Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 54 54 239 (5D, 7F) def2SVP 60 60 C1[X(C8H9BIN3)] C1[X(C8H9BIN3)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 275.82117 0 1 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,22,20,21,11/E:(2,3)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,11.2,12.2/rA:22nC3C3C3C3C3HHHHHNC3C3CHHHHB4N2N2I/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;s19;/rC:3.5646,0,-.0004;2.8294,1.2029,-.0001;1.4603,1.1924,.0002;1.4603,-1.1924,.0002;2.8294,-1.2029,-.0001;4.6545,0,-.0008;3.3376,2.1689,0;.8491,2.0933,.0004;.8491,-2.0933,.0005;3.3376,-2.1689,0;.7362,0,.0001;-2.6714,-1.2567,0;-2.6714,1.2567,.0001;-3.5021,0,-.0005;-3.2379,-2.206,.0001;-3.2378,2.206,.0004;-4.1825,.0001,-.8731;-4.1835,0,.8713;-.7082,0,.0001;-1.3995,-1.2862,.0002;-1.3995,1.2862,.0002;-.7359,-.0001,-2.2097; /usr/local/CompChem/Gaussian/g16/g16 Output=30_I_p.log chk=30_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 19 20 21 22 12 12 12 12 12 1 1 1 1 1 14 12 12 12 1 1 1 1 11 14 14 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 126.9004000 0 0 0 0 0 1 1 1 1 1 2 0 0 0 1 1 1 1 3 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 11 12 12 12 13 13 13 14 14 19 19 19 2 5 6 3 7 8 11 5 9 11 10 19 14 15 20 14 16 21 17 18 20 21 22 1.4098 1.4098 1.0899 1.3691 1.0915 1.0887 1.3951 1.3691 1.0887 1.3951 1.0915 1.4444 1.5064 1.1055 1.2722 1.5064 1.1055 1.2722 1.1065 1.1065 1.4602 1.4602 2.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 5 1 1 3 2 2 8 5 5 9 1 1 4 3 3 4 14 14 15 14 14 16 12 12 12 13 13 17 11 11 11 20 20 21 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 21 5 6 6 3 7 7 8 11 11 9 11 11 4 10 10 4 19 19 15 20 20 16 21 21 13 17 18 17 18 18 20 21 22 21 22 22 19 19 117.1334 121.4333 121.4333 120.9934 120.8157 118.1909 123.7159 121.7116 114.5725 123.7158 121.7117 114.5725 120.9934 120.8158 118.1908 117.4565 121.2717 121.2718 115.7075 124.7983 119.4942 115.7074 124.7993 119.4933 113.0672 109.8377 109.8367 109.837 109.8369 104.0418 118.2552 118.2551 90.719 123.4896 89.6641 89.6641 116.9227 116.9229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 9 9 11 11 5 5 9 9 3 3 3 4 4 4 15 15 15 20 20 20 14 15 16 16 16 21 21 21 14 16 11 21 22 11 20 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 11 11 11 11 5 5 5 5 11 11 11 11 19 19 19 19 19 19 14 14 14 14 14 14 20 20 14 14 14 14 14 14 21 21 20 20 20 21 21 21 3 7 3 7 4 10 4 10 8 11 8 11 4 19 4 19 1 10 1 10 3 19 3 19 20 21 22 20 21 22 13 17 18 13 17 18 19 19 12 17 18 12 17 18 19 19 12 12 12 13 13 13 -0.0109 179.9823 179.9882 -0.0187 0.0109 -179.9822 -179.9881 0.0187 179.9993 -0.0046 0.006 -179.9979 0.0197 -179.9844 -179.9838 0.012 -179.9992 -0.0059 0.0045 179.9978 -0.0197 179.9845 179.9837 -0.0121 -179.992 -0.0021 90.0029 0.0036 179.9936 -90.0014 179.9724 -56.9524 56.8981 -0.0267 123.0485 -123.101 0.0008 -179.9982 -179.9619 56.9626 -56.8877 0.0347 -123.0408 123.1089 -0.0153 179.9812 -179.9882 0.0224 -89.3525 179.9955 -0.0151 89.3598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 253 A 239 A 430 253 952.0595962460 22 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 12 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.01289 0.01634 0.01664 0.01689 0.01855 0.01969 0.01972 0.02080 0.02106 0.02194 0.02194 0.02290 0.02293 0.02813 0.03675 0.04981 0.06803 0.09706 0.09868 0.11307 0.12164 0.13478 0.15942 0.15999 0.16000 0.16000 0.16000 0.16030 0.16241 0.20835 0.21505 0.21679 0.22000 0.22370 0.22741 0.23671 0.24979 0.28456 0.30596 0.31179 0.32894 0.32987 0.33083 0.33096 0.34635 0.34637 0.34822 0.34960 0.35061 0.36232 0.39635 0.41072 0.42375 0.45559 0.48367 0.48729 0.51311 0.70067 0.76576 -6.50769076e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.63300 2.63300 2.06343 2.61897 2.05997 2.06303 2.53452 2.61897 2.06303 2.53452 2.05997 3.03725 2.85593 2.08726 2.39303 2.85593 2.08726 2.39303 2.09583 2.08004 2.82100 2.82099 4.38917 2.07978 2.10170 2.10170 2.07630 2.12059 2.08630 2.16852 2.11254 2.00207 2.16852 2.11254 2.00207 2.07630 2.12059 2.08630 2.10886 2.08681 2.08681 2.03677 2.15125 2.09517 2.03677 2.15125 2.09517 1.93285 1.88041 1.95491 1.88041 1.95491 1.85556 1.89549 1.89549 1.80454 2.06051 1.89538 1.89538 2.02076 2.02076 -0.00552 3.13691 3.13774 -0.00302 0.00552 -3.13691 -3.13774 0.00302 3.12784 -0.00160 -0.01457 3.13917 0.00891 -3.09198 -3.12163 0.06067 -3.12784 0.01457 0.00160 -3.13917 -0.00891 3.09198 3.12163 -0.06067 -2.72157 -0.46021 1.55070 0.46021 2.72157 -1.55070 2.66830 -1.56244 0.47225 -0.47525 1.57719 -2.67130 0.00354 -3.14007 -2.66829 1.56245 -0.47224 0.47524 -1.57720 2.67129 -0.00353 3.14007 2.68822 0.52200 -1.64396 -2.68822 -0.52201 1.64396 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00004 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00002 0.00000 0.00000 0.00002 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 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00005 -0.00000 -0.00001 0.00005 -0.00000 -0.00021 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00011 -0.00011 -0.00018 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00003 0.00005 -0.00003 0.00005 0.00004 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00005 0.00005 -0.00002 -0.00001 0.00006 0.00007 0.00002 0.00001 -0.00006 -0.00007 0.00006 -0.00008 0.00005 -0.00009 0.00019 0.00021 0.00006 0.00008 -0.00006 -0.00005 0.00008 0.00009 -0.00019 -0.00021 -0.00006 -0.00008 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00005 -0.00017 -0.00011 -0.00021 -0.00033 -0.00028 0.00013 -0.00004 0.00005 0.00017 0.00011 0.00021 0.00033 0.00028 -0.00013 0.00004 0.00007 -0.00001 0.00005 -0.00007 0.00001 -0.00005 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00000 -0.00004 0.00000 0.00001 0.00006 0.00003 -0.00003 0.00006 0.00003 -0.00004 -0.00004 0.00001 0.00015 0.00015 0.00066 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00008 0.00002 0.00002 0.00004 -0.00004 -0.00002 -0.00002 0.00005 0.00005 -0.00004 -0.00007 0.00003 -0.00000 0.00004 0.00007 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00004 0.00003 0.00007 0.00004 0.00009 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00007 -0.00004 -0.00009 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00002 -0.00008 0.00000 -0.00007 -0.00006 0.00001 -0.00006 0.00011 0.00012 0.00006 -0.00001 0.00006 0.00007 -0.00001 0.00007 -0.00012 -0.00011 -0.00017 -0.00019 -0.00013 0.00018 0.00020 0.00013 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00020 0.00004 0.00002 -0.00002 0.00004 0.00002 -0.00002 -0.00002 0.00001 0.00004 0.00004 0.00048 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00003 -0.00005 -0.00001 0.00005 -0.00000 0.00005 -0.00004 0.00006 0.00006 0.00002 -0.00006 -0.00004 -0.00004 0.00007 0.00007 -0.00006 -0.00009 0.00009 0.00007 0.00006 0.00009 -0.00009 -0.00007 0.00005 -0.00008 0.00007 -0.00005 0.00022 0.00029 0.00011 0.00017 -0.00005 -0.00007 0.00008 0.00005 -0.00022 -0.00029 -0.00011 -0.00017 -0.00004 -0.00002 -0.00003 0.00002 0.00004 0.00003 -0.00013 -0.00017 -0.00019 -0.00028 -0.00031 -0.00034 0.00024 0.00008 0.00011 0.00015 0.00017 0.00028 0.00032 0.00034 -0.00025 -0.00007 -0.00011 -0.00021 -0.00007 0.00012 0.00021 0.00008 2.63301 2.63301 2.06343 2.61897 2.05997 2.06303 2.53453 2.61897 2.06303 2.53453 2.05997 3.03706 2.85596 2.08728 2.39301 2.85596 2.08728 2.39301 2.09580 2.08004 2.82104 2.82104 4.38966 2.07978 2.10170 2.10170 2.07630 2.12058 2.08631 2.16848 2.11255 2.00210 2.16848 2.11255 2.00210 2.07630 2.12058 2.08631 2.10884 2.08681 2.08681 2.03677 2.15122 2.09519 2.03677 2.15122 2.09519 1.93280 1.88040 1.95496 1.88040 1.95496 1.85552 1.89555 1.89555 1.80456 2.06045 1.89534 1.89534 2.02083 2.02083 -0.00558 3.13683 3.13783 -0.00295 0.00558 -3.13683 -3.13783 0.00295 3.12789 -0.00168 -0.01450 3.13911 0.00913 -3.09169 -3.12153 0.06084 -3.12789 0.01450 0.00168 -3.13911 -0.00913 3.09169 3.12153 -0.06084 -2.72161 -0.46023 1.55067 0.46024 2.72161 -1.55067 2.66818 -1.56261 0.47207 -0.47552 1.57688 -2.67163 0.00377 -3.13999 -2.66818 1.56260 -0.47207 0.47552 -1.57688 2.67164 -0.00378 3.14000 2.68811 0.52180 -1.64403 -2.68810 -0.52179 1.64404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.000660 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.644773e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 11 12 12 12 13 13 13 14 14 19 19 19 2 5 6 3 7 8 11 5 9 11 10 19 14 15 20 14 16 21 17 18 20 21 22 1.3933 1.3933 1.0919 1.3859 1.0901 1.0917 1.3412 1.3859 1.0917 1.3412 1.0901 1.6072 1.5113 1.1045 1.2663 1.5113 1.1045 1.2663 1.1091 1.1007 1.4928 1.4928 2.3227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 5 1 1 3 2 2 8 5 5 9 1 1 4 3 3 4 14 14 15 14 14 16 12 12 12 13 13 17 11 11 11 20 20 21 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 21 5 6 6 3 7 7 8 11 11 9 11 11 4 10 10 4 19 19 15 20 20 16 21 21 13 17 18 17 18 18 20 21 22 21 22 22 19 19 119.1629 120.4185 120.4185 118.9632 121.5009 119.5359 124.2468 121.0396 114.7103 124.2468 121.0396 114.7103 118.9632 121.5009 119.5359 120.8288 119.5652 119.5652 116.6982 123.2575 120.0443 116.6982 123.2575 120.0443 110.7441 107.7394 112.0083 107.7394 112.0083 106.3157 108.6035 108.6035 103.3925 118.0585 108.5973 108.5972 115.781 115.781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 9 9 11 11 5 5 9 9 3 3 3 4 4 4 15 15 15 20 20 20 14 15 16 16 16 21 21 21 14 16 11 21 22 11 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 11 11 11 11 5 5 5 5 11 11 11 11 19 19 19 19 19 19 14 14 14 14 14 14 20 20 14 14 14 14 14 14 21 21 20 20 20 21 21 3 7 3 7 4 10 4 10 8 11 8 11 4 19 4 19 1 10 1 10 3 19 3 19 20 21 22 20 21 22 13 17 18 13 17 18 19 19 12 17 18 12 17 18 19 19 12 12 12 13 13 -0.3162 179.7318 179.779 -0.173 0.3162 -179.7318 -179.779 0.173 179.2123 -0.0919 -0.8348 179.8611 0.5103 -177.1573 -178.8565 3.4759 -179.2123 0.8348 0.0919 -179.8611 -0.5103 177.1573 178.8565 -3.4759 -155.9344 -26.3682 88.8487 26.3682 155.9344 -88.8487 152.8824 -89.5214 27.058 -27.2296 90.3665 -153.054 0.2027 -179.9129 -152.882 89.5219 -27.0576 27.2294 -90.3668 153.0538 -0.2023 179.9126 154.0234 29.9087 -94.1921 -154.0236 -29.9089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0147212291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.82117 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,22,20,21,11/E:(2,3)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,11.2,12.2/rA:22nC3C3C3C3C3HHHHHNC3C3CHHHHB4N2N2I/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;s19;/rC:3.5646,0,-.0004;2.8294,1.2029,-.0001;1.4603,1.1924,.0002;1.4603,-1.1924,.0002;2.8294,-1.2029,-.0001;4.6545,0,-.0008;3.3376,2.1689,0;.8491,2.0933,.0004;.8491,-2.0933,.0005;3.3376,-2.1689,0;.7362,0,.0001;-2.6714,-1.2567,0;-2.6714,1.2567,.0001;-3.5021,0,-.0005;-3.2379,-2.206,.0001;-3.2378,2.206,.0004;-4.1825,.0001,-.8731;-4.1835,0,.8713;-.7082,0,.0001;-1.3995,-1.2862,.0002;-1.3995,1.2862,.0002;-.7359,-.0001,-2.2097; 0.000000 1.409769 0.000000 2.418574 1.369060 0.000000 2.418573 2.758886 2.384742 0.000000 1.409768 2.405764 2.758886 1.369060 0.000000 1.089895 2.185842 3.409419 3.409418 2.185842 0.000000 2.180700 1.091522 2.116045 3.849932 3.409829 2.537330 0.000000 3.428670 2.171259 1.088726 3.342053 3.845305 4.343136 2.489671 0.000000 3.428669 3.845305 3.342053 1.088726 2.171258 4.343135 4.935463 4.186615 0.000000 2.180699 3.409830 3.849932 2.116045 1.091522 2.537330 4.337714 4.935464 2.489670 0.000000 2.828390 2.414200 1.395052 1.395051 2.414200 3.918285 3.386944 2.096351 2.096350 3.386944 0.000000 6.361302 6.025567 4.803001 4.132223 5.501006 7.432839 6.916792 4.859615 3.618518 6.077833 3.631885 0.000000 6.361274 5.500975 4.132192 4.802979 6.025542 7.432810 6.077802 3.618485 4.859599 6.916769 3.631859 2.513302 0.000000 7.066629 6.444677 5.103646 5.103652 6.444682 8.156524 7.175304 4.828495 4.828507 7.175312 4.238239 1.506396 1.506399 0.000000 7.151186 6.959279 5.798437 4.806312 6.149600 8.194830 7.897845 5.931853 4.088516 6.575592 4.545253 1.105485 3.508645 2.221725 0.000000 7.151142 6.149551 4.806265 5.798406 6.959242 8.194785 6.575540 4.088463 5.931831 7.897812 4.545216 3.508641 1.105483 2.221724 4.411917 0.000000 7.796043 7.167619 5.833147 5.833174 7.167642 8.879884 7.875125 5.519172 5.519223 7.875162 4.995561 2.150561 2.150555 1.106514 2.553649 2.553698 0.000000 7.796917 7.168415 5.833806 5.833798 7.168409 8.880857 7.875903 5.519699 5.519685 7.875892 4.996186 2.150530 2.150535 1.106489 2.553299 2.553239 1.744367 0.000000 4.272793 3.736506 2.474762 2.474762 3.736506 5.362688 4.590504 2.609053 2.609053 4.590504 1.444403 2.330907 2.330886 2.793836 3.356389 3.356362 3.582295 3.582781 0.000000 5.127994 4.907032 3.784465 2.861381 4.229682 6.189088 5.863260 4.059239 2.389036 4.818630 2.493090 1.272226 2.843218 2.464795 2.055608 3.946508 3.187817 3.188048 1.460223 0.000000 5.127991 4.229679 2.861378 3.784463 4.907030 6.189085 4.818627 2.389032 4.059238 5.863258 2.493088 2.843226 1.272198 2.464784 3.946518 2.055572 3.187757 3.188076 1.460222 2.572468 0.000000 4.834807 4.363559 3.336029 3.336008 4.363543 5.825419 5.116693 3.432058 3.432022 5.116668 2.655279 3.194965 3.195050 3.540106 4.001133 4.001351 3.696683 4.623677 2.210000 2.641687 2.641687 0.000000 C8H9BIN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.82117 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,22,20,21,11/E:(2,3)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,11.2,12.2/rA:22nC3C3C3C3C3HHHHHNC3C3CHHHHB4N2N2I/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;s19;/rC:-3.9356,-.2917,0;-3.2082,-.399,-1.2029;-1.8538,-.5983,-1.1923;-1.8538,-.5981,1.1924;-3.2082,-.3988,1.2029;-5.0138,-.1329,0;-3.7111,-.3253,-2.1688;-1.2491,-.6874,-2.0933;-1.2491,-.6871,2.0934;-3.7111,-.3249,2.1689;-1.1373,-.7034,0;2.2341,-1.1985,1.2567;2.234,-1.1988,-1.2566;3.056,-1.319,.0001;2.7945,-1.2809,2.206;2.7944,-1.2816,-2.2059;3.856,-.5546,0;3.6034,-2.2805,.0002;.2918,-.9134,.0001;.9757,-1.0139,1.2863;.9757,-1.014,-1.2862;.6404,1.269,-.0001; 1.0022955 0.4485875 0.3984338 -14.54651 -14.40637 -14.40633 -10.38308 -10.38307 -10.36437 -10.35012 -10.35009 -10.32802 -10.32794 -10.29969 -6.88856 -6.87059 -4.90802 -4.89762 -4.89752 -1.94301 -1.93972 -1.93963 -1.93054 -1.93050 -1.10588 -1.01143 -0.95598 -0.94846 -0.90254 -0.83563 -0.78495 -0.76935 -0.74335 -0.69002 -0.68407 -0.64200 -0.61970 -0.60580 -0.58339 -0.56125 -0.55196 -0.54124 -0.53833 -0.52593 -0.50329 -0.48388 -0.47814 -0.47161 -0.44738 -0.41203 -0.41168 -0.38690 -0.35810 -0.29348 -0.28451 -0.26801 -0.26268 -0.03404 0.02082 0.05034 0.07371 0.12144 0.15111 0.15792 0.16031 0.18027 0.18747 0.20495 0.21090 0.21835 0.22399 0.22547 0.25484 0.28154 0.28907 0.30731 0.32099 0.32349 0.34003 0.35658 0.35902 0.36865 0.40367 0.42458 0.42999 0.44980 0.45771 0.46946 0.47562 0.49758 0.50654 0.51023 0.51219 0.52400 0.53023 0.53854 0.54497 0.54848 0.56527 0.56563 0.58110 0.58835 0.60364 0.61603 0.63176 0.64797 0.66774 0.68731 0.69638 0.70131 0.70271 0.71729 0.71897 0.73447 0.73593 0.74523 0.75764 0.75792 0.76084 0.77130 0.77269 0.78841 0.78861 0.79660 0.80842 0.81228 0.82041 0.84392 0.87234 0.91706 0.93584 0.96190 1.00545 1.02149 1.04770 1.05876 1.06150 1.07499 1.11798 1.13815 1.16241 1.16776 1.21518 1.21776 1.21955 1.24045 1.26462 1.26874 1.28752 1.29159 1.30087 1.32382 1.32824 1.38810 1.39641 1.40874 1.42285 1.48500 1.48987 1.49241 1.50728 1.61334 1.68796 1.69205 1.70893 1.71712 1.72221 1.73755 1.77374 1.77611 1.78766 1.79762 1.80174 1.81358 1.82881 1.84652 1.85498 1.86432 1.93227 1.94118 1.95782 1.97026 1.97255 1.98245 1.98633 2.00904 2.02674 2.03447 2.05086 2.07176 2.07608 2.08186 2.11748 2.14912 2.17594 2.20660 2.24279 2.26299 2.36126 