Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 29 29 162 (5D, 7F) def2SVP 48 48 C1[X(C6H10BN)] C1[X(C6H10BN)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 96.8819 0 1 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1699,-1.2113,-.1707;-.5054,-.0001,-.3033;.1697,1.2112,-.1709;1.5377,1.2063,.0891;2.2253,.0001,.2195;1.5379,-1.2062,.0892;-.3755,-2.1542,-.2554;-.3758,2.154,-.2557;2.0686,2.1546,.193;3.2973,.0002,.4252;2.069,-2.1544,.1933;-1.9402,-.0002,-.5251;-2.2095,.8175,-1.0732;-2.8175,.0002,.84;-2.5622,-.963,1.472;-2.5623,.9639,1.4713;-2.2095,-.8183,-1.0727;-3.9661,.0001,.5694; /usr/local/CompChem/Gaussian/g16/g16 Output=NH2Ph_BH2_H.log chk=NH2Ph_BH2_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 12 12 12 12 12 12 1 1 1 1 1 14 1 11 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 2 1 3 1 1 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 2 6 7 3 12 4 8 5 9 6 10 11 13 14 17 15 16 18 1.393 1.3925 1.0925 1.393 1.4518 1.3925 1.0925 1.3945 1.0918 1.3945 1.0915 1.0918 1.0206 1.6228 1.0206 1.18 1.18 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 17 14 17 17 15 16 18 16 18 18 119.3921 120.0697 120.5315 120.8031 119.5725 119.5714 119.3922 120.0692 120.532 120.3242 119.5019 120.1736 119.7629 120.1184 120.1185 120.3242 119.5017 120.1739 110.0488 113.9388 110.0482 107.9909 106.5276 107.9924 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 17 17 17 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 3 12 3 12 5 11 5 11 4 8 4 8 13 14 17 13 14 17 5 9 5 9 6 10 6 10 1 11 1 11 15 16 18 15 16 18 15 16 18 -0.3929 -177.7335 178.676 1.3354 0.1803 -179.9896 -178.8843 0.9459 0.3918 -178.6748 177.7324 -1.3341 -149.8473 88.7032 -32.7479 32.7791 -88.6705 149.8784 -0.178 179.9901 178.8841 -0.9478 -0.0298 -179.8842 179.801 -0.0534 0.0287 -179.8003 179.883 0.054 -59.999 60.001 -179.999 177.4169 -62.5831 57.4169 62.5855 -177.4145 -57.4145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 170 A 162 A 270 170 342.0738570510 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01006 0.01720 0.02161 0.02166 0.02173 0.02174 0.02178 0.02181 0.02184 0.02185 0.03912 0.05295 0.06453 0.06640 0.06671 0.11953 0.13125 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.18229 0.21931 0.21999 0.22003 0.23472 0.24969 0.25328 0.26185 0.26209 0.34523 0.34523 0.34611 0.34611 0.34640 0.37871 0.42409 0.42459 0.44239 0.44246 0.46594 0.46710 0.46811 0.46884 -3.84120120e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.63098 2.63239 2.06439 2.63099 2.72738 2.63239 2.06439 2.63447 2.06302 2.63447 2.06277 2.06302 1.92808 3.13745 1.92808 2.31211 2.31212 2.31683 2.08540 2.09435 2.10334 2.10655 2.08777 2.08776 2.08540 2.09435 2.10334 2.09919 2.08621 2.09777 2.09051 2.09633 2.09633 2.09919 2.08621 2.09778 1.92536 2.01056 1.92536 1.86816 1.85907 1.86816 1.83392 1.83392 1.81374 1.98522 1.98664 1.98663 -0.01698 -3.10803 3.11005 0.01900 0.00660 -3.14002 -3.12036 0.01621 0.01699 -3.11003 3.10804 -0.01899 -2.62014 1.54603 -0.57099 0.57146 -1.54557 2.62060 -0.00661 3.14001 3.12034 -0.01622 -0.00359 -3.14020 3.13294 -0.00367 0.00359 -3.13294 3.14021 0.00367 -1.04974 1.04979 -3.14157 3.08569 -1.09797 0.99385 1.09802 -3.08564 -0.99381 -0.00002 -0.00002 0.00000 -0.00002 -0.00012 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00002 -0.00003 -0.00004 -0.00004 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00009 0.00005 -0.00002 0.00002 -0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00000 0.00005 -0.00005 -0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00007 -0.00001 0.00000 0.00007 -0.00018 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00059 -0.00006 -0.00058 -0.00058 -0.00066 0.00006 -0.00002 -0.00004 -0.00012 0.00006 0.00006 0.00006 -0.00002 -0.00004 0.00002 -0.00002 -0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00000 0.00054 -0.00039 0.00054 -0.00055 0.00043 -0.00055 0.00004 0.00004 0.00009 -0.00004 -0.00004 -0.00004 0.00013 0.00011 0.00014 0.00012 -0.00006 -0.00003 -0.00008 -0.00005 -0.00013 -0.00014 -0.00011 -0.00012 -0.00059 0.00001 0.00060 -0.00060 -0.00001 0.00058 0.00007 0.00003 0.00008 0.00005 -0.00000 0.00007 0.00003 0.00010 0.00000 -0.00003 -0.00007 -0.00010 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00010 -0.00004 0.00000 -0.00010 -0.00028 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00033 0.00033 0.00034 -0.00004 0.00003 0.00001 0.00008 -0.00004 -0.00004 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00027 0.00000 -0.00001 0.00033 -0.00001 0.00007 0.00007 -0.00005 -0.00001 -0.00003 -0.00003 0.00013 0.00016 0.00010 0.00013 0.00001 -0.00001 0.00004 0.00003 -0.00013 -0.00010 -0.00016 -0.00013 -0.00023 -0.00002 0.00018 -0.00020 0.00001 0.00021 -0.00001 0.00000 -0.00004 -0.00003 0.00015 -0.00004 0.00014 -0.00005 -0.00015 -0.00014 0.00004 0.00005 -0.00003 0.00002 -0.00000 0.00016 0.00021 0.00018 -0.00021 -0.00016 -0.00019 -0.00003 -0.00005 0.00000 -0.00003 -0.00046 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 0.00055 -0.00010 -0.00026 -0.00026 -0.00031 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00005 0.00002 -0.00006 0.00003 0.00003 0.00003 -0.00005 0.00002 0.00054 -0.00066 0.00054 -0.00056 0.00076 -0.00056 0.00010 0.00010 0.00004 -0.00005 -0.00007 -0.00007 0.00026 0.00027 0.00024 0.00025 -0.00005 -0.00004 -0.00003 -0.00002 -0.00026 -0.00024 -0.00027 -0.00025 -0.00081 -0.00002 0.00078 -0.00080 -0.00001 0.00079 0.00005 0.00004 0.00003 0.00002 0.00015 0.00003 0.00017 0.00004 -0.00015 -0.00017 -0.00003 -0.00004 -0.00002 0.00001 -0.00000 0.00016 0.00019 0.00017 -0.00019 -0.00016 -0.00018 2.63095 2.63234 2.06439 2.63096 2.72692 2.63234 2.06439 2.63447 2.06302 2.63446 2.06277 2.06302 1.92798 3.13800 1.92798 2.31186 2.31186 2.31652 2.08542 2.09436 2.10331 2.10652 2.08779 2.08778 2.08542 2.09436 2.10331 2.09922 2.08616 2.09780 2.09044 2.09637 2.09637 2.09922 2.08616 2.09780 1.92590 2.00990 1.92589 1.86760 1.85983 1.86760 1.83402 1.83402 1.81378 1.98517 1.98657 1.98656 -0.01672 -3.10776 3.11029 0.01925 0.00654 -3.14006 -3.12039 0.01619 0.01673 -3.11028 3.10777 -0.01924 -2.62095 1.54601 -0.57022 0.57065 -1.54558 2.62138 -0.00656 3.14005 3.12037 -0.01620 -0.00343 -3.14017 3.13311 -0.00363 0.00344 -3.13311 3.14017 0.00363 -1.04976 1.04981 -3.14157 3.08584 -1.09778 0.99403 1.09782 -3.08580 -0.99399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000024 0.001756 0.000544 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.879207e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 2 6 7 3 12 4 8 5 9 6 10 11 13 14 17 15 16 18 1.3923 1.393 1.0924 1.3923 1.4433 1.393 1.0924 1.3941 1.0917 1.3941 1.0916 1.0917 1.0203 1.6603 1.0203 1.2235 1.2235 1.226 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 17 14 17 17 15 16 18 16 18 18 119.4849 119.9975 120.5123 120.6967 119.6206 119.6198 119.4847 119.9972 120.5128 120.2747 119.5311 120.1936 119.7772 120.1111 120.1111 120.2745 119.5311 120.1937 110.315 115.1967 110.3148 107.0376 106.5166 107.0375 105.0757 105.0759 103.9199 113.7448 113.826 113.8256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 17 17 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 3 12 3 12 5 11 5 11 4 8 4 8 13 14 17 13 14 17 5 9 5 9 6 10 6 10 1 11 1 11 15 16 18 15 16 18 15 16 -0.9732 -178.077 178.1926 1.0888 0.378 -179.9098 -178.7834 0.9288 0.9735 -178.1919 178.0774 -1.088 -150.1227 88.5807 -32.7156 32.742 -88.5546 150.1491 -0.3787 179.9096 178.7823 -0.9294 -0.2055 -179.9202 179.5043 -0.2104 0.2058 -179.5044 179.9205 0.2103 -60.1456 60.1486 -179.9987 176.7967 -62.9091 56.9437 62.9118 -176.794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0095020523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1699,-1.2113,-.1707;-.5054,-.0001,-.3033;.1697,1.2112,-.1709;1.5377,1.2063,.0891;2.2253,.0001,.2195;1.5379,-1.2062,.0892;-.3755,-2.1542,-.2554;-.3758,2.154,-.2557;2.0686,2.1546,.193;3.2973,.0002,.4252;2.069,-2.1544,.1933;-1.9402,-.0002,-.5251;-2.2095,.8175,-1.0732;-2.8175,.0002,.84;-2.5622,-.963,1.472;-2.5623,.9639,1.4713;-2.2095,-.8183,-1.0727;-3.9661,.0001,.5694; 0.000000 1.393039 0.000000 2.422524 1.393046 0.000000 2.789904 2.404961 1.392533 0.000000 2.417614 2.780335 2.417613 1.394545 0.000000 1.392541 2.404961 2.789903 2.412526 1.394538 0.000000 1.092520 2.158538 3.410331 3.882293 3.410409 2.162991 0.000000 3.410325 2.158537 1.092519 2.162988 3.410411 3.882291 4.308209 0.000000 3.881645 3.393350 2.151377 1.091751 2.160360 3.404051 4.974004 2.485256 0.000000 3.406420 3.871832 3.406418 2.159563 1.091498 2.159557 4.312061 4.312063 2.490985 0.000000 2.151380 3.393346 3.881644 3.404054 2.160356 1.091751 2.485252 4.974001 4.309033 2.490982 0.000000 2.458576 1.451822 2.458568 3.732133 4.231547 3.732144 2.675949 2.675923 4.607552 5.322975 4.607563 0.000000 3.254527 2.040900 2.574851 3.942595 4.691185 4.414728 3.586565 2.411891 4.657668 5.765244 5.361100 1.020576 0.000000 3.378461 2.579370 3.378148 4.581136 5.080903 4.581379 3.435887 3.435318 5.379073 6.128873 5.379435 1.622784 2.167505 0.000000 3.197563 2.882582 3.858690 4.840227 5.041517 4.333834 3.030645 4.181030 5.727111 6.029696 4.949951 2.302698 3.126120 1.180000 0.000000 3.859090 2.882597 3.197120 4.333501 5.041543 4.840568 4.181693 3.029771 4.949427 6.029723 5.727606 2.302698 2.573042 1.180000 1.926932 0.000000 2.574725 2.040893 3.254617 4.414788 4.691177 3.942514 2.411666 3.586702 5.361195 5.765236 4.657544 1.020577 1.635776 2.167524 2.573079 3.126134 0.000000 4.372807 3.569037 4.372584 5.654879 6.201307 5.655063 4.267784 4.267360 6.418824 7.264805 6.419105 2.302698 2.540069 1.180000 1.926932 1.926932 2.540077 0.000000 C6H10BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.2357,-1.2113,-.1799;-.4378,-.0001,-.3211;.2355,1.2112,-.1801;1.6001,1.2063,.0973;2.286,.0001,.2365;1.6003,-1.2062,.0975;-.3085,-2.1542,-.2716;-.3088,2.154,-.2719;2.1296,2.1546,.208;3.3553,.0002,.4559;2.13,-2.1544,.2083;-1.8696,-.0002,-.5613;-2.132,.8174,-1.1128;-2.7644,.0002,.7925;-2.5171,-.963,1.4277;-2.5172,.9639,1.427;-2.1319,-.8183,-1.1122;-3.9094,.0001,.5073; 4.4485323 1.4849533 1.2300752 -14.53400 -10.36767 -10.32694 -10.32693 -10.32449 -10.32445 -10.32048 -6.77321 -1.07388 -0.96581 -0.86409 -0.85149 -0.73198 -0.71835 -0.64662 -0.64253 -0.61984 -0.58986 -0.55109 -0.54289 -0.52988 -0.48689 -0.46675 -0.45099 -0.44634 -0.35806 -0.35541 -0.34205 -0.33602 0.03882 0.04135 0.10940 0.13005 0.14563 0.18304 0.18463 0.20197 0.22093 0.22471 0.25531 0.26696 0.26869 0.29206 0.31578 0.34566 0.34942 0.36031 0.38059 0.40113 0.40730 0.42211 0.45053 0.47351 0.47668 0.48079 0.49714 0.50763 0.55469 0.55968 0.56460 0.60063 0.60773 0.61837 0.66358 0.67658 0.67699 0.70775 0.71622 0.73898 0.74134 0.74171 0.75968 0.78311 0.78746 0.79242 0.80858 0.81957 0.83461 0.83786 0.87665 0.90786 0.93166 0.95982 0.97450 0.99034 1.03652 1.11502 1.12628 1.12771 1.25962 1.27855 1.30581 1.30734 1.33373 1.33700 1.35705 1.36405 1.37587 1.41001 1.55783 1.57684 1.58687 1.62433 1.64034 1.64326 1.73128 1.73262 1.75277 1.80175 1.80877 1.81674 1.82009 1.82688 1.84293 1.84908 1.88542 1.89218 1.93544 1.94319 2.00842 2.01567 2.03459 2.04290 2.05351 2.06027 2.08067 2.14132 2.17593 2.19856 2.20805 2.21725 2.22173 2.27636 2.30582 