Gaussian 16 GINC-DALTON-N07 MUMA Title Card Required ES64L-G16RevC.01 17-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 C1[X(C8H4F3N)] C1[X(C8H4F3N)] RwB97XD Gen FOpt #p opt pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 167.08750959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;12;7;8;9;10/rA:16nC0C0C0C0C0C0H0H0H0H0C0N0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:-.8026,-.2809,.0037;.5926,-.2809,.0037;1.2901,.9269,.0037;.5925,2.1354,.0025;-.8024,2.1353,.002;-1.4999,.9271,.003;-1.3523,-1.2332,.0041;1.1427,3.0875,.0024;-1.3525,3.0876,.001;-2.5995,.9273,.0028;2.8301,.927,.0046;3.9767,.9271,.0052;1.3621,-1.6148,.0055;2.1372,-1.6857,1.1086;.4845,-2.6406,.0055;2.1394,-1.6875,-1.0959; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-1499820.inp" -scrdir="/home/shared/scratch/" chk=ph-CN-CF3.chk nprocshared=20 mem=40GB #p opt pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ul 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=21,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1,40=1,113=1,114=1,124=3103/1,12 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=21,74=-58,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,113=1,114=1,124=3103/1,12 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 12 14 12 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 18.9984033 18.9984033 18.9984033 0 0 0 0 0 0 1 1 1 1 0 2 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 11 13 13 13 2 6 7 3 13 4 11 5 8 6 9 10 12 14 15 16 1.3952 1.3948 1.0996 1.3947 1.54 1.3954 1.54 1.3948 1.0997 1.3951 1.0998 1.0996 1.1466 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 6 7 7 3 13 13 4 11 11 5 8 8 6 9 9 5 10 10 14 15 16 15 16 16 119.9985 119.9972 120.0043 120.0086 119.9808 120.0105 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.008 119.992 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 3 3 11 11 12 12 14 14 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 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 6 6 7 7 2 2 7 7 1 1 13 13 1 1 1 3 3 3 2 2 11 11 3 3 8 8 4 4 9 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 13 13 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 3 13 3 13 5 10 5 10 4 11 4 11 14 15 16 14 15 16 5 8 5 8 6 9 6 9 1 10 1 10 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 -119.934 0.066 120.066 59.9869 179.9869 -60.0131 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9995 -179.9563 0.0311 -0.0376 179.9881 179.975 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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= 204 RedAO= T EigKep= 3.63D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.01383 0.02152 0.02153 0.02154 0.02155 0.02155 0.02155 0.02156 0.02157 0.05029 0.05045 0.10049 0.10276 0.15394 0.15985 0.16003 0.16021 0.20116 0.22001 0.22961 0.24745 0.24998 0.25000 0.25351 0.27840 0.33594 0.33687 0.33718 0.34458 0.34604 0.38924 0.42163 0.42843 0.44387 0.46465 0.46923 0.48902 0.51061 0.55021 0.56379 1.36599 -6.68576953e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.62204 2.63497 2.04721 2.66005 2.84643 2.63795 2.71384 2.62881 2.04874 2.62516 2.04915 2.04948 2.19100 2.55450 2.53699 2.55449 2.09458 2.09649 2.09211 2.08682 2.09854 2.09782 2.09702 2.12424 2.06192 2.08960 2.08566 2.10793 2.09578 2.08712 2.10028 2.10257 2.08327 2.09735 1.95420 1.96623 1.95421 1.86357 1.85500 1.86357 3.16084 