2.37584 2.37959 2.40318 2.41325 2.41615 2.45510 2.47764 2.48728 2.49039 2.56721 2.57022 2.58150 2.59212 2.68617 2.68995 2.69328 2.73877 2.76477 2.76635 2.78017 2.80531 2.81796 2.82641 2.91903 2.94654 2.96554 2.98014 3.00765 3.02344 3.04793 3.05030 3.14116 3.14491 3.23917 3.26205 3.32771 3.49609 3.53574 3.69556 18.96531 19.10132 19.57419 56.79571 1-A. -4.4593 -2.9727 0.0002 5.3593 -68.1403 -101.3195 -94.0945 -2.2266 0.0003 0.0009 19.7111 -13.4681 -6.2430 -2.2266 0.0003 0.0009 -19.8444 61.8645 -0.0036 20.2019 6.0916 0.0005 -9.0759 20.7405 -0.0022 -0.0013 -2124.4165 -705.6428 -577.3595 -1.6563 0.0038 26.2385 -0.0046 -0.0020 0.0035 -559.8947 -459.2262 -232.6890 0.0064 -0.0017 17.0403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.82117 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,22,20,21,11/E:(2,3)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,11.2,12.2/rA:22nC3C3C3C3C3HHHHHNC3C3CHHHHB4N2N2I/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;s19;/rC:3.4967,0,.1969;2.8002,1.2015,.0852;1.4333,1.1663,-.1407;1.4333,-1.1663,-.1407;2.8002,-1.2015,.0852;4.5746,0,.3713;3.3061,2.1633,.1707;.8023,2.0528,-.2299;.8023,-2.0528,-.2299;3.3061,-2.1633,.1707;.7808,0,-.2537;-2.6147,-1.2436,.1962;-2.6147,1.2436,.1963;-3.4621,0,.0566;-3.1227,-2.151,.5684;-3.1227,2.151,.5684;-3.8966,0,-.9638;-4.3128,0,.755;-.7922,0,-.5838;-1.3821,-1.28,-.0917;-1.3821,1.28,-.0917;-.8547,0,-2.9056; 0.000000 1.393324 0.000000 2.394211 1.385902 0.000000 2.394211 2.743413 2.332684 0.000000 1.393324 2.403064 2.743413 1.385902 0.000000 1.091919 2.162000 3.389798 3.389798 2.162000 0.000000 2.171837 1.090089 2.144419 3.832899 3.403731 2.515791 0.000000 3.414098 2.194417 1.091710 3.281571 3.831617 4.336582 2.538105 0.000000 3.414098 3.831617 3.281571 1.091710 2.194417 4.336582 4.919847 4.105517 0.000000 2.171837 3.403731 3.832899 2.144419 1.090089 2.515791 4.326596 4.919847 2.538105 0.000000 2.753072 2.374123 1.341210 1.341210 2.374123 3.844985 3.352213 2.053009 2.053009 3.352213 0.000000 6.236685 5.942377 4.723066 4.062708 5.416183 7.298206 6.831086 4.766887 3.537250 5.991894 3.643942 0.000000 6.236686 5.416184 4.062709 4.723067 5.942378 7.298208 5.991895 3.537251 4.766888 6.831087 3.643943 2.487160 0.000000 6.960211 6.376526 5.036220 5.036220 6.376526 8.042858 7.106422 4.741357 4.741356 7.106422 4.254178 1.511291 1.511291 0.000000 6.970072 6.823017 5.680192 4.714795 6.017930 7.994674 7.752504 5.806415 4.006541 6.441129 4.532101 1.104532 3.452513 2.236954 0.000000 6.970072 6.017931 4.714795 5.680192 6.823017 7.994675 6.441130 4.006542 5.806414 7.752504 4.532101 3.452511 1.104532 2.236954 4.302035 0.000000 7.483874 6.884088 5.517708 5.517707 6.884087 8.575783 7.605659 5.179936 5.179935 7.605658 4.730966 2.129650 2.129650 1.109063 2.751972 2.751974 0.000000 7.829489 7.244805 5.931300 5.931300 7.244805 8.895753 7.941649 5.598942 5.598942 7.941649 5.192535 2.177685 2.177686 1.100707 2.465382 2.465381 1.768465 0.000000 4.359403 3.846604 2.551341 2.551341 3.846604 5.451154 4.695253 2.623243 2.623243 4.695253 1.607245 2.340186 2.340186 2.745587 3.374258 3.374258 3.127559 3.766585 0.000000 5.052163 4.866244 3.730013 2.818055 4.186717 6.110240 5.822729 3.987179 2.321135 4.777895 2.518441 1.266337 2.823230 2.446770 2.055281 3.903484 2.953260 3.308252 1.492806 0.000000 5.052164 4.186718 2.818055 3.730013 4.866245 6.110240 4.777896 2.321135 3.987179 5.822729 2.518441 2.823229 1.266337 2.446770 3.903485 2.055282 2.953261 3.308251 1.492806 2.559954 0.000000 5.344160 4.873027 3.773521 3.773521 4.873027 6.341550 5.608546 3.757480 3.757480 5.608546 3.115646 3.776988 3.776986 3.946271 4.673262 4.673262 3.608852 5.035743 2.322651 3.136033 3.136032 0.000000 C8H9BIN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.82117 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,22,20,21,11/E:(2,3)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,11.2,12.2/rA:22nC3C3C3C3C3HHHHHNC3C3CHHHHB4N2N2I/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;s19;/rC:-4.0549,-.1258,0;-3.3571,-.229,-1.2015;-1.9856,-.4251,-1.1663;-1.9856,-.4251,1.1663;-3.3571,-.229,1.2015;-5.1353,.0325,0;-3.8653,-.1582,-2.1633;-1.357,-.5301,-2.0528;-1.357,-.5301,2.0528;-3.8653,-.1582,2.1633;-1.3294,-.5139,0;1.7731,-1.9653,1.2436;1.7731,-1.9653,-1.2436;2.6231,-2.0873,0;2.1454,-2.4732,2.151;2.1454,-2.4732,-2.151;3.3448,-1.2451,0;3.2242,-3.0095,0;.27,-.6727,0;.6843,-1.3196,1.28;.6843,-1.3196,-1.28;1.0287,1.5225,0; 0.7302709 0.4336678 0.3364024 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= 252 252 252 252 252 MxSgAt= 22 MxSgA2= 22. 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= 252 252 252 252 252 MxSgAt= 22 MxSgA2= 22. 1 -1.75441805e+00 -1.16953945e+00 7.65130375e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 1 1 1 1 1 7 6 6 6 1 1 1 1 5 7 7 53 -0.022185629 0.000000780 -0.000556811 0.020531763 -0.008150647 -0.001318292 -0.028853385 -0.031550638 0.005786442 -0.028852986 0.031550341 0.005786412 0.020531311 0.008149633 -0.001318375 0.000304952 -0.000000006 0.000062573 0.000037581 -0.000643568 -0.000096397 -0.002660875 -0.000033728 -0.000093500 -0.002661037 0.000033488 -0.000093606 0.000037432 0.000643863 -0.000096460 0.110669808 0.000002023 0.039971812 0.001447661 -0.007015456 0.014809551 0.001412245 0.007016353 0.014807002 -0.000977801 0.000000105 -0.001645665 0.001209784 0.000663950 -0.002285579 0.001205116 -0.000662155 -0.002293814 0.001545650 0.000000137 -0.001356452 -0.000194984 -0.000000189 -0.000089202 -0.051803759 -0.000000668 -0.056374360 -0.016151828 -0.021501905 0.045790086 -0.016110510 0.021499334 0.045803354 0.011519493 -0.000001047 -0.105198720 0.110669808 0.025322049 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -796.703481019929 -796.703501654056 -0.000020634127 -796.703502995248 -0.000001341192 -796.703503319439 -0.000000324192 -796.703503373295 -0.000000053856 -796.703503382257 -0.000000008962 -796.703503383964 -0.000000001707 -796.703503384308 -0.000000000344 -796.703503384351 -0.000000000043 -796.703503384355 -0.000000000004 -796.703503384 10 6.071711718872e+02 -3.615663504813e+03 1.298391074525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572729726 LenY= 1572665276 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) PT3512.300S Tue Sep 3 17:56:42 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C H H H H H N C C C H H H H B N N I 0.056646 -0.041810 0.147922 0.147923 -0.041810 0.057646 0.057831 0.096391 0.096392 0.057831 -0.112654 -0.012538 -0.012550 -0.018199 0.025869 0.025860 0.069207 0.061485 -0.183488 -0.120920 -0.120898 -0.236136 -0.00000 -14.53201 -14.40450 -14.40446 -10.38071 -10.38070 -10.36394 -10.34984 -10.34982 -10.33738 -10.33732 -10.30306 -6.89700 -6.88631 -4.91519 -4.90655 -4.90610 -1.94944 -1.94693 -1.94648 -1.93910 -1.93909 -1.11117 -1.00902 -0.95426 -0.94765 -0.90396 -0.83139 -0.77631 -0.76876 -0.73452 -0.69092 -0.67970 -0.64549 -0.62163 -0.59111 -0.58714 -0.56142 -0.55544 -0.54357 -0.53148 -0.52672 -0.49704 -0.49147 -0.47734 -0.45976 -0.44007 -0.40280 -0.39320 -0.38243 -0.35375 -0.32213 -0.29494 -0.29298 -0.28728 -0.01712 0.01577 0.05215 0.08227 0.12071 0.15257 0.16222 0.16268 0.18365 0.18918 0.20080 0.20480 0.21849 0.22582 0.23805 0.24649 0.26083 0.29809 0.31583 0.31591 0.32413 0.32803 0.33867 0.34038 0.36557 0.38271 0.42360 0.42907 0.44986 0.44999 0.46232 0.46499 0.50184 0.51036 0.51200 0.51281 0.52534 0.53607 0.54815 0.55222 0.56193 0.56240 0.56556 0.57784 0.58602 0.58909 0.60053 0.63031 0.63790 0.64677 0.65146 0.67563 0.68567 0.69419 0.69516 0.69549 0.71233 0.73242 0.74100 0.74431 0.75482 0.75726 0.76320 0.76761 0.77878 0.78611 0.80005 0.80327 0.80800 0.81893 0.83626 0.85890 0.90213 0.91679 0.93540 0.94423 0.97856 1.01714 1.02995 1.05027 1.06476 1.07309 1.11918 1.14195 1.16536 1.18618 1.19514 1.23644 