Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 41 41 183 (5D, 7F) def2SVP 48 48 C1[X(C6H9BIN)] C1[X(C6H9BIN)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 223.78636999999998 0 1 AuxInfo=1/0/N:13,4,5,3,1,2,10,18,17/CRV:2.3,3.3,4.3,5.3,6.3,7.4/rA:18nC3C3C3C3C3HHHHB4HHCHHHNI/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;/rC:.8576,1.2988,-.0006;-.6118,-.605,0;.4987,-1.4178,.0004;1.8101,-.9107,.0005;1.9571,.4915,-.0003;.9306,2.3853,-.0013;.3334,-2.497,.0005;2.6732,-1.576,.001;2.9441,.9568,-.0008;-1.5439,1.7279,.0008;-2.4695,1.2475,.5529;-1.2199,2.7143,.5615;-1.9983,-1.1627,-.0006;-2.5689,-.8368,.8839;-2.5682,-.8358,-.8853;-1.9569,-2.2592,-.0012;-.4568,.8017,.0001;-2.0994,2.2133,-2.0825; /usr/local/CompChem/Gaussian/g16/g16 Output=40_I_p.log chk=40_I_p.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 12 12 12 12 12 1 1 1 1 11 1 1 12 1 1 1 14 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 126.9004000 0 0 0 0 0 1 1 1 1 3 1 1 0 1 1 1 2 5 -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 1 1 1 2 2 2 3 3 4 4 5 10 10 10 10 13 13 13 5 6 17 3 13 17 4 7 5 8 9 11 12 17 18 14 15 16 1.3641 1.0889 1.4052 1.3761 1.4945 1.4153 1.4061 1.0919 1.4099 1.0897 1.0912 1.18 1.18 1.4281 2.21 1.1019 1.1019 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 11 12 12 17 2 2 2 14 14 15 1 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 6 17 17 13 17 17 4 7 7 5 8 8 4 9 9 12 17 18 17 18 18 14 15 16 15 16 16 2 10 10 122.4444 122.9934 114.5622 121.891 119.9134 118.1956 122.6639 117.4973 119.8388 117.1169 121.242 121.641 120.308 118.4732 121.2188 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 111.6971 111.6843 109.7424 106.7945 108.3894 108.3986 117.0044 118.8548 124.1408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 5 5 6 6 13 13 17 17 3 3 3 17 17 17 3 3 13 13 2 2 7 7 3 3 8 8 11 11 12 12 18 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 5 5 5 5 17 17 17 17 3 3 3 3 13 13 13 13 13 13 17 17 17 17 4 4 4 4 5 5 5 5 17 17 17 17 17 17 4 9 4 9 2 10 2 10 4 7 4 7 14 15 16 14 15 16 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 1 2 -179.9977 -0.0033 0.0161 -179.9895 -0.0556 179.9508 179.9572 -0.0364 179.9704 -0.0124 -0.0249 179.9923 120.2093 -120.2615 -0.0244 -59.7954 59.7338 179.9709 0.0588 -179.948 -179.9366 0.0566 -0.0158 179.9906 179.9666 -0.027 0.0204 -179.9739 -179.986 0.0198 -150.2764 29.7305 -30.2764 149.7305 89.7236 -90.2695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 193 A 183 A 330 193 538.2540894952 18 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 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00660 0.01007 0.01611 0.01654 0.01987 0.02037 0.02155 0.02178 0.02230 0.02320 0.02790 0.06311 0.07253 0.07432 0.08550 0.10333 0.11865 0.15661 0.15948 0.16000 0.16003 0.16034 0.16118 0.16325 0.16423 0.20913 0.22089 0.22614 0.24146 0.24857 0.26150 0.26186 0.30210 0.32608 0.33462 0.33511 0.33835 0.34482 0.34627 0.34699 0.34873 0.35442 0.42921 0.43712 0.46655 0.49307 0.53056 0.55586 -4.58344692e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.60997 2.05950 2.54570 2.64070 2.82321 2.56030 2.62203 2.06051 2.63235 2.06305 2.05949 2.28434 2.28909 3.01290 4.30533 2.07702 2.07991 2.07219 2.13454 2.14063 2.00799 2.11153 2.08283 2.08877 2.10696 2.06977 2.10645 2.07383 2.10138 2.10797 2.06490 2.08956 2.12873 2.00813 1.92509 1.90176 1.87859 1.88784 1.85616 1.93334 1.92338 1.92336 1.86638 1.90656 1.90986 2.09720 2.03935 2.14641 -3.13529 0.00458 -0.00102 3.13885 -0.00408 -3.12339 3.13068 0.01137 3.12644 -0.01024 -0.00509 3.14142 2.05659 -2.16476 -0.05527 -1.09510 0.96673 3.07623 0.00704 3.12493 -3.12462 -0.00673 0.00006 -3.13872 3.13664 -0.00214 0.00294 -3.13690 -3.14148 0.00187 -2.55040 0.61416 -0.34677 2.81779 1.67315 -1.44547 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00010 -0.00002 -0.00003 0.00010 0.00000 0.00003 -0.00004 -0.00002 -0.00005 0.00003 -0.00002 0.00008 0.00010 -0.00004 0.00013 0.00001 0.00001 -0.00002 -0.00005 -0.00003 0.00008 -0.00012 -0.00005 0.00017 -0.00004 0.00004 0.00000 0.00010 -0.00007 -0.00003 -0.00004 0.00000 0.00004 -0.00030 0.00016 0.00003 0.00006 -0.00002 0.00009 -0.00001 -0.00001 -0.00007 -0.00003 0.00007 0.00005 0.00007 -0.00006 -0.00000 -0.00005 -0.00008 -0.00001 -0.00004 0.00005 -0.00005 0.00009 -0.00002 0.00004 -0.00001 0.00005 0.00001 -0.00015 -0.00020 -0.00019 -0.00017 -0.00022 -0.00021 -0.00007 0.00004 -0.00005 0.00006 -0.00002 0.00001 0.00003 0.00006 -0.00000 0.00002 -0.00003 -0.00001 0.00060 0.00049 0.00037 0.00026 0.00042 0.00031 -0.00005 0.00000 0.00008 -0.00002 -0.00000 -0.00001 0.00003 0.00000 0.00004 -0.00001 0.00001 -0.00008 -0.00011 0.00002 0.00007 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00006 0.00001 -0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00019 -0.00006 0.00000 0.00001 -0.00006 -0.00011 -0.00002 0.00004 -0.00000 -0.00003 0.00001 -0.00000 -0.00000 0.00007 -0.00006 0.00004 0.00003 -0.00001 -0.00003 0.00011 0.00011 0.00006 0.00006 0.00006 0.00003 0.00008 0.00005 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00014 -0.00014 -0.00012 -0.00012 0.00002 -0.00004 0.00005 -0.00001 -0.00005 -0.00003 0.00001 0.00003 -0.00004 -0.00004 0.00016 0.00016 0.00005 0.00005 0.00004 -0.00002 0.00005 0.00008 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00020 0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00006 -0.00006 -0.00004 0.00011 -0.00003 0.00004 -0.00001 0.00007 -0.00004 -0.00003 -0.00002 0.00001 0.00002 -0.00011 0.00010 0.00003 0.00007 -0.00007 -0.00001 -0.00003 0.00003 -0.00007 -0.00006 0.00008 0.00005 0.00006 0.00000 -0.00006 -0.00001 -0.00005 -0.00002 -0.00006 0.00016 0.00006 0.00015 0.00005 0.00009 0.00002 0.00013 0.00006 -0.00013 -0.00020 -0.00016 -0.00017 -0.00024 -0.00021 -0.00021 -0.00010 -0.00017 -0.00006 -0.00000 -0.00004 0.00008 0.00004 -0.00005 -0.00002 -0.00002 0.00002 0.00056 0.00045 0.00053 0.00043 0.00047 0.00037 2.61001 2.05948 2.54574 2.64078 2.82320 2.56032 2.62202 2.06050 2.63235 2.06306 2.05948 2.28434 2.28907 3.01288 4.30553 2.07703 2.07991 2.07216 2.13452 2.14059 2.00805 2.11147 2.08279 2.08888 2.10693 2.06981 2.10644 2.07390 2.10134 2.10794 2.06488 2.08956 2.12875 2.00802 1.92519 1.90179 1.87866 1.88776 1.85615 1.93331 1.92341 1.92329 1.86632 1.90664 1.90991 2.09726 2.03935 2.14635 -3.13530 0.00453 -0.00105 3.13879 -0.00392 -3.12333 3.13082 0.01142 3.12653 -0.01023 -0.00495 3.14147 2.05647 -2.16496 -0.05543 -1.09527 0.96649 3.07602 0.00683 3.12482 -3.12479 -0.00680 0.00006 -3.13875 3.13672 -0.00209 0.00288 -3.13691 -3.14150 0.00189 -2.54985 0.61461 -0.34624 2.81822 1.67363 -1.44510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.001065 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.284814e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 3 4 4 5 10 10 10 10 13 13 13 5 6 17 3 13 17 4 7 5 8 9 11 12 17 18 14 15 16 1.3811 1.0898 1.3471 1.3974 1.494 1.3549 1.3875 1.0904 1.393 1.0917 1.0898 1.2088 1.2113 1.5944 2.2783 1.0991 1.1006 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 11 12 12 17 2 2 2 14 14 15 1 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 6 17 17 13 17 17 4 7 7 5 8 8 4 9 9 12 17 18 17 18 18 14 15 16 15 16 16 2 10 10 122.3004 122.6492 115.0492 120.982 119.3376 119.6779 120.7196 118.5888 120.6909 118.8219 120.4003 120.7776 118.3099 119.7227 121.9673 115.0573 110.2998 108.9627 107.6355 108.1652 106.3502 110.772 110.2016 110.2004 106.9355 109.2377 109.4269 120.1605 116.846 122.9804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 5 5 6 6 13 13 17 17 3 3 3 17 17 17 3 3 13 13 2 2 7 7 3 3 8 8 11 11 12 12 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 5 5 5 5 17 17 17 17 3 3 3 3 13 13 13 13 13 13 17 17 17 17 4 4 4 4 5 5 5 5 17 17 17 17 17 4 9 4 9 2 10 2 10 4 7 4 7 14 15 16 14 15 16 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 1 -179.6389 0.2625 -0.0586 179.8428 -0.2339 -178.9569 179.3745 0.6515 179.1318 -0.5869 -0.2914 179.9899 117.8342 -124.0318 -3.1666 -62.7445 55.3895 176.2547 0.4034 179.0451 -179.0275 -0.3858 0.0034 -179.8353 179.7162 -0.1225 0.1682 -179.7309 -179.9938 0.1072 -146.1273 35.1889 -19.8685 161.4478 95.8647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0118245486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.78636999999998 AuxInfo=1/0/N:13,4,5,3,1,2,10,18,17/CRV:2.3,3.3,4.3,5.3,6.3,7.4/rA:18nC3C3C3C3C3HHHHB4HHCHHHNI/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;/rC:.8576,1.2988,-.0006;-.6118,-.605,0;.4987,-1.4178,.0005;1.8101,-.9108,.0005;1.9571,.4915,-.0003;.9306,2.3853,-.0013;.3334,-2.497,.0005;2.6732,-1.576,.001;2.9441,.9568,-.0008;-1.5439,1.7279,.0008;-2.4695,1.2475,.5529;-1.2199,2.7143,.5615;-1.9983,-1.1627,-.0006;-2.5689,-.8368,.8839;-2.5682,-.8358,-.8853;-1.9569,-2.2592,-.0012;-.4568,.8017,.0001;-2.0994,2.2133,-2.0825; 0.000000 2.404918 0.000000 2.740191 1.376051 0.000000 2.406176 2.441116 1.406073 0.000000 1.364073 2.793061 2.402529 1.409920 0.000000 1.088896 3.364639 3.827479 3.411373 2.154089 0.000000 3.831885 2.114960 1.091858 2.167242 3.401093 4.918697 0.000000 3.400157 3.425465 2.180321 1.089687 2.187976 4.327612 2.514558 0.000000 2.114422 3.883754 3.408615 2.184844 1.091232 2.468817 4.329483 2.547165 0.000000 2.439493 2.512247 3.750601 4.267549 3.712869 2.560323 4.623234 5.357193 4.553799 0.000000 3.373216 2.681201 4.027258 4.824806 4.524629 3.628005 4.709909 5.892744 5.449660 1.180000 0.000000 2.575958 3.420982 4.510227 4.757849 3.917887 2.247158 5.466781 5.820415 4.554622 1.180000 1.926932 0.000000 3.770307 1.494514 2.509987 3.816801 4.287358 4.600713 2.686577 4.689812 5.377734 2.926057 2.517406 3.994100 0.000000 4.133291 2.159960 3.244680 4.467886 4.799022 4.838575 3.458384 5.367116 5.864567 2.899686 2.112754 3.812344 1.101908 0.000000 4.132212 2.159811 3.244839 4.467692 4.798229 4.837177 3.458909 5.367137 5.863583 2.899418 2.533395 4.063750 1.101919 1.769208 0.000000 4.536603 2.132052 2.595697 4.001085 4.783849 5.468887 2.302615 4.680235 5.861936 4.008429 3.587038 5.059203 1.097330 1.783605 1.783718 0.000000 1.405195 1.415286 2.416393 2.841038 2.433684 2.105313 3.392098 3.930688 3.404431 1.428145 2.134355 2.134355 2.497071 2.815504 2.814893 3.408777 0.000000 3.730112 3.806946 4.926749 5.420576 4.873871 3.679880 5.696017 6.440255 5.599038 2.210000 2.831083 2.831083 3.967554 4.280557 3.309074 4.935148 3.004635 0.000000 C6H9BIN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.78636999999998 AuxInfo=1/0/N:13,4,5,3,1,2,10,18,17/CRV:2.3,3.3,4.3,5.3,6.3,7.4/rA:18nC3C3C3C3C3HHHHB4HHCHHHNI/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;/rC:-1.5236,-1.3865,.5306;-1.7285,.9671,.0807;-2.94,.711,-.5196;-3.4807,-.5834,-.6158;-2.7247,-1.6382,-.0649;-.9114,-2.1742,.967;-3.4879,1.5607,-.9318;-4.4427,-.7597,-1.0962;-3.0806,-2.6691,-.1028;.2893,.066,1.2755;.3414,1.133,1.7768;.4191,-.7644,2.1038;-1.1697,2.3501,.1729;-1.0118,2.6568,1.2194;-.1939,2.4295,-.3329;-1.8615,3.0614,-.2957;-.9754,-.0966,.6324;1.9059,-.1254,-.2192; 2.1284149 0.5147603 0.4541326 -14.53873 -10.40198 -10.39010 -10.37291 -10.35372 -10.35346 -10.32407 -6.89580 -6.81776 -4.91421 -4.90521 -4.90497 -1.94875 -1.94581 -1.94557 -1.93785 -1.93785 -1.09612 -0.95257 -0.92662 -0.83325 -0.78270 -0.75464 -0.73094 -0.67259 -0.63109 -0.61357 -0.58452 -0.56544 -0.55028 -0.51191 -0.50445 -0.50260 -0.48690 -0.46045 -0.43369 -0.38511 -0.38269 -0.33130 -0.29020 -0.28195 -0.03708 0.01784 0.11127 0.13801 0.14328 0.15796 0.17495 0.18469 0.19393 0.20513 0.20859 0.23110 0.25706 0.26830 0.28455 0.30323 0.31790 0.33441 0.34446 0.36037 0.38644 0.41132 0.43132 0.45000 0.45831 0.48101 0.48901 0.49204 0.50182 0.51426 0.52169 0.52918 0.53852 0.54640 0.56029 