3.14958 0.00003 3.14156 -3.14157 -0.00003 0.00001 3.14158 -3.14159 -0.00001 -0.00004 3.14153 -3.14158 0.00000 -2.10080 0.00008 2.10096 1.04073 -3.14158 -1.04069 0.00003 -3.14157 -3.14155 0.00003 0.00001 3.14158 -3.14158 -0.00000 -0.00002 3.14159 3.14159 0.00002 -0.00014 0.00006 -0.00002 0.00005 -0.00008 -0.00007 0.00004 0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00014 -0.00029 0.00014 -0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00000 -0.00003 0.00008 -0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00004 -0.00005 -0.00002 -0.00005 0.00006 0.00001 0.00006 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 -0.00003 -0.00000 0.00003 -0.00003 0.00000 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 -0.00026 0.00009 0.00009 0.00007 0.00005 -0.00012 -0.00041 -0.00006 0.00013 -0.00003 0.00005 0.00007 -0.00008 0.00022 -0.00025 0.00022 0.00002 0.00001 -0.00003 0.00010 0.00023 -0.00034 -0.00016 0.00028 -0.00012 0.00014 -0.00013 -0.00001 -0.00004 -0.00012 0.00016 -0.00007 -0.00011 0.00017 0.00006 0.00030 0.00005 -0.00015 -0.00014 -0.00015 0.00016 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00009 -0.00003 0.00002 -0.00011 -0.00006 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00020 0.00011 -0.00012 0.00013 -0.00030 -0.00006 0.00047 0.00016 -0.00020 -0.00010 -0.00016 -0.00019 0.00002 0.00018 -0.00045 0.00019 -0.00000 0.00000 -0.00000 0.00012 -0.00027 0.00015 -0.00012 0.00026 -0.00014 0.00001 0.00018 -0.00018 0.00004 -0.00015 0.00010 -0.00006 -0.00011 0.00017 -0.00026 -0.00004 -0.00026 0.00041 -0.00022 0.00041 0.00008 0.00016 -0.00005 0.00005 -0.00006 0.00005 -0.00001 0.00002 -0.00000 0.00003 0.00008 0.00009 -0.00003 -0.00001 -0.00033 -0.00001 0.00030 -0.00023 0.00009 0.00041 -0.00005 -0.00002 -0.00006 -0.00003 -0.00001 0.00002 -0.00004 -0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00046 0.00020 -0.00003 0.00020 -0.00026 -0.00018 0.00006 0.00010 -0.00006 -0.00012 -0.00011 -0.00012 -0.00006 0.00040 -0.00070 0.00041 0.00002 0.00001 -0.00003 0.00022 -0.00003 -0.00019 -0.00028 0.00053 -0.00026 0.00015 0.00005 -0.00020 0.00000 -0.00027 0.00026 -0.00012 -0.00022 0.00034 -0.00020 0.00026 -0.00021 0.00026 -0.00036 0.00026 0.00024 0.00020 -0.00004 0.00004 -0.00004 0.00004 -0.00001 0.00002 -0.00000 0.00002 0.00006 0.00008 -0.00002 -0.00000 -0.00042 -0.00005 0.00032 -0.00034 0.00003 0.00040 -0.00003 -0.00002 -0.00006 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 2.62158 2.63517 2.04718 2.66025 2.84617 2.63777 2.71390 2.62891 2.04867 2.62503 2.04904 2.04936 2.19095 2.55490 2.53628 2.55490 2.09460 2.09651 2.09208 2.08705 2.09851 2.09763 2.09674 2.12478 2.06167 2.08975 2.08571 2.10773 2.09579 2.08686 2.10054 2.10245 2.08305 2.09769 1.95400 1.96649 1.95400 1.86383 1.85464 1.86383 3.16107 3.14978 -0.00001 -3.14158 3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14157 3.14159 0.00000 -2.10122 0.00003 2.10128 1.04039 -3.14155 -1.04029 -0.00001 -3.14159 3.14158 -0.00001 -0.00000 -3.14159 3.14158 -0.00000 0.00000 -3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000053 0.001443 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.342766e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 11 13 13 13 2 6 7 3 13 4 11 5 8 6 9 10 12 14 15 16 1.3875 1.3944 1.0833 1.4076 1.5063 1.3959 1.4361 1.3911 1.0841 1.3892 1.0844 1.0845 1.1594 1.3518 1.3425 1.3518 