1.23838 1.25387 1.25582 1.29334 1.29603 1.31548 1.34651 1.36585 1.38307 1.39024 1.42249 1.43568 1.45531 1.51031 1.51867 1.57578 1.58869 1.60010 1.67049 1.68866 1.70277 1.72080 1.74283 1.75125 1.75734 1.78865 1.79841 1.80043 1.81186 1.82126 1.82415 1.83608 1.84501 1.91497 1.91675 1.94417 1.94840 1.96940 1.98598 1.98735 2.00757 2.02509 2.02939 2.04658 2.05571 2.05909 2.06778 2.10457 2.13741 2.17888 2.18606 2.20347 2.27039 2.32291 2.33932 2.35492 2.39535 2.39886 2.44726 2.45175 2.47089 2.48410 2.51355 2.54975 2.56302 2.58935 2.62878 2.66556 2.67712 2.68518 2.73379 2.75677 2.76215 2.77211 2.79092 2.82842 2.84129 2.89556 2.91250 2.94139 2.95786 2.98235 3.01620 3.05942 3.07800 3.17437 3.18086 3.24452 3.29118 3.33359 3.42076 3.46058 3.73128 18.88733 18.93157 19.15391 56.70386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C H H H H H N C C C H H H H B N N I 0.059813 -0.047348 0.130999 0.130999 -0.047348 0.057266 0.058154 0.092946 0.092946 0.058154 -0.124728 -0.027257 -0.027257 -0.024497 0.032644 0.032644 0.095184 0.046539 -0.068082 -0.129002 -0.129002 -0.263765 -0.00000 -1.99766082e+00 -1.14200479e+00 5.37526160e-08 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0775 -2.9027 0.0000 5.8487 -69.2397 -99.1598 -94.0433 -6.8983 0.0000 -0.0000 18.2412 -11.6789 -6.5623 -6.8983 0.0000 -0.0000 -24.3718 65.7743 0.0000 36.1378 6.6335 0.0000 -2.9607 23.1328 0.0000 0.0000 -2110.3433 -1088.5390 -568.2462 21.2292 0.0001 38.5017 0.0001 0.0001 -0.0000 -602.7254 -455.0356 -287.4180 -0.0000 0.0000 15.3091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -796.7035034 4.215E-9 1.869E-5 14.4903031,-4.8789333,-9.6113698,-0.0000366,2.1883581,0.00002 C01 [X(C8H9B1I1N3)] 1.5610951 -0.0000116 1.6905046 0.000005785 -0.000000001 -0.000012246 -0.000003547 0.000008443 -0.000009058 0.000000378 -0.000003646 0.000014417 0.000000392 0.000003634 0.000014418 -0.000003545 -0.000008437 -0.000009056 -0.000000206 0.000000000 0.000001409 0.000001190 -0.000001394 -0.000002810 0.000003061 0.000002629 0.000001019 0.000003064 -0.000002624 0.000001019 0.000001191 0.000001395 -0.000002812 -0.000043431 0.000000017 -0.000007181 0.000027688 -0.000018899 0.000014554 0.000028003 0.000018648 0.000015798 -0.000010122 0.000000050 -0.000017054 -0.000003875 -0.000003944 0.000005829 -0.000003950 0.000004077 0.000005450 -0.000004087 -0.000000110 0.000014495 -0.000008222 0.000000074 0.000002871 0.000105487 0.000000003 0.000000666 -0.000044425 -0.000009434 0.000002042 -0.000044546 0.000009551 0.000001682 -0.000006281 -0.000000033 -0.000035452 275.82117 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,22,20,21,11/E:(2,3)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,11.2,12.2/rA:22nC3C3C3C3C3HHHHHNC3C3CHHHHB4N2N2I/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;s19;/rC:3.4967,0,.1969;2.8002,1.2015,.0852;1.4333,1.1663,-.1407;1.4333,-1.1663,-.1407;2.8002,-1.2015,.0852;4.5746,0,.3713;3.3061,2.1633,.1707;.8023,2.0528,-.2299;.8023,-2.0528,-.2299;3.3061,-2.1633,.1707;.7808,0,-.2537;-2.6147,-1.2436,.1962;-2.6147,1.2436,.1963;-3.4621,0,.0566;-3.1227,-2.151,.5684;-3.1227,2.151,.5684;-3.8966,0,-.9638;-4.3128,0,.755;-.7922,0,-.5838;-1.3821,-1.28,-.0917;-1.3821,1.28,-.0917;-.8547,0,-2.9056; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 60 C1[X(C8H9BIN3)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.82117 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,22,20,21,11/E:(2,3)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,11.2,12.2/rA:22nC3C3C3C3C3HHHHHNC3C3CHHHHB4N2N2I/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;s19;/rC:3.4967,0,.1969;2.8002,1.2015,.0852;1.4333,1.1663,-.1407;1.4333,-1.1663,-.1407;2.8002,-1.2015,.0852;4.5746,0,.3713;3.3061,2.1633,.1707;.8023,2.0528,-.2299;.8023,-2.0528,-.2299;3.3061,-2.1633,.1707;.7808,0,-.2537;-2.6147,-1.2436,.1962;-2.6147,1.2436,.1963;-3.4621,0,.0566;-3.1227,-2.151,.5684;-3.1227,2.151,.5684;-3.8966,0,-.9638;-4.3128,0,.755;-.7922,0,-.5838;-1.3821,-1.28,-.0917;-1.3821,1.28,-.0917;-.8547,0,-2.9056; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 1 1 1 1 1 14 12 12 12 1 1 1 1 11 14 14 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 126.9004000 0 0 0 0 0 1 1 1 1 1 2 0 0 0 1 1 1 1 3 2 2 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_I_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 11 12 12 12 13 13 13 14 14 19 19 19 2 5 6 3 7 8 11 5 9 11 10 19 14 15 20 14 16 21 17 18 20 21 22 1.3933 1.3933 1.0919 1.3859 1.0901 1.0917 1.3412 1.3859 1.0917 1.3412 1.0901 1.6072 1.5113 1.1045 1.2663 1.5113 1.1045 1.2663 1.1091 1.1007 1.4928 1.4928 2.3227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 5 1 1 3 2 2 8 5 5 9 1 1 4 3 3 4 14 14 15 14 14 16 12 12 12 13 13 17 11 11 11 20 20 21 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 21 5 6 6 3 7 7 8 11 11 9 11 11 4 10 10 4 19 19 15 20 20 16 21 21 13 17 18 17 18 18 20 21 22 21 22 22 19 19 119.1629 120.4185 120.4185 118.9632 121.5009 119.5359 124.2468 121.0396 114.7103 124.2468 121.0396 114.7103 118.9632 121.5009 119.5359 120.8288 119.5652 119.5652 116.6982 123.2575 120.0443 116.6982 123.2575 120.0443 110.7441 107.7394 112.0083 107.7394 112.0083 106.3157 108.6035 108.6035 103.3925 118.0585 108.5973 108.5972 115.781 115.781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 9 9 11 11 5 5 9 9 3 3 3 4 4 4 15 15 15 20 20 20 14 15 16 16 16 21 21 21 14 16 11 21 22 11 20 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 11 11 11 11 5 5 5 5 11 11 11 11 19 19 19 19 19 19 14 14 14 14 14 14 20 20 14 14 14 14 14 14 21 21 20 20 20 21 21 21 3 7 3 7 4 10 4 10 8 11 8 11 4 19 4 19 1 10 1 10 3 19 3 19 20 21 22 20 21 22 13 17 18 13 17 18 19 19 12 17 18 12 17 18 19 19 12 12 12 13 13 13 -0.3162 179.7318 179.779 -0.173 0.3162 -179.7318 -179.779 0.173 179.2123 -0.0919 -0.8348 179.8611 0.5103 -177.1573 -178.8565 3.4759 -179.2123 0.8348 0.0919 -179.8611 -0.5103 177.1573 178.8565 -3.4759 -155.9344 -26.3682 88.8487 26.3682 155.9344 -88.8487 152.8824 -89.5214 27.058 -27.2296 90.3665 -153.054 0.2027 -179.9129 -152.882 89.5219 -27.0576 27.2294 -90.3668 153.0538 -0.2023 179.9126 154.0234 29.9087 -94.1921 -154.0236 -29.9089 94.1919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00327 0.00477 0.01262 0.01373 0.01610 0.01781 0.01783 0.02299 0.02510 0.02528 0.02617 0.02746 0.02956 0.03159 0.03208 0.04050 0.04292 0.05305 0.07069 0.07228 0.09316 0.09467 0.10816 0.11423 0.11587 0.12056 0.12616 0.12899 0.13016 0.13797 0.15740 0.16200 0.17461 0.19122 0.19882 0.20626 0.21768 0.23625 0.24031 0.27873 0.28318 0.30080 0.32096 0.32839 0.33288 0.33563 0.34352 0.34525 0.36666 0.37064 0.37120 0.37418 0.37636 0.44984 0.46092 0.51405 0.53735 0.57243 0.67378 0.79817 Angle between quadratic step and forces= 58.26 degrees. 