Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 37 37 210 (5D, 7F) def2SVP 66 66 C1[X(C8H14BN)] C1[X(C8H14BN)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 120.90329999999999 0 1 AuxInfo=1/0/N:16,20,2,4,1,5,14,3,7,10/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.4/rA:24nC3C3C3C3C3HB4HHNHHHCHCHHHCHHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s2;s1;s5;s3;s14;s14;s16;s16;s16;s14;s20;s20;s20;s7;/rC:-1.4174,-1.1912,.0008;-.0609,-1.0495,.0006;.5604,.2271,-.0004;-.3221,1.3308,-.0009;-1.6809,1.1744,-.0006;.0756,2.3488,-.0015;-3.7006,-.2498,0;-4.1994,.664,-.5555;-3.9836,-1.2508,-.557;-2.2868,-.0904,.0001;.5426,-1.9603,.0012;-1.9074,-2.1642,.0016;-2.3708,2.0172,-.001;2.0633,.3904,-.0005;2.2674,1.4746,-.0018;2.6996,-.1968,1.2659;3.7864,-.0193,1.2776;2.2677,.2518,2.1726;2.5407,-1.2858,1.322;2.6999,-.1999,-1.2653;2.2681,.2464,-2.1732;3.7866,-.0223,-1.2772;2.5411,-1.289,-1.3188;-4.0915,-.2947,1.1125; /usr/local/CompChem/Gaussian/g16/g16 Output=42_HAT_p.log chk=42_HAT_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 1 11 1 1 14 1 1 1 12 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 3 1 1 2 1 1 1 0 1 0 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 5 5 7 7 7 7 14 14 14 16 16 16 20 20 20 2 10 12 3 11 4 14 5 6 10 13 8 9 10 24 15 16 20 17 18 19 21 22 23 1.3639 1.4027 1.0894 1.4197 1.0926 1.4131 1.5118 1.3678 1.0928 1.4025 1.0892 1.18 1.18 1.4228 1.18 1.1033 1.5341 1.5341 1.1012 1.1 1.1019 1.1 1.1012 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 10 1 1 3 2 2 4 3 3 5 4 4 10 8 8 8 9 9 10 1 1 5 3 3 3 15 15 16 14 14 14 17 17 18 14 14 14 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 10 12 12 3 11 11 4 14 14 5 6 6 10 13 13 9 10 24 10 24 24 5 7 7 15 16 20 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 122.3386 122.6923 114.969 121.9141 117.5695 120.5164 115.4084 122.1526 122.439 122.0733 120.0201 117.9067 122.1636 122.7369 115.0995 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 116.102 121.872 122.0259 106.8653 111.7758 111.7803 107.4797 107.4789 111.1724 110.8803 111.1935 111.1283 108.2392 107.5249 107.7218 111.194 110.8803 111.1314 108.2385 107.7213 107.5223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 12 12 2 2 12 12 1 1 11 11 2 2 14 14 2 2 2 4 4 4 3 3 6 6 4 4 13 13 8 8 9 9 24 24 3 3 3 15 15 15 20 20 20 3 3 3 15 15 15 16 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 10 10 10 10 3 3 3 3 4 4 4 4 14 14 14 14 14 14 5 5 5 5 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 3 11 3 11 5 7 5 7 4 14 4 14 5 6 5 6 15 16 20 15 16 20 10 13 10 13 1 7 1 7 1 5 1 5 1 5 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 0.0031 -179.999 -179.9975 0.0004 -0.0124 179.9823 179.9882 -0.0171 0.0065 179.9919 -179.9913 -0.0059 -0.0066 179.993 -179.9919 0.0077 179.973 -62.6984 62.643 -0.0426 117.2859 -117.3726 -0.0029 179.9987 179.9974 -0.001 0.0123 -179.9824 -179.9891 0.0161 -150.0774 29.9171 -30.0774 149.9171 89.9226 -90.0829 -176.7727 -56.2954 63.6943 -59.8145 60.6628 -179.3475 57.5507 178.028 -61.9824 56.2946 176.7712 -63.6969 -60.6656 59.811 179.3429 -178.0313 -57.5546 61.9772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 220 A 210 A 348 220 506.9162110109 24 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 22 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00071 0.00322 0.00359 0.01474 0.01610 0.01807 0.02015 0.02028 0.02162 0.02186 0.02277 0.02296 0.03802 0.04856 0.05357 0.05390 0.05472 0.05544 0.05575 0.05770 0.08830 0.09661 0.15082 0.15389 0.15989 0.16000 0.16000 0.16001 0.16004 0.16009 0.16015 0.16106 0.16137 0.16253 0.16678 0.18304 0.21262 0.21818 0.22021 0.23459 0.24642 0.25118 0.25795 0.26184 0.27085 0.28980 0.29107 0.31075 0.33333 0.33473 0.33483 0.33551 0.33575 0.33685 0.33696 0.34488 0.34535 0.34892 0.35171 0.41339 0.43370 0.44492 0.48793 0.50975 0.55139 -1.73348774e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.61463 2.53469 2.06158 2.64753 2.06239 2.63859 2.86169 2.62288 2.06276 2.52719 2.06123 2.31485 2.31606 3.05048 2.32037 2.08305 2.89640 2.89656 2.07907 2.07833 2.08125 2.07834 2.07908 2.08127 2.13313 2.13740 2.01265 2.09506 2.07291 2.11520 2.03661 2.12355 2.12302 2.09695 2.10739 2.07885 2.13131 2.13716 2.01471 1.97894 1.85601 1.96436 1.85286 1.95859 1.84053 2.07329 2.09531 2.11387 1.86584 1.94160 1.94107 1.88077 1.88069 1.94976 1.92580 1.94407 1.94306 1.88762 1.87781 1.88312 1.94406 1.92595 1.94273 1.88760 1.88309 1.87806 -0.00388 3.14158 3.13718 -0.00055 0.00695 -3.09444 -3.13415 0.04765 0.00027 -3.13811 3.13790 -0.00048 0.00013 -3.13795 3.13851 0.00043 -3.13723 -1.08818 1.09731 0.00774 2.05678 -2.04091 0.00305 -3.13791 3.14119 0.00023 -0.00652 3.09442 3.13448 -0.04776 -2.79169 0.39107 -0.67918 2.50357 1.40209 -1.69834 -3.07342 -0.97668 1.12602 -1.03346 1.06327 -3.11721 1.02914 3.12587 -1.05461 0.97713 3.07393 -1.12530 -1.06248 1.03432 3.11828 -3.12513 -1.02833 1.05563 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -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 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00008 -0.00001 0.00007 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00032 -0.00033 -0.00043 -0.00044 -0.00039 -0.00040 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00009 -0.00007 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00007 -0.00008 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 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 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00003 -0.00004 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00006 0.00002 0.00006 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00006 -0.00002 -0.00006 -0.00011 -0.00007 -0.00004 -0.00000 -0.00008 -0.00004 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00003 -0.00004 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00005 -0.00000 0.00002 -0.00003 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00004 -0.00000 -0.00003 -0.00043 -0.00040 -0.00048 -0.00045 -0.00047 -0.00044 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 2.61463 2.53469 2.06158 2.64753 2.06239 2.63858 2.86171 2.62288 2.06276 2.52719 2.06123 2.31482 2.31604 3.05045 2.32033 2.08305 2.89640 2.89656 2.07907 2.07833 2.08125 2.07834 2.07908 2.08128 2.13314 2.13741 2.01264 2.09505 2.07293 2.11520 2.03662 2.12354 2.12302 2.09694 2.10738 2.07886 2.13131 2.13717 2.01470 1.97890 1.85602 1.96440 1.85286 1.95860 1.84050 2.07329 2.09529 2.11389 1.86584 1.94160 1.94107 1.88077 1.88069 1.94976 1.92580 1.94408 1.94306 1.88761 1.87779 1.88313 1.94407 1.92595 1.94273 1.88759 1.88309 1.87805 -0.00389 3.14158 3.13719 -0.00053 