Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 42 42 228 (5D, 7F) def2SVP 66 66 C1[X(C10H12BN)] C1[X(C10H12BN)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 144.9247 0 1 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.541,1.1867,-.0011;2.908,1.1999,-.0013;3.6509,0,-.0003;2.9079,-1.2,.0011;1.541,-1.1866,.0013;.7951,0,.0002;4.7403,0,-.0005;.9664,2.1088,-.0021;3.4109,2.1689,-.0024;3.4108,-2.1689,.0022;.9664,-2.1088,.0027;-1.4854,1.3193,.0012;-1.4853,-1.3193,-.0009;-2.8306,1.2674,.0012;-1.0433,2.321,.0026;-2.8305,-1.2674,-.0011;-1.0432,-2.321,-.0021;-3.6224,0,-.0003;-3.4223,2.191,.0024;-3.4223,-2.191,-.0023;-4.3085,-.0008,.869;-4.3075,.0006,-.8705;-.6563,0,.0002;-.6399,.001,-1.1797; /usr/local/CompChem/Gaussian/g16/g16 Output=35_HAT_p.log chk=35_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 14 1 1 1 1 1 12 12 12 1 12 1 12 1 1 1 1 11 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 0 1 1 1 1 3 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 R25 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 16 18 18 23 2 6 8 3 9 4 7 5 10 6 11 23 14 15 23 16 17 23 18 19 18 20 21 22 24 1.367 1.4016 1.0865 1.4113 1.0917 1.4113 1.0894 1.367 1.0917 1.4016 1.0865 1.4513 1.3461 1.0949 1.5582 1.3461 1.0949 1.5582 1.4945 1.0969 1.4945 1.0969 1.1075 1.1075 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|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 18 13 13 18 14 14 14 16 16 21 6 6 6 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 23 23 15 23 23 17 23 23 18 19 19 18 20 20 16 21 22 21 22 22 12 13 24 13 24 24 122.7107 121.3709 115.9184 121.2074 117.9863 120.8063 116.4717 121.7658 121.7625 121.2068 120.8048 117.9884 122.7119 121.3733 115.9148 115.6915 122.1538 122.1547 116.0225 119.9401 124.0374 116.0243 119.9356 124.0401 124.2032 120.4412 115.3556 124.2085 120.4413 115.3502 116.0053 109.1489 109.1494 109.1561 109.1401 103.5071 122.1492 122.1436 89.2027 115.7072 90.423 90.4242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 23 23 14 14 14 15 15 15 17 17 23 23 16 16 16 17 17 17 12 12 12 19 19 19 13 13 13 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 240 A 228 A 384 240 619.9159246767 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 28 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00174 0.00529 0.00899 0.01199 0.01578 0.01621 0.01789 0.01830 0.01881 0.01956 0.02095 0.02123 0.02249 0.02290 0.02328 0.02412 0.03828 0.04421 0.05770 0.06114 0.06836 0.10573 0.11709 0.11924 0.12367 0.13198 0.14994 0.15900 0.15990 0.16009 0.16011 0.16044 0.16170 0.16394 0.16859 0.19777 0.21603 0.21935 0.22090 0.22243 0.23600 0.26210 0.27127 0.28107 0.32397 0.32676 0.32843 0.32992 0.34027 0.34067 0.34187 0.34257 0.34622 0.34624 0.34888 0.35262 0.35568 0.40574 0.42660 0.44790 0.46150 0.48719 0.52056 0.53337 0.56246 -2.74747707e-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 R25 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 D55 D56 D57 D58 D59 D60 D61 D62 2.62615 2.52553 2.06169 2.62971 2.06049 2.63468 2.06334 2.61990 2.06050 2.53206 2.06378 3.13290 2.53338 2.07767 3.02951 2.53335 2.07767 3.02947 2.84226 2.07611 2.84226 2.07611 2.09327 2.09297 2.32712 