 0.07788 0.08025 0.08870 0.09679 0.11295 0.12989 0.13595 0.15687 0.15968 0.15998 0.16001 0.16012 0.16032 0.17747 0.18280 0.18691 0.20259 0.21137 0.22351 0.23250 0.23334 0.23388 0.23888 0.24085 0.24264 0.24638 0.24841 0.25006 0.25736 0.27258 0.27974 0.28342 0.29781 0.30205 0.31816 0.32005 0.33389 0.34093 0.34419 0.34523 0.34693 0.34718 0.34975 0.35260 0.35592 0.35935 0.35950 0.36085 0.36346 0.36754 0.41320 0.43419 0.44905 0.47969 0.48276 0.48364 0.48812 0.50115 0.51297 0.53425 0.55126 0.55466 0.55821 0.56603 0.57320 0.61807 0.66214 -1.09336765e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.34085 3.31401 2.58730 2.59575 2.56480 2.56631 2.74445 2.53728 2.56893 2.74597 2.55423 2.50221 2.49496 2.57135 2.92765 2.88244 2.86955 2.06634 2.05957 2.06349 2.05606 2.06375 2.64646 2.64406 2.62932 2.62583 2.04377 2.91255 2.62561 2.04274 2.62645 2.04414 2.03953 2.06386 2.03946 2.04101 2.11650 1.90880 2.25345 1.78960 1.79394 1.93166 1.92801 1.84877 1.99479 1.86199 1.89112 1.97364 1.87347 1.88712 1.90628 1.93175 1.88895 1.86446 1.92662 1.89417 1.96642 1.92321 1.88801 2.12094 2.12610 2.03476 2.10529 2.03745 2.14041 2.13423 2.08844 2.06049 1.84166 1.96071 1.92076 1.95235 1.89221 1.89487 2.06907 2.10438 2.10974 2.07706 2.10566 2.10046 1.92688 2.14418 2.21212 2.07966 2.09271 2.11081 1.89221 1.90920 1.91221 1.90738 1.91141 1.93099 2.00544 2.12393 2.15380 2.73697 0.59346 -1.47287 -0.99500 1.07255 -3.12332 3.06129 0.01198 -1.29395 2.88558 0.85135 1.73536 -0.36828 -2.40252 -0.01464 3.12592 -3.05455 0.08601 -0.00590 3.12934 0.01020 -3.13030 -0.00252 -3.13763 1.27124 -2.92708 -0.84911 -0.95588 1.12898 -3.07622 -3.00019 -0.91532 1.16265 3.05881 -1.10590 1.00445 -1.03438 1.08410 -3.08873 1.05533 -3.10938 -0.99902 -1.39848 1.68462 2.69278 -0.50730 0.61949 -2.58060 -0.03783 3.09530 -3.12385 0.00928 -3.09233 0.05589 -0.00648 -3.14145 3.12682 -0.01413 -0.00663 3.13561 0.00118 -3.13985 3.13625 -0.00478 1.01269 -1.05642 3.12081 -0.99346 -3.06258 1.11466 -3.11798 1.09609 -1.00986 -3.14029 0.00083 0.00066 -3.14141 -3.14028 0.00180 0.00076 -3.14035 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00000 -0.00009 -0.00005 -0.00008 0.00016 0.00019 0.00013 0.00015 0.00015 0.00009 0.00011 0.00011 -0.00010 -0.00008 -0.00006 -0.00004 -0.00023 -0.00002 -0.00004 -0.00006 0.00018 -0.00004 0.00007 0.00006 0.00004 0.00010 0.00008 0.00007 0.00007 0.00005 0.00004 -0.00014 -0.00012 -0.00011 -0.00017 -0.00015 -0.00015 -0.00013 -0.00011 -0.00011 -0.00022 -0.00023 -0.00018 -0.00019 -0.00021 -0.00022 -0.00007 -0.00001 -0.00006 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 3.34081 3.31397 2.58730 2.59577 2.56478 2.56631 2.74444 2.53727 2.56891 2.74595 2.55424 2.50221 2.49496 2.57134 2.92765 2.88243 2.86955 2.06634 2.05957 2.06350 2.05606 2.06376 2.64647 2.64406 2.62932 2.62583 2.04377 2.91254 2.62562 2.04274 2.62645 2.04414 2.03953 2.06386 2.03946 2.04106 2.11651 1.90880 2.25344 1.78961 1.79395 1.93164 1.92800 1.84878 1.99479 1.86200 1.89115 1.97363 1.87347 1.88714 1.90628 1.93176 1.88894 1.86443 1.92666 1.89417 1.96642 1.92320 1.88802 2.12095 2.12608 2.03477 2.10531 2.03746 2.14039 2.13423 2.08844 2.06050 1.84168 1.96074 1.92075 1.95235 1.89219 1.89487 2.06909 2.10437 2.10973 2.07707 2.10565 2.10046 1.92688 2.14419 2.21212 2.07967 2.09272 2.11079 1.89221 1.90920 1.91221 1.90738 1.91141 1.93098 2.00543 2.12393 2.15380 2.73700 0.59349 -1.47287 -0.99508 1.07251 -3.12340 3.06145 0.01217 -1.29382 2.88573 0.85150 1.73545 -0.36818 -2.40241 -0.01474 3.12584 -3.05461 0.08597 -0.00613 3.12932 0.01016 -3.13037 -0.00234 -3.13767 1.27131 -2.92703 -0.84906 -0.95578 1.12907 -3.07616 -3.00012 -0.91527 1.16269 3.05867 -1.10602 1.00434 -1.03455 1.08395 -3.08888 1.05520 -3.10949 -0.99913 -1.39870 1.68439 2.69260 -0.50749 0.61928 -2.58082 -0.03791 3.09529 -3.12391 0.00928 -3.09230 0.05587 -0.00647 -3.14148 3.12686 -0.01409 -0.00664 3.13559 0.00116 -3.13987 3.13628 -0.00476 1.01264 -1.05648 3.12076 -0.99351 -3.06263 1.11461 -3.11801 1.09605 -1.00989 -3.14028 0.00084 0.00067 -3.14139 -3.14027 0.00180 0.00077 -3.14035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001112 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.025972e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7679 1.7537 1.3691 1.3736 1.3572 1.358 1.4523 1.3427 1.3594 1.4531 1.3516 1.3241 1.3203 1.3607 1.5492 1.5253 1.5185 1.0935 1.0899 1.092 1.088 1.0921 1.4004 1.3992 1.3914 1.3895 1.0815 1.5413 1.3894 1.081 1.3899 1.0817 1.0793 1.0921 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 116.9413 121.2666 109.3662 129.1134 102.5368 102.7854 110.6762 110.4669 105.927 114.2931 106.6844 108.3532 113.081 107.3419 108.1242 109.222 110.681 108.2287 106.8255 110.3875 108.5281 112.6676 110.1915 108.1749 121.5206 121.8165 116.5834 120.6244 116.7374 122.6365 122.2822 119.6591 118.0576 105.5196 112.3402 110.0517 111.8613 108.4158 108.568 118.5487 120.572 120.8793 119.0069 120.6454 120.3477 110.4022 122.8526 126.7452 119.156 119.9036 120.9404 108.4155 109.3889 109.5614 109.2846 109.5158 110.6378 114.9033 121.6921 123.4035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 156.8169 34.0029 -84.3895 -57.0091 61.4527 -178.9531 175.3993 0.6863 -74.1381 165.3318 48.7788 99.4289 -21.1012 -137.6542 -0.8388 179.1017 -175.0126 4.928 -0.3378 179.298 0.5845 -179.3531 -0.1441 -179.773 72.8367 -167.7095 -48.6501 -54.7678 64.686 -176.2547 -171.898 -52.4442 66.6152 175.2566 -63.3635 57.5509 -59.2653 62.1146 -176.9711 60.4659 -178.1542 -57.2399 -80.1271 96.5217 154.2849 -29.0663 35.494 -147.8573 -2.1677 177.3476 -178.9836 0.5318 -177.1772 3.2024 -0.3715 -179.9919 179.1533 -0.8096 -0.3797 179.6575 0.0677 -179.9002 179.6939 -0.274 58.023 -60.5285 178.8093 -56.9212 -175.4727 63.8651 -178.6472 62.8013 -57.8609 -179.9252 0.0474 0.0375 -179.9898 -179.9246 0.103 0.0434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0421390917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342373 0.000000 6.850715 8.012319 0.000000 6.366722 8.830598 2.159103 0.000000 7.713884 8.829496 2.744097 2.693882 0.000000 6.493565 6.708525 2.746004 3.507377 2.185437 0.000000 4.663652 6.641499 2.233812 2.229022 3.493497 2.742970 0.000000 4.521844 6.470718 5.454340 5.929837 7.735441 6.657332 4.384708 0.000000 5.688975 7.148269 4.941005 5.733580 7.483714 6.553434 4.445339 1.336645 0.000000 6.010613 6.322222 6.720336 7.686450 9.132320 7.789384 6.013463 2.173128 2.240901 0.000000 3.070755 6.031949 4.193253 4.100043 5.851807 4.864162 2.364073 2.488700 3.160740 4.415546 0.000000 3.549373 6.673809 5.218825 5.179549 7.193638 6.293718 3.745087 1.438711 2.419544 3.574460 1.537414 0.000000 4.470960 6.822406 2.754506 2.872840 4.714940 4.036249 1.427364 3.118746 3.147410 4.905072 1.521052 2.525807 0.000000 2.720856 4.524254 4.707021 4.997011 6.151625 4.666324 2.862972 2.916756 3.694529 4.258605 1.508698 2.495359 2.544978 0.000000 1.735337 3.970944 5.938151 5.992397 7.014904 5.454536 3.922743 3.828608 4.841615 4.999897 2.533675 3.282231 3.792535 1.393166 0.000000 3.987695 3.977137 4.467430 5.339482 6.069777 4.321394 3.150899 3.213968 3.625810 3.933756 2.533418 3.359011 2.965974 1.392171 2.370620 0.000000 5.940189 7.671243 1.349439 1.357159 2.349302 2.345771 1.339291 5.434741 5.239139 6.980892 3.621807 4.875508 2.375700 4.175823 5.235538 4.264496 0.000000 2.669087 2.687090 6.778354 7.063786 7.698569 5.885298 4.912605 4.758476 5.719820 5.430975 3.819649 4.498564 4.940781 2.435751 1.385945 2.762298 6.153018 0.000000 4.491302 2.697037 5.515460 6.510619 6.837733 4.840254 4.311442 4.265307 4.713165 4.445987 3.815195 4.549807 4.326484 2.430442 2.756989 1.382944 5.338885 2.404001 0.000000 4.781534 5.934613 6.486838 7.129866 8.726148 7.405937 5.388734 1.340554 2.186798 1.307923 3.456038 2.508817 4.267100 3.352579 3.960056 3.422531 6.498945 4.560246 4.087380 0.000000 3.960640 1.723071 6.583993 7.278215 7.607092 5.598085 5.060578 4.930864 5.654619 5.175464 4.308977 5.011203 5.143257 2.801197 2.384440 2.386408 6.184948 1.383326 1.384398 4.607727 0.000000 6.411141 7.616008 2.366258 2.344778 1.346417 1.346968 2.329044 6.651988 6.554140 8.082667 4.655444 6.073170 3.681857 4.849618 5.672370 4.835710 1.530574 6.363328 5.621044 7.588606 6.329033 0.000000 6.415767 7.021445 5.805493 6.872341 8.379356 7.257584 5.455000 2.068865 1.312086 1.347765 4.200374 3.452429 4.280642 4.360858 5.395094 3.984071 6.238773 6.017654 4.766887 2.073813 5.735440 7.453520 0.000000 2.598221 6.478237 4.633249 4.019556 5.876993 5.092756 2.586790 3.373358 4.131706 5.381743 1.093221 2.111808 2.110864 2.127542 2.660345 3.369952 3.784954 4.029561 4.532982 4.312225 4.784571 4.688326 5.221139 