0.00696 -3.09439 -3.13415 0.04768 0.00026 -3.13812 3.13788 -0.00049 0.00014 -3.13794 3.13852 0.00044 -3.13724 -1.08820 1.09730 0.00774 2.05677 -2.04092 0.00305 -3.13792 3.14119 0.00022 -0.00653 3.09438 3.13448 -0.04780 -2.79212 0.39066 -0.67966 2.50313 1.40162 -1.69879 -3.07339 -0.97666 1.12605 -1.03345 1.06328 -3.11718 1.02916 3.12589 -1.05458 0.97714 3.07393 -1.12530 -1.06247 1.03433 3.11828 -3.12512 -1.02832 1.05563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000951 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.306729e-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 R23 R24 1 1 1 2 2 3 3 4 4 5 5 7 7 7 7 14 14 14 16 16 16 20 20 20 2 10 12 3 11 4 14 5 6 10 13 8 9 10 24 15 16 20 17 18 19 21 22 23 1.3836 1.3413 1.0909 1.401 1.0914 1.3963 1.5143 1.388 1.0916 1.3373 1.0908 1.225 1.2256 1.6142 1.2279 1.1023 1.5327 1.5328 1.1002 1.0998 1.1013 1.0998 1.1002 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 10 1 1 3 2 2 4 3 3 5 4 4 10 8 8 8 9 9 10 1 1 5 3 3 3 15 15 16 14 14 14 17 17 18 14 14 14 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 10 12 12 3 11 11 4 14 14 5 6 6 10 13 13 9 10 24 10 24 24 5 7 7 15 16 20 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 122.2196 122.4641 115.3163 120.0381 118.7692 121.1922 116.6891 121.6704 121.6402 120.1462 120.7444 119.1091 122.1151 122.4505 115.4345 113.3851 106.3414 112.5493 106.161 112.2189 105.4545 118.7908 120.0523 121.1159 106.905 111.2458 111.2149 107.7603 107.7555 111.7131 110.34 111.387 111.3289 108.1527 107.5904 107.8949 111.3863 110.3488 111.31 108.1516 107.8929 107.6051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 10 10 12 12 2 2 12 12 1 1 11 11 2 2 14 14 2 2 2 4 4 4 3 3 6 6 4 4 13 13 8 8 9 9 24 24 3 3 3 15 15 15 20 20 20 3 3 3 15 15 15 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 10 10 10 10 3 3 3 3 4 4 4 4 14 14 14 14 14 14 5 5 5 5 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 3 11 3 11 5 7 5 7 4 14 4 14 5 6 5 6 15 16 20 15 16 20 10 13 10 13 1 7 1 7 1 5 1 5 1 5 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 -0.2224 179.999 179.7472 -0.0314 0.398 -177.2982 -179.5736 2.7302 0.0155 -179.8005 179.7886 -0.0274 0.0073 -179.7914 179.8234 0.0247 -179.7498 -62.3484 62.8713 0.4433 117.8447 -116.9356 0.1749 -179.7888 179.9768 0.0132 -0.3736 177.2972 179.5925 -2.7367 -159.9519 22.4064 -38.9141 143.4442 80.3339 -97.3078 -176.0937 -55.9599 64.5162 -59.213 60.9209 -178.603 58.9655 179.0994 -60.4245 55.9852 176.1231 -64.4749 -60.8755 59.2624 178.6644 -179.0569 -58.919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0151957175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.90329999999999 AuxInfo=1/0/N:16,20,2,4,1,5,14,3,7,10/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.4/rA:24nC3C3C3C3C3HB4HHNHHHCHCHHHCHHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s2;s1;s5;s3;s14;s14;s16;s16;s16;s14;s20;s20;s20;s7;/rC:-1.4174,-1.1912,.0008;-.0609,-1.0495,.0006;.5604,.2271,-.0004;-.3221,1.3308,-.0009;-1.6809,1.1744,-.0006;.0756,2.3488,-.0015;-3.7007,-.2498,0;-4.1994,.664,-.5555;-3.9836,-1.2508,-.557;-2.2868,-.0904,.0001;.5426,-1.9603,.0012;-1.9074,-2.1642,.0016;-2.3708,2.0172,-.001;2.0633,.3904,-.0005;2.2674,1.4746,-.0018;2.6996,-.1968,1.2659;3.7863,-.0193,1.2776;2.2677,.2518,2.1726;2.5407,-1.2858,1.322;2.6999,-.1999,-1.2653;2.2681,.2464,-2.1733;3.7866,-.0223,-1.2772;2.5411,-1.289,-1.3188;-4.0915,-.2947,1.1125; 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0.000000 1.383600 0.000000 2.412026 1.401014 0.000000 2.721204 2.381112 1.396279 0.000000 2.305504 2.723078 2.413005 1.387966 0.000000 3.811691 3.386802 2.167811 1.091565 2.142903 0.000000 2.563881 3.863530 4.414558 3.873266 2.573993 4.716354 0.000000 3.494825 4.656277 4.917612 4.068758 2.688237 4.696366 1.224964 0.000000 2.740149 4.097425 4.910105 4.616628 3.444658 5.542783 1.225605 2.048029 0.000000 1.341300 2.385867 2.801143 2.385052 1.337334 3.357025 1.614245 2.284522 2.282375 0.000000 2.135165 1.091369 2.176631 3.388637 3.813056 4.319559 4.698066 5.596013 4.740802 3.355494 0.000000 1.090939 2.173689 3.417971 3.810707 3.266406 4.900195 2.648891 3.764787 2.411718 2.059290 2.494704 0.000000 3.267883 3.812471 3.417680 2.177354 1.090759 2.504474 2.670243 2.301881 3.689851 2.056984 4.901345 4.113759 0.000000 3.811522 2.546351 1.514342 2.541895 3.812675 2.771028 5.928801 6.400526 6.392248 4.315484 2.784081 4.716413 4.715834 0.000000 4.528108 3.414152 2.116388 2.570854 3.956060 2.337130 6.339769 6.629214 6.936283 4.754099 3.827942 5.524333 4.672782 1.102302 0.000000 4.403884 3.122707 2.514871 3.590619 4.740265 3.852221 6.627539 7.255748 7.112050 5.077243 3.029665 5.157828 5.662658 1.532709 2.143592 0.000000 5.469457 4.152201 3.468752 4.476870 5.715904 4.554488 7.702185 8.289778 8.180861 6.134842 3.963733 6.212342 6.593795 2.175292 2.475129 1.100196 0.000000 4.486159 3.404261 2.754186 3.527829 4.580959 3.723027 6.454465 7.056414 7.086736 4.986561 3.512899 5.266598 5.408054 2.188190 2.501740 1.099802 1.781557 0.000000 4.175954 2.906482 2.821192 4.083642 5.043596 4.578052 6.570865 7.353102 6.906890 5.091689 2.462947 4.732118 6.053276 2.188634 3.075484 1.101349 1.776450 1.779581 0.000000 4.403889 3.126571 2.514480 3.583582 4.732889 3.840471 6.648699 7.127662 6.877501 5.074689 3.037043 5.157665 5.651630 1.532795 2.143604 2.537117 2.781843 3.499582 2.808924 0.000000 4.486735 3.410865 2.753855 3.515698 4.568160 3.702093 6.492169 6.829327 6.678572 4.982569 3.524384 5.266962 5.388462 2.188265 2.501441 3.499563 3.790318 4.350383 3.823274 1.099812 0.000000 5.469382 4.155017 3.468573 4.471458 5.709955 4.544884 7.720738 8.176505 7.974886 6.132788 3.969110 6.212023 6.584529 2.175484 2.475591 2.781636 2.572856 3.790408 3.150340 1.100202 1.781558 0.000000 4.174996 2.909914 2.820095 4.076449 5.035488 4.567170 6.591978 7.220946 6.654879 5.088056 2.471642 4.730996 6.041664 2.188484 3.075362 2.809127 3.151343 3.823168 2.631980 1.101363 1.779578 1.776633 0.000000 3.019222 4.268879 4.859861 4.375840 3.160138 5.198413 1.227888 2.040058 2.036655 2.273731 5.030656 2.984433 3.237695 6.335017 6.761291 6.781829 7.873513 6.444433 6.679734 7.230248 7.232675 8.268315 7.150038 0.000000 C8H14BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.90329999999999 