Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 41 42 213 (5D, 7F) def2SVP 57 57 C1[X(C8H9BN3)] C1[X(C8H9BN3)] UwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 148.9167 0 2 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,20,21,11/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21nC3C3C3C3C3HHHHHNC3C3CHHHHBN2N2/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;/rC:-1.9372,-1.7978,0;-.542,-1.8,-.0014;.1575,-.5934,-.0014;-1.9331,.6184,-.0003;-2.6326,-.5887,.0007;-2.4884,-2.7492,.0004;.006,-2.7534,-.0011;1.2571,-.595,-.0018;-2.4817,1.5715,-.0002;-3.7322,-.5868,.0015;-.5383,.6163,-.0012;-.2909,3.541,-2.3987;1.8732,2.2863,-2.3998;1.2198,3.6531,-2.4187;-.7429,4.5656,-2.3478;2.987,2.4034,-2.3512;1.5428,4.2111,-3.3357;1.5617,4.2424,-1.5276;-.1133,1.3502,-1.2019;-.7663,2.7173,-1.2193;1.3978,1.4633,-1.2199; /usr/local/CompChem/Gaussian/g16/g16 Output=30_rad.log chk=30_rad.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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 1 1 1 1 11 14 14 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 0 0 0 0 0 1 1 1 1 1 2 0 0 0 1 1 1 1 3 2 2 -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 1 1 1 2 2 3 3 4 4 4 5 11 12 12 12 13 13 13 14 14 19 19 2 5 6 3 7 8 11 5 9 11 10 19 14 15 20 14 16 21 17 18 20 21 1.3952 1.3948 1.0996 1.3947 1.0997 1.0997 1.3954 1.3951 1.0998 1.3948 1.0996 1.47 1.515 1.1209 1.5151 1.5151 1.121 1.5151 1.121 1.1218 1.5152 1.5154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 20 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 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 21 19 19 119.9985 119.9972 120.0043 120.0086 119.9808 120.0105 120.0128 119.9942 119.993 119.984 120.0047 120.0113 120.0 120.008 119.992 119.994 106.772 106.7885 109.5749 111.3094 109.5772 109.5649 111.3744 109.5589 111.2962 109.5686 109.4108 109.5728 109.42 107.4917 109.59 109.586 111.2413 111.3625 111.2657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 4 4 15 15 15 20 20 20 14 15 16 16 16 21 21 21 14 16 11 21 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 20 20 14 14 14 14 14 14 21 21 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 20 21 13 17 18 13 17 18 19 19 12 17 18 12 17 18 19 19 12 12 13 13 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 179.9619 -0.0568 0.041 -179.9777 0.0341 -121.4513 -179.9846 58.53 179.975 0.0007 -0.0376 179.9881 0.0131 121.4904 -179.9995 -58.5222 -176.409 -54.0786 54.0752 176.4056 176.4437 -62.2133 55.3981 55.0823 176.4253 -65.9633 -55.1928 -176.5529 -176.5268 62.1326 -55.4866 -55.1527 -176.4932 65.8876 55.2381 176.6158 176.5953 55.2571 -176.5771 -55.2366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 225 A 213 A 363 225 614.0903104296 21 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 17 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00823 0.00889 0.01082 0.01377 0.01474 0.01847 0.01957 0.01959 0.01997 0.02073 0.02140 0.02156 0.02173 0.02695 0.03563 0.04264 0.06564 0.10131 0.11817 0.14939 0.15358 0.15988 0.16000 0.16000 0.16000 0.16003 0.21344 0.21725 0.22000 0.22389 0.23133 0.24144 0.25000 0.25000 0.28055 0.29988 0.30773 0.30830 0.30871 0.31295 0.31419 0.31469 0.31776 0.33696 0.33713 0.33721 0.33724 0.34948 0.39395 0.41959 0.44202 0.46047 0.46443 0.46462 0.47165 0.78079 -4.89481304e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66408 2.66408 2.05960 2.58715 2.06268 2.05739 2.63627 2.58715 2.05739 2.63626 2.06268 2.72953 2.84668 2.08906 2.40416 2.84668 2.08906 2.40411 2.09101 2.09096 2.75942 2.75942 2.04436 2.11941 2.11941 2.11173 2.10863 2.06282 2.15925 2.12427 1.99967 2.15925 2.12427 1.99967 2.11173 2.10863 2.06282 2.05000 2.11659 2.11659 2.01948 2.17814 2.08557 2.01947 2.17816 2.08555 1.97340 1.91703 1.91701 1.91702 1.91702 1.81587 2.06394 2.06394 2.15530 2.04068 2.04069 -0.00019 3.14128 3.14139 -0.00032 0.00019 -3.14128 -3.14139 0.00033 3.14158 -0.00008 0.00010 -3.14156 0.00034 -3.14132 -3.14131 0.00021 -3.14158 -0.00010 0.00008 3.14155 -0.00034 3.14132 3.14131 -0.00021 -3.14145 -0.00004 0.00006 3.14148 3.14111 -0.99401 0.99306 -0.00047 2.14760 -2.14852 0.00001 -3.14156 -3.14093 0.99419 -0.99288 0.00060 -2.14747 2.14865 -0.00026 3.14126 -3.14139 0.00039 3.14151 -0.00027 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00017 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00003 0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00013 0.00016 0.00015 0.00018 -0.00013 -0.00017 -0.00015 -0.00018 0.00001 0.00003 -0.00003 0.00000 -0.00020 -0.00024 -0.00017 -0.00022 -0.00001 0.00003 -0.00003 0.00000 0.00020 0.00024 0.00017 0.00022 -0.00009 0.00011 -0.00014 0.00007 0.00057 0.00054 0.00053 0.00040 0.00038 0.00037 0.00009 -0.00008 -0.00078 -0.00075 -0.00074 -0.00056 -0.00052 -0.00051 0.00019 0.00042 -0.00031 -0.00053 0.00017 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00005 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00003 -0.00003 -0.00003 0.00006 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00006 -0.00003 -0.00005 0.00004 0.00011 0.00000 0.00007 -0.00004 -0.00011 -0.00000 -0.00007 0.00001 0.00003 -0.00006 -0.00004 -0.00009 0.00001 -0.00008 0.00003 -0.00001 0.00006 -0.00003 0.00004 0.00009 -0.00001 0.00008 -0.00002 -0.00005 -0.00006 0.00006 0.00005 -0.00007 -0.00004 -0.00007 0.00008 0.00011 0.00009 -0.00008 0.00007 0.00007 0.00005 0.00007 -0.00008 -0.00011 -0.00008 0.00008 -0.00008 0.00006 0.00008 -0.00006 -0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00020 0.00001 0.00001 -0.00005 0.00000 0.00002 0.00005 -0.00001 0.00003 0.00004 0.00005 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00004 0.00004 -0.00000 -0.00003 0.00004 -0.00000 -0.00003 -0.00000 -0.00003 0.00004 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00005 -0.00002 0.00001 -0.00002 -0.00000 -0.00002 -0.00004 -0.00004 0.00008 -0.00005 -0.00006 0.00017 0.00027 0.00015 0.00025 -0.00017 -0.00027 -0.00015 -0.00025 0.00002 0.00007 -0.00008 -0.00004 -0.00029 -0.00023 -0.00025 -0.00019 -0.00002 0.00008 -0.00006 0.00004 0.00029 0.00023 0.00025 0.00019 -0.00014 0.00005 -0.00008 0.00011 0.00050 0.00050 0.00046 0.00049 0.00048 0.00045 0.00001 -0.00001 -0.00070 -0.00070 -0.00066 -0.00064 -0.00063 -0.00060 0.00027 0.00033 -0.00025 -0.00045 0.00011 0.00031 2.66407 2.66407 2.05961 2.58716 2.06268 2.05741 2.63627 2.58716 2.05741 2.63627 2.06268 2.72972 2.84668 2.08908 2.40411 2.84668 2.08908 2.40416 2.09099 2.09099 2.75946 2.75947 2.04438 2.11941 2.11941 2.11173 2.10860 2.06286 2.15929 2.12427 1.99963 2.15929 2.12427 1.99963 2.11173 2.10860 2.06286 2.05000 2.11659 2.11659 2.01946 2.17815 2.08557 2.01946 2.17814 2.08558 1.97344 1.91700 1.91702 1.91700 1.91701 1.81585 2.06390 2.06390 2.15538 2.04063 2.04062 -0.00003 3.14155 3.14153 -0.00007 0.00003 -3.14155 -3.14153 0.00007 -3.14158 -0.00001 0.00002 3.14159 0.00005 -3.14155 -3.14156 0.00002 3.14158 -0.00002 0.00001 -3.14159 -0.00005 3.14155 3.14156 -0.00002 3.14159 0.00001 -0.00002 3.14159 -3.14157 -0.99351 0.99352 0.00002 2.14809 -2.14807 0.00002 -3.14157 3.14155 0.99349 -0.99354 -0.00003 -2.14810 2.14806 0.00000 -3.14159 3.14155 -0.00006 -3.14156 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.001689 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.325554e-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 1 1 1 2 2 3 3 4 4 4 5 11 12 12 12 13 13 13 14 14 19 19 2 5 6 3 7 8 11 5 9 11 10 19 14 15 20 14 16 21 17 18 20 21 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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 20 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 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 21 19 19 117.1334 121.4333 121.4333 120.9934 120.8158 118.1908 123.7159 121.7116 114.5725 123.7158 121.7116 114.5725 120.9934 120.8158 118.1908 117.4565 121.2718 121.2718 115.7075 124.7983 119.4942 115.7074 124.7993 119.4933 113.0672 109.8376 109.8367 109.837 109.8369 104.0419 118.2552 118.2551 123.4896 116.9226 116.9228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 15 15 15 20 20 20 14 15 16 16 16 21 21 21 14 16 11 21 11 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 20 20 14 14 14 14 14 14 21 21 20 20 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 20 21 13 17 18 13 17 18 19 19 12 17 18 12 17 18 19 19 12 12 13 -0.011 179.9823 179.9882 -0.0186 0.011 -179.9822 -179.9881 0.0187 -180.0006 -0.0045 0.006 180.002 0.0197 -179.9844 -179.9839 0.012 180.0008 -0.0058 0.0044 -180.0022 -0.0197 179.9845 179.9837 -0.0122 180.008 -0.0022 0.0037 179.9936 -180.0276 -56.9524 56.8981 -0.0267 123.0485 -123.101 0.0009 -179.9982 180.0382 56.9626 -56.8876 0.0347 -123.0409 123.1088 -0.0152 -180.0188 180.0117 0.0224 -180.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0112617035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,20,21,11/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21nC3C3C3C3C3HHHHHNC3C3CHHHHBN2N2/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;/rC:-1.9372,-1.7978,0;-.542,-1.8,-.0014;.1575,-.5934,-.0014;-1.9331,.6184,-.0003;-2.6326,-.5887,.0007;-2.4884,-2.7492,.0004;.006,-2.7534,-.0011;1.2571,-.595,-.0018;-2.4817,1.5715,-.0002;-3.7322,-.5868,.0016;-.5383,.6163,-.0012;-.2909,3.541,-2.3987;1.8732,2.2863,-2.3998;1.2198,3.6531,-2.4187;-.7429,4.5656,-2.3478;2.987,2.4034,-2.3512;1.5428,4.2111,-3.3358;1.5617,4.2424,-1.5276;-.1133,1.3502,-1.2019;-.7663,2.7173,-1.2193;1.3978,1.4633,-1.2199; 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0.000000 1.409769 0.000000 2.418574 1.369061 0.000000 2.418574 2.758886 2.384743 0.000000 1.409768 2.405764 2.758887 1.369061 0.000000 1.089894 2.185841 3.409418 3.409418 2.185841 0.000000 2.180700 1.091522 2.116045 3.849932 3.409829 2.537330 0.000000 3.428670 2.171259 1.088726 3.342054 3.845305 4.343135 2.489670 0.000000 3.428669 3.845305 3.342054 1.088726 2.171258 4.343134 4.935463 4.186615 0.000000 2.180700 3.409829 3.849932 2.116045 1.091522 2.537329 4.337714 4.935463 2.489669 0.000000 2.828391 2.414201 1.395052 1.395051 2.414200 3.918285 3.386945 2.096350 2.096350 3.386945 0.000000 6.361303 6.025567 4.803002 4.132223 5.501006 7.432838 6.916792 4.859615 3.618518 6.077833 3.631885 0.000000 6.361275 5.500976 4.132193 4.802979 6.025542 7.432810 6.077802 3.618486 4.859599 6.916769 3.631859 2.513302 0.000000 7.066629 6.444677 5.103646 5.103652 6.444682 8.156524 7.175304 4.828496 4.828508 7.175312 4.238239 1.506397 1.506398 0.000000 7.151187 6.959280 5.798438 4.806312 6.149600 8.194830 7.897846 5.931854 4.088516 6.575592 4.545253 1.105485 3.508645 2.221726 0.000000 7.151143 6.149552 4.806265 5.798406 6.959243 8.194785 6.575540 4.088464 5.931831 7.897813 4.545216 3.508642 1.105483 2.221724 4.411918 0.000000 7.796042 7.167619 5.833147 5.833173 7.167641 8.879883 7.875125 5.519172 5.519223 7.875161 4.995560 2.150561 2.150555 1.106514 2.553648 2.553698 0.000000 7.796917 7.168416 5.833806 5.833797 7.168409 8.880856 7.875903 5.519700 5.519685 7.875891 4.996186 2.150530 2.150535 1.106489 2.553298 2.553240 1.744367 0.000000 4.272794 3.736507 2.474763 2.474763 3.736506 5.362688 4.590505 2.609053 2.609053 4.590504 1.444403 2.330906 2.330885 2.793836 3.356389 3.356362 3.582294 3.582780 0.000000 5.127994 4.907033 3.784465 2.861381 4.229683 6.189088 5.863261 4.059239 2.389036 4.818630 2.493090 1.272226 2.843218 2.464795 2.055608 3.946509 3.187816 3.188048 1.460223 0.000000 5.127992 4.229680 2.861379 3.784463 4.907030 6.189085 4.818627 2.389033 4.059238 5.863259 2.493088 2.843226 1.272198 2.464784 3.946518 2.055572 3.187756 3.188076 1.460222 2.572468 0.000000 C8H9BN3(2) 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 0 148.9167 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,20,21,11/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21nC3C3C3C3C3HHHHHNC3C3CHHHHBN2N2/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;/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; 2.7655999 0.5704987 0.4743001 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 21 MxSgA2= 21. 