0.000000 2.960729 6.567980 6.189611 5.994926 7.976893 6.995382 4.505054 2.051316 3.276433 3.891623 2.154839 1.089708 3.449901 2.762313 3.070914 3.810384 5.715003 4.243570 4.807443 2.640043 4.978399 6.795994 4.103146 2.370274 0.000000 4.281887 7.749390 5.266777 4.991752 7.287142 6.701674 4.015532 2.062762 2.636695 4.179299 2.177033 1.091105 2.703166 3.448411 4.258896 4.292809 4.958770 5.533604 5.554662 3.261412 6.072383 6.288249 3.818496 2.484879 1.756978 0.000000 5.193871 6.798032 2.586823 3.422724 4.992897 4.192619 2.081430 2.867520 2.501732 4.308238 2.184637 2.808486 1.090162 2.877083 4.253361 2.825444 2.748449 5.243895 4.149206 3.944303 5.188646 4.064870 3.510391 3.045943 3.837671 3.030750 0.000000 4.967159 7.868040 3.001018 2.583856 4.920133 4.706008 2.086445 3.489565 3.420625 5.424415 2.138618 2.732022 1.093887 3.466453 4.605883 4.027203 2.632040 5.852091 5.398701 4.776011 6.170427 4.074882 4.681367 2.394443 3.657235 2.456359 1.759107 0.000000 4.863140 4.814570 3.752152 4.955089 5.692552 4.082030 2.946249 3.122299 3.116399 3.755876 2.743167 3.476814 2.645761 2.145568 3.360660 1.081558 3.849538 3.843547 2.117569 3.511975 3.355656 4.583116 3.473523 3.715439 4.179733 4.244923 2.147506 3.678997 0.000000 2.791616 2.838995 7.760906 7.896030 8.494495 6.710070 5.813949 5.619223 6.670220 6.255200 4.678794 5.276055 5.884229 3.409517 2.145689 3.842812 7.047277 1.080543 3.386213 5.336746 2.146866 7.162657 6.950372 4.715599 4.844160 6.282523 6.264997 6.736876 4.924088 0.000000 5.571645 2.850847 5.712674 7.003134 7.067118 5.011065 4.895926 4.863712 5.079138 4.667373 4.675018 5.355375 4.952000 3.404577 3.837420 2.142421 5.749614 3.384306 1.080459 4.603026 2.145155 5.959950 4.927545 5.472324 5.706722 6.317643 4.579129 6.028847 2.435824 4.281408 0.000000 4.292931 5.551850 7.209938 7.696591 9.259020 7.842195 5.850760 2.131761 3.214609 2.135084 3.743534 2.845075 4.838886 3.423101 3.633182 3.684386 7.062754 4.097987 4.136332 1.079367 4.324046 8.047442 3.131819 4.427326 2.552346 3.696658 4.698064 5.379134 4.060362 4.710115 4.767674 0.000000 5.972686 7.589271 3.310061 2.665762 1.996353 1.996103 2.597839 6.937525 7.032624 8.502566 4.695259 6.174039 3.992863 4.865086 5.458440 5.089306 2.179415 6.156772 5.829394 7.860337 6.314533 1.093241 7.989797 4.492604 6.758079 6.406715 4.602720 4.346955 5.054911 6.834658 6.307673 8.193966 0.000000 7.446129 7.671499 6.002375 7.285453 8.660104 7.612902 6.032959 3.108133 2.092106 2.140188 5.088464 4.437372 4.924316 5.254075 6.351559 4.702574 6.643410 6.912051 5.405565 3.115098 6.486093 7.853022 1.078699 6.126970 5.151531 4.690629 4.011466 5.277987 4.024220 7.871617 5.376795 4.143807 8.502197 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2407088 0.1496844 0.1226999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.398188 0.000000 6.536758 6.845641 0.000000 6.981594 8.604222 2.183519 0.000000 7.912467 8.303950 2.758084 2.720400 0.000000 6.146093 6.350091 2.778972 3.542122 2.202468 0.000000 4.791818 6.738173 2.252731 2.250125 3.517167 2.759529 0.000000 4.476390 6.528672 5.104736 5.742536 7.595778 6.681642 4.431989 0.000000 5.676820 7.196441 4.647099 5.281726 7.269755 6.714238 4.480404 1.359418 0.000000 5.952347 6.357597 6.084515 7.217986 8.786140 7.870921 6.076434 2.194148 2.263215 0.000000 3.103665 6.082146 3.967089 4.286163 5.865176 4.716983 2.391280 2.505347 3.182307 4.442292 0.000000 3.517108 6.739520 5.069957 5.313536 7.217667 6.218886 3.776654 1.453102 2.451539 3.609368 1.549245 0.000000 4.536962 6.874344 2.801842 2.834575 4.744740 4.111733 1.452301 3.124073 3.145425 4.920414 1.525324 2.528938 0.000000 2.758468 4.564656 4.043493 5.004375 5.967110 4.407679 2.913508 2.939136 3.714867 4.279377 1.518500 2.520158 2.557000 0.000000 1.767900 4.005451 5.293042 6.218635 6.926834 5.096262 4.012863 3.807318 4.833798 4.964518 2.547677 3.276439 3.825263 1.400445 0.000000 4.031736 4.014255 3.424758 4.942886 5.588959 4.107817 3.162134 3.300449 3.691548 4.028751 2.550252 3.426417 2.961833 1.399179 2.381738 0.000000 6.079172 7.292614 1.369139 1.373611 2.367792 2.366906 1.342670 5.294474 5.036743 6.689202 3.610825 4.878822 2.383046 3.981200 5.136838 3.817612 0.000000 2.697174 2.716636 5.925902 7.168164 7.478796 5.483916 5.007586 4.752170 5.720164 5.399907 3.840557 4.509036 4.977084 2.449266 1.391376 2.778121 5.960479 0.000000 4.535952 2.727169 4.307898 6.074635 6.239114 4.564200 4.342223 4.344455 4.772882 4.534160 3.837644 4.615764 4.334444 2.442386 2.769113 1.389529 4.849082 2.418241 0.000000 4.710291 5.988561 5.929449 6.882043 8.492002 7.394363 5.451786 1.351643 2.212141 1.320278 3.479556 2.533091 4.282296 3.377934 3.923989 3.528279 6.288942 4.536515 4.187244 0.000000 3.995347 1.753698 5.494304 7.089799 7.155378 5.231017 5.127090 4.962061 5.677837 5.193008 4.328575 5.047557 5.164763 2.810968 2.390433 2.394885 5.822152 1.389413 1.389857 4.639163 0.000000 6.584160 7.463832 2.386847 2.366409 1.357232 1.358033 2.344385 6.628887 6.496488 7.991108 4.676885 6.105401 3.714925 4.793314 5.691939 4.621413 1.541254 6.334189 5.376193 7.537987 6.180420 0.000000 6.386413 7.055493 5.308916 6.283278 8.042189 7.439479 5.504401 2.093500 1.324113 1.360699 4.226112 3.489811 4.288792 4.379470 5.373920 4.058674 5.948602 6.000640 4.832788 2.095177 5.749738 7.358410 0.000000 2.661321 6.522979 4.581065 4.540222 6.041829 4.828449 2.588438 3.395168 4.160531 5.414019 1.093460 2.127332 2.116593 2.132403 2.686749 3.367882 3.921493 4.056288 4.539535 4.340449 4.798866 4.761528 5.253468 0.000000 2.893720 6.636877 5.985143 6.261058 8.028252 6.825288 4.540125 2.059964 3.307463 3.922355 2.167899 1.089877 3.457108 2.789240 3.058569 3.882792 5.741207 4.250097 4.881009 2.658337 5.018828 6.840491 4.138071 2.391934 0.000000 4.269013 7.813938 5.377320 5.212743 7.412525 6.678821 4.025752 2.071487 2.660764 4.212774 2.188019 1.091954 2.696638 3.471095 4.264189 4.346173 5.057398 5.550813 5.610464 3.283928 6.106968 6.351323 3.852056 2.508294 1.767695 0.000000 5.230872 6.816304 2.400115 2.925798 4.819014 4.376294 2.096164 2.887590 2.513336 4.327974 2.188507 2.830613 1.088023 2.867977 4.254714 2.803855 2.529979 5.246101 4.133678 3.965640 5.179163 4.003396 3.526309 3.050947 3.856710 3.051308 0.000000 5.050970 7.926351 3.464084 2.782622 5.117246 4.814811 2.076014 3.502005 3.420545 5.445281 2.160835 2.748863 1.092091 3.490711 4.652929 4.030889 2.838915 5.899970 5.411770 4.798929 6.199470 4.164110 4.691892 2.428445 3.682304 2.464464 1.765704 0.000000 4.905990 4.851788 2.609157 4.269062 5.078848 3.986478 2.898757 3.263603 3.238889 3.928215 2.757965 3.570601 2.617249 2.150578 3.371172 1.081514 3.264246 3.859385 2.124658 3.681565 3.365221 4.273047 3.621868 3.701508 4.275661 4.318734 2.116807 3.658160 0.000000 2.812328 2.862970 6.955353 8.123832 8.348239 6.274395 5.922494 5.592361 6.655546 6.193639 4.699914 5.272530 5.926785 3.423895 2.152765 3.859071 6.915313 1.080972 3.400418 5.282203 2.154212 7.181041 6.911817 4.749713 4.831982 6.289785 6.270063 6.793115 4.940356 0.000000 5.617534 2.871269 4.362360 6.354291 6.290042 4.795769 4.908919 4.973867 5.167705 4.807556 4.701860 5.439842 4.957149 3.419566 3.850824 2.152485 5.153628 3.397487 1.081712 4.745550 2.149652 5.631355 5.034820 5.477386 5.799466 6.389570 4.566372 6.035936 2.449723 4.293867 0.000000 4.199542 5.620353 6.609622 7.575990 9.050481 7.737773 5.916915 2.138809 3.239491 2.147773 3.766425 2.863677 4.855626 3.453935 3.594596 3.797731 6.876803 4.075440 4.252284 1.079274 4.369976 8.008561 3.153326 4.454763 2.566924 3.715537 4.717387 5.405060 4.224160 4.649503 4.924594 0.000000 6.549972 8.054713 3.326601 2.672051 2.006853 2.006986 2.611629 7.043379 7.018430 8.610556 4.874758 6.312533 4.005251 5.161415 5.934020 5.259326 2.180555 6.677148 6.075303 8.028946 6.727591 1.092146 7.997172 4.716854 6.974806 6.461393 4.527704 4.261318 5.032097 7.436274 6.461227 8.437635 0.000000 7.421003 7.691493 5.518821 6.532500 8.255942 7.877670 6.077296 3.133784 2.102265 2.152481 5.112920 4.475873 4.931655 5.267563 6.328782 4.762681 6.311788 6.889780 5.456645 3.136666 6.489738 7.732830 1.079235 6.157755 5.187663 4.726971 4.027238 5.285710 4.154834 7.828504 5.468951 4.165831 8.444881 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2331403 0.1603325 0.1285462 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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2332.0078620059 34 34 34 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 -0.0417808278 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2336.2566871509 34 34 34 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 -0.0421730089 