AuxInfo=1/0/N:16,20,2,4,1,5,14,3,7,10/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.4/rA:24nC3C3C3C3C3HB4HHNHHHCHCHHHCHHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s2;s1;s5;s3;s14;s14;s16;s16;s16;s14;s20;s20;s20;s7;/rC:-1.3718,-1.14,-.0324;.0078,-1.0357,-.019;.6155,.2265,.0025;-.2365,1.3327,.0097;-1.6127,1.1527,-.0042;.1663,2.3472,.0229;-3.7737,-.2452,.0282;-4.2531,.8083,-.3728;-4.0303,-1.2022,-.6932;-2.1706,-.0625,-.0211;.6038,-1.9498,-.0293;-1.8861,-2.1018,-.0534;-2.3124,1.9895,-.0026;2.1216,.3837,.0132;2.3308,1.4658,.0346;2.7358,-.2361,1.2732;3.8203,-.0529,1.2999;2.2939,.1895,2.1859;2.5817,-1.3263,1.2993;2.7481,-.1884,-1.2634;2.3154,.272,-2.1636;3.8329,-.0052,-1.2725;2.5934,-1.2766,-1.3322;-4.0417,-.4665,1.2059; 3.3062149 0.7297910 0.6911998 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 1 3.02469030e+00 2.96046391e-01 3.51634746e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 1 5 1 1 7 1 1 1 6 1 6 1 1 1 6 1 1 1 1 -0.041088746 0.039023993 0.000447051 0.024994245 0.011904585 0.000910232 -0.019963889 -0.005249411 0.000086104 0.024962616 -0.004448621 0.000939592 -0.031074452 -0.049479207 0.000430081 0.000723313 -0.000549123 -0.000126048 -0.066012129 -0.007246177 -0.005230540 -0.009099828 0.018225869 -0.008822633 -0.004788595 -0.019765753 -0.008884558 0.133773648 0.017041390 -0.001240614 0.000671994 0.000745457 -0.000124706 -0.002162669 0.000942285 -0.000720739 -0.001958381 -0.001298031 -0.000740283 0.003583481 0.001984243 -0.000307666 -0.000514418 -0.000341275 -0.000001231 -0.002066610 -0.000933721 0.001058822 -0.000941459 0.000497151 -0.000703730 0.000292363 -0.000092152 0.000133456 0.000169119 0.000214054 -0.000007752 -0.001931486 -0.000907466 -0.001049201 0.000294205 -0.000090904 -0.000126712 -0.000928827 0.000486663 0.000676735 0.000161730 0.000220397 0.000014453 -0.007095226 -0.000884246 0.023389889 0.133773648 0.021316948 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -392.486955989513 -392.486956388009 -0.000000398497 -392.486956419526 -0.000000031517 -392.486956420774 -0.000000001248 -392.486956420976 -0.000000000201 -392.486956420985 -0.000000000009 -392.486956420992 -0.000000000007 -392.486956421 7 3.877554801689e+02 -1.918332980817e+03 6.313522075535e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572761466 LenY= 1572712625 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) PT3848.200S Wed Sep 4 10:37:00 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C H B H H N H H H C H C H H H C H H H H 0.122513 -0.061364 0.024348 -0.060994 0.125965 0.035960 -0.199485 -0.120960 -0.121085 -0.019261 0.038339 0.072939 0.073314 -0.116074 0.030917 -0.022664 0.048441 0.049795 0.036964 -0.022677 0.049886 0.048313 0.036931 -0.050061 -0.00000 -14.51642 -10.37116 -10.37092 -10.35636 -10.34005 -10.33955 -10.33701 -10.31580 -10.31571 -6.78037 -1.09521 -0.96345 -0.89408 -0.89174 -0.79956 -0.76929 -0.76014 -0.69303 -0.66135 -0.62344 -0.58229 -0.57890 -0.55392 -0.54720 -0.54292 -0.52042 -0.51836 -0.49301 -0.48360 -0.45502 -0.45003 -0.43760 -0.41774 -0.40536 -0.37661 -0.34412 -0.32677 0.00106 0.02253 0.11294 0.13338 0.14212 0.17079 0.17653 0.17788 0.18373 0.19197 0.20983 0.21749 0.22765 0.23363 0.24250 0.25277 0.26322 0.26625 0.29395 0.31009 0.31284 0.32460 0.32958 0.36670 0.37520 0.39152 0.40104 0.42366 0.44439 0.45936 0.47255 0.48419 0.48571 0.50046 0.50406 0.50813 0.52931 0.53969 0.56163 0.57600 0.60077 0.63424 0.65048 0.65823 0.67068 0.67238 0.69476 0.70488 0.70771 0.71611 0.72790 0.73753 0.74425 0.74884 0.75610 0.76206 0.77306 0.77566 0.78238 0.78909 0.79951 0.80610 0.81389 0.82145 0.83266 0.84256 0.85852 0.89136 0.92364 0.95454 0.97216 1.02715 1.08246 1.10304 1.12261 1.14101 1.17095 1.17907 1.18844 1.20229 1.29229 1.29718 1.33245 1.33662 1.37011 1.39777 1.40007 1.41585 1.43721 1.44363 1.50275 1.54850 1.55296 1.58152 1.59586 1.61057 1.62130 1.62833 1.66148 1.71569 1.72728 1.76861 1.77226 1.77435 1.81178 1.82509 1.83653 1.85096 1.85325 1.85880 1.86825 1.88120 1.89907 1.91216 1.92325 1.93182 1.94107 1.94850 1.95892 1.98890 2.00647 2.01326 2.02420 2.03457 2.04062 2.05674 2.09208 2.11285 2.13060 2.17428 2.20139 2.20579 2.24014 2.28224 2.31007 2.31394 2.32735 2.36253 2.38089 2.39606 2.42014 2.44267 2.45193 2.47773 2.48941 2.57034 2.59348 2.60639 2.63336 2.65428 2.65771 2.66985 2.69072 2.71386 2.72882 2.73345 2.77122 2.78206 2.85531 2.87461 2.91790 2.96024 2.97171 2.97327 3.01535 3.01819 3.07741 3.07873 3.14077 3.17109 3.20043 3.39042 3.70217 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C H B H H N H H H C H C H H H C H H H H 0.113271 -0.065696 0.029064 -0.068980 0.114472 0.036574 -0.101730 -0.121327 -0.114506 -0.078294 0.038820 0.072476 0.068960 -0.116375 0.029741 -0.021838 0.047750 0.050240 0.037196 -0.021129 0.049786 0.047828 0.037053 -0.063354 -0.00000 3.06091111e+00 2.92391536e-01 -2.75083329e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7801 0.7432 -0.0699 7.8158 -90.3560 -56.7853 -66.1590 -2.5615 0.2300 0.1220 -19.2559 14.3148 4.9411 -2.5615 0.2300 0.1220 179.9783 3.6240 -0.7080 8.2316 12.4101 -0.4648 17.5001 1.8073 0.1164 -0.1280 -2653.1212 -317.2444 -256.0658 -41.1837 1.6909 -14.1120 0.6112 2.9870 0.0265 -416.0939 -421.9354 -107.6392 0.4085 -0.8486 -3.2815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -392.4869564 3.62E-9 2.984E-6 -14.2985286,10.6240983,3.6744302,-2.0170042,0.1879405,-0.0966433 C01 [X(C8H14B1N1)] 3.0595592 0.3060305 -0.0294815 -0.000001629 0.000005813 0.000000481 0.000005134 -0.000000945 0.000001051 -0.000010509 -0.000000994 0.000001333 -0.000000615 0.000002516 0.000000118 0.000003028 -0.000003774 0.000000297 0.000000197 -0.000001158 -0.000000843 -0.000001681 0.000000512 0.000005262 0.000001890 -0.000009735 0.000000033 0.000000713 0.000005039 0.000002440 -0.000006293 -0.000006144 -0.000000709 0.000002114 0.000001748 -0.000000198 -0.000000458 -0.000000057 0.000000202 -0.000002002 -0.000002377 -0.000000515 0.000004620 -0.000001672 -0.000001791 -0.000000826 0.000001088 -0.000000276 -0.000003061 0.000002839 -0.000001311 0.000000750 0.000001190 0.000000487 0.000001062 0.000001340 0.000000394 0.000001557 0.000000996 -0.000000144 -0.000002510 0.000003379 0.000002261 0.000001014 0.000000588 -0.000000607 0.000000557 0.000000719 -0.000000890 0.000001043 -0.000000188 0.000000288 0.000005908 -0.000000723 -0.000007361 120.90329999999999 AuxInfo=1/0/N:16,20,2,4,1,5,14,3,7,10/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.4/rA:24nC3C3C3C3C3HB4HHNHHHCHCHHHCHHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s2;s1;s5;s3;s14;s14;s16;s16;s16;s14;s20;s20;s20;s7;/rC:-1.4083,-1.1484,-.011;-.0292,-1.0372,.0022;.5725,.228,-.0086;-.2846,1.3299,-.0323;-1.6599,1.1431,-.044;.1133,2.3463,-.0452;-3.8145,-.2637,.0213;-4.298,.7766,-.4083;-4.0652,-1.2406,-.675;-2.2121,-.0748,-.0298;.5711,-1.9485,.0172;-1.9181,-2.1129,-.0075;-2.3636,1.9763,-.0659;2.0779,.3925,.0008;2.282,1.4757,-.0061;2.6924,-.1909,1.278;3.776,-.0018,1.3018;2.2466,.2567,2.1782;2.5434,-1.2807,1.3326;2.7096,-.2102,-1.259;2.2765,.2241,-2.1719;3.7935,-.0223,-1.2709;2.5601,-1.3006,-1.2993;-4.0838,-.4549,1.2039; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 