Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 70 70 296 (5D, 7F) def2SVP 69 69 C1[X(C9H6BF6N3)] C1[X(C9H6BF6N3)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 274.9178191999999 0 1 AuxInfo=1/0/N:3,2,4,1,5,11,12,17,18,13,19,20,21,22,23,24,15,16,14/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2/rA:25nC3C3C3C3C3HHHHHC3C3B4NN2N2CCFFFFFFH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s11;s12;s17;s17;s17;s18;s18;s18;s13;/rC:3.2128,-1.1753,-.0344;4.595,-1.2035,-.0352;5.3011,0,0;4.595,1.2035,.0352;3.2128,1.1753,.0344;2.5765,-2.0626,-.0601;5.11,-2.1639,-.0634;6.3926,0,0;5.11,2.1639,.0634;2.5765,2.0626,.0601;-.9396,-.7403,-.0232;-.9396,.7403,.0232;1.0371,0,0;2.5454,0,0;.2769,-1.2159,-.0315;.2769,1.2159,.0315;-2.1474,-1.6468,.0104;-2.1474,1.6468,-.0104;-2.6625,-1.7179,1.2437;-3.1138,-1.1993,-.8003;-1.8404,-2.8821,-.3687;-3.1139,1.1991,.8001;-2.6624,1.7182,-1.2437;-1.8405,2.882,.369;1.0525,.0306,-1.1795; /usr/local/CompChem/Gaussian/g16/g16 Output=11_H.log chk=11_H.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 19 19 19 19 19 19 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 17 17 18 18 18 2 6 14 3 7 4 8 5 9 10 14 12 15 17 16 18 14 15 16 25 19 20 21 22 23 24 1.3825 1.0922 1.352 1.3958 1.0901 1.3958 1.0915 1.3825 1.0901 1.0922 1.352 1.4814 1.3062 1.5105 1.3062 1.5105 1.5083 1.4343 1.4343 1.18 1.3384 1.3384 1.3281 1.3384 1.3384 1.3281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 11 11 11 19 19 20 12 12 12 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 17 17 16 18 18 15 16 25 16 25 25 5 13 13 13 13 19 20 21 20 21 21 22 23 24 23 24 24 124.463 120.7535 114.7835 119.2166 119.3612 121.4222 119.224 120.388 120.388 119.2166 121.4223 119.3612 124.4631 120.7534 114.7835 111.3518 126.8055 121.762 111.3517 126.8052 121.7625 122.0066 122.0063 89.2521 115.9871 90.3959 90.396 120.8359 119.5821 119.582 100.6532 100.6531 111.1068 111.2993 111.5269 107.3397 107.6113 107.7584 111.2975 111.1082 111.5272 107.3399 107.7585 107.6111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 17 17 12 17 12 12 12 15 15 15 11 18 11 11 11 16 16 16 15 15 16 16 25 25 14 16 25 14 15 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 17 17 17 17 17 17 16 16 18 18 18 18 18 18 14 14 14 14 14 14 15 15 15 16 16 16 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 18 16 18 13 13 19 20 21 19 20 21 13 13 22 23 24 22 23 24 1 5 1 5 1 5 11 11 11 12 12 12 -179.9823 0.0166 0.0036 -179.9975 -0.0019 179.9984 179.9853 -0.0145 -0.0017 179.9982 179.9994 -0.0007 -0.0018 179.9993 179.9983 -0.0006 -179.9824 0.0036 0.0165 -179.9975 -0.0017 179.998 179.9855 -0.0148 0.621 177.3767 177.3729 -5.8715 -0.4349 -177.3763 -75.1458 44.4172 164.7949 101.2958 -139.1412 -18.7635 -0.4359 -177.3809 44.4012 -75.1619 164.778 -139.153 101.2838 -18.7762 0.1911 -179.8086 -179.8078 0.1925 -89.8083 90.192 -179.8207 0.1783 -90.4552 -179.8209 0.1801 90.8136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 296 A 517 315 1492.9250047473 25 1.00e+00 60 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 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 Berny optimization. local minimum Step number 9 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00623 0.00788 0.01093 0.01407 0.01542 0.01688 0.01719 0.02142 0.02185 0.02222 0.02241 0.02288 0.02322 0.02330 0.02355 0.05366 0.07018 0.07527 0.10817 0.10937 0.11148 0.12528 0.15992 0.15999 0.16000 0.16000 0.16091 0.17581 0.19762 0.22000 0.22009 0.23233 0.23533 0.24420 0.24942 0.24977 0.24988 0.24998 0.25036 0.25167 0.25325 0.26615 0.27825 0.30244 0.31296 0.31630 0.32603 0.34024 0.34559 0.34603 0.34638 0.34805 0.34808 0.39525 0.43538 0.43659 0.47009 0.48740 0.52571 0.54026 0.57217 0.57563 0.57604 0.58545 0.59962 0.60034 0.61265 0.67424 -1.11868611e-07 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 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 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 2.61993 2.06262 2.53597 2.63291 2.06000 2.63293 2.06317 2.61996 2.06001 2.06266 2.53598 2.86882 2.39477 2.86776 2.39504 2.86695 3.00521 2.88799 2.88780 2.31296 2.52752 2.52600 2.50487 2.52882 2.52282 2.50613 2.15671 2.11384 2.01254 2.07663 2.08557 2.12097 2.07918 2.10199 2.10201 2.07667 2.12095 2.08555 2.15663 2.11378 2.01269 1.95253 2.19337 2.13458 1.95317 2.19445 2.13553 1.91551 1.91809 1.89603 1.87432 1.93214 1.92785 2.10623 2.08834 2.08819 1.81649 1.81614 1.92711 1.93831 1.94990 1.87894 1.88206 1.88496 1.93421 1.93199 1.94885 1.87933 1.88214 1.88483 -3.12254 0.01386 0.00354 3.13994 -0.01001 3.09989 3.11728 -0.05600 0.00277 3.14004 -3.13352 0.00375 -0.00274 3.13351 -3.14001 -0.00376 3.12270 -0.00360 -0.01365 -3.13995 0.01004 -3.09986 -3.11746 0.05583 0.00209 3.13408 3.06579 -0.08541 -0.09065 3.12581 -1.25696 0.82601 2.93179 1.79909 -2.40113 -0.29535 0.08771 -3.04465 0.80162 -1.28236 2.90027 -2.35052 1.84868 -0.25188 0.56250 -2.61045 2.61997 -0.55298 -1.55219 1.55804 2.22516 0.14067 -1.96521 -2.22223 -0.13939 1.96919 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00008 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00001 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 0.00000 0.00000 0.00000 -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 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00002 -0.00008 0.00004 0.00001 0.00002 -0.00002 0.00026 -0.00012 -0.00012 0.00022 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00005 -0.00003 0.00002 0.00000 -0.00003 -0.00007 0.00010 -0.00004 0.00000 -0.00005 0.00000 0.00007 0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00010 0.00012 -0.00002 -0.00001 -0.00001 0.00001 -0.00010 0.00006 0.00002 0.00004 -0.00003 0.00003 0.00003 0.00003 0.00001 0.00002 -0.00005 -0.00024 -0.00006 -0.00026 0.00004 0.00006 0.00003 0.00005 -0.00005 -0.00003 -0.00006 -0.00005 -0.00002 0.00001 -0.00003 -0.00000 0.00004 0.00023 0.00006 0.00026 -0.00001 -0.00000 -0.00007 -0.00007 -0.00004 0.00002 -0.00035 -0.00035 -0.00027 -0.00042 -0.00042 -0.00033 0.00005 0.00005 0.00058 0.00056 0.00048 0.00058 0.00057 0.00048 0.00015 -0.00004 0.00013 -0.00006 0.00011 -0.00008 0.00005 0.00007 0.00001 -0.00003 -0.00008 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00002 0.00008 0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00011 0.00013 -0.00048 0.00002 -0.00005 0.00001 0.00005 -0.00000 -0.00002 0.00007 0.00000 -0.00007 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00007 0.00000 -0.00007 0.00003 0.00006 -0.00009 0.00008 -0.00005 -0.00003 0.00004 -0.00000 0.00024 0.00008 -0.00020 -0.00016 -0.00002 -0.00000 0.00003 -0.00007 -0.00010 0.00003 -0.00007 0.00001 -0.00002 -0.00003 0.00008 -0.00007 -0.00002 -0.00005 0.00002 0.00002 0.00011 -0.00001 -0.00002 -0.00003 -0.00004 0.00005 0.00027 0.00003 0.00025 