2.36052 2.36156 2.37229 2.40730 2.40889 2.41346 2.45311 2.59428 2.62742 2.67173 2.68540 2.70848 2.71039 2.74332 2.78554 2.79556 2.79639 2.87028 2.91950 2.93933 2.97795 3.02708 3.07747 3.19748 3.26415 3.29356 3.48481 3.72446 1-A. 3.5623 -0.0014 -4.2850 5.5723 -58.9131 -44.1964 -53.4639 0.0037 12.9646 -0.0005 -6.7220 7.9947 -1.2728 0.0037 12.9646 -0.0005 79.9660 -0.0068 -16.1548 9.2247 -0.0095 -28.3055 2.1527 -0.0004 -7.1493 -0.0005 -1214.1136 -292.7662 -138.7224 0.0306 113.5696 0.0191 -0.0027 40.8741 -0.0010 -220.3589 -208.9636 -81.2543 -0.0006 22.3837 0.0004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1706,-1.21,-.1606;-.5056,-.0001,-.292;.1705,1.2099,-.1608;1.5417,1.206,.0846;2.2306,.0001,.2057;1.5419,-1.2059,.0848;-.3765,-2.1525,-.2364;-.3768,2.1523,-.2367;2.0728,2.1544,.1861;3.3049,.0002,.3993;2.0731,-2.1542,.1865;-1.9331,-.0002,-.5046;-2.2103,.8172,-1.0487;-2.8536,.0002,.8771;-2.5406,-1.0243,1.4683;-2.5407,1.025,1.4676;-2.2102,-.818,-1.0482;-4.0075,0,.4628; 0.000000 1.392256 0.000000 2.419879 1.392258 0.000000 2.788734 2.405816 1.392999 0.000000 2.417031 2.781109 2.417033 1.394102 0.000000 1.393001 2.405819 2.788737 2.411938 1.394100 0.000000 1.092429 2.156989 3.407429 3.880990 3.409703 2.163125 0.000000 3.407425 2.156987 1.092428 2.163128 3.409707 3.880992 4.304827 0.000000 3.880416 3.393932 2.152069 1.091705 2.160136 3.403503 4.972619 2.485817 0.000000 3.406104 3.872680 3.406105 2.159148 1.091572 2.159146 4.311676 4.311679 2.490767 0.000000 2.152071 3.393933 3.880419 3.403504 2.160135 1.091705 2.485812 4.972621 4.308577 2.490767 0.000000 2.451062 1.443268 2.451054 3.725111 4.223890 3.725119 2.669743 2.669723 4.600771 5.315424 4.600781 0.000000 3.250696 2.036301 2.571092 3.938604 4.686425 4.410914 3.583575 2.409061 4.653784 5.760293 5.357451 1.020298 0.000000 3.418649 2.622932 3.418397 4.626079 5.128339 4.626265 3.465546 3.465092 5.421039 6.176988 5.421321 1.660267 2.188643 0.000000 3.168312 2.878973 3.872318 4.853199 5.040581 4.314296 2.976927 4.204711 5.747266 6.030052 4.919936 2.304384 3.136160 1.223518 0.000000 3.872655 2.879000 3.167973 4.314066 5.040625 4.853481 4.205249 2.976235 4.919553 6.030099 5.747671 2.304386 2.546457 1.223519 2.049286 0.000000 2.570990 2.036299 3.250770 4.410964 4.686421 3.938540 2.408873 3.583691 5.357527 5.760289 4.653687 1.020297 1.635212 2.188641 2.546472 3.136160 0.000000 4.394231 3.582295 4.394076 5.691294 6.243389 5.691415 4.278596 4.278302 6.456636 7.312646 6.456824 2.288873 2.486467 1.226014 2.052324 2.052320 2.486450 0.000000 C6H10BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.2379,-1.21,-.1739;-.4358,-.0001,-.3177;.2377,1.2099,-.174;1.6042,1.206,.0964;2.2908,.0001,.2302;1.6044,-1.2059,.0966;-.3077,-2.1525,-.2598;-.308,2.1523,-.26;2.1334,2.1544,.2077;3.3613,.0002,.4434;2.1337,-2.1542,.208;-1.8592,-.0002,-.5565;-2.1263,.8173,-1.1056;-2.8049,.0002,.8081;-2.5027,-1.0243,1.4049;-2.5028,1.025,1.4043;-2.1263,-.818,-1.1051;-3.951,0,.3727; 4.4521338 1.4740990 1.2215560 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= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. 1 1.40151900e+00 -5.31925849e-04 -1.68583377e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 1 1 1 1 1 7 1 5 1 1 1 1 -0.001238120 0.001180593 0.000028643 -0.001756022 0.000001969 -0.001382420 -0.001242113 -0.001181624 0.000031561 0.000743252 -0.000168593 -0.000114814 -0.000663612 0.000001970 -0.000178180 0.000738591 0.000165548 -0.000111233 -0.000035440 0.000134039 0.000209049 -0.000035699 -0.000134032 0.000208819 -0.000016368 -0.000032002 0.000067378 0.000020540 0.000000001 0.000008686 -0.000015817 0.000031862 0.000066842 0.005436500 -0.000000650 -0.000676928 -0.000265949 -0.000020360 0.000176123 -0.001981303 -0.000000337 0.003859304 0.009788907 -0.019285762 0.005644837 0.009787115 0.019291148 0.005630921 -0.000266784 0.000021674 0.000177769 -0.018997677 -0.000005446 -0.013646358 0.019291148 0.005457065 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -313.930302394854 -313.930312679668 -0.000010284814 -313.930313316205 -0.000000636537 -313.930313406578 -0.000000090373 -313.930313418670 -0.000000012092 -313.930313420121 -0.000000001451 -313.930313420259 -0.000000000138 -313.930313420281 -0.000000000022 -313.930313420284 -0.000000000003 -313.930313420 9 3.102669608851e+02 -1.407455679223e+03 4.418401820288e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572801762 LenY= 1572772421 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) PT496.500S 2025-06-18T10:06:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H N H B H H H H -0.003671 0.022100 -0.003661 -0.028117 -0.003758 -0.028116 0.020918 0.020931 0.033810 0.031314 0.033808 0.004165 0.170484 -0.216223 -0.073065 -0.073068 0.170469 -0.078320 -0.00000 -14.53009 -10.36589 -10.32580 -10.32579 -10.32380 -10.32375 -10.31957 -6.79451 -1.07198 -0.96471 -0.86321 -0.85047 -0.73143 -0.71762 -0.64601 -0.64024 -0.61508 -0.58957 -0.54964 -0.54238 -0.52890 -0.48454 -0.46555 -0.45025 -0.43678 -0.35976 -0.35851 -0.34655 -0.33800 0.03935 0.04228 0.11010 0.13085 0.14673 0.18334 0.18534 0.19845 0.21958 0.22395 0.24522 0.25926 0.26051 0.29564 0.30547 0.34123 0.35032 0.35807 0.38193 0.40125 0.40712 0.42374 0.44953 0.47320 0.47353 0.48096 0.49397 0.50579 0.55502 0.55913 0.56472 0.59510 0.60719 0.61882 0.66113 0.67432 0.67545 0.70865 0.71405 0.73428 0.73967 0.74483 0.76074 0.78219 0.78700 0.78891 0.80813 0.81835 0.82568 0.83709 0.87554 0.87799 0.90877 0.94139 0.95407 0.99134 1.03987 1.11724 1.12971 1.13740 1.25898 1.28593 1.30733 1.30881 1.33372 1.33793 1.35580 1.36591 1.38109 1.42014 