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2337.3576531679 34 34 34 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 -0.0422568130 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2339.2293341555 34 34 34 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 -0.0423139128 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2343.7277795211 34 34 34 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 -0.0424523012 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.3000505564 34 34 34 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 -0.0426731725 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2358.9166110204 34 34 34 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 -0.0430408873 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.7534167460 34 34 34 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 -0.0426928756 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2348.8039407217 34 34 34 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 -0.0425499830 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2368.1858429889 34 34 34 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 -0.0433787189 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.8997154038 34 34 34 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 -0.0428598405 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2354.6053327854 34 34 34 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 -0.0427739390 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2360.5296584281 34 34 34 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 -0.0430484846 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2361.8904232831 34 34 34 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 -0.0431029191 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2359.8019523411 34 34 34 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 -0.0429956506 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2360.3060127092 34 34 34 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 -0.0430208027 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2360.1090206002 34 34 34 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 -0.0430091975 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2360.0464076424 34 34 34 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 -0.0430035714 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2359.9886894373 34 34 34 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 -0.0429991293 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2360.1325318145 34 34 34 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 -0.0430061691 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.00D-07 NBFU= 586 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= 605 604 604 605 605 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.20087151962 -2061.34538864249 -0.144517122878 -2061.62031240375 -0.274923761255 -2061.63573656532 -0.015424161571 -2061.64905964513 -0.013323079809 -2061.64969528480 -0.000635639666 -2061.64978224953 -0.000086964739 -2061.64979145747 -0.000009207935 -2061.64979208443 -0.000000626965 -2061.64979219115 -0.000000106716 -2061.64979219549 -0.000000004343 -2061.64979219686 -0.000000001367 -2061.64979219743 -0.000000000572 -2061.64979219745 -0.000000000017 -2061.64979219735 0.000000000098 -2061.64979219722 0.000000000129 -2061.64979219748 -0.000000000262 -2061.64979220 17 2.056132416528e+03 -9.571391812328e+03 3.101237875172e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. -3.95389723e-01 1.16984122e-01 1.32476336e+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 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001050318 -0.001036619 -0.014494288 -0.008194377 0.010521631 0.005745674 0.000717976 -0.005555080 0.011231024 0.007774113 -0.006871759 -0.009121553 0.009744836 -0.000349494 0.002594437 -0.005209831 0.005536255 0.007210778 -0.002093719 0.009904019 -0.002752916 -0.000792699 0.003307442 -0.011376201 0.017637070 -0.006696658 0.003263151 -0.011713569 -0.000246957 0.010216614 0.002083362 0.001093022 -0.002643183 0.001057803 -0.001793633 -0.009306145 -0.004705356 -0.011718885 0.000475776 0.002096339 -0.000424102 0.000615282 -0.000272923 0.000984630 0.005221992 0.002633972 -0.002570881 0.004012760 -0.003714777 0.003086677 -0.000873714 -0.002744301 0.003187578 -0.003257914 0.001119444 -0.000448084 0.005454423 -0.011848210 0.007330735 -0.009866580 0.003454343 -0.004642289 -0.002439803 -0.001506051 0.002965966 -0.007545465 0.001404868 -0.007718235 0.016041000 0.000562451 0.000527180 0.000603113 -0.000888264 0.000584278 -0.000032935 0.000791960 -0.000992574 0.000401246 0.001135016 0.001604122 0.000487107 0.002383342 0.001392890 0.000020205 0.000729282 -0.000598870 -0.000180070 -0.000347352 0.000307125 -0.000307574 -0.000359888 0.000522361 0.001000690 0.000384278 0.000179542 -0.000426435 -0.000526900 -0.001131530 -0.000461779 0.000258081 -0.000239804 0.000491285 0.017637070 0.005414671 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.65418743052 -2061.65419873381 -0.000011303291 -2061.65419875370 -0.000000019889 -2061.65419886039 -0.000000106685 -2061.65419886637 -0.000000005978 -2061.65419886742 -0.000000001059 -2061.65419886770 -0.000000000273 -2061.65419886750 0.000000000195 -2061.65419886745 0.000000000053 -2061.65419886749 -0.000000000042 -2061.65419887 10 2.055480269534e+03 -9.586514404112e+03 3.109290410064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT162311.600S Mon Aug 23 23:21:29 2021 -1.48667378e-01 4.34230866e-01 1.50621444e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6541989 2.581E-9 6.158E-6 -4.5072739,-1.3509434,5.8582173,-1.7528457,-0.5162162,3.2545827 C01 [X(C13H11Cl2F4N3O1)] -0.0361385 -0.3711075 -1.5298084 0.000001962 0.000004248 0.000003801 0.000002043 -0.000005432 -0.000004038 0.000001700 0.000006134 0.000009864 0.000011994 -0.000005166 -0.000001522 -0.000004998 0.000000809 -0.000002078 -0.000002716 0.000001853 0.000000630 -0.000002111 0.000002428 0.000001647 0.000005022 -0.000013595 0.000000423 0.000007377 0.000029107 0.000006421 0.000005580 0.000011623 0.000002467 0.000006794 0.000005735 0.000001159 0.000000647 -0.000009199 -0.000001724 0.000001401 -0.000002927 0.000000579 -0.000000280 -0.000004552 0.000007705 -0.000009953 -0.000000091 -0.000011295 0.000002153 0.000001362 -0.000001676 -0.000014631 0.000007564 -0.000008579 0.000004296 -0.000005325 -0.000000209 -0.000000108 -0.000001737 -0.000002269 -0.000002522 0.000001965 0.000003806 -0.000007522 0.000007614 0.000005670 0.000004987 -0.000003510 0.000004449 -0.000010434 -0.000026463 -0.000010270 0.000000074 -0.000000689 -0.000002236 0.000002801 -0.000000486 0.000002362 0.000001486 -0.000000149 -0.000001402 -0.000003997 0.000000779 -0.000000808 0.000000449 -0.000000206 -0.000000710 -0.000000233 -0.000001276 0.000000158 -0.000001113 -0.000000184 -0.000001060 -0.000001584 -0.000000192 0.000000071 0.000001141 -0.000000822 -0.000001154 -0.000000736 0.000000316 -0.000000084 0.000001031 0.000000466 -0.000000097 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS16 PAULAPLA Optimization tetraconazole CONF214 gas EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF214 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF214/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7679 1.7537 1.3691 1.3736 1.3572 1.358 1.4523 1.3427 1.3594 1.4531 1.3516 1.3241 1.3203 1.3607 1.5492 1.5253 1.5185 1.0935 1.0899 1.092 1.088 1.0921 1.4004 1.3992 1.3914 1.3895 1.0815 1.5413 1.3894 1.081 1.3899 1.0817 1.0793 1.0921 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 116.9413 121.2666 109.3662 129.1134 102.5368 102.7854 110.6762 110.4669 105.927 114.2931 106.6844 108.3532 113.081 107.3419 108.1242 109.222 110.681 108.2287 106.8255 110.3875 108.5281 112.6676 110.1915 108.1749 121.5206 121.8165 116.5834 120.6244 116.7374 122.6365 122.2822 119.6591 118.0576 105.5196 112.3402 110.0517 111.8613 108.4158 108.568 118.5487 120.572 120.8793 119.0069 120.6454 120.3477 110.4022 122.8526 126.7452 119.156 119.9036 120.9404 108.4155 109.3889 109.5614 109.2846 109.5158 110.6378 114.9033 121.6921 123.4035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 156.8169 34.0029 -84.3895 -57.0091 61.4527 -178.9531 175.3993 0.6863 -74.1381 165.3318 48.7788 99.4289 -21.1012 -137.6542 -0.8388 179.1017 -175.0126 4.928 -0.3378 179.298 0.5845 -179.3531 -0.1441 -179.773 72.8367 -167.7095 -48.6501 -54.7678 64.686 -176.2547 -171.898 -52.4442 66.6152 175.2566 -63.3635 57.5509 -59.2653 62.1146 -176.9711 60.4659 -178.1542 -57.2399 -80.1271 96.5217 154.2849 -29.0663 35.494 -147.8573 -2.1677 177.3476 -178.9836 0.5318 -177.1772 3.2024 -0.3715 -179.9919 179.1533 -0.8096 -0.3797 179.6575 0.0677 -179.9002 179.6939 -0.274 58.023 -60.5285 178.8093 -56.9212 -175.4727 63.8651 -178.6472 62.8013 -57.8609 -179.9252 0.0474 0.0375 -179.9898 -179.9246 0.103 0.0434 -179.929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00245 0.00259 0.00309 0.00398 0.00470 0.00678 0.00865 0.00941 0.01392 0.01707 0.01738 0.02003 0.02279 0.02307 0.02418 0.02660 0.02986 0.03198 0.03703 0.04124 0.04520 0.04624 0.04819 0.05247 0.05495 0.05816 0.06082 0.06906 0.07240 0.07632 0.08375 0.09525 0.10144 0.10548 0.10872 0.11399 0.11632 0.11825 0.12194 0.12498 0.13656 0.14931 0.15198 0.16158 0.16842 0.17558 0.18416 0.18901 0.19310 0.19600 0.19840 0.21332 0.21545 0.21954 0.22886 0.23357 0.23573 0.24195 0.24827 0.25608 0.25884 0.26057 0.26655 0.28705 0.29618 0.29782 0.31225 0.32317 0.33057 0.33531 0.33616 0.33675 0.34377 0.34509 0.34976 0.35175 0.35287 0.35542 0.36280 0.36501 0.36814 0.37034 0.38068 0.38901 0.39139 0.41172 0.42351 0.44521 0.44753 0.46479 0.46597 0.49686 0.50949 0.51336 0.52042 0.59965 Angle between quadratic step and forces= 69.31 degrees. 