66 C1[X(C8H14BN)] 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 0 0 0 0 0 0 120.90329999999999 AuxInfo=1/0/N:16,20,2,4,1,5,14,3,7,10/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.4/rA:24nC3C3C3C3C3HB4HHNHHHCHCHHHCHHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s2;s1;s5;s3;s14;s14;s16;s16;s16;s14;s20;s20;s20;s7;/rC:-1.4083,-1.1484,-.011;-.0292,-1.0372,.0022;.5725,.228,-.0086;-.2846,1.3299,-.0323;-1.6599,1.1431,-.044;.1133,2.3463,-.0452;-3.8145,-.2637,.0213;-4.298,.7766,-.4083;-4.0652,-1.2406,-.675;-2.2121,-.0748,-.0298;.5711,-1.9485,.0172;-1.9181,-2.1129,-.0075;-2.3636,1.9763,-.0659;2.0779,.3925,.0008;2.282,1.4757,-.0061;2.6924,-.1909,1.278;3.776,-.0018,1.3018;2.2466,.2567,2.1782;2.5434,-1.2807,1.3326;2.7096,-.2102,-1.259;2.2765,.2241,-2.1719;3.7935,-.0223,-1.2709;2.5601,-1.3006,-1.2993;-4.0838,-.4549,1.2039; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 1 11 1 1 14 1 1 1 12 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 3 1 1 2 1 1 1 0 1 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "42_HAT_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 5 5 7 7 7 7 14 14 14 16 16 16 20 20 20 2 10 12 3 11 4 14 5 6 10 13 8 9 10 24 15 16 20 17 18 19 21 22 23 1.3836 1.3413 1.0909 1.401 1.0914 1.3963 1.5143 1.388 1.0916 1.3373 1.0908 1.225 1.2256 1.6142 1.2279 1.1023 1.5327 1.5328 1.1002 1.0998 1.1013 1.0998 1.1002 1.1014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 10 1 1 3 2 2 4 3 3 5 4 4 10 8 8 8 9 9 10 1 1 5 3 3 3 15 15 16 14 14 14 17 17 18 14 14 14 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 10 12 12 3 11 11 4 14 14 5 6 6 10 13 13 9 10 24 10 24 24 5 7 7 15 16 20 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 122.2196 122.4641 115.3163 120.0381 118.7692 121.1922 116.6891 121.6704 121.6402 120.1462 120.7444 119.1091 122.1151 122.4505 115.4345 113.3851 106.3414 112.5493 106.161 112.2189 105.4545 118.7908 120.0523 121.1159 106.905 111.2458 111.2149 107.7603 107.7555 111.7131 110.34 111.387 111.3289 108.1527 107.5904 107.8949 111.3863 110.3488 111.31 108.1516 107.8929 107.6051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 12 12 2 2 12 12 1 1 11 11 2 2 14 14 2 2 2 4 4 4 3 3 6 6 4 4 13 13 8 8 9 9 24 24 3 3 3 15 15 15 20 20 20 3 3 3 15 15 15 16 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 10 10 10 10 3 3 3 3 4 4 4 4 14 14 14 14 14 14 5 5 5 5 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 3 11 3 11 5 7 5 7 4 14 4 14 5 6 5 6 15 16 20 15 16 20 10 13 10 13 1 7 1 7 1 5 1 5 1 5 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 -0.2224 179.999 179.7472 -0.0314 0.398 -177.2982 -179.5736 2.7302 0.0155 -179.8005 179.7886 -0.0274 0.0073 -179.7914 179.8234 0.0247 -179.7498 -62.3484 62.8713 0.4433 117.8447 -116.9356 0.1749 -179.7888 179.9768 0.0132 -0.3736 177.2972 179.5925 -2.7367 -159.9519 22.4064 -38.9141 143.4442 80.3339 -97.3078 -176.0937 -55.9599 64.5162 -59.213 60.9209 -178.603 58.9655 179.0994 -60.4245 55.9852 176.1231 -64.4749 -60.8755 59.2624 178.6644 -179.0569 -58.919 60.483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00084 0.00269 0.00332 0.01207 0.01661 0.01742 0.02197 0.02254 0.02435 0.02534 0.02868 0.03098 0.04144 0.04425 0.04454 0.04509 0.04593 0.04715 0.04769 0.04868 0.05051 0.09835 0.11359 0.11588 0.12039 0.12236 0.12390 0.12864 0.12869 0.12948 0.13808 0.14483 0.14897 0.15045 0.16602 0.16943 0.18627 0.18772 0.19697 0.19842 0.21254 0.21461 0.21863 0.22061 0.23164 0.29534 0.29574 0.30465 0.32602 0.33876 0.34291 0.34383 0.34486 0.34615 0.34686 0.34747 0.36657 0.36841 0.37121 0.37176 0.44223 0.45306 0.51234 0.53257 0.57114 Angle between quadratic step and forces= 76.27 degrees. 1 2 0.00011405 0.00000001 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 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.61463 2.53469 2.06158 2.64753 2.06239 2.63859 2.86169 2.62288 2.06276 2.52719 2.06123 2.31485 2.31606 3.05048 2.32037 2.08305 2.89640 2.89656 2.07907 2.07833 2.08125 2.07834 2.07908 2.08127 2.13313 2.13740 2.01265 2.09506 2.07291 2.11520 2.03661 2.12355 2.12302 2.09695 2.10739 2.07885 2.13131 2.13716 2.01471 1.97894 1.85601 1.96436 1.85286 1.95859 1.84053 2.07329 2.09531 2.11387 1.86584 1.94160 1.94107 1.88077 1.88069 1.94976 1.92580 1.94407 1.94306 1.88762 1.87781 1.88312 1.94406 1.92595 1.94273 1.88760 1.88309 1.87806 -0.00388 3.14158 3.13718 -0.00055 0.00695 -3.09444 -3.13415 0.04765 0.00027 -3.13811 3.13790 -0.00048 0.00013 -3.13795 3.13851 0.00043 -3.13723 -1.08818 1.09731 0.00774 2.05678 -2.04091 0.00305 -3.13791 3.14119 0.00023 -0.00652 3.09442 3.13448 -0.04776 -2.79169 0.39107 -0.67918 2.50357 1.40209 -1.69834 -3.07342 -0.97668 1.12602 -1.03346 1.06327 -3.11721 1.02914 3.12587 -1.05461 0.97713 3.07393 -1.12530 -1.06248 1.03432 3.11828 -3.12513 -1.02833 1.05563 0.00000 -0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00004 0.00001 0.00001 -0.00004 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00009 0.00001 0.00008 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00003 0.00002 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00009 -0.00001 -0.00008 -0.00024 -0.00017 -0.00028 -0.00021 -0.00028 -0.00021 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00004 0.00001 0.00001 -0.00004 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00009 0.00001 0.00008 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00003 0.00002 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00009 -0.00001 -0.00008 -0.00024 -0.00017 -0.00028 -0.00021 -0.00028 -0.00021 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 2.61463 2.53468 2.06158 2.64753 2.06239 2.63858 2.86171 2.62287 2.06276 2.52719 2.06123 2.31481 2.31603 3.05044 2.32033 2.08305 2.89640 2.89655 2.07907 2.07832 2.08125 2.07834 2.07908 2.08128 2.13314 2.13741 2.01264 2.09505 2.07294 2.11519 2.03663 2.12353 2.12302 2.09693 2.10738 2.07887 2.13132 2.13718 2.01469 1.97889 1.85603 1.96440 1.85287 1.95860 1.84048 2.07329 2.09530 2.11388 1.86584 1.94160 1.94108 1.88077 1.88069 1.94976 1.92580 1.94408 1.94306 1.88761 1.87779 1.88313 1.94407 1.92595 1.94273 1.88759 1.88309 1.87805 -0.00388 3.14158 3.13719 -0.00053 0.00697 -3.09435 -3.13414 0.04773 0.00025 -3.13814 3.13788 -0.00051 0.00015 -3.13793 3.13854 0.00046 -3.13727 -1.08823 1.09726 0.00769 2.05672 -2.04097 0.00305 -3.13792 3.14119 0.00022 -0.00654 3.09433 3.13447 -0.04784 -2.79193 0.39089 -0.67946 2.50336 1.40181 -1.69855 -3.07342 -0.97669 1.12603 -1.03348 1.06326 -3.11721 1.02913 3.12586 -1.05461 0.97716 3.07396 -1.12528 -1.06245 1.03435 3.11830 -3.12510 -1.02830 1.05564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000674 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.616477e-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 R23 R24 1 1 1 2 2 3 3 4 4 5 5 7 7 7 7 14 14 14 16 16 16 20 20 20 2 10 12 3 11 4 14 5 6 10 13 8 9 10 24 15 16 20 17 18 19 21 22 23 1.3836 1.3413 1.0909 1.401 1.0914 1.3963 1.5143 1.388 1.0916 1.3373 1.0908 1.225 1.2256 1.6142 1.2279 1.1023 1.5327 1.5328 1.1002 1.0998 1.1013 1.0998 1.1002 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 10 1 1 3 2 2 4 3 3 5 4 4 10 8 8 8 9 9 10 1 1 5 3 3 3 15 15 16 14 14 14 17 17 18 14 14 14 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 10 12 12 3 11 11 4 14 14 5 6 6 10 13 13 9 10 24 10 24 24 5 7 7 15 16 20 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 122.2196 122.4641 115.3163 120.0381 118.7692 121.1922 116.6891 121.6704 121.6402 120.1462 120.7444 119.1091 122.1151 122.4505 115.4345 113.3851 106.3414 112.5493 106.161 112.2189 105.4545 118.7908 120.0523 121.1159 106.905 111.2458 111.2149 107.7603 107.7555 111.7131 110.34 111.387 111.3289 108.1527 107.5904 107.8949 111.3863 110.3488 111.31 108.1516 107.8929 107.6051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 10 10 12 12 2 2 12 12 1 1 11 11 2 2 14 14 2 2 2 4 4 4 3 3 6 6 4 4 13 13 8 8 9 9 24 24 3 3 3 15 15 15 20 20 20 3 3 3 15 15 15 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 10 10 10 10 3 3 3 3 4 4 4 4 14 14 14 14 14 14 5 5 5 5 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 3 11 3 11 5 7 5 7 4 14 4 14 5 6 5 6 15 16 20 15 16 20 10 13 10 13 1 7 1 7 1 5 1 5 1 5 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 -0.2224 179.999 179.7472 -0.0314 0.398 -177.2982 -179.5736 2.7302 0.0155 -179.8005 179.7886 -0.0274 0.0073 -179.7914 179.8234 0.0247 -179.7498 -62.3484 62.8713 0.4433 117.8447 -116.9356 0.1749 -179.7888 179.9768 0.0132 -0.3736 177.2972 179.5925 -2.7367 -159.9519 22.4064 -38.9141 143.4442 80.3339 -97.3078 -176.0937 -55.9599 64.5162 -59.213 60.9209 -178.603 58.9655 179.0994 -60.4245 55.9852 176.1231 -64.4749 -60.8755 59.2624 178.6644 -179.0569 -58.919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 220 A 210 A 210 348 220 37 37 506.7536595982 24 24 24 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 -0.0153229246 0.000000 1.383600 0.000000 2.412026 1.401014 0.000000 2.721204 2.381112 1.396279 0.000000 2.305504 2.723078 2.413005 1.387966 0.000000 3.811691 3.386802 2.167811 1.091565 2.142903 0.000000 2.563881 3.863530 4.414558 3.873266 2.573993 4.716354 0.000000 3.494825 4.656277 4.917612 4.068758 2.688237 4.696366 1.224964 0.000000 2.740149 4.097425 4.910105 4.616628 3.444658 5.542783 1.225605 2.048029 0.000000 1.341300 2.385867 2.801143 2.385052 1.337334 3.357025 1.614245 2.284522 2.282375 0.000000 2.135165 1.091369 2.176631 3.388637 3.813056 4.319559 4.698066 5.596013 4.740802 3.355494 0.000000 1.090939 2.173689 3.417971 3.810707 3.266406 4.900195 2.648891 3.764787 2.411718 2.059290 2.494704 0.000000 3.267883 3.812471 3.417680 2.177354 1.090759 2.504474 2.670243 2.301881 3.689851 2.056984 4.901345 4.113759 0.000000 3.811522 2.546351 1.514342 2.541895 3.812675 2.771028 5.928801 6.400526 6.392248 4.315484 2.784081 4.716413 4.715834 0.000000 4.528108 3.414152 2.116388 2.570854 3.956060 2.337130 6.339769 6.629214 6.936283 4.754099 3.827942 5.524333 4.672782 1.102302 0.000000 4.403884 3.122707 2.514871 3.590619 4.740265 3.852221 6.627539 7.255748 7.112050 5.077243 3.029665 5.157828 5.662658 1.532709 2.143592 0.000000 5.469457 4.152201 3.468752 4.476870 5.715904 4.554488 7.702185 8.289778 8.180861 6.134842 3.963733 6.212342 6.593795 2.175292 2.475129 1.100196 0.000000 4.486159 3.404261 2.754186 3.527829 4.580959 3.723027 6.454465 7.056414 7.086736 4.986561 3.512899 5.266598 5.408054 2.188190 2.501740 1.099802 1.781557 0.000000 4.175954 2.906482 2.821192 4.083642 5.043596 4.578052 6.570865 7.353102 6.906890 5.091689 2.462947 4.732118 6.053276 2.188634 3.075484 1.101349 1.776450 1.779581 0.000000 4.403889 3.126571 2.514480 3.583582 4.732889 3.840471 6.648699 7.127662 6.877501 5.074689 3.037043 5.157665 5.651630 1.532795 2.143604 2.537117 2.781843 3.499582 2.808924 0.000000 4.486735 3.410865 2.753855 3.515698 4.568160 3.702093 6.492169 6.829327 6.678572 4.982569 3.524384 5.266962 5.388462 2.188265 2.501441 3.499563 3.790318 4.350383 3.823274 1.099812 0.000000 5.469382 4.155017 3.468573 4.471458 5.709955 4.544884 7.720738 8.176505 7.974886 6.132788 3.969110 6.212023 6.584529 2.175484 2.475591 2.781636 2.572856 3.790408 3.150340 1.100202 1.781558 0.000000 4.174996 2.909914 2.820095 4.076449 5.035488 4.567170 6.591978 7.220946 6.654879 5.088056 2.471642 4.730996 6.041664 2.188484 3.075362 2.809127 3.151343 3.823168 2.631980 1.101363 1.779578 1.776633 0.000000 3.019222 4.268879 4.859861 4.375840 3.160138 5.198413 1.227888 2.040058 2.036655 2.273731 5.030656 2.984433 3.237695 6.335017 6.761291 6.781829 7.873513 6.444433 6.679734 7.230248 7.232675 8.268315 7.150038 0.000000 C8H14BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.90329999999999 AuxInfo=1/0/N:16,20,2,4,1,5,14,3,7,10/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.4/rA:24nC3C3C3C3C3HB4HHNHHHCHCHHHCHHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s2;s1;s5;s3;s14;s14;s16;s16;s16;s14;s20;s20;s20;s7;/rC:-1.3718,-1.14,-.0324;.0078,-1.0357,-.019;.6155,.2265,.0025;-.2365,1.3327,.0097;-1.6127,1.1527,-.0042;.1663,2.3472,.0229;-3.7737,-.2452,.0282;-4.2531,.8083,-.3728;-4.0303,-1.2022,-.6932;-2.1706,-.0625,-.0211;.6038,-1.9498,-.0293;-1.8861,-2.1018,-.0534;-2.3124,1.9895,-.0026;2.1216,.3837,.0132;2.3308,1.4658,.0346;2.7358,-.2361,1.2732;3.8203,-.0529,1.2999;2.2939,.1895,2.1859;2.5817,-1.3263,1.2993;2.7481,-.1884,-1.2634;2.3154,.272,-2.1636;3.8329,-.0052,-1.2725;2.5934,-1.2766,-1.3322;-4.0417,-.4665,1.2059; 3.3062149 0.7297910 0.6911998 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -392.486956420989 -392.486956421 1 3.877554796100e+02 -1.918332984697e+03 6.313522119929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572761466 LenY= 1572712625 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7237 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=508169569. 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= 22155 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.53D-15 1.33D-09 XBig12= 6.36D+01 3.96D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.53D-15 1.33D-09 XBig12= 6.06D+00 5.80D-01. 