1 1.3429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C H H H H H N C C C H H H H B N N 13 13 13 13 13 1 1 1 1 1 14 13 13 13 1 1 1 1 11 14 14 0.02680 -0.02074 0.03750 0.03761 -0.02077 -0.00217 0.00092 -0.00245 -0.00246 0.00092 -0.05671 0.35057 0.35042 -0.03330 0.00037 0.00035 0.00593 0.03365 0.26499 -0.15729 -0.15729 30.12785 -23.31713 42.15463 42.27822 -23.35050 -9.68587 4.11236 -10.95701 -10.99409 4.12359 -18.32343 394.11051 393.94211 -37.43557 1.66547 1.58331 26.50515 150.40516 380.09712 -50.82047 -50.82065 10.75037 -8.32013 15.04182 15.08592 -8.33204 -3.45616 1.46739 -3.90973 -3.92297 1.47140 -6.53826 140.62843 140.56834 -13.35794 0.59428 0.56497 9.45770 53.66830 135.62811 -18.13401 -18.13407 10.04957 -7.77776 14.06127 14.10250 -7.78889 -3.23086 1.37174 -3.65487 -3.66723 1.37548 -6.11204 131.46112 131.40494 -12.48716 0.55554 0.52814 8.84117 50.16976 126.78675 -16.95188 -16.95195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.033676 0.015326 -0.023202 -0.023404 0.015357 0.009434 0.002360 -0.008955 -0.008964 0.002370 0.093443 -0.332149 -0.331939 0.004802 -0.025317 -0.025308 0.010587 -0.010814 -0.036681 0.262335 0.262679 -0.077778 0.031973 -0.075093 -0.075295 0.032036 -0.010417 -0.001086 0.007470 0.007481 -0.001094 0.102593 -0.340127 -0.340201 -0.037857 0.030123 0.030157 0.000530 0.002711 -0.096221 -0.041696 -0.041697 0.111454 -0.047299 0.098295 0.098698 -0.047394 0.000984 -0.001275 0.001485 0.001482 -0.001276 -0.196036 0.672276 0.672141 0.033055 -0.004806 -0.004849 -0.011117 0.008103 0.132902 -0.220640 -0.220982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.000032 -0.001502 0.006288 -0.006281 0.001503 0.000001 -0.001854 -0.007658 0.007675 0.001856 -0.000008 -0.010110 0.009906 -0.000014 0.035431 -0.035459 -0.000009 0.000002 0.000017 0.268656 -0.268484 0.080925 -0.038924 0.105801 0.105964 -0.038984 -0.003268 -0.000969 0.000255 0.000253 -0.000972 0.023264 -0.189096 -0.189859 -0.030363 -0.017285 -0.017270 -0.005307 -0.006034 -0.088990 0.447801 0.447641 0.000081 0.001751 0.015883 -0.015919 -0.001768 0.000004 0.001500 0.008230 -0.008241 -0.001504 0.000033 0.013487 -0.012659 0.000043 -0.014414 0.014351 -0.000000 -0.000002 -0.000044 -0.682898 0.683640 2.0E-4 1.0 -5.0E-4 0.9131 -4.0E-4 -0.4077 0.4077 4.0E-4 0.9131 -0.0778 -0.0698 0.1476 -10.437 -9.367 19.804 -3.724 -3.342 7.067 -3.481 -3.125 6.606 1 C 13 0.4318 -0.0095 0.9019 0.4867 0.8443 -0.2241 0.7594 -0.5357 -0.3692 -0.066 0.0306 0.0353 -8.85 4.112 4.738 -3.158 1.467 1.691 -2.952 1.372 1.58 2 C 13 0.8233 0.2718 -0.4983 -0.2703 0.9597 0.0768 0.4991 0.0715 0.8636 -0.0852 -0.0756 0.1608 -11.428 -10.144 21.572 -4.078 -3.62 7.697 -3.812 -3.384 7.196 3 C 13 0.8233 -0.2731 -0.4976 0.2715 0.9593 -0.0773 0.4985 -0.0714 0.864 -0.0854 -0.0758 0.1612 -11.455 -10.17 21.625 -4.087 -3.629 7.716 -3.821 -3.392 7.213 4 C 13 0.4317 0.0096 0.902 -0.488 0.8435 0.2245 0.7586 0.5371 -0.3688 -0.0661 0.0307 0.0354 -8.866 4.119 4.747 -3.164 1.47 1.694 -2.957 1.374 1.583 5 C 13 -1.0E-4 1.0 -4.0E-4 0.3233 4.0E-4 0.9463 0.9463 0.0 -0.3233 -0.0104 -1.0E-4 0.0106 -5.558 -0.071 5.629 -1.983 -0.025 2.009 -1.854 -0.024 1.878 6 H 1 0.1455 0.7433 -0.653 0.503 0.5128 0.6957 0.8519 -0.4297 -0.2993 -0.0028 -9.0E-4 0.0036 -1.476 -0.464 1.94 -0.527 -0.166 0.692 -0.492 -0.155 0.647 7 H 1 0.863 0.4315 -0.2629 0.4334 -0.3648 0.8241 -0.2597 0.8251 0.5018 -0.0129 -0.002 0.0149 -6.862 -1.08 7.942 -2.449 -0.385 2.834 -2.289 -0.36 2.649 8 H 1 0.8629 -0.4316 -0.2628 0.4334 0.3645 0.8242 0.26 0.8251 -0.5016 -0.0129 -0.002 0.0149 -6.872 -1.082 7.955 -2.452 -0.386 2.838 -2.292 -0.361 2.653 9 H 1 -0.1452 0.744 0.6522 0.5024 -0.5125 0.6964 0.8524 0.4288 -0.2993 -0.0028 -9.0E-4 0.0036 -1.481 -0.464 1.945 -0.528 -0.166 0.694 -0.494 -0.155 0.649 10 H 1 -0.0796 -1.0E-4 0.9968 0.9968 8.0E-4 0.0796 -8.0E-4 1.0 0.0 -0.1979 0.0953 0.1026 -7.632 3.676 3.957 -2.723 1.312 1.412 -2.546 1.226 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0.123940100 -0.003460609 -0.019892588 0.123850724 -0.007750889 -0.013320837 -0.050183717 -0.005907421 -0.013265026 -0.010791149 -0.008608918 -0.011688745 -0.010788080 -0.001110522 -0.001976605 0.009549742 -0.002640011 -0.004574938 -0.006532651 0.083854400 0.144583467 0.027456679 0.011662382 0.001154728 -0.116066053 -0.005214796 0.010907878 -0.116163405 0.144583467 0.040293294 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1.0459 0.8051 0.7991 0.7913 0.7935 0.7918 0.7911 0.7924 0.7920 0.7920 0.7920 0.7921 0.7921 0.7921 0.7921 open 1 1 1 -498.863647470548 -498.863661716753 -0.000014246204 -498.863662915945 -0.000001199192 -498.863662990958 -0.000000075013 -498.863663015165 -0.000000024207 -498.863663021736 -0.000000006571 -498.863663023296 -0.000000001560 -498.863663023675 -0.000000000379 -498.863663023816 -0.000000000140 -498.863663023894 -0.000000000078 -498.863663023932 -0.000000000038 -498.863663023939 -0.000000000007 -498.863663024 12 0.7921 4.935618983021e+02 -2.389959763516e+03 7.811048243264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572757088 LenY= 1572706022 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. 0.7921 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C H H H H H N C C C H H H H B N N 13 13 13 13 13 1 1 1 1 1 14 13 13 13 1 1 1 1 11 14 14 0.08216 -0.04829 0.05652 0.05652 -0.04829 -0.00677 0.00191 -0.00489 -0.00489 0.00191 -0.02979 0.02023 0.02023 -0.00957 -0.00164 -0.00164 0.00602 0.00601 0.02855 -0.02466 -0.02466 92.36250 -54.28992 63.53656 63.53655 -54.28985 -30.24402 8.53195 -21.85750 -21.85749 8.53193 -9.62418 22.74648 22.74268 -10.76116 -7.31503 -7.31406 26.91023 26.88028 40.95536 -7.96785 -7.96699 32.95724 -19.37199 22.67142 22.67142 -19.37197 -10.79182 3.04441 -7.79930 -7.79930 3.04440 -3.43415 8.11651 8.11515 -3.83985 -2.61019 -2.60984 9.60224 9.59155 14.61389 -2.84313 -2.84282 30.80881 -18.10917 21.19352 21.19351 -18.10915 -10.08832 2.84595 -7.29088 -7.29087 2.84594 -3.21028 7.58741 7.58614 -3.58954 -2.44003 -2.43971 8.97629 8.96630 13.66124 -2.65779 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3.04922 3.06014 3.17378 3.18483 3.24178 3.24982 3.34308 3.51689 3.52387 3.73818 -14.48639 -14.41780 -14.41772 -10.35610 -10.35604 -10.32441 -10.32440 -10.32223 -10.30352 -10.30349 -10.29252 -6.86723 -1.05185 -1.01913 -0.96887 -0.89260 -0.84962 -0.84944 -0.72626 -0.72491 -0.69306 -0.67864 -0.62950 -0.57486 -0.57044 -0.55666 -0.54732 -0.54125 -0.53572 -0.51307 -0.49756 -0.49036 -0.48734 -0.44026 -0.43548 -0.42071 -0.40663 -0.36414 -0.36255 -0.33480 -0.30241 -0.00030 0.05015 0.05555 0.07874 0.13593 0.15555 0.18050 