1 2 0.00042716 0.00000007 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.34085 3.31401 2.58730 2.59575 2.56480 2.56631 2.74445 2.53728 2.56893 2.74597 2.55423 2.50221 2.49496 2.57135 2.92765 2.88244 2.86955 2.06634 2.05957 2.06349 2.05606 2.06375 2.64646 2.64406 2.62932 2.62583 2.04377 2.91255 2.62561 2.04274 2.62645 2.04414 2.03953 2.06386 2.03946 2.04101 2.11650 1.90880 2.25345 1.78960 1.79394 1.93166 1.92801 1.84877 1.99479 1.86199 1.89112 1.97364 1.87347 1.88712 1.90628 1.93175 1.88895 1.86446 1.92662 1.89417 1.96642 1.92321 1.88801 2.12094 2.12610 2.03476 2.10529 2.03745 2.14041 2.13423 2.08844 2.06049 1.84166 1.96071 1.92076 1.95235 1.89221 1.89487 2.06907 2.10438 2.10974 2.07706 2.10566 2.10046 1.92688 2.14418 2.21212 2.07966 2.09271 2.11081 1.89221 1.90920 1.91221 1.90738 1.91141 1.93099 2.00544 2.12393 2.15380 2.73697 0.59346 -1.47287 -0.99500 1.07255 -3.12332 3.06129 0.01198 -1.29395 2.88558 0.85135 1.73536 -0.36828 -2.40252 -0.01464 3.12592 -3.05455 0.08601 -0.00590 3.12934 0.01020 -3.13030 -0.00252 -3.13763 1.27124 -2.92708 -0.84911 -0.95588 1.12898 -3.07622 -3.00019 -0.91532 1.16265 3.05881 -1.10590 1.00445 -1.03438 1.08410 -3.08873 1.05533 -3.10938 -0.99902 -1.39848 1.68462 2.69278 -0.50730 0.61949 -2.58060 -0.03783 3.09530 -3.12385 0.00928 -3.09233 0.05589 -0.00648 -3.14145 3.12682 -0.01413 -0.00663 3.13561 0.00118 -3.13985 3.13625 -0.00478 1.01269 -1.05642 3.12081 -0.99346 -3.06258 1.11466 -3.11798 1.09609 -1.00986 -3.14029 0.00083 0.00066 -3.14141 -3.14028 0.00180 0.00076 -3.14035 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00006 -0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00020 0.00024 0.00019 -0.00028 -0.00025 -0.00030 0.00020 0.00017 0.00033 0.00039 0.00038 0.00038 0.00043 0.00042 -0.00008 -0.00007 -0.00012 -0.00011 -0.00020 -0.00001 -0.00004 -0.00005 0.00016 -0.00004 0.00020 0.00013 0.00014 0.00023 0.00017 0.00017 0.00021 0.00014 0.00014 -0.00011 -0.00013 -0.00010 -0.00015 -0.00016 -0.00014 -0.00012 -0.00013 -0.00011 -0.00020 -0.00019 -0.00017 -0.00016 -0.00019 -0.00018 -0.00006 0.00001 -0.00007 0.00000 0.00001 -0.00004 0.00002 -0.00004 0.00005 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00003 -0.00015 -0.00016 -0.00015 -0.00013 -0.00013 -0.00013 -0.00011 -0.00012 -0.00011 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00006 -0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00020 0.00024 0.00019 -0.00028 -0.00025 -0.00030 0.00020 0.00017 0.00033 0.00039 0.00038 0.00038 0.00043 0.00042 -0.00008 -0.00007 -0.00012 -0.00011 -0.00020 -0.00001 -0.00004 -0.00005 0.00016 -0.00004 0.00020 0.00013 0.00014 0.00023 0.00017 0.00017 0.00021 0.00014 0.00014 -0.00011 -0.00013 -0.00010 -0.00015 -0.00016 -0.00014 -0.00012 -0.00013 -0.00011 -0.00020 -0.00019 -0.00017 -0.00016 -0.00019 -0.00018 -0.00006 0.00001 -0.00007 0.00000 0.00001 -0.00004 0.00002 -0.00004 0.00005 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00003 -0.00015 -0.00016 -0.00015 -0.00013 -0.00013 -0.00013 -0.00011 -0.00012 -0.00011 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 3.34081 3.31397 2.58731 2.59580 2.56478 2.56632 2.74444 2.53725 2.56890 2.74596 2.55424 2.50222 2.49496 2.57134 2.92765 2.88243 2.86955 2.06634 2.05956 2.06350 2.05606 2.06376 2.64647 2.64406 2.62932 2.62583 2.04377 2.91253 2.62562 2.04275 2.62645 2.04414 2.03953 2.06386 2.03946 2.04102 2.11653 1.90880 2.25343 1.78961 1.79395 1.93166 1.92799 1.84878 1.99478 1.86200 1.89115 1.97362 1.87344 1.88717 1.90626 1.93176 1.88895 1.86441 1.92665 1.89418 1.96640 1.92321 1.88803 2.12095 2.12608 2.03477 2.10531 2.03746 2.14039 2.13423 2.08844 2.06050 1.84167 1.96073 1.92076 1.95235 1.89216 1.89489 2.06909 2.10437 2.10973 2.07707 2.10566 2.10046 1.92688 2.14418 2.21213 2.07967 2.09272 2.11079 1.89221 1.90920 1.91222 1.90738 1.91141 1.93098 2.00544 2.12393 2.15380 2.73717 0.59370 -1.47268 -0.99528 1.07230 -3.12362 3.06149 0.01214 -1.29362 2.88598 0.85173 1.73574 -0.36785 -2.40210 -0.01472 3.12584 -3.05467 0.08590 -0.00610 3.12933 0.01016 -3.13035 -0.00236 -3.13767 1.27144 -2.92695 -0.84897 -0.95565 1.12915 -3.07606 -2.99998 -0.91518 1.16280 3.05869 -1.10603 1.00435 -1.03453 1.08394 -3.08887 1.05521 -3.10951 -0.99913 -1.39868 1.68443 2.69261 -0.50746 0.61930 -2.58078 -0.03790 3.09531 -3.12392 0.00929 -3.09232 0.05585 -0.00647 -3.14149 3.12687 -0.01409 -0.00665 3.13558 0.00116 -3.13988 3.13628 -0.00476 1.01254 -1.05658 3.12066 -0.99359 -3.06271 1.11453 -3.11810 1.09597 -1.00998 -3.14029 0.00085 0.00067 -3.14138 -3.14026 0.00180 0.00078 -3.14035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001508 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.224285e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7679 1.7537 1.3691 1.3736 1.3572 1.358 1.4523 1.3427 1.3594 1.4531 1.3516 1.3241 1.3203 1.3607 1.5492 1.5253 1.5185 1.0935 1.0899 1.092 1.088 1.0921 1.4004 1.3992 1.3914 1.3895 1.0815 1.5413 1.3894 1.081 1.3899 1.0817 1.0793 1.0921 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 116.9413 121.2666 109.3662 129.1134 102.5368 102.7854 110.6762 110.4669 105.927 114.2931 106.6844 108.3532 113.081 107.3419 108.1242 109.222 110.681 108.2287 106.8255 110.3875 108.5281 112.6676 110.1915 108.1749 121.5206 121.8165 116.5834 120.6244 116.7374 122.6365 122.2822 119.6591 118.0576 105.5196 112.3402 110.0517 111.8613 108.4158 108.568 118.5487 120.572 120.8793 119.0069 120.6454 120.3477 110.4022 122.8526 126.7452 119.156 119.9036 120.9404 108.4155 109.3889 109.5614 109.2846 109.5158 110.6378 114.9033 121.6921 123.4035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 156.8169 34.0029 -84.3895 -57.0091 61.4527 -178.9531 175.3993 0.6863 -74.1381 165.3318 48.7788 99.4289 -21.1012 -137.6542 -0.8388 179.1017 -175.0126 4.928 -0.3378 179.298 0.5845 -179.3531 -0.1441 -179.773 72.8367 -167.7095 -48.6501 -54.7678 64.686 -176.2547 -171.898 -52.4442 66.6152 175.2566 -63.3635 57.5509 -59.2653 62.1146 -176.9711 60.4659 -178.1542 -57.2399 -80.1271 96.5217 154.2849 -29.0663 35.494 -147.8573 -2.1677 177.3476 -178.9836 0.5318 -177.1772 3.2024 -0.3715 -179.9919 179.1533 -0.8096 -0.3797 179.6575 0.0677 -179.9002 179.6939 -0.274 58.023 -60.5285 178.8093 -56.9212 -175.4727 63.8651 -178.6472 62.8013 -57.8609 -179.9252 0.0474 0.0375 -179.9898 -179.9246 0.103 0.0434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2360.1325318145 34 34 34 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 -0.0430061691 0.000000 5.398188 0.000000 6.536758 6.845641 0.000000 6.981594 8.604222 2.183519 0.000000 7.912467 8.303950 2.758084 2.720400 0.000000 6.146093 6.350091 2.778972 3.542122 2.202468 0.000000 4.791818 6.738173 2.252731 2.250125 3.517167 2.759529 0.000000 4.476390 6.528672 5.104736 5.742536 7.595778 6.681642 4.431989 0.000000 5.676820 7.196441 4.647099 5.281726 7.269755 6.714238 4.480404 1.359418 0.000000 5.952347 6.357597 6.084515 7.217986 8.786140 7.870921 6.076434 2.194148 2.263215 0.000000 3.103665 6.082146 3.967089 4.286163 5.865176 4.716983 2.391280 2.505347 3.182307 4.442292 0.000000 3.517108 6.739520 5.069957 5.313536 7.217667 6.218886 3.776654 1.453102 2.451539 3.609368 1.549245 0.000000 4.536962 6.874344 2.801842 2.834575 4.744740 4.111733 1.452301 3.124073 3.145425 4.920414 1.525324 2.528938 0.000000 2.758468 4.564656 4.043493 5.004375 5.967110 4.407679 2.913508 2.939136 3.714867 4.279377 1.518500 2.520158 2.557000 0.000000 1.767900 4.005451 5.293042 6.218635 6.926834 5.096262 4.012863 3.807318 4.833798 