Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 45 45 222 (5D, 7F) def2SVP 57 57 C1[X(C8H8BN3O)] C1[X(C8H8BN3O)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 164.91609999999997 0 1 AuxInfo=1/0/N:12,8,10,6,7,17,19,1,5,3,2,16,4/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1/rA:21nC3N2N2O1B4C3C3C3HC3HC3HHHNC3HC3HH/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s1s3;s17;s1s2;s19;s5;/rC:3.139,0,0;1.0506,1.2716,.0004;1.0506,-1.2716,-.0004;4.3826,0,0;.4373,0,0;-1.7804,1.1714,-.0004;-1.7804,-1.1714,.0004;-3.1642,1.2029,-.0004;-1.1354,2.0536,-.0008;-3.1642,-1.2029,.0005;-1.1354,-2.0536,.0008;-3.8703,0,0;-3.6786,2.1641,-.0008;-3.6786,-2.1641,.0008;-4.962,0,0;-1.1143,0,0;2.3563,-1.2372,-.0004;2.9414,-2.1708,-.0007;2.3563,1.2372,.0004;2.9414,2.1708,.0007;.4755,.0004,-1.1794; /usr/local/CompChem/Gaussian/g16/g16 Output=14_H.log chk=14_H.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 14 14 16 11 12 12 12 1 12 1 12 1 1 1 14 12 1 12 1 1 12.0000000 14.0030740 14.0030740 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 2 2 0 3 0 0 0 1 0 1 0 1 1 1 2 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 5 5 6 6 6 7 7 7 8 8 10 10 12 17 19 4 17 19 5 19 5 17 16 21 8 9 16 10 11 16 12 13 12 14 15 18 20 1.2436 1.464 1.464 1.4118 1.3061 1.4118 1.3061 1.5516 1.18 1.3841 1.0928 1.3475 1.3841 1.0928 1.3475 1.3948 1.0901 1.3948 1.0901 1.0917 1.1019 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 17 5 5 2 2 2 3 3 16 8 8 9 10 10 11 6 6 12 7 7 12 8 8 10 5 5 6 1 1 3 1 1 2 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 19 19 19 17 19 19 19 17 3 16 21 16 21 21 9 16 16 11 16 16 12 13 13 12 14 14 10 15 15 6 7 7 3 18 18 2 20 20 122.3205 122.3205 115.359 114.2406 114.2406 128.4994 115.7503 89.1927 115.7503 89.1927 91.8588 124.8698 120.926 114.2042 124.8698 120.926 114.2042 119.1089 119.4554 121.4357 119.1089 119.4554 121.4357 119.1762 120.4119 120.4119 119.6229 119.6229 120.7541 123.8302 115.6021 120.5677 123.8302 115.6021 120.5677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 19 19 4 4 17 17 19 19 19 5 5 17 17 17 5 5 2 2 3 3 21 21 9 9 16 16 8 8 9 9 11 11 16 16 10 10 11 11 6 6 13 13 7 7 14 14 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 17 17 17 17 19 19 19 19 5 5 5 19 19 5 5 5 17 17 16 16 16 16 16 16 8 8 8 8 16 16 16 16 10 10 10 10 16 16 16 16 12 12 12 12 12 12 12 12 3 18 3 18 2 20 2 20 3 16 21 1 20 2 16 21 1 18 6 7 6 7 6 7 12 13 12 13 5 7 5 7 12 14 12 14 5 6 5 6 10 15 10 15 8 15 8 15 179.9996 -0.0008 0.0006 -179.9997 -179.9996 0.0006 -0.0007 179.9996 0.0002 179.9998 -88.3258 0.0003 -180.0 -0.0003 -179.9998 88.3258 -0.0002 -179.9999 0.0397 -179.9603 -179.9606 0.0393 -89.9605 90.0395 179.9979 -0.0019 0.0005 -179.9994 179.9997 -0.0002 0.002 -179.9979 179.998 -0.0017 0.0005 -179.9993 179.9998 -0.0002 0.002 -179.9981 -0.0002 179.9998 179.9996 -0.0004 -0.0002 179.9998 179.9995 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 235 A 222 A 381 235 704.9662902680 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 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00587 0.01141 0.01548 0.01804 0.02158 0.02192 0.02222 0.02240 0.02285 0.02291 0.02338 0.02344 0.02435 0.03310 0.04566 0.05285 0.07760 0.09069 0.15474 0.15993 0.16000 0.16000 0.16004 0.16020 0.16047 0.20143 0.20433 0.22004 0.22010 0.22826 0.23031 0.23970 0.24091 0.24928 0.25093 0.29481 0.33067 0.33476 0.33880 0.34492 0.34605 0.34621 0.34797 0.34798 0.36007 0.36575 0.43027 0.43472 0.43982 0.47011 0.48446 0.53504 0.54908 0.61747 0.71822 0.86309 -4.18927330e-09 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 2.28769 2.84369 2.84369 2.85476 2.39495 2.85476 2.39495 3.06340 2.32482 2.62124 2.06336 2.53372 2.62124 2.06336 2.53372 2.63247 2.06026 2.63247 2.06026 2.06338 2.08912 2.08912 2.13551 2.13551 2.01000 2.05198 2.05198 2.06972 1.87246 1.89820 1.87248 1.89820 1.83934 2.16427 2.11644 2.00238 2.16428 2.11644 2.00237 2.07683 2.08599 2.12036 2.07683 2.08599 2.12036 2.07706 2.10306 2.10306 2.08943 2.08945 2.10275 2.15217 1.99778 2.13268 2.15217 1.99778 2.13268 -3.03428 0.14257 0.17645 -2.92988 3.03428 -0.14256 -0.17645 2.92990 0.37940 2.50166 -1.80015 -0.09605 3.08345 -0.37940 -2.50165 1.80015 0.09606 -3.08346 0.47968 -2.72152 2.72131 -0.47989 -1.54109 1.54090 -3.12323 0.01485 0.00267 3.14074 3.07353 -0.00799 -0.08239 3.11927 3.12324 -0.01484 -0.00267 -3.14075 -3.07353 0.00799 0.08238 -3.11929 0.00256 3.14118 -3.13545 0.00317 -0.00256 -3.14117 3.13545 -0.00317 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -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 -0.00001 -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 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00005 -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 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00015 0.00018 0.00013 0.00016 -0.00015 -0.00018 -0.00013 -0.00016 0.00017 0.00017 0.00017 -0.00001 0.00002 -0.00017 -0.00017 -0.00017 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00000 0.00004 -0.00000 -0.00009 -0.00005 0.00000 0.00000 0.00000 -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 -0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00001 -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 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00013 -0.00016 -0.00009 -0.00013 0.00014 0.00014 0.00010 0.00010 0.00007 0.00011 0.00015 -0.00009 -0.00009 -0.00006 -0.00011 -0.00014 0.00007 0.00011 0.00021 0.00019 0.00024 0.00022 0.00021 0.00019 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00005 -0.00000 0.00004 -0.00003 0.00001 -0.00004 0.00003 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 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00004 -0.00003 -0.00006 0.00024 0.00028 0.00032 -0.00010 -0.00007 -0.00023 -0.00029 -0.00031 0.00009 0.00009 0.00021 0.00018 0.00023 0.00020 0.00021 0.00018 -0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00005 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00000 -0.00003 2.28768 2.84371 2.84371 2.85479 2.39495 2.85479 2.39495 3.06336 2.32477 2.62124 2.06336 2.53372 