Gaussian 16 GINC-VELLON MLEIFERM Optimization CONF3 gas EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 100 100 682 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C19H11F5N2O2)] C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 383.2075159999998 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4368,-1.1233,-.8476;-2.1991,-.6803,-.2206;-3.3536,-1.3762,.1071;-3.5283,-2.7931,-.3536;-4.319,-.788,.9119;-4.1105,.4922,1.3986;-2.9563,1.1944,1.0948;-2.8062,2.1863,1.4932;-2.0101,.5986,.2749;-.7963,1.1703,-.0152;-3.0852,-3.658,.5667;-2.856,-3.0459,-1.4795;-4.8125,-3.0843,-.5785;-4.857,.9526,2.0311;1.8047,4.7573,-.6465;.8154,4.321,-.6448;.6851,2.9738,-.3326;-.6288,2.4763,-.3252;-1.6879,3.1897,-.6079;-1.5322,4.4694,-.917;-2.4383,5.016,-1.1499;-.2974,5.0881,-.9455;-.2067,6.1354,-1.1941;-5.2272,-1.3159,1.1666;1.9597,2.2346,-.034;2.9752,2.8591,.1897;1.8975,.8806,-.0783;5.7584,-2.9939,.5937;4.8471,-2.0311,.4312;5.1729,-.7227,.7165;6.1643,-.4739,1.0683;4.2225,.2753,.5539;4.4843,1.2952,.7787;2.9392,-.0287,.1035;2.6674,-1.3674,-.1777;1.4384,-1.6827,-.6212;3.5885,-2.3767,-.0224;3.3283,-3.401,-.2516;.994,.4751,-.2607; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4732526/Gau-32299.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4732526/" chk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF3/o #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 CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0819 1.3872 1.3845 1.5001 1.3877 1.3384 1.3355 1.3359 1.3854 1.0809 1.3848 1.0813 1.0794 1.3865 1.3727 1.3527 1.0813 1.389 1.3846 1.4049 1.5034 1.3079 1.3256 1.0836 1.3814 1.0803 1.213 1.3561 1.3946 1.007 1.3356 1.3783 1.3818 1.081 1.3877 1.0768 1.3937 1.3946 1.3441 1.3752 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 121.1907 119.3039 119.5013 119.8767 120.2227 119.8312 111.1454 112.279 111.6891 106.8977 107.0418 107.4994 119.3894 120.9437 119.6665 121.126 119.6756 119.1976 120.0557 118.7293 121.2149 121.021 115.4579 123.3272 124.059 118.5284 120.7592 120.7124 115.6176 116.2308 128.1492 117.3157 118.4171 124.2647 118.8035 116.0345 122.8319 121.1335 117.7596 121.307 120.9334 119.5515 116.458 123.9538 127.768 116.6857 115.5459 119.862 118.7575 121.3804 120.1741 119.7732 120.0525 119.3561 120.7771 119.8667 125.9935 117.0038 116.9989 118.0284 123.4533 118.5181 117.615 121.7094 120.6755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 38 3.0905 -179.9433 -176.1679 0.7983 -179.2107 -4.1087 0.0618 175.1638 92.2271 -27.4594 -148.3008 -84.7511 155.5624 34.721 -0.8525 179.3957 176.1151 -3.6366 0.0487 -179.6271 179.8037 0.1279 -179.256 0.7922 0.4213 -179.5305 -0.8479 -175.554 179.2009 4.4948 141.571 -43.453 167.4615 -13.0898 178.9093 -0.5752 -1.0153 179.5003 -179.6118 0.3659 0.3111 -179.7112 -179.4971 1.0896 -0.0851 -179.4984 14.782 -163.0996 -164.6269 17.4915 -179.7876 -0.3803 179.5893 -0.4374 0.4646 -179.5132 -179.5635 0.4587 177.1882 -3.0366 -0.5901 179.1851 9.6493 -171.0816 -170.1281 9.141 0.1777 -179.6537 -179.8677 0.3009 179.8219 -0.2928 -0.1332 179.7522 179.9987 -0.0556 0.167 -179.8873 178.9351 -0.334 -1.1194 179.6114 1.061 -178.819 -179.6027 0.5174 -0.2889 179.8246 179.8318 -0.0548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 710 A 682 A 1096 710 2539.8349743773 39 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= 682 RedAO= T EigKep= 1.21D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.59D-07 NBFU= 678 Berny optimization. local minimum Step number 55 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00135 0.00307 0.00509 0.00794 0.01445 0.01637 0.01660 0.01922 0.02040 0.02139 0.02180 0.02216 0.02232 0.02256 0.02264 0.02276 0.02278 0.02285 0.02290 0.02292 0.02306 0.02309 0.02319 0.02329 0.02351 0.02362 0.02380 0.02408 0.02510 0.02654 0.02888 0.04081 0.04930 0.10651 0.10790 0.14933 0.15200 0.15465 0.15802 0.15934 0.15972 0.15992 0.16004 0.16010 0.16027 0.16120 0.17553 0.20009 0.21417 0.22022 0.22315 0.22613 0.22675 0.23230 0.23847 0.24068 0.24463 0.24817 0.24865 0.24970 0.24996 0.25039 0.25166 0.25345 0.25653 0.26282 0.28216 0.31466 0.32643 0.35436 0.35648 0.35758 0.35830 0.35851 0.35870 0.35875 0.35966 0.35997 0.36116 0.36338 0.39464 0.41623 0.42016 0.43399 0.43668 0.43986 0.44541 0.44877 0.45421 0.46345 0.46614 0.47306 0.47835 0.48047 0.48348 0.48559 0.48965 0.49302 0.49811 0.51589 0.52854 0.54224 0.56334 0.57607 0.57719 0.57915 0.59701 0.60757 0.79033 0.97593 -5.92805815e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.04259 2.62858 2.62433 2.84418 2.63879 2.56612 2.55391 2.55627 2.62799 2.04546 2.63496 2.04692 2.04608 2.62056 2.63564 2.59775 2.04636 2.63860 2.62830 2.66934 2.85704 2.48925 2.52805 2.05109 2.62434 2.04540 2.31169 2.58770 2.65069 1.91430 2.55801 2.61499 2.62205 2.04495 2.63412 2.03747 2.64897 2.64814 2.57134 2.60800 2.04328 2.11437 2.10076 2.06792 2.08690 2.11081 2.08456 1.94745 1.96152 1.95493 1.86183 1.85924 1.87277 2.08472 2.09297 2.10548 2.09977 2.09384 2.08956 2.12185 2.07929 2.08204 2.12380 2.10585 2.05092 2.11281 2.05321 2.12311 2.10686 2.01539 2.02946 2.23833 2.05389 2.05294 2.17627 2.06493 2.02215 2.14373 2.11731 2.05919 2.11684 2.10715 2.09320 2.03421 2.15577 2.22828 2.03243 2.02248 2.08613 2.06741 2.12965 2.08852 2.08594 2.10873 2.10352 2.10445 2.07522 2.19778 2.04025 2.04516 2.05596 2.15671 2.07051 2.04446 2.12716 2.11156 0.05418 -3.13366 -3.10551 -0.01016 3.13500 -0.08616 0.01136 3.07338 1.64901 -0.44152 -2.55148 -1.44704 2.74561 0.63565 0.00225 3.13757 3.09767 -0.05020 0.00480 -3.14153 -3.13047 0.00638 3.13889 -0.00371 0.00202 -3.14058 -0.00452 -3.06895 3.13609 0.07166 1.11805 -2.09988 -3.00694 0.14837 -3.14009 0.00125 -0.00076 3.14058 3.14021 -0.00088 0.00097 -3.14012 -3.12763 -0.00083 0.01425 3.14105 -0.02529 3.11244 3.11601 -0.02945 3.12894 0.00213 3.14144 -0.00188 0.00037 3.14147 3.14015 -0.00194 -3.13492 0.00649 0.00266 -3.13912 -0.02465 3.11806 3.11712 -0.02335 0.00035 3.14134 -3.14155 -0.00055 3.14122 -0.00069 -0.00007 3.14121 3.14103 0.00065 -0.00117 -3.14155 -3.14059 -0.00013 0.00219 -3.14052 -0.00242 3.14004 3.14019 -0.00053 0.00063 -3.14065 -3.14009 0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00006 0.00007 0.00005 0.00006 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00004 0.00003 -0.00003 -0.00004 -0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00016 -0.00015 -0.00016 -0.00014 -0.00013 -0.00014 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00005 0.00005 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00006 0.00007 0.00006 0.00007 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00005 0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.04259 2.62858 2.62432 2.84418 2.63878 2.56611 2.55391 2.55627 2.62800 2.04546 2.63495 2.04692 2.04608 2.62056 2.63566 2.59775 2.04636 2.63859 2.62830 2.66935 2.85704 2.48925 2.52805 2.05109 2.62434 2.04540 2.31169 2.58771 2.65070 1.91430 2.55802 2.61498 2.62204 2.04495 2.63412 2.03747 2.64897 2.64814 2.57135 2.60800 2.04328 2.11436 2.10076 2.06791 2.08688 2.11081 2.08457 1.94745 1.96152 1.95494 1.86182 1.85924 1.87276 2.08472 2.09297 2.10548 2.09977 2.09384 2.08956 2.12185 2.07929 2.08204 2.12380 2.10586 2.05091 2.11280 2.05322 2.12310 2.10687 2.01539 2.02946 2.23833 2.05389 2.05294 2.17626 2.06494 2.02215 2.14372 2.11731 2.05919 2.11684 2.10716 2.09320 2.03421 2.15577 2.22829 2.03243 2.02247 2.08613 2.06741 2.12965 2.08852 2.08594 2.10873 2.10352 2.10445 2.07522 2.19778 2.04025 2.04515 2.05596 2.15671 2.07051 2.04446 2.12716 2.11156 0.05420 -3.13365 -3.10549 -0.01016 3.13500 -0.08616 0.01136 3.07339 1.64884 -0.44167 -2.55164 -1.44719 2.74548 0.63551 0.00226 3.13757 3.09765 -0.05022 0.00480 -3.14153 -3.13047 0.00638 3.13890 -0.00371 0.00203 -3.14057 -0.00452 -3.06895 3.13608 0.07166 1.11809 -2.09983 -3.00698 0.14835 -3.14009 0.00125 -0.00075 3.14058 3.14022 -0.00088 0.00097 -3.14012 -3.12764 -0.00085 0.01425 3.14104 -0.02523 3.11251 3.11606 -0.02938 3.12894 0.00215 3.14144 -0.00187 0.00036 3.14146 3.14015 -0.00194 -3.13490 0.00645 0.00269 -3.13915 -0.02469 3.11803 3.11715 -0.02332 0.00034 3.14134 -3.14155 -0.00055 3.14122 -0.00068 -0.00008 3.14121 3.14103 0.00065 -0.00117 -3.14155 -3.14059 -0.00013 0.00220 -3.14053 -0.00243 3.14003 3.14019 -0.00054 0.00064 -3.14065 -3.14008 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000423 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.552417e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0809 1.391 1.3887 1.5051 1.3964 1.3579 1.3515 1.3527 1.3907 1.0824 1.3944 1.0832 1.0827 1.3867 1.3947 1.3747 1.0829 1.3963 1.3908 1.4126 1.5119 1.3173 1.3378 1.0854 1.3887 1.0824 1.2233 1.3694 1.4027 1.013 1.3536 1.3838 1.3875 1.0821 1.3939 1.0782 1.4018 1.4013 1.3607 