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00004 -0.00005 -0.00027 -0.00005 -0.00027 0.00006 0.00002 0.00005 0.00001 0.00007 0.00007 -0.00006 -0.00011 -0.00005 -0.00007 -0.00012 -0.00006 -0.00015 -0.00012 0.00010 0.00013 0.00005 0.00006 0.00009 0.00001 -0.00014 0.00007 -0.00002 0.00020 -0.00007 0.00015 -0.00008 -0.00015 0.00012 0.00009 0.00019 -0.00011 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00002 0.00002 -0.00004 0.00020 -0.00000 0.00001 -0.00026 0.00004 -0.00007 0.00001 0.00006 0.00001 -0.00005 0.00004 -0.00001 -0.00003 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00000 0.00009 -0.00009 0.00006 -0.00013 0.00007 0.00000 -0.00000 0.00020 0.00008 -0.00013 -0.00015 0.00001 -0.00002 0.00001 -0.00005 -0.00007 -0.00007 0.00005 -0.00001 -0.00003 -0.00004 0.00009 -0.00017 0.00003 -0.00004 0.00006 -0.00001 0.00013 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00004 0.00006 0.00005 0.00006 -0.00005 -0.00005 -0.00006 -0.00006 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00005 0.00002 -0.00003 -0.00005 0.00003 0.00009 -0.00042 -0.00046 -0.00032 -0.00049 -0.00054 -0.00039 -0.00010 -0.00007 0.00068 0.00069 0.00052 0.00065 0.00066 0.00049 0.00000 0.00003 0.00011 0.00013 0.00005 0.00007 -0.00003 -0.00008 0.00013 0.00006 0.00011 -0.00009 2.61992 2.06262 2.53597 2.63291 2.06000 2.63292 2.06317 2.61996 2.06001 2.06267 2.53598 2.86882 2.39482 2.86777 2.39506 2.86691 3.00542 2.88799 2.88781 2.31270 2.52756 2.52593 2.50488 2.52889 2.52283 2.50608 2.15675 2.11383 2.01251 2.07663 2.08559 2.12096 2.07919 2.10198 2.10200 2.07666 2.12094 2.08557 2.15666 2.11377 2.01266 1.95253 2.19346 2.13449 1.95322 2.19432 2.13560 1.91551 1.91809 1.89622 1.87440 1.93200 1.92770 2.10624 2.08831 2.08820 1.81644 1.81607 1.92704 1.93836 1.94989 1.87891 1.88202 1.88506 1.93403 1.93203 1.94881 1.87939 1.88213 1.88497 -3.12252 0.01387 0.00352 3.13991 -0.01001 3.09992 3.11725 -0.05601 0.00281 3.14009 -3.13348 0.00381 -0.00279 3.13346 -3.14007 -0.00382 3.12272 -0.00356 -0.01364 -3.13992 0.01003 -3.09990 -3.11745 0.05581 0.00214 3.13410 3.06576 -0.08547 -0.09062 3.12590 -1.25737 0.82555 2.93147 1.79859 -2.40167 -0.29575 0.08761 -3.04472 0.80230 -1.28167 2.90079 -2.34988 1.84934 -0.25139 0.56251 -2.61042 2.62008 -0.55285 -1.55215 1.55811 2.22513 0.14059 -1.96508 -2.22217 -0.13928 1.96910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.001379 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.490969e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 17 17 18 18 18 2 6 14 3 7 4 8 5 9 10 14 12 15 17 16 18 14 15 16 25 19 20 21 22 23 24 1.3864 1.0915 1.342 1.3933 1.0901 1.3933 1.0918 1.3864 1.0901 1.0915 1.342 1.5181 1.2673 1.5176 1.2674 1.5171 1.5903 1.5283 1.5282 1.224 1.3375 1.3367 1.3255 1.3382 1.335 1.3262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 11 11 11 19 19 20 12 12 12 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 17 17 16 18 18 15 16 25 16 25 25 5 13 13 13 13 19 20 21 20 21 21 22 23 24 23 24 24 123.5704 121.1139 115.3103 118.9823 119.4942 121.5229 119.1283 120.4351 120.4361 118.9843 121.5217 119.4934 123.5657 121.1106 115.3184 111.8717 125.6708 122.3024 111.9083 125.7324 122.3569 109.7504 109.8984 108.6344 107.3904 110.7032 110.4577 120.6781 119.6529 119.6442 104.077 104.0574 110.4153 111.0571 111.7211 107.6554 107.834 108.0004 110.822 110.695 111.6607 107.6776 107.8384 107.9929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 17 17 12 17 12 12 12 15 15 15 11 18 11 11 11 16 16 16 15 15 16 16 25 25 14 16 25 14 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 17 17 17 17 17 17 16 16 18 18 18 18 18 18 14 14 14 14 14 14 15 15 15 16 16 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 18 16 18 13 13 19 20 21 19 20 21 13 13 22 23 24 22 23 24 1 5 1 5 1 5 11 11 11 12 12 -178.9085 0.794 0.2027 179.9051 -0.5735 177.6106 178.6073 -3.2086 0.1586 179.9108 -179.5376 0.2146 -0.1569 179.5368 -179.9091 -0.2154 178.9177 -0.2061 -0.7823 -179.9061 0.5752 -177.6091 -178.6171 3.1986 0.1199 179.5695 175.6566 -4.8938 -5.1936 179.0958 -72.0185 47.327 167.979 103.0801 -137.5744 -16.9224 5.0254 -174.4458 45.9294 -73.474 166.173 -134.6751 105.9216 -14.4314 32.2291 -149.5679 150.1132 -31.6837 -88.9341 89.2689 127.4922 8.0596 -112.5982 -127.3246 -7.9867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0159467362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.9178191999999 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3.286229 0.000000 2.144434 1.090103 2.172035 3.403491 3.832767 2.526993 0.000000 3.390383 2.162021 1.091783 2.162037 3.390431 4.331132 2.516313 0.000000 3.832720 3.403489 2.172035 1.090110 2.144449 4.920378 4.326798 2.516320 0.000000 3.286314 3.832112 3.410534 2.187914 1.091515 4.119665 4.920459 4.331152 2.526939 0.000000 3.949610 5.256105 5.965224 5.589776 4.371770 3.594349 5.899554 7.019720 6.428248 4.373343 0.000000 4.375314 5.592803 5.965771 5.253928 3.946527 4.379028 6.432696 7.020305 5.895779 3.588113 1.518113 0.000000 2.538036 3.832994 4.345529 3.832917 2.537929 2.626146 4.682168 5.437240 4.682075 2.626111 2.209894 2.209623 0.000000 1.341977 2.376097 2.755845 2.376080 1.341982 2.060263 3.353645 3.847628 3.353638 2.060377 3.409706 3.410040 1.590290 0.000000 2.875330 4.235208 5.084267 4.882617 3.741358 2.412271 4.832320 6.141148 5.829427 3.992732 1.267259 2.311707 1.528259 2.550913 0.000000 3.745350 4.886599 5.087069 4.236327 2.875547 3.997251 5.834040 6.144020 4.832446 2.409741 2.312311 1.267400 1.528158 2.553146 2.463100 0.000000 5.082605 6.327629 7.159439 6.920412 5.784126 4.531039 6.807215 8.167778 7.776975 5.830770 1.517551 2.700826 3.694217 4.780342 2.442191 3.750267 0.000000 5.817359 6.963674 7.205472 6.367386 5.111246 5.858628 7.823063 8.218429 6.847253 4.549157 2.701192 1.517125 3.691439 4.804898 3.750852 2.442562 3.290724 0.000000 5.395030 6.474660 7.233158 7.038722 6.041973 4.947107 6.912441 8.165265 7.842782 6.127464 2.346896 3.220400 4.385450 5.166753 3.226281 4.278620 1.337508 3.549228 0.000000 6.232743 7.523770 8.285210 7.906143 6.676391 5.716230 8.061718 9.320767 8.695801 6.541702 2.355294 3.050193 4.470966 5.764490 3.439745 4.233606 1.336701 3.123614 2.158744 0.000000 5.178790 6.396805 7.427628 7.406535 6.352131 4.390529 6.691803 8.403085 8.359479 6.570933 2.355603 3.792050 4.191300 5.176473 2.711243 4.656061 1.325520 4.565784 2.152177 2.153798 0.000000 6.270909 7.347868 7.645951 6.933515 5.794788 6.243612 8.117025 8.609096 7.431647 5.370092 3.038055 2.352822 4.492410 5.435842 4.209133 3.424697 3.101318 1.338194 2.880831 2.947568 4.422704 0.000000 6.693896 7.933678 8.257097 7.420806 6.096187 6.610903 8.770134 9.303223 7.920456 5.495705 3.235925 2.348499 4.348185 5.693395 4.312666 3.248612 3.575225 1.335016 4.114394 2.929412 4.735496 2.158245 0.000000 6.234586 7.241739 