2.62124 2.06336 2.53372 2.63247 2.06026 2.63247 2.06026 2.06338 2.08912 2.08912 2.13551 2.13551 2.01000 2.05194 2.05194 2.06972 1.87250 1.89817 1.87248 1.89817 1.83937 2.16428 2.11644 2.00237 2.16427 2.11644 2.00238 2.07683 2.08599 2.12036 2.07683 2.08599 2.12036 2.07706 2.10306 2.10306 2.08945 2.08943 2.10275 2.15217 1.99776 2.13269 2.15217 1.99776 2.13269 -3.03426 0.14259 0.17649 -2.92985 3.03426 -0.14260 -0.17648 2.92984 0.37964 2.50193 -1.79983 -0.09615 3.08338 -0.37963 -2.50194 1.79984 0.09614 -3.08337 0.47989 -2.72134 2.72155 -0.47968 -1.54088 1.54107 -3.12324 0.01485 0.00267 3.14075 3.07350 -0.00799 -0.08241 3.11929 3.12322 -0.01486 -0.00266 -3.14074 -3.07351 0.00798 0.08242 -3.11927 0.00256 3.14120 -3.13545 0.00319 -0.00257 -3.14121 3.13545 -0.00319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000813 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.856062e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 5 5 6 6 6 7 7 7 8 8 10 10 12 17 19 4 17 19 5 19 5 17 16 21 8 9 16 10 11 16 12 13 12 14 15 18 20 1.2106 1.5048 1.5048 1.5107 1.2674 1.5107 1.2674 1.6211 1.2302 1.3871 1.0919 1.3408 1.3871 1.0919 1.3408 1.393 1.0902 1.393 1.0902 1.0919 1.1055 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 5 5 2 2 2 3 3 16 8 8 9 10 10 11 6 6 12 7 7 12 8 8 10 5 5 6 1 1 3 1 1 2 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 19 19 19 17 19 19 19 17 3 16 21 16 21 21 9 16 16 11 16 16 12 13 13 12 14 14 10 15 15 6 7 7 3 18 18 2 20 20 122.3557 122.3557 115.1646 117.5701 117.57 118.5863 107.2842 108.7588 107.2851 108.7591 105.3863 124.0036 121.263 114.7279 124.004 121.2629 114.7276 118.9934 119.5185 121.4878 118.9935 119.5184 121.4877 119.0068 120.4964 120.4965 119.7157 119.7165 120.4786 123.31 114.4646 122.1934 123.31 114.4646 122.1934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 19 19 4 4 17 17 19 19 19 5 5 17 17 17 5 5 2 2 3 3 21 21 9 9 16 16 8 8 9 9 11 11 16 16 10 10 11 11 6 6 13 13 7 7 14 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 17 17 17 17 19 19 19 19 5 5 5 19 19 5 5 5 17 17 16 16 16 16 16 16 8 8 8 8 16 16 16 16 10 10 10 10 16 16 16 16 12 12 12 12 12 12 12 3 18 3 18 2 20 2 20 3 16 21 1 20 2 16 21 1 18 6 7 6 7 6 7 12 13 12 13 5 7 5 7 12 14 12 14 5 6 5 6 10 15 10 15 8 15 8 -173.8514 8.1687 10.1099 -167.87 173.8512 -8.168 -10.1101 167.8707 21.7379 143.3344 -103.1411 -5.5031 176.6687 -21.7381 -143.3342 103.1408 5.5036 -176.6693 27.4838 -155.9315 155.9198 -27.4955 -88.2978 88.2869 -178.9476 0.8511 0.1527 179.9514 176.1005 -0.4577 -4.7206 178.7211 178.9484 -0.8504 -0.1531 -179.9519 -176.1002 0.458 4.7198 -178.722 0.1467 179.9762 -179.6478 0.1816 -0.1466 -179.976 179.6481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0112232592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.91609999999997 AuxInfo=1/0/N:12,8,10,6,7,17,19,1,5,3,2,16,4/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1/rA:21nC3N2N2O1B4C3C3C3HC3HC3HHHNC3HC3HH/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s1s3;s17;s1s2;s19;s5;/rC:3.139,0,0;1.0506,1.2716,.0004;1.0506,-1.2716,-.0004;4.3826,0,0;.4373,0,0;-1.7804,1.1714,-.0004;-1.7804,-1.1714,.0004;-3.1642,1.2029,-.0004;-1.1354,2.0536,-.0008;-3.1642,-1.2029,.0005;-1.1354,-2.0536,.0008;-3.8703,0,0;-3.6786,2.1641,-.0008;-3.6786,-2.1641,.0008;-4.962,0,0;-1.1144,0,0;2.3563,-1.2372,-.0004;2.9414,-2.1708,-.0007;2.3563,1.2372,.0004;2.9414,2.1708,.0007;.4755,.0004,-1.1794; 0.000000 2.445039 0.000000 2.445040 2.543147 0.000000 1.243634 3.566398 3.566398 0.000000 2.701720 1.411768 1.411768 3.945354 0.000000 5.056969 2.832817 3.739387 6.273395 2.508070 0.000000 5.056969 3.739386 2.832817 6.273395 2.508070 2.342828 0.000000 6.416964 4.215395 4.887515 7.642109 3.797063 1.384147 2.748125 0.000000 4.742136 2.321707 3.979370 5.887794 2.586609 1.092804 3.288851 2.199916 0.000000 6.416964 4.887515 4.215395 7.642109 3.797063 2.748125 1.384147 2.405780 3.836731 0.000000 4.742136 3.979369 2.321707 5.887794 2.586609 3.288851 1.092804 3.836731 4.107138 2.199916 0.000000 7.009279 5.082536 5.082536 8.252913 4.307559 2.395769 2.395769 1.394803 3.420025 1.394803 3.420025 0.000000 7.152777 4.812657 5.845400 8.346612 4.650081 2.142020 3.837743 1.090133 2.545531 3.406006 4.925026 2.172532 0.000000 7.152777 5.845399 4.812657 8.346612 4.650081 3.837743 2.142020 3.406006 4.925026 1.090133 2.545531 2.172532 4.328112 0.000000 8.101028 6.145638 6.145639 9.344662 5.399308 3.390401 3.390401 2.163120 4.342814 2.163120 4.342814 1.091749 2.516036 2.516036 0.000000 4.253347 2.510775 2.510776 5.496981 1.551627 1.347542 1.347542 2.376740 2.053677 2.376740 2.053677 2.755932 3.355341 3.355341 3.847681 0.000000 1.463975 2.828160 1.306109 2.374170 2.283227 4.786809 4.137225 6.035700 4.798011 5.520597 3.585878 6.348275 6.927303 6.105602 7.422142 3.684537 0.000000 2.179784 3.927496 2.093761 2.605659 3.314101 5.785025 4.826472 6.975737 5.870798 6.181902 4.078555 7.149266 7.912996 6.620005 8.196176 4.600203 1.101872 0.000000 1.463975 1.306109 2.828161 2.374170 2.283227 4.137225 4.786809 5.520597 3.585878 6.035700 4.798011 6.348275 6.105602 6.927303 7.422142 3.684537 2.474324 3.457848 0.000000 2.179784 2.093761 3.927497 2.605659 3.314101 4.826472 5.785025 6.181902 4.078555 6.975737 5.870798 7.149266 6.620005 7.912996 8.196176 4.600203 3.457848 4.341626 1.101872 0.000000 2.912883 1.827169 1.827170 4.081206 1.180000 2.801905 2.802585 4.010462 2.863549 4.010953 2.864744 4.503021 4.829819 4.830556 5.564012 1.979576 2.541387 3.490558 2.541387 3.490560 0.000000 C8H8BN3O 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 0 164.91609999999997 AuxInfo=1/0/N:12,8,10,6,7,17,19,1,5,3,2,16,4/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1/rA:21nC3N2N2O1B4C3C3C3HC3HC3HHHNC3HC3HH/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s1s3;s17;s1s2;s19;s5;/rC:3.1337,0,-.0159;1.0453,-1.2716,-.0145;1.0453,1.2716,-.0136;4.3773,0,-.017;.432,0,-.0135;-1.7857,-1.1714,-.0111;-1.7857,1.1714,-.0119;-3.1695,-1.2029,-.0099;-1.1407,-2.0536,-.0114;-3.1695,1.2029,-.0107;-1.1407,2.0536,-.0128;-3.8756,0,-.0097;-3.6839,-2.1641,-.0091;-3.6839,2.1641,-.0106;-4.9673,0,-.0087;-1.1197,0,-.0121;2.351,1.2372,-.0148;2.9361,2.1708,-.0149;2.351,-1.2372,-.0156;2.9361,-2.1708,-.0165;.4713,-.0004,1.1659; 