1.3801 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 121.1444 120.3645 118.4829 119.5704 120.9405 119.4366 111.5806 112.3867 112.0094 106.6751 106.5265 107.3016 119.4456 119.9185 120.635 120.3082 119.9683 119.723 121.5732 119.1346 119.2922 121.6849 120.6564 117.509 121.0553 117.6405 121.645 120.7143 115.4735 116.2794 128.2471 117.6793 117.6246 124.6909 118.3118 115.8606 122.8264 121.3129 117.9829 121.2862 120.7309 119.9314 116.5518 123.5163 127.6711 116.4496 115.8793 119.5262 118.4539 122.0198 119.6631 119.5157 120.8212 120.5229 120.5759 118.9012 125.9234 116.8976 117.179 117.7978 123.5704 118.6317 117.1392 121.8775 120.9833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 3.1042 -179.5452 -177.9328 -0.5823 179.6222 -4.9367 0.6509 176.092 94.4813 -25.2972 -146.1893 -82.9094 157.3121 36.42 0.1292 179.7697 177.4832 -2.8763 0.275 -179.9964 -179.3628 0.3658 179.8451 -0.2124 0.1158 -179.9417 -0.2591 -175.8377 179.6846 4.1061 64.0594 -120.3142 -172.2852 8.5012 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0387205407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 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3.361863 3.743185 2.057692 2.501901 2.228122 3.881788 4.543980 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 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0.2426412 0.0918757 0.0732150 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= 687 687 687 687 687 MxSgAt= 39 MxSgA2= 39. 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= 682 RedAO= T EigKep= 1.16D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.67D-07 NBFU= 678 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= 682 682 682 682 682 MxSgAt= 39 MxSgA2= 39. 1 -5.67496724e-01 1.57901989e+00 3.17294487e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 6 6 6 6 6 6 1 6 8 9 9 9 1 1 6 6 6 7 6 1 6 1 1 6 8 7 9 6 6 1 6 1 6 6 9 6 1 1 0.000191755 -0.000386278 -0.000317350 0.004522573 -0.003088886 -0.003273712 -0.000307465 0.001550219 -0.000179668 0.001225855 0.012853736 0.002065538 -0.005237864 -0.002457647 0.002136767 -0.003397390 0.002258464 0.003076505 0.000282648 0.004447861 0.003406004 0.001282618 0.000508308 -0.000887551 -0.006210827 -0.003059334 0.000863070 0.009693935 -0.009336362 0.000554127 0.005110290 -0.011343592 0.011434748 0.007565551 -0.002765692 -0.012953338 -0.014726593 -0.004139587 -0.002506554 -0.001141646 0.000586079 0.000937297 0.001601803 -0.000977143 0.000431922 0.004188113 0.004246946 -0.000796421 0.001783671 0.000023092 0.000031560 0.004489079 0.004741013 -0.000322259 -0.011134954 -0.003676326 -0.000494900 -0.004361327 0.007745335 -0.002579856 -0.001437317 0.000885106 -0.000449077 0.001096986 0.004676069 -0.000901933 0.000024249 0.001446786 -0.000400445 -0.000397324 -0.001966331 -0.000829472 -0.009100807 0.002663888 -0.001874130 0.015080839 0.007298250 0.003458831 -0.002413619 -0.006003779 -0.000788523 0.009243078 -0.009601483 0.001488007 -0.005312789 0.005702994 -0.000862368 0.004945156 0.002397756 0.001804343 0.001166145 -0.000914406 0.000258577 0.003491850 0.004684317 0.001991151 -0.001487907 0.001593967 -0.000382472 0.001035675 -0.000341246 0.000312641 0.006431847 -0.000156119 0.002153012 -0.012609480 -0.002675740 -0.003861460 -0.001616481 -0.006104031 -0.001475061 -0.000080839 -0.000204310 -0.000019877 -0.003479084 -0.001111896 -0.000247675 0.015080839 0.004785713 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1490.28779398817 -1490.28779691603 -0.000002927865 -1490.28779683136 0.000000084673 -1490.28779696614 -0.000000134779 -1490.28779696866 -0.000000002522 -1490.28779696952 -0.000000000855 -1490.28779696961 -0.000000000095 -1490.28779696972 -0.000000000105 -1490.28779696946 0.000000000258 -1490.28779697 9 1.484971606172e+03 -8.521946623679e+03 3.034716470937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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) PT243942.100S Tue Feb 7 01:35:41 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.159730 0.080209 -0.849353 0.751023 -0.020588 -0.340371 0.357265 0.141318 -0.167763 -0.026569 -0.056341 -0.116810 -0.101490 0.136059 0.164142 -0.084636 0.846026 -0.836149 0.021382 -0.181044 0.138689 -0.140860 0.136009 0.144376 -0.043893 -0.317544 -0.167035 -0.181422 -0.272905 -0.114619 0.138227 0.182900 0.179152 0.782710 -0.995316 -0.167769 0.337557 0.145905 0.339799 -0.00000 -24.72321 -24.72194 -24.71769 -24.71574 -24.70070 -19.20530 -19.11120 -14.37161 -14.34032 -10.44072 -10.30731 -10.30510 -10.28467 -10.27696 -10.27035 -10.24741 -10.24046 -10.22532 -10.22256 -10.21686 -10.21312 -10.20961 -10.20916 -10.20871 -10.20470 -10.20370 -10.19893 -10.19654 -1.32709 -1.25341 -1.24132 -1.23971 -1.23591 -1.12955 -1.06705 -0.97940 -0.96658 -0.90127 -0.88559 -0.84296 -0.82054 -0.80265 -0.78299 -0.77946 -0.77057 -0.72538 -0.69373 -0.68862 -0.66852 -0.65622 -0.64895 -0.63455 -0.61081 -0.60540 -0.60500 -0.59978 -0.59011 -0.57158 -0.56370 -0.54850 -0.53176 -0.53042 -0.51563 -0.51361 -0.50849 -0.50045 -0.49728 -0.48415 -0.48297 -0.47955 -0.47519 -0.46807 -0.46571 -0.46254 -0.45859 -0.44839 -0.44660 -0.44371 -0.43860 -0.43042 -0.42779 -0.42480 -0.42358 -0.41128 -0.40382 -0.40115 -0.39996 -0.38675 -0.38449 -0.38410 -0.37294 -0.33123 -0.31492 -0.31167 -0.29325 -0.28928 -0.28197 -0.27931 -0.26835 -0.24120 -0.08111 -0.05543 -0.05034 -0.03633 -0.03569 -0.01945 -0.00968 0.00100 0.00581 0.01603 0.01668 0.02069 0.02444 0.02955 0.03183 0.03360 0.03518 0.04008 0.04492 0.04552 0.05457 0.05586 0.06019 0.06447 0.06901 0.07182 0.07318 0.07862 0.08017 0.08444 0.08846 0.09215 0.09667 0.10002 0.10240 0.10593 0.10827 0.11183 0.11504 0.11643 0.12148 0.12492 0.12629 0.12964 0.13096 0.13392 0.13558 0.14029 0.14246 0.14418 0.14511 0.14926 0.15494 0.15616 0.15845 0.15924 0.16503 0.16649 0.16924 0.17175 0.17537 0.17591 0.18137 0.18348 0.18598 0.18796 0.18971 0.19082 0.19740 0.19778 0.19936 0.20221 0.20321 0.20729 0.21051 0.21148 0.21475 0.21521 0.21647 0.21817 0.22332 0.22701 0.22756 0.22970 0.23089 0.23607 0.23724 0.23773 0.24435 0.24632 0.24829 0.25033 0.25336 0.25932 0.26160 0.26539 0.26862 0.27230 0.27778 0.27852 0.27972 0.28165 0.28535 0.28946 0.29053 0.29786 0.29945 0.30149 0.30562 0.30757 0.31040 0.31455 0.31633 0.32438 0.32901 0.33450 0.33909 0.34223 0.34571 0.35185 0.35387 0.35506 0.35979 0.36187 0.36851 0.36909 0.37362 0.37961 0.38005 0.38152 0.38752 0.39316 0.39816 0.39997 0.40373 0.40522 0.41008 0.41223 0.42270 0.43049 0.43621 0.44213 0.45002 0.45338 0.46324 0.46540 0.47436 0.47614 0.48063 0.48476 0.48844 0.49544 0.50684 0.51083 0.51694 0.52062 0.52252 0.52803 0.53485 0.53778 0.53918 0.55029 0.55361 0.56062 0.56131 0.56442 0.57023 0.58232 0.58632 0.59023 0.59480 0.59698 0.60625 0.60836 0.61313 0.61585 0.62040 0.62426 0.63233 0.63629 0.64035 0.64677 0.64965 0.65587 0.66035 0.67139 0.68012 0.68126 0.68769 0.69021 0.69536 0.70330 0.70483 0.70771 0.70849 0.71227 0.71743 0.72134 0.72764 0.73401 0.74416 0.74500 0.74879 0.76487 0.76708 0.78122 0.78597 0.79178 0.79946 0.80273 0.81153 0.82163 0.83174 0.83650 0.84089 0.84919 0.85189 0.85399 0.87597 0.88043 0.88585 0.89303 0.89919 0.90075 0.90637 0.91317 0.91918 0.93034 0.93888 0.94107 0.94766 0.95446 0.96216 0.97044 0.97776 0.98514 0.99061 0.99618 0.99925 1.00559 1.01773 1.02359 1.02798 1.04268 1.05467 1.05615 1.06013 1.06298 1.06502 1.07263 1.07874 1.09006 1.10328 1.11030 1.11432 1.12010 1.12992 1.14085 1.14594 1.15293 1.16191 1.16451 1.19061 1.19263 1.19702 1.22158 1.23995 1.24718 1.25382 1.27118 1.29329 1.30436 1.30744 1.32369 1.34891 1.35602 1.36085 1.37382 1.38906 1.40298 1.40407 1.41211 1.41737 1.42702 1.42908 1.43745 1.44547 1.44635 1.46070 1.46937 1.47924 1.48497 1.48611 1.49111 1.50018 1.50467 1.50921 1.51293 1.51591 1.52042 1.52553 1.52965 1.53171 1.54188 1.54307 1.54948 1.55492 1.56096 1.56769 1.56932 1.57384 1.58331 1.58547 1.58819 1.59361 1.60904 1.62215 1.62975 1.65690 1.66113 1.66762 1.67105 1.68855 1.69544 1.70019 1.70863 1.72016 1.72566 1.73439 1.73991 1.74705 1.75113 1.77992 1.79157 1.79453 1.81013 1.81080 1.83423 1.83984 1.85911 1.86051 1.86764 1.88558 1.89510 1.90054 1.90342 1.91240 1.91545 1.91972 1.93232 1.94018 1.94488 1.95079 1.95687 1.96855 1.97553 1.98465 1.98900 2.00277 2.00354 2.00686 2.01466 2.01722 2.03216 2.03637 2.05168 2.05462 2.06128 2.07065 2.08066 2.09336 2.10605 2.12653 2.13229 2.14383 2.15552 2.16810 2.17819 2.19153 2.21919 2.23406 2.25747 2.26088 2.26563 2.27628 2.30766 2.32953 2.34969 2.35114 2.38677 2.39641 2.41046 2.41275 2.42641 2.43671 2.45623 2.46242 2.47745 2.51207 2.54561 2.56156 2.57699 2.60028 2.62297 2.62641 2.63329 2.67478 2.68066 2.68320 2.69512 2.70306 2.70383 2.70993 2.71574 2.72274 2.73153 2.73213 2.74062 2.74837 2.75268 