7.228637 6.200863 5.028629 6.490543 8.193833 8.182775 6.476160 4.258710 3.789227 2.354937 4.197426 5.073603 4.649062 2.705249 4.560155 1.326186 4.693462 4.446568 5.830000 2.153330 2.152867 0.000000 3.106867 4.343950 4.853689 4.345732 3.109300 3.115784 5.144576 5.916383 5.147308 3.120140 3.008761 3.007541 1.223968 2.295870 2.270737 2.267343 4.408902 4.379488 5.317929 5.004369 4.736513 5.357182 4.746524 4.844017 0.000000 C9H6BF6N3 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 0 274.9178191999999 AuxInfo=1/0/N:3,2,4,1,5,11,12,17,18,13,19,20,21,22,23,24,15,16,14/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2/rA:25nC3C3C3C3C3HHHHHC3C3B4NN2N2CCFFFFFFH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s11;s12;s17;s17;s17;s18;s18;s18;s13;/rC:3.0425,1.1474,.2082;4.3042,1.1922,-.3647;4.9399,-.0036,-.6921;4.2893,-1.2092,-.4381;3.028,-1.1838,.1369;2.4702,2.0368,.478;4.7741,2.1577,-.5532;5.933,.0041,-1.1455;4.7472,-2.167,-.6855;2.4447,-2.0809,.3522;-.885,.7544,.3469;-.8924,-.7632,.307;1.0104,-.036,1.1631;2.4332,-.023,.4527;.2219,1.2104,.7627;.2089,-1.2519,.7;-2.0023,1.6579,-.1413;-2.0565,-1.6323,-.13;-2.0575,1.6511,-1.4777;-3.1885,1.2446,.3156;-1.8263,2.9117,.2513;-2.5946,-1.1713,-1.2652;-3.015,-1.6393,.7993;-1.6796,-2.8865,-.3392;1.1787,-.0708,2.375; 0.6105827 0.2411732 0.1917147 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= 313 313 313 313 313 MxSgAt= 25 MxSgA2= 25. 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 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= 313 313 313 313 313 MxSgAt= 25 MxSgA2= 25. 1 4.52692335e+00 5.51326815e-03 -5.53173997e-02 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 6 6 6 6 6 1 1 1 1 1 6 6 5 7 7 7 6 6 9 9 9 9 9 9 1 -0.004238315 0.007442278 0.001731736 0.002660674 0.001491586 -0.001867824 -0.001034597 0.000008995 0.000176436 0.002686805 -0.001401569 -0.001956042 -0.004284956 -0.007528142 0.001277698 0.000644061 -0.000118815 0.000592624 0.000122854 -0.000002991 0.000018970 -0.000015753 -0.000006647 0.000216141 0.000122498 0.000002419 0.000018216 0.000640144 0.000079322 0.000605328 0.006129429 0.003667529 0.009989574 0.005856790 -0.004362321 0.009411617 0.022942652 0.001281765 -0.040039312 0.033169230 -0.000913161 0.031739411 -0.029866049 -0.012238043 0.018971000 -0.029541532 0.011076230 0.019545738 0.000057833 0.000832221 -0.004367132 0.000107344 -0.001031379 -0.004969287 0.001143683 0.000627481 -0.001256541 -0.001246354 -0.000515333 0.000033106 0.000111875 -0.000918690 0.000027843 0.001629143 -0.000004579 -0.000322187 -0.001311819 0.001009170 -0.000520816 0.000164655 0.000320259 0.000242209 -0.006650296 0.001202417 -0.039298507 0.040039312 0.011039581 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1133.59202069702 -1133.59202714986 -0.000006452847 -1133.59202748378 -0.000000333913 -1133.59202749333 -0.000000009553 -1133.59202750074 -0.000000007411 -1133.59202750102 -0.000000000278 -1133.59202750110 -0.000000000078 -1133.59202750107 0.000000000025 -1133.59202750 8 1.125204641159e+03 -5.674273475318e+03 1.912633368011e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572657936 LenY= 1572558270 Requested convergence on RMS density matrix=1.00D-08 within 32 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/CompChem/Gaussian/g16/l716.exe) PT2949.300S Wed Sep 4 16:32:15 2024 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 C C C C C H H H H H C C B N N N C C F F F F F F H 0.115360 -0.041994 0.054493 -0.042015 0.115444 0.107715 0.065725 0.064395 0.065735 0.107735 -0.149187 -0.149527 -0.283802 -0.095137 -0.084637 -0.084124 0.601906 0.602198 -0.180010 -0.184137 -0.163863 -0.182652 -0.182018 -0.163844 0.086239 -0.00000 -24.83865 -24.83832 -24.83756 -24.83744 -24.83703 -24.83641 -14.55220 -14.42859 -14.42850 -10.53608 -10.53597 -10.39945 -10.39943 -10.37934 -10.36674 -10.36672 -10.35645 -10.35641 -6.85690 -1.40127 -1.39897 -1.30535 -1.30345 -1.30323 -1.30192 -1.12925 -1.05489 -0.96421 -0.96193 -0.92165 -0.83801 -0.80476 -0.79064 -0.78399 -0.74415 -0.70455 -0.70401 -0.68599 -0.68013 -0.67778 -0.67585 -0.64085 -0.63970 -0.62320 -0.60588 -0.57953 -0.57636 -0.55917 -0.55565 -0.55423 -0.55066 -0.54813 -0.54346 -0.52370 -0.51320 -0.51061 -0.50680 -0.50414 -0.49984 -0.49355 -0.48957 -0.48872 -0.46723 -0.46282 -0.43874 -0.40350 -0.38452 -0.38150 -0.35589 -0.34419 -0.03030 -0.00179 0.00613 0.10226 0.10823 0.14933 0.15747 0.16973 0.20062 0.20184 0.21484 0.22216 0.22457 0.24472 0.27063 0.28442 0.29229 0.30465 0.30945 0.31448 0.31704 0.32193 0.32474 0.34025 0.34915 0.35401 0.37421 0.38299 0.41926 0.42705 0.43279 0.43824 0.45042 0.46158 0.48145 0.48634 0.50944 0.51543 0.52251 0.53100 0.53221 0.53375 0.55281 0.56455 0.57142 0.58740 0.60722 0.61929 0.62426 0.62912 0.65878 0.66462 0.66903 0.67728 0.68622 0.70962 0.71566 0.72987 0.73856 0.75197 0.75708 0.77021 0.77839 0.77975 0.78687 0.79182 0.80306 0.83122 0.83610 0.86111 0.87215 0.92647 0.99429 1.00407 1.01479 1.02897 1.03725 1.07215 1.08570 1.09297 1.11375 1.15994 1.16729 1.17100 1.18627 1.19845 1.20102 1.20817 1.21647 1.22031 1.23752 1.25618 1.27139 1.28055 1.28505 1.30780 1.32705 1.33497 1.35063 1.36964 1.37761 1.40741 1.41535 1.42423 1.43173 1.46182 1.46609 1.48043 1.48658 1.51829 1.52337 1.52908 1.54938 1.55855 1.58317 1.59894 1.61614 1.62435 1.63642 1.64886 1.67168 1.67594 1.72991 1.73199 1.74467 1.77327 1.77623 1.78092 1.79111 1.80558 1.81881 1.82428 1.86254 1.87067 1.89134 1.90423 1.90821 1.93889 1.94264 1.95042 1.95575 1.97232 1.98422 2.00731 2.00811 2.01428 2.02387 2.03592 2.05340 2.06017 2.07933 2.11341 2.12090 2.13353 2.16182 2.16579 2.18214 2.22507 2.25561 2.30391 2.31342 2.33551 2.35598 2.37564 2.39545 2.40997 2.43494 2.44357 2.47300 2.48075 2.52273 2.59728 2.63224 2.63416 2.65893 2.69939 2.71209 2.74530 2.75344 2.75861 2.80479 2.81149 2.82231 2.86752 2.88529 2.92415 2.99487 3.02958 3.04698 3.09967 3.10047 3.13291 3.13436 3.13864 3.14137 3.14233 3.14578 3.14595 3.14968 3.15722 3.15999 3.16853 3.18509 3.19352 3.20800 3.23788 3.26541 3.27649 3.28292 3.29533 3.34625 3.35810 3.46373 3.52137 3.55272 3.64334 3.67407 3.68151 3.71177 3.75642 3.77975 3.79540 3.94555 3.94707 3.95419 4.00527 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 C C C C C H H H H H C C B N N N C C F F F F F F H 0.109693 -0.049949 0.059391 -0.049969 0.109459 0.099470 0.065257 0.064060 0.065277 0.099862 -0.166656 -0.170761 0.026151 -0.121983 -0.139901 -0.139338 0.606021 0.608339 -0.181113 -0.181248 -0.156655 -0.184320 -0.175933 -0.158849 -0.036306 -0.00000 3.86542446e+00 2.18137319e-03 -6.63199092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.8249 0.0055 -1.6857 9.9685 -73.8356 -106.3087 -107.3747 -0.0576 -6.9762 0.4110 22.0041 -10.4690 -11.5350 -0.0576 -6.9762 0.4110 97.1529 0.9246 -18.8407 5.6975 1.5709 -35.4927 -33.1059 -0.4618 -11.5341 0.2646 -3709.8043 -1405.5124 -404.7191 1.6430 -168.9705 1.8274 -3.6713 6.5281 1.9174 -878.4983 -825.7949 -302.4630 6.8988 -5.5625 -0.5567 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1133.5920275 6.441E-9 2.128E-5 16.6915029,-7.7849714,-8.9065315,-0.0928738,4.3034799,0.2836423 C01 [X(C9H6B1F6N3)] 3.8861897 -0.0249697 0.527494 0.000013221 -0.000009913 0.000003528 -0.000007285 0.000001846 -0.000000277 -0.000001566 0.000000170 -0.000000192 -0.000006025 -0.000002164 -0.000000822 0.000013525 0.000005832 0.000005233 -0.000005531 0.000002502 -0.000003012 0.000001694 0.000000413 0.000003561 0.000000242 -0.000000167 -0.000001168 0.000001810 -0.000001015 0.000001798 -0.000004478 -0.000003272 -0.000006009 -0.000038813 0.000025023 0.000010378 0.000013186 0.000008524 0.000007940 0.000013192 -0.000009276 -0.000074524 0.000017704 0.000006952 0.000011728 0.000012026 -0.000045253 -0.000013144 0.000001468 0.000046854 -0.000007968 -0.000036371 -0.000005049 -0.000046500 -0.000010830 0.000045747 -0.000044223 0.000000777 -0.000001777 0.000018604 0.000028173 0.000003096 0.000019537 0.000010741 -0.000006179 0.000008025 0.000008196 -0.000017507 0.000032763 -0.000006409 -0.000015314 -0.000012554 0.000011527 -0.000025573 0.000005863 -0.000030176 -0.000004499 0.000081437 274.9178191999999 AuxInfo=1/0/N:3,2,4,1,5,11,12,17,18,13,19,20,21,22,23,24,15,16,14/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2/rA:25nC3C3C3C3C3HHHHHC3C3B4NN2N2CCFFFFFFH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s11;s12;s17;s17;s17;s18;s18;s18;s13;/rC:3.095,-1.1627,-.2737;4.3757,-1.2161,.2545;5.029,-.0247,.563;4.3765,1.1851,.3354;3.0957,1.1683,-.1952;2.5088,-2.0481,-.5259;4.8466,-2.1846,.4236;6.0373,-.0391,.9814;4.848,2.1398,.5694;2.5102,2.0692,-.3873;-.8328,-.7482,-.2738;-.8304,.7692,-.2291;1.0373,.0345,-1.1535;2.4839,.0117,-.4934;.2564,-1.2088,-.7293;.2591,1.2533,-.6591;-1.9372,-1.6472,.2507;-1.9738,1.6433,.2508;-1.9456,-1.6442,1.5882;-3.1364,-1.2262,-.1632;-1.7819,-2.9007,-.1515;-2.4743,1.1816,1.4028;-2.9641,1.6583,-.6444;-1.5829,2.8948,.4503;1.1632,.0721,-2.3704; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 69 C1[X(C9H6BF6N3)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP 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 0 274.9178191999999 AuxInfo=1/0/N:3,2,4,1,5,11,12,17,18,13,19,20,21,22,23,24,15,16,14/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2/rA:25nC3C3C3C3C3HHHHHC3C3B4NN2N2CCFFFFFFH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s11;s12;s17;s17;s17;s18;s18;s18;s13;/rC:3.095,-1.1627,-.2737;4.3757,-1.2161,.2545;5.029,-.0247,.563;4.3765,1.1851,.3354;3.0957,1.1683,-.1952;2.5088,-2.0481,-.5259;4.8466,-2.1846,.4236;6.0373,-.0391,.9814;4.848,2.1398,.5694;2.5102,2.0692,-.3873;-.8328,-.7482,-.2738;-.8304,.7692,-.2291;1.0373,.0345,-1.1535;2.4839,.0117,-.4934;.2564,-1.2088,-.7293;.2591,1.2533,-.6591;-1.9372,-1.6472,.2507;-1.9738,1.6433,.2508;-1.9456,-1.6442,1.5882;-3.1364,-1.2262,-.1632;-1.7819,-2.9007,-.1515;-2.4743,1.1816,1.4028;-2.9641,1.6583,-.6444;-1.5829,2.8948,.4503;1.1632,.0721,-2.3704; coments 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 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 19 19 19 19 19 19 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "11_H.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 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 17 17 18 18 18 2 6 14 3 7 4 8 5 9 10 14 12 15 17 16 18 14 15 16 25 19 20 21 22 23 24 1.3864 1.0915 1.342 1.3933 1.0901 1.3933 1.0918 1.3864 1.0901 1.0915 1.342 1.5181 1.2673 1.5176 1.2674 1.5171 1.5903 1.5283 1.5282 1.224 1.3375 1.3367 1.3255 1.3382 1.335 1.3262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 11 11 11 19 19 20 12 12 12 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 17 17 16 18 18 15 16 25 16 25 25 5 13 13 13 13 19 20 21 20 21 21 22 23 24 23 24 24 123.5704 121.1139 115.3103 118.9823 119.4942 121.5229 119.1283 120.4351 120.4361 118.9843 121.5217 119.4934 123.5657 121.1106 115.3184 111.8717 125.6708 122.3024 111.9083 125.7324 122.3569 109.7504 109.8984 108.6344 107.3904 110.7032 110.4577 120.6781 119.6529 119.6442 104.077 104.0574 110.4153 111.0571 111.7211 107.6554 107.834 108.0004 110.822 110.695 111.6607 107.6776 107.8384 107.9929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 17 17 12 17 12 12 12 15 15 15 11 18 11 11 11 16 16 16 15 15 16 16 25 25 14 16 25 14 15 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 17 17 17 17 17 17 16 16 18 18 18 18 18 18 14 14 14 14 14 14 15 15 15 16 16 16 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 18 16 18 13 13 19 20 21 19 20 21 13 13 22 23 24 22 23 24 1 5 1 5 1 5 11 11 11 12 12 12 -178.9085 0.794 0.2027 179.9051 -0.5735 177.6106 178.6073 -3.2086 0.1586 179.9108 -179.5376 0.2146 -0.1569 179.5368 -179.9091 -0.2154 178.9177 -0.2061 -0.7823 -179.9061 0.5752 -177.6091 -178.6171 3.1986 0.1199 179.5695 175.6566 -4.8938 -5.1936 179.0958 -72.0185 47.327 167.979 103.0801 -137.5744 -16.9224 5.0254 -174.4458 45.9294 -73.474 166.173 -134.6751 105.9216 -14.4314 32.2291 -149.5679 150.1132 -31.6837 -88.9341 89.2689 127.4922 8.0596 -112.5982 -127.3246 -7.9867 112.8262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00202 0.00287 0.00434 0.01125 0.01179 0.01289 0.01761 0.01782 0.02179 0.02286 0.02519 0.02629 0.02786 0.03142 0.03188 0.03268 0.04766 0.06421 0.06844 0.10807 0.11339 0.11895 0.12223 0.12339 0.12692 0.12822 0.13214 0.13615 0.14920 0.15080 0.16932 0.17555 0.17634 0.19395 0.19562 0.21055 0.21428 0.22028 0.22921 0.23812 0.24538 0.24782 0.26094 0.26539 0.27549 0.28189 0.29428 0.29675 0.34761 0.36692 0.37011 0.37082 0.37142 0.37162 0.38680 0.39253 0.40165 0.40703 0.41040 0.42467 0.44775 0.45562 0.51200 0.53250 0.56715 0.56853 0.57069 0.67699 0.75164 Angle between quadratic step and forces= 74.34 degrees. 