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0.000000 2.442406 0.000000 2.442406 2.597727 0.000000 1.210591 3.526522 3.526522 0.000000 2.796910 1.510672 1.510673 3.999559 0.000000 4.959406 2.816761 3.739186 6.131611 2.565235 0.000000 4.959509 3.739217 2.816854 6.131724 2.565245 2.327890 0.000000 6.270569 4.186524 4.874787 7.437625 3.862988 1.387102 2.740899 0.000000 4.689122 2.314494 4.002650 5.796419 2.635970 1.091881 3.278524 2.193232 0.000000 6.270654 4.874796 4.186608 7.437723 3.862995 2.740897 1.387103 2.400658 3.829557 0.000000 4.689314 4.002723 2.314651 5.796630 2.635983 3.278523 1.091882 3.829559 4.105224 2.193237 0.000000 6.843075 5.057791 5.057830 8.022217 4.378466 2.395375 2.395377 1.393043 3.413813 1.393043 3.413817 0.000000 6.994384 4.772546 5.832180 8.125359 4.709776 2.145436 3.830465 1.090243 2.535310 3.401905 4.917870 2.171577 0.000000 6.994524 5.832211 4.772660 8.125521 4.709787 3.830463 2.145436 3.401904 4.917868 1.090243 2.535317 2.171576 4.325616 0.000000 7.912248 6.114865 6.114907 9.082498 5.470146 3.391457 3.391459 2.162552 4.336258 2.162553 4.336263 1.091895 2.516643 2.516643 0.000000 4.194636 2.522943 2.522958 5.400230 1.621081 1.340786 1.340787 2.377418 2.052974 2.377418 2.052972 2.759098 3.354575 3.354575 3.850993 0.000000 1.504817 2.864617 1.267355 2.383249 2.379194 4.698323 4.020043 5.902401 4.761768 5.360971 3.499431 6.184557 6.791904 5.928046 7.239378 3.619189 0.000000 2.205566 3.958425 2.078767 2.614568 3.420626 5.676629 4.696388 6.805168 5.818855 5.985351 3.990958 6.940348 7.734391 6.397411 7.957178 4.530164 1.105512 0.000000 1.504817 1.267355 2.864616 2.383250 2.379193 4.019924 4.698391 5.360863 3.499219 5.902445 4.761906 6.184525 5.927886 6.791988 7.239341 3.619178 2.540621 3.510063 0.000000 2.205566 2.078768 3.958425 2.614568 3.420625 4.696252 5.676701 5.985217 3.990713 6.805211 5.819004 6.940302 6.397209 7.734481 7.957125 4.530151 3.510064 4.368377 1.105512 0.000000 3.461773 2.234045 2.234050 4.573509 1.230243 3.082864 3.082788 4.307669 3.096841 4.307612 3.096699 4.812697 5.107704 5.107617 5.871396 2.280283 3.070601 4.032838 3.070599 4.032832 0.000000 C8H8BN3O 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 0 164.91609999999997 AuxInfo=1/0/N:12,8,10,6,7,17,19,1,5,3,2,16,4/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1/rA:21nC3N2N2O1B4C3C3C3HC3HC3HHHNC3HC3HH/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s1s3;s17;s1s2;s19;s5;/rC:3.0639,0,-.2218;1.0615,-1.2988,.2966;1.0615,1.2989,.2964;4.2449,0,-.4879;.4451,.0001,.7604;-1.7457,-1.1639,.1078;-1.7458,1.164,.1079;-3.0907,-1.2004,-.2294;-1.1262,-2.0526,.2447;-3.0908,1.2003,-.2294;-1.1263,2.0526,.2449;-3.7768,-.0001,-.3998;-3.5862,-2.1629,-.3585;-3.5864,2.1628,-.3583;-4.8358,-.0001,-.6657;-1.1013,0,.2741;2.268,1.2703,-.0907;2.8109,2.1842,-.3945;2.2679,-1.2703,-.0906;2.8108,-2.1842,-.3942;.4007,.0001,1.9898; 2.4814908 0.4435540 0.3896705 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= 235 235 235 235 235 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= 234 234 234 234 234 MxSgAt= 21 MxSgA2= 21. 1 -4.05759154e+00 -6.85899107e-06 -5.99266749e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 7 7 8 5 6 6 6 1 6 1 6 1 1 1 7 6 1 6 1 1 0.040541836 -0.000001352 0.006296158 0.048800996 0.030235708 0.028143848 0.048799723 -0.030250936 0.028132412 -0.031848692 0.000000342 -0.001621997 -0.034251676 0.000013620 -0.045567877 0.002329161 -0.004349454 0.001243119 0.002335345 0.004353330 0.001249789 -0.001373623 -0.000985315 -0.001697046 -0.001219009 0.000096842 0.000538872 -0.001382453 0.000986669 -0.001701040 -0.001220217 -0.000096342 0.000529359 -0.000021810 -0.000004177 0.000132300 -0.000098461 0.000020484 0.000024505 -0.000098792 -0.000020404 0.000024751 0.000048147 0.000000033 0.000193312 -0.017999916 -0.000010153 0.025544458 -0.024029106 -0.017781032 0.003687898 -0.000813786 0.000542566 -0.003385917 -0.024028262 0.017778003 0.003698801 -0.000813992 -0.000540401 -0.003386118 -0.003655412 0.000011969 -0.042079588 0.048800996 0.017271099 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -573.401437484015 -573.401438224110 -0.000000740095 -573.401438284200 -0.000000060090 -573.401438287065 -0.000000002865 -573.401438289105 -0.000000002040 -573.401438289252 -0.000000000147 -573.401438289292 -0.000000000040 -573.401438289299 -0.000000000007 -573.401438289300 -0.000000000001 -573.401438289 9 5.677591857764e+02 -2.737449633479e+03 8.939482634326e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572747696 LenY= 1572692030 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) PT2356.700S Wed Sep 4 16:40:59 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 C N N O B C C C H C H C H H H N C H C H H 0.122675 -0.054614 -0.054606 -0.276698 -0.168141 0.110648 0.110636 -0.042286 0.094660 -0.042286 0.094652 0.052767 0.060419 0.060418 0.059319 -0.106181 -0.053370 0.022300 -0.053372 0.022301 0.040759 -0.00000 -19.24488 -14.53466 -14.41706 -14.41703 -10.38411 -10.38410 -10.37168 -10.36767 -10.35478 -10.35476 -10.32950 -10.32943 -6.84689 -1.12956 -1.11305 -1.00298 -0.95846 -0.95102 -0.90759 -0.77960 -0.77635 -0.75804 -0.69534 -0.69149 -0.64269 -0.62603 -0.59447 -0.58448 -0.56766 -0.56068 -0.54768 -0.52760 -0.51303 -0.50490 -0.49601 -0.48352 -0.46290 -0.45128 -0.41061 -0.39942 -0.38731 -0.37090 -0.36773 -0.34713 -0.27403 -0.01657 -0.00213 0.00986 0.07520 0.11665 0.15808 0.16950 0.17426 0.17935 0.19820 0.20866 0.21820 0.22726 0.23243 0.25015 0.29004 0.30487 0.31453 0.31695 0.32478 0.32946 0.33753 0.35999 0.37720 0.38775 0.41097 0.42506 0.43111 0.44906 0.46220 0.47330 0.50643 0.51449 0.52531 0.53308 0.54132 0.54812 0.56586 0.57834 0.59804 0.60237 0.63099 0.64089 0.64816 0.64885 0.67270 0.67740 0.69163 0.70106 0.70465 0.71112 0.73326 0.73771 0.74616 0.75600 0.77633 0.77851 0.78024 0.79576 0.80239 0.80876 0.81452 0.83291 0.87264 0.87658 0.89267 0.91562 1.01272 1.01476 