2.75365 2.75607 2.77119 2.77496 2.77965 2.78712 2.79166 2.81183 2.82578 2.83144 2.83913 2.84664 2.85673 2.86019 2.86458 2.87107 2.87647 2.91541 2.92388 2.92583 2.93248 2.94306 2.96954 2.97528 2.99242 3.01773 3.02604 3.02989 3.05691 3.07189 3.08278 3.09418 3.10257 3.11482 3.16382 3.17127 3.18195 3.21023 3.25274 3.25817 3.28572 3.33341 3.34092 3.35087 3.35167 3.36163 3.38830 3.41666 3.44036 3.48301 3.48970 3.49245 3.50872 3.54008 3.57047 3.60968 3.62027 3.63849 3.67216 3.68011 3.71113 3.71659 3.74397 3.74712 3.75129 3.76303 3.76373 3.76929 3.77489 3.77873 3.78313 3.84318 3.86037 3.88946 3.91377 3.91632 3.92180 3.93900 3.94630 3.95552 3.95680 3.97046 3.97539 3.99873 4.01431 4.08477 4.09600 4.10009 4.11321 4.12028 4.14263 4.14832 4.16759 4.18324 4.19655 4.21358 4.30760 4.44156 4.51145 4.69176 4.81870 4.82480 4.83324 4.86689 4.90702 4.93319 4.94033 5.06073 5.13216 5.13770 5.19447 5.31202 5.51244 5.80903 5.89623 6.31192 6.31382 6.32683 6.35159 6.36298 6.38183 6.39250 6.40894 6.43550 6.46284 6.46872 6.71512 6.72670 6.74396 6.78820 23.49668 23.54165 23.62583 23.67426 23.85536 23.87682 23.89774 23.92225 23.93370 23.94604 23.96285 24.01946 24.03636 24.05510 24.07155 24.08472 24.12204 24.16638 24.16845 35.65711 35.68925 49.94997 50.05334 66.74997 66.76275 66.78519 66.79524 66.81201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.150651 0.346273 -0.459493 0.768668 0.128877 -0.262727 0.686593 0.139010 -1.466562 0.041440 -0.066021 -0.118908 -0.106667 0.140704 0.168972 -0.349009 1.082667 -0.984975 0.113840 -0.127908 0.141933 -0.172777 0.137504 0.148975 -0.083620 -0.322056 -0.204002 -0.188798 -0.293693 -0.214224 0.140974 0.251280 0.186843 1.055304 -0.902955 -0.172213 0.126923 0.147960 0.391213 -0.00000 -3.40761771e-01 5.69623676e-01 9.64983750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8661 1.4478 2.4527 2.9770 -179.4155 -148.1038 -155.7915 -2.9300 -7.2982 -6.5921 -18.3119 12.9998 5.3121 -2.9300 -7.2982 -6.5921 -26.6300 26.7717 -5.0557 -65.6928 25.2656 25.7851 -17.7528 -30.5288 9.1810 19.5994 -12443.3256 -3922.4306 -902.5104 306.0394 -99.7013 -125.0723 -22.6272 86.2284 -11.9471 -2829.7754 -2120.8715 -909.0275 -111.6850 12.7934 34.8947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1490.287797 4.025E-9 1.751E-6 -11.3801566,6.3714663,5.0086903,-2.7268911,-7.8234289,-6.2571653 C01 [X(C19H11F5N2O2)] -0.4718242 0.8269067 0.6821954 -0.000001001 -0.000000235 0.000000471 0.000002005 -0.000000439 0.000000620 -0.000002569 -0.000001180 0.000002787 0.000000264 0.000000105 -0.000001820 0.000000676 -0.000000161 -0.000000769 0.000001463 0.000000157 -0.000000779 0.000000866 0.000000831 -0.000001451 -0.000000045 -0.000000983 0.000000764 -0.000007636 -0.000002809 0.000001664 0.000008791 0.000002215 -0.000000197 -0.000000056 0.000001827 0.000000083 -0.000000880 -0.000001734 0.000001605 0.000000127 -0.000000712 -0.000000593 0.000000262 -0.000000458 0.000000300 -0.000000552 0.000000684 0.000000135 0.000000090 -0.000003045 0.000000055 0.000001689 0.000004039 -0.000000173 -0.000002261 -0.000003740 0.000000806 0.000000216 0.000000120 -0.000000172 0.000001092 0.000003821 -0.000000436 -0.000000310 -0.000000311 0.000000400 -0.000002842 -0.000000261 0.000001060 -0.000000135 0.000000101 0.000000175 0.000000212 0.000000116 0.000000478 0.000001288 0.000004477 0.000000007 -0.000002480 -0.000000602 0.000000294 -0.000001502 -0.000001856 -0.000002637 0.000001838 -0.000001087 -0.000000278 -0.000002270 0.000002056 -0.000000858 -0.000000364 -0.000000405 -0.000000190 0.000000145 0.000000275 -0.000000524 0.000002742 0.000000490 -0.000001243 -0.000000213 -0.000000467 0.000000089 -0.000001676 -0.000001263 0.000001066 0.000003240 0.000001064 0.000000111 -0.000001016 -0.000000910 0.000000185 0.000000156 -0.000000333 -0.000001103 0.000000452 -0.000000019 -0.000000542 0.000000194 0.000000631 0.000000613 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3685,.1183,-1.5886;-2.6435,-.1356,-.5746;-3.7985,-.8616,-.3028;-4.6457,-1.363,-1.4413;-4.1548,-1.1792,1.0095;-3.3434,-.7607,2.0585;-2.1867,-.025,1.8032;-1.5417,.3133,2.6043;-1.8556,.2787,.4913;-.6471,.9382,.2681;-4.324,-2.6382,-1.7794;-4.5,-.617,-2.5587;-5.9621,-1.368,-1.1297;-3.6117,-1.0024,3.0797;1.5834,4.3968,-1.5619;.6328,3.9587,-1.2843;.6512,2.6985,-.6832;-.6134,2.1697,-.3418;-1.7623,2.7791,-.5516;-1.7445,3.9848,-1.1308;-2.7128,4.4504,-1.2848;-.5699,4.6177,-1.516;-.595,5.5941,-1.9825;-5.0592,-1.7417,1.2022;2.0128,2.0735,-.4803;3.0165,2.66,-.8611;2.0398,.8533,.1407;6.2426,-2.4823,1.522;5.2373,-1.6463,1.1716;5.5308,-.4653,.5128;6.5599,-.2212,.2838;4.4954,.3953,.1518;4.7056,1.3199,-.3615;3.1641,.0741,.451;2.9322,-1.1353,1.1198;1.6446,-1.4588,1.418;3.9358,-2.0076,1.4893;3.7091,-2.9312,2.0038;1.1441,.4639,.4095; Gaussian 16 GINC-VELLON MLEIFERM Optimization CONF3 gas EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3685,.1183,-1.5886;-2.6435,-.1356,-.5746;-3.7985,-.8616,-.3028;-4.6457,-1.363,-1.4413;-4.1548,-1.1792,1.0095;-3.3434,-.7607,2.0585;-2.1867,-.025,1.8032;-1.5417,.3133,2.6043;-1.8556,.2787,.4913;-.6471,.9382,.2681;-4.324,-2.6382,-1.7794;-4.5,-.617,-2.5587;-5.9621,-1.368,-1.1297;-3.6117,-1.0024,3.0797;1.5834,4.3968,-1.5619;.6328,3.9587,-1.2843;.6512,2.6985,-.6832;-.6134,2.1697,-.3418;-1.7623,2.7791,-.5516;-1.7445,3.9848,-1.1308;-2.7128,4.4504,-1.2848;-.5699,4.6177,-1.516;-.595,5.5941,-1.9825;-5.0592,-1.7417,1.2022;2.0128,2.0735,-.4803;3.0165,2.66,-.8611;2.0398,.8533,.1407;6.2426,-2.4823,1.522;5.2373,-1.6463,1.1716;5.5308,-.4653,.5128;6.5599,-.2212,.2838;4.4954,.3953,.1518;4.7056,1.3199,-.3615;3.1641,.0741,.451;2.9322,-1.1353,1.1198;1.6446,-1.4588,1.418;3.9358,-2.0076,1.4893;3.7091,-2.9312,2.0038;1.1441,.4639,.4095; Optimization CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0809 1.391 1.3887 1.5051 1.3964 1.3579 1.3515 1.3527 1.3907 1.0824 1.3944 1.0832 1.0827 1.3867 1.3947 1.3747 1.0829 1.3963 1.3908 1.4126 1.5119 1.3173 1.3378 1.0854 1.3887 1.0824 1.2233 1.3694 1.4027 1.013 1.3536 1.3838 1.3875 1.0821 1.3939 1.0782 1.4018 1.4013 1.3607 1.3801 1.0813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 121.1444 120.3645 118.4829 119.5704 120.9405 119.4366 111.5806 112.3867 112.0094 106.6751 106.5265 107.3016 119.4456 119.9185 120.635 120.3082 119.9683 119.723 121.5732 119.1346 119.2922 121.6849 120.6564 117.509 121.0553 117.6405 121.645 120.7143 115.4735 116.2794 128.2471 117.6793 117.6246 124.6909 118.3118 115.8606 122.8264 121.3129 117.9829 121.2862 120.7309 119.9314 116.5518 123.5163 127.6711 116.4496 115.8793 119.5262 118.4539 122.0198 119.6631 119.5157 120.8212 120.5229 120.5759 118.9012 125.9234 116.8976 117.179 117.7978 123.5704 118.6317 117.1392 121.8775 120.9833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 38 3.1042 -179.5452 -177.9328 -0.5823 179.6222 -4.9367 0.6509 176.092 94.4813 -25.2972 -146.1893 -82.9094 157.3121 36.42 0.1292 179.7697 177.4832 -2.8763 0.275 -179.9964 -179.3628 0.3658 179.8451 -0.2124 0.1158 -179.9417 -0.2591 -175.8377 179.6846 4.1061 64.0594 -120.3142 -172.2852 8.5012 -179.9141 0.0714 -0.0437 179.9418 179.9208 -0.0506 0.0556 -179.9157 -179.2001 -0.0475 0.8165 179.9691 -1.4493 178.3294 178.534 -1.6873 179.2753 0.1223 179.9911 -0.1077 0.0213 179.9928 179.9173 -0.1112 -179.6177 0.372 0.1523 -179.8581 -1.4126 178.6517 178.5977 -1.3379 0.02 179.9857 -179.9974 -0.0317 179.9786 -0.0393 -0.0042 179.9779 179.9677 0.0372 -0.067 -179.9974 -179.9427 -0.0072 0.1257 -179.9388 -0.1387 179.9108 179.9198 -0.0306 0.0363 -179.946 -179.9138 0.104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00134 0.00306 0.00343 0.00708 0.00949 0.01104 0.01518 0.01650 0.01695 0.01709 0.01744 0.01764 0.01782 0.01970 0.02006 0.02160 0.02239 0.02290 0.02332 0.02359 0.02471 0.02490 0.02597 0.02672 0.02756 0.02885 0.02931 0.02944 0.03157 0.03243 0.03660 0.04391 0.05103 0.09810 0.10717 0.10879 0.10923 0.11558 0.11784 0.11822 0.11936 0.12050 0.12388 0.12989 0.13063 0.14111 0.16953 0.17630 0.18256 0.18366 0.18553 0.18871 0.19210 0.19319 0.19770 0.20079 0.20269 0.20640 0.21378 0.21850 0.22026 0.22424 0.23324 0.23601 0.24754 0.25158 0.26240 0.28903 0.29767 0.30798 0.31589 0.32862 0.33034 0.34535 0.34916 0.35407 0.35628 0.35786 0.36002 0.36138 0.36179 0.36277 0.36517 0.36567 0.36858 0.37429 0.38443 0.39367 0.39483 0.40836 0.42036 0.42755 0.43371 0.44487 0.44907 0.45732 0.46128 0.47052 0.47186 0.47240 0.47632 0.48225 0.50340 0.51260 0.51554 0.51978 0.57823 0.58301 0.78502 0.80423 Angle between quadratic step and forces= 84.50 degrees. 