1 2 0.00061334 0.00000033 0.00000031 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.61993 2.06262 2.53597 2.63291 2.06000 2.63293 2.06317 2.61996 2.06001 2.06266 2.53598 2.86882 2.39477 2.86776 2.39504 2.86695 3.00521 2.88799 2.88780 2.31296 2.52752 2.52600 2.50487 2.52882 2.52282 2.50613 2.15671 2.11384 2.01254 2.07663 2.08557 2.12097 2.07918 2.10199 2.10201 2.07667 2.12095 2.08555 2.15663 2.11378 2.01269 1.95253 2.19337 2.13458 1.95317 2.19445 2.13553 1.91551 1.91809 1.89603 1.87432 1.93214 1.92785 2.10623 2.08834 2.08819 1.81649 1.81614 1.92711 1.93831 1.94990 1.87894 1.88206 1.88496 1.93421 1.93199 1.94885 1.87933 1.88214 1.88483 -3.12254 0.01386 0.00354 3.13994 -0.01001 3.09989 3.11728 -0.05600 0.00277 3.14004 -3.13352 0.00375 -0.00274 3.13351 -3.14001 -0.00376 3.12270 -0.00360 -0.01365 -3.13995 0.01004 -3.09986 -3.11746 0.05583 0.00209 3.13408 3.06579 -0.08541 -0.09065 3.12581 -1.25696 0.82601 2.93179 1.79909 -2.40113 -0.29535 0.08771 -3.04465 0.80162 -1.28236 2.90027 -2.35052 1.84868 -0.25188 0.56250 -2.61045 2.61997 -0.55298 -1.55219 1.55804 2.22516 0.14067 -1.96521 -2.22223 -0.13939 1.96919 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00008 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00001 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 0.00000 0.00000 0.00000 -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 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00113 0.00092 0.00131 0.00135 0.00114 0.00011 0.00033 0.00014 0.00036 0.00013 0.00035 -0.00005 -0.00002 0.00019 0.00005 0.00003 -0.00018 2.61991 2.06262 2.53599 2.63291 2.06000 2.63292 2.06317 2.61995 2.06001 2.06267 2.53598 2.86882 2.39483 2.86779 2.39505 2.86691 3.00532 2.88805 2.88792 2.31258 2.52761 2.52589 2.50488 2.52895 2.52280 2.50605 2.15677 2.11382 2.01250 2.07663 2.08560 2.12095 2.07920 2.10198 2.10200 2.07666 2.12093 2.08558 2.15669 2.11377 2.01264 1.95254 2.19352 2.13441 1.95326 2.19424 2.13565 1.91548 1.91805 1.89630 1.87437 1.93199 1.92772 2.10625 2.08828 2.08823 1.81644 1.81604 1.92703 1.93842 1.94987 1.87891 1.88201 1.88505 1.93397 1.93208 1.94885 1.87937 1.88213 1.88495 -3.12251 0.01387 0.00352 3.13990 -0.00996 3.10017 3.11729 -0.05577 0.00276 3.14004 -3.13351 0.00377 -0.00274 3.13349 -3.14002 -0.00379 3.12273 -0.00356 -0.01361 -3.13990 0.00998 -3.10015 -3.11751 0.05556 0.00211 3.13430 3.06561 -0.08539 -0.09064 3.12599 -1.25761 0.82533 2.93127 1.79822 -2.40201 -0.29608 0.08768 -3.04488 0.80271 -1.28123 2.90118 -2.34922 1.85003 -0.25074 0.56261 -2.61012 2.62011 -0.55263 -1.55207 1.55838 2.22511 0.14065 -1.96502 -2.22218 -0.13936 1.96901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.002827 0.000613 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.972437e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 296 A 296 517 315 70 70 1502.8597373688 25 25 25 1.00e+00 60 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 Grimme-D2 -0.0162987214 0.000000 1.386405 0.000000 2.394839 1.393277 0.000000 2.743254 2.402564 1.393284 0.000000 2.332278 2.743309 2.394887 1.386424 0.000000 1.091492 2.187923 3.410498 3.832024 3.286229 0.000000 2.144434 1.090103 2.172035 3.403491 3.832767 2.526993 0.000000 3.390383 2.162021 1.091783 2.162037 3.390431 4.331132 2.516313 0.000000 3.832720 3.403489 2.172035 1.090110 2.144449 4.920378 4.326798 2.516320 0.000000 3.286314 3.832112 3.410534 2.187914 1.091515 4.119665 4.920459 4.331152 2.526939 0.000000 3.949610 5.256105 5.965224 5.589776 4.371770 3.594349 5.899554 7.019720 6.428248 4.373343 0.000000 4.375314 5.592803 5.965771 5.253928 3.946527 4.379028 6.432696 7.020305 5.895779 3.588113 1.518113 0.000000 2.538036 3.832994 4.345529 3.832917 2.537929 2.626146 4.682168 5.437240 4.682075 2.626111 2.209894 2.209623 0.000000 1.341977 2.376097 2.755845 2.376080 1.341982 2.060263 3.353645 3.847628 3.353638 2.060377 3.409706 3.410040 1.590290 0.000000 2.875330 4.235208 5.084267 4.882617 3.741358 2.412271 4.832320 6.141148 5.829427 3.992732 1.267259 2.311707 1.528259 2.550913 0.000000 3.745350 4.886599 5.087069 4.236327 2.875547 3.997251 5.834040 6.144020 4.832446 2.409741 2.312311 1.267400 1.528158 2.553146 2.463100 0.000000 5.082605 6.327629 7.159439 6.920412 5.784126 4.531039 6.807215 8.167778 7.776975 5.830770 1.517551 2.700826 3.694217 4.780342 2.442191 3.750267 0.000000 5.817359 6.963674 7.205472 6.367386 5.111246 5.858628 7.823063 8.218429 6.847253 4.549157 2.701192 1.517125 3.691439 4.804898 3.750852 2.442562 3.290724 0.000000 5.395030 6.474660 7.233158 7.038722 6.041973 4.947107 6.912441 8.165265 7.842782 6.127464 2.346896 3.220400 4.385450 5.166753 3.226281 4.278620 1.337508 3.549228 0.000000 6.232743 7.523770 8.285210 7.906143 6.676391 5.716230 8.061718 9.320767 8.695801 6.541702 2.355294 3.050193 4.470966 5.764490 3.439745 4.233606 1.336701 3.123614 2.158744 0.000000 5.178790 6.396805 7.427628 7.406535 6.352131 4.390529 6.691803 8.403085 8.359479 6.570933 2.355603 3.792050 4.191300 5.176473 2.711243 4.656061 1.325520 4.565784 2.152177 2.153798 0.000000 6.270909 7.347868 7.645951 6.933515 5.794788 6.243612 8.117025 8.609096 7.431647 5.370092 3.038055 2.352822 4.492410 5.435842 4.209133 3.424697 3.101318 1.338194 2.880831 2.947568 4.422704 0.000000 6.693896 7.933678 8.257097 7.420806 6.096187 6.610903 8.770134 9.303223 7.920456 5.495705 3.235925 2.348499 4.348185 5.693395 4.312666 3.248612 3.575225 1.335016 4.114394 2.929412 4.735496 2.158245 0.000000 6.234586 7.241739 7.228637 6.200863 5.028629 6.490543 8.193833 8.182775 6.476160 4.258710 3.789227 2.354937 4.197426 5.073603 4.649062 2.705249 4.560155 1.326186 4.693462 4.446568 5.830000 2.153330 2.152867 0.000000 3.106867 4.343950 4.853689 4.345732 3.109300 3.115784 5.144576 5.916383 5.147308 3.120140 3.008761 3.007541 1.223968 2.295870 2.270737 2.267343 4.408902 4.379488 5.317929 5.004369 4.736513 5.357182 4.746524 4.844017 0.000000 C9H6BF6N3 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 0 274.9178191999999 AuxInfo=1/0/N:3,2,4,1,5,11,12,17,18,13,19,20,21,22,23,24,15,16,14/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2/rA:25nC3C3C3C3C3HHHHHC3C3B4NN2N2CCFFFFFFH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s11;s12;s17;s17;s17;s18;s18;s18;s13;/rC:3.0425,1.1474,.2082;4.3042,1.1922,-.3647;4.9399,-.0036,-.6921;4.2893,-1.2092,-.4381;3.028,-1.1838,.1369;2.4702,2.0368,.478;4.7741,2.1577,-.5532;5.933,.0041,-1.1455;4.7472,-2.167,-.6855;2.4447,-2.0809,.3522;-.885,.7544,.3469;-.8924,-.7632,.307;1.0104,-.036,1.1631;2.4332,-.023,.4527;.2219,1.2104,.7627;.2089,-1.2519,.7;-2.0023,1.6579,-.1413;-2.0565,-1.6323,-.13;-2.0575,1.6511,-1.4777;-3.1885,1.2446,.3156;-1.8263,2.9117,.2513;-2.5946,-1.1713,-1.2652;-3.015,-1.6393,.7993;-1.6796,-2.8865,-.3392;1.1787,-.0708,2.375; 0.6105827 0.2411732 0.1917147 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 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= 313 313 313 313 313 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1133.59202750107 -1133.59202750 1 1.125204636098e+03 -5.674273464498e+03 1.912633362251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572657936 LenY= 1572558270 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7549 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 75 IRICut= 1 DoRegI=T DoRafI=F 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 75 NMatS0= 75 NMatT0= 0 NMatD0= 75 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.03D-14 1.28D-09 XBig12= 6.79D+01 3.80D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.03D-14 1.28D-09 XBig12= 8.90D+00 5.85D-01. 75 vectors produced by pass 2 Test12= 2.03D-14 1.28D-09 XBig12= 2.56D-01 1.22D-01. 75 vectors produced by pass 3 Test12= 2.03D-14 1.28D-09 XBig12= 4.73D-03 8.45D-03. 