1.04585 1.04700 1.06963 1.09577 1.10499 1.11498 1.15733 1.17148 1.17760 1.18515 1.20457 1.22221 1.23247 1.23760 1.27490 1.28621 1.29349 1.31893 1.32494 1.34770 1.36211 1.38640 1.42751 1.43553 1.44774 1.46570 1.50452 1.57444 1.58798 1.60005 1.62335 1.66729 1.68787 1.70515 1.74253 1.74529 1.75913 1.78758 1.79072 1.80110 1.80577 1.81805 1.82946 1.84409 1.85555 1.86784 1.89092 1.93278 1.94180 1.95237 1.96496 1.96745 1.98853 2.00861 2.01942 2.02300 2.04116 2.07356 2.10248 2.12951 2.17091 2.18041 2.20492 2.24227 2.26529 2.31242 2.34872 2.38212 2.38919 2.41753 2.44783 2.45298 2.47172 2.47435 2.52704 2.54642 2.58960 2.59893 2.60332 2.60978 2.66371 2.68521 2.72318 2.74937 2.75910 2.76084 2.77187 2.77255 2.82799 2.83141 2.83725 2.91838 2.94488 2.95331 2.97204 3.01353 3.05632 3.16739 3.16875 3.21965 3.24008 3.26621 3.27025 3.39018 3.49040 3.56184 3.72317 3.74392 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 C N N O B C C C H C H C H H H N C H C H H 0.097640 -0.116586 -0.116582 -0.206283 0.040667 0.106884 0.106892 -0.048515 0.087712 -0.048516 0.087713 0.056264 0.058871 0.058871 0.057959 -0.126695 -0.044609 0.026394 -0.044606 0.026394 -0.059870 -0.00000 -3.29214461e+00 -4.36150126e-05 -4.75024361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3678 -0.0001 -1.2074 8.4545 -71.7873 -70.5986 -77.4407 -0.0001 3.6621 0.0006 1.4882 2.6770 -4.1651 -0.0001 3.6621 0.0006 -148.9093 -0.0015 -7.9530 -12.0803 0.0013 -1.1788 7.1929 0.0001 -6.1604 -0.0015 -2999.2843 -541.6372 -159.7387 0.0024 113.3531 -0.0028 0.0028 -13.6038 -0.0004 -497.7030 -517.1051 -125.6297 0.0016 -4.4353 0.0009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -573.4014383 4.399E-9 5.885E-6 1.2174921,1.9902474,-3.2077394,-0.0000411,-2.6331918,0.0002513 C01 [X(C8H8B1N3O1)] -3.3012849 0.0000195 0.4066724 0.000006264 -0.000000592 0.000001336 0.000005404 0.000014698 0.000011138 0.000002555 -0.000014564 0.000010143 -0.000003353 0.000000340 0.000000585 -0.000021535 0.000000082 -0.000018893 -0.000001449 0.000001763 -0.000000205 0.000000890 -0.000000596 -0.000002906 -0.000000666 -0.000001408 0.000000108 0.000001401 -0.000000065 -0.000001356 0.000001190 -0.000000719 -0.000000027 -0.000000055 -0.000000547 0.000000497 0.000000229 0.000000754 0.000000963 0.000000211 0.000000153 -0.000000233 0.000000232 -0.000000204 -0.000000094 -0.000000213 -0.000000152 -0.000001357 0.000013074 0.000001111 -0.000001822 -0.000007930 0.000004326 -0.000003935 0.000002733 -0.000000037 -0.000001397 -0.000006807 -0.000003942 -0.000005336 0.000002449 -0.000000068 -0.000000717 0.000005373 -0.000000332 0.000013510 164.91609999999997 AuxInfo=1/0/N:12,8,10,6,7,17,19,1,5,3,2,16,4/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1/rA:21nC3N2N2O1B4C3C3C3HC3HC3HHHNC3HC3HH/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s1s3;s17;s1s2;s19;s5;/rC:3.0603,.0001,.2565;1.069,1.2989,-.3033;1.0691,-1.2989,-.3031;4.2355,.0001,.5471;.4624,-.0001,-.7797;-1.7415,1.1639,-.1728;-1.7415,-1.164,-.1728;-3.0932,1.2004,.1365;-1.1193,2.0526,-.2968;-3.0932,-1.2003,.1365;-1.1194,-2.0526,-.2969;-3.7827,0,.2927;-3.5913,2.1628,.2552;-3.5914,-2.1628,.2552;-4.847,.0001,.5365;-1.0938,0,-.3256;2.2672,-1.2703,.109;2.8037,-2.1841,.424;2.2672,1.2704,.1088;2.8036,2.1843,.4236;.4435,-.0002,-2.0098; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 57 C1[X(C8H8BN3O)] 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 0 164.91609999999997 AuxInfo=1/0/N:12,8,10,6,7,17,19,1,5,3,2,16,4/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1/rA:21nC3N2N2O1B4C3C3C3HC3HC3HHHNC3HC3HH/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s1s3;s17;s1s2;s19;s5;/rC:3.0603,.0001,.2565;1.069,1.2989,-.3033;1.0691,-1.2989,-.3031;4.2355,.0001,.5471;.4624,-.0001,-.7797;-1.7415,1.1639,-.1728;-1.7415,-1.164,-.1728;-3.0932,1.2004,.1365;-1.1193,2.0526,-.2968;-3.0932,-1.2003,.1365;-1.1194,-2.0526,-.2969;-3.7827,0,.2927;-3.5913,2.1628,.2552;-3.5914,-2.1628,.2552;-4.847,.0001,.5365;-1.0938,0,-.3256;2.2672,-1.2703,.109;2.8037,-2.1841,.424;2.2672,1.2704,.1088;2.8036,2.1843,.4236;.4435,-.0002,-2.0098; 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 14 14 16 11 12 12 12 1 12 1 12 1 1 1 14 12 1 12 1 1 12.0000000 14.0030740 14.0030740 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 2 2 0 3 0 0 0 1 0 1 0 1 1 1 2 0 1 0 1 1 3.6000000 4.5500000 4.5500000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "14_H.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 5 5 6 6 6 7 7 7 8 8 10 10 12 17 19 4 17 19 5 19 5 17 16 21 8 9 16 10 11 16 12 13 12 14 15 18 20 1.2106 1.5048 1.5048 1.5107 1.2674 1.5107 1.2674 1.6211 1.2302 1.3871 1.0919 1.3408 1.3871 1.0919 1.3408 1.393 1.0902 1.393 1.0902 1.0919 1.1055 1.1055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 17 5 5 2 2 2 3 3 16 8 8 9 10 10 11 6 6 12 7 7 12 8 8 10 5 5 6 1 1 3 1 1 2 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 19 19 19 17 19 19 19 17 3 16 21 16 21 21 9 16 16 11 16 16 12 13 13 12 14 14 10 15 15 6 7 7 3 18 18 2 20 20 122.3557 122.3557 115.1646 117.5701 117.57 118.5863 107.2842 108.7588 107.2851 108.7591 105.3863 124.0036 121.263 114.7279 124.004 121.2629 114.7276 118.9934 119.5185 121.4878 118.9935 119.5184 121.4877 119.0068 120.4964 120.4965 119.7157 119.7165 120.4786 123.31 114.4646 122.1934 123.31 114.4646 122.1934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 19 19 4 4 17 17 19 19 19 5 5 17 17 17 5 5 2 2 3 3 21 21 9 9 16 16 8 8 9 9 11 11 16 16 10 10 11 11 6 6 13 13 7 7 14 14 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 17 17 17 17 19 19 19 19 5 5 5 19 19 5 5 5 17 17 16 16 16 16 16 16 8 8 8 8 16 16 16 16 10 10 10 10 16 16 16 16 12 12 12 12 12 12 12 12 3 18 3 18 2 20 2 20 3 16 21 1 20 2 16 21 1 18 6 7 6 7 6 7 12 13 12 13 5 7 5 7 12 14 12 14 5 6 5 6 10 15 10 15 8 15 8 15 -173.8514 8.1687 10.1099 -167.87 173.8512 -8.168 -10.1101 167.8707 21.7379 143.3344 -103.1411 -5.5031 176.6687 -21.7381 -143.3342 103.1408 5.5036 -176.6693 27.4838 -155.9315 155.9198 -27.4955 -88.2978 88.2869 -178.9476 0.8511 0.1527 179.9514 176.1005 -0.4577 -4.7206 178.7211 178.9484 -0.8504 -0.1531 -179.9519 -176.1002 0.458 4.7198 -178.722 0.1467 179.9762 -179.6478 0.1816 -0.1466 -179.976 179.6481 -0.1814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00281 0.00520 0.01028 0.01337 0.01784 0.01791 0.01852 0.02320 0.02543 0.02642 0.02778 0.03001 0.03155 0.03239 0.03374 0.04621 0.05504 0.05754 0.06931 0.10195 0.10750 0.11212 0.11842 0.12221 0.12446 0.12925 0.14552 0.14809 0.15824 0.18762 0.19770 0.20401 0.20991 0.21710 0.21727 0.22427 0.22832 0.26878 0.26917 0.29503 0.29538 0.30943 0.33166 0.33568 0.36670 0.36920 0.36964 0.37073 0.37108 0.44748 0.45726 0.51168 0.53372 0.57233 0.67935 0.78251 0.90631 Angle between quadratic step and forces= 64.86 degrees. 