0.57584 0.58719 0.59510 0.60574 0.61370 0.62302 0.65863 0.67174 0.68550 0.69435 0.69925 0.71095 0.71864 0.73721 0.74925 0.76187 0.77775 0.78798 0.79571 0.80109 0.80751 0.84752 0.86291 0.89761 0.91555 0.93345 0.96918 1.01789 1.04038 1.06330 1.13255 1.14734 1.16862 1.22848 1.23560 1.26799 1.29234 1.30987 1.33408 1.36233 1.37151 1.43945 1.49316 1.52592 1.58360 1.58916 1.62115 1.66274 1.70439 1.71194 1.74751 1.75969 1.76170 1.78803 1.79863 1.81357 1.82751 1.84251 1.85471 1.88195 1.89176 1.90879 1.93174 1.95379 1.98234 2.00387 2.01887 2.06644 2.09106 2.10598 2.14389 2.15870 2.17714 2.18923 2.23234 2.28749 2.30192 2.36815 2.37433 2.39904 2.41025 2.48624 2.53096 2.56489 2.58807 2.64848 2.68346 2.70683 2.72252 2.73682 2.76103 2.76669 2.79654 2.85875 2.92175 2.96070 3.00555 3.02789 3.08951 3.13706 3.14255 3.37890 3.64114 18.88993 18.91589 19.16578 56.72053 1-A. -8.1968 -0.0188 -1.3160 8.3018 -66.3827 -66.2981 -79.9182 1.8513 2.3919 -1.1933 4.4836 4.5682 -9.0518 1.8513 2.3919 -1.1933 25.9929 -7.4219 -24.0767 7.9790 -9.1844 -26.1879 28.1730 -0.9935 -3.7351 0.9684 -1773.8128 -555.9856 -281.3791 18.7915 49.2846 1.7638 -6.1458 -27.4237 2.3895 -387.3831 -365.5225 -144.8847 2.4859 -4.0901 -7.2128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.78636999999998 AuxInfo=1/0/N:13,4,5,3,1,2,10,18,17/CRV:2.3,3.3,4.3,5.3,6.3,7.4/rA:18nC3C3C3C3C3HHHHB4HHCHHHNI/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;/rC:.8436,1.2579,.0442;-.5886,-.5947,.0076;.5242,-1.4397,-.0088;1.8101,-.9185,-.0003;1.974,.4646,.025;.8961,2.3463,.0586;.3607,-2.5174,-.0332;2.6758,-1.5834,-.0159;2.96,.9288,.0284;-1.6086,1.7903,.0365;-2.544,1.3512,.6637;-1.1771,2.8504,.4334;-1.9757,-1.149,-.0208;-2.5234,-.8759,.8922;-2.5361,-.7275,-.8691;-1.9451,-2.2414,-.1107;-.403,.7471,.0381;-2.2316,2.0471,-2.1398; 0.000000 2.341874 0.000000 2.716880 1.397397 0.000000 2.381745 2.420508 1.387518 0.000000 1.381135 2.772967 2.393565 1.392981 0.000000 1.089841 3.294937 3.804824 3.390864 2.168856 0.000000 3.806837 2.144731 1.090377 2.158364 3.390956 4.894017 0.000000 3.381379 3.410988 2.156413 1.091717 2.165315 4.314621 2.496507 0.000000 2.141925 3.861893 3.397665 2.176149 1.089834 2.503973 4.317047 2.528653 0.000000 2.509299 2.594097 3.870883 4.361937 3.820022 2.565772 4.737049 5.453539 4.649111 0.000000 3.445025 2.835552 4.201813 4.954873 4.648266 3.631944 4.887654 6.026659 5.556637 1.208823 0.000000 2.602072 3.520774 4.636216 4.828665 3.973454 2.166316 5.603195 5.891156 4.579553 1.211332 2.041789 0.000000 3.707462 1.493976 2.516749 3.792837 4.266797 4.524481 2.707623 4.671728 5.355424 2.962724 2.653793 4.103524 0.000000 4.075347 2.145862 3.227583 4.424625 4.772336 4.771888 3.445055 5.325104 5.837004 2.945848 2.238930 3.988515 1.099114 0.000000 4.024659 2.139866 3.257762 4.436330 4.749906 4.699918 3.506311 5.350227 5.810007 2.831915 2.582712 4.042791 1.100639 1.767549 0.000000 4.477224 2.136767 2.598182 3.982919 4.764448 5.398958 2.323487 4.668456 5.842046 4.048467 3.723643 5.178053 1.096555 1.790169 1.793513 0.000000 1.347124 1.354853 2.375621 2.770041 2.393700 2.060513 3.353368 3.861720 3.367871 1.594358 2.310955 2.275854 2.464136 2.803518 2.747311 3.366213 0.000000 3.853514 3.780193 4.928824 5.450488 4.987805 3.834777 5.656220 6.463324 5.736272 2.278283 2.905459 2.894589 3.843270 4.221631 3.066848 4.752997 3.126923 0.000000 C6H9BIN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.78636999999998 AuxInfo=1/0/N:13,4,5,3,1,2,10,18,17/CRV:2.3,3.3,4.3,5.3,6.3,7.4/rA:18nC3C3C3C3C3HHHHB4HHCHHHNI/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;/rC:-1.6512,-1.3634,.5157;-1.6875,.9457,.1269;-2.9118,.8035,-.5316;-3.5045,-.444,-.6645;-2.8573,-1.5553,-.1292;-1.0871,-2.1869,.953;-3.3894,1.6932,-.9431;-4.4597,-.5495,-1.1824;-3.2743,-2.5592,-.2077;.3259,-.0908,1.3922;.4254,.9387,2.0179;.4351,-1.1028,2.0488;-1.0348,2.2833,.2565;-.9379,2.569,1.3134;-.0172,2.2518,-.1616;-1.6225,3.0441,-.271;-1.0808,-.1497,.6441;1.9197,-.1248,-.2355; 2.1513607 0.5016623 0.4504293 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= 193 193 193 193 193 MxSgAt= 18 MxSgA2= 18. 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= 193 193 193 193 193 MxSgAt= 18 MxSgA2= 18. 1 -3.22488119e+00 -7.39769979e-03 -5.17757815e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 1 1 1 1 5 1 1 6 1 1 1 7 53 -0.051152521 -0.010745628 0.000284951 -0.012059351 0.054343159 -0.000584256 0.026491204 -0.009565453 0.000109516 -0.020817411 0.014349102 -0.000296585 0.014541374 -0.019539662 -0.000218382 -0.001888253 0.000605389 -0.000097469 0.000741213 0.000399623 0.000085707 0.000387293 -0.000351989 0.000039071 0.000013596 -0.000791603 0.000043082 -0.048514817 0.036375366 0.010099829 -0.015015282 -0.003804143 0.004107393 0.005191618 0.016400960 0.003961463 -0.001035035 -0.003917565 0.000465729 0.002218560 0.000725856 -0.001648481 0.001864420 0.002165682 0.000548064 0.000715988 -0.000279795 -0.000393100 0.102986598 -0.079162328 -0.001173227 -0.004669193 0.002793030 -0.015333305 0.102986598 0.023326546 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -611.164183370380 -611.164183740071 -0.000000369691 -611.164183766752 -0.000000026682 -611.164183769602 -0.000000002850 -611.164183770218 -0.000000000616 -611.164183770278 -0.000000000060 -611.164183770288 -0.000000000010 -611.164183770 7 4.233029248390e+02 -2.427020770494e+03 8.567105526647e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572784622 LenY= 1572746932 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) PT1487.700S Tue Sep 3 18:36:56 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C H H H H B H H C H H H N I 0.138538 0.003428 -0.055628 0.071204 -0.053368 0.091232 0.041968 0.058683 0.058066 -0.146336 -0.078196 -0.071513 0.030173 0.095909 0.101306 0.038221 -0.048151 -0.275534 -0.00000 -14.53763 -10.39841 -10.38707 -10.36620 -10.35199 -10.35138 -10.32115 -6.89710 -6.85078 -4.91537 -4.90659 -4.90622 -1.94967 -1.94701 -1.94666 -1.93916 -1.93915 -1.11278 -0.95208 -0.92759 -0.83083 -0.77796 -0.75898 -0.72948 -0.66856 -0.63244 -0.60160 -0.58673 -0.57108 -0.54781 -0.50949 -0.50473 -0.50245 -0.49110 -0.45013 -0.43248 -0.39539 -0.37832 -0.33775 -0.29203 -0.28563 -0.02072 0.01341 0.11173 0.12898 0.14491 0.16033 0.17195 0.18249 0.19067 0.20740 0.20998 0.22705 0.25940 0.26808 0.27937 0.30119 0.33065 0.33508 0.34742 0.36374 0.39112 0.40701 0.42372 0.44713 0.44857 0.47127 0.48296 0.48899 0.50778 0.51463 0.52252 0.52542 0.53289 0.54100 0.54845 0.56222 0.57681 0.58748 0.60466 0.61486 0.62476 0.65270 0.67015 0.68621 0.69415 0.69823 0.70925 0.71517 0.73755 0.75027 0.75508 0.78113 0.79010 0.79766 0.80471 0.81490 0.84186 0.84609 0.88289 0.90404 0.91909 0.95712 1.00220 1.04068 1.06075 1.13714 1.16184 1.17714 1.21600 1.23567 1.25672 1.29475 1.31407 1.33590 1.37078 1.37493 1.39010 1.45295 1.51694 1.54364 1.57332 1.59622 1.62858 1.67938 1.69640 1.73017 1.75291 1.76592 1.77293 1.80632 1.81980 1.82955 1.83438 1.85506 1.87527 1.88847 1.89959 1.91990 1.98012 1.99430 2.00658 2.01448 2.05058 2.08985 2.11382 2.12571 2.14014 2.17144 2.20031 2.21218 2.28948 2.30129 2.34842 2.36512 2.40869 2.43967 2.47954 2.48363 2.56191 2.57351 2.62630 2.63921 2.67288 2.70433 2.71050 2.76177 2.77167 2.80460 2.84316 2.92072 2.95893 3.01176 3.03273 3.10019 3.15182 3.17786 3.38151 3.69506 18.88224 18.92618 19.12029 56.71138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C H H H H B H H C H H H N I 0.121786 -0.023090 -0.050891 0.066833 -0.052295 0.085063 0.041373 0.055003 0.057105 -0.062220 -0.056202 -0.065198 0.045554 0.089423 0.097042 0.039689 -0.099150 -0.289823 0.00000 -3.17298330e+00 1.08740662e-01 -4.68862569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0649 0.2764 -1.1917 8.1572 -67.1309 -67.2725 -79.6863 2.0074 2.4655 -0.7694 4.2323 4.0908 -8.3231 2.0074 2.4655 -0.7694 27.5201 -6.1773 -26.3462 8.4435 -8.3203 -27.1666 27.8715 0.1567 -4.8382 1.4068 -1826.4658 -537.9348 -305.0444 18.7554 47.9589 2.5721 -3.6898 -29.9426 5.2057 -390.4462 -373.0299 -144.4362 0.4460 -3.7614 -6.9395 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.1641838 8.395E-9 1.539E-5 4.2585371,1.5241998,-5.7827369,0.4108028,2.0786654,-1.7881227 C01 [X(C6H9B1I1N1)] 2.2236967 -2.0370147 1.0978269 0.000011672 0.000040982 0.000012299 -0.000051724 0.000016685 0.000005927 0.000025532 -0.000034169 -0.000009167 -0.000016614 0.000010860 0.000001894 0.000020729 -0.000005884 0.000002972 0.000003759 -0.000005642 0.000006692 0.000005972 0.000003002 -0.000002398 0.000005022 -0.000002458 -0.000000539 -0.000002488 0.000000425 0.000001552 0.000011923 -0.000018068 0.000042760 0.000004957 0.000010598 -0.000001422 -0.000010495 -0.000006953 -0.000008407 0.000001901 -0.000031384 -0.000002146 -0.000001918 0.000004433 -0.000003291 -0.000004160 0.000004644 -0.000000707 0.000011177 0.000007000 -0.000006901 -0.000011420 0.000003801 -0.000019269 -0.000003826 0.000002129 -0.000019847 223.78636999999998 AuxInfo=1/0/N:13,4,5,3,1,2,10,18,17/CRV:2.3,3.3,4.3,5.3,6.3,7.4/rA:18nC3C3C3C3C3HHHHB4HHCHHHNI/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;/rC:.8436,1.2579,.0442;-.5886,-.5947,.0076;.5242,-1.4397,-.0088;1.8101,-.9185,-.0003;1.974,.4646,.025;.8961,2.3463,.0586;.3607,-2.5174,-.0332;2.6758,-1.5834,-.0159;2.96,.9288,.0284;-1.6086,1.7903,.0365;-2.544,1.3512,.6637;-1.1771,2.8504,.4334;-1.9757,-1.149,-.0208;-2.5234,-.8759,.8922;-2.5361,-.7275,-.8691;-1.9451,-2.2414,-.1107;-.403,.7471,.0381;-2.2316,2.0471,-2.1398; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 48 C1[X(C6H9BIN)] 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 0 223.78636999999998 AuxInfo=1/0/N:13,4,5,3,1,2,10,18,17/CRV:2.3,3.3,4.3,5.3,6.3,7.4/rA:18nC3C3C3C3C3HHHHB4HHCHHHNI/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;/rC:.8436,1.2579,.0442;-.5886,-.5947,.0076;.5242,-1.4397,-.0088;1.8101,-.9185,-.0003;1.974,.4646,.025;.8961,2.3463,.0586;.3607,-2.5174,-.0332;2.6758,-1.5834,-.0159;2.96,.9288,.0284;-1.6086,1.7903,.0365;-2.544,1.3512,.6637;-1.1771,2.8504,.4334;-1.9757,-1.149,-.0208;-2.5234,-.8759,.8922;-2.5361,-.7275,-.8691;-1.9451,-2.2414,-.1107;-.403,.7471,.0381;-2.2316,2.0471,-2.1398; 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 12 12 12 12 12 1 1 1 1 11 1 1 12 1 1 1 14 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 126.9004000 0 0 0 0 0 1 1 1 1 3 1 1 0 1 1 1 2 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "40_I_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 3 4 4 5 10 10 10 10 13 13 13 5 6 17 3 13 17 4 7 5 8 9 11 12 17 18 14 15 16 1.3811 1.0898 1.3471 1.3974 1.494 1.3549 1.3875 1.0904 1.393 1.0917 1.0898 1.2088 1.2113 1.5944 2.2783 1.0991 1.1006 1.0966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 11 12 12 17 2 2 2 14 14 15 1 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 6 17 17 13 17 17 4 7 7 5 8 8 4 9 9 12 17 18 17 18 18 14 15 16 15 16 16 2 10 10 122.3004 122.6492 115.0492 120.982 119.3376 119.6779 120.7196 118.5888 120.6909 118.8219 120.4003 120.7776 118.3099 119.7227 121.9673 115.0573 110.2998 108.9627 107.6355 108.1652 106.3502 110.772 110.2016 110.2004 106.9355 109.2377 109.4269 120.1605 116.846 122.9804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 17 17 5 5 6 6 13 13 17 17 3 3 3 17 17 17 3 3 13 13 2 2 7 7 3 3 8 8 11 11 12 12 18 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 5 5 5 5 17 17 17 17 3 3 3 3 13 13 13 13 13 13 17 17 17 17 4 4 4 4 5 5 5 5 17 17 17 17 17 17 4 9 4 9 2 10 2 10 4 7 4 7 14 15 16 14 15 16 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 1 2 -179.6389 0.2625 -0.0586 179.8428 -0.2339 -178.9569 179.3745 0.6515 179.1318 -0.5869 -0.2914 179.9899 117.8342 -124.0318 -3.1666 -62.7445 55.3895 176.2547 0.4034 179.0451 -179.0275 -0.3858 0.0034 -179.8353 179.7162 -0.1225 0.1682 -179.7309 -179.9938 0.1072 -146.1273 35.1889 -19.8685 161.4478 95.8647 -82.8191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00217 0.00670 0.01268 0.01711 0.01758 0.02235 0.02399 0.02449 0.02621 0.02889 0.03133 0.04058 0.05332 0.05584 0.06157 0.08725 0.10920 0.11782 0.11795 0.12112 0.12525 0.12792 0.13976 0.14313 0.15408 0.17347 0.19088 0.19821 0.20133 0.20444 0.23395 0.23655 0.24256 0.26493 0.33053 0.34447 0.34770 0.35214 0.36644 0.36869 0.37154 0.37404 0.37646 0.45478 0.47803 0.51180 0.54824 0.57812 Angle between quadratic step and forces= 68.30 degrees. 