4.964518 2.547677 3.276439 3.825263 1.400445 0.000000 4.031736 4.014255 3.424758 4.942886 5.588959 4.107817 3.162134 3.300449 3.691548 4.028751 2.550252 3.426417 2.961833 1.399179 2.381738 0.000000 6.079172 7.292614 1.369139 1.373611 2.367792 2.366906 1.342670 5.294474 5.036743 6.689202 3.610825 4.878822 2.383046 3.981200 5.136838 3.817612 0.000000 2.697174 2.716636 5.925902 7.168164 7.478796 5.483916 5.007586 4.752170 5.720164 5.399907 3.840557 4.509036 4.977084 2.449266 1.391376 2.778121 5.960479 0.000000 4.535952 2.727169 4.307898 6.074635 6.239114 4.564200 4.342223 4.344455 4.772882 4.534160 3.837644 4.615764 4.334444 2.442386 2.769113 1.389529 4.849082 2.418241 0.000000 4.710291 5.988561 5.929449 6.882043 8.492002 7.394363 5.451786 1.351643 2.212141 1.320278 3.479556 2.533091 4.282296 3.377934 3.923989 3.528279 6.288942 4.536515 4.187244 0.000000 3.995347 1.753698 5.494304 7.089799 7.155378 5.231017 5.127090 4.962061 5.677837 5.193008 4.328575 5.047557 5.164763 2.810968 2.390433 2.394885 5.822152 1.389413 1.389857 4.639163 0.000000 6.584160 7.463832 2.386847 2.366409 1.357232 1.358033 2.344385 6.628887 6.496488 7.991108 4.676885 6.105401 3.714925 4.793314 5.691939 4.621413 1.541254 6.334189 5.376193 7.537987 6.180420 0.000000 6.386413 7.055493 5.308916 6.283278 8.042189 7.439479 5.504401 2.093500 1.324113 1.360699 4.226112 3.489811 4.288792 4.379470 5.373920 4.058674 5.948602 6.000640 4.832788 2.095177 5.749738 7.358410 0.000000 2.661321 6.522979 4.581065 4.540222 6.041829 4.828449 2.588438 3.395168 4.160531 5.414019 1.093460 2.127332 2.116593 2.132403 2.686749 3.367882 3.921493 4.056288 4.539535 4.340449 4.798866 4.761528 5.253468 0.000000 2.893720 6.636877 5.985143 6.261058 8.028252 6.825288 4.540125 2.059964 3.307463 3.922355 2.167899 1.089877 3.457108 2.789240 3.058569 3.882792 5.741207 4.250097 4.881009 2.658337 5.018828 6.840491 4.138071 2.391934 0.000000 4.269013 7.813938 5.377320 5.212743 7.412525 6.678821 4.025752 2.071487 2.660764 4.212774 2.188019 1.091954 2.696638 3.471095 4.264189 4.346173 5.057398 5.550813 5.610464 3.283928 6.106968 6.351323 3.852056 2.508294 1.767695 0.000000 5.230872 6.816304 2.400115 2.925798 4.819014 4.376294 2.096164 2.887590 2.513336 4.327974 2.188507 2.830613 1.088023 2.867977 4.254714 2.803855 2.529979 5.246101 4.133678 3.965640 5.179163 4.003396 3.526309 3.050947 3.856710 3.051308 0.000000 5.050970 7.926351 3.464084 2.782622 5.117246 4.814811 2.076014 3.502005 3.420545 5.445281 2.160835 2.748863 1.092091 3.490711 4.652929 4.030889 2.838915 5.899970 5.411770 4.798929 6.199470 4.164110 4.691892 2.428445 3.682304 2.464464 1.765704 0.000000 4.905990 4.851788 2.609157 4.269062 5.078848 3.986478 2.898757 3.263603 3.238889 3.928215 2.757965 3.570601 2.617249 2.150578 3.371172 1.081514 3.264246 3.859385 2.124658 3.681565 3.365221 4.273047 3.621868 3.701508 4.275661 4.318734 2.116807 3.658160 0.000000 2.812328 2.862970 6.955353 8.123832 8.348239 6.274395 5.922494 5.592361 6.655546 6.193639 4.699914 5.272530 5.926785 3.423895 2.152765 3.859071 6.915313 1.080972 3.400418 5.282203 2.154212 7.181041 6.911817 4.749713 4.831982 6.289785 6.270063 6.793115 4.940356 0.000000 5.617534 2.871269 4.362360 6.354291 6.290042 4.795769 4.908919 4.973867 5.167705 4.807556 4.701860 5.439842 4.957149 3.419566 3.850824 2.152485 5.153628 3.397487 1.081712 4.745550 2.149652 5.631355 5.034820 5.477386 5.799466 6.389570 4.566372 6.035936 2.449723 4.293867 0.000000 4.199542 5.620353 6.609622 7.575990 9.050481 7.737773 5.916915 2.138809 3.239491 2.147773 3.766425 2.863677 4.855626 3.453935 3.594596 3.797731 6.876803 4.075440 4.252284 1.079274 4.369976 8.008561 3.153326 4.454763 2.566924 3.715537 4.717387 5.405060 4.224160 4.649503 4.924594 0.000000 6.549972 8.054713 3.326601 2.672051 2.006853 2.006986 2.611629 7.043379 7.018430 8.610556 4.874758 6.312533 4.005251 5.161415 5.934020 5.259326 2.180555 6.677148 6.075303 8.028946 6.727591 1.092146 7.997172 4.716854 6.974806 6.461393 4.527704 4.261318 5.032097 7.436274 6.461227 8.437635 0.000000 7.421003 7.691493 5.518821 6.532500 8.255942 7.877670 6.077296 3.133784 2.102265 2.152481 5.112920 4.475873 4.931655 5.267563 6.328782 4.762681 6.311788 6.889780 5.456645 3.136666 6.489738 7.732830 1.079235 6.157755 5.187663 4.726971 4.027238 5.285710 4.154834 7.828504 5.468951 4.165831 8.444881 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2331403 0.1603325 0.1285462 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.00D-07 NBFU= 586 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= 605 604 604 605 605 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65419886722 -2061.65419887 1 2.055480269428e+03 -9.586514404216e+03 3.109290410275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10525 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.24% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.12D+02 5.99D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 5.61D+01 1.46D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 5.66D-01 7.08D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 3.09D-03 5.83D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 8.89D-06 2.52D-04. 99 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.66D-08 9.84D-06. 54 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.24D-11 4.05D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.86D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 666 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.889 27.811 194.278 1.292 9.248 201.399 283.142 55.170 271.285 -5.579 17.010 336.081 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79831.800S Tue Aug 24 00:17:03 2021 -1.48667138e-01 4.34231043e-01 1.50621468e+00 1.92889030e+02 2.78112119e+01 1.94278222e+02 1.29246159e+00 9.24771226e+00 2.01398520e+02 -3.4805 -0.2388 0.0018 0.0021 0.0026 2.2619 19.0009 21.1371 25.8974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9986 21.1369 25.8968 32.0973 36.2060 57.0617 66.3337 83.3980 106.5701 129.3586 149.9326 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-0.0513791 -0.2372353 -0.1989592 0.4661574 0.7568469 0.2413472 0.0227031 0.4350849 0.4977861 0.1511947 0.0161826 0.0699193 0.1899701 -0.0881372 -0.0550267 -0.0409852 -0.0511302 0.0434939 -0.0213883 -0.133783 0.0677308 -0.2848836 0.0528817 -0.0912135 0.144125 -0.0511352 0.0739517 0.1398306 0.1913508 0.0651897 1.0817511 -0.0231777 -0.0395508 -0.0187242 -0.0377174 -0.0463115 0.0582133 0.0167666 0.0393301 0.0480422 2.0216288 -0.1162911 0.1087912 -0.2835039 1.0574373 -0.0082836 0.5051356 0.2562114 1.384681 -0.1194801 0.0720378 0.0749313 0.0724844 -0.202943 -0.1673049 0.0855226 -0.1862058 -0.3338639 -0.1706163 0.1185763 0.0672445 0.1180755 -0.237668 -0.0596852 0.0506449 -0.0399145 -0.0039727 0.3140704 0.1873696 -0.2649586 0.007324 0.0942338 -0.0811553 -0.2666395 -0.2059022 0.4316779 0.3772405 -0.5405851 -0.2648037 -0.5268498 0.7250021 0.4041904 -0.2785898 0.4382965 0.348549 1.3713119 -0.1632965 0.2776406 -0.040355 1.0100573 0.0867768 0.3073844 0.112226 0.8290188 0.3759051 -0.1849002 0.0513374 -0.1531461 0.1322376 -0.1364759 0.0438553 -0.1399466 0.2816645 0.0183995 -0.0114063 0.0533 -0.0072184 -0.0089735 0.0484753 0.0456673 -0.0096967 -0.0349244 -0.0629388 -0.0071934 -0.0504966 -0.0225139 0.1012088 0.0529507 0.0076986 0.0258931 0.0154845 0.0367299 0.0136936 0.0885232 0.066692 -0.09295 -0.0580561 0.0600546 0.0258311 0.009446 0.0635934 -0.0030568 -0.0116286 -0.0366406 0.0761763 -0.0430271 0.0111245 0.0205964 -0.0220908 -0.0456322 0.0652982 0.0210269 -0.0323705 -0.0602132 -0.0641027 0.0305764 -0.0797238 0.026511 0.0920698 0.0674895 -0.0278155 0.0682996 0.0588035 0.0167411 -0.0432924 0.0278833 0.036856 0.0879871 0.047399 -0.0274495 0.0448091 0.085865 0.0127061 -0.0264061 0.0132543 0.0714447 0.1087097 0.0288081 -0.0104098 0.0225592 0.097893 -0.0197743 -0.008894 -0.0286337 0.0013224 0.0953426 0.0622269 -0.0222401 0.0496375 0.1247803 0.0470667 -0.0161259 0.0475891 0.0398064 0.0127554 0.0053591 0.030089 -0.0235317 0.0166301 0.0168566 0.0125977 -0.0224241 -0.054282 0.0753624 0.029221 -0.0203955 0.0306342 0.1079395 0.0419982 -0.0192424 0.0576498 0.0330906 192.2530686|-28.3229901|194.6008935|-3.0029468|6.7843311|201.7118094 0.000001960 0.000004247 0.000003803 0.000002042 -0.000005431 -0.000004037 0.000001698 0.000006134 0.000009867 0.000011991 -0.000005161 -0.000001522 -0.000005003 0.000000810 -0.000002082 -0.000002721 0.000001859 0.000000632 -0.000002116 0.000002429 0.000001648 0.000005018 -0.000013593 0.000000417 0.000007384 0.000029104 0.000006422 0.000005584 0.000011622 0.000002464 0.000006790 0.000005744 