1 2 0.00016614 0.00000002 0.00000001 0.00000000 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 2.28769 2.84369 2.84369 2.85476 2.39495 2.85476 2.39495 3.06340 2.32482 2.62124 2.06336 2.53372 2.62124 2.06336 2.53372 2.63247 2.06026 2.63247 2.06026 2.06338 2.08912 2.08912 2.13551 2.13551 2.01000 2.05198 2.05198 2.06972 1.87246 1.89820 1.87248 1.89820 1.83934 2.16427 2.11644 2.00238 2.16428 2.11644 2.00237 2.07683 2.08599 2.12036 2.07683 2.08599 2.12036 2.07706 2.10306 2.10306 2.08943 2.08945 2.10275 2.15217 1.99778 2.13268 2.15217 1.99778 2.13268 -3.03428 0.14257 0.17645 -2.92988 3.03428 -0.14256 -0.17645 2.92990 0.37940 2.50166 -1.80015 -0.09605 3.08345 -0.37940 -2.50165 1.80015 0.09606 -3.08346 0.47968 -2.72152 2.72131 -0.47989 -1.54109 1.54090 -3.12323 0.01485 0.00267 3.14074 3.07353 -0.00799 -0.08239 3.11927 3.12324 -0.01484 -0.00267 -3.14075 -3.07353 0.00799 0.08238 -3.11929 0.00256 3.14118 -3.13545 0.00317 -0.00256 -3.14117 3.13545 -0.00317 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00000 0.00006 -0.00001 -0.00013 -0.00006 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00005 -0.00005 -0.00001 0.00004 -0.00004 0.00002 -0.00005 0.00006 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00024 0.00029 0.00036 -0.00010 -0.00010 -0.00023 -0.00029 -0.00035 0.00010 0.00011 0.00009 0.00008 0.00012 0.00010 0.00010 0.00009 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00006 -0.00000 0.00006 -0.00001 -0.00013 -0.00006 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00005 -0.00005 -0.00001 0.00004 -0.00004 0.00002 -0.00005 0.00006 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00024 0.00029 0.00036 -0.00010 -0.00010 -0.00023 -0.00029 -0.00035 0.00010 0.00011 0.00009 0.00008 0.00012 0.00010 0.00010 0.00009 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 2.28768 2.84369 2.84369 2.85481 2.39495 2.85481 2.39495 3.06327 2.32476 2.62124 2.06336 2.53372 2.62124 2.06336 2.53372 2.63247 2.06026 2.63247 2.06026 2.06338 2.08912 2.08912 2.13551 2.13551 2.01000 2.05193 2.05193 2.06971 1.87250 1.89815 1.87250 1.89815 1.83940 2.16428 2.11643 2.00237 2.16428 2.11643 2.00237 2.07683 2.08599 2.12036 2.07683 2.08599 2.12036 2.07706 2.10306 2.10306 2.08944 2.08944 2.10275 2.15218 1.99776 2.13269 2.15218 1.99776 2.13269 -3.03427 0.14257 0.17648 -2.92986 3.03427 -0.14257 -0.17648 2.92986 0.37964 2.50195 -1.79980 -0.09615 3.08335 -0.37964 -2.50195 1.79980 0.09615 -3.08335 0.47978 -2.72144 2.72143 -0.47978 -1.54099 1.54098 -3.12323 0.01485 0.00266 3.14074 3.07353 -0.00798 -0.08239 3.11929 3.12323 -0.01485 -0.00266 -3.14074 -3.07353 0.00798 0.08239 -3.11929 0.00256 3.14120 -3.13545 0.00319 -0.00256 -3.14120 3.13545 -0.00319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000792 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.663262e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 5 5 6 6 6 7 7 7 8 8 10 10 12 17 19 4 17 19 5 19 5 17 16 21 8 9 16 10 11 16 12 13 12 14 15 18 20 1.2106 1.5048 1.5048 1.5107 1.2674 1.5107 1.2674 1.6211 1.2302 1.3871 1.0919 1.3408 1.3871 1.0919 1.3408 1.393 1.0902 1.393 1.0902 1.0919 1.1055 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 5 5 2 2 2 3 3 16 8 8 9 10 10 11 6 6 12 7 7 12 8 8 10 5 5 6 1 1 3 1 1 2 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 19 19 19 17 19 19 19 17 3 16 21 16 21 21 9 16 16 11 16 16 12 13 13 12 14 14 10 15 15 6 7 7 3 18 18 2 20 20 122.3557 122.3557 115.1646 117.5701 117.57 118.5863 107.2842 108.7588 107.2851 108.7591 105.3863 124.0036 121.263 114.7279 124.004 121.2629 114.7276 118.9934 119.5185 121.4878 118.9935 119.5184 121.4877 119.0068 120.4964 120.4965 119.7157 119.7165 120.4786 123.31 114.4646 122.1934 123.31 114.4646 122.1934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 19 19 4 4 17 17 19 19 19 5 5 17 17 17 5 5 2 2 3 3 21 21 9 9 16 16 8 8 9 9 11 11 16 16 10 10 11 11 6 6 13 13 7 7 14 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 17 17 17 17 19 19 19 19 5 5 5 19 19 5 5 5 17 17 16 16 16 16 16 16 8 8 8 8 16 16 16 16 10 10 10 10 16 16 16 16 12 12 12 12 12 12 12 3 18 3 18 2 20 2 20 3 16 21 1 20 2 16 21 1 18 6 7 6 7 6 7 12 13 12 13 5 7 5 7 12 14 12 14 5 6 5 6 10 15 10 15 8 15 8 -173.8514 8.1687 10.1099 -167.87 173.8512 -8.168 -10.1101 167.8707 21.7379 143.3344 -103.1411 -5.5031 176.6687 -21.7381 -143.3342 103.1408 5.5036 -176.6693 27.4838 -155.9315 155.9198 -27.4955 -88.2978 88.2869 -178.9476 0.8511 0.1527 179.9514 176.1005 -0.4577 -4.7206 178.7211 178.9484 -0.8504 -0.1531 -179.9519 -176.1002 0.458 4.7198 -178.722 0.1467 179.9762 -179.6478 0.1816 -0.1466 -179.976 179.6481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 235 A 222 A 222 381 235 45 45 702.3521274231 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 -0.0113814424 0.000000 2.442406 0.000000 2.442406 2.597727 0.000000 1.210591 3.526522 3.526522 0.000000 2.796910 1.510672 1.510673 3.999559 0.000000 4.959406 2.816761 3.739186 6.131611 2.565235 0.000000 4.959509 3.739217 2.816854 6.131724 2.565245 2.327890 0.000000 6.270569 4.186524 4.874787 7.437625 3.862988 1.387102 2.740899 0.000000 4.689122 2.314494 4.002650 5.796419 2.635970 1.091881 3.278524 2.193232 0.000000 6.270654 4.874796 4.186608 7.437723 3.862995 2.740897 1.387103 2.400658 3.829557 0.000000 4.689314 4.002723 2.314651 5.796630 2.635983 3.278523 1.091882 3.829559 4.105224 2.193237 0.000000 6.843075 5.057791 5.057830 8.022217 