72 vectors produced by pass 2 Test12= 8.53D-15 1.33D-09 XBig12= 1.05D-01 7.17D-02. 72 vectors produced by pass 3 Test12= 8.53D-15 1.33D-09 XBig12= 9.15D-04 4.46D-03. 72 vectors produced by pass 4 Test12= 8.53D-15 1.33D-09 XBig12= 4.54D-06 2.88D-04. 72 vectors produced by pass 5 Test12= 8.53D-15 1.33D-09 XBig12= 2.46D-08 2.09D-05. 49 vectors produced by pass 6 Test12= 8.53D-15 1.33D-09 XBig12= 9.54D-11 7.37D-07. 10 vectors produced by pass 7 Test12= 8.53D-15 1.33D-09 XBig12= 3.43D-13 5.47D-08. 3 vectors produced by pass 8 Test12= 8.53D-15 1.33D-09 XBig12= 1.32D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 494 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.703 1.332 104.645 -1.267 0.214 75.823 137.910 1.100 128.198 -0.950 0.434 84.202 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1052.400S Wed Sep 4 10:38:31 2024 -14.51642 -10.37116 -10.37092 -10.35636 -10.34005 -10.33955 -10.33701 -10.31580 -10.31571 -6.78037 -1.09521 -0.96345 -0.89408 -0.89174 -0.79956 -0.76929 -0.76014 -0.69303 -0.66135 -0.62344 -0.58229 -0.57890 -0.55392 -0.54720 -0.54292 -0.52042 -0.51836 -0.49301 -0.48360 -0.45502 -0.45003 -0.43760 -0.41774 -0.40536 -0.37661 -0.34412 -0.32677 0.00106 0.02253 0.11294 0.13338 0.14212 0.17079 0.17653 0.17788 0.18373 0.19197 0.20983 0.21749 0.22765 0.23363 0.24250 0.25277 0.26322 0.26625 0.29395 0.31009 0.31284 0.32460 0.32958 0.36670 0.37520 0.39152 0.40104 0.42366 0.44439 0.45936 0.47255 0.48419 0.48571 0.50046 0.50406 0.50813 0.52931 0.53969 0.56163 0.57600 0.60077 0.63424 0.65048 0.65823 0.67068 0.67238 0.69476 0.70488 0.70771 0.71611 0.72790 0.73753 0.74425 0.74884 0.75610 0.76206 0.77306 0.77566 0.78238 0.78909 0.79951 0.80610 0.81389 0.82145 0.83266 0.84256 0.85852 0.89136 0.92364 0.95454 0.97216 1.02715 1.08246 1.10304 1.12261 1.14101 1.17095 1.17907 1.18844 1.20229 1.29229 1.29718 1.33245 1.33662 1.37011 1.39777 1.40007 1.41585 1.43721 1.44363 1.50275 1.54850 1.55296 1.58152 1.59586 1.61057 1.62130 1.62833 1.66148 1.71569 1.72728 1.76861 1.77226 1.77435 1.81178 1.82509 1.83653 1.85096 1.85325 1.85880 1.86825 1.88120 1.89907 1.91216 1.92325 1.93182 1.94107 1.94850 1.95892 1.98890 2.00647 2.01326 2.02420 2.03457 2.04062 2.05674 2.09208 2.11285 2.13060 2.17428 2.20139 2.20579 2.24014 2.28224 2.31007 2.31394 2.32735 2.36253 2.38089 2.39606 2.42014 2.44267 2.45193 2.47773 2.48941 2.57034 2.59348 2.60639 2.63336 2.65428 2.65771 2.66985 2.69072 2.71386 2.72882 2.73345 2.77122 2.78206 2.85531 2.87461 2.91790 2.96024 2.97171 2.97327 3.01535 3.01819 3.07741 3.07873 3.14077 3.17109 3.20043 3.39042 3.70217 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C H B H H N H H H C H C H H H C H H H H 0.113271 -0.065696 0.029064 -0.068981 0.114472 0.036574 -0.101730 -0.121327 -0.114506 -0.078294 0.038820 0.072476 0.068960 -0.116375 0.029741 -0.021838 0.047750 0.050240 0.037196 -0.021129 0.049786 0.047828 0.037053 -0.063354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 10 14 16 20 C C C C C B N C C C 0.185747 -0.026876 0.029064 -0.032407 0.183432 -0.400918 -0.078294 -0.086634 0.113347 0.113537 0.00000 3.06091015e+00 2.92391192e-01 -2.75084632e-02 1.45703316e+02 1.33184574e+00 1.04645410e+02 -1.26699342e+00 2.14499367e-01 7.58226251e+01 -0.0004 -0.0001 0.0008 3.2365 4.9187 11.9377 31.0671 42.5370 90.5273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0415 42.4979 90.5228 190.7432 194.6652 240.0167 268.0654 290.6017 347.9747 360.1718 414.1044 441.2074 526.1018 571.2982 642.4573 687.6397 767.2695 803.1177 860.9000 890.8968 922.7184 938.3207 939.2082 947.5657 977.0421 1017.0360 1029.1958 1073.6852 1081.7177 1117.9445 1141.0938 1144.0897 1162.0670 1167.4326 1177.1392 1192.1727 1234.1828 1255.3142 1316.4926 1343.4137 1345.6891 1388.2726 1399.8341 1415.2958 1467.1489 1472.2479 1483.9938 1486.1666 1491.5784 1556.2795 1659.3903 1723.4335 2426.5680 2492.1319 2509.2299 3051.7270 3053.0149 3073.7069 3147.2551 3150.2913 3157.0410 3158.1614 3223.6501 3227.4640 3248.3183 3251.6723 2.7638 1.0889 2.8390 2.6068 2.7044 1.0882 1.1037 2.7800 2.5632 3.5120 2.7320 3.0445 3.0137 2.5301 3.3562 6.7711 2.5976 4.0814 1.4737 1.2481 2.3247 1.2962 1.1734 1.4312 1.4363 1.4439 1.4152 2.5811 1.9049 2.1321 1.3534 2.2753 1.1323 1.0793 1.7648 1.1772 1.1945 1.7831 2.6913 2.0008 1.3397 1.6306 1.3062 1.2500 1.0413 1.0472 1.1752 1.7833 1.2068 2.7614 7.6361 6.3583 1.0271 1.1125 1.1165 1.0365 1.0372 1.0865 1.1042 1.1031 1.1051 1.1049 1.0926 1.0917 1.0959 1.0991 0.0016 0.0012 0.0137 0.0559 0.0604 0.0369 0.0467 0.1383 0.1829 0.2684 0.2760 0.3492 0.4915 0.4865 0.8162 1.8864 0.9010 1.5510 0.6435 0.5836 1.1662 0.6724 0.6098 0.7571 0.8079 0.8800 0.8832 1.7531 1.3133 1.5700 1.0383 1.7548 0.9009 0.8667 1.4408 0.9858 1.0720 1.6555 2.7482 2.1275 1.4294 1.8515 1.5081 1.4753 1.3206 1.3373 1.5248 2.3206 1.5819 3.9405 12.3884 11.1271 3.5633 4.0708 4.1418 5.6873 5.6958 6.0480 6.4444 6.4502 6.4893 6.4930 6.6899 6.7001 6.8130 6.8470 0.3550 0.3663 5.7829 4.0886 5.8863 0.0805 0.7859 1.5208 7.1997 0.4926 0.0017 0.8709 0.1144 15.4964 0.1364 0.0053 3.1564 4.6622 40.1186 0.2955 3.2723 13.1805 3.0006 5.6658 0.2658 0.6384 0.0534 10.8824 20.7221 53.1095 2.8472 0.1564 1.4883 1.9235 5.0730 101.8138 0.8074 5.3350 8.6211 0.2114 0.3751 5.7961 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39.137832 0.134329e-91 -91.871830 -211.542707 1 0.666950e+01 0.824093 1.897544 2 0.486758e+01 0.687313 1.582596 3 0.227110e+01 0.356236 0.820263 4 0.104898e+01 0.020768 0.047819 5 0.102636e+01 0.011300 0.026020 6 0.816939e+00 -0.087810 -0.202190 7 0.721657e+00 -0.141669 -0.326205 8 0.657843e+00 -0.181878 -0.418789 9 0.530904e+00 -0.274984 -0.633173 10 0.508839e+00 -0.293420 -0.675624 11 0.425924e+00 -0.370668 -0.853494 12 0.391436e+00 -0.407339 -0.937932 13 0.305091e+00 -0.515571 -1.187147 14 0.269050e+00 -0.570167 -1.312859 0.239552e+04 3.379400 7.781357 1 0.718821e+01 0.856621 1.972442 2 0.539319e+01 0.731846 1.685137 3 0.282549e+01 0.451093 1.038680 4 0.166205e+01 0.220644 0.508052 5 0.164167e+01 0.215287 0.495716 6 0.145780e+01 0.163699 0.376932 7 0.137795e+01 0.139232 0.320594 8 0.132629e+01 0.122639 0.282387 9 0.122929e+01 0.089653 0.206434 10 0.121338e+01 0.083998 0.193413 11 0.115682e+01 0.063265 0.145674 12 0.113500e+01 0.054995 0.126631 13 0.108573e+01 0.035722 0.082253 14 0.106779e+01 0.028487 0.065593 0.100000e+01 0.000000 0.000000 0.617366e+08 7.790543 17.938387 0.672050e+06 5.827401 13.418088 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7801 0.7432 -0.0699 7.8158 -90.3560 -56.7853 -66.1590 -2.5615 0.2299 0.1220 -19.2559 14.3148 4.9411 -2.5615 0.2299 0.1220 179.9783 3.6240 -0.7080 8.2316 12.4101 -0.4648 17.5001 1.8073 0.1164 -0.1280 -2653.1213 -317.2444 -256.0658 -41.1836 1.6910 -14.1120 0.6112 2.9870 0.0265 -416.0939 -421.9354 -107.6392 0.4085 -0.8486 -3.2815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -392.4869564 1.745E-9 2.982E-6 0.2070825 0.2177399 -392.2692165 -392.2682724 -392.3168273 -14.2985262,10.6240965,3.6744296,-2.0170039,0.1879404,-0.0966433 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0.000001056 0.000001349 0.000000408 0.000001555 0.000000982 -0.000000142 -0.000002512 0.000003379 0.000002265 0.000001013 0.000000589 -0.000000608 0.000000558 0.000000719 -0.000000889 0.000001043 -0.000000190 0.000000288 0.000005912 -0.000000724 -0.000007377 120.90329999999999 AuxInfo=1/0/N:16,20,2,4,1,5,14,3,7,10/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.4/rA:24nC3C3C3C3C3HB4HHNHHHCHCHHHCHHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s2;s1;s5;s3;s14;s14;s16;s16;s16;s14;s20;s20;s20;s7;/rC:-1.4083,-1.1484,-.011;-.0292,-1.0372,.0022;.5725,.228,-.0086;-.2846,1.3299,-.0323;-1.6599,1.1431,-.044;.1133,2.3463,-.0452;-3.8145,-.2637,.0213;-4.298,.7766,-.4083;-4.0652,-1.2406,-.675;-2.2121,-.0748,-.0298;.5711,-1.9485,.0172;-1.9181,-2.1129,-.0075;-2.3636,1.9763,-.0659;2.0779,.3925,.0008;2.282,1.4757,-.0061;2.6924,-.1909,1.278;3.776,-.0018,1.3018;2.2466,.2567,2.1782;2.5434,-1.2807,1.3326;2.7096,-.2102,-1.259;2.2765,.2241,-2.1719;3.7935,-.0223,-1.2709;2.5601,-1.3006,-1.2993;-4.0838,-.4549,1.2039; Gaussian 16 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 66 C1[X(C8H14BN)] 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 0 0 0 0 0 0 120.90329999999999 AuxInfo=1/0/N:16,20,2,4,1,5,14,3,7,10/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.4/rA:24nC3C3C3C3C3HB4HHNHHHCHCHHHCHHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s2;s1;s5;s3;s14;s14;s16;s16;s16;s14;s20;s20;s20;s7;/rC:-1.4083,-1.1484,-.011;-.0292,-1.0372,.0022;.5725,.228,-.0086;-.2846,1.3299,-.0323;-1.6599,1.1431,-.044;.1133,2.3463,-.0452;-3.8145,-.2637,.0213;-4.298,.7766,-.4083;-4.0652,-1.2406,-.675;-2.2121,-.0748,-.0298;.5711,-1.9485,.0172;-1.9181,-2.1129,-.0075;-2.3636,1.9763,-.0659;2.0779,.3925,.0008;2.282,1.4757,-.0061;2.6924,-.1909,1.278;3.776,-.0018,1.3018;2.2466,.2567,2.1782;2.5434,-1.2807,1.3326;2.7096,-.2102,-1.259;2.2765,.2241,-2.1719;3.7935,-.0223,-1.2709;2.5601,-1.3006,-1.2993;-4.0838,-.4549,1.2039; chk=42_HAT_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 1 11 1 1 14 1 1 1 12 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 3 1 1 2 1 1 1 0 1 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "42_HAT_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 506 A 506 748 570 37 37 506.7536595982 24 24 24 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 -0.0153229246 0.000000 1.383600 0.000000 2.412026 1.401014 0.000000 2.721204 2.381112 1.396279 0.000000 2.305504 2.723078 2.413005 1.387966 0.000000 3.811691 3.386802 2.167811 1.091565 2.142903 0.000000 2.563881 3.863530 4.414558 3.873266 2.573993 4.716354 0.000000 3.494825 4.656277 4.917612 4.068758 2.688237 4.696366 1.224964 0.000000 2.740149 4.097425 4.910105 4.616628 3.444658 5.542783 1.225605 2.048029 0.000000 1.341300 2.385867 2.801143 2.385052 1.337334 3.357025 1.614245 2.284522 2.282375 0.000000 2.135165 1.091369 2.176631 3.388637 3.813056 4.319559 4.698066 5.596013 4.740802 3.355494 0.000000 1.090939 2.173689 3.417971 3.810707 3.266406 4.900195 2.648891 3.764787 2.411718 2.059290 2.494704 0.000000 3.267883 3.812471 3.417680 2.177354 1.090759 2.504474 2.670243 2.301881 3.689851 2.056984 4.901345 4.113759 0.000000 3.811522 2.546351 1.514342 2.541895 3.812675 2.771028 5.928801 6.400526 6.392248 4.315484 2.784081 4.716413 4.715834 0.000000 4.528108 3.414152 2.116388 2.570854 3.956060 2.337130 6.339769 6.629214 6.936283 4.754099 3.827942 5.524333 4.672782 1.102302 0.000000 4.403884 3.122707 2.514871 3.590619 4.740265 3.852221 6.627539 7.255748 7.112050 5.077243 3.029665 5.157828 5.662658 1.532709 2.143592 0.000000 5.469457 4.152201 3.468752 4.476870 5.715904 4.554488 7.702185 8.289778 8.180861 6.134842 3.963733 6.212342 6.593795 2.175292 2.475129 1.100196 0.000000 4.486159 3.404261 2.754186 3.527829 4.580959 3.723027 6.454465 7.056414 7.086736 4.986561 3.512899 5.266598 5.408054 2.188190 2.501740 1.099802 1.781557 0.000000 4.175954 2.906482 2.821192 4.083642 5.043596 4.578052 6.570865 7.353102 6.906890 5.091689 2.462947 4.732118 6.053276 2.188634 3.075484 1.101349 1.776450 1.779581 0.000000 4.403889 3.126571 2.514480 3.583582 4.732889 3.840471 6.648699 7.127662 6.877501 5.074689 3.037043 5.157665 5.651630 1.532795 2.143604 2.537117 2.781843 3.499582 2.808924 0.000000 4.486735 3.410865 2.753855 3.515698 4.568160 3.702093 6.492169 6.829327 6.678572 4.982569 3.524384 5.266962 5.388462 2.188265 2.501441 3.499563 3.790318 4.350383 3.823274 1.099812 0.000000 5.469382 4.155017 3.468573 4.471458 5.709955 4.544884 7.720738 8.176505 7.974886 6.132788 3.969110 6.212023 6.584529 2.175484 2.475591 2.781636 2.572856 3.790408 3.150340 1.100202 1.781558 0.000000 4.174996 2.909914 2.820095 4.076449 5.035488 4.567170 6.591978 7.220946 6.654879 5.088056 2.471642 4.730996 6.041664 2.188484 3.075362 2.809127 3.151343 3.823168 2.631980 1.101363 1.779578 1.776633 0.000000 3.019222 4.268879 4.859861 4.375840 3.160138 5.198413 1.227888 2.040058 2.036655 2.273731 5.030656 2.984433 3.237695 6.335017 6.761291 6.781829 7.873513 6.444433 6.679734 7.230248 7.232675 8.268315 7.150038 0.000000 C8H14BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.90329999999999 AuxInfo=1/0/N:16,20,2,4,1,5,14,3,7,10/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.4/rA:24nC3C3C3C3C3HB4HHNHHHCHCHHHCHHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s2;s1;s5;s3;s14;s14;s16;s16;s16;s14;s20;s20;s20;s7;/rC:-1.3718,-1.14,-.0324;.0078,-1.0357,-.019;.6155,.2265,.0025;-.2365,1.3327,.0097;-1.6127,1.1527,-.0042;.1663,2.3472,.0229;-3.7737,-.2452,.0282;-4.2531,.8083,-.3728;-4.0303,-1.2022,-.6932;-2.1706,-.0625,-.0211;.6038,-1.9498,-.0293;-1.8861,-2.1018,-.0534;-2.3124,1.9895,-.0026;2.1216,.3837,.0132;2.3308,1.4658,.0346;2.7358,-.2361,1.2732;3.8203,-.0529,1.2999;2.2939,.1895,2.1859;2.5817,-1.3263,1.2993;2.7481,-.1884,-1.2634;2.3154,.272,-2.1636;3.8329,-.0052,-1.2725;2.5934,-1.2766,-1.3322;-4.0417,-.4665,1.2059; 3.3062149 0.7297910 0.6911998 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= 568 568 568 568 568 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -392.708845206176 -392.806371564908 -0.097526358732 -392.907428488826 -0.101056923918 -392.907567288293 -0.000138799467 -392.907592997348 -0.000025709055 -392.907599390482 -0.000006393134 -392.907599686251 -0.000000295769 -392.907599738603 -0.000000052352 -392.907599747247 -0.000000008644 -392.907599748706 -0.000000001459 -392.907599748844 -0.000000000138 -392.907599748857 -0.000000000013 -392.907599749 12 3.904886213787e+02 -1.922012349238e+03 6.318777914368e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572201778 LenY= 1571876308 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. PT1709.500S Wed Sep 4 10:40:58 2024 -14.50564 -10.35724 -10.35692 -10.34447 -10.32584 -10.32578 -10.32555 -10.30048 -10.30038 -6.76780 -1.10010 -0.96893 -0.89927 -0.89703 -0.80647 -0.77248 -0.76344 -0.69583 -0.66253 -0.62079 -0.58439 -0.57940 -0.55326 -0.54543 -0.54147 -0.52146 -0.51801 -0.49363 -0.48183 -0.45473 -0.45039 -0.43737 -0.41883 -0.40438 -0.37438 -0.34918 -0.33061 -0.00054 0.02063 0.09019 0.11414 0.12262 0.13722 0.13865 0.15429 0.15826 0.16386 0.16693 0.17590 0.18260 0.18689 0.19468 0.20313 0.20632 0.21234 0.21711 0.23546 0.24249 0.25049 0.26227 0.26314 0.26656 0.27671 0.28799 0.28916 0.30255 0.30962 0.32305 0.33144 0.33623 0.33953 0.34740 0.36737 0.36794 0.37440 0.38267 0.39544 0.40636 0.41107 0.42493 0.43449 0.43719 0.44497 0.46279 0.46585 0.47152 0.47935 0.48229 0.48637 0.49462 0.50026 0.51296 0.51640 0.52529 0.52903 0.53647 0.54524 0.54646 0.54954 0.55040 0.57263 0.58552 0.58578 0.61091 0.61499 0.63771 0.64124 0.64619 0.67106 0.67411 0.68193 0.69682 0.70395 0.71167 0.72296 0.72457 0.73551 0.73770 0.77298 0.77961 0.79807 0.80247 0.81234 0.82279 0.83113 0.83585 0.84251 0.86437 0.87526 0.88174 0.89334 0.90086 0.92339 0.93020 0.94138 0.94880 0.95925 0.96537 0.98007 0.98386 0.99243 0.99780 1.00442 1.02742 1.03043 1.03585 1.04488 1.06758 1.07545 1.08792 1.09481 1.10335 1.11944 1.13107 1.14616 1.16903 1.17975 1.18544 1.19171 1.19801 1.21067 1.21631 1.23166 1.25728 1.27223 1.27799 1.29255 1.29675 1.30416 1.31007 1.33443 1.34299 1.35414 1.36029 1.37597 1.39166 1.40138 1.41089 1.41912 1.42706 1.43759 1.45012 1.45747 1.47448 1.48917 1.49849 1.51205 1.51354 1.52157 1.53000 1.53421 1.54869 1.55451 1.55722 1.56478 1.57195 1.57677 1.58312 1.59923 1.61299 1.62495 1.62755 1.63459 1.65896 1.66849 1.70658 1.71017 1.71745 1.72637 1.73779 1.74133 1.76193 1.76992 1.79212 1.82146 1.83588 1.85239 1.87451 1.88544 1.89105 1.90588 1.94988 1.99652 2.00368 2.03968 2.04282 2.07451 2.11252 2.11597 2.12747 2.13923 2.16262 2.17315 2.18284 2.19535 2.20548 2.23234 2.24896 2.26519 2.28105 2.30241 2.31452 2.33503 2.34843 2.38844 2.40406 2.41349 2.44281 2.46983 2.48953 2.50714 2.51620 2.52665 2.54538 2.55131 2.56260 2.58520 2.59875 2.61065 2.61608 2.64624 2.67998 2.69671 2.71257 2.73131 2.74300 2.79396 2.79688 2.81975 2.82886 2.83629 2.84160 2.86715 2.86875 2.87987 2.88367 2.88570 2.90219 2.90878 2.94855 2.95150 2.97035 2.97152 2.98835 3.00107 3.00516 3.01922 3.02844 3.07373 3.07621 3.08752 3.09108 3.10969 3.12176 3.12689 3.13050 3.13548 3.15777 3.17022 3.17867 3.19882 3.20470 3.21846 3.21970 3.22607 3.24104 3.24304 3.25443 3.25770 3.27176 3.28219 3.29047 3.29711 3.31493 3.33147 3.33789 3.35047 3.36882 3.37114 3.37838 3.38847 3.40679 3.41296 3.43879 3.44034 3.45352 3.46206 3.48221 3.49324 3.49951 3.52082 3.52252 3.52874 3.55099 3.56015 3.56455 3.57350 3.59282 3.61286 3.61504 3.62207 3.65395 3.66483 3.67742 3.69327 3.70922 3.71607 3.71984 3.72789 3.73439 3.77179 3.78541 3.79079 3.80451 3.81969 3.83701 3.84804 3.86306 3.86970 3.88741 3.90042 3.91113 3.91961 3.93257 3.93840 3.95089 3.95870 3.96211 3.98559 4.00323 4.00615 4.01007 4.03174 4.04600 4.05550 4.06588 4.07653 4.07843 4.09536 4.10402 4.11775 4.12120 4.12461 4.13521 4.15585 4.16555 4.17398 4.17678 4.19306 4.20409 4.21479 4.22627 4.23115 4.24064 4.25374 4.26799 4.28159 4.30060 4.30441 4.32410 4.34325 4.34935 4.36247 4.36793 4.37421 4.39568 4.39829 4.40837 4.41485 4.42189 4.44159 4.45105 4.46246 4.47414 4.50896 4.52050 4.53662 4.56175 4.58369 4.60629 4.61668 4.63254 4.64984 4.67033 4.67775 4.70091 4.71591 4.73514 4.73898 4.77449 4.77781 4.78260 4.79865 4.81308 4.81704 4.83502 4.83861 4.88151 4.88430 4.90140 4.91679 4.93623 4.95240 4.96840 4.98229 5.02899 5.03268 5.04373 5.06740 5.08427 5.09833 5.10668 5.12781 5.15810 5.16725 5.17579 5.19252 5.20806 5.21746 5.23798 5.24662 5.27981 5.29432 5.31341 5.34051 5.35053 5.36991 5.37822 5.39359 5.39668 5.40431 5.44510 5.45048 5.45749 5.47465 5.47546 5.53252 5.54339 5.54380 5.56542 5.61455 5.61998 5.63561 5.70524 5.73154 5.75864 5.78640 5.79584 5.82424 5.84915 6.02229 6.03978 6.13403 6.20087 6.30196 6.72190 16.03056 22.91699 23.24830 23.27260 23.32339 23.51987 23.62854 23.77100 23.81652 32.96358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C H B H H N H H H C H C H H H C H H H H 0.046968 -0.155715 0.052463 -0.142852 0.067440 0.114886 -0.352894 -0.051598 -0.043689 -0.025162 0.115765 0.129354 0.128291 0.045377 0.039480 -0.248937 0.089519 0.100248 0.077262 -0.248520 0.099904 0.089528 0.077268 -0.004385 -0.00000 7.7068 0.7847 -0.0955 7.7473 -90.1780 -56.9587 -66.6478 -2.4630 0.3689 0.1445 -18.9165 14.3028 4.6137 -2.4630 0.3689 0.1445 178.2644 3.9548 -0.9759 8.7813 12.9997 -1.0986 18.3813 2.1094 0.1609 -0.2135 -2668.6427 -320.6822 -263.0387 -38.8364 4.8039 -14.6052 0.6543 4.1492 0.1430 -423.0730 -430.6858 -110.5013 0.8573 -1.0205 -3.6622 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-04T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-392.9075997 RMSD=5.450e-09 Dipole=3.030686,0.3219624,-0.0400456 Quadrupole=-14.0472958,10.6166339,3.430662,-1.9397881,0.2901274,-0.0855713 PG=C01 [X(C8H14B1N1)] 0 -1.4082666463 -1.148377174 -0.0110408878 0 -0.0292032787 -1.0372056045 0.0021713147 0 0.5725316874 0.2279587228 -0.0085630427 0 -0.2846278979 1.3299154367 -0.0323183017 0 -1.6599164679 1.1431147559 -0.043997423 0 0.1133483796 2.3462625695 -0.0452484395 0 -3.8144614778 -0.26369335 0.0213227992 0 -4.2980056917 0.7765564314 -0.408331563 0 -4.0651650961 -1.2406487592 -0.6749633946 0 -2.2121199287 -0.074805681 -0.0297739087 0 0.5711023151 -1.948518921 0.0172390362 0 -1.9180595118 -2.1128697362 -0.0074650525 0 -2.3635595581 1.9762772745 -0.0659253353 0 2.0778766113 0.392520665 0.0007847036 0 2.2819529474 1.4757447353 -0.0061427138 0 2.6924458612 -0.1908602456 1.277956088 0 3.7760210673 -0.0018446495 1.3018144186 0 2.2466469307 0.2567343157 2.1782268086 0 2.5434098202 -1.2807098727 1.3325874288 0 2.709573502 -0.2102128307 -1.2590297089 0 2.2765093531 0.2241295212 -2.1719310263 0 3.7935387859 -0.0222700587 -1.2709004065 0 2.5600946621 -1.3006424366 -1.2992640498 0 -4.0838354383 -0.4549309482 1.2039358463