1 2 0.00024713 0.00000006 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.63300 2.63300 2.06343 2.61897 2.05997 2.06303 2.53452 2.61897 2.06303 2.53452 2.05997 3.03725 2.85593 2.08726 2.39303 2.85593 2.08726 2.39303 2.09583 2.08004 2.82100 2.82099 4.38917 2.07978 2.10170 2.10170 2.07630 2.12059 2.08630 2.16852 2.11254 2.00207 2.16852 2.11254 2.00207 2.07630 2.12059 2.08630 2.10886 2.08681 2.08681 2.03677 2.15125 2.09517 2.03677 2.15125 2.09517 1.93285 1.88041 1.95491 1.88041 1.95491 1.85556 1.89549 1.89549 1.80454 2.06051 1.89538 1.89538 2.02076 2.02076 -0.00552 3.13691 3.13774 -0.00302 0.00552 -3.13691 -3.13774 0.00302 3.12784 -0.00160 -0.01457 3.13917 0.00891 -3.09198 -3.12163 0.06067 -3.12784 0.01457 0.00160 -3.13917 -0.00891 3.09198 3.12163 -0.06067 -2.72157 -0.46021 1.55070 0.46021 2.72157 -1.55070 2.66830 -1.56244 0.47225 -0.47525 1.57719 -2.67130 0.00354 -3.14007 -2.66829 1.56245 -0.47224 0.47524 -1.57720 2.67129 -0.00353 3.14007 2.68822 0.52200 -1.64396 -2.68822 -0.52201 1.64396 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00004 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00002 0.00000 0.00000 0.00002 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 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00031 0.00006 0.00002 -0.00003 0.00006 0.00002 -0.00003 -0.00004 0.00003 0.00012 0.00012 0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00006 -0.00001 0.00006 -0.00001 -0.00010 0.00003 0.00003 0.00013 -0.00008 -0.00005 -0.00004 0.00018 0.00018 -0.00006 -0.00008 0.00007 0.00006 0.00006 0.00008 -0.00007 -0.00006 0.00006 -0.00008 0.00008 -0.00006 0.00022 0.00032 0.00010 0.00020 -0.00006 -0.00008 0.00008 0.00006 -0.00022 -0.00032 -0.00010 -0.00020 -0.00003 -0.00008 -0.00005 0.00008 0.00003 0.00005 0.00015 0.00026 0.00017 0.00010 0.00020 0.00011 0.00019 0.00014 -0.00016 -0.00027 -0.00017 -0.00010 -0.00020 -0.00011 -0.00020 -0.00013 -0.00056 -0.00057 -0.00041 0.00056 0.00057 0.00041 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00031 0.00006 0.00002 -0.00003 0.00006 0.00002 -0.00003 -0.00004 0.00003 0.00012 0.00012 0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00006 -0.00001 0.00006 -0.00001 -0.00010 0.00003 0.00003 0.00013 -0.00008 -0.00005 -0.00004 0.00018 0.00018 -0.00006 -0.00008 0.00007 0.00006 0.00006 0.00008 -0.00007 -0.00006 0.00006 -0.00008 0.00008 -0.00006 0.00022 0.00032 0.00010 0.00020 -0.00006 -0.00008 0.00008 0.00006 -0.00022 -0.00032 -0.00010 -0.00020 -0.00003 -0.00008 -0.00005 0.00008 0.00003 0.00005 0.00015 0.00026 0.00017 0.00010 0.00020 0.00011 0.00019 0.00014 -0.00016 -0.00027 -0.00017 -0.00010 -0.00020 -0.00011 -0.00020 -0.00013 -0.00056 -0.00057 -0.00041 0.00056 0.00057 0.00041 2.63301 2.63301 2.06343 2.61897 2.05997 2.06303 2.53454 2.61897 2.06303 2.53454 2.05997 3.03694 2.85599 2.08729 2.39300 2.85599 2.08729 2.39300 2.09579 2.08006 2.82111 2.82111 4.38949 2.07978 2.10170 2.10170 2.07630 2.12058 2.08630 2.16849 2.11255 2.00209 2.16849 2.11255 2.00209 2.07630 2.12058 2.08630 2.10883 2.08682 2.08682 2.03674 2.15126 2.09518 2.03674 2.15126 2.09518 1.93286 1.88046 1.95491 1.88046 1.95491 1.85546 1.89552 1.89552 1.80467 2.06043 1.89533 1.89533 2.02094 2.02094 -0.00558 3.13683 3.13781 -0.00296 0.00558 -3.13683 -3.13781 0.00296 3.12790 -0.00168 -0.01450 3.13911 0.00913 -3.09165 -3.12154 0.06087 -3.12790 0.01450 0.00168 -3.13911 -0.00913 3.09165 3.12154 -0.06087 -2.72160 -0.46029 1.55065 0.46029 2.72160 -1.55065 2.66846 -1.56219 0.47242 -0.47515 1.57740 -2.67118 0.00373 -3.13994 -2.66846 1.56219 -0.47242 0.47515 -1.57740 2.67118 -0.00373 3.13994 2.68766 0.52143 -1.64437 -2.68766 -0.52143 1.64437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.001012 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.128799e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 11 12 12 12 13 13 13 14 14 19 19 19 2 5 6 3 7 8 11 5 9 11 10 19 14 15 20 14 16 21 17 18 20 21 22 1.3933 1.3933 1.0919 1.3859 1.0901 1.0917 1.3412 1.3859 1.0917 1.3412 1.0901 1.6072 1.5113 1.1045 1.2663 1.5113 1.1045 1.2663 1.1091 1.1007 1.4928 1.4928 2.3227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 5 1 1 3 2 2 8 5 5 9 1 1 4 3 3 4 14 14 15 14 14 16 12 12 12 13 13 17 11 11 11 20 20 21 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 21 5 6 6 3 7 7 8 11 11 9 11 11 4 10 10 4 19 19 15 20 20 16 21 21 13 17 18 17 18 18 20 21 22 21 22 22 19 19 119.1629 120.4185 120.4185 118.9632 121.5009 119.5359 124.2468 121.0396 114.7103 124.2468 121.0396 114.7103 118.9632 121.5009 119.5359 120.8288 119.5652 119.5652 116.6982 123.2575 120.0443 116.6982 123.2575 120.0443 110.7441 107.7394 112.0083 107.7394 112.0083 106.3157 108.6035 108.6035 103.3925 118.0585 108.5973 108.5972 115.781 115.781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 9 9 11 11 5 5 9 9 3 3 3 4 4 4 15 15 15 20 20 20 14 15 16 16 16 21 21 21 14 16 11 21 22 11 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 11 11 11 11 5 5 5 5 11 11 11 11 19 19 19 19 19 19 14 14 14 14 14 14 20 20 14 14 14 14 14 14 21 21 20 20 20 21 21 3 7 3 7 4 10 4 10 8 11 8 11 4 19 4 19 1 10 1 10 3 19 3 19 20 21 22 20 21 22 13 17 18 13 17 18 19 19 12 17 18 12 17 18 19 19 12 12 12 13 13 -0.3162 179.7318 179.779 -0.173 0.3162 -179.7318 -179.779 0.173 179.2123 -0.0919 -0.8348 179.8611 0.5103 -177.1573 -178.8565 3.4759 -179.2123 0.8348 0.0919 -179.8611 -0.5103 177.1573 178.8565 -3.4759 -155.9344 -26.3682 88.8487 26.3682 155.9344 -88.8487 152.8824 -89.5214 27.058 -27.2296 90.3665 -153.054 0.2027 -179.9129 -152.882 89.5219 -27.0576 27.2294 -90.3668 153.0538 -0.2023 179.9126 154.0234 29.9087 -94.1921 -154.0236 -29.9089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 253 A 239 A 239 430 253 54 54 913.4129067404 22 22 22 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 -0.0151517236 0.000000 1.393324 0.000000 2.394211 1.385902 0.000000 2.394211 2.743413 2.332684 0.000000 1.393324 2.403064 2.743413 1.385902 0.000000 1.091919 2.162000 3.389798 3.389798 2.162000 0.000000 2.171837 1.090089 2.144419 3.832899 3.403731 2.515791 0.000000 3.414098 2.194417 1.091710 3.281571 3.831617 4.336582 2.538105 0.000000 3.414098 3.831617 3.281571 1.091710 2.194417 4.336582 4.919847 4.105517 0.000000 2.171837 3.403731 3.832899 2.144419 1.090089 2.515791 4.326596 4.919847 2.538105 0.000000 2.753072 2.374123 1.341210 1.341210 2.374123 3.844985 3.352213 2.053009 2.053009 3.352213 0.000000 6.236685 5.942377 4.723066 4.062708 5.416183 7.298206 6.831086 4.766887 3.537250 5.991894 3.643942 0.000000 6.236686 5.416184 4.062709 4.723067 5.942378 7.298208 5.991895 3.537251 4.766888 6.831087 3.643943 2.487160 0.000000 6.960211 6.376526 5.036220 5.036220 6.376526 8.042858 7.106422 4.741357 4.741356 7.106422 4.254178 1.511291 1.511291 0.000000 6.970072 6.823017 5.680192 4.714795 6.017930 7.994674 7.752504 5.806415 4.006541 6.441129 4.532101 1.104532 3.452513 2.236954 0.000000 6.970072 6.017931 4.714795 5.680192 6.823017 7.994675 6.441130 4.006542 5.806414 7.752504 4.532101 3.452511 1.104532 2.236954 4.302035 0.000000 7.483874 6.884088 5.517708 5.517707 6.884087 8.575783 7.605659 5.179936 5.179935 7.605658 4.730966 2.129650 2.129650 1.109063 2.751972 2.751974 0.000000 7.829489 7.244805 5.931300 5.931300 7.244805 8.895753 7.941649 5.598942 5.598942 7.941649 5.192535 2.177685 2.177686 1.100707 2.465382 2.465381 1.768465 0.000000 4.359403 3.846604 2.551341 2.551341 3.846604 5.451154 4.695253 2.623243 2.623243 4.695253 1.607245 2.340186 2.340186 2.745587 3.374258 3.374258 3.127559 3.766585 0.000000 5.052163 4.866244 3.730013 2.818055 4.186717 6.110240 5.822729 3.987179 2.321135 4.777895 2.518441 1.266337 2.823230 2.446770 2.055281 3.903484 2.953260 3.308252 1.492806 0.000000 5.052164 4.186718 2.818055 3.730013 4.866245 6.110240 4.777896 2.321135 3.987179 5.822729 2.518441 2.823229 1.266337 2.446770 3.903485 2.055282 2.953261 3.308251 1.492806 2.559954 0.000000 5.344160 4.873027 3.773521 3.773521 4.873027 6.341550 5.608546 3.757480 3.757480 5.608546 3.115646 3.776988 3.776986 3.946271 4.673262 4.673262 3.608852 5.035743 2.322651 3.136033 3.136032 0.000000 C8H9BIN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.82117 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,22,20,21,11/E:(2,3)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,11.2,12.2/rA:22nC3C3C3C3C3HHHHHNC3C3CHHHHB4N2N2I/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;s19;/rC:-4.0549,-.1258,0;-3.3571,-.229,-1.2015;-1.9856,-.4251,-1.1663;-1.9856,-.4251,1.1663;-3.3571,-.229,1.2015;-5.1353,.0325,0;-3.8653,-.1582,-2.1633;-1.357,-.5301,-2.0528;-1.357,-.5301,2.0528;-3.8653,-.1582,2.1633;-1.3294,-.5139,0;1.7731,-1.9653,1.2436;1.7731,-1.9653,-1.2436;2.6231,-2.0873,0;2.1454,-2.4732,2.151;2.1454,-2.4732,-2.151;3.3448,-1.2451,0;3.2242,-3.0095,0;.27,-.6727,0;.6843,-1.3196,1.28;.6843,-1.3196,-1.28;1.0287,1.5225,0; 0.7302709 0.4336678 0.3364024 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= 252 252 252 252 252 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -796.703503384365 -796.703503384 1 6.071711723745e+02 -3.615663504672e+03 1.298391073897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572729726 LenY= 1572665276 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6585 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=842484484. 