4.378466 2.395375 2.395377 1.393043 3.413813 1.393043 3.413817 0.000000 6.994384 4.772546 5.832180 8.125359 4.709776 2.145436 3.830465 1.090243 2.535310 3.401905 4.917870 2.171577 0.000000 6.994524 5.832211 4.772660 8.125521 4.709787 3.830463 2.145436 3.401904 4.917868 1.090243 2.535317 2.171576 4.325616 0.000000 7.912248 6.114865 6.114907 9.082498 5.470146 3.391457 3.391459 2.162552 4.336258 2.162553 4.336263 1.091895 2.516643 2.516643 0.000000 4.194636 2.522943 2.522958 5.400230 1.621081 1.340786 1.340787 2.377418 2.052974 2.377418 2.052972 2.759098 3.354575 3.354575 3.850993 0.000000 1.504817 2.864617 1.267355 2.383249 2.379194 4.698323 4.020043 5.902401 4.761768 5.360971 3.499431 6.184557 6.791904 5.928046 7.239378 3.619189 0.000000 2.205566 3.958425 2.078767 2.614568 3.420626 5.676629 4.696388 6.805168 5.818855 5.985351 3.990958 6.940348 7.734391 6.397411 7.957178 4.530164 1.105512 0.000000 1.504817 1.267355 2.864616 2.383250 2.379193 4.019924 4.698391 5.360863 3.499219 5.902445 4.761906 6.184525 5.927886 6.791988 7.239341 3.619178 2.540621 3.510063 0.000000 2.205566 2.078768 3.958425 2.614568 3.420625 4.696252 5.676701 5.985217 3.990713 6.805211 5.819004 6.940302 6.397209 7.734481 7.957125 4.530151 3.510064 4.368377 1.105512 0.000000 3.461773 2.234045 2.234050 4.573509 1.230243 3.082864 3.082788 4.307669 3.096841 4.307612 3.096699 4.812697 5.107704 5.107617 5.871396 2.280283 3.070601 4.032838 3.070599 4.032832 0.000000 C8H8BN3O 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 0 164.91609999999997 AuxInfo=1/0/N:12,8,10,6,7,17,19,1,5,3,2,16,4/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1/rA:21nC3N2N2O1B4C3C3C3HC3HC3HHHNC3HC3HH/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s1s3;s17;s1s2;s19;s5;/rC:3.0639,0,-.2218;1.0615,-1.2988,.2966;1.0615,1.2989,.2964;4.2449,0,-.4879;.4451,.0001,.7604;-1.7457,-1.1639,.1078;-1.7458,1.164,.1079;-3.0907,-1.2004,-.2294;-1.1262,-2.0526,.2447;-3.0908,1.2003,-.2294;-1.1263,2.0526,.2449;-3.7768,-.0001,-.3998;-3.5862,-2.1629,-.3585;-3.5864,2.1628,-.3583;-4.8358,-.0001,-.6657;-1.1013,0,.2741;2.268,1.2703,-.0907;2.8109,2.1842,-.3945;2.2679,-1.2703,-.0906;2.8108,-2.1842,-.3942;.4007,.0001,1.9898; 2.4814908 0.4435540 0.3896705 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= 234 234 234 234 234 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -573.401438289293 -573.401438289 1 5.677591866630e+02 -2.737449635619e+03 8.939482646856e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572747696 LenY= 1572692030 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed 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. 6294 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=631032600. 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= 24753 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= 1.21D-14 1.52D-09 XBig12= 8.78D+01 4.53D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.21D-14 1.52D-09 XBig12= 1.36D+01 6.30D-01. 63 vectors produced by pass 2 Test12= 1.21D-14 1.52D-09 XBig12= 7.26D-01 1.55D-01. 63 vectors produced by pass 3 Test12= 1.21D-14 1.52D-09 XBig12= 1.34D-02 2.04D-02. 63 vectors produced by pass 4 Test12= 1.21D-14 1.52D-09 XBig12= 1.84D-04 2.19D-03. 63 vectors produced by pass 5 Test12= 1.21D-14 1.52D-09 XBig12= 1.09D-06 1.06D-04. 61 vectors produced by pass 6 Test12= 1.21D-14 1.52D-09 XBig12= 5.32D-09 7.94D-06. 25 vectors produced by pass 7 Test12= 1.21D-14 1.52D-09 XBig12= 2.39D-11 4.47D-07. 3 vectors produced by pass 8 Test12= 1.21D-14 1.52D-09 XBig12= 1.09D-13 3.64D-08. 1 vectors produced by pass 9 Test12= 1.21D-14 1.52D-09 XBig12= 4.49D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 468 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.219 -0.001 109.650 -3.721 0.001 65.633 177.794 -0.001 129.055 -7.611 0.002 82.207 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1047.400S Wed Sep 4 16:42:30 2024 -19.24488 -14.53466 -14.41706 -14.41703 -10.38411 -10.38410 -10.37168 -10.36767 -10.35478 -10.35476 -10.32950 -10.32943 -6.84689 -1.12956 -1.11305 -1.00298 -0.95846 -0.95102 -0.90759 -0.77960 -0.77635 -0.75804 -0.69534 -0.69149 -0.64269 -0.62603 -0.59447 -0.58448 -0.56766 -0.56068 -0.54768 -0.52761 -0.51303 -0.50490 -0.49601 -0.48352 -0.46290 -0.45128 -0.41061 -0.39942 -0.38731 -0.37090 -0.36773 -0.34713 -0.27403 -0.01657 -0.00213 0.00986 0.07520 0.11665 0.15808 0.16950 0.17426 0.17935 0.19820 0.20866 0.21820 0.22726 0.23243 0.25015 0.29004 0.30487 0.31453 0.31695 0.32478 0.32946 0.33753 0.35999 0.37720 0.38775 0.41097 0.42506 0.43111 0.44906 0.46220 0.47330 0.50643 0.51449 0.52531 0.53308 0.54132 0.54812 0.56586 0.57834 0.59804 0.60237 0.63099 0.64089 0.64816 0.64885 0.67270 0.67740 0.69163 0.70106 0.70465 0.71112 0.73326 0.73771 0.74616 0.75600 0.77633 0.77851 0.78024 0.79576 0.80239 0.80876 0.81452 0.83291 0.87264 0.87658 0.89267 0.91562 1.01272 1.01476 1.04585 1.04700 1.06963 1.09577 1.10499 1.11498 1.15733 1.17148 1.17760 1.18515 1.20457 1.22221 1.23247 1.23760 1.27490 1.28621 1.29349 1.31893 1.32494 1.34770 1.36211 1.38640 1.42751 1.43553 1.44774 1.46570 1.50452 1.57444 1.58798 1.60005 1.62335 1.66729 1.68787 1.70515 1.74253 1.74529 1.75913 1.78758 1.79072 1.80110 1.80577 1.81805 1.82946 1.84409 1.85555 1.86784 1.89092 1.93278 1.94180 1.95237 1.96496 1.96745 1.98853 2.00861 2.01942 2.02300 2.04116 2.07356 2.10248 2.12951 2.17091 2.18041 2.20492 2.24227 2.26529 2.31242 2.34872 2.38212 2.38919 2.41753 2.44783 2.45298 2.47172 2.47435 2.52704 2.54642 2.58960 2.59893 2.60332 2.60978 2.66371 2.68521 2.72318 2.74937 2.75910 2.76084 2.77187 2.77255 2.82799 2.83141 2.83725 2.91838 2.94488 2.95331 2.97204 3.01353 3.05632 3.16739 3.16875 3.21965 3.24008 3.26621 3.27025 3.39018 3.49040 3.56184 3.72317 3.74392 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 C N N O B C C C H C H C H H H N C H C H H 0.097640 -0.116586 -0.116582 -0.206283 0.040667 0.106884 0.106892 -0.048515 0.087712 -0.048516 0.087713 0.056264 0.058871 0.058871 0.057959 -0.126695 -0.044609 0.026394 -0.044606 0.026394 -0.059870 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 