1.53217 1.54051 1.57056 1.58177 1.58604 1.60846 1.73050 1.73490 1.75143 1.80309 1.80976 1.81767 1.81831 1.82894 1.84691 1.84960 1.89105 1.89419 1.92589 1.94807 1.95938 2.00742 2.01115 2.03308 2.04398 2.05482 2.08037 2.14174 2.17623 2.19635 2.20894 2.21142 2.22445 2.24759 2.28394 2.31292 2.35850 2.37229 2.38208 2.38707 2.41305 2.45309 2.59529 2.60851 2.62106 2.67274 2.67313 2.67659 2.69884 2.71865 2.79511 2.79614 2.84975 2.91804 2.94065 2.97882 3.02651 3.07985 3.19841 3.27087 3.29525 3.49279 3.72754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H N H B H H H H -0.008100 0.025686 -0.008097 -0.026998 -0.004965 -0.026998 0.020044 0.020053 0.033269 0.030821 0.033267 -0.009228 0.169152 -0.147100 -0.086699 -0.086701 0.169139 -0.096545 -0.00000 1.37132342e+00 -3.97907930e-04 -1.61343021e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4856 -0.0010 -4.1009 5.3821 -59.0984 -44.4834 -53.5883 0.0028 12.4474 -0.0004 -6.7084 7.9066 -1.1982 0.0028 12.4474 -0.0004 82.0010 -0.0054 -16.3478 9.9059 -0.0071 -27.2257 2.5107 -0.0003 -7.2081 -0.0004 -1236.9490 -295.1887 -139.0014 0.0228 110.6597 0.0150 -0.0021 41.4994 -0.0009 -224.3974 -211.6908 -81.8285 -0.0004 22.8113 0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(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 -313.9303134 5.809E-9 4.687E-5 -4.6463982,5.8783642,-1.231966,0.0022573,9.3232671,-0.0004687 C01 [X(C6H10B1N1)] 1.3414731 -0.0004391 -1.6383329 0.000005719 0.000013873 -0.000001894 -0.000112308 0.000000095 0.000062635 0.000005784 -0.000013980 -0.000002062 -0.000016432 -0.000009349 -0.000001348 0.000008376 -0.000000024 0.000005478 -0.000016444 0.000009404 -0.000001346 0.000002784 -0.000001933 -0.000004369 0.000002816 0.000001970 -0.000004392 -0.000004165 0.000001505 -0.000002426 -0.000000308 -0.000000014 0.000001267 -0.000004181 -0.000001530 -0.000002432 0.000159736 -0.000000150 -0.000235180 -0.000021526 0.000004100 0.000077431 0.000014324 0.000000023 0.000008693 -0.000022618 0.000036175 -0.000005581 -0.000022562 -0.000036197 -0.000005573 -0.000021487 -0.000003967 0.000077215 0.000042491 -0.000000002 0.000033883 96.8819 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1706,-1.21,-.1606;-.5056,-.0001,-.292;.1705,1.2099,-.1608;1.5417,1.206,.0846;2.2306,.0001,.2057;1.5419,-1.2059,.0848;-.3765,-2.1525,-.2364;-.3768,2.1523,-.2367;2.0728,2.1544,.1861;3.3049,.0002,.3993;2.0731,-2.1542,.1865;-1.9331,-.0002,-.5046;-2.2103,.8172,-1.0487;-2.8536,.0002,.8771;-2.5406,-1.0243,1.4683;-2.5407,1.025,1.4676;-2.2102,-.818,-1.0482;-4.0075,0,.4628; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 48 C1[X(C6H10BN)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1706,-1.21,-.1606;-.5056,-.0001,-.292;.1705,1.2099,-.1608;1.5417,1.206,.0846;2.2306,.0001,.2057;1.5419,-1.2059,.0848;-.3765,-2.1525,-.2364;-.3768,2.1523,-.2367;2.0728,2.1544,.1861;3.3049,.0002,.3993;2.0731,-2.1542,.1865;-1.9331,-.0002,-.5046;-2.2103,.8172,-1.0487;-2.8536,.0002,.8771;-2.5406,-1.0243,1.4683;-2.5407,1.025,1.4676;-2.2102,-.818,-1.0482;-4.0075,0,.4628; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 1 1 1 1 1 14 1 11 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 2 1 3 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NH2Ph_BH2_H.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 2 6 7 3 12 4 8 5 9 6 10 11 13 14 17 15 16 18 1.3923 1.393 1.0924 1.3923 1.4433 1.393 1.0924 1.3941 1.0917 1.3941 1.0916 1.0917 1.0203 1.6603 1.0203 1.2235 1.2235 1.226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 17 14 17 17 15 16 18 16 18 18 119.4849 119.9975 120.5123 120.6967 119.6206 119.6198 119.4847 119.9972 120.5128 120.2747 119.5311 120.1936 119.7772 120.1111 120.1111 120.2745 119.5311 120.1937 110.315 115.1967 110.3148 107.0376 106.5166 107.0375 105.0757 105.0759 103.9199 113.7448 113.826 113.8256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 17 17 17 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 3 12 3 12 5 11 5 11 4 8 4 8 13 14 17 13 14 17 5 9 5 9 6 10 6 10 1 11 1 11 15 16 18 15 16 18 15 16 18 -0.9732 -178.077 178.1926 1.0888 0.378 -179.9098 -178.7834 0.9288 0.9735 -178.1919 178.0774 -1.088 -150.1227 88.5807 -32.7156 32.742 -88.5546 150.1491 -0.3787 179.9096 178.7823 -0.9294 -0.2055 -179.9202 179.5043 -0.2104 0.2058 -179.5044 179.9205 0.2103 -60.1456 60.1486 -179.9987 176.7967 -62.9091 56.9437 62.9118 -176.794 -56.9413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00246 0.01787 0.01795 0.01892 0.02107 0.02367 0.02559 0.02755 0.02875 0.03024 0.03052 0.03840 0.03960 0.04206 0.05692 0.08873 0.09078 0.11051 0.11480 0.11687 0.12233 0.12374 0.12561 0.14832 0.15967 0.18588 0.19134 0.19318 0.19764 0.21812 0.21928 0.22087 0.22504 0.30429 0.36158 0.36256 0.36516 0.36554 0.36740 0.37126 0.43538 0.44879 0.45445 0.45502 0.49940 0.50078 0.53570 Angle between quadratic step and forces= 42.49 degrees. 