1 2 0.00030553 0.00000014 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.04259 2.62858 2.62433 2.84418 2.63879 2.56612 2.55391 2.55627 2.62799 2.04546 2.63496 2.04692 2.04608 2.62056 2.63564 2.59775 2.04636 2.63860 2.62830 2.66934 2.85704 2.48925 2.52805 2.05109 2.62434 2.04540 2.31169 2.58770 2.65069 1.91430 2.55801 2.61499 2.62205 2.04495 2.63412 2.03747 2.64897 2.64814 2.57134 2.60800 2.04328 2.11437 2.10076 2.06792 2.08690 2.11081 2.08456 1.94745 1.96152 1.95493 1.86183 1.85924 1.87277 2.08472 2.09297 2.10548 2.09977 2.09384 2.08956 2.12185 2.07929 2.08204 2.12380 2.10585 2.05092 2.11281 2.05321 2.12311 2.10686 2.01539 2.02946 2.23833 2.05389 2.05294 2.17627 2.06493 2.02215 2.14373 2.11731 2.05919 2.11684 2.10715 2.09320 2.03421 2.15577 2.22828 2.03243 2.02248 2.08613 2.06741 2.12965 2.08852 2.08594 2.10873 2.10352 2.10445 2.07522 2.19778 2.04025 2.04516 2.05596 2.15671 2.07051 2.04446 2.12716 2.11156 0.05418 -3.13366 -3.10551 -0.01016 3.13500 -0.08616 0.01136 3.07338 1.64901 -0.44152 -2.55148 -1.44704 2.74561 0.63565 0.00225 3.13757 3.09767 -0.05020 0.00480 -3.14153 -3.13047 0.00638 3.13889 -0.00371 0.00202 -3.14058 -0.00452 -3.06895 3.13609 0.07166 1.11805 -2.09988 -3.00694 0.14837 -3.14009 0.00125 -0.00076 3.14058 3.14021 -0.00088 0.00097 -3.14012 -3.12763 -0.00083 0.01425 3.14105 -0.02529 3.11244 3.11601 -0.02945 3.12894 0.00213 3.14144 -0.00188 0.00037 3.14147 3.14015 -0.00194 -3.13492 0.00649 0.00266 -3.13912 -0.02465 3.11806 3.11712 -0.02335 0.00035 3.14134 -3.14155 -0.00055 3.14122 -0.00069 -0.00007 3.14121 3.14103 0.00065 -0.00117 -3.14155 -3.14059 -0.00013 0.00219 -3.14052 -0.00242 3.14004 3.14019 -0.00053 0.00063 -3.14065 -3.14009 0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00000 0.00007 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -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 0.00000 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 0.00008 0.00001 0.00006 -0.00001 -0.00001 -0.00002 0.00001 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.002262 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.792553e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 682 A 682 1096 710 100 100 2512.0091323765 39 39 39 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 -0.0383827756 0.000000 1.080892 0.000000 2.158326 1.390983 0.000000 2.720646 2.503271 1.505073 0.000000 3.409425 2.425292 1.396388 2.506175 0.000000 3.876097 2.795268 2.406897 3.782490 1.390673 0.000000 3.399644 2.423775 2.780830 4.285256 2.415645 1.394358 0.000000 4.278046 3.394239 3.863295 5.367657 3.405780 2.167372 1.082738 0.000000 2.148138 1.388735 2.388696 3.770260 2.771338 2.397933 1.386739 2.136493 0.000000 2.661292 2.418479 3.673796 4.920024 4.163781 3.655406 2.378021 2.578531 1.394722 0.000000 3.385086 3.246260 2.369107 1.357931 3.151944 4.383572 4.922518 5.972343 4.444887 5.522885 0.000000 2.454690 2.759568 2.375097 1.351470 3.628689 4.762074 4.972756 6.022819 4.134979 5.025415 2.173395 0.000000 3.915814 3.583223 2.370879 1.352718 2.806770 4.170231 4.965736 6.025717 4.711941 5.959982 2.172295 2.178007 0.000000 4.959269 3.878450 3.390623 4.651735 2.147597 1.083185 2.148304 2.498384 3.380102 4.523288 5.176257 5.721014 4.835001 0.000000 5.824332 6.275691 7.628912 8.484761 8.404162 7.998737 6.714907 6.618022 5.744609 4.503924 9.188837 7.946028 9.505413 8.813882 0.000000 4.883476 5.291622 6.620760 7.497162 7.387815 7.018294 5.775119 5.756580 4.784011 3.629180 8.266387 6.993339 8.478748 7.853171 1.082888 0.000000 4.073727 4.347334 5.711281 6.717714 6.403051 5.953119 4.653348 4.615812 3.676787 2.385172 7.377944 6.406647 7.776291 6.784422 2.127247 1.396285 0.000000 2.973701 3.080639 4.397198 5.472536 5.057938 4.669233 3.448686 3.603852 2.411034 1.374670 6.241077 5.271294 6.460993 5.546088 3.357700 2.375183 1.412555 0.000000 2.919323 3.045107 4.178817 5.124717 4.881490 4.673566 3.686185 4.011011 2.710740 2.303069 6.116918 4.801828 5.930489 5.559335 3.851115 2.768497 2.418369 1.317257 0.000000 3.943165 4.253907 5.328418 6.092012 6.087489 5.937003 4.988265 5.241414 4.047079 3.527442 7.137125 5.550557 6.814721 6.788791 3.380855 2.382350 2.755732 2.279552 1.337784 0.000000 4.356348 4.641221 5.510006 6.128335 6.247848 6.223393 5.462756 5.797601 4.614365 4.360483 7.286215 5.522320 6.666009 7.042043 4.305415 3.381498 3.840200 3.240060 2.057775 1.085392 0.000000 4.846093 5.270729 6.474444 7.237881 7.268686 7.028269 5.931800 6.037336 4.950683 4.089926 8.173781 6.628392 8.065569 7.871412 2.165054 1.390837 2.422360 2.715361 2.394268 1.388742 2.161812 0.000000 5.769255 6.245666 7.399949 8.068597 8.215917 8.016621 6.959833 7.058442 5.996825 5.171530 9.039743 7.359278 8.831932 8.845346 2.521073 2.160908 3.409602 3.797141 3.366649 2.153224 2.505937 1.082377 0.000000 4.299828 3.401785 2.151571 2.702332 1.082413 2.153990 3.399911 4.308360 3.853691 5.246120 3.199093 3.965193 2.528393 2.483325 9.457582 8.430675 7.475249 6.119559 5.863738 7.015981 7.073450 8.245334 9.158924 0.000000 4.924043 5.154641 6.512854 7.554373 7.130076 6.570119 5.220528 5.024651 4.373708 2.987256 8.002615 7.346787 8.709966 7.332735 2.598447 2.470769 1.511882 2.631581 3.841070 4.265358 5.350487 3.770396 4.631598 8.209742 0.000000 5.998937 6.319307 7.691402 8.673572 8.346585 7.789294 6.432826 6.188115 5.588964 4.202533 9.099264 8.373711 9.844361 8.536711 2.358266 2.747326 2.372315 3.699479 4.790256 4.949225 6.017448 4.138085 4.786383 9.426010 1.223294 0.000000 4.792013 4.839762 6.101119 7.218796 6.577128 5.938157 4.625903 4.380400 3.953102 2.691236 7.508325 7.226215 8.401070 6.634790 3.957667 3.695047 2.451895 3.000863 4.317792 5.073817 6.128441 4.870893 5.824498 7.632643 1.369353 2.285059 0.000000 9.517813 9.426837 10.333458 11.339706 10.491191 9.754083 8.784655 8.341502 8.617720 7.793545 11.071370 11.641958 12.538993 10.085706 8.862259 8.990581 7.935181 8.492301 9.800946 10.613828 11.667817 10.297987 11.147250 11.330530 6.531093 6.521449 5.540531 0.000000 8.281265 8.212072 9.188866 10.226480 9.405034 8.671709 7.625166 7.200449 7.380825 6.490102 10.055311 10.478051 11.436713 9.075161 7.572378 7.658175 6.584031 7.147195 8.458490 9.260378 10.315327 8.954510 9.817633 10.296973 5.192538 5.254249 4.187416 1.353641 0.000000 8.194771 8.252899 9.373267 10.401225 9.724502 9.012609 7.837013 7.416189 7.423740 6.339991 10.348507 10.491629 11.644655 9.511106 6.597390 6.840385 5.937195 6.739756 8.052749 8.685259 9.764778 8.195759 8.970345 10.688896 4.450585 4.239834 3.750201 2.365056 1.383791 0.000000 9.128868 9.243743 10.394735 11.394951 10.781818 10.075466 8.879756 8.444246 8.432825 7.299635 11.338266 11.426195 12.653530 10.577658 7.035477 7.420292 6.661277 7.587082 8.885798 9.415624 10.500779 8.802720 9.494527 11.754085 5.150299 4.708244 4.648245 2.597330 2.137309 1.082142 0.000000 7.086441 7.195372 8.400897 9.443993 8.833998 8.149726 6.895967 6.516707 6.361072 5.172332 9.524289 9.449267 10.682190 8.732130 5.237164 5.447861 4.558469 5.430617 6.733110 7.311978 8.394314 6.801962 7.582477 9.846852 3.062510 2.888178 2.497939 3.634666 2.399679 1.393917 2.158643 0.000000 7.279549 7.494914 8.779657 9.788313 9.307585 8.658606 7.348402 6.988398 6.697782 5.403077 9.960412 9.660377 11.027865 9.295789 4.544928 4.939887 4.294464 5.386497 6.633138 7.021188 8.104611 6.327648 6.999475 10.352317 2.798806 2.213248 2.752524 4.512904 3.380980 2.152224 2.495954 1.078182 0.000000 5.896710 5.901231 7.065554 8.163306 7.446379 6.754878 5.519937 5.180556 5.024003 3.912196 8.270581 8.262880 9.373649 7.347089 5.023524 4.950608 3.806401 4.392002 5.708848 6.472233 7.530102 6.201286 7.107934 8.454861 2.488036 2.903452 1.402685 4.142352 2.788712 2.428137 3.412681 1.401774 2.142040 0.000000 6.083119 5.912662 6.884918 8.002288 7.088003 6.356499 5.282396 4.931334 5.031657 4.223329 7.957164 8.308966 9.177315 6.832370 6.294024 6.084046 4.811677 5.062720 6.336725 7.290575 8.297483 7.232524 8.206715 8.014861 3.701619 4.281953 2.389508 3.596431 2.361544 2.751313 3.833281 2.392326 3.371499 1.401333 0.000000 5.256609 4.910165 5.739874 6.910395 5.820502 5.077212 4.108963 3.834079 4.016124 3.510004 6.873033 7.367513 8.022541 5.531545 6.570496 6.138018 4.762922 4.621910 5.783233 6.900406 7.823738 7.101871 8.143868 6.713299 4.026925 4.903125 2.670889 4.711596 3.605939 4.111993 5.193977 3.628739 4.500808 2.365102 1.360697 0.000000 7.330562 7.145075 8.021572 9.091048 8.147047 7.407161 6.443226 6.052514 6.305845 5.583236 8.905405 9.459612 10.258501 7.778445 7.473952 7.362024 6.136482 6.441953 7.716589 8.662568 9.674991 8.557347 9.506183 9.003564 4.922679 5.306208 3.687639 2.355277 1.387527 2.424083 3.395564 2.806443 3.884617 2.450963 1.380096 2.357085 0.000000 7.690342 7.403990 8.122086 9.172288 8.117780 7.379132 6.576232 6.201425 6.599736 6.079584 8.884160 9.672740 10.285610 7.646613 8.422101 8.230748 6.947257 7.085564 8.310990 9.348700 10.321962 9.363994 10.348711 