19 C N N O B C C C C C N C C 0.097640 -0.116586 -0.116582 -0.206283 -0.019203 0.194596 0.194605 0.010356 0.010355 0.114223 -0.126695 -0.018214 -0.018212 -0.00000 -3.29214521e+00 -4.31583511e-05 -4.75024173e-01 1.71219437e+02 -7.16377057e-04 1.09649713e+02 -3.72079463e+00 1.19691776e-03 6.56334029e+01 -0.0008 0.0005 0.0008 3.4147 9.6891 12.0013 49.1340 50.4006 134.6082 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 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AuxInfo=1/0/N:12,8,10,6,7,17,19,1,5,3,2,16,4/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1/rA:21nC3N2N2O1B4C3C3C3HC3HC3HHHNC3HC3HH/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s1s3;s17;s1s2;s19;s5;/rC:3.0603,.0001,.2565;1.069,1.2989,-.3033;1.0691,-1.2989,-.3031;4.2355,.0001,.5471;.4624,-.0001,-.7797;-1.7415,1.1639,-.1728;-1.7415,-1.164,-.1728;-3.0932,1.2004,.1365;-1.1193,2.0526,-.2968;-3.0932,-1.2003,.1365;-1.1194,-2.0526,-.2969;-3.7827,0,.2927;-3.5913,2.1628,.2552;-3.5914,-2.1628,.2552;-4.847,.0001,.5365;-1.0938,0,-.3256;2.2672,-1.2703,.109;2.8037,-2.1841,.424;2.2672,1.2704,.1088;2.8036,2.1843,.4236;.4435,-.0002,-2.0098; Gaussian 16 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C8H8BN3O)] 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 0 164.91609999999997 AuxInfo=1/0/N:12,8,10,6,7,17,19,1,5,3,2,16,4/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1/rA:21nC3N2N2O1B4C3C3C3HC3HC3HHHNC3HC3HH/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s1s3;s17;s1s2;s19;s5;/rC:3.0603,.0001,.2565;1.069,1.2989,-.3033;1.0691,-1.2989,-.3031;4.2355,.0001,.5471;.4624,-.0001,-.7797;-1.7415,1.1639,-.1728;-1.7415,-1.164,-.1728;-3.0932,1.2004,.1365;-1.1193,2.0526,-.2968;-3.0932,-1.2003,.1365;-1.1194,-2.0526,-.2969;-3.7827,0,.2927;-3.5913,2.1628,.2552;-3.5914,-2.1628,.2552;-4.847,.0001,.5365;-1.0938,0,-.3256;2.2672,-1.2703,.109;2.8037,-2.1841,.424;2.2672,1.2704,.1088;2.8036,2.1843,.4236;.4435,-.0002,-2.0098; chk=14_H.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 14 14 16 11 12 12 12 1 12 1 12 1 1 1 14 12 1 12 1 1 12.0000000 14.0030740 14.0030740 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 2 2 0 3 0 0 0 1 0 1 0 1 1 1 2 0 1 0 1 1 3.6000000 4.5500000 4.5500000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "14_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 515 A 515 799 588 45 45 702.3521274231 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 -0.0113814424 0.000000 2.442406 0.000000 2.442406 2.597727 0.000000 1.210591 3.526522 3.526522 0.000000 2.796910 1.510672 1.510673 3.999559 0.000000 4.959406 2.816761 3.739186 6.131611 2.565235 0.000000 4.959509 3.739217 2.816854 6.131724 2.565245 2.327890 0.000000 6.270569 4.186524 4.874787 7.437625 3.862988 1.387102 2.740899 0.000000 4.689122 2.314494 4.002650 5.796419 2.635970 1.091881 3.278524 2.193232 0.000000 6.270654 4.874796 4.186608 7.437723 3.862995 2.740897 1.387103 2.400658 3.829557 0.000000 4.689314 4.002723 2.314651 5.796630 2.635983 3.278523 1.091882 3.829559 4.105224 2.193237 0.000000 6.843075 5.057791 5.057830 8.022217 4.378466 2.395375 2.395377 1.393043 3.413813 1.393043 3.413817 0.000000 6.994384 4.772546 5.832180 8.125359 4.709776 2.145436 3.830465 1.090243 2.535310 3.401905 4.917870 2.171577 0.000000 6.994524 5.832211 4.772660 8.125521 4.709787 3.830463 2.145436 3.401904 4.917868 1.090243 2.535317 2.171576 4.325616 0.000000 7.912248 6.114865 6.114907 9.082498 5.470146 3.391457 3.391459 2.162552 4.336258 2.162553 4.336263 1.091895 2.516643 2.516643 0.000000 4.194636 2.522943 2.522958 5.400230 1.621081 1.340786 1.340787 2.377418 2.052974 2.377418 2.052972 2.759098 3.354575 3.354575 3.850993 0.000000 1.504817 2.864617 1.267355 2.383249 2.379194 4.698323 4.020043 5.902401 4.761768 5.360971 3.499431 6.184557 6.791904 5.928046 7.239378 3.619189 0.000000 2.205566 3.958425 2.078767 2.614568 3.420626 5.676629 4.696388 6.805168 5.818855 5.985351 3.990958 6.940348 7.734391 6.397411 7.957178 4.530164 1.105512 0.000000 1.504817 1.267355 2.864616 2.383250 2.379193 4.019924 4.698391 5.360863 3.499219 5.902445 4.761906 6.184525 5.927886 6.791988 7.239341 3.619178 2.540621 3.510063 0.000000 2.205566 2.078768 3.958425 2.614568 3.420625 4.696252 5.676701 5.985217 3.990713 6.805211 5.819004 6.940302 6.397209 7.734481 7.957125 4.530151 3.510064 4.368377 1.105512 0.000000 3.461773 2.234045 2.234050 4.573509 1.230243 3.082864 3.082788 4.307669 3.096841 4.307612 3.096699 4.812697 5.107704 5.107617 5.871396 2.280283 3.070601 4.032838 3.070599 4.032832 0.000000 C8H8BN3O 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 0 164.91609999999997 AuxInfo=1/0/N:12,8,10,6,7,17,19,1,5,3,2,16,4/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1/rA:21nC3N2N2O1B4C3C3C3HC3HC3HHHNC3HC3HH/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s1s3;s17;s1s2;s19;s5;/rC:3.0639,0,-.2218;1.0615,-1.2988,.2966;1.0615,1.2989,.2964;4.2449,0,-.4879;.4451,.0001,.7604;-1.7457,-1.1639,.1078;-1.7458,1.164,.1079;-3.0907,-1.2004,-.2294;-1.1262,-2.0526,.2447;-3.0908,1.2003,-.2294;-1.1263,2.0526,.2449;-3.7768,-.0001,-.3998;-3.5862,-2.1629,-.3585;-3.5864,2.1628,-.3583;-4.8358,-.0001,-.6657;-1.1013,0,.2741;2.268,1.2703,-.0907;2.8109,2.1842,-.3945;2.2679,-1.2703,-.0906;2.8108,-2.1842,-.3942;.4007,.0001,1.9898; 2.4814908 0.4435540 0.3896705 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= 582 582 582 582 582 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -573.735389325622 -573.806584286122 -0.071194960500 -574.026400632908 -0.219816346787 -574.026927651629 -0.000527018721 -574.026953666101 -0.000026014472 -574.026970193788 -0.000016527687 -574.026970685243 -0.000000491455 -574.026970823559 -0.000000138315 -574.026970839716 -0.000000016157 -574.026970842026 -0.000000002310 -574.026970842412 -0.000000000386 -574.026970842509 -0.000000000098 -574.026970842505 0.000000000004 -574.026970843 13 5.711184039651e+02 -2.741990128033e+03 8.945040072448e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572159922 LenY= 1571813590 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. PT1868.600S