1 2 0.00069445 0.00000034 0.00000030 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.63098 2.63239 2.06439 2.63099 2.72738 2.63239 2.06439 2.63447 2.06302 2.63447 2.06277 2.06302 1.92808 3.13745 1.92808 2.31211 2.31212 2.31683 2.08540 2.09435 2.10334 2.10655 2.08777 2.08776 2.08540 2.09435 2.10334 2.09919 2.08621 2.09777 2.09051 2.09633 2.09633 2.09919 2.08621 2.09778 1.92536 2.01056 1.92536 1.86816 1.85907 1.86816 1.83392 1.83392 1.81374 1.98522 1.98664 1.98663 -0.01698 -3.10803 3.11005 0.01900 0.00660 -3.14002 -3.12036 0.01621 0.01699 -3.11003 3.10804 -0.01899 -2.62014 1.54603 -0.57099 0.57146 -1.54557 2.62060 -0.00661 3.14001 3.12034 -0.01622 -0.00359 -3.14020 3.13294 -0.00367 0.00359 -3.13294 3.14021 0.00367 -1.04974 1.04979 -3.14157 3.08569 -1.09797 0.99385 1.09802 -3.08564 -0.99381 -0.00002 -0.00002 0.00000 -0.00002 -0.00012 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00002 -0.00003 -0.00004 -0.00004 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00009 0.00005 -0.00002 0.00002 -0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00000 0.00005 -0.00005 -0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00047 -0.00004 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 0.00045 -0.00012 -0.00019 -0.00019 -0.00022 0.00003 0.00002 -0.00005 -0.00006 0.00002 0.00004 0.00004 0.00002 -0.00006 0.00004 -0.00006 0.00003 -0.00007 0.00004 0.00004 0.00004 -0.00006 0.00003 0.00067 -0.00089 0.00067 -0.00065 0.00091 -0.00065 0.00013 0.00013 0.00013 -0.00008 -0.00012 -0.00011 0.00030 0.00028 0.00028 0.00027 -0.00007 -0.00004 -0.00006 -0.00003 -0.00030 -0.00030 -0.00029 -0.00028 -0.00122 -0.00025 0.00072 -0.00123 -0.00026 0.00070 0.00008 0.00005 0.00008 0.00005 0.00014 0.00006 0.00017 0.00009 -0.00014 -0.00017 -0.00006 -0.00009 -0.00004 -0.00001 -0.00002 0.00017 0.00021 0.00020 -0.00026 -0.00023 -0.00024 -0.00002 -0.00004 0.00000 -0.00002 -0.00047 -0.00004 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 0.00045 -0.00012 -0.00019 -0.00019 -0.00022 0.00003 0.00002 -0.00005 -0.00006 0.00002 0.00004 0.00004 0.00002 -0.00006 0.00004 -0.00006 0.00003 -0.00007 0.00004 0.00004 0.00004 -0.00006 0.00003 0.00067 -0.00089 0.00067 -0.00065 0.00091 -0.00064 0.00013 0.00013 0.00013 -0.00008 -0.00012 -0.00011 0.00030 0.00028 0.00028 0.00027 -0.00007 -0.00004 -0.00006 -0.00003 -0.00030 -0.00030 -0.00029 -0.00028 -0.00122 -0.00025 0.00072 -0.00123 -0.00026 0.00070 0.00008 0.00005 0.00008 0.00005 0.00014 0.00006 0.00017 0.00009 -0.00014 -0.00017 -0.00006 -0.00009 -0.00004 -0.00001 -0.00002 0.00017 0.00021 0.00019 -0.00026 -0.00023 -0.00024 2.63097 2.63235 2.06439 2.63097 2.72691 2.63235 2.06439 2.63446 2.06302 2.63446 2.06277 2.06302 1.92796 3.13790 1.92796 2.31192 2.31192 2.31661 2.08544 2.09437 2.10329 2.10649 2.08780 2.08780 2.08544 2.09437 2.10329 2.09922 2.08615 2.09780 2.09043 2.09637 2.09637 2.09922 2.08615 2.09780 1.92603 2.00968 1.92603 1.86751 1.85997 1.86751 1.83405 1.83405 1.81387 1.98514 1.98652 1.98652 -0.01669 -3.10775 3.11033 0.01927 0.00653 -3.14006 -3.12042 0.01618 0.01669 -3.11033 3.10775 -0.01927 -2.62135 1.54578 -0.57028 0.57022 -1.54583 2.62130 -0.00653 3.14006 3.12042 -0.01618 -0.00345 -3.14014 3.13311 -0.00358 0.00345 -3.13311 3.14014 0.00358 -1.04978 1.04978 3.14159 3.08586 -1.09776 0.99405 1.09776 -3.08586 -0.99405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000024 0.002255 0.000695 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.532545e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 170 A 162 A 162 270 170 29 29 341.4278558153 18 18 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0096329268 0.000000 1.392256 0.000000 2.419879 1.392258 0.000000 2.788734 2.405816 1.392999 0.000000 2.417031 2.781109 2.417033 1.394102 0.000000 1.393001 2.405819 2.788737 2.411938 1.394100 0.000000 1.092429 2.156989 3.407429 3.880990 3.409703 2.163125 0.000000 3.407425 2.156987 1.092428 2.163128 3.409707 3.880992 4.304827 0.000000 3.880416 3.393932 2.152069 1.091705 2.160136 3.403503 4.972619 2.485817 0.000000 3.406104 3.872680 3.406105 2.159148 1.091572 2.159146 4.311676 4.311679 2.490767 0.000000 2.152071 3.393933 3.880419 3.403504 2.160135 1.091705 2.485812 4.972621 4.308577 2.490767 0.000000 2.451062 1.443268 2.451054 3.725111 4.223890 3.725119 2.669743 2.669723 4.600771 5.315424 4.600781 0.000000 3.250696 2.036301 2.571092 3.938604 4.686425 4.410914 3.583575 2.409061 4.653784 5.760293 5.357451 1.020298 0.000000 3.418649 2.622932 3.418397 4.626079 5.128339 4.626265 3.465546 3.465092 5.421039 6.176988 5.421321 1.660267 2.188643 0.000000 3.168312 2.878973 3.872318 4.853199 5.040581 4.314296 2.976927 4.204711 5.747266 6.030052 4.919936 2.304384 3.136160 1.223518 0.000000 3.872655 2.879000 3.167973 4.314066 5.040625 4.853481 4.205249 2.976235 4.919553 6.030099 5.747671 2.304386 2.546457 1.223519 2.049286 0.000000 2.570990 2.036299 3.250770 4.410964 4.686421 3.938540 2.408873 3.583691 5.357527 5.760289 4.653687 1.020297 1.635212 2.188641 2.546472 3.136160 0.000000 4.394231 3.582295 4.394076 5.691294 6.243389 5.691415 4.278596 4.278302 6.456636 7.312646 6.456824 2.288873 2.486467 1.226014 2.052324 2.052320 2.486450 0.000000 C6H10BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.2379,-1.21,-.1739;-.4358,-.0001,-.3177;.2377,1.2099,-.174;1.6042,1.206,.0964;2.2908,.0001,.2302;1.6044,-1.2059,.0966;-.3077,-2.1525,-.2598;-.308,2.1523,-.26;2.1334,2.1544,.2077;3.3613,.0002,.4434;2.1337,-2.1542,.208;-1.8592,-.0002,-.5565;-2.1263,.8173,-1.1056;-2.8049,.0002,.8081;-2.5027,-1.0243,1.4049;-2.5028,1.025,1.4043;-2.1263,-.818,-1.1051;-3.951,0,.3727; 4.4521338 1.4740990 1.2215560 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= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -313.930313420284 -313.930313420 1 3.102669600474e+02 -1.407455682087e+03 4.418401857307e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572801762 LenY= 1572772421 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5379 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=188447039. 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= 13203 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.77D-15 1.75D-09 XBig12= 5.05D+01 3.81D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.77D-15 1.75D-09 XBig12= 4.64D+00 5.11D-01. 