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= 28680 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.45D-14 1.45D-09 XBig12= 8.23D+01 3.72D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.45D-14 1.45D-09 XBig12= 9.06D+00 5.53D-01. 66 vectors produced by pass 2 Test12= 1.45D-14 1.45D-09 XBig12= 2.20D-01 1.03D-01. 66 vectors produced by pass 3 Test12= 1.45D-14 1.45D-09 XBig12= 2.69D-03 6.87D-03. 66 vectors produced by pass 4 Test12= 1.45D-14 1.45D-09 XBig12= 2.64D-05 7.91D-04. 66 vectors produced by pass 5 Test12= 1.45D-14 1.45D-09 XBig12= 1.86D-07 7.23D-05. 65 vectors produced by pass 6 Test12= 1.45D-14 1.45D-09 XBig12= 1.07D-09 6.20D-06. 29 vectors produced by pass 7 Test12= 1.45D-14 1.45D-09 XBig12= 5.56D-12 2.76D-07. 3 vectors produced by pass 8 Test12= 1.45D-14 1.45D-09 XBig12= 2.66D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 493 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.613 -17.589 123.002 -0.000 -0.000 120.592 179.768 -16.573 140.208 -0.000 -0.000 150.320 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1337.100S Tue Sep 3 17:58:38 2024 -14.53201 -14.40450 -14.40446 -10.38071 -10.38070 -10.36394 -10.34984 -10.34982 -10.33738 -10.33732 -10.30306 -6.89700 -6.88631 -4.91519 -4.90655 -4.90610 -1.94944 -1.94693 -1.94648 -1.93910 -1.93909 -1.11117 -1.00902 -0.95426 -0.94765 -0.90396 -0.83139 -0.77631 -0.76876 -0.73452 -0.69092 -0.67970 -0.64549 -0.62163 -0.59111 -0.58714 -0.56142 -0.55544 -0.54357 -0.53148 -0.52672 -0.49704 -0.49147 -0.47734 -0.45976 -0.44007 -0.40280 -0.39320 -0.38243 -0.35375 -0.32213 -0.29494 -0.29298 -0.28728 -0.01712 0.01577 0.05215 0.08227 0.12071 0.15257 0.16222 0.16268 0.18365 0.18918 0.20080 0.20480 0.21849 0.22582 0.23805 0.24649 0.26083 0.29809 0.31583 0.31591 0.32413 0.32803 0.33867 0.34038 0.36557 0.38271 0.42360 0.42907 0.44986 0.44999 0.46232 0.46499 0.50184 0.51036 0.51200 0.51281 0.52534 0.53607 0.54815 0.55222 0.56193 0.56240 0.56556 0.57784 0.58602 0.58909 0.60053 0.63031 0.63790 0.64677 0.65146 0.67563 0.68567 0.69419 0.69516 0.69549 0.71233 0.73242 0.74100 0.74431 0.75482 0.75726 0.76320 0.76761 0.77878 0.78611 0.80005 0.80327 0.80800 0.81893 0.83626 0.85890 0.90213 0.91679 0.93540 0.94423 0.97856 1.01714 1.02995 1.05027 1.06476 1.07309 1.11918 1.14195 1.16536 1.18618 1.19514 1.23644 1.23838 1.25387 1.25582 1.29334 1.29603 1.31548 1.34651 1.36585 1.38307 1.39024 1.42249 1.43568 1.45531 1.51031 1.51867 1.57578 1.58869 1.60010 1.67049 1.68866 1.70277 1.72080 1.74283 1.75125 1.75734 1.78865 1.79841 1.80043 1.81186 1.82126 1.82415 1.83608 1.84501 1.91497 1.91675 1.94417 1.94840 1.96940 1.98598 1.98735 2.00757 2.02509 2.02939 2.04658 2.05571 2.05909 2.06778 2.10457 2.13741 2.17888 2.18606 2.20347 2.27039 2.32291 2.33932 2.35492 2.39535 2.39886 2.44726 2.45175 2.47089 2.48410 2.51355 2.54975 2.56302 2.58935 2.62878 2.66556 2.67712 2.68518 2.73379 2.75677 2.76215 2.77211 2.79092 2.82842 2.84129 2.89556 2.91250 2.94139 2.95786 2.98235 3.01620 3.05942 3.07800 3.17437 3.18086 3.24452 3.29118 3.33359 3.42076 3.46058 3.73128 18.88733 18.93157 19.15391 56.70386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C H H H H H N C C C H H H H B N N I 0.059813 -0.047348 0.130999 0.130999 -0.047348 0.057266 0.058154 0.092946 0.092946 0.058154 -0.124728 -0.027257 -0.027257 -0.024497 0.032644 0.032644 0.095184 0.046539 -0.068082 -0.129002 -0.129002 -0.263765 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 12 13 14 19 20 21 22 C C C C C N C C C B N N I 0.117079 0.010806 0.223945 0.223945 0.010806 -0.124728 0.005387 0.005387 0.117226 -0.068082 -0.129002 -0.129002 -0.263765 -0.00000 -1.99766000e+00 -1.14200518e+00 5.64710217e-08 1.71612610e+02 -1.75890589e+01 1.23001913e+02 -5.33932480e-06 -1.16051734e-05 1.20592197e+02 -2.2384 -0.0007 -0.0005 0.0002 1.3307 12.6173 54.0211 59.4244 78.5951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.9305 59.4239 78.5950 150.8371 177.7105 203.0551 207.8539 283.1378 366.9760 397.4007 413.8951 446.0706 475.2944 555.9395 570.2392 649.7856 667.5459 715.0813 733.5156 781.2531 813.8876 842.1419 888.0372 907.0796 943.1761 982.8487 983.8217 1017.9843 1046.1293 1047.8654 1052.7326 1061.0777 1088.2444 1099.1438 1141.0765 1146.9424 1172.9285 1174.2974 1236.0447 1344.1774 1352.8455 1373.1885 1394.1628 1400.4318 1420.8785 1514.1620 1531.0920 1673.2900 1719.5614 1742.9215 1803.0259 3020.6303 3072.6249 3074.5469 3120.5174 3223.4236 3242.5484 3245.4564 3252.1007 3255.3812 4.0453 5.7176 4.5519 4.3629 4.7327 5.6119 3.9657 5.6540 3.1526 6.1112 2.7816 4.5281 3.6568 3.6460 8.1696 4.7633 6.3479 1.8051 3.2392 1.9720 2.3336 1.1741 3.8743 1.2416 3.9441 5.2733 2.0463 1.3834 2.0671 1.4030 1.3831 4.5458 2.2986 1.9114 3.1421 2.0797 1.1426 1.2403 1.1968 3.3027 2.2089 1.4774 1.3153 1.1778 1.1656 2.5434 2.3012 6.8349 5.8335 10.1120 9.9772 1.0693 1.0896 1.0911 1.0951 1.0908 1.0915 1.0957 1.0981 1.1017 0.0069 0.0119 0.0166 0.0585 0.0881 0.1363 0.1009 0.2671 0.2501 0.5686 0.2808 0.5308 0.4867 0.6639 1.5652 1.1849 1.6666 0.5438 1.0269 0.7092 0.9108 0.4906 1.8001 0.6019 2.0672 3.0013 1.1669 0.8447 1.3328 0.9076 0.9031 3.0155 1.6038 1.3605 2.4104 1.6119 0.9262 1.0077 1.0773 3.5159 2.3819 1.6414 1.5063 1.3609 1.3865 3.4357 3.1783 11.2752 10.1628 18.0984 19.1101 5.7485 6.0609 6.0769 6.2830 6.6778 6.7613 6.7995 6.8425 6.8790 0.0172 3.8872 3.2168 1.1975 1.2426 4.6018 0.4146 1.8036 14.7087 5.2679 0.0252 0.7195 2.5879 21.1462 8.3422 36.7832 0.1385 33.4807 33.6867 137.0642 26.3772 3.3220 20.5558 0.1680 96.8468 85.9097 0.0804 7.5856 13.2563 1.1640 3.5723 9.3929 7.2590 37.7359 171.7852 17.6741 0.0714 14.5124 48.7309 12.3154 32.3849 9.6039 15.2150 31.2624 10.9779 57.0049 16.4626 7.7032 38.9271 0.0069 273.0855 1.7311 77.1892 48.0520 27.7253 3.1567 5.2276 9.9371 4.2947 25.5510 0.00 -0.00 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0.597 1.974 4.476 3 0.600 1.964 3.926 4 0.618 1.902 2.662 5 0.628 1.870 2.352 6 0.639 1.836 2.105 7 0.641 1.829 2.062 8 0.682 1.705 1.515 9 0.740 1.540 1.092 10 0.764 1.476 0.972 11 0.777 1.440 0.913 12 0.805 1.370 0.808 13 0.832 1.305 0.723 14 0.911 1.127 0.532 15 0.926 1.096 0.504 0.111196e-59 -59.953912 -138.048983 0.104487e+19 18.019061 41.490421 0.221143e-74 -74.655326 -171.900242 1 0.383162e+01 0.583382 1.343287 2 0.347531e+01 0.540993 1.245682 3 0.262088e+01 0.418447 0.963509 4 0.134396e+01 0.128388 0.295624 5 0.113110e+01 0.053501 0.123190 6 0.980821e+00 -0.008410 -0.019365 7 0.956374e+00 -0.019372 -0.044606 8 0.677910e+00 -0.168828 -0.388741 9 0.497127e+00 -0.303533 -0.698910 10 0.449356e+00 -0.347409 -0.799939 11 0.426207e+00 -0.370380 -0.852830 12 0.385662e+00 -0.413793 -0.952793 13 0.353296e+00 -0.451861 -1.040448 14 0.280671e+00 -0.551802 -1.270571 15 0.269832e+00 -0.568907 -1.309956 0.207800e+04 3.317646 7.639163 1 0.436410e+01 0.639895 1.473412 2 0.401109e+01 0.603262 1.389063 3 0.316814e+01 0.500805 1.153146 4 0.193396e+01 0.286447 0.659569 5 0.173668e+01 0.239721 0.551977 6 0.160091e+01 0.204368 0.470574 7 0.157919e+01 0.198434 0.456912 8 0.134235e+01 0.127867 0.294425 9 0.120508e+01 0.081015 0.186544 10 0.117225e+01 0.069021 0.158926 11 0.115700e+01 0.063334 0.145833 12 0.113146e+01 0.053637 0.123504 13 0.111222e+01 0.046192 0.106362 14 0.107339e+01 0.030758 0.070822 15 0.106816e+01 0.028638 0.065940 0.100000e+01 0.000000 0.000000 0.189102e+09 8.276697 19.057799 0.265900e+07 6.424718 14.793460 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0775 -2.9027 0.0000 5.8487 -69.2398 -99.1598 -94.0433 -6.8983 0.0000 -0.0000 18.2412 -11.6789 -6.5623 -6.8983 0.0000 -0.0000 -24.3717 65.7743 0.0000 36.1378 6.6335 0.0000 -2.9607 23.1328 0.0000 0.0000 -2110.3435 -1088.5390 -568.2462 21.2292 0.0001 38.5017 0.0001 0.0001 -0.0000 -602.7254 -455.0355 -287.4181 -0.0000 0.0000 15.3091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -796.7035034 1.611E-9 1.87E-5 0.1695184 0.1806691 -796.5228343 -796.5218901 -796.5731596 14.4902991,-4.8789278,-9.6113713,-0.0000366,2.1883553,0.00002 C01 [X(C8H9B1I1N3)] 1.5610942 -0.0000116 1.6905047 0.1867096 0. 