Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 9-May-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 19 19 50 50 206 (5D, 7F) def2SVP 51 51 C1[X(C5H8BF2IN2)] C1[X(C5H8BF2IN2)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 263.7791764 0 1 AuxInfo=1/0/N:6,7,2,1,4,8,18,19,17,3,5/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.4/rA:19nC3C3NC3NCCB4HHHHHHHHIFF/rB:s1;s2;s3;s1s4;s3;s5;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:2.8931,.6792,-.6754;2.8931,-.6791,-.6754;1.8191,-1.076,.0912;1.153,0,.5571;1.8191,1.076,.0913;1.3896,-2.4481,.3001;1.3895,2.4481,.3001;-.1921,0,1.4164;3.5625,1.3885,-1.1523;3.5626,-1.3884,-1.1523;1.4104,-2.6952,1.3686;.3638,-2.57,-.0739;2.0655,-3.1156,-.2469;.3637,2.5699,-.0738;1.4104,2.6952,1.3686;2.0653,3.1156,-.247;-1.8301,0,-.2097;-.3372,1.2283,2.1921;-.3372,-1.2284,2.1921; /usr/local/CompChem/Gaussian/g16/g16 Output=B_I.log chk=B_I.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 12 12 14 12 14 12 12 11 1 1 1 1 1 1 1 1 127 19 19 12.0000000 12.0000000 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 18.9984032 18.9984032 0 0 2 0 2 0 0 3 1 1 1 1 1 1 1 1 5 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 (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 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 2 5 9 3 10 4 6 5 8 7 11 12 13 14 15 16 17 18 19 1.3583 1.3779 1.0857 1.3779 1.0857 1.3485 1.4528 1.3485 1.5962 1.4528 1.0969 1.0986 1.0962 1.0986 1.0969 1.0962 2.3081 1.46 1.46 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 3 3 3 11 11 12 5 5 5 14 14 15 4 4 4 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 9 9 3 10 10 4 6 6 5 8 8 4 7 7 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 106.7394 130.7902 122.4704 106.7394 130.7903 122.4703 110.326 125.6231 123.9082 105.8659 127.0294 127.0291 110.326 125.623 123.9082 110.3159 109.3842 108.7253 108.927 109.7089 109.7687 109.384 110.316 108.7253 108.927 109.7686 109.7089 102.6365 111.703 111.7031 107.6847 107.6848 114.5615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 2 2 9 9 1 1 10 10 2 2 6 6 2 2 2 4 4 4 3 3 8 8 3 3 3 5 5 5 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 3 10 3 10 4 7 4 7 4 6 4 6 5 8 5 8 11 12 13 11 12 13 1 7 1 7 17 18 19 17 18 19 14 15 16 14 15 16 0.0012 -179.9442 179.9451 -0.0003 -0.3567 -176.1375 179.6937 3.9129 0.3547 176.1357 -179.6943 -3.9133 -0.5647 176.4344 -176.4327 0.5665 120.7572 -119.4459 0.4121 -64.0109 55.7859 175.6439 0.5655 176.4332 -176.4337 -0.5659 -88.193 156.7004 26.9138 88.1906 -26.9161 -156.7026 119.4486 -120.7546 -0.4093 -55.783 64.0139 -175.6409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 218 A 206 A 373 218 809.7654879746 19 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 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00233 0.00993 0.01294 0.01533 0.01736 0.02211 0.02236 0.02430 0.02816 0.04634 0.07625 0.07658 0.07755 0.07769 0.10268 0.12719 0.15999 0.16000 0.16000 0.16000 0.16003 0.16029 0.16049 0.16262 0.17823 0.22585 0.22818 0.24754 0.24810 0.24910 0.25002 0.28298 0.31305 0.33809 0.33838 0.34031 0.34066 0.34107 0.34217 0.35315 0.35338 0.36965 0.37765 0.37885 0.40867 0.43909 0.48449 0.51542 0.54227 0.57967 -4.41515338e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.56728 2.60204 2.05162 2.60205 2.05162 2.54145 2.75336 2.54145 3.08250 2.75336 2.06875 2.07603 2.07076 2.07603 2.06875 2.07076 4.43188 2.58998 2.58998 1.86440 2.28350 2.13528 1.86440 2.28350 2.13528 1.91835 2.18262 2.17881 1.85921 2.20985 2.20984 1.91835 2.18263 2.17880 1.92351 1.90667 1.89206 1.89955 1.92405 1.91798 1.90667 1.92350 1.89206 1.89956 1.91798 1.92405 1.75761 1.94430 1.94430 1.90982 1.90982 1.98421 -0.00004 -3.13646 3.13643 0.00001 -0.00675 -3.06317 3.13943 0.08301 0.00682 3.06321 -3.13941 -0.08301 -0.01087 3.03623 -3.06749 -0.02039 2.18182 -2.01513 0.07465 -1.05740 1.02883 3.11861 0.01084 3.06749 -3.03625 0.02039 -1.51425 2.74522 0.50946 1.51441 -0.50931 -2.74506 2.01516 -2.18180 -0.07462 -1.02883 1.05740 -3.11861 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00016 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00005 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00000 -0.00000 0.00003 0.00004 0.00005 0.00004 0.00000 0.00001 0.00001 0.00005 0.00000 0.00002 -0.00003 -0.00004 -0.00006 -0.00001 0.00000 -0.00002 0.00003 -0.00006 -0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00019 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00005 0.00002 -0.00001 -0.00000 -0.00001 0.00006 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00004 0.00003 0.00002 -0.00002 -0.00001 -0.00005 0.00005 0.00002 0.00001 -0.00001 -0.00003 -0.00011 0.00000 -0.00008 -0.00006 0.00006 -0.00003 0.00009 0.00004 0.00004 -0.00009 -0.00008 -0.00005 -0.00008 -0.00007 0.00009 0.00006 0.00007 -0.00001 0.00009 -0.00001 0.00008 -0.00018 -0.00019 -0.00017 -0.00018 -0.00019 -0.00016 0.00005 0.00002 0.00005 -0.00005 -0.00008 -0.00006 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00008 0.00001 0.00001 -0.00001 -0.00000 -0.00007 0.00007 0.00003 0.00002 -0.00002 -0.00007 -0.00012 -0.00003 -0.00007 -0.00005 0.00004 -0.00001 0.00008 0.00000 0.00004 -0.00009 -0.00005 -0.00001 -0.00003 -0.00003 0.00009 0.00007 0.00008 0.00004 0.00009 0.00000 0.00005 -0.00022 -0.00026 -0.00018 -0.00017 -0.00021 -0.00013 -0.00000 -0.00002 -0.00000 -0.00005 -0.00007 -0.00005 2.56728 2.60205 2.05162 2.60205 2.05162 2.54145 2.75335 2.54146 3.08247 2.75335 2.06875 2.07603 2.07076 2.07603 2.06875 2.07076 4.43180 2.58998 2.58998 1.86440 2.28350 2.13527 1.86440 2.28350 2.13527 1.91836 2.18264 2.17879 1.85920 2.20985 2.20985 1.91835 2.18264 2.17880 1.92350 1.90667 1.89206 1.89954 1.92406 1.91798 1.90667 1.92351 1.89206 1.89954 1.91798 1.92406 1.75769 1.94431 1.94431 1.90981 1.90981 1.98414 0.00003 -3.13643 3.13645 -0.00001 -0.00682 -3.06328 3.13940 0.08294 0.00677 3.06325 -3.13942 -0.08294 -0.01087 3.03627 -3.06758 -0.02044 2.18181 -2.01516 0.07462 -1.05731 1.02890 3.11869 0.01089 3.06758 -3.03625 0.02044 -1.51447 2.74497 0.50929 1.51424 -0.50952 -2.74519 2.01515 -2.18182 -0.07463 -1.02889 1.05733 -3.11867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000717 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.772020e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 2 5 9 3 10 4 6 5 8 7 11 12 13 14 15 16 17 18 19 1.3585 1.3769 1.0857 1.3769 1.0857 1.3449 1.457 1.3449 1.6312 1.457 1.0947 1.0986 1.0958 1.0986 1.0947 1.0958 2.3452 1.3706 1.3706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 3 3 3 11 11 12 5 5 5 14 14 15 4 4 4 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 9 9 3 10 10 4 6 6 5 8 8 4 7 7 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 106.8221 130.8349 122.3424 106.8222 130.8348 122.3424 109.9134 125.0552 124.8363 106.5249 126.615 126.6147 109.9135 125.0553 124.8362 110.2088 109.244 108.4068 108.8365 110.2402 109.8921 109.244 110.2086 108.4069 108.8365 109.8922 110.2401 100.7036 111.4002 111.4003 109.4245 109.4244 113.687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 2 2 9 9 1 1 10 10 2 2 6 6 2 2 2 4 4 4 3 3 8 8 3 3 3 5 5 5 1 1 1 4 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 3 10 3 10 4 7 4 7 4 6 4 6 5 8 5 8 11 12 13 11 12 13 1 7 1 7 17 18 19 17 18 19 14 15 16 14 15 -0.0023 -179.706 179.7042 0.0005 -0.3868 -175.5067 179.8761 4.7561 0.3906 175.5091 -179.8747 -4.7563 -0.6228 173.9631 -175.7543 -1.1684 125.0093 -115.4584 4.277 -60.5846 58.9477 178.6831 0.6213 175.7543 -173.9646 1.1684 -86.7601 157.2896 29.1902 86.7692 -29.1811 -157.2806 115.46 -125.0077 -4.2755 -58.9477 60.5845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0142799600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.7791764 AuxInfo=1/0/N:6,7,2,1,4,8,18,19,17,3,5/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.4/rA:19nC3C3NC3NCCB4HHHHHHHHIFF/rB:s1;s2;s3;s1s4;s3;s5;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:2.8931,.6792,-.6754;2.8931,-.6791,-.6754;1.8191,-1.076,.0913;1.153,0,.5571;1.8191,1.076,.0913;1.3896,-2.4481,.3001;1.3895,2.4481,.3001;-.1921,0,1.4164;3.5625,1.3885,-1.1523;3.5626,-1.3884,-1.1523;1.4104,-2.6952,1.3686;.3638,-2.57,-.0739;2.0655,-3.1156,-.2469;.3637,2.5699,-.0738;1.4104,2.6952,1.3686;2.0653,3.1156,-.2469;-1.8301,0,-.2097;-.3372,1.2283,2.1921;-.3372,-1.2284,2.1921; 0.000000 1.358297 0.000000 2.195850 1.377919 0.000000 2.237860 2.237860 1.348507 0.000000 1.377919 2.195850 2.152030 1.348506 0.000000 3.604406 2.518199 1.452820 2.472857 3.556309 0.000000 2.518199 3.604406 3.556309 2.472857 1.452820 4.896142 0.000000 3.788808 3.788810 2.637941 1.596168 2.637937 3.121010 3.121004 0.000000 1.085694 2.224975 3.264896 3.264293 2.164182 4.642225 2.820357 4.756402 0.000000 2.224976 1.085695 2.164182 3.264293 3.264896 2.820358 4.642226 4.756405 2.776848 0.000000 4.214547 3.231203 2.102462 2.826435 4.002568 1.096865 5.253098 3.135938 5.259539 3.562935 0.000000 4.161220 3.214694 2.092148 2.761469 3.929164 1.098601 5.135434 3.022366 5.202291 3.576470 1.786550 0.000000 3.907496 2.608597 2.082026 3.344501 4.212416 1.096186 5.631182 4.191634 4.831890 2.458499 1.793241 1.795320 0.000000 3.214706 4.161234 3.929157 2.761449 2.092146 5.135420 1.098601 3.022316 3.576491 5.202311 5.558547 5.139901 5.937228 0.000000 3.231190 4.214535 4.002577 2.826457 2.102464 5.253115 1.096865 3.135977 3.562913 5.259522 5.390369 5.558598 6.066623 1.786551 0.000000 2.608597 3.907496 4.212415 3.344500 2.082027 5.631180 1.096186 4.191626 2.458499 4.831890 6.066619 5.937223 6.231146 1.795320 1.793242 0.000000 4.794404 4.794427 3.816431 3.080092 3.816401 4.076676 4.076620 2.308095 5.647712 5.647751 4.500643 3.381789 4.988336 3.381694 4.500637 4.988248 0.000000 4.354178 4.721836 3.791212 2.530395 3.014375 4.480762 2.837078 1.460000 5.139934 5.765475 4.373336 4.478087 5.530914 2.725041 2.425696 3.909369 3.083223 0.000000 4.721844 4.354179 3.014376 2.530397 3.791218 2.837072 4.480768 1.460000 5.765485 5.139934 2.425648 2.725077 3.909357 4.478040 4.373391 5.530924 3.083224 2.456682 0.000000 C5H8BF2IN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.7791764 AuxInfo=1/0/N:6,7,2,1,4,8,18,19,17,3,5/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.4/rA:19nC3C3NC3NCCB4HHHHHHHHIFF/rB:s1;s2;s3;s1s4;s3;s5;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:-2.9679,-.6792,-.8451;-2.968,.6791,-.8451;-1.8671,1.076,-.1177;-1.1847,0,.3239;-1.8671,-1.076,-.1176;-1.4303,2.4481,.0756;-1.4302,-2.4481,.0757;.1905,0,1.1342;-3.6541,-1.3885,-1.2976;-3.6542,1.3884,-1.2977;-1.4127,2.6952,1.1441;-.4187,2.57,-.3351;-2.1255,3.1155,-.4468;-.4186,-2.5699,-.335;-1.4126,-2.6952,1.1442;-2.1253,-3.1156,-.4467;1.7689,0,-.5498;.3635,-1.2283,1.9043;.3635,1.2284,1.9042; 0.9895526 0.4938442 0.4574510 -24.76122 -24.76121 -14.55644 -14.55644 -10.39442 -10.37969 -10.37907 -10.36349 -10.36347 -6.95223 -6.90280 -4.92059 -4.91250 -4.91231 -1.95507 -1.95256 -1.95239 -1.94540 -1.94540 -1.22377 -1.20241 -1.18754 -1.06874 -0.91961 -0.87876 -0.81760 -0.75361 -0.74712 -0.71501 -0.66922 -0.61939 -0.60652 -0.59267 -0.57311 -0.56956 -0.56488 -0.54342 -0.53774 -0.51650 -0.51356 -0.50161 -0.50014 -0.45720 -0.44353 -0.44229 -0.40739 -0.37622 -0.33244 -0.29941 -0.29741 0.02797 0.06449 0.11607 0.13352 0.14399 0.15826 0.16559 0.17348 0.18939 0.19101 0.20982 0.21804 0.22021 0.25421 0.26876 0.27591 0.29826 0.30913 0.32603 0.38213 0.38582 0.41074 0.41338 0.44063 0.45507 0.47236 0.47936 0.48265 0.49671 0.50155 0.51098 0.52288 0.53134 0.53633 0.54223 0.56441 0.57395 0.58916 0.61206 0.61222 0.64470 0.66075 0.66583 0.67994 0.69622 0.72068 0.72795 0.73114 0.74176 0.74313 0.74924 0.75400 0.76854 0.78243 0.80456 0.82269 0.84452 0.88533 0.90259 0.92237 0.95758 0.99277 1.03558 1.05956 1.14299 1.14402 1.21080 1.22317 1.23176 1.23652 1.25846 1.27873 1.27995 1.30335 1.33741 1.37604 1.40686 1.44106 1.44108 1.49972 1.51408 1.56215 1.59136 1.59677 1.60469 1.62394 1.63983 1.65465 1.65735 1.66958 1.70204 1.70375 1.73167 1.77966 1.81941 1.83535 1.83891 1.85089 1.85291 1.87624 1.89764 1.91251 1.92378 1.97747 1.98944 2.02522 2.05602 2.07842 2.08874 2.11251 2.13043 2.15662 2.19619 2.19657 2.29707 2.32872 2.35896 2.36090 2.39488 2.41702 2.46838 2.48595 2.52165 2.55896 2.62958 2.70260 2.72766 2.77357 2.80602 2.81400 2.84394 2.84599 2.90879 2.94997 2.99325 2.99653 3.02226 3.04538 3.19249 3.21421 3.23328 3.24404 3.24730 3.26471 3.34572 3.35041 3.40579 3.54428 3.54466 3.56259 3.76499 3.80630 18.89736 18.93256 19.12793 56.69689 1-A. -8.7267 -0.0002 -3.1187 9.2672 -74.2976 -72.1643 -91.1468 -0.0001 3.3634 -0.0003 4.9053 7.0386 -11.9439 -0.0001 3.3634 -0.0003 32.5916 -0.0010 -16.5318 -4.6836 0.0005 -21.3500 18.6350 -0.0000 -9.7377 0.0001 -1568.4335 -747.0603 -506.8744 -0.0025 38.6393 -0.0001 -0.0013 -44.8515 0.0008 -362.3688 -336.7158 -223.7365 0.0006 -2.0615 0.