54 vectors produced by pass 2 Test12= 6.77D-15 1.75D-09 XBig12= 6.42D-02 4.75D-02. 54 vectors produced by pass 3 Test12= 6.77D-15 1.75D-09 XBig12= 5.72D-04 4.75D-03. 54 vectors produced by pass 4 Test12= 6.77D-15 1.75D-09 XBig12= 2.97D-06 3.32D-04. 54 vectors produced by pass 5 Test12= 6.77D-15 1.75D-09 XBig12= 1.51D-08 1.89D-05. 36 vectors produced by pass 6 Test12= 6.77D-15 1.75D-09 XBig12= 6.85D-11 1.26D-06. 10 vectors produced by pass 7 Test12= 6.77D-15 1.75D-09 XBig12= 2.51D-13 7.66D-08. 3 vectors produced by pass 8 Test12= 6.77D-15 1.75D-09 XBig12= 9.47D-16 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 373 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.660 0.001 90.506 7.587 -0.002 49.980 109.976 0.001 108.170 11.116 -0.003 58.539 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT447.700S 2025-06-18T10:07:20.000 -14.53009 -10.36589 -10.32580 -10.32579 -10.32380 -10.32375 -10.31957 -6.79451 -1.07198 -0.96471 -0.86321 -0.85047 -0.73143 -0.71762 -0.64601 -0.64024 -0.61508 -0.58957 -0.54964 -0.54238 -0.52890 -0.48454 -0.46555 -0.45025 -0.43678 -0.35976 -0.35851 -0.34655 -0.33800 0.03935 0.04228 0.11010 0.13085 0.14673 0.18334 0.18534 0.19845 0.21958 0.22395 0.24522 0.25926 0.26051 0.29564 0.30547 0.34123 0.35032 0.35807 0.38193 0.40125 0.40712 0.42374 0.44953 0.47320 0.47353 0.48096 0.49397 0.50579 0.55502 0.55913 0.56472 0.59510 0.60719 0.61882 0.66113 0.67432 0.67545 0.70865 0.71405 0.73428 0.73967 0.74483 0.76074 0.78219 0.78700 0.78891 0.80813 0.81835 0.82568 0.83709 0.87554 0.87799 0.90877 0.94139 0.95407 0.99134 1.03987 1.11724 1.12971 1.13740 1.25898 1.28593 1.30733 1.30881 1.33372 1.33793 1.35580 1.36591 1.38109 1.42014 1.53217 1.54051 1.57056 1.58177 1.58604 1.60846 1.73050 1.73490 1.75143 1.80309 1.80976 1.81767 1.81831 1.82894 1.84691 1.84960 1.89105 1.89419 1.92589 1.94808 1.95938 2.00742 2.01115 2.03308 2.04398 2.05482 2.08037 2.14174 2.17623 2.19635 2.20894 2.21142 2.22445 2.24759 2.28394 2.31292 2.35850 2.37229 2.38208 2.38707 2.41305 2.45309 2.59529 2.60851 2.62106 2.67274 2.67313 2.67659 2.69884 2.71865 2.79511 2.79614 2.84975 2.91804 2.94065 2.97882 3.02651 3.07985 3.19841 3.27087 3.29525 3.49279 3.72754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H N H B H H H H -0.008100 0.025686 -0.008097 -0.026998 -0.004965 -0.026998 0.020044 0.020053 0.033269 0.030821 0.033267 -0.009228 0.169152 -0.147100 -0.086699 -0.086701 0.169139 -0.096545 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 14 C C C C C C N B 0.011944 0.025686 0.011957 0.006270 0.025856 0.006269 0.329062 -0.417044 -0.00000 1.37132293e+00 -3.97908338e-04 -1.61343003e+00 1.07660411e+02 6.32004499e-04 9.05064973e+01 7.58743641e+00 -2.13956448e-03 4.99798032e+01 -6.5542 -0.0007 -0.0003 0.0005 4.0474 12.0176 28.1511 138.7611 196.5126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5552 138.7611 196.5056 289.5883 379.4205 421.2703 498.0708 549.7059 635.4213 650.7844 663.3099 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405.36544 1224.30125 1477.41174 0.99999 -0.0 0.00338 0.0 1.0 -0.0 -0.00338 0.0 0.99999 asymmetric 1 0.21367 0.07075 0.05863 4.45213 1.47410 1.22156 400097.5 39.65 199.65 282.73 416.65 545.90 606.11 716.61 790.90 914.23 936.33 954.35 1033.37 1122.09 1177.95 1233.96 1329.33 1392.47 1448.54 1463.45 1472.49 1491.38 1527.95 1599.84 1673.66 1679.57 1682.42 1694.03 1715.81 1723.80 1733.67 1843.73 1955.76 1993.08 2185.54 2232.96 2349.16 2445.37 2453.80 3507.85 3619.38 3639.04 4611.88 4615.36 4628.62 4640.00 4654.17 5080.48 5186.25 0.152389 0.159983 0.160927 0.119724 -313.777924 -313.770331 -313.769387 -313.810589 100.391 29.230 86.717 0.000 0.000 0.000 0.889 2.981 39.922 0.889 2.981 28.085 98.613 23.268 18.710 1 0.593 1.984 5.998 2 0.614 1.915 2.821 3 0.636 1.845 2.166 4 0.686 1.693 1.476 5 0.749 1.514 1.041 6 0.784 1.424 0.888 7 0.854 1.254 0.663 8 0.905 1.140 0.545 0.852362e-55 -55.069376 -126.801925 0.105845e+16 15.024672 34.595586 0.638379e-68 -68.194921 -157.024609 1 0.751482e+01 0.875919 2.016877 2 0.146585e+01 0.166090 0.382436 3 0.101605e+01 0.006915 0.015922 4 0.660510e+00 -0.180121 -0.414743 5 0.476723e+00 -0.321734 -0.740819 6 0.416404e+00 -0.380485 -0.876100 7 0.330543e+00 -0.480771 -1.107017 8 0.285565e+00 -0.544296 -1.253287 0.792733e+02 1.899127 4.372901 1 0.803144e+01 0.904793 2.083363 2 0.204878e+01 0.311495 0.717245 3 0.163241e+01 0.212830 0.490058 4 0.132842e+01 0.123334 0.283987 5 0.119084e+01 0.075855 0.174662 6 0.115069e+01 0.060957 0.140358 7 0.109938e+01 0.041149 0.094748 8 0.107580e+01 0.031732 0.073066 0.100000e+01 0.000000 0.000000 0.435593e+08 7.639081 17.589634 0.306524e+06 5.486464 12.633050 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4856 -0.0010 -4.1009 5.3821 -59.0984 -44.4834 -53.5883 0.0028 12.4474 -0.0004 -6.7084 7.9066 -1.1982 0.0028 12.4474 -0.0004 82.0010 -0.0054 -16.3478 9.9059 -0.0071 -27.2257 2.5107 -0.0003 -7.2081 -0.0004 -1236.9491 -295.1887 -139.0014 0.0228 110.6597 0.0150 -0.0021 41.4994 -0.0009 -224.3974 -211.6908 -81.8285 -0.0004 22.8113 0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(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 -313.9303134 2.41E-9 4.687E-5 0.1523891 0.1599825 -313.7703309 -313.7693867 -313.810589 -4.6463992,5.8783643,-1.2319652,0.0022573,9.3232675,-0.0004687 C01 [X(C6H10B1N1)] 1.3414726 -0.0004391 -1.6383328 -0.1546028 0.0461886 0.0033397 0.1262613 -0.0146969 0.0100823 -0.0404431 -0.0203746 -0.0912508 0.9138253 0.0000073 -0.0083501 0.000087 0.0585775 -0.0000165 0.1440777 -0.0000111 -0.0404064 -0.1545703 -0.0461982 0.0033298 -0.1263004 -0.0147343 -0.0100838 -0.0404315 0.0203713 -0.0912427 0.0246183 0.0413926 0.0204047 0.0661507 0.088265 0.0110882 0.0242291 0.0167845 -0.1015686 0.0404319 0.0000124 0.0397489 0.0000195 -0.1163648 0.0000028 0.0352167 0.0000015 -0.1045171 0.0246166 -0.041392 0.0204158 -0.066157 0.0882342 -0.0111206 0.0242328 -0.0168054 -0.1015619 0.0344349 -0.0726148 -0.027153 -0.0668208 0.0124346 -0.0094446 -0.0237853 -0.0062734 0.118089 0.0344443 0.0725978 -0.027167 0.066813 0.0124788 0.0094534 -0.0237984 0.0062786 0.1180882 0.0390048 -0.0524525 -0.0111958 -0.0602196 -0.0266062 -0.0092992 -0.0167906 -0.0106284 0.1184882 -0.0620085 -0.0000121 -0.0313095 -0.0000123 0.0751276 0.0000013 -0.0344877 0.0000015 0.1197717 0.0389887 0.0524607 -0.011206 0.0602265 -0.0265887 0.0093223 -0.0168028 0.010651 0.1184862 -0.9733358 0.0000381 0.1770013 0.0001395 -0.151733 -0.0000953 0.4762842 -0.0000838 -0.4565975 0.1880859 -0.0511085 0.0295461 -0.03528 0.1683009 0.0050225 -0.0358144 0.0136397 0.186673 0.6776422 -0.0000264 -0.1277992 -0.0001124 0.3644644 0.0000648 -0.4503636 0.0000588 0.6083614 -0.1850449 0.1069372 -0.0206587 0.0390605 -0.3003804 0.1308407 0.0657453 0.0546012 -0.1846592 -0.1850434 -0.1069361 -0.0205722 -0.0390311 -0.300517 -0.1307587 0.0657782 -0.0545214 -0.1845429 0.188097 0.0511335 0.029525 0.0352352 0.1682842 -0.0050189 -0.0358194 -0.0136444 0.1866758 -0.4895842 -0.0000274 -0.0378997 -0.0000594 -0.084546 -0.0000407 -0.1170271 -0.0000455 -0.2182865 107.9195036|0.0008931|90.5064971|6.5236047|-0.0033375|49.7207103 0.000005683 0.000013913 -0.000001903 -0.000112352 0.000000095 0.000062623 0.000005748 -0.000014020 -0.000002070 -0.000016429 -0.000009356 -0.000001348 0.000008391 -0.000000023 0.000005478 -0.000016441 0.000009410 -0.000001346 0.000002784 -0.000001934 -0.000004366 0.000002816 0.000001971 -0.000004389 -0.000004159 0.000001513 -0.000002425 -0.000000301 -0.000000014 0.000001267 -0.000004175 -0.000001539 -0.000002431 0.000159774 -0.000000150 -0.000235183 -0.000021513 0.000004066 0.000077450 0.000014337 0.000000023 0.000008692 -0.000022623 0.000036194 -0.000005589 -0.000022567 -0.000036216 -0.000005582 -0.000021473 -0.000003933 0.000077234 0.000042499 -0.000000002 0.000033888 96.8819 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1706,-1.21,-.1606;-.5056,-.0001,-.292;.1705,1.2099,-.1608;1.5417,1.206,.0846;2.2306,.0001,.2057;1.5419,-1.2059,.0848;-.3765,-2.1525,-.2364;-.3768,2.1523,-.2367;2.0728,2.1544,.1861;3.3049,.0002,.3993;2.0731,-2.1542,.1865;-1.9331,-.0002,-.5046;-2.2103,.8172,-1.0487;-2.8536,.0002,.8771;-2.5406,-1.0243,1.4683;-2.5407,1.025,1.4676;-2.2102,-.818,-1.0482;-4.0075,0,.4628; Gaussian 16 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 C1[X(C6H10BN)] RwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.1706,-1.21,-.1606;-.5056,-.0001,-.292;.1705,1.2099,-.1608;1.5417,1.206,.0846;2.2306,.0001,.2057;1.5419,-1.2059,.0848;-.3765,-2.1525,-.2364;-.3768,2.1523,-.2367;2.0728,2.1544,.1861;3.3049,.0002,.3993;2.0731,-2.1542,.1865;-1.9331,-.0002,-.5046;-2.2103,.8172,-1.0487;-2.8536,.0002,.8771;-2.5406,-1.0243,1.4683;-2.5407,1.025,1.4676;-2.2102,-.818,-1.0482;-4.0075,0,.4628; chk=NH2Ph_BH2_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 12 12 12 12 12 12 1 1 1 1 1 14 1 11 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 2 1 3 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NH2Ph_BH2_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 438 A 388 A 388 578 438 29 29 341.4278558153 18 18 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0096329268 0.000000 1.392256 0.000000 2.419879 1.392258 0.000000 2.788734 2.405816 1.392999 0.000000 2.417031 2.781109 2.417033 1.394102 0.000000 1.393001 2.405819 2.788737 2.411938 1.394100 0.000000 1.092429 2.156989 3.407429 3.880990 3.409703 2.163125 0.000000 3.407425 2.156987 1.092428 2.163128 3.409707 3.880992 4.304827 0.000000 3.880416 3.393932 2.152069 1.091705 2.160136 3.403503 4.972619 2.485817 0.000000 3.406104 3.872680 3.406105 2.159148 1.091572 2.159146 4.311676 4.311679 2.490767 0.000000 2.152071 3.393933 3.880419 3.403504 2.160135 1.091705 2.485812 4.972621 4.308577 2.490767 0.000000 2.451062 1.443268 2.451054 3.725111 4.223890 3.725119 2.669743 2.669723 4.600771 5.315424 4.600781 0.000000 3.250696 2.036301 2.571092 3.938604 4.686425 4.410914 3.583575 2.409061 4.653784 5.760293 5.357451 1.020298 0.000000 3.418649 2.622932 3.418397 4.626079 5.128339 4.626265 3.465546 3.465092 5.421039 6.176988 5.421321 1.660267 2.188643 0.000000 3.168312 2.878973 3.872318 4.853199 5.040581 4.314296 2.976927 4.204711 5.747266 6.030052 4.919936 2.304384 3.136160 1.223518 0.000000 3.872655 2.879000 3.167973 4.314066 5.040625 4.853481 4.205249 2.976235 4.919553 6.030099 5.747671 2.304386 2.546457 1.223519 2.049286 0.000000 2.570990 2.036299 3.250770 4.410964 4.686421 3.938540 2.408873 3.583691 5.357527 5.760289 4.653687 1.020297 1.635212 2.188641 2.546472 3.136160 0.000000 4.394231 3.582295 4.394076 5.691294 6.243389 5.691415 4.278596 4.278302 6.456636 7.312646 6.456824 2.288873 2.486467 1.226014 2.052324 2.052320 2.486450 0.000000 C6H10BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4/rA:18nC3C3C3C3C3C3HHHHHN4HB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;s14;/rC:.2379,-1.21,-.1739;-.4358,-.0001,-.3177;.2377,1.2099,-.174;1.6042,1.206,.0964;2.2908,.0001,.2302;1.6044,-1.2059,.0966;-.3077,-2.1525,-.2598;-.308,2.1523,-.26;2.1334,2.1544,.2077;3.3613,.0002,.4434;2.1337,-2.1542,.208;-1.8592,-.0002,-.5565;-2.1263,.8173,-1.1056;-2.8049,.0002,.8081;-2.5027,-1.0243,1.4049;-2.5028,1.025,1.4043;-2.1263,-.818,-1.1051;-3.951,0,.3727; 4.4521338 1.4740990 