75 vectors produced by pass 4 Test12= 2.03D-14 1.28D-09 XBig12= 6.09D-05 1.03D-03. 75 vectors produced by pass 5 Test12= 2.03D-14 1.28D-09 XBig12= 3.80D-07 9.06D-05. 74 vectors produced by pass 6 Test12= 2.03D-14 1.28D-09 XBig12= 2.16D-09 5.67D-06. 36 vectors produced by pass 7 Test12= 2.03D-14 1.28D-09 XBig12= 1.08D-11 3.47D-07. 3 vectors produced by pass 8 Test12= 2.03D-14 1.28D-09 XBig12= 4.59D-14 2.88D-08. 1 vectors produced by pass 9 Test12= 2.03D-14 1.28D-09 XBig12= 1.50D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.37D-15 Solved reduced A of dimension 564 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.295 0.223 116.669 -9.010 0.873 82.107 157.852 0.218 143.764 -8.046 1.331 103.253 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2240.900S Wed Sep 4 16:35:28 2024 -24.83865 -24.83832 -24.83756 -24.83744 -24.83703 -24.83641 -14.55220 -14.42859 -14.42850 -10.53608 -10.53598 -10.39945 -10.39943 -10.37934 -10.36674 -10.36672 -10.35645 -10.35641 -6.85690 -1.40127 -1.39897 -1.30535 -1.30345 -1.30323 -1.30192 -1.12925 -1.05489 -0.96421 -0.96193 -0.92165 -0.83801 -0.80476 -0.79064 -0.78399 -0.74415 -0.70455 -0.70401 -0.68599 -0.68013 -0.67778 -0.67585 -0.64085 -0.63970 -0.62320 -0.60588 -0.57953 -0.57636 -0.55917 -0.55565 -0.55423 -0.55066 -0.54813 -0.54346 -0.52370 -0.51320 -0.51061 -0.50680 -0.50414 -0.49984 -0.49355 -0.48957 -0.48872 -0.46723 -0.46282 -0.43874 -0.40350 -0.38452 -0.38150 -0.35589 -0.34419 -0.03030 -0.00179 0.00613 0.10226 0.10823 0.14933 0.15747 0.16973 0.20062 0.20184 0.21484 0.22216 0.22457 0.24472 0.27063 0.28442 0.29229 0.30465 0.30945 0.31448 0.31704 0.32193 0.32474 0.34025 0.34915 0.35401 0.37421 0.38299 0.41926 0.42705 0.43279 0.43824 0.45042 0.46158 0.48145 0.48634 0.50944 0.51543 0.52251 0.53100 0.53221 0.53375 0.55281 0.56455 0.57142 0.58740 0.60722 0.61929 0.62426 0.62912 0.65878 0.66462 0.66903 0.67728 0.68622 0.70962 0.71566 0.72987 0.73856 0.75197 0.75708 0.77021 0.77839 0.77975 0.78687 0.79182 0.80306 0.83122 0.83610 0.86111 0.87215 0.92647 0.99429 1.00407 1.01479 1.02897 1.03725 1.07215 1.08570 1.09297 1.11375 1.15994 1.16729 1.17100 1.18627 1.19845 1.20102 1.20817 1.21647 1.22031 1.23752 1.25618 1.27139 1.28055 1.28505 1.30780 1.32705 1.33497 1.35063 1.36964 1.37761 1.40741 1.41535 1.42423 1.43173 1.46182 1.46609 1.48043 1.48658 1.51829 1.52337 1.52908 1.54938 1.55855 1.58317 1.59894 1.61614 1.62435 1.63642 1.64886 1.67168 1.67594 1.72991 1.73199 1.74467 1.77327 1.77623 1.78092 1.79111 1.80558 1.81881 1.82428 1.86254 1.87067 1.89134 1.90423 1.90821 1.93889 1.94264 1.95042 1.95575 1.97232 1.98422 2.00731 2.00811 2.01428 2.02387 2.03592 2.05340 2.06017 2.07933 2.11341 2.12090 2.13353 2.16182 2.16579 2.18214 2.22507 2.25561 2.30391 2.31342 2.33551 2.35598 2.37564 2.39545 2.40997 2.43494 2.44357 2.47300 2.48075 2.52273 2.59728 2.63224 2.63416 2.65893 2.69939 2.71209 2.74530 2.75344 2.75861 2.80479 2.81149 2.82231 2.86752 2.88529 2.92415 2.99487 3.02958 3.04698 3.09967 3.10047 3.13291 3.13436 3.13864 3.14137 3.14233 3.14578 3.14595 3.14968 3.15722 3.15999 3.16853 3.18509 3.19352 3.20800 3.23788 3.26541 3.27649 3.28292 3.29533 3.34625 3.35810 3.46373 3.52137 3.55272 3.64334 3.67407 3.68151 3.71177 3.75642 3.77975 3.79540 3.94555 3.94707 3.95419 4.00527 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 C C C C C H H H H H C C B N N N C C F F F F F F H 0.109693 -0.049949 0.059392 -0.049969 0.109459 0.099470 0.065257 0.064060 0.065277 0.099862 -0.166656 -0.170762 0.026150 -0.121983 -0.139901 -0.139337 0.606021 0.608339 -0.181113 -0.181248 -0.156655 -0.184320 -0.175932 -0.158849 -0.036306 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C B N N N C C F F F F F F 0.209163 0.015308 0.123452 0.015309 0.209321 -0.166656 -0.170762 -0.010156 -0.121983 -0.139901 -0.139337 0.606021 0.608339 -0.181113 -0.181248 -0.156655 -0.184320 -0.175932 -0.158849 0.00000 3.86542655e+00 2.17962517e-03 -6.63199699e-01 1.57294807e+02 2.22642966e-01 1.16668828e+02 -9.01038733e+00 8.72979280e-01 8.21066713e+01 -3.7776 -0.0001 0.0004 0.0011 2.3412 5.1331 32.4217 33.6966 48.4181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4143 33.6823 48.3986 54.9075 56.3232 123.0576 141.9107 152.3631 202.2813 205.9320 257.2878 293.0007 315.7325 322.2238 412.1004 430.7308 447.6270 474.6037 486.6739 493.1762 550.1580 576.9974 638.0628 651.7530 654.0361 666.3352 713.1133 749.4417 750.5523 777.2472 783.3496 814.6445 816.3122 900.4726 908.2122 941.5140 1004.5904 1009.0970 1041.8625 1051.9564 1055.3113 1079.1691 1088.1136 1104.1075 1128.6795 1141.9526 1168.0961 1174.4317 1217.6806 1227.3702 1242.8296 1259.0721 1288.3401 1341.3780 1365.6327 1379.0360 1404.9144 1511.5648 1529.8090 1672.0649 1718.5762 1731.0945 1779.0806 2498.0857 3225.5052 3241.8074 3244.2841 3251.8285 3254.9957 4.1202 10.9355 12.3163 14.5768 7.1257 16.4334 7.3346 10.6204 7.0313 9.2377 9.7551 10.5592 11.3878 12.9923 2.7688 10.7168 4.2579 7.3333 13.3591 13.1572 16.7576 14.6684 12.4235 11.3584 6.8600 6.3547 1.9516 3.6994 9.7127 5.8070 5.4992 2.7153 7.7823 2.3315 1.2456 1.7461 5.1660 1.3910 1.4100 2.0395 2.1186 2.4468 2.3523 1.9834 2.0754 5.8590 4.5738 1.1027 12.8602 1.1955 12.8124 12.8059 12.8308 3.6167 1.4935 11.3718 12.2451 2.5201 2.3623 6.7985 5.9217 12.6058 12.5720 1.0869 1.0911 1.0920 1.0959 1.0990 1.1026 0.0026 0.0073 0.0170 0.0259 0.0133 0.1466 0.0870 0.1453 0.1695 0.2308 0.3805 0.5341 0.6688 0.7948 0.2770 1.1715 0.5027 0.9732 1.8642 1.8855 2.9884 2.8773 2.9800 2.8427 1.7289 1.6624 0.5847 1.2242 3.2237 2.0669 1.9882 1.0617 3.0554 1.1138 0.6054 0.9119 3.0717 0.8345 0.9017 1.3298 1.3902 1.6789 1.6409 1.4246 1.5577 4.5017 3.6770 0.8962 11.2348 1.0611 11.6602 11.9608 12.5477 3.8341 1.6410 12.7418 14.2401 3.3926 3.2573 11.1987 10.3047 22.2568 23.4447 3.9963 6.6883 6.7614 6.7963 6.8470 6.8830 0.1317 1.1985 0.8798 0.3994 0.9754 0.0540 0.2141 0.2909 3.9657 0.7210 2.2116 6.8643 1.2536 1.3638 0.0193 0.1641 0.1971 5.1728 7.1039 6.8329 0.1801 1.0221 0.2561 0.5986 7.2037 0.0027 37.5995 28.3714 26.9832 26.2915 4.2935 23.8975 0.8576 7.7456 0.8443 4.7634 42.3779 14.7318 2.0195 0.4707 3.4969 50.5143 129.5961 118.1999 52.4948 203.7124 45.2624 3.1137 11.4586 24.9366 452.9579 346.7441 439.6396 0.2380 1.2405 170.2754 165.1861 47.3644 13.8181 4.3831 31.4536 5.9714 5.5640 98.3375 2.0148 4.7075 12.3150 3.0120 8.5578 -0.08 -0.01 -0.22 -0.08 -0.03 -0.23 0.00 -0.05 0.00 0.08 -0.05 0.23 0.08 -0.02 0.22 -0.14 0.01 -0.38 -0.14 -0.04 -0.41 0.00 -0.07 0.00 0.15 -0.06 0.42 0.14 -0.02 0.38 -0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 0.01 0.04 0.01 0.01 -0.04 -0.02 0.05 0.04 -0.01 -0.02 0.03 -0.03 0.00 0.08 0.01 0.04 -0.02 0.01 -0.03 -0.04 0.03 0.02 -0.08 -0.00 0.00 -0.00 -0.08 0.00 -0.02 -0.15 0.01 -0.16 -0.17 0.01 -0.22 -0.13 0.01 -0.14 -0.07 0.00 0.00 -0.06 0.00 0.03 -0.18 0.01 -0.22 -0.23 0.02 -0.34 -0.15 0.01 -0.18 -0.03 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gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.9178191999999 AuxInfo=1/0/N:3,2,4,1,5,11,12,17,18,13,19,20,21,22,23,24,15,16,14/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2/rA:25nC3C3C3C3C3HHHHHC3C3B4NN2N2CCFFFFFFH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s11;s12;s17;s17;s17;s18;s18;s18;s13;/rC:3.095,-1.1627,-.2737;4.3757,-1.2161,.2545;5.029,-.0247,.563;4.3765,1.1851,.3354;3.0957,1.1683,-.1952;2.5088,-2.0481,-.5259;4.8466,-2.1846,.4236;6.0373,-.0391,.9814;4.848,2.1398,.5694;2.5102,2.0692,-.3873;-.8328,-.7482,-.2738;-.8304,.7692,-.2291;1.0373,.0345,-1.1535;2.4839,.0117,-.4934;.2564,-1.2088,-.7293;.2591,1.2533,-.6591;-1.9372,-1.6472,.2507;-1.9738,1.6433,.2508;-1.9456,-1.6442,1.5882;-3.1364,-1.2262,-.1632;-1.7819,-2.9007,-.1515;-2.4743,1.1816,1.4028;-2.9641,1.6583,-.6444;-1.5829,2.8948,.4503;1.1632,.0721,-2.3704; chk=11_H.