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 6 7 7 3 13 13 4 11 11 5 8 8 6 9 9 5 10 10 14 15 16 15 16 16 120.0104 120.1203 119.8693 119.5661 120.2375 120.1964 120.1505 121.7101 118.1395 119.7252 119.4995 120.7753 120.0795 119.5834 120.3371 120.4683 119.3624 120.1693 111.9673 112.6568 111.968 106.7749 106.2836 106.7749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A25 3 11 12 14 -1 181.1026 -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 6 6 7 7 2 2 7 7 1 1 13 13 1 1 1 3 3 3 2 2 11 11 3 3 8 8 4 4 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 13 13 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 3 13 3 13 5 10 5 10 4 11 4 11 14 15 16 14 15 16 5 8 5 8 6 9 6 9 1 10 1 0.0015 -180.002 180.0015 -0.0019 0.0005 -180.0007 -179.9996 -0.0008 -0.0025 -180.0034 180.001 0.0001 -120.3672 0.0043 120.3763 59.6293 -179.9992 -59.6272 0.0016 -179.9989 180.0025 0.0019 0.0003 -180.0008 180.0009 -0.0003 -0.0014 -180.0002 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 7 8 9 10 6-31g(d,p) 1 2 3 4 5 6 11 13 6-31g(d,p) 12 6-31+g(d,p) 14 15 16 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 16 16 16 1.00e+00 60 F Grimme-D2 -0.0085220328 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.08750959999998 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;12;7;8;9;10/rA:16nC0C0C0C0C0C0H0H0H0H0C0N0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:-.8026,-.2809,.0037;.5926,-.2809,.0037;1.2901,.9269,.0037;.5925,2.1354,.0025;-.8023,2.1353,.002;-1.4999,.9271,.003;-1.3523,-1.2332,.0041;1.1427,3.0875,.0024;-1.3525,3.0876,.001;-2.5996,.9273,.0028;2.8301,.927,.0046;3.9767,.9271,.0052;1.3621,-1.6148,.0055;2.1372,-1.6857,1.1086;.4845,-2.6406,.0055;2.1394,-1.6875,-1.0959; 0.000000 1.395160 0.000000 2.416205 1.394712 0.000000 2.790065 2.416260 1.395427 0.000000 2.416183 2.789946 2.416356 1.394825 0.000000 1.394829 2.416183 2.790080 2.416236 1.395138 0.000000 1.099610 2.165553 3.412986 3.889675 3.413102 2.165331 0.000000 3.889745 3.413024 2.165678 1.099680 2.165606 3.413344 4.989355 0.000000 3.413055 3.889707 3.413506 2.165528 1.099761 2.165516 4.320781 2.495147 0.000000 2.165365 3.413128 3.889684 3.412999 2.165471 1.099604 2.494641 4.320988 2.494420 0.000000 3.828241 2.542737 1.540000 2.543093 3.828178 4.330080 4.707369 2.741430 4.707691 5.429684 0.000000 4.929586 3.593261 2.686600 3.593494 4.929446 5.476680 5.750268 3.563627 5.750498 6.576284 1.146600 0.000000 2.542709 1.540000 2.542708 3.828364 4.329946 3.827912 2.741166 4.707459 5.429707 4.707155 2.935256 3.646536 0.000000 3.440406 2.362223 2.960387 4.267347 4.946247 4.612770 3.687973 4.999635 6.015684 5.521493 2.919808 3.380544 1.350000 0.000000 2.687945 2.362224 3.657329 4.777231 4.946271 4.082504 2.314069 5.765839 6.015565 4.716096 4.269625 4.992385 1.350000 2.204541 0.000000 3.441298 2.362223 2.960592 4.267732 4.946987 4.613907 3.688945 5.000033 6.016425 5.522809 2.919525 3.379984 1.350000 2.204541 2.204541 0.000000 C8H4F3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.08750959999998 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;12;7;8;9;10/rA:16nC0C0C0C0C0C0H0H0H0H0C0N0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:-1.0638,-1.4886,-.0001;-.1709,-.4166,-.0007;-.6524,.8923,-.0002;-2.0275,1.1297,-.0003;-2.9202,.0579,-.0001;-2.4383,-1.2513,.0004;-.684,-2.5205,0;-2.407,2.1619,.0001;-4.004,.2447,-.0002;-3.1422,-2.0961,.0006;.3331,2.0756,.0001;1.0669,2.9567,.0002;1.3466,-.6791,0;1.8979,-.1291,1.1027;1.5731,-2.01,-.0004;1.899,-.1283,-1.1019; 