1 2 0.00036353 0.00000008 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.60997 2.05950 2.54570 2.64070 2.82321 2.56030 2.62203 2.06051 2.63235 2.06305 2.05949 2.28434 2.28909 3.01290 4.30533 2.07702 2.07991 2.07219 2.13454 2.14063 2.00799 2.11153 2.08283 2.08877 2.10696 2.06977 2.10645 2.07383 2.10138 2.10797 2.06490 2.08956 2.12873 2.00813 1.92509 1.90176 1.87859 1.88784 1.85616 1.93334 1.92338 1.92336 1.86638 1.90656 1.90986 2.09720 2.03935 2.14641 -3.13529 0.00458 -0.00102 3.13885 -0.00408 -3.12339 3.13068 0.01137 3.12644 -0.01024 -0.00509 3.14142 2.05659 -2.16476 -0.05527 -1.09510 0.96673 3.07623 0.00704 3.12493 -3.12462 -0.00673 0.00006 -3.13872 3.13664 -0.00214 0.00294 -3.13690 -3.14148 0.00187 -2.55040 0.61416 -0.34677 2.81779 1.67315 -1.44547 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00008 0.00009 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00006 -0.00014 0.00035 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00004 -0.00008 -0.00004 0.00012 -0.00002 0.00004 -0.00002 0.00006 -0.00004 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00013 0.00001 0.00012 -0.00022 -0.00005 -0.00004 0.00005 -0.00008 -0.00006 0.00009 0.00005 0.00005 0.00002 -0.00007 0.00001 -0.00004 -0.00001 -0.00006 0.00019 0.00009 0.00017 0.00007 0.00020 0.00012 0.00017 0.00008 -0.00013 -0.00020 -0.00015 -0.00009 -0.00016 -0.00012 -0.00026 -0.00015 -0.00030 -0.00019 0.00001 -0.00002 0.00009 0.00007 -0.00008 -0.00004 -0.00006 -0.00001 0.00071 0.00060 0.00088 0.00078 0.00066 0.00055 0.00002 -0.00002 0.00008 0.00009 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00006 -0.00014 0.00035 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00004 -0.00008 -0.00004 0.00012 -0.00002 0.00004 -0.00002 0.00006 -0.00004 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00013 0.00001 0.00012 -0.00022 -0.00005 -0.00004 0.00005 -0.00008 -0.00006 0.00009 0.00005 0.00005 0.00002 -0.00007 0.00001 -0.00004 -0.00001 -0.00006 0.00019 0.00009 0.00017 0.00007 0.00020 0.00012 0.00017 0.00008 -0.00013 -0.00020 -0.00015 -0.00009 -0.00016 -0.00012 -0.00026 -0.00015 -0.00030 -0.00019 0.00001 -0.00002 0.00009 0.00007 -0.00008 -0.00004 -0.00006 -0.00001 0.00071 0.00060 0.00088 0.00078 0.00066 0.00055 2.60999 2.05948 2.54577 2.64078 2.82320 2.56033 2.62201 2.06050 2.63236 2.06306 2.05948 2.28431 2.28903 3.01277 4.30568 2.07704 2.07991 2.07216 2.13455 2.14059 2.00803 2.11146 2.08279 2.08889 2.10693 2.06981 2.10643 2.07390 2.10135 2.10794 2.06489 2.08957 2.12873 2.00814 1.92522 1.90177 1.87871 1.88762 1.85611 1.93330 1.92343 1.92328 1.86631 1.90664 1.90991 2.09725 2.03936 2.14635 -3.13528 0.00454 -0.00103 3.13879 -0.00389 -3.12330 3.13085 0.01144 3.12664 -0.01012 -0.00492 3.14150 2.05647 -2.16496 -0.05542 -1.09519 0.96657 3.07611 0.00678 3.12477 -3.12492 -0.00692 0.00007 -3.13874 3.13673 -0.00207 0.00285 -3.13693 -3.14154 0.00186 -2.54970 0.61477 -0.34589 2.81857 1.67381 -1.44491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.001545 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.048818e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 3 4 4 5 10 10 10 10 13 13 13 5 6 17 3 13 17 4 7 5 8 9 11 12 17 18 14 15 16 1.3811 1.0898 1.3471 1.3974 1.494 1.3549 1.3875 1.0904 1.393 1.0917 1.0898 1.2088 1.2113 1.5944 2.2783 1.0991 1.1006 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 11 12 12 17 2 2 2 14 14 15 1 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 6 17 17 13 17 17 4 7 7 5 8 8 4 9 9 12 17 18 17 18 18 14 15 16 15 16 16 2 10 10 122.3004 122.6492 115.0492 120.982 119.3376 119.6779 120.7196 118.5888 120.6909 118.8219 120.4003 120.7776 118.3099 119.7227 121.9673 115.0573 110.2998 108.9627 107.6355 108.1652 106.3502 110.772 110.2016 110.2004 106.9355 109.2377 109.4269 120.1605 116.846 122.9804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 5 5 6 6 13 13 17 17 3 3 3 17 17 17 3 3 13 13 2 2 7 7 3 3 8 8 11 11 12 12 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 5 5 5 5 17 17 17 17 3 3 3 3 13 13 13 13 13 13 17 17 17 17 4 4 4 4 5 5 5 5 17 17 17 17 17 4 9 4 9 2 10 2 10 4 7 4 7 14 15 16 14 15 16 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 1 -179.6389 0.2625 -0.0586 179.8428 -0.2339 -178.9569 179.3745 0.6515 179.1318 -0.5869 -0.2914 179.9899 117.8342 -124.0318 -3.1666 -62.7445 55.3895 176.2547 0.4034 179.0451 -179.0275 -0.3858 0.0034 -179.8353 179.7162 -0.1225 0.1682 -179.7309 -179.9938 0.1072 -146.1273 35.1889 -19.8685 161.4478 95.8647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 193 A 183 A 183 330 193 41 41 535.8550148489 18 18 18 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 -0.0119056290 0.000000 2.341874 0.000000 2.716880 1.397397 0.000000 2.381745 2.420508 1.387518 0.000000 1.381135 2.772967 2.393565 1.392981 0.000000 1.089841 3.294937 3.804824 3.390864 2.168856 0.000000 3.806837 2.144731 1.090377 2.158364 3.390956 4.894017 0.000000 3.381379 3.410988 2.156413 1.091717 2.165315 4.314621 2.496507 0.000000 2.141925 3.861893 3.397665 2.176149 1.089834 2.503973 4.317047 2.528653 0.000000 2.509299 2.594097 3.870883 4.361937 3.820022 2.565772 4.737049 5.453539 4.649111 0.000000 3.445025 2.835552 4.201813 4.954873 