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 19 19 19 19 19 19 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "11_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 673 A 673 1071 774 70 70 1502.8597373688 25 25 25 1.00e+00 60 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 Grimme-D2 -0.0162987214 0.000000 1.386405 0.000000 2.394839 1.393277 0.000000 2.743254 2.402564 1.393284 0.000000 2.332278 2.743309 2.394887 1.386424 0.000000 1.091492 2.187923 3.410498 3.832024 3.286229 0.000000 2.144434 1.090103 2.172035 3.403491 3.832767 2.526993 0.000000 3.390383 2.162021 1.091783 2.162037 3.390431 4.331132 2.516313 0.000000 3.832720 3.403489 2.172035 1.090110 2.144449 4.920378 4.326798 2.516320 0.000000 3.286314 3.832112 3.410534 2.187914 1.091515 4.119665 4.920459 4.331152 2.526939 0.000000 3.949610 5.256105 5.965224 5.589776 4.371770 3.594349 5.899554 7.019720 6.428248 4.373343 0.000000 4.375314 5.592803 5.965771 5.253928 3.946527 4.379028 6.432696 7.020305 5.895779 3.588113 1.518113 0.000000 2.538036 3.832994 4.345529 3.832917 2.537929 2.626146 4.682168 5.437240 4.682075 2.626111 2.209894 2.209623 0.000000 1.341977 2.376097 2.755845 2.376080 1.341982 2.060263 3.353645 3.847628 3.353638 2.060377 3.409706 3.410040 1.590290 0.000000 2.875330 4.235208 5.084267 4.882617 3.741358 2.412271 4.832320 6.141148 5.829427 3.992732 1.267259 2.311707 1.528259 2.550913 0.000000 3.745350 4.886599 5.087069 4.236327 2.875547 3.997251 5.834040 6.144020 4.832446 2.409741 2.312311 1.267400 1.528158 2.553146 2.463100 0.000000 5.082605 6.327629 7.159439 6.920412 5.784126 4.531039 6.807215 8.167778 7.776975 5.830770 1.517551 2.700826 3.694217 4.780342 2.442191 3.750267 0.000000 5.817359 6.963674 7.205472 6.367386 5.111246 5.858628 7.823063 8.218429 6.847253 4.549157 2.701192 1.517125 3.691439 4.804898 3.750852 2.442562 3.290724 0.000000 5.395030 6.474660 7.233158 7.038722 6.041973 4.947107 6.912441 8.165265 7.842782 6.127464 2.346896 3.220400 4.385450 5.166753 3.226281 4.278620 1.337508 3.549228 0.000000 6.232743 7.523770 8.285210 7.906143 6.676391 5.716230 8.061718 9.320767 8.695801 6.541702 2.355294 3.050193 4.470966 5.764490 3.439745 4.233606 1.336701 3.123614 2.158744 0.000000 5.178790 6.396805 7.427628 7.406535 6.352131 4.390529 6.691803 8.403085 8.359479 6.570933 2.355603 3.792050 4.191300 5.176473 2.711243 4.656061 1.325520 4.565784 2.152177 2.153798 0.000000 6.270909 7.347868 7.645951 6.933515 5.794788 6.243612 8.117025 8.609096 7.431647 5.370092 3.038055 2.352822 4.492410 5.435842 4.209133 3.424697 3.101318 1.338194 2.880831 2.947568 4.422704 0.000000 6.693896 7.933678 8.257097 7.420806 6.096187 6.610903 8.770134 9.303223 7.920456 5.495705 3.235925 2.348499 4.348185 5.693395 4.312666 3.248612 3.575225 1.335016 4.114394 2.929412 4.735496 2.158245 0.000000 6.234586 7.241739 7.228637 6.200863 5.028629 6.490543 8.193833 8.182775 6.476160 4.258710 3.789227 2.354937 4.197426 5.073603 4.649062 2.705249 4.560155 1.326186 4.693462 4.446568 5.830000 2.153330 2.152867 0.000000 3.106867 4.343950 4.853689 4.345732 3.109300 3.115784 5.144576 5.916383 5.147308 3.120140 3.008761 3.007541 1.223968 2.295870 2.270737 2.267343 4.408902 4.379488 5.317929 5.004369 4.736513 5.357182 4.746524 4.844017 0.000000 C9H6BF6N3 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 0 274.9178191999999 AuxInfo=1/0/N:3,2,4,1,5,11,12,17,18,13,19,20,21,22,23,24,15,16,14/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.4,17.2,18.2/rA:25nC3C3C3C3C3HHHHHC3C3B4NN2N2CCFFFFFFH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s11;s12;s17;s17;s17;s18;s18;s18;s13;/rC:3.0425,1.1474,.2082;4.3042,1.1922,-.3647;4.9399,-.0036,-.6921;4.2893,-1.2092,-.4381;3.028,-1.1838,.1369;2.4702,2.0368,.478;4.7741,2.1577,-.5532;5.933,.0041,-1.1455;4.7472,-2.167,-.6855;2.4447,-2.0809,.3522;-.885,.7544,.3469;-.8924,-.7632,.307;1.0104,-.036,1.1631;2.4332,-.023,.4527;.2219,1.2104,.7627;.2089,-1.2519,.7;-2.0023,1.6579,-.1413;-2.0565,-1.6323,-.13;-2.0575,1.6511,-1.4777;-3.1885,1.2446,.3156;-1.8263,2.9117,.2513;-2.5946,-1.1713,-1.2652;-3.015,-1.6393,.7993;-1.6796,-2.8865,-.3392;1.1787,-.0708,2.375; 0.6105827 0.2411732 0.1917147 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 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= 762 762 762 762 762 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1134.33479183426 -1134.47221994527 -0.137428111017 -1134.89387147313 -0.421651527858 -1134.89519064738 -0.001319174251 -1134.89520960507 -0.000018957690 -1134.89522301368 -0.000013408608 -1134.89522343911 -0.000000425431 -1134.89522353402 -0.000000094914 -1134.89522354197 -0.000000007948 -1134.89522354361 -0.000000001635 -1134.89522354378 -0.000000000177 -1134.89522354387 -0.000000000082 -1134.89522354 12 1.130340452697e+03 -5.681585279276e+03 1.913506164387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571649482 LenY= 1571049632 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT3150.400S Wed Sep 4 16:40:00 2024 -24.83449 -24.83424 -24.83381 -24.83330 -24.83274 -24.83263 -14.54111 -14.42156 -14.42145 -10.52973 -10.52961 -10.38531 -10.38528 -10.36549 -10.35291 -10.35289 -10.35039 -10.35016 -6.84747 -1.41993 -1.41769 -1.32747 -1.32665 -1.32554 -1.32514 -1.13421 -1.06404 -0.97301 -0.96892 -0.92640 -0.84881 -0.81715 -0.79343 -0.78810 -0.75205 -0.70805 -0.70460 -0.68943 -0.68502 -0.68243 -0.68008 -0.64485 -0.63630 -0.62539 -0.60823 -0.57816 -0.57448 -0.56264 -0.56047 -0.55725 -0.55487 -0.55239 -0.54744 -0.52792 -0.51787 -0.51589 -0.50911 -0.50444 -0.50304 -0.49528 -0.49445 -0.49317 -0.46849 -0.46550 -0.43766 -0.40163 -0.38780 -0.38330 -0.36010 -0.34821 -0.03157 -0.00363 0.00141 0.09431 0.09564 0.12741 0.13137 0.14095 0.14208 0.15564 0.15984 0.16824 0.18147 0.20477 0.20823 0.21592 0.21766 