0.000001158 0.000000650 -0.000009193 -0.000001728 0.000001403 -0.000002927 0.000000571 -0.000000287 -0.000004561 0.000007706 -0.000009939 -0.000000102 -0.000011291 0.000002161 0.000001352 -0.000001698 -0.000014623 0.000007557 -0.000008582 0.000004298 -0.000005329 -0.000000221 -0.000000097 -0.000001746 -0.000002262 -0.000002524 0.000001961 0.000003815 -0.000007540 0.000007640 0.000005684 0.000005001 -0.000003517 0.000004449 -0.000010443 -0.000026460 -0.000010267 0.000000073 -0.000000691 -0.000002231 0.000002801 -0.000000487 0.000002362 0.000001486 -0.000000150 -0.000001402 -0.000003997 0.000000779 -0.000000806 0.000000447 -0.000000204 -0.000000708 -0.000000233 -0.000001275 0.000000158 -0.000001115 -0.000000182 -0.000001060 -0.000001585 -0.000000189 0.000000076 0.000001142 -0.000000822 -0.000001155 -0.000000738 0.000000316 -0.000000081 0.000001032 0.000000466 -0.000000098 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF214/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tetraconazole CONF214 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 611 A 588 A 588 950 611 94 94 2360.1325318145 34 34 34 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 -0.0430061691 0.000000 5.398188 0.000000 6.536758 6.845641 0.000000 6.981594 8.604222 2.183519 0.000000 7.912467 8.303950 2.758084 2.720400 0.000000 6.146093 6.350091 2.778972 3.542122 2.202468 0.000000 4.791818 6.738173 2.252731 2.250125 3.517167 2.759529 0.000000 4.476390 6.528672 5.104736 5.742536 7.595778 6.681642 4.431989 0.000000 5.676820 7.196441 4.647099 5.281726 7.269755 6.714238 4.480404 1.359418 0.000000 5.952347 6.357597 6.084515 7.217986 8.786140 7.870921 6.076434 2.194148 2.263215 0.000000 3.103665 6.082146 3.967089 4.286163 5.865176 4.716983 2.391280 2.505347 3.182307 4.442292 0.000000 3.517108 6.739520 5.069957 5.313536 7.217667 6.218886 3.776654 1.453102 2.451539 3.609368 1.549245 0.000000 4.536962 6.874344 2.801842 2.834575 4.744740 4.111733 1.452301 3.124073 3.145425 4.920414 1.525324 2.528938 0.000000 2.758468 4.564656 4.043493 5.004375 5.967110 4.407679 2.913508 2.939136 3.714867 4.279377 1.518500 2.520158 2.557000 0.000000 1.767900 4.005451 5.293042 6.218635 6.926834 5.096262 4.012863 3.807318 4.833798 4.964518 2.547677 3.276439 3.825263 1.400445 0.000000 4.031736 4.014255 3.424758 4.942886 5.588959 4.107817 3.162134 3.300449 3.691548 4.028751 2.550252 3.426417 2.961833 1.399179 2.381738 0.000000 6.079172 7.292614 1.369139 1.373611 2.367792 2.366906 1.342670 5.294474 5.036743 6.689202 3.610825 4.878822 2.383046 3.981200 5.136838 3.817612 0.000000 2.697174 2.716636 5.925902 7.168164 7.478796 5.483916 5.007586 4.752170 5.720164 5.399907 3.840557 4.509036 4.977084 2.449266 1.391376 2.778121 5.960479 0.000000 4.535952 2.727169 4.307898 6.074635 6.239114 4.564200 4.342223 4.344455 4.772882 4.534160 3.837644 4.615764 4.334444 2.442386 2.769113 1.389529 4.849082 2.418241 0.000000 4.710291 5.988561 5.929449 6.882043 8.492002 7.394363 5.451786 1.351643 2.212141 1.320278 3.479556 2.533091 4.282296 3.377934 3.923989 3.528279 6.288942 4.536515 4.187244 0.000000 3.995347 1.753698 5.494304 7.089799 7.155378 5.231017 5.127090 4.962061 5.677837 5.193008 4.328575 5.047557 5.164763 2.810968 2.390433 2.394885 5.822152 1.389413 1.389857 4.639163 0.000000 6.584160 7.463832 2.386847 2.366409 1.357232 1.358033 2.344385 6.628887 6.496488 7.991108 4.676885 6.105401 3.714925 4.793314 5.691939 4.621413 1.541254 6.334189 5.376193 7.537987 6.180420 0.000000 6.386413 7.055493 5.308916 6.283278 8.042189 7.439479 5.504401 2.093500 1.324113 1.360699 4.226112 3.489811 4.288792 4.379470 5.373920 4.058674 5.948602 6.000640 4.832788 2.095177 5.749738 7.358410 0.000000 2.661321 6.522979 4.581065 4.540222 6.041829 4.828449 2.588438 3.395168 4.160531 5.414019 1.093460 2.127332 2.116593 2.132403 2.686749 3.367882 3.921493 4.056288 4.539535 4.340449 4.798866 4.761528 5.253468 0.000000 2.893720 6.636877 5.985143 6.261058 8.028252 6.825288 4.540125 2.059964 3.307463 3.922355 2.167899 1.089877 3.457108 2.789240 3.058569 3.882792 5.741207 4.250097 4.881009 2.658337 5.018828 6.840491 4.138071 2.391934 0.000000 4.269013 7.813938 5.377320 5.212743 7.412525 6.678821 4.025752 2.071487 2.660764 4.212774 2.188019 1.091954 2.696638 3.471095 4.264189 4.346173 5.057398 5.550813 5.610464 3.283928 6.106968 6.351323 3.852056 2.508294 1.767695 0.000000 5.230872 6.816304 2.400115 2.925798 4.819014 4.376294 2.096164 2.887590 2.513336 4.327974 2.188507 2.830613 1.088023 2.867977 4.254714 2.803855 2.529979 5.246101 4.133678 3.965640 5.179163 4.003396 3.526309 3.050947 3.856710 3.051308 0.000000 5.050970 7.926351 3.464084 2.782622 5.117246 4.814811 2.076014 3.502005 3.420545 5.445281 2.160835 2.748863 1.092091 3.490711 4.652929 4.030889 2.838915 5.899970 5.411770 4.798929 6.199470 4.164110 4.691892 2.428445 3.682304 2.464464 1.765704 0.000000 4.905990 4.851788 2.609157 4.269062 5.078848 3.986478 2.898757 3.263603 3.238889 3.928215 2.757965 3.570601 2.617249 2.150578 3.371172 1.081514 3.264246 3.859385 2.124658 3.681565 3.365221 4.273047 3.621868 3.701508 4.275661 4.318734 2.116807 3.658160 0.000000 2.812328 2.862970 6.955353 8.123832 8.348239 6.274395 5.922494 5.592361 6.655546 6.193639 4.699914 5.272530 5.926785 3.423895 2.152765 3.859071 6.915313 1.080972 3.400418 5.282203 2.154212 7.181041 6.911817 4.749713 4.831982 6.289785 6.270063 6.793115 4.940356 0.000000 5.617534 2.871269 4.362360 6.354291 6.290042 4.795769 4.908919 4.973867 5.167705 4.807556 4.701860 5.439842 4.957149 3.419566 3.850824 2.152485 5.153628 3.397487 1.081712 4.745550 2.149652 5.631355 5.034820 5.477386 5.799466 6.389570 4.566372 6.035936 2.449723 4.293867 0.000000 4.199542 5.620353 6.609622 7.575990 9.050481 7.737773 5.916915 2.138809 3.239491 2.147773 3.766425 2.863677 4.855626 3.453935 3.594596 3.797731 6.876803 4.075440 4.252284 1.079274 4.369976 8.008561 3.153326 4.454763 2.566924 3.715537 4.717387 5.405060 4.224160 4.649503 4.924594 0.000000 6.549972 8.054713 3.326601 2.672051 2.006853 2.006986 2.611629 7.043379 7.018430 8.610556 4.874758 6.312533 4.005251 5.161415 5.934020 5.259326 2.180555 6.677148 6.075303 8.028946 6.727591 1.092146 7.997172 4.716854 6.974806 6.461393 4.527704 4.261318 5.032097 7.436274 6.461227 8.437635 0.000000 7.421003 7.691493 5.518821 6.532500 8.255942 7.877670 6.077296 3.133784 2.102265 2.152481 5.112920 4.475873 4.931655 5.267563 6.328782 4.762681 6.311788 6.889780 5.456645 3.136666 6.489738 7.732830 1.079235 6.157755 5.187663 4.726971 4.027238 5.285710 4.154834 7.828504 5.468951 4.165831 8.444881 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2331403 0.1603325 0.1285462 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.00D-07 NBFU= 586 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= 605 604 604 605 605 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65419886741 -2061.65419886733 0.000000000076 -2061.65419887 2 2.055480269503e+03 -9.586514404455e+03 3.109290410439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT1011.300S Tue Aug 24 00:17:48 2021 GINC-BELVIS16 PAULAPLA 24-Aug-2021 0 Wavefunction tetraconazole CONF214 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6541989 RMSD=2.426e-09 Dipole=-0.0361384,-0.3711075,-1.5298084 Quadrupole=-4.5072738,-1.3509436,5.8582174,-1.7528452,-0.5162164,3.2545824 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.8690772583 0.7407581339 -3.0349516315 0 -3.1518705599 3.4400415613 1.4604616064 0 2.6267817183 -0.227038356 1.6104581187 0 4.0267532884 -1.1330788812 0.2008741426 0 4.8627818392 1.2999036326 1.0853112053 0 2.9956532415 2.2494999096 0.4048966163 0 2.147897974 -0.1807061944 -0.5902968111 0 -1.496195238 -2.6652652643 -0.1543209869 0 -0.7503671296 -3.3098421782 0.7817765984 0 -2.8347107114 -2.908743801 1.5671260917 0 0.001068013 -0.9906275925 -1.2636247104 0 -0.9151774688 -2.2308800751 -1.413381981 0 1.3136246386 -1.3694615875 -0.5851755385 0 -0.7474731369 0.1438535223 -0.5865124058 0 -1.6327416025 0.963905213 -1.2971887564 0 -0.641976798 0.3801080173 0.7885351336 0 3.1165843778 -0.1133389215 0.3369948945 0 -2.3708730569 1.9749217923 -0.6897887305 0 -1.3664314763 1.3788330155 1.4276781445 0 -2.730887914 -2.4280383233 0.3418597037 0 -2.2276375904 2.1714684956 0.6781738274 0 3.8594067269 1.2272550334 0.1742461107 0 -1.5997082438 -3.4347130017 1.7898951341 0 0.2522291862 -0.678508958 -2.281049834 0 -1.7387981636 -1.9895277524 -2.0851178107 0 -0.3615794911 -3.0701202978 -1.8394912477 0 1.1715051922 -1.728400743 0.4320549231 0 1.8203330658 -2.151494559 -1.1546793663 0 0.0273349093 -0.2242311761 1.3855856471 0 -3.0408488649 2.5920904946 -1.2717990762 0 -1.2631742696 1.5394848487 2.4923988149 0 -3.4973936762 -1.9130660951 -0.216804419 0 4.2724171719 1.3187235393 -0.8326498131 0 -1.319749314 -3.9248527236 2.709750506 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF214/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tetraconazole CONF214 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 611 A 588 A 588 950 611 94 94 2360.1325318145 34 34 34 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 -0.0430061691 0.000000 5.398188 0.000000 6.536758 6.845641 0.000000 6.981594 8.604222 2.183519 0.000000 7.912467 8.303950 2.758084 2.720400 0.000000 6.146093 6.350091 2.778972 3.542122 2.202468 0.000000 4.791818 6.738173 2.252731 2.250125 3.517167 2.759529 0.000000 4.476390 6.528672 5.104736 5.742536 7.595778 6.681642 4.431989 0.000000 5.676820 7.196441 4.647099 5.281726 7.269755 6.714238 4.480404 1.359418 0.000000 5.952347 6.357597 6.084515 7.217986 8.786140 7.870921 6.076434 2.194148 2.263215 0.000000 3.103665 6.082146 3.967089 4.286163 5.865176 4.716983 2.391280 2.505347 3.182307 4.442292 0.000000 3.517108 6.739520 5.069957 5.313536 7.217667 6.218886 3.776654 1.453102 2.451539 3.609368 1.549245 0.000000 4.536962 6.874344 2.801842 2.834575 4.744740 4.111733 1.452301 3.124073 3.145425 4.920414 1.525324 2.528938 0.000000 2.758468 4.564656 4.043493 5.004375 5.967110 4.407679 2.913508 2.939136 3.714867 4.279377 1.518500 2.520158 2.557000 0.000000 1.767900 4.005451 5.293042 6.218635 6.926834 5.096262 4.012863 3.807318 4.833798 4.964518 2.547677 3.276439 3.825263 1.400445 0.000000 4.031736 4.014255 3.424758 4.942886 5.588959 4.107817 3.162134 3.300449 3.691548 4.028751 2.550252 3.426417 2.961833 1.399179 2.381738 0.000000 6.079172 7.292614 1.369139 1.373611 2.367792 2.366906 1.342670 5.294474 5.036743 6.689202 3.610825 4.878822 2.383046 3.981200 5.136838 3.817612 0.000000 2.697174 2.716636 5.925902 7.168164 7.478796 5.483916 5.007586 4.752170 5.720164 5.399907 3.840557 4.509036 4.977084 2.449266 1.391376 2.778121 5.960479 0.000000 4.535952 2.727169 4.307898 6.074635 6.239114 4.564200 4.342223 4.344455 4.772882 4.534160 3.837644 4.615764 4.334444 2.442386 2.769113 1.389529 4.849082 2.418241 0.000000 4.710291 5.988561 5.929449 6.882043 8.492002 7.394363 5.451786 1.351643 2.212141 1.320278 3.479556 2.533091 4.282296 3.377934 3.923989 3.528279 6.288942 4.536515 4.187244 0.000000 3.995347 1.753698 5.494304 7.089799 7.155378 5.231017 5.127090 4.962061 5.677837 5.193008 4.328575 5.047557 5.164763 2.810968 2.390433 2.394885 5.822152 1.389413 1.389857 4.639163 0.000000 6.584160 7.463832 2.386847 2.366409 1.357232 1.358033 2.344385 6.628887 6.496488 7.991108 4.676885 6.105401 3.714925 4.793314 5.691939 4.621413 1.541254 6.334189 5.376193 7.537987 6.180420 0.000000 6.386413 7.055493 5.308916 6.283278 8.042189 7.439479 5.504401 2.093500 1.324113 1.360699 4.226112 3.489811 4.288792 4.379470 5.373920 4.058674 5.948602 6.000640 4.832788 2.095177 5.749738 7.358410 0.000000 2.661321 6.522979 4.581065 4.540222 6.041829 4.828449 2.588438 3.395168 4.160531 5.414019 1.093460 2.127332 2.116593 2.132403 2.686749 3.367882 3.921493 4.056288 4.539535 4.340449 4.798866 4.761528 5.253468 0.000000 2.893720 6.636877 5.985143 6.261058 8.028252 6.825288 4.540125 2.059964 3.307463 3.922355 2.167899 1.089877 3.457108 2.789240 3.058569 3.882792 5.741207 4.250097 4.881009 2.658337 5.018828 6.840491 4.138071 2.391934 0.000000 4.269013 7.813938 5.377320 5.212743 7.412525 6.678821 4.025752 2.071487 2.660764 4.212774 2.188019 1.091954 2.696638 3.471095 4.264189 4.346173 5.057398 5.550813 5.610464 3.283928 6.106968 6.351323 3.852056 2.508294 1.767695 0.000000 5.230872 6.816304 2.400115 2.925798 4.819014 4.376294 2.096164 2.887590 2.513336 4.327974 2.188507 2.830613 1.088023 2.867977 4.254714 2.803855 2.529979 5.246101 4.133678 3.965640 5.179163 4.003396 3.526309 3.050947 3.856710 3.051308 0.000000 5.050970 7.926351 3.464084 2.782622 5.117246 4.814811 2.076014 3.502005 3.420545 5.445281 2.160835 2.748863 1.092091 3.490711 4.652929 4.030889 2.838915 5.899970 5.411770 4.798929 6.199470 4.164110 4.691892 2.428445 3.682304 2.464464 1.765704 0.000000 4.905990 4.851788 2.609157 4.269062 5.078848 3.986478 2.898757 3.263603 3.238889 3.928215 2.757965 3.570601 2.617249 2.150578 3.371172 1.081514 3.264246 3.859385 2.124658 3.681565 3.365221 4.273047 3.621868 3.701508 4.275661 4.318734 2.116807 3.658160 0.000000 2.812328 2.862970 6.955353 8.123832 8.348239 6.274395 5.922494 5.592361 6.655546 6.193639 4.699914 5.272530 5.926785 3.423895 2.152765 3.859071 6.915313 1.080972 3.400418 5.282203 2.154212 7.181041 6.911817 4.749713 4.831982 6.289785 6.270063 6.793115 4.940356 0.000000 5.617534 2.871269 4.362360 6.354291 6.290042 4.795769 4.908919 4.973867 5.167705 4.807556 4.701860 5.439842 4.957149 3.419566 3.850824 2.152485 5.153628 3.397487 1.081712 4.745550 2.149652 5.631355 5.034820 5.477386 5.799466 6.389570 4.566372 6.035936 2.449723 4.293867 0.000000 4.199542 5.620353 6.609622 7.575990 9.050481 7.737773 5.916915 2.138809 3.239491 2.147773 3.766425 2.863677 4.855626 3.453935 3.594596 3.797731 6.876803 4.075440 4.252284 1.079274 4.369976 8.008561 3.153326 4.454763 2.566924 3.715537 4.717387 5.405060 4.224160 4.649503 4.924594 0.000000 6.549972 8.054713 3.326601 2.672051 2.006853 2.006986 2.611629 7.043379 7.018430 8.610556 4.874758 6.312533 4.005251 5.161415 5.934020 5.259326 2.180555 6.677148 6.075303 8.028946 6.727591 1.092146 7.997172 4.716854 6.974806 6.461393 4.527704 4.261318 5.032097 7.436274 6.461227 8.437635 0.000000 7.421003 7.691493 5.518821 6.532500 8.255942 7.877670 6.077296 3.133784 2.102265 2.152481 5.112920 4.475873 4.931655 5.267563 6.328782 4.762681 6.311788 6.889780 5.456645 3.136666 6.489738 7.732830 1.079235 6.157755 5.187663 4.726971 4.027238 5.285710 4.154834 7.828504 5.468951 4.165831 8.444881 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2331403 0.1603325 0.1285462 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.00D-07 NBFU= 586 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= 605 604 604 605 605 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65419886741 -2061.65419887 1 2.055480269537e+03 -9.586514404269e+03 3.109290410219e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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 4.9955 248.19 0.0048 0.000 93 96 0.39657 94 95 0.57337 -2061.47061829 2 Singlet-A 5.5460 223.55 0.1045 0.000 93 95 -0.32699 94 96 0.61395 3 Singlet-A 5.7073 217.24 0.0001 0.000 94 97 -0.23402 94 98 0.64872 4 Singlet-A 5.8230 212.92 0.0059 0.000 92 95 0.64405 92 96 -0.21711 93 95 -0.18085 5 Singlet-A 5.8528 211.84 0.0021 0.000 92 95 0.21917 92 96 0.64571 93 96 -0.17024 6 Singlet-A 5.9100 209.79 0.0090 0.000 94 97 0.65309 94 98 0.23750 7 Singlet-A 6.0181 206.02 0.0041 0.000 91 95 0.19376 91 96 -0.17531 91 97 0.59733 91 98 0.16953 91 99 -0.17909 8 Singlet-A 6.0402 205.27 0.0004 0.000 92 98 0.11333 93 97 -0.21744 93 98 0.63966 9 Singlet-A 6.1501 201.60 0.0035 0.000 91 95 0.67435 91 97 -0.16437 10 Singlet-A 6.1799 200.63 0.0027 0.000 91 96 0.67867 91 97 0.16727 PT36930.600S Tue Aug 24 00:43:30 2021 GINC-BELVIS16 PAULAPLA 24-Aug-2021 0 Electronic spectrum tetraconazole CONF214 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6541989 RMSD=4.547e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.8690772583 0.7407581339 -3.0349516315 0 -3.1518705599 3.4400415613 1.4604616064 0 2.6267817183 -0.227038356 1.6104581187 0 4.0267532884 -1.1330788812 0.2008741426 0 4.8627818392 1.2999036326 1.0853112053 0 2.9956532415 2.2494999096 0.4048966163 0 2.147897974 -0.1807061944 -0.5902968111 0 -1.496195238 -2.6652652643 -0.1543209869 0 -0.7503671296 -3.3098421782 0.7817765984 0 -2.8347107114 -2.908743801 1.5671260917 0 0.001068013 -0.9906275925 -1.2636247104 0 -0.9151774688 -2.2308800751 -1.413381981 0 1.3136246386 -1.3694615875 -0.5851755385 0 -0.7474731369 0.1438535223 -0.5865124058 0 -1.6327416025 0.963905213 -1.2971887564 0 -0.641976798 0.3801080173 0.7885351336 0 3.1165843778 -0.1133389215 0.3369948945 0 -2.3708730569 1.9749217923 -0.6897887305 0 -1.3664314763 1.3788330155 1.4276781445 0 -2.730887914 -2.4280383233 0.3418597037 0 -2.2276375904 2.1714684956 0.6781738274 0 3.8594067269 1.2272550334 0.1742461107 0 -1.5997082438 -3.4347130017 1.7898951341 0 0.2522291862 -0.678508958 -2.281049834 0 -1.7387981636 -1.9895277524 -2.0851178107 0 -0.3615794911 -3.0701202978 -1.8394912477 0 1.1715051922 -1.728400743 0.4320549231 0 1.8203330658 -2.151494559 -1.1546793663 0 0.0273349093 -0.2242311761 1.3855856471 