0.0122042 0. 0.2719622 0.0000015 0.0238455 0.0000015 -0.0300289 -0.2488772 0.3535902 -0.0296319 0.1603977 -0.0736345 0.0338199 -0.0251147 0.0571646 -0.0944909 0.2807343 -0.2514223 0.0377172 0.2008202 0.0335442 0.0527137 0.0230524 -0.0344336 0.052487 0.2807341 0.2514212 0.0377195 -0.2008213 0.0335441 -0.0527141 0.0230505 0.0344334 0.0524868 -0.2488787 -0.3535894 -0.0296356 -0.1603969 -0.073632 -0.0338195 -0.0251165 -0.0571644 -0.0944918 -0.0233102 0.0000003 -0.0224429 0.0000003 0.0981034 0. -0.0214913 0. 0.1080868 0.0621363 -0.0298649 -0.0139756 -0.0370313 0.0136092 -0.0082597 -0.0074928 -0.0074294 0.1254688 0.2523548 0.0161363 0.0021754 -0.004602 0.121471 0.0048508 -0.0102091 -0.0012542 0.0995331 0.2523555 -0.0161368 0.0021752 0.0046019 0.121471 -0.0048506 -0.0102091 0.0012545 0.0995331 0.0621365 0.0298649 -0.0139752 0.0370313 0.0136089 0.0082586 -0.0074924 0.0074283 0.1254689 -0.8542787 0.0000015 -0.0844384 0.000001 -0.1797007 0.0000006 -0.0408478 0.0000005 -0.2557384 0.7260045 -0.0334126 -0.1919633 -0.1051066 0.5451685 -0.1015627 -0.0507974 -0.1478657 -0.0187878 0.7260035 0.0334142 -0.1919638 0.1051074 0.5451654 0.1015676 -0.0508002 0.1478729 -0.0187829 -0.23179 0. -0.0179866 0. -0.4096966 -0.0000024 -0.1940469 -0.0000018 0.1907842 -0.048263 -0.0712188 0.0662326 -0.1129671 -0.1251817 0.0785688 0.0615636 0.0901441 0.0526847 -0.048262 0.0712176 0.0662329 0.1129657 -0.1251802 -0.0785702 0.0615669 -0.0901478 0.0526817 0.0776149 0. 0.0040581 0.0000006 0.08704 0. -0.0722883 0.0000001 0.0212093 -0.050938 -0.0000001 0.0822119 -0.0000007 0.0356974 0. 0.1500378 0. 0.0103743 1.7273968 -0.0000015 -0.0394007 -0.000001 0.6581881 -0.0000055 -0.1370106 -0.0000045 1.604056 -1.2240128 -0.0792758 0.1715729 -0.1226251 -0.6607703 0.0886242 0.1306179 0.1245193 -0.5997231 -1.2240117 0.0792758 0.1715747 0.1226261 -0.6607683 -0.0886247 0.1306181 -0.1245209 -0.5997258 -0.4315585 0.0000003 -0.0184606 0. -0.2700091 0.0000034 0.0485645 0.0000032 -0.8830852 177.3060842|-0.0000836|120.5921973|-0.4422751|0.000006|117.3084395 0.000005773 -0.000000001 -0.000012246 -0.000003585 0.000008483 -0.000009063 0.000000358 -0.000003634 0.000014416 0.000000372 0.000003622 0.000014417 -0.000003583 -0.000008476 -0.000009061 -0.000000160 0.000000000 0.000001418 0.000001197 -0.000001391 -0.000002808 0.000003079 0.000002608 0.000001019 0.000003082 -0.000002603 0.000001019 0.000001197 0.000001392 -0.000002810 -0.000043401 0.000000016 -0.000007177 0.000027697 -0.000018913 0.000014564 0.000028012 0.000018663 0.000015809 -0.000010120 0.000000050 -0.000017067 -0.000003868 -0.000003930 0.000005829 -0.000003943 0.000004064 0.000005450 -0.000004080 -0.000000110 0.000014503 -0.000008221 0.000000074 0.000002867 0.000105485 0.000000003 0.000000638 -0.000044445 -0.000009422 0.000002043 -0.000044566 0.000009540 0.000001683 -0.000006281 -0.000000033 -0.000035442 275.82117 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,22,20,21,11/E:(2,3)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,11.2,12.2/rA:22nC3C3C3C3C3HHHHHNC3C3CHHHHB4N2N2I/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;s19;/rC:3.4967,0,.1969;2.8002,1.2015,.0852;1.4333,1.1663,-.1407;1.4333,-1.1663,-.1407;2.8002,-1.2015,.0852;4.5746,0,.3713;3.3061,2.1633,.1707;.8023,2.0528,-.2299;.8023,-2.0528,-.2299;3.3061,-2.1633,.1707;.7808,0,-.2537;-2.6147,-1.2436,.1962;-2.6147,1.2436,.1963;-3.4621,0,.0566;-3.1227,-2.151,.5684;-3.1227,2.151,.5684;-3.8966,0,-.9638;-4.3128,0,.755;-.7922,0,-.5838;-1.3821,-1.28,-.0917;-1.3821,1.28,-.0917;-.8547,0,-2.9056; Gaussian 16 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C8H9BIN3)] 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 0 0 0 0 275.82117 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,22,20,21,11/E:(2,3)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,11.2,12.2/rA:22nC3C3C3C3C3HHHHHNC3C3CHHHHB4N2N2I/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;s19;/rC:3.4967,0,.1969;2.8002,1.2015,.0852;1.4333,1.1663,-.1407;1.4333,-1.1663,-.1407;2.8002,-1.2015,.0852;4.5746,0,.3713;3.3061,2.1633,.1707;.8023,2.0528,-.2299;.8023,-2.0528,-.2299;3.3061,-2.1633,.1707;.7808,0,-.2537;-2.6147,-1.2436,.1962;-2.6147,1.2436,.1963;-3.4621,0,.0566;-3.1227,-2.151,.5684;-3.1227,2.151,.5684;-3.8966,0,-.9638;-4.3128,0,.755;-.7922,0,-.5838;-1.3821,-1.28,-.0917;-1.3821,1.28,-.0917;-.8547,0,-2.9056; chk=30_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 19 20 21 22 12 12 12 12 12 1 1 1 1 1 14 12 12 12 1 1 1 1 11 14 14 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 126.9004000 0 0 0 0 0 1 1 1 1 1 2 0 0 0 1 1 1 1 3 2 2 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_I_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 548 A 548 874 626 54 54 913.4129067404 22 22 22 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 -0.0151517236 0.000000 1.393324 0.000000 2.394211 1.385902 0.000000 2.394211 2.743413 2.332684 0.000000 1.393324 2.403064 2.743413 1.385902 0.000000 1.091919 2.162000 3.389798 3.389798 2.162000 0.000000 2.171837 1.090089 2.144419 3.832899 3.403731 2.515791 0.000000 3.414098 2.194417 1.091710 3.281571 3.831617 4.336582 2.538105 0.000000 3.414098 3.831617 3.281571 1.091710 2.194417 4.336582 4.919847 4.105517 0.000000 2.171837 3.403731 3.832899 2.144419 1.090089 2.515791 4.326596 4.919847 2.538105 0.000000 2.753072 2.374123 1.341210 1.341210 2.374123 3.844985 3.352213 2.053009 2.053009 3.352213 0.000000 6.236685 5.942377 4.723066 4.062708 5.416183 7.298206 6.831086 4.766887 3.537250 5.991894 3.643942 0.000000 6.236686 5.416184 4.062709 4.723067 5.942378 7.298208 5.991895 3.537251 4.766888 6.831087 3.643943 2.487160 0.000000 6.960211 6.376526 5.036220 5.036220 6.376526 8.042858 7.106422 4.741357 4.741356 7.106422 4.254178 1.511291 1.511291 0.000000 6.970072 6.823017 5.680192 4.714795 6.017930 7.994674 7.752504 5.806415 4.006541 6.441129 4.532101 1.104532 3.452513 2.236954 0.000000 6.970072 6.017931 4.714795 5.680192 6.823017 7.994675 6.441130 4.006542 5.806414 7.752504 4.532101 3.452511 1.104532 2.236954 4.302035 0.000000 7.483874 6.884088 5.517708 5.517707 6.884087 8.575783 7.605659 5.179936 5.179935 7.605658 4.730966 2.129650 2.129650 1.109063 2.751972 2.751974 0.000000 7.829489 7.244805 5.931300 5.931300 7.244805 8.895753 7.941649 5.598942 5.598942 7.941649 5.192535 2.177685 2.177686 1.100707 2.465382 2.465381 1.768465 0.000000 4.359403 3.846604 2.551341 2.551341 3.846604 5.451154 4.695253 2.623243 2.623243 4.695253 1.607245 2.340186 2.340186 2.745587 3.374258 3.374258 3.127559 3.766585 0.000000 5.052163 4.866244 3.730013 2.818055 4.186717 6.110240 5.822729 3.987179 2.321135 4.777895 2.518441 1.266337 2.823230 2.446770 2.055281 3.903484 2.953260 3.308252 1.492806 0.000000 5.052164 4.186718 2.818055 3.730013 4.866245 6.110240 4.777896 2.321135 3.987179 5.822729 2.518441 2.823229 1.266337 2.446770 3.903485 2.055282 2.953261 3.308251 1.492806 2.559954 0.000000 5.344160 4.873027 3.773521 3.773521 4.873027 6.341550 5.608546 3.757480 3.757480 5.608546 3.115646 3.776988 3.776986 3.946271 4.673262 4.673262 3.608852 5.035743 2.322651 3.136033 3.136032 0.000000 C8H9BIN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.82117 