Wed Sep 4 16:45:13 2024 -19.23976 -14.52449 -14.41002 -14.41001 -10.37074 -10.37073 -10.36442 -10.35438 -10.34157 -10.34155 -10.32037 -10.32036 -6.83721 -1.14474 -1.11884 -1.01298 -0.96981 -0.95654 -0.91313 -0.78284 -0.78238 -0.76583 -0.70284 -0.69334 -0.64602 -0.62336 -0.59909 -0.58502 -0.56702 -0.55950 -0.54850 -0.53448 -0.51605 -0.50626 -0.49544 -0.48497 -0.46266 -0.45231 -0.41111 -0.40109 -0.38616 -0.37616 -0.37358 -0.35084 -0.27845 -0.01883 -0.00703 0.00696 0.06743 0.10164 0.13440 0.13572 0.14669 0.15194 0.15749 0.16714 0.17209 0.17724 0.18853 0.19205 0.19294 0.21760 0.22336 0.22979 0.25095 0.25738 0.26036 0.27175 0.28005 0.28260 0.29843 0.30179 0.31316 0.31386 0.32847 0.32895 0.34035 0.34673 0.36236 0.36346 0.37936 0.39716 0.40268 0.40446 0.40954 0.41267 0.41815 0.43463 0.43580 0.43664 0.44521 0.45420 0.45670 0.46515 0.47599 0.47688 0.48419 0.48629 0.49048 0.50369 0.51446 0.51822 0.52324 0.54119 0.54408 0.55487 0.56241 0.56384 0.58635 0.58718 0.59488 0.61859 0.63143 0.63441 0.63703 0.65361 0.66227 0.66466 0.67382 0.67955 0.69587 0.69725 0.70899 0.71295 0.71925 0.72110 0.72922 0.73790 0.74254 0.78509 0.79550 0.80129 0.80509 0.80856 0.82686 0.83283 0.83398 0.84671 0.85214 0.86991 0.87501 0.90374 0.90513 0.91495 0.92757 0.94293 0.94978 0.98041 0.98179 0.98792 1.00371 1.01877 1.03280 1.04030 1.05185 1.05557 1.06672 1.07110 1.08213 1.09539 1.11752 1.12912 1.13246 1.15728 1.15846 1.16833 1.17638 1.18349 1.19446 1.21683 1.21713 1.25358 1.25369 1.27706 1.29051 1.29422 1.32011 1.32307 1.32391 1.34402 1.35409 1.35954 1.37313 1.38484 1.39784 1.40059 1.41302 1.41927 1.43388 1.44549 1.44848 1.46836 1.48949 1.50617 1.51134 1.51619 1.53678 1.53712 1.55596 1.55779 1.58430 1.59033 1.60943 1.61771 1.61780 1.64488 1.65538 1.65650 1.66784 1.67575 1.68826 1.69288 1.70514 1.71441 1.72249 1.73825 1.74475 1.74789 1.75897 1.79537 1.80291 1.81060 1.82211 1.83596 1.83943 1.84923 1.86165 1.87524 1.88207 1.91454 1.91768 1.95437 1.97156 1.98330 2.02749 2.03035 2.04288 2.07641 2.08114 2.09851 2.10537 2.12858 2.13927 2.17153 2.17467 2.19503 2.21587 2.23414 2.27212 2.30294 2.31654 2.35541 2.36903 2.37411 2.38954 2.39849 2.40423 2.41485 2.43157 2.44025 2.44590 2.44673 2.47796 2.50726 2.51858 2.52319 2.55206 2.55502 2.57554 2.61641 2.63976 2.65269 2.65851 2.66528 2.66605 2.69840 2.71486 2.72242 2.73775 2.75583 2.77901 2.79896 2.79969 2.82197 2.83999 2.84292 2.84893 2.86717 2.87287 2.88526 2.90740 2.95217 2.96102 2.96635 2.96960 2.97727 2.98727 3.00808 3.02147 3.02251 3.04522 3.06605 3.06754 3.07045 3.07374 3.08998 3.09948 3.11222 3.13153 3.13884 3.15460 3.16147 3.16615 3.17792 3.18692 3.18834 3.20837 3.21133 3.22886 3.23079 3.24302 3.25119 3.27162 3.27935 3.28938 3.29428 3.30441 3.31756 3.32041 3.35037 3.36029 3.37484 3.38485 3.40149 3.40994 3.42411 3.43434 3.44268 3.45567 3.47022 3.48339 3.49578 3.51655 3.53303 3.53579 3.55267 3.55893 3.57631 3.57741 3.58531 3.60211 3.62645 3.63804 3.64204 3.65692 3.68325 3.70570 3.70968 3.71593 3.71857 3.74696 3.74987 3.77962 3.82316 3.82826 3.83146 3.84280 3.85809 3.87023 3.87144 3.87557 3.87987 3.89006 3.90101 3.92733 3.93567 3.94865 3.96301 3.97086 3.97876 3.98888 3.99280 4.02115 4.02265 4.04900 4.04915 4.06893 4.08316 4.11260 4.13477 4.15953 4.16542 4.16928 4.20831 4.21030 4.21504 4.23019 4.24216 4.27737 4.27971 4.28667 4.30243 4.32995 4.35210 4.36170 4.36599 4.38480 4.40122 4.41667 4.41704 4.43320 4.45581 4.47486 4.47994 4.49872 4.53211 4.53572 4.59005 4.61265 4.61266 4.63906 4.65665 4.66735 4.68691 4.69689 4.75188 4.75598 4.77196 4.78228 4.79982 4.81108 4.84392 4.85592 4.87672 4.90148 4.90391 4.93951 4.95301 4.97536 4.97629 5.01361 5.02832 5.02855 5.06383 5.07305 5.08406 5.10404 5.10545 5.11583 5.14557 5.18934 5.20974 5.21746 5.22649 5.22887 5.26047 5.26328 5.27391 5.29610 5.31115 5.31480 5.32499 5.35627 5.36590 5.37595 5.38592 5.39129 5.41530 5.44144 5.47342 5.48521 5.49817 5.51215 5.55327 5.58587 5.67256 5.68007 5.70828 5.71742 5.73501 5.75130 5.77840 5.78421 5.80866 5.81600 5.93728 6.05252 6.05359 6.12531 6.18212 6.21337 6.22072 6.25802 6.28659 6.47678 6.58591 6.70758 6.79932 6.90801 6.95094 7.19642 7.21512 16.00132 23.01115 23.19228 23.21268 23.21963 23.22512 23.47676 23.48973 23.84584 32.53632 32.61767 32.98233 44.05455 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 C N N O B C C C H C H C H H H N C H C H H 0.278094 -0.282964 -0.282953 -0.322484 0.077694 0.060816 0.060815 -0.140462 0.146990 -0.140463 0.146986 -0.039828 0.135889 0.135889 0.140750 -0.034988 -0.077181 0.109053 -0.077172 0.109052 -0.003533 -0.00000 -8.4704 -0.0001 -1.1734 8.5513 -72.5718 -70.5223 -77.9727 -0.0001 3.8334 0.0006 1.1171 3.1667 -4.2838 -0.0001 3.8334 0.0006 -157.0322 -0.0018 -7.8821 -12.6816 0.0015 -1.1065 6.5035 0.0001 -6.5308 -0.0016 -3036.4603 -547.0034 -165.6505 0.0027 120.0198 -0.0028 0.0029 -12.6822 -0.0003 -498.9551 -523.8337 -128.7047 0.0016 -4.4953 0.0010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 BPR 2024-09-04T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-574.0269708 RMSD=7.016e-09 Dipole=-3.3413518,0.0000227,0.3924744 Quadrupole=0.946948,2.3543388,-3.3012868,-0.0000712,-2.764375,0.0002377 PG=C01 [X(C8H8B1N3O1)] 0 3.0602832723 0.0000797601 0.2564843648 0 1.0690187604 1.2988582403 -0.3033252185 0 1.0690631899 -1.2988689916 -0.3030872239 0 4.2354853753 0.0001258557 0.5470532188 0 0.4624112724 -0.0000588107 -0.7797420527 0 -1.7414771464 1.1639318251 -0.1727576264 0 -1.7415381909 -1.163958487 -0.1727599357 0 -3.0931699768 1.2003521708 0.1365180859 0 -1.1193000505 2.0525836969 -0.2968461078 0 -3.093234892 -1.2003057277 0.1365117549 0 -1.1194065183 -2.0526402604 -0.2968655864 0 -3.7826965461 0.0000413622 0.2926500745 0 -3.5913222243 2.1628444841 0.2551913661 0 -3.591440828 -2.1627713737 0.2551757032 0 -4.8470069214 0.0000699443 0.5365327838 0 -1.0937649686 -0.0000299397 -0.325630277 0 2.2672093534 -1.2702578813 0.1090001554 0 2.8037071385 -2.1840976688 0.4239992317 0 2.2671643301 1.2703627448 0.1087715651 0 2.8036343679 2.1842796081 0.4235943196 0 0.4434823731 -0.0001682016 -2.0098397454