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.7791764 AuxInfo=1/0/N:6,7,2,1,4,8,18,19,17,3,5/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.4/rA:19nC3C3NC3NCCB4HHHHHHHHIFF/rB:s1;s2;s3;s1s4;s3;s5;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:2.8689,.6793,-.6901;2.8689,-.6792,-.6902;1.8189,-1.0777,.1064;1.1728,0,.5857;1.8188,1.0778,.1064;1.3984,-2.4581,.3081;1.3983,2.4581,.3081;-.2071,0,1.4555;3.5259,1.3892,-1.1832;3.5259,-1.3891,-1.1832;1.3816,-2.6961,1.3765;.3877,-2.5922,-.101;2.1026,-3.1144,-.2155;.3876,2.5922,-.101;1.3816,2.696,1.3766;2.1025,3.1144,-.2154;-1.8045,-.0002,-.2616;-.3325,1.1474,2.1945;-.3323,-1.1474,2.1946; 0.000000 1.358548 0.000000 2.196443 1.376943 0.000000 2.228482 2.228481 1.344878 0.000000 1.376943 2.196442 2.155527 1.344878 0.000000 3.605887 2.514652 1.457014 2.484001 3.566505 0.000000 2.514653 3.605884 3.566504 2.483998 1.457013 4.916230 0.000000 3.811507 3.811507 2.662018 1.631191 2.662014 3.152217 3.152205 0.000000 1.085672 2.225580 3.265417 3.255157 2.161976 4.642444 2.809499 4.777909 0.000000 2.225579 1.085672 2.161976 3.255157 3.265416 2.809495 4.642441 4.777910 2.778348 0.000000 4.228022 3.248194 2.103171 2.817411 4.005768 1.094735 5.263774 3.130349 5.276303 3.585844 0.000000 4.148086 3.187994 2.094018 2.794185 3.944616 1.098587 5.166674 3.081566 5.183775 3.530916 1.783800 0.000000 3.899303 2.596623 2.081334 3.347506 4.214056 1.095799 5.641180 4.222137 4.821263 2.436970 1.797010 1.796351 0.000000 3.188004 4.148076 3.944614 2.794182 2.094018 5.166673 1.098588 3.081554 3.530934 5.183761 5.580030 5.184383 5.959806 0.000000 3.248185 4.228024 4.005763 2.817405 2.103168 5.263771 1.094736 3.130332 3.585832 5.276307 5.392110 5.580026 6.067580 1.783801 0.000000 2.596626 3.899304 4.214057 3.347505 2.081334 5.641183 1.095799 4.222127 2.436976 4.821264 6.067585 5.959809 6.228788 1.796352 1.797009 0.000000 4.741984 4.741916 3.798047 3.095481 3.798147 4.077271 4.077480 2.345248 5.585092 5.584977 4.483588 3.398484 4.996565 3.398748 4.483794 4.996783 0.000000 4.334664 4.680499 3.733616 2.484086 2.998859 4.422021 2.876100 1.370556 5.133647 5.721051 4.287150 4.446668 5.468147 2.806272 2.450553 3.950457 3.084888 0.000000 4.680495 4.334696 2.998904 2.484089 3.733593 2.876201 4.421967 1.370556 5.721037 5.133694 2.450617 2.806434 3.950555 4.446646 4.287045 5.468095 3.084887 2.294804 0.000000 C5H8BF2IN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.7791764 AuxInfo=1/0/N:6,7,2,1,4,8,18,19,17,3,5/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.4/rA:19nC3C3NC3NCCB4HHHHHHHHIFF/rB:s1;s2;s3;s1s4;s3;s5;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:-2.9205,-.6791,-.8884;-2.9204,.6795,-.8883;-1.854,1.0778,-.1136;-1.1982,0,.3521;-1.8541,-1.0777,-.1138;-1.4293,2.4581,.0795;-1.4296,-2.4581,.079;.1994,-.0002,1.1932;-3.5876,-1.3889,-1.3677;-3.5874,1.3895,-1.3675;-1.3904,2.696,1.1473;-.4272,2.5922,-.3505;-2.1442,3.1145,-.4293;-.4276,-2.5922,-.351;-1.3908,-2.6961,1.1469;-2.1446,-3.1143,-.4299;1.7609,0,-.5567;.34,-1.1477,1.9293;.34,1.1471,1.9296; 0.9843904 0.4958631 0.4652042 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 19 MxSgA2= 19. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 19 MxSgA2= 19. 1 -3.43334981e+00 -6.09199132e-05 -1.22698537e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 7 6 7 6 6 5 1 1 1 1 1 1 1 1 53 9 9 -0.002474894 0.000676599 0.001464775 -0.002477295 -0.000677270 0.001460591 -0.003084877 0.001618256 0.001299887 0.018753147 0.000000324 -0.005016258 -0.003085794 -0.001618013 0.001297576 0.001303719 -0.005232678 0.000992617 0.001303154 0.005232753 0.000992123 -0.025859197 -0.000000818 0.042074327 -0.000306180 0.000282559 0.000189132 -0.000306698 -0.000282200 0.000188836 -0.000860184 0.000823414 -0.001261022 0.000339209 0.000050310 0.000357750 0.000123169 0.000642747 -0.000701546 0.000339107 -0.000049980 0.000357730 -0.000860090 -0.000823601 -0.001261106 0.000123096 -0.000642961 -0.000701285 0.000381035 -0.000000191 -0.000521674 0.008325077 -0.042961403 -0.020607040 0.008324495 0.042962155 -0.020605414 0.042962155 0.011554203 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -826.790471080157 -826.790473040356 -0.000001960198 -826.790473165959 -0.000000125603 -826.790473169957 -0.000000003998 -826.790473171256 -0.000000001299 -826.790473171277 -0.000000000021 -826.790473171285 -0.000000000008 -826.790473171 7 6.378150490555e+02 -3.497737324323e+03 1.219792408570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572763536 LenY= 1572715571 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) PT1864.200S Fri May 9 12:44:38 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C N C N C C B H H H H H H H H I F F 0.057432 0.057431 -0.262258 0.188704 -0.262258 0.084083 0.084085 0.294620 0.070937 0.070937 0.098162 0.096074 0.052830 0.096074 0.098160 0.052830 -0.356892 -0.260476 -0.260476 -0.00000 -24.77167 -24.77165 -14.55278 -14.55278 -10.38852 -10.37605 -10.37543 -10.36395 -10.36393 -6.94187 -6.89616 -4.91350 -4.90605 -4.90589 -1.94797 -1.94569 -1.94554 -1.93910 -1.93910 -1.25862 -1.22889 -1.18505 -1.06609 -0.91558 -0.87665 -0.81663 -0.75170 -0.73930 -0.71079 -0.66764 -0.61866 -0.61673 -0.59098 -0.57131 -0.56784 -0.56648 -0.56017 -0.56003 -0.52617 -0.51518 -0.51500 -0.50132 -0.47349 -0.45496 -0.44811 -0.40620 -0.37076 -0.32483 -0.29497 -0.29250 0.03529 0.06746 0.11687 0.13393 0.14686 0.16105 0.17183 0.17518 0.18974 0.19375 0.21101 0.22086 