2.12642 2.14353 2.01323 2.07405 2.08827 2.12086 2.07448 2.10462 2.10408 2.07469 2.11999 2.08851 2.12597 2.14610 2.01111 2.09076 2.11809 2.07434 2.03700 2.13724 2.10884 2.03699 2.13727 2.10882 2.16958 2.10592 2.00741 2.16956 2.10593 2.00741 2.01570 1.91025 1.90308 1.91025 1.90308 1.81023 1.86479 1.86487 1.79134 1.93574 1.99564 1.99568 0.00002 -3.14158 3.14156 -0.00004 -0.00002 3.14152 -3.14157 -0.00002 0.00001 3.14158 -3.14158 -0.00001 -0.00004 3.14159 3.14158 0.00003 0.00004 -3.14157 -3.14159 -0.00001 -0.00001 -3.14155 -3.14159 0.00005 -2.10471 2.10552 0.00036 1.03683 -1.03613 -3.14128 3.12333 0.00818 -0.00266 -3.11781 -2.05987 -0.03361 2.25424 1.09796 3.12421 -0.87112 -3.12327 -0.00816 0.00265 3.11776 2.05982 0.03362 -2.25421 -1.09807 -3.12428 0.87107 0.04069 2.20536 -2.10867 -3.12600 -0.96133 1.00783 -0.04069 -2.20535 2.10867 3.12604 0.96138 -1.00779 0.00000 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 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00001 -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 -0.00004 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00011 -0.00000 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00010 -0.00000 -0.00010 -0.00054 -0.00053 -0.00051 -0.00044 -0.00043 -0.00041 -0.00001 -0.00000 -0.00001 0.00000 0.00007 0.00004 0.00003 0.00007 0.00004 0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00004 -0.00005 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00003 0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00005 -0.00003 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00003 -0.00006 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00004 0.00003 0.00012 -0.00002 0.00007 -0.00001 0.00003 -0.00002 0.00002 0.00005 0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 0.00001 -0.00008 -0.00002 -0.00011 -0.00053 -0.00052 -0.00050 -0.00044 -0.00043 -0.00041 -0.00003 -0.00002 -0.00000 0.00001 0.00007 0.00002 0.00003 0.00010 0.00005 0.00006 -0.00003 -0.00000 0.00002 0.00005 -0.00003 -0.00003 -0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00000 -0.00003 -0.00002 -0.00002 -0.00005 -0.00000 -0.00000 0.00002 -0.00003 -0.00003 -0.00001 2.62616 2.52553 2.06169 2.62970 2.06049 2.63469 2.06334 2.61989 2.06050 2.53207 2.06377 3.13287 2.53337 2.07766 3.02952 2.53337 2.07767 3.02951 2.84225 2.07611 2.84225 2.07611 2.09328 2.09297 2.32710 2.12643 2.14352 2.01324 2.07406 2.08826 2.12086 2.07447 2.10464 2.10407 2.07469 2.11999 2.08850 2.12598 2.14608 2.01113 2.09074 2.11813 2.07431 2.03700 2.13724 2.10884 2.03700 2.13725 2.10883 2.16958 2.10593 2.00741 2.16957 2.10593 2.00741 2.01571 1.91025 1.90309 1.91025 1.90309 1.81020 1.86482 1.86481 1.79135 1.93575 1.99566 1.99567 -0.00001 3.14159 3.14159 -0.00000 0.00001 -3.14154 -3.14159 0.00005 -0.00000 -3.14158 3.14159 0.00001 0.00001 -3.14158 3.14159 -0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14155 3.14158 -0.00005 -2.10525 2.10499 -0.00013 1.03639 -1.03656 3.14150 3.12330 0.00816 -0.00266 -3.11780 -2.05979 -0.03359 2.25427 1.09806 3.12426 -0.87106 -3.12330 -0.00816 0.00267 3.11781 2.05980 0.03359 -2.25427 -1.09805 -3.12425 0.87107 0.04068 2.20535 -2.10870 -3.12602 -0.96135 1.00778 -0.04069 -2.20536 2.10870 3.12601 0.96134 -1.00779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001427 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.108876e-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 R25 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 16 18 18 23 2 6 8 3 9 4 7 5 10 6 11 23 14 15 23 16 17 23 18 19 18 20 21 22 24 1.3897 1.3365 1.091 1.3916 1.0904 1.3942 1.0919 1.3864 1.0904 1.3399 1.0921 1.6579 1.3406 1.0995 1.6031 1.3406 1.0995 1.6031 1.5041 1.0986 1.5041 1.0986 1.1077 1.1076 1.2315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 18 13 13 18 14 14 14 16 16 21 6 6 6 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 23 23 15 23 23 17 23 23 18 19 19 18 20 20 16 21 22 21 22 22 12 13 24 13 24 24 121.835 122.8155 115.3495 118.8345 119.6492 121.5163 118.8592 120.586 120.5549 118.8708 121.4666 119.6625 121.8089 122.9627 115.2284 119.7917 121.3574 118.8509 116.7116 122.4548 120.8274 116.7107 122.4568 120.8264 124.3078 120.6606 115.016 124.3069 120.6611 115.0163 115.491 109.4493 109.0384 109.4494 109.0386 103.7185 106.8446 106.849 102.6361 110.91 114.3416 114.3439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 D59 D60 D61 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 23 23 14 14 14 15 15 15 17 17 23 23 16 16 16 17 17 17 12 12 12 19 19 19 13 13 13 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 23 23 23 23 23 23 14 14 14 14 23 23 23 23 23 23 16 16 16 16 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 18 18 3 9 3 9 5 23 5 23 4 7 4 7 5 10 5 10 6 11 6 11 1 23 1 23 12 13 24 12 13 24 18 19 18 19 6 13 24 6 13 24 18 20 18 20 6 12 24 6 12 24 16 21 22 16 21 22 14 21 22 14 21 0.0011 180.0008 179.9981 -0.0023 -0.0013 -180.0041 -179.9984 -0.0012 0.0007 -180.001 180.001 -0.0007 -0.0022 -180.0001 179.9994 0.0016 0.0021 -179.9987 180.0 -0.0008 -0.0004 180.0023 180.0004 0.0031 -120.5912 120.6372 0.0207 59.406 -59.3656 180.018 178.9536 0.4684 -0.1523 -178.6375 -118.0216 -1.9259 129.1584 62.9084 179.0041 -49.9115 -178.9502 -0.4674 0.1517 178.6345 118.0192 1.9263 -129.1569 -62.915 -179.008 49.9088 2.3316 126.3577 -120.8177 -179.1064 -55.0802 57.7443 -2.3312 -126.3573 120.818 179.1089 55.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0146765580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.9247 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1.091871 2.164203 3.390966 3.858914 0.000000 1.091000 2.182859 3.405264 3.823782 3.273318 2.055458 4.326584 0.000000 2.149265 1.090362 2.170651 3.400816 3.824861 3.358139 2.517157 2.520529 0.000000 3.824344 3.400106 2.172516 1.090367 2.146442 3.358690 2.518475 4.912392 4.325156 0.000000 3.272745 3.825293 3.407385 2.182288 1.092104 2.058025 4.328080 4.112206 4.913834 2.520404 0.000000 3.657790 4.815260 5.115005 4.383091 3.092866 2.618954 6.163894 3.834102 5.703503 5.037381 2.811601 0.000000 3.658176 4.815634 5.115160 4.382951 3.092597 2.619014 6.164061 3.834684 5.704007 5.037094 2.810943 2.640947 0.000000 4.841649 5.938703 6.039497 5.078199 3.783990 3.652478 7.058082 5.095837 6.894092 5.518151 3.120451 1.340608 2.918134 0.000000 3.787599 4.842948 5.198881 4.621203 