4.648266 3.631944 4.887654 6.026659 5.556637 1.208823 0.000000 2.602072 3.520774 4.636216 4.828665 3.973454 2.166316 5.603195 5.891156 4.579553 1.211332 2.041789 0.000000 3.707462 1.493976 2.516749 3.792837 4.266797 4.524481 2.707623 4.671728 5.355424 2.962724 2.653793 4.103524 0.000000 4.075347 2.145862 3.227583 4.424625 4.772336 4.771888 3.445055 5.325104 5.837004 2.945848 2.238930 3.988515 1.099114 0.000000 4.024659 2.139866 3.257762 4.436330 4.749906 4.699918 3.506311 5.350227 5.810007 2.831915 2.582712 4.042791 1.100639 1.767549 0.000000 4.477224 2.136767 2.598182 3.982919 4.764448 5.398958 2.323487 4.668456 5.842046 4.048467 3.723643 5.178053 1.096555 1.790169 1.793513 0.000000 1.347124 1.354853 2.375621 2.770041 2.393700 2.060513 3.353368 3.861720 3.367871 1.594358 2.310955 2.275854 2.464136 2.803518 2.747311 3.366213 0.000000 3.853514 3.780193 4.928824 5.450488 4.987805 3.834777 5.656220 6.463324 5.736272 2.278283 2.905459 2.894589 3.843270 4.221631 3.066848 4.752997 3.126923 0.000000 C6H9BIN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.78636999999998 AuxInfo=1/0/N:13,4,5,3,1,2,10,18,17/CRV:2.3,3.3,4.3,5.3,6.3,7.4/rA:18nC3C3C3C3C3HHHHB4HHCHHHNI/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;/rC:-1.6512,-1.3634,.5157;-1.6875,.9457,.1269;-2.9118,.8035,-.5316;-3.5045,-.444,-.6645;-2.8573,-1.5553,-.1292;-1.0871,-2.1869,.953;-3.3894,1.6932,-.9431;-4.4597,-.5495,-1.1824;-3.2743,-2.5592,-.2077;.3259,-.0908,1.3922;.4254,.9387,2.0179;.4351,-1.1028,2.0488;-1.0348,2.2833,.2565;-.9379,2.569,1.3134;-.0172,2.2518,-.1616;-1.6225,3.0441,-.271;-1.0808,-.1497,.6441;1.9197,-.1248,-.2355; 2.1513607 0.5016623 0.4504293 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= 193 193 193 193 193 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -611.164183770282 -611.164183770 1 4.233029243968e+02 -2.427020774654e+03 8.567105572670e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572784622 LenY= 1572746932 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5351 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=298829666. 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= 16836 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.02D-14 1.75D-09 XBig12= 6.71D+01 4.11D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.02D-14 1.75D-09 XBig12= 5.49D+00 4.05D-01. 54 vectors produced by pass 2 Test12= 1.02D-14 1.75D-09 XBig12= 1.19D-01 9.34D-02. 54 vectors produced by pass 3 Test12= 1.02D-14 1.75D-09 XBig12= 1.54D-03 6.31D-03. 54 vectors produced by pass 4 Test12= 1.02D-14 1.75D-09 XBig12= 1.09D-05 4.90D-04. 54 vectors produced by pass 5 Test12= 1.02D-14 1.75D-09 XBig12= 6.58D-08 2.86D-05. 44 vectors produced by pass 6 Test12= 1.02D-14 1.75D-09 XBig12= 3.54D-10 2.04D-06. 12 vectors produced by pass 7 Test12= 1.02D-14 1.75D-09 XBig12= 1.67D-12 1.32D-07. 3 vectors produced by pass 8 Test12= 1.02D-14 1.75D-09 XBig12= 7.84D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 383 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.046 4.426 109.797 6.788 -3.077 82.549 139.162 3.854 129.691 7.445 -4.578 101.658 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT697.400S Tue Sep 3 18:37:56 2024 -14.53763 -10.39841 -10.38707 -10.36620 -10.35199 -10.35138 -10.32115 -6.89710 -6.85078 -4.91537 -4.90659 -4.90622 -1.94967 -1.94701 -1.94666 -1.93916 -1.93915 -1.11278 -0.95208 -0.92759 -0.83083 -0.77796 -0.75898 -0.72948 -0.66856 -0.63244 -0.60160 -0.58673 -0.57108 -0.54781 -0.50949 -0.50473 -0.50245 -0.49110 -0.45013 -0.43248 -0.39539 -0.37832 -0.33775 -0.29203 -0.28563 -0.02072 0.01341 0.11173 0.12898 0.14491 0.16033 0.17195 0.18249 0.19067 0.20740 0.20998 0.22705 0.25940 0.26808 0.27937 0.30119 0.33065 0.33508 0.34742 0.36374 0.39112 0.40701 0.42372 0.44713 0.44857 0.47127 0.48296 0.48899 0.50778 0.51463 0.52252 0.52542 0.53289 0.54100 0.54845 0.56222 0.57681 0.58748 0.60466 0.61486 0.62476 0.65270 0.67015 0.68621 0.69415 0.69823 0.70925 0.71517 0.73755 0.75027 0.75508 0.78113 0.79010 0.79766 0.80471 0.81490 0.84186 0.84609 0.88289 0.90404 0.91909 0.95712 1.00220 1.04068 1.06075 1.13714 1.16184 1.17714 1.21600 1.23567 1.25672 1.29475 1.31407 1.33590 1.37078 1.37493 1.39010 1.45295 1.51694 1.54364 1.57332 1.59622 1.62858 1.67938 1.69640 1.73017 1.75291 1.76592 1.77293 1.80632 1.81980 1.82955 1.83438 1.85506 1.87527 1.88847 1.89959 1.91990 1.98012 1.99430 2.00658 2.01448 2.05058 2.08985 2.11382 2.12571 2.14014 2.17144 2.20031 2.21218 2.28948 2.30129 2.34842 2.36512 2.40869 2.43967 2.47954 2.48363 2.56191 2.57351 2.62630 2.63921 2.67288 2.70433 2.71050 2.76177 2.77167 2.80460 2.84316 2.92072 2.95893 3.01176 3.03273 3.10019 3.15182 3.17786 3.38151 3.69506 18.88224 18.92618 19.12029 56.71138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C H H H H B H H C H H H N I 0.121786 -0.023090 -0.050890 0.066833 -0.052296 0.085063 0.041373 0.055003 0.057105 -0.062220 -0.056202 -0.065198 0.045554 0.089423 0.097042 0.039689 -0.099150 -0.289823 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 13 17 18 C C C C C B C N I 0.206848 -0.023090 -0.009517 0.121835 0.004810 -0.183621 0.271707 -0.099150 -0.289823 -0.00000 -3.17298266e+00 1.08742161e-01 -4.68862947e-01 1.35045510e+02 4.42563339e+00 1.09797116e+02 6.78824885e+00 -3.07674431e+00 8.25493490e+01 -16.5603 -8.1172 -4.7514 -0.0007 -0.0001 0.0006 59.7380 80.3074 155.4479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.6829 80.2900 155.4358 182.0640 251.7560 360.3070 413.4781 430.0383 494.2390 506.3332 543.4309 599.7325 729.8292 745.0549 747.8320 796.0750 830.2466 910.1859 965.1715 1010.1586 1016.2356 1045.1111 1051.9090 1065.8476 1091.0711 1117.6868 1158.9824 1181.8086 1208.0646 1278.2503 1320.0679 1330.4540 1407.2863 1441.9972 1462.9466 1502.0927 1542.9823 1665.7505 1716.5336 2547.9064 2628.0161 3065.0879 3159.1290 3188.5526 