1.2215560 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= 437 437 437 437 437 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -314.108925835075 -314.147858970164 -0.038933135089 -314.268444453743 -0.120585483578 -314.268708228198 -0.000263774455 -314.268731418386 -0.000023190189 -314.268734527854 -0.000003109468 -314.268734731779 -0.000000203925 -314.268734746450 -0.000000014671 -314.268734749141 -0.000000002691 -314.268734749307 -0.000000000166 -314.268734749321 -0.000000000014 -314.268734749 11 3.123768603813e+02 -1.410309286059e+03 4.422454680396e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572470754 LenY= 1572278469 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. PT696S 2025-06-18T10:08:21.000 -14.51755 -10.35441 -10.31263 -10.31261 -10.31088 -10.31084 -10.30644 -6.78209 -1.07878 -0.97019 -0.86938 -0.85653 -0.73407 -0.72053 -0.64472 -0.63927 -0.61752 -0.59124 -0.54661 -0.54201 -0.52734 -0.48563 -0.46428 -0.44843 -0.43956 -0.36302 -0.36299 -0.34837 -0.33826 0.03485 0.03857 0.08487 0.11553 0.12121 0.15399 0.15822 0.16756 0.16965 0.17709 0.19007 0.19017 0.21020 0.21829 0.23281 0.24068 0.25466 0.25641 0.27575 0.28144 0.29284 0.30326 0.30560 0.30841 0.32803 0.32921 0.34600 0.35776 0.36060 0.37511 0.38906 0.39782 0.41401 0.41674 0.41993 0.43957 0.45260 0.46393 0.46991 0.48325 0.49261 0.49897 0.50461 0.51241 0.51278 0.52972 0.54301 0.54424 0.56187 0.56652 0.58156 0.58887 0.60412 0.62633 0.63212 0.65300 0.68167 0.70355 0.70899 0.71671 0.72335 0.73233 0.75063 0.75776 0.76569 0.77810 0.79082 0.81068 0.81471 0.81513 0.82894 0.85722 0.87162 0.88232 0.89902 0.93226 0.93230 0.94860 0.95395 0.97097 0.98501 1.02271 1.02962 1.03897 1.05008 1.05586 1.07487 1.09016 1.10372 1.11090 1.13563 1.15862 1.16124 1.17876 1.18451 1.22064 1.23670 1.24338 1.25611 1.26076 1.26951 1.27902 1.30831 1.32434 1.33207 1.34360 1.36119 1.37527 1.38272 1.38605 1.40433 1.41216 1.41679 1.43069 1.44055 1.44886 1.46078 1.50120 1.51350 1.52687 1.53440 1.53994 1.54977 1.55881 1.59508 1.60320 1.62243 1.64196 1.66458 1.68374 1.68921 1.70417 1.71083 1.73947 1.76285 1.77601 1.78191 1.78425 1.85043 1.87402 1.90619 1.91648 1.92228 1.99503 2.00462 2.03908 2.05148 2.05244 2.05838 2.09196 2.10806 2.12254 2.14641 2.17302 2.19982 2.21367 2.22342 2.25516 2.27988 2.30302 2.32611 2.34149 2.36673 2.37154 2.37335 2.43567 2.43617 2.45592 2.47897 2.48125 2.50773 2.54852 2.55868 2.62093 2.66048 2.70864 2.74274 2.74637 2.77022 2.77693 2.81732 2.81875 2.82929 2.86119 2.86326 2.88420 2.88900 2.92728 2.94604 2.98251 3.00298 3.01096 3.05277 3.06326 3.06809 3.08390 3.09371 3.10203 3.11151 3.11809 3.12229 3.16131 3.17230 3.19665 3.20369 3.21707 3.22373 3.22901 3.25334 3.25361 3.29276 3.30518 3.32390 3.33239 3.34904 3.35383 3.36177 3.37856 3.38695 3.40237 3.40249 3.41445 3.42956 3.45155 3.47143 3.47317 3.50061 3.50821 3.53066 3.54289 3.54730 3.55284 3.57424 3.59423 3.61842 3.62223 3.63332 3.64913 3.65074 3.70789 3.73149 3.80555 3.82053 3.82314 3.83095 3.83502 3.84349 3.84361 3.86606 3.87703 3.89479 3.89859 3.91511 3.93141 3.94147 3.94217 3.95964 3.97262 3.98435 4.01509 4.03252 4.03829 4.07050 4.08058 4.10593 4.10814 4.12478 4.12915 4.14472 4.16232 4.16889 4.19613 4.21558 4.21901 4.25366 4.27006 4.27345 4.28379 4.29783 4.30767 4.31632 4.32376 4.33521 4.35998 4.37166 4.38073 4.39493 4.40510 4.42466 4.45169 4.53659 4.54971 4.56352 4.59380 4.60489 4.60705 4.61448 4.65936 4.69356 4.69477 4.71992 4.74008 4.74952 4.76635 4.77570 4.79162 4.80882 4.81322 4.81808 4.82656 4.86276 4.90529 4.90568 4.93715 4.95636 5.00064 5.03069 5.04886 5.05917 5.06523 5.07779 5.11537 5.16064 5.17686 5.22337 5.23655 5.30470 5.33707 5.34780 5.41390 5.42089 5.43869 5.47203 5.48731 5.49322 5.67240 5.68067 5.68252 5.74229 5.81937 5.87020 5.92276 5.92849 6.11543 6.19749 6.20495 6.26869 6.27700 6.61402 6.62651 6.82566 15.91441 22.79524 23.15783 23.26299 23.27239 23.34347 24.08148 32.95839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H N H B H H H H -0.185560 0.160021 -0.185579 -0.087085 -0.136982 -0.087079 0.110749 0.110767 0.123935 0.124064 0.123934 0.088785 0.139155 -0.375356 -0.021003 -0.021008 0.139154 -0.020912 -0.00000 3.3557 -0.0010 -3.8844 5.1331 -58.9260 -44.6730 -53.9214 0.0026 12.0238 -0.0003 -6.4192 7.8338 -1.4146 0.0026 12.0238 -0.0003 82.1546 -0.0056 -16.1956 10.4077 -0.0067 -25.3864 2.1202 -0.0001 -7.3975 -0.0005 -1246.6571 -297.9875 -143.9960 0.0216 106.6786 0.0158 -0.0023 41.0608 -0.0007 -226.8021 -213.9854 -84.3381 -0.0002 24.0508 -0.0004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(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 2025-06-18T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-314.2687347 RMSD=5.335e-09 Dipole=1.2919412,-0.0004151,-1.5522031 Quadrupole=-4.4431273,5.8242709,-1.3811436,0.0021563,9.0016853,-0.0004486 PG=C01 [X(C6H10B1N1)] 0 0.1706331 -1.2099792827 -0.160556144 0 -0.5056035755 -0.0000992277 -0.2919761151 0 0.1704616725 1.2099000075 -0.1607528536 0 1.5416813525 1.206044915 0.0845782501 0 2.2306100411 0.0001341369 0.2057234303 0 1.5418529437 -1.2058929158 0.0847814699 0 -0.376458829 -2.1525003148 -0.2363512769 0 -0.3767711796 2.1523265733 -0.2366899642 0 2.0728214224 2.1544100749 0.1861299578 0 3.3048860544 0.0002265498 0.3992690711 0 2.0731257491 -2.1541667314 0.1864909504 0 -1.9331161738 -0.0002082995 -0.5046494675 0 -2.2102602928 0.8172217325 -1.0487158656 0 -2.8535930239 0.0001863474 0.8770918062 0 -2.5405515354 -1.0242504908 1.4683036392 0 -2.5406609134 1.0250350989 1.467649179 0 -2.2102073591 -0.8179904343 -1.0482115728 0 -4.0074840532 -0.000003069 0.4627895658