0.18477 0.18883 0.19542 0.20375 0.20868 0.21662 0.22732 0.24246 0.24809 0.28126 0.29563 0.31862 0.33364 0.35919 0.36480 0.37370 0.39077 0.42335 0.44919 0.45492 0.47108 0.48782 0.49641 0.50093 0.50981 0.53422 0.55422 0.56232 0.56412 0.58463 0.59325 0.59752 0.60585 0.60648 0.61728 0.62141 0.64272 0.67043 0.68830 0.69765 0.70367 0.70539 0.72921 0.73653 0.73865 0.74764 0.75197 0.76228 0.76534 0.76774 0.79287 0.79888 0.81095 0.81363 0.83578 0.84103 0.86558 0.90585 0.94227 0.94534 0.96189 0.98470 1.03105 1.05113 1.07502 1.08610 1.08775 1.10155 1.15072 1.15377 1.15422 1.17149 1.24361 1.24943 1.25583 1.27787 1.29647 1.30466 1.33098 1.35629 1.36941 1.41412 1.42760 1.45039 1.45064 1.48369 1.49203 1.50608 1.60030 1.65751 1.68297 1.70155 1.72302 1.73512 1.75132 1.75899 1.80558 1.82695 1.83767 1.84182 1.84389 1.85342 1.85820 1.86580 1.89449 1.91287 1.91520 1.94915 1.95424 1.98334 2.00608 2.02762 2.02968 2.04288 2.05255 2.07134 2.07392 2.09670 2.10219 2.11100 2.18901 2.21980 2.22775 2.24910 2.29984 2.35671 2.38006 2.42938 2.43158 2.43188 2.44186 2.45822 2.49126 2.49334 2.50132 2.56291 2.56818 2.56863 2.58326 2.69507 2.71593 2.72520 2.77831 2.79191 2.81366 2.81386 2.82315 2.82779 2.83126 2.89953 2.95381 2.96161 2.97956 3.01815 3.02632 3.05363 3.06177 3.17524 3.18772 3.24190 3.25099 3.34443 3.51868 3.52478 3.74053 2-A. -8.61853008e-01 7.93143878e-06 -3.85400020e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1906 0.0000 -0.0010 2.1906 -51.1792 -69.2790 -71.8370 0.0001 0.0017 0.0003 12.9192 -5.1806 -7.7386 0.0001 0.0017 0.0003 -41.8749 0.0001 -0.0017 7.3514 -0.0006 -0.0122 -11.7229 0.0001 0.0012 -0.0014 -2180.6856 -555.4442 -80.8297 0.0027 -0.0233 0.0005 0.0016 0.0136 0.0001 -459.4859 -446.3968 -117.3273 0.0024 0.0035 -0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -498.863663 0.792095 0. 0.751314 6.524E-9 1.352E-5 -1.0068911,4.6307226,-3.6238315,4.9122676,-2.6609207,-4.5925814 C01[X(C8H9B1N3)] 0.4008256 0.6920599 -0.3212206 0.000001104 0.000001474 -0.000003205 -0.000001564 0.000004943 0.000004112 -0.000003557 -0.000017615 0.000000440 -0.000013758 -0.000011545 0.000002031 0.000005023 0.000001424 0.000004157 0.000000790 0.000001325 0.000006425 -0.000004960 -0.000005789 -0.000003374 0.000003401 0.000007210 -0.000004006 0.000004548 0.000006528 -0.000004291 -0.000002559 -0.000007223 -0.000003527 -0.000020976 -0.000036136 0.000021964 -0.000007988 -0.000024285 0.000005940 0.000002171 0.000008188 -0.000005163 -0.000008084 -0.000012837 0.000009696 -0.000001708 0.000002767 -0.000001948 0.000004697 0.000000499 -0.000009202 -0.000000693 -0.000000611 0.000001887 0.000005112 0.000008458 0.000001650 0.000030177 0.000055094 -0.000022502 -0.000011701 0.000035688 -0.000011864 0.000020524 -0.000017557 0.000010780 148.9167 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,20,21,11/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21nC3C3C3C3C3HHHHHNC3C3CHHHHBN2N2/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;/rC:-1.9816,-1.8752,.3769;-.5989,-1.8877,.1027;.0289,-.7829,-.4067;-2.0344,.4128,-.4052;-2.6804,-.6815,.1042;-2.4887,-2.7507,.7823;.0005,-2.7802,.2914;1.0928,-.7436,-.6346;-2.5296,1.3556,-.632;-3.7525,-.6053,.2941;-.6659,.3966,-.6756;-.1682,3.7633,-1.9436;2.0063,2.5032,-1.945;1.3054,3.8003,-2.254;-.726,4.6943,-2.1538;3.0913,2.4823,-2.1562;1.4586,4.0659,-3.3172;1.7855,4.6281,-1.6986;.0059,1.5566,-1.2134;-.7854,2.7568,-1.4698;1.4404,1.4669,-1.4714; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 57 C1[X(C8H9BN3)] UwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,20,21,11/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21nC3C3C3C3C3HHHHHNC3C3CHHHHBN2N2/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;/rC:-1.9816,-1.8752,.3769;-.5989,-1.8877,.1027;.0289,-.7829,-.4067;-2.0344,.4128,-.4052;-2.6804,-.6815,.1042;-2.4887,-2.7507,.7823;.0005,-2.7802,.2914;1.0928,-.7436,-.6346;-2.5296,1.3556,-.632;-3.7525,-.6053,.2941;-.6659,.3966,-.6756;-.1682,3.7633,-1.9436;2.0063,2.5032,-1.945;1.3054,3.8003,-2.254;-.726,4.6943,-2.1538;3.0913,2.4823,-2.1562;1.4586,4.0659,-3.3172;1.7855,4.6281,-1.6986;.0059,1.5566,-1.2134;-.7854,2.7568,-1.4698;1.4404,1.4669,-1.4714; 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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 1 1 1 1 11 14 14 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 0 0 0 0 0 1 1 1 1 1 2 0 0 0 1 1 1 1 3 2 2 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_rad.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 1 1 1 2 2 3 3 4 4 4 5 11 12 12 12 13 13 13 14 14 19 19 2 5 6 3 7 8 11 5 9 11 10 19 14 15 20 14 16 21 17 18 20 21 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 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 20 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 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 21 19 19 117.1334 121.4333 121.4333 120.9934 120.8158 118.1908 123.7159 121.7116 114.5725 123.7158 121.7116 114.5725 120.9934 120.8158 118.1908 117.4565 121.2718 121.2718 115.7075 124.7983 119.4942 115.7074 124.7993 119.4933 113.0672 109.8376 109.8367 109.837 109.8369 104.0419 118.2552 118.2551 123.4896 116.9226 116.9228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 4 4 15 15 15 20 20 20 14 15 16 16 16 21 21 21 14 16 11 21 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 20 20 14 14 14 14 14 14 21 21 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 20 21 13 17 18 13 17 18 19 19 12 17 18 12 17 18 19 19 12 12 13 13 -0.011 179.9823 179.9882 -0.0186 0.011 -179.9822 -179.9881 0.0187 179.9994 -0.0045 0.006 -179.998 0.0197 -179.9844 -179.9839 0.012 -179.9992 -0.0058 0.0044 179.9978 -0.0197 179.9845 179.9837 -0.0122 -179.992 -0.0022 0.0037 179.9936 179.9724 -56.9524 56.8981 -0.0267 123.0485 -123.101 0.0009 -179.9982 -179.9618 56.9626 -56.8876 0.0347 -123.0409 123.1088 -0.0152 179.9812 -179.9883 0.0224 179.9955 -0.0152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00861 0.01013 0.01232 0.01414 0.01540 0.01794 0.01930 0.02035 0.02304 0.02542 0.02571 0.02737 0.02738 0.02802 0.03649 0.04075 0.04699 0.07464 0.09449 0.10011 0.10499 0.10869 0.11895 0.11989 0.13010 0.14207 0.16837 0.17111 0.18866 0.19097 0.19131 0.21508 0.22096 0.22639 0.24927 0.26991 0.30080 0.30298 0.32763 0.33043 0.33286 0.33517 0.33798 0.35945 0.36585 0.36776 0.37057 0.37322 0.37982 0.39749 0.40950 0.43727 0.46692 0.55327 0.65470 0.76708 Angle between quadratic step and forces= 77.44 degrees. 