3223.3797 3241.6205 3248.6658 3262.9201 5.1454 4.6809 2.8342 1.2060 3.3506 2.3727 2.7236 3.5667 2.7319 4.7399 3.8986 5.1972 4.0089 1.5124 1.9028 1.4634 4.0651 1.2744 1.1818 1.3804 1.4419 1.3577 1.3009 1.6339 2.7453 2.4971 1.4915 1.1032 1.0949 2.3595 1.3366 6.0080 1.3031 1.1080 1.1754 2.0078 2.9163 6.9036 6.4398 1.0544 1.1244 1.0382 1.1017 1.1058 1.0907 1.0963 1.0952 1.0994 0.0108 0.0178 0.0403 0.0236 0.1251 0.1815 0.2743 0.3886 0.3932 0.7160 0.6783 1.1014 1.2581 0.4947 0.6270 0.5464 1.6509 0.6220 0.6486 0.8299 0.8774 0.8737 0.8481 1.0936 1.9255 1.8379 1.1804 0.9078 0.9415 2.2715 1.3723 6.2658 1.5205 1.3574 1.4822 2.6691 4.0908 11.2861 11.1796 4.0330 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0.124478e+07 6.095092 14.034469 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0649 0.2764 -1.1917 8.1572 -67.1309 -67.2725 -79.6863 2.0074 2.4655 -0.7694 4.2323 4.0908 -8.3231 2.0074 2.4655 -0.7694 27.5201 -6.1774 -26.3462 8.4435 -8.3202 -27.1666 27.8715 0.1567 -4.8382 1.4068 -1826.4658 -537.9348 -305.0444 18.7554 47.9589 2.5721 -3.6898 -29.9426 5.2057 -390.4462 -373.0299 -144.4362 0.4460 -3.7614 -6.9395 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.1641838 3.554E-9 1.538E-5 0.1434829 0.1522036 -611.0119802 -611.011036 -611.0564321 4.2585303,1.5242036,-5.7827339,0.4108023,2.0786647,-1.788125 C01 [X(C6H9B1I1N1)] 2.2236953 -2.0370156 1.0978265 0.1325108 -0.3264985 0.0166673 0.1037506 0.1856592 0.0302129 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0.000000456 0.000001554 0.000011942 -0.000018096 0.000042747 0.000004957 0.000010595 -0.000001421 -0.000010488 -0.000006930 -0.000008396 0.000001921 -0.000031365 -0.000002157 -0.000001902 0.000004426 -0.000003317 -0.000004138 0.000004624 -0.000000673 0.000011175 0.000007033 -0.000006898 -0.000011414 0.000003746 -0.000019267 -0.000003837 0.000002134 -0.000019854 223.78636999999998 AuxInfo=1/0/N:13,4,5,3,1,2,10,18,17/CRV:2.3,3.3,4.3,5.3,6.3,7.4/rA:18nC3C3C3C3C3HHHHB4HHCHHHNI/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;/rC:.8436,1.2579,.0442;-.5886,-.5947,.0076;.5242,-1.4397,-.0088;1.8101,-.9185,-.0003;1.974,.4646,.025;.8961,2.3463,.0586;.3607,-2.5174,-.0332;2.6758,-1.5834,-.0159;2.96,.9288,.0284;-1.6086,1.7903,.0365;-2.544,1.3512,.6637;-1.1771,2.8504,.4334;-1.9757,-1.149,-.0208;-2.5234,-.8759,.8922;-2.5361,-.7275,-.8691;-1.9451,-2.2414,-.1107;-.403,.7471,.0381;-2.2316,2.0471,-2.1398; Gaussian 16 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 C1[X(C6H9BIN)] RwB97XD def2TZVPP SP #pwB97xD/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 0 223.78636999999998 AuxInfo=1/0/N:13,4,5,3,1,2,10,18,17/CRV:2.3,3.3,4.3,5.3,6.3,7.4/rA:18nC3C3C3C3C3HHHHB4HHCHHHNI/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;/rC:.8436,1.2579,.0442;-.5886,-.5947,.0076;.5242,-1.4397,-.0088;1.8101,-.9185,-.0003;1.974,.4646,.025;.8961,2.3463,.0586;.3607,-2.5174,-.0332;2.6758,-1.5834,-.0159;2.96,.9288,.0284;-1.6086,1.7903,.0365;-2.544,1.3512,.6637;-1.1771,2.8504,.4334;-1.9757,-1.149,-.0208;-2.5234,-.8759,.8922;-2.5361,-.7275,-.8691;-1.9451,-2.2414,-.1107;-.403,.7471,.0381;-2.2316,2.0471,-2.1398; chk=40_I_p.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 12 12 12 12 12 1 1 1 1 11 1 1 12 1 1 1 14 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 126.9004000 0 0 0 0 0 1 1 1 1 3 1 1 0 1 1 1 2 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "40_I_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 424 A 424 670 482 41 41 535.8550148489 18 18 18 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 -0.0119056290 0.000000 2.341874 0.000000 2.716880 1.397397 0.000000 2.381745 2.420508 1.387518 0.000000 1.381135 2.772967 2.393565 1.392981 0.000000 1.089841 3.294937 3.804824 3.390864 2.168856 0.000000 3.806837 2.144731 1.090377 2.158364 3.390956 4.894017 0.000000 3.381379 3.410988 2.156413 1.091717 2.165315 4.314621 2.496507 0.000000 2.141925 3.861893 3.397665 2.176149 1.089834 2.503973 4.317047 2.528653 0.000000 2.509299 2.594097 3.870883 4.361937 3.820022 2.565772 4.737049 5.453539 4.649111 0.000000 3.445025 2.835552 4.201813 4.954873 4.648266 3.631944 4.887654 6.026659 5.556637 1.208823 0.000000 2.602072 3.520774 4.636216 4.828665 3.973454 2.166316 5.603195 5.891156 4.579553 1.211332 2.041789 0.000000 3.707462 1.493976 2.516749 3.792837 4.266797 4.524481 2.707623 4.671728 5.355424 2.962724 2.653793 4.103524 0.000000 4.075347 2.145862 3.227583 4.424625 4.772336 4.771888 3.445055 5.325104 5.837004 2.945848 2.238930 3.988515 1.099114 0.000000 4.024659 2.139866 3.257762 4.436330 4.749906 4.699918 3.506311 5.350227 5.810007 2.831915 2.582712 4.042791 1.100639 1.767549 0.000000 4.477224 2.136767 2.598182 3.982919 4.764448 5.398958 2.323487 4.668456 5.842046 4.048467 3.723643 5.178053 1.096555 1.790169 1.793513 0.000000 1.347124 1.354853 2.375621 2.770041 2.393700 2.060513 3.353368 3.861720 3.367871 1.594358 2.310955 2.275854 2.464136 2.803518 2.747311 3.366213 0.000000 3.853514 3.780193 4.928824 5.450488 4.987805 3.834777 5.656220 6.463324 5.736272 2.278283 2.905459 2.894589 3.843270 4.221631 3.066848 4.752997 3.126923 0.000000 C6H9BIN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.78636999999998 AuxInfo=1/0/N:13,4,5,3,1,2,10,18,17/CRV:2.3,3.3,4.3,5.3,6.3,7.4/rA:18nC3C3C3C3C3HHHHB4HHCHHHNI/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;/rC:-1.6512,-1.3634,.5157;-1.6875,.9457,.1269;-2.9118,.8035,-.5316;-3.5045,-.444,-.6645;-2.8573,-1.5553,-.1292;-1.0871,-2.1869,.953;-3.3894,1.6932,-.9431;-4.4597,-.5495,-1.1824;-3.2743,-2.5592,-.2077;.3259,-.0908,1.3922;.4254,.9387,2.0179;.4351,-1.1028,2.0488;-1.0348,2.2833,.2565;-.9379,2.569,1.3134;-.0172,2.2518,-.1616;-1.6225,3.0441,-.271;-1.0808,-.1497,.6441;1.9197,-.1248,-.2355; 2.1513607 0.5016623 0.4504293 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= 480 480 