1.2926745 0.9317033 0.6008915 -24.88469 -24.88451 -24.88447 -14.47805 -10.57636 -10.37233 -10.36945 -10.34964 -10.33015 -10.32601 -10.32160 -10.32061 -1.43771 -1.35388 -1.35346 -1.03590 -0.99344 -0.89925 -0.88105 -0.81954 -0.74712 -0.73634 -0.70543 -0.70118 -0.68326 -0.62846 -0.58212 -0.58078 -0.57199 -0.57015 -0.54939 -0.54537 -0.52789 -0.52385 -0.49848 -0.49691 -0.48420 -0.45865 -0.45186 -0.45118 -0.43712 -0.35612 -0.35230 0.00896 0.03914 0.09055 0.11846 0.13521 0.16550 0.16868 0.17448 0.18463 0.19080 0.20484 0.21818 0.23648 0.24557 0.25313 0.26539 0.27331 0.28688 0.29161 0.29515 0.30583 0.31533 0.33663 0.35236 0.35541 0.38007 0.38693 0.40538 0.41119 0.41210 0.44270 0.46182 0.49152 0.52896 0.59115 0.60336 0.60939 0.63185 0.65210 0.66742 0.67911 0.68945 0.71038 0.71274 0.72861 0.74293 0.75992 0.77357 0.80179 0.81890 0.84192 0.86183 0.86216 0.88854 0.90205 0.90966 0.91995 0.93666 0.95174 0.97986 1.00187 1.01256 1.03045 1.05205 1.07862 1.12561 1.18037 1.19701 1.21589 1.23208 1.26938 1.30783 1.31311 1.33533 1.39176 1.43113 1.44276 1.47342 1.47757 1.48793 1.50511 1.56281 1.57113 1.58414 1.59746 1.62658 1.63314 1.64769 1.65446 1.67962 1.68977 1.69654 1.72136 1.74079 1.79870 1.81974 1.82779 1.83524 1.87081 1.89077 1.90694 1.91222 1.92353 1.93629 1.94945 1.95972 1.99021 2.02122 2.02672 2.04143 2.05331 2.05741 2.06839 2.08478 2.09358 2.09596 2.11667 2.14744 2.15505 2.17545 2.21438 2.23221 2.23836 2.27872 2.33987 2.35735 2.39459 2.44394 2.45317 2.47869 2.50746 2.53446 2.53779 2.56957 2.58176 2.62921 2.64045 2.65598 2.67553 2.71364 2.74625 2.75053 2.82006 2.84552 2.86424 2.87332 2.92321 2.95030 3.06405 3.10718 3.16303 3.19205 3.26225 3.29326 3.30090 3.31769 3.39673 3.41167 3.45626 3.55105 3.93928 1-A. -7.2211 -4.2446 -0.0004 8.3762 -57.7098 -73.2070 -68.8607 -5.7125 -0.0015 -0.0018 8.8827 -6.6145 -2.2682 -5.7125 -0.0015 -0.0018 -24.6930 -75.4729 0.0021 -29.8548 -15.4612 0.0053 13.4530 -6.3026 0.0011 0.0008 -1014.9742 -1024.8882 -135.4255 -33.3109 -0.0013 -90.4306 -0.0228 -0.0069 0.0000 -340.2902 -239.2834 -175.4113 -0.0123 -0.0164 -11.0516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.08750959999998 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;12;7;8;9;10/rA:16nC0C0C0C0C0C0H0H0H0H0C0N0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:-.7954,-.2798,.0037;.5921,-.2954,.0043;1.3004,.921,.0039;.6101,2.1343,.0027;-.781,2.1365,.0021;-1.4791,.9354,.0026;-1.3495,-1.2107,.0041;1.1662,3.0649,.0023;-1.3149,3.0803,.0012;-2.5637,.9354,.0021;2.736,.9586,.0045;3.8942,1.0129,.005;1.3359,-1.6052,.0056;2.1362,-1.7312,1.0877;.5139,-2.6667,.0059;2.1373,-1.7327,-1.0755; 0.000000 1.387523 0.000000 2.415395 1.407640 0.000000 2.793426 2.429819 1.395942 0.000000 2.416282 2.792742 2.410307 1.391107 0.000000 1.394363 2.409313 2.779545 2.408757 1.389173 0.000000 1.083337 2.146499 3.400900 3.876726 3.395049 2.149992 0.000000 3.877519 3.409077 2.148132 1.084144 2.157293 3.395990 4.960838 0.000000 3.399991 3.877105 3.391498 2.144866 1.084363 2.151125 4.291072 2.481199 0.000000 2.145572 3.387252 3.864074 3.392649 2.149498 1.084540 2.465683 4.295011 2.481913 0.000000 3.742202 2.483735 1.436102 2.429396 3.709030 4.215182 4.625700 2.626989 4.572925 5.299708 0.000000 4.864434 3.551838 