0.22100 0.26186 0.27569 0.28125 0.30075 0.31241 0.32840 0.38793 0.38945 0.41214 0.41866 0.44099 0.45647 0.47269 0.48342 0.49902 0.50385 0.50662 0.52472 0.52520 0.53459 0.54317 0.55661 0.57855 0.58413 0.59235 0.61278 0.62039 0.64647 0.65791 0.66657 0.68205 0.69748 0.71959 0.72876 0.73172 0.74007 0.74346 0.75110 0.75277 0.76753 0.78138 0.80110 0.82551 0.85062 0.88379 0.90413 0.92315 0.95757 0.99552 1.04398 1.06399 1.14301 1.15322 1.21027 1.22899 1.24019 1.24145 1.26494 1.27700 1.28093 1.30574 1.31930 1.36767 1.39909 1.43730 1.44366 1.48098 1.51419 1.55836 1.59144 1.59764 1.61231 1.62941 1.64255 1.65443 1.66696 1.66798 1.70666 1.73220 1.76394 1.78051 1.83622 1.83717 1.83991 1.85205 1.86102 1.87617 1.87913 1.91744 1.92532 1.96076 1.98530 2.00249 2.05674 2.07905 2.08680 2.11365 2.12693 2.16081 2.18288 2.18843 2.30031 2.33063 2.36271 2.36289 2.38876 2.41958 2.47124 2.48893 2.52177 2.55382 2.62899 2.70585 2.73743 2.77385 2.80831 2.81182 2.84708 2.85092 2.91565 2.95097 2.99546 2.99666 3.02069 3.04791 3.19662 3.19914 3.21903 3.22865 3.24807 3.25892 3.36478 3.38736 3.42939 3.56005 3.59974 3.67013 3.88574 3.88634 18.90239 18.93714 19.11275 56.69689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C N C N C C B H H H H H H H H I F F 0.054474 0.054476 -0.260685 0.156998 -0.260689 0.085187 0.085183 0.225220 0.068555 0.068555 0.095696 0.095761 0.054221 0.095766 0.095695 0.054221 -0.401806 -0.183414 -0.183413 -0.00000 -3.40134310e+00 2.42465058e-04 -1.00439923e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6454 0.0006 -2.5529 9.0144 -75.8826 -71.2801 -90.0757 0.0002 4.0272 0.0016 3.1969 7.7994 -10.9962 0.0002 4.0272 0.0016 34.2288 0.0041 -14.1331 -4.6003 -0.0014 -20.1492 18.0866 -0.0002 -8.1161 -0.0011 -1568.9346 -737.2964 -518.6092 0.0061 37.6334 -0.0003 0.0050 -42.4017 -0.0030 -358.1827 -333.3535 -221.7294 -0.0017 -0.7935 0.0024 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -826.7904732 5.112E-9 5.376E-6 2.2482356,5.7986268,-8.0468624,0.0001987,-3.2101267,-0.0000323 C01 [X(C5H8B1F2I1N2)] 3.3798037 0.0001384 -1.0746533 -0.000001432 -0.000007463 -0.000004416 0.000003833 0.000006761 0.000003100 -0.000000446 -0.000005561 -0.000008362 -0.000013032 -0.000000211 0.000011775 0.000001830 0.000005685 -0.000004206 0.000004019 0.000006561 0.000005211 0.000004255 -0.000005601 0.000005983 0.000012959 -0.000001278 -0.000014864 -0.000002070 0.000000665 -0.000002673 -0.000001437 -0.000000669 -0.000001896 -0.000000332 0.000000495 -0.000001432 -0.000000788 -0.000000444 0.000001285 0.000000243 -0.000000544 -0.000001359 0.000000148 0.000000781 0.000001562 -0.000000890 -0.000000134 -0.000001968 0.000000263 0.000000376 -0.000001811 -0.000001662 0.000000566 0.000007615 -0.000002950 -0.000013060 0.000003609 -0.000002512 0.000013076 0.000002846 263.7791764 AuxInfo=1/0/N:6,7,2,1,4,8,18,19,17,3,5/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.4/rA:19nC3C3NC3NCCB4HHHHHHHHIFF/rB:s1;s2;s3;s1s4;s3;s5;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:2.8689,.6793,-.6901;2.8689,-.6792,-.6902;1.8189,-1.0777,.1064;1.1728,0,.5857;1.8188,1.0778,.1064;1.3984,-2.4581,.3081;1.3983,2.4581,.3081;-.2071,0,1.4555;3.5259,1.3892,-1.1832;3.5259,-1.3891,-1.1832;1.3816,-2.6961,1.3765;.3877,-2.5922,-.101;2.1026,-3.1144,-.2155;.3876,2.5922,-.101;1.3816,2.696,1.3766;2.1025,3.1144,-.2154;-1.8045,-.0002,-.2616;-.3325,1.1474,2.1945;-.3323,-1.1474,2.1946; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 51 C1[X(C5H8BF2IN2)] RwB97XD def2SVP Freq #P Geom=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 0 263.7791764 AuxInfo=1/0/N:6,7,2,1,4,8,18,19,17,3,5/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.4/rA:19nC3C3NC3NCCB4HHHHHHHHIFF/rB:s1;s2;s3;s1s4;s3;s5;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:2.8689,.6793,-.6901;2.8689,-.6792,-.6902;1.8189,-1.0777,.1064;1.1728,0,.5857;1.8188,1.0778,.1064;1.3984,-2.4581,.3081;1.3983,2.4581,.3081;-.2071,0,1.4555;3.5259,1.3892,-1.1832;3.5259,-1.3891,-1.1832;1.3816,-2.6961,1.3765;.3877,-2.5922,-.101;2.1026,-3.1144,-.2155;.3876,2.5922,-.101;1.3816,2.696,1.3766;2.1025,3.1144,-.2154;-1.8045,-.0002,-.2616;-.3325,1.1474,2.1945;-.3323,-1.1474,2.1946; 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 12 12 14 12 14 12 12 11 1 1 1 1 1 1 1 1 127 19 19 12.0000000 12.0000000 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 18.9984032 18.9984032 0 0 2 0 2 0 0 3 1 1 1 1 1 1 1 1 5 1 1 3.6000000 3.6000000 4.5500000 3.6000000 4.5500000 3.6000000 3.6000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "B_I.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 2 5 9 3 10 4 6 5 8 7 11 12 13 14 15 16 17 18 19 1.3585 1.3769 1.0857 1.3769 1.0857 1.3449 1.457 1.3449 1.6312 1.457 1.0947 1.0986 1.0958 1.0986 1.0947 1.0958 2.3452 1.3706 1.3706 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 3 3 3 11 11 12 5 5 5 14 14 15 4 4 4 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 9 9 3 10 10 4 6 6 5 8 8 4 7 7 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 106.8221 130.8349 122.3424 106.8222 130.8348 122.3424 109.9134 125.0552 124.8363 106.5249 126.615 126.6147 109.9135 125.0553 124.8362 110.2088 109.244 108.4068 108.8365 110.2402 109.8921 109.244 110.2086 108.4069 108.8365 109.8922 110.2401 100.7036 111.4002 111.4003 109.4245 109.4244 113.687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 9 9 2 2 9 9 1 1 10 10 2 2 6 6 2 2 2 4 4 4 3 3 8 8 3 3 3 5 5 5 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 3 10 3 10 4 7 4 7 4 6 4 6 5 8 5 8 11 12 13 11 12 13 1 7 1 7 17 18 19 17 18 19 14 15 16 14 15 16 -0.0023 -179.706 179.7042 0.0005 -0.3868 -175.5067 179.8761 4.7561 0.3906 175.5091 -179.8747 -4.7563 -0.6228 173.9631 -175.7543 -1.1684 125.0093 -115.4584 4.277 -60.5846 58.9477 178.6831 0.6213 175.7543 -173.9646 1.1684 -86.7601 157.2896 29.1902 86.7692 -29.1811 -157.2806 115.46 -125.0077 -4.2755 -58.9477 60.5845 -178.6833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00128 0.00591 0.00925 0.00948 0.01154 0.01236 0.01882 0.03965 0.04257 0.04979 0.05867 0.05888 0.06054 0.06085 0.08091 0.10289 0.10635 0.11949 0.13471 0.13554 0.13818 0.16550 0.16840 0.17691 0.18042 0.18122 0.18766 0.18830 0.21060 0.22858 0.25510 0.31540 0.31697 0.34373 0.34660 0.34831 0.35458 0.35662 0.35682 0.35860 0.36911 0.38013 0.38319 0.38416 0.40000 0.43521 0.44895 0.48912 0.50929 0.60167 Angle between quadratic step and forces= 67.46 degrees. 