3.513145 3.008501 6.191553 3.906496 5.639062 5.294079 3.417873 1.099453 3.669047 2.081129 0.000000 4.841929 5.938994 6.039624 5.078087 3.783785 3.652522 7.058222 5.096255 6.894490 5.517906 3.119893 2.918160 1.340593 2.543926 4.016728 0.000000 3.788269 4.843627 5.199189 4.621018 3.512772 3.008616 6.191886 3.907496 5.639977 5.293654 3.416970 3.669047 1.099456 4.016706 4.639664 2.081107 0.000000 5.451384 6.543454 6.559717 5.486799 4.180658 4.180038 7.571406 5.736923 7.538010 5.823854 3.338120 2.516430 2.516407 1.504061 3.484845 1.504061 3.484822 0.000000 5.685433 6.712402 6.744683 5.757424 4.567169 4.542748 7.714260 5.947696 7.655646 6.095307 3.870744 2.122822 4.013209 1.098633 2.395362 3.518586 5.110379 2.206061 0.000000 5.685851 6.712859 6.744901 5.757280 4.566898 4.542819 7.714505 5.948312 7.656274 6.094955 3.869996 4.013234 2.122814 3.518587 5.110401 1.098632 2.395340 2.206064 4.392210 0.000000 6.018087 6.959559 6.755389 5.539076 4.371282 4.691402 7.692125 6.460131 8.006858 5.666732 3.364243 3.255416 3.255394 2.144466 4.130810 2.144467 4.130799 1.107711 2.521000 2.521021 0.000000 6.344119 7.511418 7.614594 6.578458 5.253272 5.129883 8.642277 6.499055 8.469125 6.931404 4.441786 3.221769 3.221751 2.139080 4.097661 2.139082 4.097629 1.107553 2.530470 2.530462 1.742296 0.000000 2.615447 3.916485 4.424656 3.893428 2.586049 1.657862 5.516496 2.700678 4.764606 4.731655 2.646389 1.603146 1.603128 2.583402 2.363337 2.583397 2.363311 3.050656 3.592102 3.592092 3.863092 3.805729 0.000000 2.623407 4.012661 4.860389 4.653519 3.502313 2.271174 5.926551 2.195694 4.632747 5.611591 3.789751 2.390401 2.390414 3.485853 2.817261 3.485861 2.817254 4.016704 4.405369 4.405366 4.946795 4.568659 1.231460 0.000000 C10H12BN 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 0 144.9247 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.9029,-1.1972,.0009;3.1834,-.6573,.0003;3.3282,.7267,-.0007;2.1838,1.5231,-.0011;.9409,.9089,-.0005;.8122,-.4249,.0005;4.3209,1.1815,-.0012;1.7143,-2.2718,.0018;4.0486,-1.3209,.0007;2.2478,2.6116,-.002;.0022,1.4671,-.0008;-1.4461,-.5497,-1.3199;-1.4463,-.5469,1.321;-2.5529,.2053,-1.2723;-1.0655,-.8062,-2.319;-2.553,.208,1.2717;-1.0658,-.8014,2.3207;-3.2309,.6364,-.0008;-3.0461,.5354,-2.1968;-3.0464,.54,2.1954;-3.3511,1.7375,-.002;-4.272,.2585,-.0005;-.71,-1.0817,.0012;-.4813,-2.2917,.0025; 2.2577842 0.5565455 0.5437625 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= 240 240 240 240 240 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= 240 240 240 240 240 MxSgAt= 24 MxSgA2= 24. 1 2.06321531e+00 -2.09999538e-04 -2.66210356e-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 7 1 1 1 1 1 6 6 6 1 6 1 6 1 1 1 1 5 1 -0.029764227 -0.031179177 0.002742148 0.022958687 -0.011225440 -0.002653209 -0.020818443 -0.000049065 -0.000008738 0.023043563 0.011265341 -0.002684822 -0.029839553 0.031178412 0.002706582 0.091199265 -0.000002706 0.026651411 0.000264990 0.000002343 0.000391205 -0.001835206 -0.000896890 0.001210453 0.000331948 -0.000472885 0.000074331 0.000331993 0.000471528 0.000070656 -0.001821787 0.000906133 0.001201488 -0.016057323 0.011941554 0.026315784 -0.016054652 -0.011956101 