1 2 0.00036383 0.00000009 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66408 2.66408 2.05960 2.58715 2.06268 2.05739 2.63627 2.58715 2.05739 2.63626 2.06268 2.72953 2.84668 2.08906 2.40416 2.84668 2.08906 2.40411 2.09101 2.09096 2.75942 2.75942 2.04436 2.11941 2.11941 2.11173 2.10863 2.06282 2.15925 2.12427 1.99967 2.15925 2.12427 1.99967 2.11173 2.10863 2.06282 2.05000 2.11659 2.11659 2.01948 2.17814 2.08557 2.01947 2.17816 2.08555 1.97340 1.91703 1.91701 1.91702 1.91702 1.81587 2.06394 2.06394 2.15530 2.04068 2.04069 -0.00019 3.14128 3.14139 -0.00032 0.00019 -3.14128 -3.14139 0.00033 3.14158 -0.00008 0.00010 -3.14156 0.00034 -3.14132 -3.14131 0.00021 -3.14158 -0.00010 0.00008 3.14155 -0.00034 3.14132 3.14131 -0.00021 -3.14145 -0.00004 0.00006 3.14148 3.14111 -0.99401 0.99306 -0.00047 2.14760 -2.14852 0.00001 -3.14156 -3.14093 0.99419 -0.99288 0.00060 -2.14747 2.14865 -0.00026 3.14126 -3.14139 0.00039 3.14151 -0.00027 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00019 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00005 0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00005 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 -0.00001 -0.00005 0.00005 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00006 -0.00001 -0.00000 -0.00000 -0.00001 -0.00004 -0.00005 -0.00004 0.00009 -0.00007 -0.00007 0.00019 0.00031 0.00021 0.00032 -0.00019 -0.00031 -0.00021 -0.00033 0.00001 0.00008 -0.00010 -0.00004 -0.00034 -0.00027 -0.00028 -0.00021 -0.00001 0.00010 -0.00008 0.00004 0.00034 0.00027 0.00028 0.00021 -0.00014 0.00004 -0.00006 0.00011 0.00050 0.00052 0.00046 0.00048 0.00051 0.00045 -0.00002 -0.00003 -0.00068 -0.00070 -0.00064 -0.00062 -0.00064 -0.00058 0.00027 0.00033 -0.00022 -0.00040 0.00009 0.00028 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00019 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00005 0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00005 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 -0.00001 -0.00005 0.00005 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00006 -0.00001 -0.00000 -0.00000 -0.00001 -0.00004 -0.00005 -0.00004 0.00009 -0.00007 -0.00007 0.00019 0.00031 0.00021 0.00032 -0.00019 -0.00031 -0.00021 -0.00033 0.00001 0.00008 -0.00010 -0.00004 -0.00034 -0.00027 -0.00028 -0.00021 -0.00001 0.00010 -0.00008 0.00004 0.00034 0.00027 0.00028 0.00021 -0.00014 0.00004 -0.00006 0.00011 0.00050 0.00052 0.00046 0.00048 0.00051 0.00045 -0.00002 -0.00003 -0.00068 -0.00070 -0.00064 -0.00062 -0.00064 -0.00058 0.00027 0.00033 -0.00022 -0.00040 0.00009 0.00028 2.66406 2.66406 2.05961 2.58715 2.06268 2.05741 2.63628 2.58715 2.05741 2.63628 2.06268 2.72972 2.84667 2.08908 2.40413 2.84667 2.08908 2.40413 2.09100 2.09100 2.75947 2.75947 2.04438 2.11940 2.11940 2.11173 2.10859 2.06287 2.15932 2.12426 1.99960 2.15932 2.12426 1.99960 2.11173 2.10859 2.06287 2.05001 2.11659 2.11659 2.01946 2.17815 2.08558 2.01946 2.17815 2.08558 1.97345 1.91701 1.91701 1.91701 1.91701 1.81583 2.06390 2.06390 2.15539 2.04061 2.04061 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 -3.14159 -0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00000 -3.14159 -3.14158 -0.99349 0.99352 0.00002 2.14811 -2.14807 -0.00000 3.14159 3.14158 0.99349 -0.99352 -0.00002 -2.14811 2.14807 0.00000 -3.14159 3.14158 -0.00001 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.001675 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.363997e-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 1 1 1 2 2 3 3 4 4 4 5 11 12 12 12 13 13 13 14 14 19 19 2 5 6 3 7 8 11 5 9 11 10 19 14 15 20 14 16 21 17 18 20 21 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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 20 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 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 21 19 19 117.1334 121.4333 121.4333 120.9934 120.8158 118.1908 123.7159 121.7116 114.5725 123.7158 121.7116 114.5725 120.9934 120.8158 118.1908 117.4565 121.2718 121.2718 115.7075 124.7983 119.4942 115.7074 124.7993 119.4933 113.0672 109.8376 109.8367 109.837 109.8369 104.0419 118.2552 118.2551 123.4896 116.9226 116.9228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 15 15 15 20 20 20 14 15 16 16 16 21 21 21 14 16 11 21 11 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 20 20 14 14 14 14 14 14 21 21 20 20 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 20 21 13 17 18 13 17 18 19 19 12 17 18 12 17 18 19 19 12 12 13 -0.011 -180.0177 179.9882 -0.0186 0.011 180.0178 -179.9881 0.0187 -180.0006 -0.0045 0.006 180.002 0.0197 -179.9844 180.0161 0.012 180.0008 -0.0058 0.0044 -180.0022 -0.0197 179.9845 -180.0163 -0.0122 180.008 -0.0022 0.0037 -180.0064 -180.0276 -56.9524 56.8981 -0.0267 123.0485 -123.101 0.0009 180.0018 180.0382 56.9626 -56.8876 0.0347 -123.0409 123.1088 -0.0152 -180.0188 180.0117 0.0224 -180.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 225 A 213 A 213 363 225 42 41 616.4402276172 21 21 21 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 -0.0108497541 0.000000 1.409769 0.000000 2.418574 1.369061 0.000000 2.418574 2.758886 2.384743 0.000000 1.409768 2.405764 2.758887 1.369061 0.000000 1.089894 2.185841 3.409418 3.409418 2.185841 0.000000 2.180700 1.091522 2.116045 3.849932 3.409829 2.537330 0.000000 3.428670 2.171259 1.088726 3.342054 3.845305 4.343135 2.489670 0.000000 3.428669 3.845305 3.342054 1.088726 2.171258 4.343134 4.935463 4.186615 0.000000 2.180700 3.409829 3.849932 2.116045 1.091522 2.537329 4.337714 4.935463 2.489669 0.000000 2.828391 2.414201 1.395052 1.395051 2.414200 3.918285 3.386945 2.096350 2.096350 3.386945 0.000000 6.361303 6.025567 4.803002 4.132223 5.501006 7.432838 6.916792 4.859615 3.618518 6.077833 3.631885 0.000000 6.361275 5.500976 4.132193 4.802979 6.025542 7.432810 6.077802 3.618486 4.859599 6.916769 3.631859 2.513302 0.000000 7.066629 6.444677 5.103646 5.103652 