1 2 0.00012070 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.56728 2.60204 2.05162 2.60205 2.05162 2.54145 2.75336 2.54145 3.08250 2.75336 2.06875 2.07603 2.07076 2.07603 2.06875 2.07076 4.43188 2.58998 2.58998 1.86440 2.28350 2.13528 1.86440 2.28350 2.13528 1.91835 2.18262 2.17881 1.85921 2.20985 2.20984 1.91835 2.18263 2.17880 1.92351 1.90667 1.89206 1.89955 1.92405 1.91798 1.90667 1.92350 1.89206 1.89956 1.91798 1.92405 1.75761 1.94430 1.94430 1.90982 1.90982 1.98421 -0.00004 -3.13646 3.13643 0.00001 -0.00675 -3.06317 3.13943 0.08301 0.00682 3.06321 -3.13941 -0.08301 -0.01087 3.03623 -3.06749 -0.02039 2.18182 -2.01513 0.07465 -1.05740 1.02883 3.11861 0.01084 3.06749 -3.03625 0.02039 -1.51425 2.74522 0.50946 1.51441 -0.50931 -2.74506 2.01516 -2.18180 -0.07462 -1.02883 1.05740 -3.11861 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00008 0.00002 0.00002 -0.00001 -0.00001 -0.00009 0.00004 -0.00002 0.00005 -0.00001 -0.00004 -0.00018 -0.00004 -0.00018 -0.00003 0.00014 0.00002 0.00019 0.00001 0.00001 -0.00016 -0.00016 -0.00011 -0.00012 -0.00012 0.00009 0.00008 0.00008 0.00002 0.00016 0.00002 0.00016 -0.00008 -0.00012 -0.00003 -0.00008 -0.00012 -0.00003 0.00002 -0.00000 0.00002 -0.00015 -0.00016 -0.00015 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00009 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00008 0.00002 0.00002 -0.00001 -0.00001 -0.00009 0.00004 -0.00002 0.00005 -0.00001 -0.00004 -0.00018 -0.00004 -0.00018 -0.00003 0.00014 0.00002 0.00019 0.00001 0.00001 -0.00016 -0.00016 -0.00011 -0.00012 -0.00012 0.00009 0.00008 0.00008 0.00002 0.00016 0.00002 0.00016 -0.00008 -0.00012 -0.00003 -0.00008 -0.00012 -0.00003 0.00002 -0.00000 0.00002 -0.00015 -0.00016 -0.00015 2.56727 2.60204 2.05162 2.60204 2.05162 2.54146 2.75334 2.54146 3.08247 2.75334 2.06875 2.07603 2.07076 2.07603 2.06875 2.07076 4.43179 2.58997 2.58997 1.86440 2.28351 2.13527 1.86440 2.28351 2.13527 1.91836 2.18264 2.17880 1.85920 2.20985 2.20985 1.91836 2.18264 2.17880 1.92351 1.90668 1.89206 1.89954 1.92406 1.91797 1.90668 1.92350 1.89206 1.89954 1.91797 1.92406 1.75769 1.94432 1.94432 1.90981 1.90981 1.98412 0.00000 -3.13648 3.13648 0.00000 -0.00679 -3.06335 3.13939 0.08283 0.00679 3.06335 -3.13939 -0.08282 -0.01086 3.03624 -3.06765 -0.02056 2.18172 -2.01525 0.07453 -1.05731 1.02891 3.11869 0.01086 3.06765 -3.03624 0.02055 -1.51433 2.74510 0.50943 1.51433 -0.50943 -2.74510 2.01517 -2.18180 -0.07461 -1.02898 1.05724 -3.11876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000288 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.589202e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 2 5 9 3 10 4 6 5 8 7 11 12 13 14 15 16 17 18 19 1.3585 1.3769 1.0857 1.3769 1.0857 1.3449 1.457 1.3449 1.6312 1.457 1.0947 1.0986 1.0958 1.0986 1.0947 1.0958 2.3452 1.3706 1.3706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 3 3 3 11 11 12 5 5 5 14 14 15 4 4 4 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 9 9 3 10 10 4 6 6 5 8 8 4 7 7 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 106.8221 130.8349 122.3424 106.8222 130.8348 122.3424 109.9134 125.0552 124.8363 106.5249 126.615 126.6147 109.9135 125.0553 124.8362 110.2088 109.244 108.4068 108.8365 110.2402 109.8921 109.244 110.2086 108.4069 108.8365 109.8922 110.2401 100.7036 111.4002 111.4003 109.4245 109.4244 113.687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 2 2 9 9 1 1 10 10 2 2 6 6 2 2 2 4 4 4 3 3 8 8 3 3 3 5 5 5 1 1 1 4 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 3 10 3 10 4 7 4 7 4 6 4 6 5 8 5 8 11 12 13 11 12 13 1 7 1 7 17 18 19 17 18 19 14 15 16 14 15 -0.0023 -179.706 179.7042 0.0005 -0.3868 -175.5067 179.8761 4.7561 0.3906 175.5091 -179.8747 -4.7563 -0.6228 173.9631 -175.7543 -1.1684 125.0093 -115.4584 4.277 -60.5846 58.9477 178.6831 0.6213 175.7543 -173.9646 1.1684 -86.7601 157.2896 29.1902 86.7692 -29.1811 -157.2806 115.46 -125.0077 -4.2755 -58.9477 60.5845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 218 A 206 A 206 373 218 50 50 813.3537063268 19 19 19 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 -0.0143128006 0.000000 1.358548 0.000000 2.196443 1.376943 0.000000 2.228482 2.228481 1.344878 0.000000 1.376943 2.196442 2.155527 1.344878 0.000000 3.605887 2.514652 1.457014 2.484001 3.566505 0.000000 2.514653 3.605884 3.566504 2.483998 1.457013 4.916230 0.000000 3.811507 3.811507 2.662018 1.631191 2.662014 3.152217 3.152205 0.000000 1.085672 2.225580 3.265417 3.255157 2.161976 4.642444 2.809499 4.777909 0.000000 2.225579 1.085672 2.161976 3.255157 3.265416 2.809495 4.642441 4.777910 2.778348 0.000000 4.228022 3.248194 2.103171 2.817411 4.005768 1.094735 5.263774 3.130349 5.276303 3.585844 0.000000 4.148086 3.187994 2.094018 2.794185 3.944616 1.098587 5.166674 3.081566 5.183775 3.530916 1.783800 0.000000 3.899303 2.596623 2.081334 3.347506 4.214056 1.095799 5.641180 4.222137 4.821263 2.436970 1.797010 1.796351 0.000000 3.188004 4.148076 3.944614 2.794182 2.094018 5.166673 1.098588 3.081554 3.530934 5.183761 5.580030 5.184383 5.959806 0.000000 3.248185 4.228024 4.005763 2.817405 2.103168 5.263771 1.094736 3.130332 3.585832 5.276307 5.392110 5.580026 6.067580 1.783801 0.000000 2.596626 3.899304 4.214057 3.347505 2.081334 5.641183 1.095799 4.222127 2.436976 4.821264 6.067585 5.959809 6.228788 1.796352 1.797009 0.000000 4.741984 4.741916 3.798047 3.095481 3.798147 4.077271 4.077480 2.345248 5.585092 5.584977 4.483588 3.398484 4.996565 3.398748 4.483794 4.996783 0.000000 4.334664 4.680499 3.733616 2.484086 2.998859 4.422021 2.876100 1.370556 5.133647 5.721051 4.287150 4.446668 5.468147 2.806272 2.450553 3.950457 3.084888 0.000000 4.680495 4.334696 2.998904 2.484089 3.733593 2.876201 4.421967 1.370556 5.721037 5.133694 