2.595393 3.470262 4.808290 5.373832 5.695661 3.413568 5.604326 6.458278 1.159430 0.000000 2.509787 1.506267 2.526489 3.809335 4.299007 3.791983 2.714250 4.673258 5.383370 4.654150 2.921185 3.660519 0.000000 3.446129 2.370550 2.984553 4.295183 4.964637 4.621577 3.687217 5.012184 6.020060 5.511623 2.961045 3.434050 1.351783 0.000000 2.722452 2.372578 3.672916 4.802006 4.974675 4.116761 2.364881 5.768666 6.030975 4.737802 4.252077 4.996549 1.342516 2.162685 0.000000 3.446194 2.370556 2.984547 4.295194 4.964680 4.621650 3.687300 5.012181 6.020109 5.511709 2.961020 3.433984 1.351778 2.163180 2.162681 0.000000 C8H4F3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.08750959999998 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;12;7;8;9;10/rA:16nC0C0C0C0C0C0H0H0H0H0C0N0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:-.9445,-1.5515,0;-.1266,-.4306,0;-.7063,.8521,0;-2.095,.994,0;-2.9039,-.1377,0;-2.3309,-1.4032,0;-.5079,-2.543,0;-2.5302,1.9869,0;-3.9824,-.0248,0;-2.9602,-2.2865,0;.0962,2.0431,0;.724,3.0178,0;1.3717,-.5849,0;1.9396,-.0063,1.0816;1.7593,-1.8703,0;1.9397,-.0062,-1.0816; 1.3172449 0.9314656 0.6035625 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= 215 215 215 215 215 MxSgAt= 16 MxSgA2= 16. 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= 204 RedAO= T EigKep= 3.47D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 216 216 216 216 216 MxSgAt= 16 MxSgA2= 16. 1 -2.84101831e+00 -1.66994882e+00 -1.43406578e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 1 1 1 1 6 7 6 9 9 9 -0.002235470 -0.006875707 -0.000015232 0.001084941 -0.017572560 0.000131935 0.046247798 0.004016564 -0.000029755 0.007056403 0.012280035 0.000034586 -0.003674202 0.003054093 0.000016639 -0.005169309 0.002209067 -0.000060725 0.005593744 0.009801269 -0.000000724 -0.004442596 -0.009416113 -0.000017083 0.006269615 -0.008487666 0.000016217 0.010193544 -0.000730111 0.000009192 -0.083370156 0.003094540 -0.000055742 0.029384881 0.000607605 0.000018782 -0.026764541 0.032318212 -0.000084432 0.001242336 -0.011306357 -0.008596554 0.017349884 -0.001695612 0.000016899 0.001233127 -0.011297259 0.008615998 0.083370156 0.016782431 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) Closed 1 1 1 -661.352531575962 -661.352535839666 -0.000004263705 -661.352535990738 -0.000000151071 -661.352536129855 -0.000000139117 -661.352536139390 -0.000000009535 -661.352536141655 -0.000000002265 -661.352536141966 -0.000000000311 -661.352536142067 -0.000000000101 -661.352536142092 -0.000000000025 -661.352536142090 0.000000000002 -661.352536142 10 6.573926219248e+02 -2.912910067772e+03 9.141867020444e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368608894 LenY= 5368561797 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 /home/support/apps/apps/gaussian/g16/l716.exe) PT1822.900S 2024-04-17T22:10:44.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H C N C F F F -0.144224 -0.055996 -0.001687 -0.123052 -0.135389 -0.132637 0.204766 0.205155 0.189677 0.188994 0.361078 -0.561505 1.027059 -0.319949 -0.382253 -0.320037 -0.00000 -24.88194 -24.87821 -24.87817 -14.47915 -10.57261 -10.36715 -10.36390 -10.35189 -10.33000 -10.32646 -10.32139 -10.31968 -1.43967 -1.35030 -1.34602 -1.03427 -0.99666 -0.90603 -0.89118 -0.82119 -0.75912 -0.74117 -0.70209 -0.70174 -0.68754 -0.63565 -0.58341 -0.57914 -0.57383 -0.57272 -0.54591 -0.54133 -0.52762 -0.51703 -0.50689 -0.50254 -0.48482 -0.46311 -0.45579 -0.45070 -0.43357 -0.35966 -0.35055 -0.00092 0.03663 0.08624 0.12494 0.13871 0.16855 0.17240 0.17566 0.18130 0.19443 0.20148 0.22282 0.24607 0.25411 0.25752 0.27207 0.28585 0.29195 0.29953 0.30591 0.31215 0.32525 0.33556 0.35558 0.35758 0.38133 0.38983 0.40698 0.41254 0.42524 0.44606 0.46630 0.49479 0.52996 0.58737 0.60193 0.60821 0.63197 0.65087 0.66614 0.67747 0.69085 0.71055 0.71830 0.74148 0.74183 0.75684 0.77263 0.79712 0.82200 0.84770 0.86058 0.86692 0.88700 0.90649 0.91237 0.92554 0.94321 0.95545 0.98334 1.00308 1.01781 1.03852 1.06511 1.08970 1.12909 1.18073 1.20010 1.21198 1.23539 1.28756 1.30971 1.31065 1.34286 1.38434 1.42131 1.45357 1.47066 1.47294 1.47920 1.51259 1.56740 1.57240 1.58256 1.59831 1.62921 1.62966 1.63644 1.65251 1.67064 1.68389 1.69419 1.73301 1.74167 1.79206 1.83157 1.84091 1.85219 1.87281 1.89723 1.91634 1.92903 1.93276 1.94064 1.95620 1.98762 1.99481 2.00753 2.02308 2.05032 2.05980 2.06155 2.06694 2.11912 2.13358 2.14468 2.14471 2.14538 2.17656 2.19554 2.21463 2.24629 2.28674 2.29428 2.34032 2.36067 2.40096 2.45580 2.46312 2.49604 2.51189 2.53351 2.54387 2.55773 2.56949 2.63871 2.64347 2.66190 2.69879 2.71413 2.76373 2.77154 2.81670 2.85238 2.87663 2.91592 2.92347 2.99215 3.06217 3.13613 3.20086 3.21458 3.28085 3.30358 3.32932 3.34921 3.40417 3.45300 3.50351 3.58171 3.97642 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H C N C F F F -0.146434 -0.035380 0.009690 -0.109581 -0.132256 -0.124951 0.206013 0.207426 0.190025 0.189835 0.339207 -0.566859 1.022073 -0.332103 -0.384603 -0.332104 -0.00000 -2.90132403e+00 -1.92726014e+00 -1.17682626e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3744 -4.8986 -0.0000 8.8532 -57.0773 -74.0833 -68.6773 -3.8163 -0.0001 -0.0001 9.5353 -7.4707 -2.0647 -3.8163 -0.0001 -0.0001 -23.6520 -83.1121 -0.0000 -24.4027 -10.9393 0.0002 13.4029 -5.5068 0.0002 0.0002 -1003.8948 -1042.3186 -132.9984 -17.3602 -0.0008 -66.9511 -0.0017 -0.0007 0.0000 -324.2757 -235.2378 -174.5107 -0.0008 -0.0003 -10.7129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -661.3525361 3.409E-9 1.031E-4 -3.9786075,5.5136265,-1.5350191,-5.0487285,0.0021716,-0.0070216 C01 [X(C8H4F3N1)] -3.2531815 1.244515 -0.0023303 0.000159678 -0.000097058 -0.000001071 -0.000151032 -0.000028754 0.000004291 -0.000006138 0.000026023 0.000000772 0.000141041 -0.000037724 0.000000721 -0.000093905 -0.000012178 0.000000854 -0.000066152 0.000127809 -0.000002261 0.000004116 0.000024509 -0.000000325 -0.000028456 -0.000023694 0.000000341 0.000056504 -0.000015728 -0.000000451 0.000050038 -0.000017255 0.000000738 0.000083582 0.000031546 -0.000005336 -0.000042527 -0.000011561 0.000002163 -0.000434152 -0.000270942 0.000001215 0.000095921 0.000028337 0.000099072 0.000134542 0.000247779 -0.000000043 0.000096939 0.000028890 -0.000100679 167.08750959999998 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;12;7;8;9;10/rA:16nC0C0C0C0C0C0H0H0H0H0C0N0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:-.7954,-.2798,.0037;.5921,-.2954,.0043;1.3004,.921,.0039;.6101,2.1343,.0027;-.781,2.1365,.0021;-1.4791,.9354,.0026;-1.3495,-1.2107,.0041;1.1662,3.0649,.0023;-1.3149,3.0803,.0012;-2.5637,.9354,.0021;2.736,.9586,.0045;3.8942,1.0129,.005;1.3359,-1.6052,.0056;2.1362,-1.7312,1.0877;.5139,-2.6667,.0059;2.1373,-1.7327,-1.0755;