6.444682 8.156524 7.175304 4.828496 4.828508 7.175312 4.238239 1.506397 1.506398 0.000000 7.151187 6.959280 5.798438 4.806312 6.149600 8.194830 7.897846 5.931854 4.088516 6.575592 4.545253 1.105485 3.508645 2.221726 0.000000 7.151143 6.149552 4.806265 5.798406 6.959243 8.194785 6.575540 4.088464 5.931831 7.897813 4.545216 3.508642 1.105483 2.221724 4.411918 0.000000 7.796042 7.167619 5.833147 5.833173 7.167641 8.879883 7.875125 5.519172 5.519223 7.875161 4.995560 2.150561 2.150555 1.106514 2.553648 2.553698 0.000000 7.796917 7.168416 5.833806 5.833797 7.168409 8.880856 7.875903 5.519700 5.519685 7.875891 4.996186 2.150530 2.150535 1.106489 2.553298 2.553240 1.744367 0.000000 4.272794 3.736507 2.474763 2.474763 3.736506 5.362688 4.590505 2.609053 2.609053 4.590504 1.444403 2.330906 2.330885 2.793836 3.356389 3.356362 3.582294 3.582780 0.000000 5.127994 4.907033 3.784465 2.861381 4.229683 6.189088 5.863261 4.059239 2.389036 4.818630 2.493090 1.272226 2.843218 2.464795 2.055608 3.946509 3.187816 3.188048 1.460223 0.000000 5.127992 4.229680 2.861379 3.784463 4.907030 6.189085 4.818627 2.389033 4.059238 5.863259 2.493088 2.843226 1.272198 2.464784 3.946518 2.055572 3.187756 3.188076 1.460222 2.572468 0.000000 C8H9BN3(2) 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 0 148.9167 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,20,21,11/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21nC3C3C3C3C3HHHHHNC3C3CHHHHBN2N2/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;/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; 2.7655999 0.5704987 0.4743001 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -498.863663023945 -498.863663024 1 0.7921 4.935618980893e+02 -2.389959763591e+03 7.811048246143e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572757088 LenY= 1572706022 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. 0.7921 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6301 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1056456338. 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= 22791 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. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.16D-14 1.52D-09 XBig12= 3.42D+02 1.42D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.16D-14 1.52D-09 XBig12= 3.16D+01 1.29D+00. 63 vectors produced by pass 2 Test12= 2.16D-14 1.52D-09 XBig12= 1.22D+00 2.84D-01. 63 vectors produced by pass 3 Test12= 2.16D-14 1.52D-09 XBig12= 2.02D-02 1.96D-02. 63 vectors produced by pass 4 Test12= 2.16D-14 1.52D-09 XBig12= 1.73D-04 1.73D-03. 63 vectors produced by pass 5 Test12= 2.16D-14 1.52D-09 XBig12= 1.62D-06 1.24D-04. 63 vectors produced by pass 6 Test12= 2.16D-14 1.52D-09 XBig12= 1.76D-08 1.54D-05. 46 vectors produced by pass 7 Test12= 2.16D-14 1.52D-09 XBig12= 1.38D-10 1.35D-06. 14 vectors produced by pass 8 Test12= 2.16D-14 1.52D-09 XBig12= 8.06D-13 1.15D-07. 3 vectors produced by pass 9 Test12= 2.16D-14 1.52D-09 XBig12= 5.08D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.91D-15 Solved reduced A of dimension 504 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.82 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -498.863663 0.792095 0. 0.751314 1.922E-9 1.351E-5 0.1657302 0.1754225 -498.6882405 -498.6872963 -498.7345593 -1.006892,4.6307252,-3.6238332,4.9122701,-2.6609215,-4.5925832 C01 [X(C8H9B1N3)] 0.4008254 0.6920592 -0.3212197 -0.368684 -0.2946059 0.1402425 -0.2945947 -0.7067373 0.2421204 0.1400864 0.2418603 -0.2923542 0.4990583 0.6033077 -0.3314063 0.185812 0.4620659 -0.2348566 -0.186508 -0.3189451 0.0411766 0.1893283 0.236546 -0.1347773 -0.622673 -0.9401614 0.4265391 0.1631317 0.2532092 -0.1931881 -0.493716 -1.0144623 0.4367818 -0.1552296 -0.2566977 0.0952657 0.1387953 0.2684853 -0.1935763 0.1305463 -0.0255542 -0.0391 0.3919255 0.8307804 -0.4042354 -0.1838437 -0.3198919 0.0409675 0.0385975 -0.0467754 0.0368092 -0.0467751 -0.015118 0.0634629 0.0367563 0.0633712 0.1115083 0.0432935 0.1026211 -0.0197318 0.0634657 -0.0219349 0.0370917 -0.0061307 0.0292924 0.1130304 0.0560635 0.023945 0.0067202 -0.0233267 0.0621958 0.0284262 0.0231764 0.0190278 0.1193601 0.0604414 -0.020819 0.0213709 0.0264552 0.0578126 0.0198976 0.0050628 0.0295525 0.1193643 -0.0773823 -0.0057503 0.0421928 0.0334053 0.0988101 0.0012782 0.0286888 0.0092422 0.1129612 -0.093081 0.5757397 -0.209522 0.5757169 0.5673953 -0.3621041 -0.2096742 -0.3624193 0.026492 0.621173 0.1568644 -0.1845145 -0.1133691 0.3484619 -0.1059216 -0.0909684 -0.1608374 0.0512967 0.3971494 -0.2418143 -0.0006222 0.0284055 0.572841 -0.2124886 -0.0945624 -0.158327 0.051121 -0.3897488 -0.0680332 0.1475512 -0.0680343 -0.4681135 0.2541537 0.1478209 0.2546328 0.1064823 -0.0276973 0.1045527 -0.0197527 0.0689344 -0.1627236 0.0612911 -0.007421 0.0539823 0.0369312 -0.2041039 -0.0322398 0.0632056 0.0033925 0.0137553 0.013307 0.0507652 0.020465 0.0368248 0.0552956 -0.0154705 0.0232535 -0.0155119 0.0374161 0.0402666 0.0782891 0.1352559 -0.0722295 0.017587 -0.080406 0.0000506 -0.0803362 -0.0744494 0.0000615 -0.0548803 -0.0947304 0.077207 0.7247204 -0.175868 -0.0158396 -0.1759337 0.52303 -0.0266848 -0.0157433 -0.0265779 0.3558374 -0.6423202 -0.0541637 0.085857 0.2117983 -0.4112375 -0.0075265 -0.0062367 0.0462675 -0.3246764 -0.5365205 0.2723862 -0.048769 0.0064731 -0.517391 0.0706559 0.0433959 0.0170846 -0.3245364 148.3043278|70.2592424|228.955214|-43.0214784|-74.2210454|90.1895483 0.000001115 0.000001493 -0.000003216 -0.000001594 0.000004923 0.000004125 -0.000003571 -0.000017612 0.000000442 -0.000013745 -0.000011560 0.000002033 0.000005017 0.000001384 0.000004171 0.000000797 0.000001338 0.000006418 -0.000004966 -0.000005777 -0.000003377 0.000003413 0.000007213 -0.000004009 0.000004538 0.000006547 -0.000004295 -0.000002547 -0.000007222 -0.000003531 -0.000020967 -0.000036125 0.000021959 -0.000007958 -0.000024245 0.000005919 0.000002169 0.000008185 -0.000005158 -0.000008086 -0.000012832 0.000009707 -0.000001710 0.000002767 -0.000001942 0.000004703 0.000000500 -0.000009203 -0.000000693 -0.000000612 0.000001884 0.000005105 0.000008451 0.000001642 0.000030198 0.000055061 -0.000022486 -0.000011743 0.000035683 -0.000011859 