2.450617 2.806434 3.950555 4.446646 4.287045 5.468095 3.084887 2.294804 0.000000 C5H8BF2IN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.7791764 AuxInfo=1/0/N:6,7,2,1,4,8,18,19,17,3,5/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.4/rA:19nC3C3NC3NCCB4HHHHHHHHIFF/rB:s1;s2;s3;s1s4;s3;s5;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:-2.9205,-.6791,-.8884;-2.9204,.6795,-.8883;-1.854,1.0778,-.1136;-1.1982,0,.3521;-1.8541,-1.0777,-.1138;-1.4293,2.4581,.0795;-1.4296,-2.4581,.079;.1994,-.0002,1.1932;-3.5876,-1.3889,-1.3677;-3.5874,1.3895,-1.3675;-1.3904,2.696,1.1473;-.4272,2.5922,-.3505;-2.1442,3.1145,-.4293;-.4276,-2.5922,-.351;-1.3908,-2.6961,1.1469;-2.1446,-3.1143,-.4299;1.7609,0,-.5567;.34,-1.1477,1.9293;.34,1.1471,1.9296; 0.9843904 0.4958631 0.4652042 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -826.790473171291 -826.790473171 1 6.378150493256e+02 -3.497737323652e+03 1.219792407629e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572763536 LenY= 1572715571 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 5656 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=471589660. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.30D-14 1.67D-09 XBig12= 5.29D+01 3.20D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.30D-14 1.67D-09 XBig12= 5.94D+00 4.20D-01. 57 vectors produced by pass 2 Test12= 1.30D-14 1.67D-09 XBig12= 1.04D-01 6.98D-02. 57 vectors produced by pass 3 Test12= 1.30D-14 1.67D-09 XBig12= 2.05D-03 6.54D-03. 57 vectors produced by pass 4 Test12= 1.30D-14 1.67D-09 XBig12= 2.06D-05 6.89D-04. 57 vectors produced by pass 5 Test12= 1.30D-14 1.67D-09 XBig12= 1.39D-07 7.86D-05. 49 vectors produced by pass 6 Test12= 1.30D-14 1.67D-09 XBig12= 7.01D-10 3.41D-06. 17 vectors produced by pass 7 Test12= 1.30D-14 1.67D-09 XBig12= 3.31D-12 2.36D-07. 3 vectors produced by pass 8 Test12= 1.30D-14 1.67D-09 XBig12= 1.56D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 411 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.551 0.001 104.270 1.943 0.001 81.375 121.224 0.001 117.378 0.511 -0.000 101.322 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT709.300S Fri May 9 12:45:39 2025 -24.77167 -24.77165 -14.55278 -14.55278 -10.38852 -10.37605 -10.37543 -10.36395 -10.36393 -6.94187 -6.89616 -4.91350 -4.90605 -4.90589 -1.94797 -1.94569 -1.94554 -1.93910 -1.93910 -1.25862 -1.22889 -1.18505 -1.06609 -0.91558 -0.87665 -0.81663 -0.75170 -0.73930 -0.71079 -0.66764 -0.61866 -0.61673 -0.59098 -0.57131 -0.56784 -0.56648 -0.56017 -0.56003 -0.52617 -0.51518 -0.51500 -0.50132 -0.47349 -0.45496 -0.44811 -0.40620 -0.37076 -0.32483 -0.29497 -0.29250 0.03529 0.06746 0.11687 0.13393 0.14686 0.16105 0.17183 0.17518 0.18974 0.19375 0.21101 0.22086 0.22100 0.26186 0.27569 0.28125 0.30075 0.31241 0.32840 0.38793 0.38945 0.41214 0.41866 0.44099 0.45647 0.47269 0.48342 0.49902 0.50385 0.50662 0.52472 0.52520 0.53459 0.54317 0.55661 0.57855 0.58413 0.59235 0.61278 0.62039 0.64647 0.65791 0.66657 0.68205 0.69748 0.71959 0.72876 0.73172 0.74007 0.74346 0.75110 0.75277 0.76753 0.78138 0.80110 0.82551 0.85062 0.88379 0.90413 0.92315 0.95757 0.99552 1.04398 1.06399 1.14301 1.15322 1.21027 1.22899 1.24019 1.24145 1.26494 1.27700 1.28093 1.30574 1.31930 1.36767 1.39909 1.43730 1.44366 1.48098 1.51419 1.55836 1.59144 1.59764 1.61231 1.62941 1.64255 1.65443 1.66696 1.66798 1.70666 1.73220 1.76394 1.78051 1.83622 1.83717 1.83991 1.85205 1.86102 1.87617 1.87913 1.91744 1.92532 1.96076 1.98530 2.00249 2.05674 2.07905 2.08680 2.11365 2.12693 2.16081 2.18288 2.18843 2.30031 2.33063 2.36271 2.36289 2.38876 2.41958 2.47124 2.48893 2.52177 2.55382 2.62899 2.70585 2.73743 2.77385 2.80831 2.81182 2.84708 2.85092 2.91565 2.95097 2.99546 2.99666 3.02069 3.04791 3.19662 3.19914 3.21903 3.22865 3.24807 3.25892 3.36478 3.38736 3.42939 3.56005 3.59974 3.67013 3.88574 3.88634 18.90239 18.93714 19.11275 56.69689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C N C N C C B H H H H H H H H I F F 0.054475 0.054476 -0.260686 0.156998 -0.260688 0.085186 0.085183 0.225220 0.068555 0.068555 0.095696 0.095761 0.054221 0.095766 0.095695 0.054221 -0.401806 -0.183414 -0.183413 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 17 18 19 C C N C N C C B I F F 0.123029 0.123031 -0.260686 0.156998 -0.260688 0.330864 0.330865 0.225220 -0.401806 -0.183414 -0.183413 0.00000 -3.40134285e+00 2.40735175e-04 -1.00439982e+00 1.17550651e+02 7.93267972e-04 1.04270086e+02 1.94262309e+00 7.41320660e-04 8.13752838e+01 -9.9946 -4.2190 -3.6079 -0.0007 -0.0006 -0.0006 39.8554 64.4871 122.3448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8177 64.4864 122.3024 132.9110 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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) 0 1-A -826.7904732 2.799E-9 5.376E-6 0.1420356 0.1536769 -826.6367963 -826.6358521 -826.6879556 2.2482334,5.7986273,-8.0468608,0.0002045,-3.2101274,-0.0000328 C01 [X(C5H8B1F2I1N2)] 3.3798034 0.0001401 -1.0746539 -0.0288791 -0.1940366 -0.1141114 0.0381892 0.0371935 0.0319462 -0.0018441 0.1674306 -0.0036555 -0.0288707 0.1940188 -0.1141131 -0.0381888 0.0371917 -0.03194 -0.0018366 -0.1674265 -0.0036607 -0.2434487 -0.0383727 0.0243032 0.1146659 -0.6368908 0.0188378 0.0007547 0.081206 -0.1220399 0.1736833 0.0000002 0.1103498 -0.0000116 0.4334852 -0.0000034 -0.0078584 -0.0000033 -0.1692638 -0.2434049 0.0384006 0.0243079 -0.1146393 -0.6369094 -0.0188523 0.000763 -0.0812127 -0.1220413 0.089637 0.0597025 -0.0331834 0.016153 0.5362865 -0.0561596 -0.030614 -0.0286611 0.1160166 0.0896806 -0.0596937 -0.03318 -0.016159 0.5363109 0.0561635 -0.0306172 0.0286634 0.1160278 1.4739052 0.0000238 0.1793414 0.0000528 1.2368928 0.0000425 0.3676207 0.0000503 1.8299414 0.1181418 -0.0033275 0.0368511 -0.0210879 0.067311 0.0186668 0.0429242 -0.0006865 0.1447695 0.118138 0.0033298 0.0368531 0.0210867 0.0673108 -0.0186701 0.0429184 0.0006901 0.1447702 0.1161364 -0.0349516 -0.0124662 -0.0241055 0.0166939 -0.0173879 -0.0117742 0.0432743 0.0133618 0.0629642 -0.074323 -0.0263857 -0.0181544 0.0394554 0.0335382 -0.0327708 