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,22,20,21,11/E:(2,3)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,11.2,12.2/rA:22nC3C3C3C3C3HHHHHNC3C3CHHHHB4N2N2I/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;s19;/rC:-4.0549,-.1258,0;-3.3571,-.229,-1.2015;-1.9856,-.4251,-1.1663;-1.9856,-.4251,1.1663;-3.3571,-.229,1.2015;-5.1353,.0325,0;-3.8653,-.1582,-2.1633;-1.357,-.5301,-2.0528;-1.357,-.5301,2.0528;-3.8653,-.1582,2.1633;-1.3294,-.5139,0;1.7731,-1.9653,1.2436;1.7731,-1.9653,-1.2436;2.6231,-2.0873,0;2.1454,-2.4732,2.151;2.1454,-2.4732,-2.151;3.3448,-1.2451,0;3.2242,-3.0095,0;.27,-.6727,0;.6843,-1.3196,1.28;.6843,-1.3196,-1.28;1.0287,1.5225,0; 0.7302709 0.4336678 0.3364024 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= 621 621 621 621 621 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -796.990737830883 -797.053192881222 -0.062455050339 -797.246146579375 -0.192953698153 -797.246719276414 -0.000572697039 -797.246754776234 -0.000035499820 -797.246770393532 -0.000015617298 -797.246771154567 -0.000000761035 -797.246771303872 -0.000000149305 -797.246771322150 -0.000000018279 -797.246771324883 -0.000000002733 -797.246771325245 -0.000000000362 -797.246771325274 -0.000000000029 -797.246771325279 -0.000000000005 -797.246771325 13 6.102882602972e+02 -3.619792985118e+03 1.298860198479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572066876 LenY= 1571674374 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. PT2361.300S Tue Sep 3 18:02:02 2024 -14.52150 -14.39701 -14.39700 -10.36694 -10.36692 -10.35036 -10.33635 -10.33634 -10.32638 -10.32637 -10.29343 -6.90042 -6.87978 -4.91672 -4.91037 -4.91014 -1.95151 -1.94961 -1.94936 -1.94387 -1.94386 -1.11666 -1.01849 -0.96533 -0.95277 -0.90915 -0.84028 -0.77869 -0.77296 -0.73859 -0.69274 -0.68757 -0.64891 -0.61867 -0.59572 -0.58668 -0.55984 -0.55375 -0.54677 -0.53153 -0.52802 -0.49850 -0.49036 -0.47865 -0.45876 -0.43981 -0.40318 -0.39460 -0.38118 -0.35875 -0.32422 -0.29945 -0.29776 -0.29190 -0.01884 0.01318 0.04621 0.07329 0.10584 0.12196 0.13929 0.14348 0.14892 0.15369 0.16490 0.16681 0.17199 0.18173 0.18627 0.19054 0.20386 0.21077 0.22434 0.23355 0.25139 0.25472 0.25566 0.25634 0.26617 0.26727 0.27762 0.27937 0.28624 0.29300 0.29602 0.30821 0.32152 0.32520 0.32660 0.33512 0.33850 0.35439 0.36140 0.36174 0.38380 0.39309 0.40331 0.40919 0.40926 0.41570 0.41860 0.42626 0.44338 0.44667 0.45610 0.45977 0.47463 0.47463 0.48007 0.48839 0.48911 0.48915 0.49816 0.50192 0.50985 0.52289 0.52386 0.52851 0.53306 0.54178 0.54649 0.54937 0.56358 0.56799 0.58032 0.59730 0.59796 0.60454 0.62778 0.63943 0.64343 0.65749 0.66565 0.67703 0.68343 0.69695 0.70114 0.70327 0.71267 0.71724 0.72292 0.72325 0.74578 0.75158 0.76128 0.77412 0.79448 0.80482 0.80792 0.82070 0.82734 0.83144 0.83601 0.84503 0.84602 0.87091 0.88103 0.89132 0.89967 0.90910 0.93469 0.94014 0.95466 0.97977 0.98973 1.00088 1.00683 1.00772 1.01449 1.01858 1.02477 1.02513 1.03127 1.03482 1.04996 1.05712 1.07356 1.08852 1.09845 1.10357 1.10829 1.13238 1.13342 1.14632 1.14789 1.15490 1.17433 1.18989 1.20024 1.21065 1.21969 1.22353 1.22560 1.24263 1.25614 1.27221 1.27438 1.29527 1.30883 1.30986 1.31902 1.33195 1.33565 1.35902 1.37089 1.37273 1.38524 1.39192 1.39300 1.40512 1.41102 1.42590 1.43322 1.45201 1.45418 1.46906 1.47155 1.48492 1.48971 1.50392 1.50466 1.51724 1.52181 1.54189 1.55305 1.56421 1.57172 1.57181 1.58102 1.58449 1.59230 1.61119 1.62993 1.63811 1.64244 1.65094 1.65999 1.67248 1.68955 1.69019 1.70164 1.71176 1.72208 1.73330 1.73491 1.75277 1.75738 1.76292 1.77694 1.80074 1.80758 1.80797 1.84552 1.84912 1.85789 1.87475 1.89062 1.90109 1.91511 1.94392 1.94871 1.96347 1.96515 2.01094 2.02084 2.04196 2.08007 2.09702 2.10478 2.12799 2.14072 2.16297 2.17475 2.18097 2.18730 2.21159 2.28603 2.30645 2.31619 2.33169 2.37729 2.37889 2.39036 2.39807 2.42666 2.43256 2.44670 2.44809 2.45552 2.45878 2.47764 2.48801 2.50722 2.52623 2.54592 2.59602 2.63145 2.63308 2.65119 2.65933 2.68013 2.68430 2.68920 2.71286 2.71363 2.74714 2.74909 2.77495 2.79648 2.80806 2.81464 2.83736 2.84220 2.84811 2.85607 2.86019 2.86872 2.87907 2.88260 2.90896 2.92709 2.94938 2.96145 2.96715 2.97357 2.98892 2.99750 3.02110 3.03266 3.04622 3.06797 3.07536 3.07623 3.08981 3.10190 3.10567 3.12865 3.13235 3.15039 3.15902 3.16090 3.17023 3.18848 3.19091 3.20160 3.20482 3.20853 3.21578 3.22041 3.23815 3.24821 3.25792 3.26570 3.26997 3.27282 3.29793 3.30669 3.30894 3.31991 3.32549 3.32929 3.36094 3.36931 3.38016 3.38697 3.39150 3.40531 3.41678 3.43767 3.45061 3.46655 3.47640 3.48075 3.48451 3.49391 3.49593 3.52334 3.54244 3.54468 3.54780 3.55270 3.57921 3.58323 3.58921 3.60370 3.61860 3.62400 3.64547 3.64784 3.68154 3.68226 3.68710 3.72297 3.73109 3.73295 3.75015 3.76246 3.78706 3.80011 3.80177 3.81341 3.83941 3.87180 3.87596 3.88048 3.88493 3.89228 3.91253 3.93513 3.93760 3.94870 3.95809 3.97669 3.98590 3.98679 4.00597 4.01135 4.02777 4.02786 4.04478 4.05544 4.08736 4.10276 4.11541 4.17012 4.17329 4.17730 4.17920 4.21298 4.22491 4.23460 4.23484 4.27021 4.29017 4.29869 4.32045 4.34525 4.35359 4.36012 4.36308 4.38740 4.39948 4.40973 4.42158 4.43030 4.47303 4.47522 4.48690 4.49400 4.50120 4.53412 4.59082 4.59819 4.60017 4.60602 4.62365 4.64233 4.66711 4.68025 4.70193 4.71050 4.73850 4.76022 4.77542 4.77667 4.80093 4.81840 4.82162 4.85058 4.86649 4.90157 4.91365 4.94436 4.95525 4.98576 4.99465 5.00601 5.00903 5.01290 5.02643 5.07138 5.07263 5.10240 5.10580 5.11629 5.14984 5.15882 5.19892 5.20021 5.22277 5.23188 5.26439 5.26534 5.27420 5.28196 5.29048 5.30028 5.31929 5.34168 5.35090 5.37109 5.39613 5.42925 5.45095 5.45105 5.47515 5.48390 5.49727 5.51215 5.54616 5.57020 5.58587 5.58927 5.68891 5.70919 5.73199 5.74078 5.76290 5.78373 5.82021 5.83738 5.86136 5.88455 6.06997 6.07915 6.17701 6.22386 6.22476 6.27601 6.29068 6.80738 15.61156 23.02757 23.19607 23.23341 23.31565 23.37906 23.42402 23.48267 23.85764 32.53317 32.59094 32.99575 34.85538 34.92149 35.09430 43.09911 119.81852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C H H H H H N C C C H H H H B N N I -0.041264 -0.139143 0.070345 0.070345 -0.139143 0.139387 0.134415 0.146723 0.146723 0.134415 -0.005997 -0.017431 -0.017431 -0.083688 0.100781 0.100781 0.102328 0.078085 0.072741 -0.305990 -0.305990 -0.240992 -0.00000 -4.9555 -3.0685 0.0000 5.8286 -69.1779 -99.9856 -94.4204 -7.5745 0.0000 -0.0000 18.6834 -12.1243 -6.5591 -7.5745 0.0000 -0.0000 -27.0125 62.9680 0.0000 37.4096 5.1308 0.0000 -3.7403 22.0561 0.0000 0.0000 -2110.0588 -1105.4958 -578.6891 14.7293 0.0001 31.7729 0.0001 0.0001 -0.0000 -606.1077 -455.4471 -291.9725 -0.0000 0.0000 12.5954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-797.2467713 RMSD=3.066e-09 Dipole=1.4956475,-0.0000118,1.7382458 Quadrupole=15.0479719,-4.8765422,-10.1714297,-0.000036,1.9662563,0.0000234 PG=C01 [X(C8H9B1I1N3)] 0 3.4967276326 -0.0000079302 0.1968552488 0 2.8001664748 1.201525899 0.0851871079 0 1.433256232 1.1663390934 -0.1407368195 0 1.4332525989 -1.1663450583 -0.1407487575 0 2.8001627309 -1.2015384453 0.0851748131 0 4.5746299489 -0.0000105001 0.3712514654 0 3.3061198694 2.1632906705 0.1707132571 0 0.8022679974 2.0527569254 -0.2298908683 0 0.8022616195 -2.0527600264 -0.2299118659 0 3.306113116 -2.1633056726 0.1706911524 0 0.7807749628 -0.0000013931 -0.2537082823 0 -2.614717949 -1.2435784223 0.1962475448 0 -2.6147155595 1.2435818782 0.1962561312 0 -3.4620706976 0.000003095 0.0566059287 0 -3.1227155391 -2.1510174291 0.5683812112 0 -3.1227094673 2.1510171172 0.5684039537 0 -3.8965991206 0.0000074626 -0.9637888699 0 -4.3128422084 0.0000010846 0.7549932026 0 -0.7922117518 0.0000026641 -0.5837841122 0 -1.3820824566 -1.2799758608 -0.0916680426 0 -1.3820790268 1.2799777974 -0.0916553672 0 -0.8546918764 0.0000149006 -2.9055946014