0.000020525 -0.000017560 0.000010774 148.9167 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,20,21,11/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21nC3C3C3C3C3HHHHHNC3C3CHHHHBN2N2/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;/rC:-1.9816,-1.8752,.3769;-.5989,-1.8877,.1027;.0289,-.7829,-.4067;-2.0344,.4128,-.4052;-2.6804,-.6815,.1042;-2.4887,-2.7507,.7823;.0005,-2.7802,.2914;1.0928,-.7436,-.6346;-2.5296,1.3556,-.632;-3.7525,-.6053,.2941;-.6659,.3966,-.6756;-.1682,3.7633,-1.9436;2.0063,2.5032,-1.945;1.3054,3.8003,-2.254;-.726,4.6943,-2.1538;3.0913,2.4823,-2.1562;1.4586,4.0659,-3.3172;1.7855,4.6281,-1.6986;.0059,1.5566,-1.2134;-.7854,2.7568,-1.4698;1.4404,1.4669,-1.4714; Gaussian 16 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C8H9BN3)] UwB97XD 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 0 148.9167 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,20,21,11/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21nC3C3C3C3C3HHHHHNC3C3CHHHHBN2N2/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;/rC:-1.9816,-1.8752,.3769;-.5989,-1.8877,.1027;.0289,-.7829,-.4067;-2.0344,.4128,-.4052;-2.6804,-.6815,.1042;-2.4887,-2.7507,.7823;.0005,-2.7802,.2914;1.0928,-.7436,-.6346;-2.5296,1.3556,-.632;-3.7525,-.6053,.2941;-.6659,.3966,-.6756;-.1682,3.7633,-1.9436;2.0063,2.5032,-1.945;1.3054,3.8003,-2.254;-.726,4.6943,-2.1538;3.0913,2.4823,-2.1562;1.4586,4.0659,-3.3172;1.7855,4.6281,-1.6986;.0059,1.5566,-1.2134;-.7854,2.7568,-1.4698;1.4404,1.4669,-1.4714; chk=30_rad.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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 1 1 1 1 11 14 14 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 0 0 0 0 0 1 1 1 1 1 2 0 0 0 1 1 1 1 3 2 2 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 498 A 498 765 567 42 41 616.4402276172 21 21 21 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 -0.0108497541 0.000000 1.409769 0.000000 2.418574 1.369061 0.000000 2.418574 2.758886 2.384743 0.000000 1.409768 2.405764 2.758887 1.369061 0.000000 1.089894 2.185841 3.409418 3.409418 2.185841 0.000000 2.180700 1.091522 2.116045 3.849932 3.409829 2.537330 0.000000 3.428670 2.171259 1.088726 3.342054 3.845305 4.343135 2.489670 0.000000 3.428669 3.845305 3.342054 1.088726 2.171258 4.343134 4.935463 4.186615 0.000000 2.180700 3.409829 3.849932 2.116045 1.091522 2.537329 4.337714 4.935463 2.489669 0.000000 2.828391 2.414201 1.395052 1.395051 2.414200 3.918285 3.386945 2.096350 2.096350 3.386945 0.000000 6.361303 6.025567 4.803002 4.132223 5.501006 7.432838 6.916792 4.859615 3.618518 6.077833 3.631885 0.000000 6.361275 5.500976 4.132193 4.802979 6.025542 7.432810 6.077802 3.618486 4.859599 6.916769 3.631859 2.513302 0.000000 7.066629 6.444677 5.103646 5.103652 6.444682 8.156524 7.175304 4.828496 4.828508 7.175312 4.238239 1.506397 1.506398 0.000000 7.151187 6.959280 5.798438 4.806312 6.149600 8.194830 7.897846 5.931854 4.088516 6.575592 4.545253 1.105485 3.508645 2.221726 0.000000 7.151143 6.149552 4.806265 5.798406 6.959243 8.194785 6.575540 4.088464 5.931831 7.897813 4.545216 3.508642 1.105483 2.221724 4.411918 0.000000 7.796042 7.167619 5.833147 5.833173 7.167641 8.879883 7.875125 5.519172 5.519223 7.875161 4.995560 2.150561 2.150555 1.106514 2.553648 2.553698 0.000000 7.796917 7.168416 5.833806 5.833797 7.168409 8.880856 7.875903 5.519700 5.519685 7.875891 4.996186 2.150530 2.150535 1.106489 2.553298 2.553240 1.744367 0.000000 4.272794 3.736507 2.474763 2.474763 3.736506 5.362688 4.590505 2.609053 2.609053 4.590504 1.444403 2.330906 2.330885 2.793836 3.356389 3.356362 3.582294 3.582780 0.000000 5.127994 4.907033 3.784465 2.861381 4.229683 6.189088 5.863261 4.059239 2.389036 4.818630 2.493090 1.272226 2.843218 2.464795 2.055608 3.946509 3.187816 3.188048 1.460223 0.000000 5.127992 4.229680 2.861379 3.784463 4.907030 6.189085 4.818627 2.389033 4.059238 5.863259 2.493088 2.843226 1.272198 2.464784 3.946518 2.055572 3.187756 3.188076 1.460222 2.572468 0.000000 C8H9BN3(2) 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 0 148.9167 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,20,21,11/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21nC3C3C3C3C3HHHHHNC3C3CHHHHBN2N2/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;/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; 2.7655999 0.5704987 0.4743001 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 562 562 562 562 562 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -499.146877030483 -499.208264545892 -0.061387515409 -499.397838839573 -0.189574293681 -499.398274040501 -0.000435200928 -499.398298857852 -0.000024817351 -499.398305444952 -0.000006587101 -499.398306845557 -0.000001400605 -499.398307431245 -0.000000585688 -499.398307897735 -0.000000466490 -499.398308182860 -0.000000285125 -499.398308255914 -0.000000073054 -499.398308263278 -0.000000007364 -499.398308265583 -0.000000002304 -499.398308266572 -0.000000000990 -499.398308266719 -0.000000000147 -499.398308266738 -0.000000000019 -499.398308267 16 0.7899 4.967171053226e+02 -2.394177255263e+03 7.816324638106e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572208832 LenY= 1571886776 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. 