0.0053687 0.0633533 -0.0051505 0.0828497 0.0679035 0.001966 0.0069293 0.0005257 0.0731749 -0.0573613 0.056816 0.0629291 0.0743065 -0.0264018 0.018145 0.0394564 -0.0335479 -0.0327826 -0.0053757 0.0633532 0.11614 0.0349634 -0.0124741 0.0241144 0.0167001 0.017385 -0.011777 -0.0432801 0.0133615 -0.0051514 -0.0828534 0.0679015 -0.001969 0.0069227 -0.0005234 0.0731725 0.057363 0.0568162 -0.8804517 -0.0000426 -0.1818874 -0.0000495 -0.3633053 -0.0000185 -0.2970732 -0.0000244 -0.5516665 -0.4930004 0.0004545 0.0032206 -0.1138278 -0.7205734 -0.4313835 -0.0711693 -0.3089709 -0.8230849 -0.492998 -0.0004486 0.0031711 0.1138199 -0.7204614 0.4313809 -0.0712111 0.308956 -0.8231751 117.4546446|0.0021096|104.2700861|-2.6902824|0.0013601|81.4712899 -0.000001518 -0.000007410 -0.000004349 0.000003906 0.000006824 0.000003037 -0.000000459 -0.000005603 -0.000008351 -0.000013030 -0.000000010 0.000011784 0.000001841 0.000005609 -0.000004237 0.000004010 0.000006515 0.000005220 0.000004272 -0.000005657 0.000005985 0.000012972 -0.000001189 -0.000014861 -0.000002098 0.000000632 -0.000002659 -0.000001422 -0.000000698 -0.000001916 -0.000000330 0.000000488 -0.000001403 -0.000000813 -0.000000444 0.000001276 0.000000261 -0.000000562 -0.000001377 0.000000173 0.000000779 0.000001575 -0.000000890 -0.000000135 -0.000001994 0.000000244 0.000000362 -0.000001802 -0.000001649 0.000000560 0.000007615 -0.000002947 -0.000013097 0.000003585 -0.000002525 0.000013037 0.000002871 263.7791764 AuxInfo=1/0/N:6,7,2,1,4,8,18,19,17,3,5/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.4/rA:19nC3C3NC3NCCB4HHHHHHHHIFF/rB:s1;s2;s3;s1s4;s3;s5;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:2.8689,.6793,-.6901;2.8689,-.6792,-.6902;1.8189,-1.0777,.1064;1.1728,0,.5857;1.8188,1.0778,.1064;1.3984,-2.4581,.3081;1.3983,2.4581,.3081;-.2071,0,1.4555;3.5259,1.3892,-1.1832;3.5259,-1.3891,-1.1832;1.3816,-2.6961,1.3765;.3877,-2.5922,-.101;2.1026,-3.1144,-.2155;.3876,2.5922,-.101;1.3816,2.696,1.3766;2.1025,3.1144,-.2154;-1.8045,-.0002,-.2616;-.3325,1.1474,2.1945;-.3323,-1.1474,2.1946; Gaussian 16 9-May-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 51 C1[X(C5H8BF2IN2)] RwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.7791764 AuxInfo=1/0/N:6,7,2,1,4,8,18,19,17,3,5/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.4/rA:19nC3C3NC3NCCB4HHHHHHHHIFF/rB:s1;s2;s3;s1s4;s3;s5;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:2.8689,.6793,-.6901;2.8689,-.6792,-.6902;1.8189,-1.0777,.1064;1.1728,0,.5857;1.8188,1.0778,.1064;1.3984,-2.4581,.3081;1.3983,2.4581,.3081;-.2071,0,1.4555;3.5259,1.3892,-1.1832;3.5259,-1.3891,-1.1832;1.3816,-2.6961,1.3765;.3877,-2.5922,-.101;2.1026,-3.1144,-.2155;.3876,2.5922,-.101;1.3816,2.696,1.3766;2.1025,3.1144,-.2154;-1.8045,-.0002,-.2616;-.3325,1.1474,2.1945;-.3323,-1.1474,2.1946; chk=B_I.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 12 12 14 12 14 12 12 11 1 1 1 1 1 1 1 1 127 19 19 12.0000000 12.0000000 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 18.9984032 18.9984032 0 0 2 0 2 0 0 3 1 1 1 1 1 1 1 1 5 1 1 3.6000000 3.6000000 4.5500000 3.6000000 4.5500000 3.6000000 3.6000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "B_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 539 A 472 A 472 755 539 50 50 813.3537063268 19 19 19 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 -0.0143128006 0.000000 1.358548 0.000000 2.196443 1.376943 0.000000 2.228482 2.228481 1.344878 0.000000 1.376943 2.196442 2.155527 1.344878 0.000000 3.605887 2.514652 1.457014 2.484001 3.566505 0.000000 2.514653 3.605884 3.566504 2.483998 1.457013 4.916230 0.000000 3.811507 3.811507 2.662018 1.631191 2.662014 3.152217 3.152205 0.000000 1.085672 2.225580 3.265417 3.255157 2.161976 4.642444 2.809499 4.777909 0.000000 2.225579 1.085672 2.161976 3.255157 3.265416 2.809495 4.642441 4.777910 2.778348 0.000000 4.228022 3.248194 2.103171 2.817411 4.005768 1.094735 5.263774 3.130349 5.276303 3.585844 0.000000 4.148086 3.187994 2.094018 2.794185 3.944616 1.098587 5.166674 3.081566 5.183775 3.530916 1.783800 0.000000 3.899303 2.596623 2.081334 3.347506 4.214056 1.095799 5.641180 4.222137 4.821263 2.436970 1.797010 1.796351 0.000000 3.188004 4.148076 3.944614 2.794182 2.094018 5.166673 1.098588 3.081554 3.530934 5.183761 5.580030 5.184383 5.959806 0.000000 3.248185 4.228024 4.005763 2.817405 2.103168 5.263771 1.094736 3.130332 3.585832 5.276307 5.392110 5.580026 6.067580 1.783801 0.000000 2.596626 3.899304 4.214057 3.347505 2.081334 5.641183 1.095799 4.222127 2.436976 4.821264 6.067585 5.959809 6.228788 1.796352 1.797009 0.000000 4.741984 4.741916 3.798047 3.095481 3.798147 4.077271 4.077480 2.345248 5.585092 5.584977 4.483588 3.398484 4.996565 3.398748 4.483794 4.996783 0.000000 4.334664 4.680499 3.733616 2.484086 2.998859 4.422021 2.876100 1.370556 5.133647 5.721051 4.287150 4.446668 5.468147 2.806272 2.450553 3.950457 3.084888 0.000000 4.680495 4.334696 2.998904 2.484089 3.733593 2.876201 4.421967 1.370556 5.721037 5.133694 2.450617 2.806434 3.950555 4.446646 4.287045 5.468095 3.084887 2.294804 0.000000 C5H8BF2IN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.7791764 AuxInfo=1/0/N:6,7,2,1,4,8,18,19,17,3,5/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.4/rA:19nC3C3NC3NCCB4HHHHHHHHIFF/rB:s1;s2;s3;s1s4;s3;s5;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:-2.9205,-.6791,-.8884;-2.9204,.6795,-.8883;-1.854,1.0778,-.1136;-1.1982,0,.3521;-1.8541,-1.0777,-.1138;-1.4293,2.4581,.0795;-1.4296,-2.4581,.079;.1994,-.0002,1.1932;-3.5876,-1.3889,-1.3677;-3.5874,1.3895,-1.3675;-1.3904,2.696,1.1473;-.4272,2.5922,-.3505;-2.1442,3.1145,-.4293;-.4276,-2.5922,-.351;-1.3908,-2.6961,1.1469;-2.1446,-3.1143,-.4299;1.7609,0,-.5567;.34,-1.1477,1.9293;.34,1.1471,1.9296; 0.9843904 0.4958631 0.4652042 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 537 537 537 537 537 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -827.126370211197 -827.191763104624 -0.065392893427 -827.393189195440 -0.201426090816 -827.393915038160 -0.000725842719 -827.393942320621 -0.000027282462 -827.393946644101 -0.000004323480 -827.393946819150 -0.000000175049 -827.393946849910 -0.000000030760 -827.393946852849 -0.000000002940 -827.393946853514 -0.000000000665 -827.393946853604 -0.000000000090 -827.393946853600 0.000000000004 -827.393946854 12 6.406446234857e+02 -3.501566092455e+03 1.220188128589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572271418 LenY= 1571980358 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. PT1119.400S Fri May 9 12:47:16 2025 -24.76779 -24.76778 -14.54199 -14.54197 -10.37739 -10.36265 -10.36190 -10.34926 -10.34925 -6.93213 -6.90085 -4.91639 -4.91113 -4.91100 -1.95129 -1.94964 -1.94953 -1.94493 -1.94493 -1.28279 -1.25410 -1.19027 -1.07330 -0.92024 -0.88055 -0.82214 -0.75269 -0.74444 -0.71400 -0.66935 -0.62506 -0.61592 -0.59171 -0.56961 -0.56741 -0.56662 -0.56180 -0.56172 -0.53055 -0.51476 -0.51459 -0.50203 -0.47984 -0.46079 -0.45142 -0.40493 -0.37066 -0.32807 -0.30117 -0.29811 0.03065 0.05921 0.10040 0.10896 0.11344 0.13221 0.14380 0.14789 0.15004 0.16848 0.17041 0.17998 0.19199 0.19584 0.19842 0.20801 0.21258 0.24053 0.24472 0.25035 0.26179 0.26553 0.27517 0.28341 0.29260 0.30699 0.31728 0.31801 0.32791 0.33035 0.33758 0.34704 0.36455 0.36579 0.37557 0.38399 0.39630 0.40402 0.41509 0.42651 0.42709 0.43209 0.44051 0.45366 0.46402 0.49046 0.49432 0.50448 0.51144 0.51594 0.51687 0.52999 0.53293 0.54472 0.55970 0.58046 0.58278 0.58928 0.60931 0.61538 0.61804 0.62663 0.65009 0.67493 0.68874 0.69323 0.70732 0.71295 0.72892 0.73572 0.73996 0.74536 0.76069 0.76963 0.77942 0.78492 0.78951 0.81770 0.83720 0.85637 0.85941 0.87378 0.88402 0.89923 0.91156 0.91490 0.91534 0.91883 0.93951 0.96583 0.96706 0.98171 0.99026 1.00363 1.00440 1.01960 1.02964 1.03781 1.03833 1.05429 1.05639 1.07053 1.07756 1.08476 1.10268 1.10649 1.11402 1.12454 1.14861 1.15577 1.16507 1.17552 1.19421 1.20436 1.20851 1.23347 1.23593 1.26594 1.26700 1.28107 1.28629 1.33252 1.34216 1.34277 1.35683 1.36011 1.37173 1.37969 1.39214 1.41922 1.42303 1.45993 1.48456 1.48624 1.49390 1.50587 1.50801 1.51292 1.51822 1.53648 1.54722 1.55150 1.55909 1.56691 1.58364 1.58748 1.59867 1.63081 1.63093 1.65357 1.66293 1.67569 1.68074 1.69697 1.70099 1.73841 1.76198 1.78096 1.79907 1.80145 1.82789 1.83503 1.87166 1.87562 1.88279 1.91429 1.92472 1.96199 1.96930 1.98952 1.99581 2.02556 2.04547 2.09494 2.09559 2.13508 2.13770 2.17687 2.17815 2.21062 2.23449 2.23545 2.26545 2.28789 2.28942 2.35707 2.37265 2.39226 2.40648 2.43263 2.46170 2.50389 2.50992 2.53675 2.55020 2.56066 2.59376 2.60885 2.61841 2.63365 2.63921 2.66437 2.67300 2.67961 2.69518 2.72393 2.75800 2.77386 2.78358 2.81277 2.81973 2.85362 2.86690 2.89608 2.89938 2.91613 2.91776 2.93038 2.94937 2.96111 2.97002 2.97470 2.99633 2.99901 3.01485 3.01995 3.04525 3.04564 3.07312 3.08246 3.08973 3.11498 3.12562 3.14826 3.15900 3.17093 3.18193 3.19187 3.19387 3.20562 3.20757 3.22181 3.22475 3.24810 3.25615 3.26166 3.26975 3.28969 3.29081 3.30023 3.31236 3.36812 3.37615 3.38982 3.39834 3.39913 3.41533 3.42658 3.43760 3.44937 3.47402 3.49798 3.50997 3.53643 3.53900 3.56422 3.57667 3.58387 3.58401 3.60567 3.63643 3.64831 3.65365 3.67801 3.69408 3.69475 3.72755 3.74537 3.75292 3.75774 3.76699 3.79180 3.81992 3.84174 3.85458 3.85621 3.89356 3.90222 3.92401 3.93275 3.93687 3.94874 3.95219 3.99649 4.00353 4.00658 4.03050 4.04229 4.06433 4.07964 4.08198 4.11616 4.13282 4.13417 4.14910 4.16065 4.18074 4.21602 4.22985 4.24645 4.27048 4.28485 4.28542 4.31264 4.32844 4.37171 4.38118 4.40561 4.41146 4.47036 4.52877 4.53310 4.53406 4.55094 4.56604 4.58333 4.61327 4.64449 4.69591 4.70774 4.77472 4.79208 4.86940 4.87002 4.88644 4.90960 4.93702 4.94429 4.95730 5.01036 5.01708 5.03149 5.03212 5.09229 5.10684 5.14923 5.16833 5.17472 5.22637 5.26256 5.26429 5.29634 5.30178 5.34400 5.35014 5.38313 5.39333 5.40128 5.40609 5.40644 5.42589 5.47170 5.49795 5.51804 5.52300 5.54053 5.57611 5.58959 5.60060 5.65786 5.66860 5.67047 5.68879 5.77594 5.87770 5.88714 6.01165 6.01407 6.07038 6.19270 6.20556 6.24365 6.64505 6.99073 6.99646 7.00290 7.00380 7.04052 7.06121 7.11080 7.15893 7.17225 7.24640 7.25317 7.39016 7.41003 7.43258 8.50633 8.51934 8.56688 8.62020 8.90545 8.94126 9.00974 9.02186 9.02477 9.04562 15.48577 22.95295 23.43732 23.65392 23.72160 23.80883 33.13286 33.25568 34.86245 34.87476 35.06544 43.05358 57.31527 57.34978 119.80690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C N C N C C B H H H H H H H H I F F -0.072658 -0.072653 -0.050222 0.088078 -0.050220 -0.127798 -0.127798 0.343850 0.154707 0.154706 0.126813 0.127560 0.088949 0.127563 0.126810 0.088949 -0.321597 -0.302521 -0.302518 -0.00000 -8.4970 0.0006 -2.5185 8.8624 -76.3242 -71.9997 -90.9707 0.0002 4.1525 0.0016 3.4406 7.7651 -11.2058 0.0002 4.1525 0.0016 33.5897 0.0045 -14.2574 -5.1939 -0.0014 -20.5693 17.5050 -0.0003 -8.6312 -0.0010 -1585.3145 -752.0409 -534.2521 0.0061 40.2157 -0.0010 0.0051 -42.2948 -0.0031 -362.2333 -337.3065 -227.0578 -0.0017 0.5685 0.0024 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 AIMARA 2025-05-09T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-827.3939469 RMSD=4.901e-09 Dipole=3.3217437,0.0001342,-1.0598834 Quadrupole=2.4254546,5.7731954,-8.1986499,0.0002058,-3.3102128,-0.0000273 PG=C01 [X(C5H8B1F2I1N2)] 0 2.8689495285 0.6793113437 -0.6901362892 0 2.8689462731 -0.6792369879 -0.6901765673 0 1.8188557417 -1.0777484777 0.1063606928 0 1.1727742168 0.0000023624 0.5856611365 0 1.8188288064 1.0777783858 0.1063824683 0 1.3983654657 -2.4581083593 0.3080627088 0 1.3983011553 2.4581218188 0.308114523 0 -0.2071232474 -0.0000188401 1.4555271132 0 3.5259420976 1.3892247133 -1.1831550489 0 3.525940536 -1.3891235953 -1.18323155 0 1.3816469156 -2.6960618549 1.3764933649 0 0.3876506605 -2.5921940682 -0.1010468751 0 2.1026162642 -3.1143710313 -0.2155071465 0 0.3875828484 2.5921892637 -0.1009934578 0 1.3815757141 2.6960483734 1.3765514302 0 2.1025353633 3.1144166655 -0.2154372702 0 -1.8044914852 -0.0002024461 -0.261623043 0 -0.3324542778 1.1474199751 2.1945130119 0 -0.3323380867 -1.1473843011 2.1946473383