0.22986 0.23417 0.24299 0.25113 0.25491 0.25751 0.26188 0.26955 0.28051 0.28407 0.29714 0.29973 0.30527 0.30973 0.32358 0.32576 0.33790 0.34067 0.34389 0.34990 0.35338 0.35638 0.35878 0.36710 0.37957 0.38139 0.39160 0.39426 0.40255 0.40563 0.41793 0.42627 0.42896 0.43937 0.44663 0.45035 0.45609 0.46189 0.47407 0.47542 0.48445 0.48530 0.49164 0.49240 0.50748 0.51112 0.51712 0.52461 0.53481 0.53721 0.54831 0.55433 0.56014 0.57054 0.58603 0.60200 0.60982 0.61781 0.62635 0.63299 0.63699 0.65215 0.65576 0.65922 0.66229 0.67021 0.67500 0.68595 0.69400 0.70060 0.70189 0.70681 0.71974 0.72443 0.73789 0.74397 0.74874 0.76110 0.77527 0.78050 0.78847 0.79576 0.80027 0.81629 0.81986 0.82650 0.83307 0.84517 0.86245 0.86517 0.86844 0.87789 0.88430 0.89149 0.90073 0.90792 0.91439 0.92357 0.92944 0.93246 0.93772 0.95739 0.96176 0.98241 0.99644 1.00080 1.00943 1.01281 1.01767 1.02806 1.03329 1.03841 1.04578 1.05775 1.06480 1.06970 1.07385 1.08462 1.09613 1.10898 1.11274 1.12027 1.13587 1.13983 1.15001 1.16080 1.16714 1.17962 1.18874 1.19918 1.21438 1.22271 1.23550 1.23610 1.24524 1.26984 1.28972 1.29422 1.30308 1.31411 1.32265 1.33169 1.33834 1.34121 1.38131 1.38831 1.39542 1.39756 1.40616 1.40842 1.42520 1.44251 1.45251 1.45687 1.48608 1.49112 1.49786 1.50184 1.51039 1.52403 1.53457 1.54220 1.55891 1.56917 1.59865 1.61543 1.61877 1.63584 1.64487 1.64683 1.65649 1.66374 1.69285 1.69471 1.70129 1.71697 1.71837 1.72753 1.72872 1.73604 1.74859 1.76889 1.77890 1.79160 1.79340 1.82585 1.83390 1.84816 1.85273 1.86607 1.87659 1.90594 1.92263 1.92453 1.93607 1.95853 1.97365 1.98634 1.99775 2.00710 2.01120 2.01697 2.02907 2.04014 2.05698 2.07095 2.08289 2.09340 2.10715 2.11178 2.14624 2.14885 2.17388 2.18354 2.20455 2.21295 2.21940 2.21997 2.22710 2.25187 2.27456 2.28305 2.30700 2.31588 2.33353 2.35330 2.36328 2.36940 2.37331 2.39230 2.40323 2.40810 2.41288 2.41671 2.41830 2.42832 2.43623 2.44741 2.45955 2.46570 2.48439 2.49936 2.50563 2.52159 2.53193 2.54030 2.57083 2.58520 2.59455 2.60720 2.61028 2.61690 2.63154 2.63558 2.64910 2.65602 2.67291 2.67861 2.68804 2.71897 2.73064 2.74781 2.76153 2.77687 2.78359 2.81379 2.82006 2.83438 2.83838 2.84358 2.85577 2.86615 2.88079 2.88708 2.90852 2.93738 2.94542 2.95352 2.97838 2.98487 2.99053 3.00702 3.01341 3.03980 3.05006 3.05306 3.05728 3.06552 3.06924 3.08090 3.09158 3.09938 3.10207 3.11031 3.11739 3.12877 3.13988 3.14922 3.15632 3.16050 3.17052 3.18597 3.19214 3.20036 3.20376 3.21671 3.22129 3.23683 3.24943 3.25892 3.26340 3.26745 3.27731 3.28152 3.28745 3.30435 3.30773 3.31679 3.32646 3.33684 3.34506 3.36165 3.36340 3.36698 3.37939 3.38590 3.39964 3.41329 3.41674 3.42489 3.43620 3.44999 3.45959 3.46475 3.48067 3.48665 3.49485 3.50714 3.51573 3.51977 3.52341 3.53580 3.54071 3.56460 3.57427 3.59766 3.60543 3.63954 3.65571 3.66502 3.69329 3.69771 3.70466 3.71739 3.74097 3.74780 3.74940 3.76889 3.78494 3.80528 3.81854 3.82530 3.83463 3.84122 3.84462 3.85749 3.85952 3.86730 3.87120 3.87781 3.89071 3.90739 3.91703 3.93602 3.94640 3.95445 3.95865 3.96647 3.97460 3.98045 4.00044 4.01559 4.01855 4.03539 4.04599 4.05740 4.06253 4.07910 4.08402 4.08780 4.08844 4.09620 4.11847 4.12667 4.14904 4.15561 4.16176 4.16806 4.19962 4.20925 4.22195 4.25054 4.26329 4.26526 4.27104 4.28438 4.28735 4.30658 4.32284 4.34415 4.35501 4.36196 4.36607 4.38627 4.40584 4.43137 4.43736 4.45223 4.48022 4.48973 4.53779 4.57057 4.60740 4.62353 4.63941 4.65197 4.65583 4.66896 4.67614 4.71308 4.72446 4.73810 4.75314 4.76259 4.79652 4.80647 4.83919 4.85477 4.89846 4.92017 4.94495 4.94824 4.96233 4.98273 5.01260 5.01584 5.04482 5.06650 5.07252 5.08377 5.09572 5.12890 5.14718 5.15151 5.18082 5.20847 5.21583 5.23492 5.25504 5.26773 5.27096 5.28289 5.28466 5.32891 5.33145 5.34848 5.35447 5.38210 5.38329 5.41293 5.42188 5.45914 5.46682 5.48680 5.51375 5.53116 5.55372 5.56829 5.60184 5.60616 5.68026 5.71471 5.74953 5.77145 5.77682 5.81527 5.84759 5.86876 6.03529 6.07013 6.09559 6.20522 6.21542 6.27873 6.78859 6.89190 6.89275 6.93364 6.93450 6.93775 6.93834 6.93911 6.94100 6.94531 6.94798 6.94969 6.95036 6.95353 6.95634 6.96081 6.96368 6.97208 6.98696 7.06075 7.06624 7.08318 7.08789 7.09375 7.10464 7.15335 7.15736 7.16761 7.18132 7.23368 7.23871 7.44899 7.46433 7.47047 7.47758 7.48941 7.54929 7.62137 7.62283 7.69887 7.70143 7.70904 7.73510 8.37729 8.38194 8.39995 8.40674 8.40941 8.41940 8.55491 8.56282 8.57695 8.58188 8.65769 8.66745 8.79326 8.79855 8.86953 8.87969 8.88370 8.89799 8.97983 8.98049 9.03531 9.04892 9.08199 9.09607 9.10447 9.10550 9.20619 9.22777 9.24657 9.25129 15.97097 22.92856 23.00006 23.02469 23.17985 23.20676 23.25012 23.35169 23.46408 23.84087 32.42049 32.58838 32.99325 57.24796 57.30773 57.37848 57.38035 57.51152 57.56049 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 C C C C C H H H H H C C B N N N C C F F F F F F H 0.058831 -0.134711 -0.037610 -0.134542 0.058344 0.151861 0.139656 0.144113 0.139751 0.152299 -0.036252 -0.037504 0.095600 -0.024070 -0.297316 -0.299401 0.537161 0.537246 -0.176670 -0.175121 -0.160297 -0.177538 -0.172384 -0.161907 0.010461 -0.00000 9.7421 0.0061 -1.6958 9.8885 -73.7924 -106.9386 -107.9446 -0.0341 -7.0549 0.3572 22.4328 -10.7134 -11.7194 -0.0341 -7.0549 0.3572 100.2093 0.8982 -19.3112 7.7202 1.4026 -36.4918 -32.6835 -0.3359 -11.7195 0.5492 -3712.7289 -1424.3307 -415.0191 2.7210 -178.3565 1.7117 -3.0865 6.4059 1.4462 -882.6161 -830.2858 -308.5780 6.2964 -6.5485 -0.7108 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 BPR 2024-09-04T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1134.8952235 RMSD=9.205e-09 Dipole=3.8537424,-0.0250278,0.5326102 Quadrupole=17.0135285,-7.9661932,-9.0473353,-0.1146382,4.3455977,0.2438887 PG=C01 [X(C9H6B1F6N3)] 0 3.0950300792 -1.162673293 -0.2737253741 0 4.3757464902 -1.2160725788 0.2545097446 0 5.0289924097 -0.0247168222 0.5629936286 0 4.376515402 1.1851285978 0.3354229676 0 3.0957439371 1.168280303 -0.19515531 0 2.5087741581 -2.0481399346 -0.5259296075 0 4.8465923142 -2.1845886192 0.4236388765 0 6.0373338225 -0.0391481074 0.9813590528 0 4.8479957476 2.1397542738 0.5693783861 0 2.5102012082 2.0691906864 -0.387260716 0 -0.8327734241 -0.7482128942 -0.2737571403 0 -0.8304103577 0.7692422246 -0.229127648 0 1.0372680499 0.0345282545 -1.1534694042 0 2.4839078224 0.0117159717 -0.4933676328 0 0.2563938834 -1.2088075202 -0.7292920351 0 0.2591429855 1.2532907557 -0.6590956731 0 -1.9371749276 -1.6472266537 0.250678008 0 -1.9738016953 1.6432934839 0.2508297932 0 -1.9455903697 -1.6442260177 1.5881558331 0 -3.1364102775 -1.2261770297 -0.1632313875 0 -1.7818809311 -2.9006792056 -0.151496835 0 -2.4743469086 1.1815924531 1.4028066794 0 -2.9640890264 1.6583108814 -0.6443650292 0 -1.5829020809 2.894759898 0.4503280056 0 1.1632002288 0.0721473525 -2.3703599429