0.7899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C H H H H H N C C C H H H H B N N 13 13 13 13 13 1 1 1 1 1 14 13 13 13 1 1 1 1 11 14 14 0.02972 -0.02645 0.01867 0.01867 -0.02645 -0.00678 0.00181 -0.00485 -0.00485 0.00181 -0.02245 0.00674 0.00674 -0.00634 -0.00152 -0.00152 0.00602 0.00601 0.00791 -0.01187 -0.01187 33.40983 -29.73215 20.98306 20.98305 -29.73212 -30.29189 8.10610 -21.67037 -21.67036 8.10608 -7.25473 7.57765 7.57626 -7.13090 -6.80703 -6.80615 26.91286 26.88297 11.34159 -3.83566 -3.83536 11.92146 -10.60917 7.48728 7.48728 -10.60916 -10.80890 2.89246 -7.73253 -7.73252 2.89245 -2.58867 2.70389 2.70340 -2.54448 -2.42892 -2.42860 9.60318 9.59251 4.04696 -1.36866 -1.36855 11.14432 -9.91758 6.99920 6.99919 -9.91757 -10.10429 2.70391 -7.22846 -7.22845 2.70390 -2.41992 2.52763 2.52717 -2.37861 -2.27058 -2.27029 8.97716 8.96719 3.78315 -1.27944 -1.27934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.246788 0.079325 -0.181295 -0.181296 0.079325 0.032896 0.006847 -0.007920 -0.007920 0.006847 -0.065025 -0.055769 -0.055761 -0.000302 -0.002462 -0.002462 0.002109 0.002112 -0.057202 0.049496 0.049488 -0.262437 0.067964 -0.176703 -0.176703 0.067964 -0.035183 -0.000762 0.010129 0.010129 -0.000762 -0.057983 -0.052531 -0.052523 -0.001396 0.003533 0.003533 -0.000823 -0.000822 -0.076276 0.035314 0.035306 0.509225 -0.147289 0.357999 0.357999 -0.147289 0.002288 -0.006085 -0.002208 -0.002208 -0.006085 0.123008 0.108301 0.108285 0.001698 -0.001071 -0.001071 -0.001286 -0.001290 0.133478 -0.084809 -0.084793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.000000 -0.008014 -0.003787 0.003787 0.008014 0.000000 -0.004245 -0.020553 0.020553 0.004245 -0.000000 0.002588 -0.002587 -0.000000 0.006900 -0.006899 -0.000000 -0.000000 -0.000000 0.000300 -0.000300 0.000290 -0.000038 0.000085 0.000087 -0.000039 -0.000012 -0.000004 -0.000001 -0.000001 -0.000004 -0.000007 -0.000035 -0.000013 -0.000002 -0.000001 -0.000002 0.001888 -0.001886 -0.000019 0.000024 0.000012 0.000011 0.000035 -0.000066 0.000072 -0.000041 0.000000 0.000001 0.000005 -0.000006 -0.000001 0.000000 0.000021 -0.000052 -0.000001 0.000000 0.000002 0.000000 0.000000 0.000015 -0.000029 0.000020 -0.0 1.0 -0.0 1.0 0.0 -4.0E-4 4.0E-4 0.0 1.0 -0.2624 -0.2468 0.5092 -35.217 -33.117 68.333 -12.566 -11.817 24.383 -11.747 -11.046 22.793 1 C 13 2.0E-4 -2.0E-4 1.0 0.4592 0.8883 1.0E-4 0.8883 -0.4592 -2.0E-4 -0.1473 0.0638 0.0835 -19.765 8.564 11.201 -7.053 3.056 3.997 -6.593 2.857 3.736 2 C 13 0.8713 0.4907 -1.0E-4 -0.4907 0.8713 2.0E-4 2.0E-4 -1.0E-4 1.0 -0.1834 -0.1746 0.358 -24.614 -23.426 48.04 -8.783 -8.359 17.142 -8.21 -7.814 16.024 3 C 13 0.8713 -0.4907 -1.0E-4 0.4907 0.8713 -2.0E-4 2.0E-4 1.0E-4 1.0 -0.1834 -0.1746 0.358 -24.614 -23.426 48.04 -8.783 -8.359 17.142 -8.21 -7.814 16.024 4 C 13 2.0E-4 2.0E-4 1.0 -0.4592 0.8883 -1.0E-4 0.8883 0.4592 -2.0E-4 -0.1473 0.0638 0.0835 -19.765 8.564 11.201 -7.053 3.056 3.997 -6.593 2.857 3.736 5 C 13 -0.0 1.0 -0.0 4.0E-4 0.0 1.0 1.0 0.0 -4.0E-4 -0.0352 0.0023 0.0329 -18.772 1.221 17.552 -6.698 0.436 6.263 -6.262 0.407 5.855 6 H 1 3.0E-4 1.0E-4 1.0 0.4078 0.9131 -3.0E-4 0.9131 -0.4078 -3.0E-4 -0.0061 -0.0027 0.0087 -3.247 -1.418 4.665 -1.158 -0.506 1.664 -1.083 -0.473 1.556 7 H 1 0.8373 0.5468 -1.0E-4 2.0E-4 -1.0E-4 1.0 -0.5468 0.8373 2.0E-4 -0.0213 -0.0022 0.0236 -11.388 -1.178 12.566 -4.063 -0.42 4.484 -3.798 -0.393 4.192 8 H 1 0.8373 -0.5468 -1.0E-4 2.0E-4 1.0E-4 1.0 0.5468 0.8373 -2.0E-4 -0.0213 -0.0022 0.0236 -11.388 -1.178 12.566 -4.063 -0.42 4.484 -3.798 -0.393 4.192 9 H 1 3.0E-4 -1.0E-4 1.0 -0.4078 0.9131 2.0E-4 0.9131 0.4078 -3.0E-4 -0.0061 -0.0027 0.0087 -3.247 -1.418 4.665 -1.158 -0.506 1.664 -1.083 -0.473 1.556 10 H 1 1.0 0.0 0.0 -0.0 1.0 -0.0 -0.0 0.0 1.0 -0.065 -0.058 0.123 -2.508 -2.236 4.744 -0.895 -0.798 1.693 -0.837 -0.746 1.582 11 N 14 0.8748 -0.4845 2.0E-4 0.4845 0.8748 -0.0 -2.0E-4 1.0E-4 1.0 -0.0572 -0.0511 0.1083 -7.676 -6.857 14.533 -2.739 -2.447 5.186 -2.56 -2.287 4.848 12 C 13 0.8748 0.4846 2.0E-4 -0.4846 0.8748 2.0E-4 -1.0E-4 -3.0E-4 1.0 -0.0572 -0.0511 0.1083 -7.675 -6.856 14.531 -2.739 -2.446 5.185 -2.56 -2.287 4.847 13 C 13 1.0E-4 1.0 4.0E-4 1.0 -1.0E-4 0.0012 -0.0012 -4.0E-4 1.0 -0.0014 -3.0E-4 0.0017 -0.187 -0.041 0.228 -0.067 -0.014 0.081 -0.062 -0.014 0.076 14 C 13 0.8362 -0.5484 2.0E-4 -1.0E-4 2.0E-4 1.0 0.5484 0.8362 -1.0E-4 -0.007 -0.0011 0.0081 -3.728 -0.572 4.3 -1.33 -0.204 1.534 -1.244 -0.191 1.434 15 H 1 0.8362 0.5484 1.0E-4 1.0E-4 -3.0E-4 1.0 -0.5484 0.8362 3.0E-4 -0.007 -0.0011 0.0081 -3.728 -0.572 4.299 -1.33 -0.204 1.534 -1.243 -0.191 1.434 16 H 1 -0.4071 -1.0E-4 0.9134 -0.0 1.0 1.0E-4 0.9134 -0.0 0.4071 -0.0021 -8.0E-4 0.003 -1.135 -0.439 1.575 -0.405 -0.157 0.562 -0.379 -0.146 0.525 17 H 1 0.4064 -1.0E-4 0.9137 1.0E-4 1.0 1.0E-4 0.9137 -1.0E-4 -0.4064 -0.0021 -8.0E-4 0.003 -1.136 -0.439 1.574 -0.405 -0.157 0.562 -0.379 -0.146 0.525 18 H 1 0.0 1.0 -1.0E-4 1.0 -0.0 1.0E-4 -1.0E-4 1.0E-4 1.0 -0.0763 -0.0572 0.1335 -13.06 -9.794 22.853 -4.66 -3.495 8.155 -4.356 -3.267 7.623 19 B 11 -2.0E-4 2.0E-4 1.0 -0.0212 0.9998 -2.0E-4 0.9998 0.0212 2.0E-4 -0.0848 0.0353 0.0495 -3.271 1.362 1.909 -1.167 0.486 0.681 -1.091 0.454 0.637 20 N 14 PT2402S 2024-06-25T12:22:57.000 -14.47768 -14.40914 -14.40913 -10.34661 -10.34660 -10.31556 -10.31555 -10.31221 -10.28859 -10.28856 -10.28489 -6.85908 -1.06370 -1.02883 -0.97959 -0.90462 -0.86224 -0.85894 -0.74426 -0.73164 -0.70172 -0.68741 -0.63296 -0.57696 -0.57533 -0.56575 -0.55249 -0.54185 -0.53899 -0.51404 -0.51194 -0.49264 -0.48968 -0.44208 -0.43615 -0.43071 -0.41094 -0.38186 -0.36860 -0.35294 -0.30498 -0.19923 0.01059 0.04187 0.06479 0.10357 0.13360 0.14291 0.15176 0.15605 0.16405 0.16544 0.16654 0.18092 0.18347 0.18702 0.18993 0.21652 0.23985 0.24727 0.26134 0.26270 0.27328 0.29328 0.29635 0.30268 0.30381 0.30979 0.31100 0.31273 0.33517 0.34544 0.34733 0.35006 0.35056 0.36199 0.38071 0.38493 0.39437 0.41072 0.41095 0.41331 0.42608 0.43198 0.44711 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-499.3983083 S2=0.789909 S2-1=0. S2A=0.751172 RMSD=6.062e-09 Dipole=0.450224,0.7773521,-0.360748 Quadrupole=-0.9291674,4.8251072,-3.8959399,5.0137681,-2.7868077,-4.8095469 PG=C01 [X(C8H9B1N3)] 0 -1.9816481863 -1.8751789855 0.376933155 0 -0.5988595371 -1.887734853 0.1027339278 0 0.0288995146 -0.7828577831 -0.4066700008 0 -2.0344289607 0.4128306656 -0.4051964572 0 -2.6803758528 -0.6815063405 0.1042214864 0 -2.4886910458 -2.7506522157 0.7823022563 0 0.0005311415 -2.7802252739 0.2914453028 0 1.0927774633 -0.7435790604 -0.6345828774 0 -2.5295680825 1.3555523215 -0.6319924667 0 -3.7525481214 -0.6053334979 0.2941286406 0 -0.6659296566 0.3965757299 -0.6755918234 0 -0.1682175176 3.7633327935 -1.9435897826 0 2.0063494813 2.5031966301 -1.9450305309 0 1.3053815296 3.8002703299 -2.2540284574 0 -0.7260469554 4.6943169312 -2.1538101504 0 3.0912812507 2.4823003551 -2.1561693397 0 1.4586068865 4.0658878137 -3.317203706 0 1.7854735629 4.6281173074 -1.6986011797 0 0.0059277895 1.556623518 -1.2133621167 0 -0.7853827972 2.7567530995 -1.4698149442 0 1.4403622437 1.4669276244 -1.4714355559