0 -3.0408488649 2.5920904946 -1.2717990762 0 -1.2631742696 1.5394848487 2.4923988149 0 -3.4973936762 -1.9130660951 -0.216804419 0 4.2724171719 1.3187235393 -0.8326498131 0 -1.319749314 -3.9248527236 2.709750506 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF214/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tetraconazole CONF214 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1150 A 1012 A 1012 1489 1150 94 94 2360.1325318145 34 34 34 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 -0.0430061691 0.000000 5.398188 0.000000 6.536758 6.845641 0.000000 6.981594 8.604222 2.183519 0.000000 7.912467 8.303950 2.758084 2.720400 0.000000 6.146093 6.350091 2.778972 3.542122 2.202468 0.000000 4.791818 6.738173 2.252731 2.250125 3.517167 2.759529 0.000000 4.476390 6.528672 5.104736 5.742536 7.595778 6.681642 4.431989 0.000000 5.676820 7.196441 4.647099 5.281726 7.269755 6.714238 4.480404 1.359418 0.000000 5.952347 6.357597 6.084515 7.217986 8.786140 7.870921 6.076434 2.194148 2.263215 0.000000 3.103665 6.082146 3.967089 4.286163 5.865176 4.716983 2.391280 2.505347 3.182307 4.442292 0.000000 3.517108 6.739520 5.069957 5.313536 7.217667 6.218886 3.776654 1.453102 2.451539 3.609368 1.549245 0.000000 4.536962 6.874344 2.801842 2.834575 4.744740 4.111733 1.452301 3.124073 3.145425 4.920414 1.525324 2.528938 0.000000 2.758468 4.564656 4.043493 5.004375 5.967110 4.407679 2.913508 2.939136 3.714867 4.279377 1.518500 2.520158 2.557000 0.000000 1.767900 4.005451 5.293042 6.218635 6.926834 5.096262 4.012863 3.807318 4.833798 4.964518 2.547677 3.276439 3.825263 1.400445 0.000000 4.031736 4.014255 3.424758 4.942886 5.588959 4.107817 3.162134 3.300449 3.691548 4.028751 2.550252 3.426417 2.961833 1.399179 2.381738 0.000000 6.079172 7.292614 1.369139 1.373611 2.367792 2.366906 1.342670 5.294474 5.036743 6.689202 3.610825 4.878822 2.383046 3.981200 5.136838 3.817612 0.000000 2.697174 2.716636 5.925902 7.168164 7.478796 5.483916 5.007586 4.752170 5.720164 5.399907 3.840557 4.509036 4.977084 2.449266 1.391376 2.778121 5.960479 0.000000 4.535952 2.727169 4.307898 6.074635 6.239114 4.564200 4.342223 4.344455 4.772882 4.534160 3.837644 4.615764 4.334444 2.442386 2.769113 1.389529 4.849082 2.418241 0.000000 4.710291 5.988561 5.929449 6.882043 8.492002 7.394363 5.451786 1.351643 2.212141 1.320278 3.479556 2.533091 4.282296 3.377934 3.923989 3.528279 6.288942 4.536515 4.187244 0.000000 3.995347 1.753698 5.494304 7.089799 7.155378 5.231017 5.127090 4.962061 5.677837 5.193008 4.328575 5.047557 5.164763 2.810968 2.390433 2.394885 5.822152 1.389413 1.389857 4.639163 0.000000 6.584160 7.463832 2.386847 2.366409 1.357232 1.358033 2.344385 6.628887 6.496488 7.991108 4.676885 6.105401 3.714925 4.793314 5.691939 4.621413 1.541254 6.334189 5.376193 7.537987 6.180420 0.000000 6.386413 7.055493 5.308916 6.283278 8.042189 7.439479 5.504401 2.093500 1.324113 1.360699 4.226112 3.489811 4.288792 4.379470 5.373920 4.058674 5.948602 6.000640 4.832788 2.095177 5.749738 7.358410 0.000000 2.661321 6.522979 4.581065 4.540222 6.041829 4.828449 2.588438 3.395168 4.160531 5.414019 1.093460 2.127332 2.116593 2.132403 2.686749 3.367882 3.921493 4.056288 4.539535 4.340449 4.798866 4.761528 5.253468 0.000000 2.893720 6.636877 5.985143 6.261058 8.028252 6.825288 4.540125 2.059964 3.307463 3.922355 2.167899 1.089877 3.457108 2.789240 3.058569 3.882792 5.741207 4.250097 4.881009 2.658337 5.018828 6.840491 4.138071 2.391934 0.000000 4.269013 7.813938 5.377320 5.212743 7.412525 6.678821 4.025752 2.071487 2.660764 4.212774 2.188019 1.091954 2.696638 3.471095 4.264189 4.346173 5.057398 5.550813 5.610464 3.283928 6.106968 6.351323 3.852056 2.508294 1.767695 0.000000 5.230872 6.816304 2.400115 2.925798 4.819014 4.376294 2.096164 2.887590 2.513336 4.327974 2.188507 2.830613 1.088023 2.867977 4.254714 2.803855 2.529979 5.246101 4.133678 3.965640 5.179163 4.003396 3.526309 3.050947 3.856710 3.051308 0.000000 5.050970 7.926351 3.464084 2.782622 5.117246 4.814811 2.076014 3.502005 3.420545 5.445281 2.160835 2.748863 1.092091 3.490711 4.652929 4.030889 2.838915 5.899970 5.411770 4.798929 6.199470 4.164110 4.691892 2.428445 3.682304 2.464464 1.765704 0.000000 4.905990 4.851788 2.609157 4.269062 5.078848 3.986478 2.898757 3.263603 3.238889 3.928215 2.757965 3.570601 2.617249 2.150578 3.371172 1.081514 3.264246 3.859385 2.124658 3.681565 3.365221 4.273047 3.621868 3.701508 4.275661 4.318734 2.116807 3.658160 0.000000 2.812328 2.862970 6.955353 8.123832 8.348239 6.274395 5.922494 5.592361 6.655546 6.193639 4.699914 5.272530 5.926785 3.423895 2.152765 3.859071 6.915313 1.080972 3.400418 5.282203 2.154212 7.181041 6.911817 4.749713 4.831982 6.289785 6.270063 6.793115 4.940356 0.000000 5.617534 2.871269 4.362360 6.354291 6.290042 4.795769 4.908919 4.973867 5.167705 4.807556 4.701860 5.439842 4.957149 3.419566 3.850824 2.152485 5.153628 3.397487 1.081712 4.745550 2.149652 5.631355 5.034820 5.477386 5.799466 6.389570 4.566372 6.035936 2.449723 4.293867 0.000000 4.199542 5.620353 6.609622 7.575990 9.050481 7.737773 5.916915 2.138809 3.239491 2.147773 3.766425 2.863677 4.855626 3.453935 3.594596 3.797731 6.876803 4.075440 4.252284 1.079274 4.369976 8.008561 3.153326 4.454763 2.566924 3.715537 4.717387 5.405060 4.224160 4.649503 4.924594 0.000000 6.549972 8.054713 3.326601 2.672051 2.006853 2.006986 2.611629 7.043379 7.018430 8.610556 4.874758 6.312533 4.005251 5.161415 5.934020 5.259326 2.180555 6.677148 6.075303 8.028946 6.727591 1.092146 7.997172 4.716854 6.974806 6.461393 4.527704 4.261318 5.032097 7.436274 6.461227 8.437635 0.000000 7.421003 7.691493 5.518821 6.532500 8.255942 7.877670 6.077296 3.133784 2.102265 2.152481 5.112920 4.475873 4.931655 5.267563 6.328782 4.762681 6.311788 6.889780 5.456645 3.136666 6.489738 7.732830 1.079235 6.157755 5.187663 4.726971 4.027238 5.285710 4.154834 7.828504 5.468951 4.165831 8.444881 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2331403 0.1603325 0.1285462 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= 1012 RedAO= T EigKep= 1.20D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.44D-07 NBFU= 1008 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= 1134 1134 1134 1134 1134 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65717955307 -2061.73991964089 -0.082740087816 -2061.73964116860 0.000278472292 -2061.74076782679 -0.001126658194 -2061.74081526080 -0.000047434011 -2061.74082206774 -0.000006806942 -2061.74082434826 -0.000002280513 -2061.74082441362 -0.000000065359 -2061.74082444310 -0.000000029487 -2061.74082444406 -0.000000000953 -2061.74082444417 -0.000000000110 -2061.74082444413 0.000000000038 -2061.74082444398 0.000000000148 -2061.74082444 13 2.055057547343e+03 -9.586769865019e+03 3.109881967586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT38130.100S Tue Aug 24 01:10:02 2021 GINC-BELVIS16 PAULAPLA 24-Aug-2021 0 Single Point tetraconazole CONF214 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7408244 RMSD=2.406e-09 Dipole=-0.0181691,-0.3439685,-1.473627 Quadrupole=-4.3773115,-1.3111854,5.6884968,-1.6937656,-0.2849208,3.1682368 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.8690772583 0.7407581339 -3.0349516315 0 -3.1518705599 3.4400415613 1.4604616064 0 2.6267817183 -0.227038356 1.6104581187 0 4.0267532884 -1.1330788812 0.2008741426 0 4.8627818392 1.2999036326 1.0853112053 0 2.9956532415 2.2494999096 0.4048966163 0 2.147897974 -0.1807061944 -0.5902968111 0 -1.496195238 -2.6652652643 -0.1543209869 0 -0.7503671296 -3.3098421782 0.7817765984 0 -2.8347107114 -2.908743801 1.5671260917 0 0.001068013 -0.9906275925 -1.2636247104 0 -0.9151774688 -2.2308800751 -1.413381981 0 1.3136246386 -1.3694615875 -0.5851755385 0 -0.7474731369 0.1438535223 -0.5865124058 0 -1.6327416025 0.963905213 -1.2971887564 0 -0.641976798 0.3801080173 0.7885351336 0 3.1165843778 -0.1133389215 0.3369948945 0 -2.3708730569 1.9749217923 -0.6897887305 0 -1.3664314763 1.3788330155 1.4276781445 0 -2.730887914 -2.4280383233 0.3418597037 0 -2.2276375904 2.1714684956 0.6781738274 0 3.8594067269 1.2272550334 0.1742461107 0 -1.5997082438 -3.4347130017 1.7898951341 0 0.2522291862 -0.678508958 -2.281049834 0 -1.7387981636 -1.9895277524 -2.0851178107 0 -0.3615794911 -3.0701202978 -1.8394912477 0 1.1715051922 -1.728400743 0.4320549231 0 1.8203330658 -2.151494559 -1.1546793663 0 0.0273349093 -0.2242311761 1.3855856471 0 -3.0408488649 2.5920904946 -1.2717990762 0 -1.2631742696 1.5394848487 2.4923988149 0 -3.4973936762 -1.9130660951 -0.216804419 0 4.2724171719 1.3187235393 -0.8326498131 0 -1.319749314 -3.9248527236 2.709750506