8.884851 5.839082 6.320468 4.536546 2.617653 2.163088 3.409157 4.292914 3.887656 4.965815 3.426371 2.147127 2.602498 1.081256 0.000000 4.055853 3.959057 5.166623 6.347068 5.580129 4.935216 3.643603 3.471755 3.006496 1.858302 6.656896 6.468016 7.498182 5.647761 4.421163 3.917087 2.535820 2.561845 3.838025 4.807603 5.799828 4.888680 5.921533 6.631328 2.033964 3.153243 1.013002 5.992670 4.667725 4.485191 5.460384 3.361863 3.743185 2.057692 2.501901 2.228122 3.881788 4.543980 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4958,.2028,-1.0945;-2.5901,-.3478,-.1691;-3.6833,-1.1747,.0678;-4.7194,-1.3624,-1.0076;-3.8056,-1.8767,1.2687;-2.8208,-1.7438,2.2416;-1.7231,-.9124,2.0227;-.9459,-.7919,2.7669;-1.6255,-.225,.8223;-.4715,.5269,.6025;-4.4684,-2.4675,-1.7556;-4.7681,-.3176,-1.8635;-5.9608,-1.5195,-.4936;-2.9071,-2.2845,3.1762;1.4212,4.4688,-.4766;.5318,3.9248,-.184;.6488,2.5466,.007;-.539,1.8827,.386;-1.7037,2.4722,.5624;-1.7816,3.7937,.3697;-2.7596,4.238,.5257;-.6895,4.5656,-.0045;-.7911,5.6332,-.1514;-4.6651,-2.5127,1.4371;2.0217,1.9541,-.2163;2.9462,2.6724,-.5713;2.151,.6088,.0037;6.5139,-2.7836,-.3899;5.467,-1.9299,-.3033;5.6464,-.5959,-.6246;6.6207,-.2478,-.942;4.5682,.283,-.5357;4.6899,1.3257,-.7816;3.3083,-.1734,-.1239;3.1912,-1.5346,.188;1.9742,-1.9908,.5907;4.2396,-2.4286,.1089;4.1018,-3.4715,.3591;1.3143,.1165,.2932; 0.2426412 0.0918757 0.0732150 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= 682 RedAO= T EigKep= 1.16D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.67D-07 NBFU= 678 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= 682 682 682 682 682 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.28779696968 -1490.28779697 1 1.484971605937e+03 -8.521946623004e+03 3.034716470496e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12113 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.68% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.78D-14 1.00D-09 XBig12= 3.50D+02 7.83D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.78D-14 1.00D-09 XBig12= 1.06D+02 2.22D+00. 117 vectors produced by pass 2 Test12= 5.78D-14 1.00D-09 XBig12= 8.78D-01 7.51D-02. 117 vectors produced by pass 3 Test12= 5.78D-14 1.00D-09 XBig12= 4.93D-03 5.84D-03. 117 vectors produced by pass 4 Test12= 5.78D-14 1.00D-09 XBig12= 1.86D-05 2.87D-04. 117 vectors produced by pass 5 Test12= 5.78D-14 1.00D-09 XBig12= 3.35D-08 8.87D-06. 58 vectors produced by pass 6 Test12= 5.78D-14 1.00D-09 XBig12= 5.23D-11 3.69D-07. 3 vectors produced by pass 7 Test12= 5.78D-14 1.00D-09 XBig12= 6.60D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 763 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.777 -13.363 282.950 -15.608 -23.891 165.707 443.954 -2.131 432.873 -25.324 -50.316 273.884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49548.100S Tue Feb 7 03:23:22 2023 -24.72321 -24.72194 -24.71769 -24.71574 -24.70070 -19.20530 -19.11120 -14.37161 -14.34032 -10.44072 -10.30731 -10.30510 -10.28467 -10.27696 -10.27035 -10.24741 -10.24046 -10.22532 -10.22256 -10.21686 -10.21312 -10.20961 -10.20916 -10.20871 -10.20470 -10.20370 -10.19893 -10.19654 -1.32709 -1.25341 -1.24132 -1.23971 -1.23591 -1.12955 -1.06705 -0.97940 -0.96658 -0.90127 -0.88559 -0.84296 -0.82054 -0.80265 -0.78299 -0.77946 -0.77057 -0.72538 -0.69373 -0.68862 -0.66852 -0.65622 -0.64895 -0.63455 -0.61081 -0.60540 -0.60500 -0.59978 -0.59011 -0.57158 -0.56370 -0.54850 -0.53176 -0.53042 -0.51563 -0.51361 -0.50849 -0.50045 -0.49728 -0.48415 -0.48297 -0.47955 -0.47519 -0.46807 -0.46571 -0.46254 -0.45859 -0.44839 -0.44660 -0.44371 -0.43860 -0.43042 -0.42779 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.150651 0.346273 -0.459493 0.768668 0.128877 -0.262727 0.686593 0.139010 -1.466562 0.041440 -0.066021 -0.118908 -0.106667 0.140704 0.168971 -0.349009 1.082667 -0.984976 0.113840 -0.127907 0.141933 -0.172777 0.137504 0.148975 -0.083620 -0.322056 -0.204002 -0.188798 -0.293692 -0.214224 0.140974 0.251280 0.186843 1.055304 -0.902955 -0.172213 0.126923 0.147960 0.391213 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 13 16 17 18 19 20 22 25 26 27 28 29 30 32 34 35 36 37 C C C C C C C O F F F C C C N C C C O N F C C C C C F C 0.496924 -0.459493 0.768668 0.277852 -0.122023 0.825603 -1.466562 0.041440 -0.066021 -0.118908 -0.106667 -0.180038 1.082667 -0.984976 0.113840 0.014026 -0.035272 -0.083620 -0.322056 0.187212 -0.188798 -0.293692 -0.073250 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1490.287797 5.969E-9 1.754E-6 0.2687155 0.2915948 -1489.9962022 -1489.995258 -1490.0772563 -11.3801636,6.371474,5.0086896,-2.7268926,-7.8234216,-6.2571676 C01 [X(C19H11F5N2O2)] -0.471824 0.8269073 0.6821944 0.1001225 -0.0088406 0.0237831 0.0012976 0.1241012 0.0341958 0.0585418 0.041697 0.0360239 -0.2281307 -0.1558056 0.134012 -0.0755355 -0.0981834 0.0205227 -0.1296003 -0.0888824 -0.0328004 -0.128595 0.0083577 -0.128414 0.0693631 -0.0873602 -0.0201015 -0.1593269 -0.0955204 -0.1147399 1.8961809 0.136217 0.2214888 0.2139342 1.7211751 0.2005605 0.4095986 0.2814516 1.786732 -0.034392 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Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3685,.1183,-1.5886;-2.6435,-.1356,-.5746;-3.7985,-.8616,-.3028;-4.6457,-1.363,-1.4413;-4.1548,-1.1792,1.0095;-3.3434,-.7607,2.0585;-2.1867,-.025,1.8032;-1.5417,.3133,2.6043;-1.8556,.2787,.4913;-.6471,.9382,.2681;-4.324,-2.6382,-1.7794;-4.5,-.617,-2.5587;-5.9621,-1.368,-1.1297;-3.6117,-1.0024,3.0797;1.5834,4.3968,-1.5619;.6328,3.9587,-1.2843;.6512,2.6985,-.6832;-.6134,2.1697,-.3418;-1.7623,2.7791,-.5516;-1.7445,3.9848,-1.1308;-2.7128,4.4504,-1.2848;-.5699,4.6177,-1.516;-.595,5.5941,-1.9825;-5.0592,-1.7417,1.2022;2.0128,2.0735,-.4803;3.0165,2.66,-.8611;2.0398,.8533,.1407;6.2426,-2.4823,1.522;5.2373,-1.6463,1.1716;5.5308,-.4653,.5128;6.5599,-.2212,.2838;4.4954,.3953,.1518;4.7056,1.3199,-.3615;3.1641,.0741,.451;2.9322,-1.1353,1.1198;1.6446,-1.4588,1.418;3.9358,-2.0076,1.4893;3.7091,-2.9312,2.0038;1.1441,.4639,.4095; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF #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 CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 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0.2426412 0.0918757 0.0732150 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= 682 RedAO= T EigKep= 1.16D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.67D-07 NBFU= 678 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= 682 682 682 682 682 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.28779696976 -1490.28779697 1 1.484971605670e+03 -8.521946622116e+03 3.034716469875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.11030 1.11432 1.12010 1.12992 1.14085 1.14594 1.15293 1.16191 1.16451 1.19061 1.19263 1.19702 1.22158 1.23995 1.24718 1.25382 1.27118 1.29329 1.30436 1.30744 1.32369 1.34891 1.35602 1.36085 1.37382 1.38906 1.40298 1.40407 1.41211 1.41737 1.42702 1.42908 1.43745 1.44547 1.44635 1.46070 1.46937 1.47924 1.48497 1.48611 1.49111 1.50018 1.50467 1.50921 1.51293 1.51591 1.52042 1.52553 1.52965 1.53171 1.54188 1.54307 1.54948 1.55492 1.56096 1.56769 1.56932 1.57384 1.58331 1.58547 1.58819 1.59361 1.60904 1.62215 1.62975 1.65690 1.66113 1.66762 1.67105 1.68855 1.69544 1.70019 1.70863 1.72016 1.72566 1.73439 1.73991 1.74705 1.75113 1.77992 1.79157 1.79453 1.81013 1.81080 1.83423 1.83984 1.85911 1.86051 1.86764 1.88558 1.89510 1.90054 1.90342 1.91240 1.91545 1.91972 1.93232 1.94018 1.94488 1.95079 1.95687 1.96855 1.97553 1.98465 1.98900 2.00277 2.00354 2.00686 2.01466 2.01722 2.03216 2.03637 2.05168 2.05462 2.06128 2.07065 2.08066 2.09336 2.10605 2.12653 2.13229 2.14383 2.15552 2.16810 2.17819 2.19153 2.21919 2.23406 2.25747 2.26088 2.26563 2.27628 2.30766 2.32953 2.34969 2.35114 2.38677 2.39641 2.41046 2.41275 2.42641 2.43671 2.45623 2.46242 2.47745 2.51207 2.54561 2.56156 2.57699 2.60028 2.62297 2.62641 2.63329 2.67478 2.68066 2.68320 2.69512 2.70306 2.70383 2.70993 2.71574 2.72274 2.73153 2.73213 2.74062 2.74837 2.75268 2.75365 2.75607 2.77119 2.77496 2.77965 2.78712 2.79166 2.81183 2.82578 2.83144 2.83913 2.84664 2.85673 2.86019 2.86458 2.87107 2.87647 2.91541 2.92388 2.92583 2.93248 2.94306 2.96954 2.97528 2.99242 3.01773 3.02604 3.02989 3.05691 3.07189 3.08278 3.09418 3.10257 3.11482 3.16382 3.17127 3.18195 3.21023 3.25274 3.25817 3.28572 3.33341 3.34092 3.35087 3.35167 3.36163 3.38830 3.41666 3.44036 3.48301 3.48970 3.49245 3.50872 3.54008 3.57047 3.60968 3.62027 3.63849 3.67216 3.68011 3.71113 3.71659 3.74397 3.74712 3.75129 3.76303 3.76373 3.76929 3.77489 3.77873 3.78313 3.84318 3.86037 3.88946 3.91377 3.91632 3.92180 3.93900 3.94630 3.95552 3.95680 3.97046 3.97539 3.99873 4.01431 