480 480 480 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -611.345096194864 -611.384851116399 -0.039754921535 -611.507970883061 -0.123119766662 -611.508222001986 -0.000251118925 -611.508257488726 -0.000035486740 -611.508266134713 -0.000008645987 -611.508266349461 -0.000000214748 -611.508266377813 -0.000000028352 -611.508266381177 -0.000000003364 -611.508266381825 -0.000000000648 -611.508266381950 -0.000000000125 -611.508266381963 -0.000000000013 -611.508266382 12 4.253794116480e+02 -2.429799108298e+03 8.570683210482e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572388956 LenY= 1572156150 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. PT1102.100S Tue Sep 3 18:39:33 2024 -14.52658 -10.38607 -10.37255 -10.35211 -10.33775 -10.33721 -10.30650 -6.90088 -6.84064 -4.91722 -4.91085 -4.91056 -1.95205 -1.95006 -1.94979 -1.94428 -1.94427 -1.11738 -0.95663 -0.93229 -0.83623 -0.78027 -0.76103 -0.73377 -0.66852 -0.62938 -0.60271 -0.58792 -0.56916 -0.54537 -0.50965 -0.50473 -0.50358 -0.48845 -0.44991 -0.43072 -0.39898 -0.37609 -0.33982 -0.29747 -0.29113 -0.02184 0.01161 0.09764 0.10437 0.12212 0.12991 0.14731 0.15619 0.15983 0.16316 0.17190 0.17747 0.18881 0.20247 0.20814 0.21353 0.22764 0.23575 0.24726 0.25710 0.26245 0.26830 0.27529 0.27966 0.29080 0.29500 0.30832 0.31163 0.31635 0.32463 0.33523 0.34163 0.35280 0.36898 0.38133 0.38720 0.39862 0.40034 0.41592 0.42215 0.43422 0.44246 0.44822 0.45917 0.46876 0.47409 0.48631 0.48924 0.50687 0.51004 0.51981 0.52866 0.53455 0.55048 0.55420 0.56180 0.56762 0.58836 0.59860 0.60050 0.62403 0.63912 0.65759 0.66442 0.67424 0.68256 0.70098 0.70969 0.71779 0.72305 0.73965 0.76166 0.76729 0.78044 0.79113 0.80512 0.81150 0.83019 0.83862 0.85399 0.86133 0.87467 0.89298 0.91517 0.91813 0.93555 0.94090 0.96821 0.97629 0.98969 0.99906 1.01860 1.02188 1.02784 1.03988 1.05508 1.06291 1.06747 1.07495 1.07847 1.08488 1.10492 1.11359 1.13610 1.15184 1.16325 1.16954 1.19011 1.19770 1.20167 1.22065 1.22518 1.24651 1.25519 1.27011 1.29463 1.32033 1.32550 1.34313 1.35330 1.35604 1.35944 1.37225 1.38199 1.38745 1.40314 1.41366 1.43867 1.44397 1.45687 1.46552 1.48402 1.48833 1.49413 1.50940 1.51354 1.51982 1.54022 1.54575 1.55211 1.56291 1.57769 1.58878 1.60111 1.61215 1.62694 1.64802 1.66363 1.67132 1.70159 1.72457 1.72818 1.73658 1.74744 1.75559 1.76434 1.77373 1.80752 1.81968 1.86955 1.87792 1.90905 1.93552 1.94910 1.99227 2.00735 2.02179 2.05005 2.07994 2.09196 2.11871 2.14268 2.16805 2.18572 2.21349 2.23523 2.25904 2.30312 2.30986 2.33742 2.34879 2.37394 2.38517 2.40285 2.40794 2.44788 2.45419 2.48146 2.50307 2.53305 2.56079 2.56377 2.58296 2.61902 2.63688 2.68223 2.69950 2.72017 2.74494 2.76936 2.80376 2.82624 2.83192 2.85892 2.86665 2.88076 2.89142 2.92381 2.93614 2.93918 2.96180 2.97220 3.00767 3.01648 3.04723 3.05766 3.06013 3.06699 3.07843 3.09856 3.10355 3.11294 3.14420 3.14978 3.16345 3.16913 3.18824 3.19029 3.20231 3.20262 3.21585 3.23745 3.24535 3.24916 3.25860 3.27233 3.29744 3.30233 3.30528 3.31549 3.33831 3.34702 3.36675 3.38397 3.39565 3.40445 3.42957 3.43728 3.45357 3.46671 3.49005 3.49197 3.51572 3.54625 3.54964 3.56179 3.57077 3.57828 3.58817 3.59694 3.61631 3.63361 3.64490 3.67667 3.70255 3.71297 3.72642 3.73871 3.74475 3.78865 3.80460 3.84189 3.85021 3.86226 3.87159 3.88877 3.89493 3.93006 3.94752 3.95520 3.96253 3.96544 3.98184 3.99010 4.03516 4.05354 4.07358 4.08700 4.09943 4.12907 4.13650 4.16364 4.17780 4.19754 4.20640 4.21030 4.23990 4.25274 4.27498 4.28166 4.29651 4.31336 4.32390 4.34584 4.37745 4.39922 4.41045 4.43130 4.44845 4.46699 4.48405 4.50109 4.50812 4.52501 4.56126 4.57277 4.60206 4.62268 4.63073 4.65882 4.67053 4.67732 4.69457 4.75798 4.76981 4.77682 4.79324 4.82469 4.86689 4.89855 4.90953 4.93037 4.93653 4.94355 4.97045 4.98306 5.04162 5.06310 5.07320 5.12839 5.15720 5.18156 5.19655 5.21247 5.22376 5.26233 5.28159 5.29490 5.32321 5.34914 5.35737 5.39485 5.45181 5.46578 5.48170 5.48704 5.51162 5.56146 5.60408 5.65406 5.70120 5.72127 5.74265 5.78859 5.98851 6.08037 6.14798 6.18192 6.22963 6.71412 15.57988 22.90963 23.17164 23.22212 23.45327 23.72613 23.81224 32.96163 34.85187 34.86076 35.06825 43.05745 119.80773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C H H H H B H H C H H H N I 0.066953 0.096388 -0.112324 -0.057883 -0.132222 0.134326 0.119163 0.138888 0.134397 -0.269371 -0.001675 -0.009714 -0.202392 0.107188 0.125125 0.084379 0.032433 -0.253660 -0.00000 -7.9902 0.2906 -1.0515 8.0644 -67.6121 -67.6121 -80.0942 2.0025 2.9147 -0.8458 4.1607 4.1607 -8.3214 2.0025 2.9147 -0.8458 24.8139 -6.4374 -25.3439 7.2820 -8.5003 -27.4349 27.3019 0.2219 -4.8261 1.4293 -1841.0693 -545.3289 -312.1624 19.5676 53.2761 3.7129 -4.8810 -28.5335 5.2541 -393.8378 -376.6759 -147.6555 0.4279 -2.3456 -7.2122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 NSF 2024-09-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-611.5082664 RMSD=5.648e-09 Dipole=2.1847887,-2.0024258,1.1328904 Quadrupole=4.3576833,1.721651,-6.0793342,0.3174546,1.9349396,-1.6475158 PG=C01 [X(C6H9B1I1N1)] 0 0.8435549993 1.2578600347 0.0441686665 0 -0.5886387236 -0.5946677103 0.0076336146 0 0.5242062993 -1.4396665058 -0.0088022675 0 1.8100968676 -0.9184965699 -0.000299558 0 1.9739848959 0.4645784172 0.0250293618 0 0.8961193807 2.3463371383 0.0585832292 0 0.360665233 -2.5174341863 -0.0331551236 0 2.6758098609 -1.5834338485 -0.0159323583 0 2.959995356 0.9288084677 0.0283951524 0 -1.608587044 1.790329548 0.0364975428 0 -2.544019758 1.3512032624 0.6637029962 0 -1.1771438765 2.8503678975 0.4333612935 0 -1.9756733453 -1.1490066225 -0.0208040081 0 -2.5233780489 -0.8759445072 0.8921622835 0 -2.5361344279 -0.7274681429 -0.8690938723 0 -1.9450692452 -2.2414448309 -0.1106709692 0 -0.4029535842 0.7470543993 0.0381208444 0 -2.2316371994 2.0470642191 -2.139845548