4.08477 4.09600 4.10009 4.11321 4.12028 4.14263 4.14832 4.16759 4.18324 4.19655 4.21358 4.30760 4.44156 4.51145 4.69176 4.81870 4.82480 4.83324 4.86689 4.90702 4.93319 4.94033 5.06073 5.13216 5.13770 5.19447 5.31202 5.51244 5.80903 5.89623 6.31192 6.31382 6.32683 6.35159 6.36298 6.38183 6.39250 6.40894 6.43550 6.46284 6.46872 6.71512 6.72670 6.74396 6.78820 23.49668 23.54165 23.62583 23.67426 23.85536 23.87682 23.89774 23.92225 23.93370 23.94604 23.96285 24.01946 24.03636 24.05510 24.07155 24.08472 24.12204 24.16638 24.16845 35.65711 35.68925 49.94997 50.05334 66.74997 66.76275 66.78519 66.79524 66.81201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.150652 0.346273 -0.459493 0.768668 0.128877 -0.262727 0.686593 0.139010 -1.466562 0.041440 -0.066021 -0.118908 -0.106667 0.140704 0.168972 -0.349010 1.082667 -0.984975 0.113840 -0.127908 0.141933 -0.172777 0.137505 0.148975 -0.083620 -0.322056 -0.204002 -0.188798 -0.293693 -0.214224 0.140974 0.251280 0.186843 1.055304 -0.902955 -0.172213 0.126923 0.147960 0.391213 -0.00000 -0.8661 1.4478 2.4527 2.9770 -179.4155 -148.1038 -155.7915 -2.9300 -7.2982 -6.5921 -18.3119 12.9998 5.3121 -2.9300 -7.2982 -6.5921 -26.6300 26.7716 -5.0557 -65.6928 25.2657 25.7851 -17.7528 -30.5289 9.1810 19.5994 -12443.3256 -3922.4309 -902.5104 306.0394 -99.7013 -125.0723 -22.6272 86.2284 -11.9471 -2829.7754 -2120.8715 -909.0275 -111.6851 12.7934 34.8947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON MLEIFERM 2023-02-07T00:00:00.000 0 Wavefunction CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.287797 RMSD=6.876e-09 Dipole=-0.4718242,0.8269062,0.6821965 Quadrupole=-11.3801519,6.3714591,5.0086929,-2.7268897,-7.8234334,-6.2571623 PG=C01[X(C19H11F5N2O2)] 0 -2.3684793989 0.118335365 -1.5885604669 0 -2.6435484552 -0.1356221711 -0.5745736213 0 -3.7985411634 -0.8615558115 -0.3028278393 0 -4.6457410095 -1.3629823461 -1.4412782636 0 -4.1547759634 -1.1792153819 1.0094554755 0 -3.3434030244 -0.7606812988 2.0584907797 0 -2.1867467919 -0.0250145095 1.8031948923 0 -1.5416831799 0.3132831483 2.6043000059 0 -1.8555812736 0.2786966609 0.4912751676 0 -0.6470918588 0.938228376 0.2680700763 0 -4.3239824544 -2.6381859423 -1.7793654411 0 -4.5000342679 -0.6169948527 -2.5587499118 0 -5.9620776022 -1.3679698971 -1.1297015593 0 -3.6116502032 -1.0024480258 3.0797070255 0 1.5833780562 4.3967650475 -1.5619195695 0 0.632779499 3.9586731908 -1.2842799774 0 0.6511710868 2.6985142965 -0.6832194987 0 -0.6134053399 2.1697377547 -0.3418206762 0 -1.7622660809 2.7790800764 -0.5515508723 0 -1.7444796155 3.9848130049 -1.130825215 0 -2.7127716487 4.4504181301 -1.2847670605 0 -0.5698826983 4.6177132447 -1.5160045223 0 -0.5950046093 5.5940937352 -1.9824688884 0 -5.0592291878 -1.7417247956 1.202238748 0 2.0127673827 2.0734855541 -0.4802881111 0 3.0164969554 2.6599909785 -0.8610600055 0 2.0397879404 0.8533347221 0.1407016256 0 6.2425517219 -2.4822571578 1.5220382263 0 5.2372552437 -1.6462528952 1.1715819813 0 5.5307570871 -0.4652553986 0.5128107362 0 6.5598547456 -0.2212322784 0.2838105724 0 4.4953527449 0.3953182525 0.1517640736 0 4.7055897944 1.3198858944 -0.3615116713 0 3.1640932582 0.07412461 0.4510161773 0 2.9322316457 -1.1352991878 1.1197969514 0 1.6446335891 -1.4588001045 1.4180163505 0 3.9358288662 -2.0076110573 1.4892945605 0 3.7090806985 -2.9311818523 2.003801717 0 1.1440886951 0.4639423698 0.4095298354 Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3685,.1183,-1.5886;-2.6435,-.1356,-.5746;-3.7985,-.8616,-.3028;-4.6457,-1.363,-1.4413;-4.1548,-1.1792,1.0095;-3.3434,-.7607,2.0585;-2.1867,-.025,1.8032;-1.5417,.3133,2.6043;-1.8556,.2787,.4913;-.6471,.9382,.2681;-4.324,-2.6382,-1.7794;-4.5,-.617,-2.5587;-5.9621,-1.368,-1.1297;-3.6117,-1.0024,3.0797;1.5834,4.3968,-1.5619;.6328,3.9587,-1.2843;.6512,2.6985,-.6832;-.6134,2.1697,-.3418;-1.7623,2.7791,-.5516;-1.7445,3.9848,-1.1308;-2.7128,4.4504,-1.2848;-.5699,4.6177,-1.516;-.595,5.5941,-1.9825;-5.0592,-1.7417,1.2022;2.0128,2.0735,-.4803;3.0165,2.66,-.8611;2.0398,.8533,.1407;6.2426,-2.4823,1.522;5.2373,-1.6463,1.1716;5.5308,-.4653,.5128;6.5599,-.2212,.2838;4.4954,.3953,.1518;4.7056,1.3199,-.3615;3.1641,.0741,.451;2.9322,-1.1353,1.1198;1.6446,-1.4588,1.418;3.9358,-2.0076,1.4893;3.7091,-2.9312,2.0038;1.1441,.4639,.4095; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF #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 CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 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 710 A 682 A 682 1096 710 100 100 2512.0091323765 39 39 39 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 -0.0383827756 0.000000 1.080892 0.000000 2.158326 1.390983 0.000000 2.720646 2.503271 1.505073 0.000000 3.409425 2.425292 1.396388 2.506175 0.000000 3.876097 2.795268 2.406897 3.782490 1.390673 0.000000 3.399644 2.423775 2.780830 4.285256 2.415645 1.394358 0.000000 4.278046 3.394239 3.863295 5.367657 3.405780 2.167372 1.082738 0.000000 2.148138 1.388735 2.388696 3.770260 2.771338 2.397933 1.386739 2.136493 0.000000 2.661292 2.418479 3.673796 4.920024 4.163781 3.655406 2.378021 2.578531 1.394722 0.000000 3.385086 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3.357700 2.375183 1.412555 0.000000 2.919323 3.045107 4.178817 5.124717 4.881490 4.673566 3.686185 4.011011 2.710740 2.303069 6.116918 4.801828 5.930489 5.559335 3.851115 2.768497 2.418369 1.317257 0.000000 3.943165 4.253907 5.328418 6.092012 6.087489 5.937003 4.988265 5.241414 4.047079 3.527442 7.137125 5.550557 6.814721 6.788791 3.380855 2.382350 2.755732 2.279552 1.337784 0.000000 4.356348 4.641221 5.510006 6.128335 6.247848 6.223393 5.462756 5.797601 4.614365 4.360483 7.286215 5.522320 6.666009 7.042043 4.305415 3.381498 3.840200 3.240060 2.057775 1.085392 0.000000 4.846093 5.270729 6.474444 7.237881 7.268686 7.028269 5.931800 6.037336 4.950683 4.089926 8.173781 6.628392 8.065569 7.871412 2.165054 1.390837 2.422360 2.715361 2.394268 1.388742 2.161812 0.000000 5.769255 6.245666 7.399949 8.068597 8.215917 8.016621 6.959833 7.058442 5.996825 5.171530 9.039743 7.359278 8.831932 8.845346 2.521073 2.160908 3.409602 3.797141 3.366649 2.153224 2.505937 1.082377 0.000000 4.299828 3.401785 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0.2426412 0.0918757 0.0732150 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= 682 RedAO= T EigKep= 1.16D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.67D-07 NBFU= 678 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= 682 682 682 682 682 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.28779696976 -1490.28779696944 0.000000000314 -1490.28779697 2 1.484971606185e+03 -8.521946622298e+03 3.034716469542e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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 3.9310 315.40 0.2886 0.000 100 101 0.70369 -1490.14333462 2 Singlet-A 4.2863 289.25 0.0027 0.000 96 101 -0.15559 97 101 0.59735 98 101 0.14910 99 101 -0.27905 3 Singlet-A 4.5077 275.05 0.0573 0.000 96 101 -0.14305 97 101 0.23814 99 101 0.61636 4 Singlet-A 4.6030 269.36 0.0045 0.000 100 102 0.67636 100 103 -0.17852 5 Singlet-A 4.6911 264.30 0.0199 0.000 98 101 0.16294 100 102 0.17307 100 103 0.63455 100 104 -0.15055 6 Singlet-A 4.7138 263.02 0.0049 0.000 97 101 -0.11486 98 101 0.46720 98 106 0.13359 100 103 -0.22595 100 104 -0.24422 100 105 0.35555 7 Singlet-A 4.9312 251.43 0.0570 0.000 94 101 0.37806 95 101 0.10759 96 101 0.51224 97 101 0.16188 8 Singlet-A 5.0558 245.23 0.0289 0.000 95 102 -0.10139 95 103 0.21837 95 104 0.13679 99 102 0.59829 99 103 0.13655 9 Singlet-A 5.0845 243.85 0.0216 0.000 98 101 0.15064 100 104 0.60983 100 105 0.28334 10 Singlet-A 5.1027 242.98 0.0413 0.000 97 101 0.12108 98 101 -0.44061 98 106 0.16080 100 104 -0.10123 100 105 0.48233 PT20798.300S Tue Feb 7 04:07:24 2023 -24.72321 -24.72194 -24.71769 -24.71574 -24.70070 -19.20530 -19.11120 -14.37161 -14.34032 -10.44072 -10.30731 -10.30510 -10.28467 -10.27696 -10.27035 -10.24741 -10.24046 -10.22532 -10.22256 -10.21686 -10.21312 -10.20961 -10.20916 -10.20871 -10.20470 -10.20370 -10.19893 -10.19654 -1.32709 -1.25341 -1.24132 -1.23971 -1.23591 -1.12955 -1.06705 -0.97940 -0.96658 -0.90127 -0.88559 -0.84296 -0.82054 -0.80265 -0.78299 -0.77946 -0.77057 -0.72538 -0.69373 -0.68862 -0.66852 -0.65622 -0.64895 -0.63455 -0.61081 -0.60540 -0.60500 -0.59978 -0.59011 -0.57158 -0.56370 -0.54850 -0.53176 -0.53042 -0.51563 -0.51361 -0.50849 -0.50045 -0.49728 -0.48415 -0.48297 -0.47955 -0.47519 -0.46807 -0.46571 -0.46254 -0.45859 -0.44839 -0.44660 -0.44371 -0.43860 -0.43042 -0.42779 -0.42480 -0.42358 -0.41128 -0.40382 -0.40115 -0.39996 -0.38675 -0.38449 -0.38410 -0.37294 -0.33123 -0.31492 -0.31167 -0.29325 -0.28928 -0.28197 -0.27931 -0.26835 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1.06502 1.07263 1.07874 1.09006 1.10328 1.11030 1.11432 1.12010 1.12992 1.14085 1.14594 1.15293 1.16191 1.16451 1.19061 1.19263 1.19702 1.22158 1.23995 1.24718 1.25382 1.27118 1.29329 1.30436 1.30744 1.32369 1.34891 1.35602 1.36085 1.37382 1.38906 1.40298 1.40407 1.41211 1.41737 1.42702 1.42908 1.43745 1.44547 1.44635 1.46070 1.46937 1.47924 1.48497 1.48611 1.49111 1.50018 1.50467 1.50921 1.51293 1.51591 1.52042 1.52553 1.52965 1.53171 1.54188 1.54307 1.54948 1.55492 1.56096 1.56769 1.56932 1.57384 1.58331 1.58547 1.58819 1.59361 1.60904 1.62215 1.62975 1.65690 1.66113 1.66762 1.67105 1.68855 1.69544 1.70019 1.70863 1.72016 1.72566 1.73439 1.73991 1.74705 1.75113 1.77992 1.79157 1.79453 1.81013 1.81080 1.83423 1.83984 1.85911 1.86051 1.86764 1.88558 1.89510 1.90054 1.90342 1.91240 1.91545 1.91972 1.93232 1.94018 1.94488 1.95079 1.95687 1.96855 1.97553 1.98465 1.98900 2.00277 2.00354 2.00686 2.01466 2.01722 2.03216 2.03637 2.05168 2.05462 2.06128 2.07065 2.08066 2.09336 2.10605 2.12653 2.13229 2.14383 2.15552 2.16810 2.17819 2.19153 2.21919 2.23406 2.25747 2.26088 2.26563 2.27628 2.30766 2.32953 2.34969 2.35114 2.38677 2.39641 2.41046 2.41275 2.42641 2.43671 2.45623 2.46242 2.47745 2.51207 2.54561 2.56156 2.57699 2.60028 2.62297 2.62641 2.63329 2.67478 2.68066 2.68320 2.69512 2.70306 2.70383 2.70993 2.71574 2.72274 2.73153 2.73213 2.74062 2.74837 2.75268 2.75365 2.75607 2.77119 2.77496 2.77965 2.78712 2.79166 2.81183 2.82578 2.83144 2.83913 2.84664 2.85673 2.86019 2.86458 2.87107 2.87647 2.91541 2.92388 2.92583 2.93248 2.94306 2.96954 2.97528 2.99242 3.01773 3.02604 3.02989 3.05691 3.07189 3.08278 3.09418 3.10257 3.11482 3.16382 3.17127 3.18195 3.21023 3.25274 3.25817 3.28572 3.33341 3.34092 3.35087 3.35167 3.36163 3.38830 3.41666 3.44036 3.48301 3.48970 3.49245 3.50872 3.54008 3.57047 3.60968 3.62027 3.63849 3.67216 3.68011 3.71113 3.71659 3.74397 3.74712 3.75129 3.76303 3.76373 3.76929 3.77489 3.77873 3.78313 3.84318 3.86037 3.88946 3.91377 3.91632 3.92180 3.93900 3.94630 3.95552 3.95680 3.97046 3.97539 3.99873 4.01431 4.08477 4.09600 4.10009 4.11321 4.12028 4.14263 4.14832 4.16759 4.18324 4.19655 4.21358 4.30760 4.44156 4.51145 4.69176 4.81870 4.82480 4.83324 4.86689 4.90702 4.93319 4.94033 5.06073 5.13216 5.13770 5.19447 5.31202 5.51244 5.80903 5.89623 6.31192 6.31382 6.32683 6.35159 6.36298 6.38183 6.39250 6.40894 6.43550 6.46284 6.46872 6.71512 6.72670 6.74396 6.78820 23.49668 23.54165 23.62583 23.67426 23.85536 23.87682 23.89774 23.92225 23.93370 23.94604 23.96285 24.01946 24.03636 24.05510 24.07155 24.08472 24.12204 24.16638 24.16845 35.65711 35.68925 49.94997 50.05334 66.74997 66.76275 66.78519 66.79524 66.81201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.150651 0.346273 -0.459493 0.768668 0.128877 -0.262727 0.686593 0.139010 -1.466562 0.041440 -0.066021 -0.118908 -0.106667 0.140704 0.168972 -0.349009 1.082667 -0.984975 0.113840 -0.127908 0.141933 -0.172777 0.137504 0.148975 -0.083620 -0.322056 -0.204002 -0.188798 -0.293693 -0.214224 0.140974 0.251280 0.186843 1.055304 -0.902955 -0.172213 0.126923 0.147960 0.391213 -0.00000 -0.8661 1.4478 2.4527 2.9770 -179.4155 -148.1038 -155.7915 -2.9300 -7.2982 -6.5921 -18.3119 12.9998 5.3121 -2.9300 -7.2982 -6.5921 -26.6300 26.7718 -5.0557 -65.6928 25.2656 25.7851 -17.7528 -30.5288 9.1810 19.5994 -12443.3257 -3922.4305 -902.5104 306.0394 -99.7013 -125.0723 -22.6272 86.2284 -11.9471 -2829.7754 -2120.8715 -909.0275 -111.6850 12.7934 34.8947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON MLEIFERM 2023-02-07T00:00:00.000 0 Electronic spectrum CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.287797 RMSD=3.421e-09 PG=C01 [X(C19H11F5N2O2)] 0 -2.3684793989 0.118335365 -1.5885604669 0 -2.6435484552 -0.1356221711 -0.5745736213 0 -3.7985411634 -0.8615558115 -0.3028278393 0 -4.6457410095 -1.3629823461 -1.4412782636 0 -4.1547759634 -1.1792153819 1.0094554755 0 -3.3434030244 -0.7606812988 2.0584907797 0 -2.1867467919 -0.0250145095 1.8031948923 0 -1.5416831799 0.3132831483 2.6043000059 0 -1.8555812736 0.2786966609 0.4912751676 0 -0.6470918588 0.938228376 0.2680700763 0 -4.3239824544 -2.6381859423 -1.7793654411 0 -4.5000342679 -0.6169948527 -2.5587499118 0 -5.9620776022 -1.3679698971 -1.1297015593 0 -3.6116502032 -1.0024480258 3.0797070255 0 1.5833780562 4.3967650475 -1.5619195695 0 0.632779499 3.9586731908 -1.2842799774 0 0.6511710868 2.6985142965 -0.6832194987 0 -0.6134053399 2.1697377547 -0.3418206762 0 -1.7622660809 2.7790800764 -0.5515508723 0 -1.7444796155 3.9848130049 -1.130825215 0 -2.7127716487 4.4504181301 -1.2847670605 0 -0.5698826983 4.6177132447 -1.5160045223 0 -0.5950046093 5.5940937352 -1.9824688884 0 -5.0592291878 -1.7417247956 1.202238748 0 2.0127673827 2.0734855541 -0.4802881111 0 3.0164969554 2.6599909785 -0.8610600055 0 2.0397879404 0.8533347221 0.1407016256 0 6.2425517219 -2.4822571578 1.5220382263 0 5.2372552437 -1.6462528952 1.1715819813 0 5.5307570871 -0.4652553986 0.5128107362 0 6.5598547456 -0.2212322784 0.2838105724 0 4.4953527449 0.3953182525 0.1517640736 0 4.7055897944 1.3198858944 -0.3615116713 0 3.1640932582 0.07412461 0.4510161773 0 2.9322316457 -1.1352991878 1.1197969514 0 1.6446335891 -1.4588001045 1.4180163505 0 3.9358288662 -2.0076110573 1.4892945605 0 3.7090806985 -2.9311818523 2.003801717 0 1.1440886951 0.4639423698 0.4095298354 Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3685,.1183,-1.5886;-2.6435,-.1356,-.5746;-3.7985,-.8616,-.3028;-4.6457,-1.363,-1.4413;-4.1548,-1.1792,1.0095;-3.3434,-.7607,2.0585;-2.1867,-.025,1.8032;-1.5417,.3133,2.6043;-1.8556,.2787,.4913;-.6471,.9382,.2681;-4.324,-2.6382,-1.7794;-4.5,-.617,-2.5587;-5.9621,-1.368,-1.1297;-3.6117,-1.0024,3.0797;1.5834,4.3968,-1.5619;.6328,3.9587,-1.2843;.6512,2.6985,-.6832;-.6134,2.1697,-.3418;-1.7623,2.7791,-.5516;-1.7445,3.9848,-1.1308;-2.7128,4.4504,-1.2848;-.5699,4.6177,-1.516;-.595,5.5941,-1.9825;-5.0592,-1.7417,1.2022;2.0128,2.0735,-.4803;3.0165,2.66,-.8611;2.0398,.8533,.1407;6.2426,-2.4823,1.522;5.2373,-1.6463,1.1716;5.5308,-.4653,.5128;6.5599,-.2212,.2838;4.4954,.3953,.1518;4.7056,1.3199,-.3615;3.1641,.0741,.451;2.9322,-1.1353,1.1198;1.6446,-1.4588,1.418;3.9358,-2.0076,1.4893;3.7091,-2.9312,2.0038;1.1441,.4639,.4095; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF #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 CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 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 1359 A 1191 A 1191 1745 1359 100 100 2512.0091323765 39 39 39 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 -0.0383827756 0.000000 1.080892 0.000000 2.158326 1.390983 0.000000 2.720646 2.503271 1.505073 0.000000 3.409425 2.425292 1.396388 2.506175 0.000000 3.876097 2.795268 2.406897 3.782490 1.390673 0.000000 3.399644 2.423775 2.780830 4.285256 2.415645 1.394358 0.000000 4.278046 3.394239 3.863295 5.367657 3.405780 2.167372 1.082738 0.000000 2.148138 1.388735 2.388696 3.770260 2.771338 2.397933 1.386739 2.136493 0.000000 2.661292 2.418479 3.673796 4.920024 4.163781 3.655406 2.378021 2.578531 1.394722 0.000000 3.385086 3.246260 2.369107 1.357931 3.151944 4.383572 4.922518 5.972343 4.444887 5.522885 0.000000 2.454690 2.759568 2.375097 1.351470 3.628689 4.762074 4.972756 6.022819 4.134979 5.025415 2.173395 0.000000 3.915814 3.583223 2.370879 1.352718 2.806770 4.170231 4.965736 6.025717 4.711941 5.959982 2.172295 2.178007 0.000000 4.959269 3.878450 3.390623 4.651735 2.147597 1.083185 2.148304 2.498384 3.380102 4.523288 5.176257 5.721014 4.835001 0.000000 5.824332 6.275691 7.628912 8.484761 8.404162 7.998737 6.714907 6.618022 5.744609 4.503924 9.188837 7.946028 9.505413 8.813882 0.000000 4.883476 5.291622 6.620760 7.497162 7.387815 7.018294 5.775119 5.756580 4.784011 3.629180 8.266387 6.993339 8.478748 7.853171 1.082888 0.000000 4.073727 4.347334 5.711281 6.717714 6.403051 5.953119 4.653348 4.615812 3.676787 2.385172 7.377944 6.406647 7.776291 6.784422 2.127247 1.396285 0.000000 2.973701 3.080639 4.397198 5.472536 5.057938 4.669233 3.448686 3.603852 2.411034 1.374670 6.241077 5.271294 6.460993 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0.2426412 0.0918757 0.0732150 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= 1191 RedAO= T EigKep= 1.03D-06 NBF= 1191 NBsUse= 1185 1.00D-06 EigRej= 8.97D-07 NBFU= 1185 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= 1273 1273 1273 1273 1273 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.29134675369 -1490.33997536953 -0.048628615833 -1490.38866941088 -0.048694041353 -1490.38939483646 -0.000725425582 -1490.38948935545 -0.000094518989 -1490.38950027378 -0.000010918327 -1490.38950236235 -0.000002088571 -1490.38950247119 -0.000000108838 -1490.38950250523 -0.000000034041 -1490.38950250595 -0.000000000724 -1490.38950250590 0.000000000053 -1490.38950250605 -0.000000000153 -1490.38950251 12 1.484439640369e+03 -8.522129074715e+03 3.035329182239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320904242 LenY= 11319056002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.80759 0.80955 0.81582 0.82348 0.83097 0.83511 0.83788 0.84525 0.85126 0.85525 0.86136 0.86733 0.87049 0.87661 0.88078 0.88673 0.89016 0.89616 0.90210 0.90821 0.91132 0.91831 0.92421 0.93205 0.93399 0.94053 0.95104 0.95749 0.96400 0.96792 0.97593 0.98644 0.98911 0.99398 0.99850 1.00058 1.00402 1.01002 1.01728 1.03773 1.04725 1.05079 1.05350 1.05966 1.06750 1.07814 1.08025 1.08370 1.08602 1.08916 1.09442 1.10467 1.10787 1.11458 1.11923 1.12235 1.12837 1.13391 1.13647 1.14034 1.14227 1.14882 1.15568 1.16352 1.16636 1.16969 1.17294 1.17971 1.18375 1.18962 1.19169 1.19549 1.20046 1.20332 1.20659 1.21288 1.21500 1.21879 1.21978 1.22494 1.22527 1.22670 1.23211 1.23480 1.23955 1.24445 1.25119 1.25427 1.25537 1.25901 1.26423 1.26862 1.27092 1.27499 1.27959 1.28122 1.28685 1.29215 1.29441 1.29693 1.30755 1.30970 1.31527 1.31608 1.32189 1.32540 1.32948 1.33213 1.33766 1.34196 1.34553 1.35135 1.35239 1.35576 1.36060 1.36559 1.36794 1.37309 1.37574 1.37937 1.38491 1.38837 1.39317 1.39748 1.40253 1.40482 1.40595 1.40902 1.41510 1.41594 1.42406 1.42748 1.42974 1.43112 1.43452 1.44116 1.44592 1.44899 1.45114 1.45760 1.46129 1.46292 1.47027 1.48023 1.48076 1.48157 1.48429 1.49078 1.49278 1.49675 1.49977 1.50923 1.51008 1.51645 1.52224 1.52479 1.52912 1.53253 1.53808 1.53944 1.54568 1.55262 1.55949 1.56329 1.56526 1.57692 1.58211 1.59004 1.59330 1.59967 1.60464 1.61094 1.61674 1.62303 1.62965 1.63548 1.63953 1.64799 1.65740 1.66239 1.67126 1.67794 1.68656 1.69210 1.70552 1.70855 1.71152 1.71759 1.73390 1.73615 1.74050 1.74645 1.75097 1.75854 1.76244 1.76808 1.77399 1.79046 1.80218 1.81032 1.81646 1.82861 1.82984 1.84729 1.84988 1.86185 1.86491 1.87887 1.88488 1.89143 1.89592 1.90307 1.90693 1.91546 1.91889 1.93445 1.94434 1.95565 1.96032 1.96881 1.97281 1.97557 1.98136 1.98880 1.99049 2.00608 2.01065 2.01415 2.03167 2.03545 2.03912 2.04947 2.06789 2.07022 2.07855 2.08713 2.09011 2.09309 2.09733 2.12158 2.12287 2.13668 2.14072 2.16477 2.17784 2.17880 2.18900 2.19836 2.20323 2.20928 2.22467 2.22964 2.23421 2.24633 2.25438 2.27543 2.29116 2.29772 2.31919 2.32857 2.33348 2.34944 2.35350 2.36396 2.36629 2.39233 2.40131 2.40480 2.41799 2.42744 2.43414 2.43740 2.44880 2.45747 2.46938 2.48212 2.49569 2.51543 2.52048 2.52640 2.53198 2.54477 2.55810 2.56472 2.58104 2.58932 2.61473 2.62089 2.62376 2.62956 2.65203 2.65774 2.66715 2.68361 2.68763 2.69010 2.69481 2.71215 2.71935 2.73785 2.74154 2.75038 2.75879 2.76527 2.77042 2.77314 2.78282 2.78733 2.79791 2.80356 2.81059 2.81106 2.81549 2.81991 2.82360 2.83598 2.84797 2.85066 2.85424 2.86061 2.86999 2.87359 2.87587 2.88281 2.88672 2.89203 2.89221 2.90143 2.90604 2.91153 2.91922 2.93139 2.93480 2.94082 2.94312 2.95859 2.96156 2.96496 2.97520 2.98795 2.99543 3.00589 3.02133 3.03255 3.04155 3.04364 3.05342 3.06452 3.07760 3.08944 3.09006 3.09151 3.09702 3.10886 3.11631 3.13482 3.15205 3.16501 3.16930 3.17935 3.18632 3.19590 3.19806 3.20681 3.21246 3.21423 3.22155 3.22430 3.22871 3.23583 3.25073 3.25192 3.26170 3.26837 3.27790 3.28824 3.29437 3.29503 3.30765 3.31693 3.32447 3.33179 3.34307 3.34935 3.35388 3.36311 3.36717 3.37079 3.38157 3.38570 3.39455 3.39953 3.40348 3.40700 3.41100 3.42017 3.42810 3.43974 3.44209 3.45252 3.46060 3.47125 3.47680 3.48609 3.49515 3.49864 3.50936 3.53407 3.54167 3.55260 3.55386 3.56886 3.57932 3.58348 3.58976 3.60294 3.61321 3.61550 3.62375 3.63212 3.63877 3.65008 3.65743 3.66243 3.66492 3.67384 3.67922 3.68665 3.69870 3.71310 3.71696 3.72248 3.73119 3.75345 3.75657 3.76384 3.77054 3.78377 3.79422 3.79870 3.80821 3.81547 3.82145 3.83585 3.85250 3.87216 3.88107 3.90244 3.91420 3.91690 3.93559 3.94345 3.96462 3.97890 4.00824 4.02015 4.03809 4.05448 4.06490 4.07752 4.09107 4.10717 4.11853 4.12407 4.13162 4.14706 4.15407 4.16679 4.17355 4.18292 4.19335 4.19964 4.21713 4.21853 4.23566 4.24672 4.25135 4.25729 4.27844 4.27917 4.28620 4.29734 4.30839 4.31610 4.31825 4.32352 4.32990 4.33524 4.34043 4.35423 4.36286 4.37248 4.37812 4.38797 4.39524 4.39808 4.40857 4.42101 4.42400 4.43977 4.45264 4.45915 4.47203 4.47319 4.48185 4.48571 4.49315 4.52027 4.52596 4.54150 4.55232 4.57065 4.57793 4.60876 4.62005 4.63353 4.64685 4.65446 4.65733 4.66088 4.66904 4.68517 4.69178 4.69819 4.70039 4.70087 4.70493 4.70687 4.71436 4.72222 4.73377 4.73932 4.74218 4.75701 4.76356 4.76605 4.77217 4.77860 4.79463 4.80483 4.81980 4.82683 4.83329 4.85965 4.87283 4.88907 4.91014 4.92095 4.92471 4.93180 4.94205 4.96512 4.97387 4.98538 4.99241 4.99936 5.00555 5.06058 5.08954 5.11666 5.14652 5.15519 5.16445 5.17304 5.18942 5.19210 5.21992 5.24898 5.26062 5.29610 5.31999 5.33995 5.35758 5.36709 5.41331 5.42020 5.43344 5.48389 5.53386 5.55315 5.60938 5.62625 5.64832 5.68802 5.70502 5.73794 5.75619 5.77858 5.82234 5.84206 5.86259 5.87691 5.91181 5.93368 5.93505 5.96602 5.98236 6.01468 6.04862 6.09186 6.11817 6.12325 6.22278 6.29896 6.31952 6.40533 6.43632 6.44528 6.44557 6.46967 6.47557 6.48344 6.51844 6.52469 6.52701 6.53477 6.58754 6.59130 6.59799 6.60867 6.60905 6.61376 6.62160 6.62428 6.63676 6.64249 6.65937 6.67002 6.67840 6.71818 6.71972 6.72185 6.73053 6.73472 6.74247 6.75374 6.76034 6.77047 6.78467 6.81761 6.83090 6.83368 6.84456 6.84849 6.86692 6.87332 6.89823 6.90590 6.91115 6.92410 6.92486 6.95670 7.05103 7.06135 7.07546 7.07907 7.09042 7.09205 7.09615 7.12636 7.13557 7.14602 7.15070 7.16636 7.17210 7.22160 7.23065 7.23932 7.25376 7.26554 7.27106 7.28751 7.30649 7.30901 7.31489 7.31729 7.32142 7.33163 7.33578 7.34236 7.34891 7.36418 7.36649 7.36860 7.39481 7.39890 7.42935 7.44323 7.44734 7.44864 7.45752 7.46329 7.46467 7.47316 7.48452 7.51058 7.52522 7.54962 7.57047 7.57984 7.58254 7.60283 7.60498 7.60741 7.61372 7.62965 7.65056 7.68099 7.68703 7.69834 7.71449 7.71697 7.72244 7.72382 7.75176 7.75625 7.82356 7.84089 7.84775 7.90035 7.90562 7.94005 7.94363 7.95092 7.95579 7.98040 8.00858 8.01266 8.02199 8.07859 8.09760 8.10312 8.12056 8.14620 8.17210 8.18796 8.23293 8.25864 8.27203 8.28115 8.29474 8.32061 8.36038 8.39196 8.40900 8.42503 8.44324 8.47814 8.52943 8.61967 8.79863 8.86235 8.87229 8.94942 8.98248 9.09223 9.12050 9.36204 9.38101 10.34751 10.42708 10.55082 10.60507 10.70337 10.85644 11.16574 11.27241 11.38698 11.48718 14.40563 14.44893 14.52265 14.58666 14.61335 14.67491 14.87890 15.04704 15.10828 15.12392 19.28643 19.29496 19.31389 19.31425 19.32415 19.34116 19.34484 19.34995 19.35427 19.36626 19.36766 19.37044 19.37305 19.38946 19.39939 19.44816 19.45497 19.46173 19.47731 19.49668 19.62096 19.73618 19.75570 19.84868 19.86114 24.03955 24.12991 24.33213 24.41589 24.93341 24.95428 24.95899 24.99461 25.00410 25.12738 25.20222 25.36199 25.37622 25.39061 25.40479 25.42873 25.65867 25.79901 25.80016 36.15232 36.37113 50.28994 50.46820 66.96019 67.01479 67.03124 67.03585 67.04926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.155384 -0.476150 0.582245 1.513198 -0.465150 0.020119 -0.298534 0.157049 0.367644 -0.664200 -0.442785 -0.516525 -0.492603 0.140563 0.177354 0.227248 0.878692 0.119421 -0.925977 0.110431 0.146611 -0.189353 0.139813 0.145034 0.463641 -0.824954 -1.020543 -0.530625 0.293824 -0.124750 0.149414 0.368719 0.192260 0.752997 -0.014399 -0.584536 -0.136031 0.160178 0.445276 -0.00000 -0.9008 1.2580 2.3693 2.8298 -177.6915 -147.8402 -155.2015 -3.2693 -6.8662 -6.2654 -17.4471 12.4042 5.0429 -3.2693 -6.8662 -6.2654 -28.0595 21.8003 -6.5034 -63.6089 20.6747 24.1582 -17.8429 -30.2653 8.1315 19.0381 -12320.6732 -3929.2063 -901.1099 278.4580 -89.4701 -123.1423 -18.1740 90.5936 -9.2359 -2805.7839 -2110.4613 -905.5947 -105.0525 15.5043 33.8457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON MLEIFERM 2023-02-07T00:00:00.000 0 Single Point CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.3895025 RMSD=4.688e-09 Dipole=-0.4832011,0.7457947,0.6706612 Quadrupole=-10.8976004,6.0850237,4.8125767,-2.9139776,-7.2939401,-6.0152256 PG=C01 [X(C19H11F5N2O2)] 0 -2.3684793989 0.118335365 -1.5885604669 0 -2.6435484552 -0.1356221711 -0.5745736213 0 -3.7985411634 -0.8615558115 -0.3028278393 0 -4.6457410095 -1.3629823461 -1.4412782636 0 -4.1547759634 -1.1792153819 1.0094554755 0 -3.3434030244 -0.7606812988 2.0584907797 0 -2.1867467919 -0.0250145095 1.8031948923 0 -1.5416831799 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