0.026257229 0.008636719 0.006033843 0.001047447 -0.000000483 0.001861722 -0.001127035 0.008618223 -0.006063263 0.001038130 -0.000003547 -0.001863358 -0.001122621 -0.008628693 0.000006845 0.001977266 0.000419035 0.000446678 -0.002077257 0.000423008 -0.000442016 -0.002068461 -0.001850318 -0.000004918 0.000499710 -0.000363953 0.000007356 -0.000911672 -0.030318714 0.000010439 -0.037019617 0.001129470 0.000023626 -0.042510408 0.091199265 0.017135493 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -467.385144679542 -467.385177903462 -0.000033223921 -467.385180651574 -0.000002748112 -467.385180762052 -0.000000110478 -467.385180774204 -0.000000012152 -467.385180775317 -0.000000001113 -467.385180775472 -0.000000000155 -467.385180775494 -0.000000000023 -467.385180775 8 4.619454688414e+02 -2.331960054254e+03 7.770172630055e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572742682 LenY= 1572684641 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) PT6997.400S Tue Sep 3 18:24:48 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 N H H H H H C C C H C H C H H H H B H 0.096111 -0.032494 0.024546 -0.032505 0.096018 -0.054089 0.045649 0.062025 0.046647 0.046646 0.062013 0.001959 0.002002 -0.151662 0.000491 -0.151690 0.000495 0.079643 0.002970 0.002956 0.029318 0.029461 -0.282607 0.076096 -0.00000 -14.52054 -10.37762 -10.37572 -10.35957 -10.34778 -10.34725 -10.27569 -10.26718 -10.26712 -10.23913 -10.23905 -6.79456 -1.10028 -0.94289 -0.89938 -0.87429 -0.79331 -0.76977 -0.76327 -0.74377 -0.67499 -0.61961 -0.61751 -0.60342 -0.58736 -0.55627 -0.54862 -0.54459 -0.53830 -0.48950 -0.48389 -0.47947 -0.47147 -0.44657 -0.42161 -0.41300 -0.41018 -0.38209 -0.35931 -0.32185 -0.30655 -0.28769 -0.00620 0.01754 0.10755 0.12337 0.12579 0.15505 0.16335 0.17870 0.18198 0.19812 0.20523 0.20943 0.22325 0.23282 0.23596 0.24987 0.26092 0.28953 0.31006 0.31138 0.32902 0.33352 0.34436 0.34790 0.37012 0.40021 0.40966 0.42676 0.45143 0.46090 0.46784 0.48586 0.50879 0.51740 0.52095 0.53037 0.53195 0.55209 0.56057 0.58878 0.58962 0.59896 0.60686 0.62527 0.63514 0.64450 0.65134 0.66111 0.68227 0.68300 0.69743 0.70008 0.71234 0.71954 0.73779 0.74278 0.75660 0.75937 0.76902 0.77955 0.78446 0.78915 0.79994 0.80803 0.80996 0.82004 0.82532 0.83273 0.84891 0.85121 0.86486 0.87898 0.89048 0.92471 0.95741 0.96861 1.00831 1.04848 1.06012 1.07706 1.09933 1.13457 1.13757 1.15274 1.19372 1.20004 1.24078 1.27705 1.28217 1.29518 1.29975 1.32072 1.36992 1.37084 1.38108 1.38890 1.39195 1.41287 1.49883 1.54687 1.56367 1.57035 1.63149 1.65961 1.67790 1.67825 1.72915 1.73232 1.73336 1.75308 1.77607 1.78669 1.80221 1.81656 1.82302 1.83827 1.85325 1.85434 1.87949 1.88880 1.92125 1.94103 1.94641 1.95790 1.97465 1.97893 1.98401 1.98833 1.99306 2.00561 2.02938 2.03093 2.03855 2.04544 2.10530 2.10750 2.14112 2.14728 2.15397 2.18318 2.19440 2.22210 2.22951 2.23883 2.27909 2.30409 2.31798 2.32119 2.35646 2.35977 2.39623 2.44732 2.45792 2.45878 2.49230 2.50178 2.51077 2.52953 2.58419 2.61185 2.63354 2.66442 2.68581 2.72979 2.75471 2.76598 2.76737 2.78025 2.78647 2.79961 2.84953 2.86495 2.94981 2.97049 3.00140 3.02185 3.03871 3.07946 3.08331 3.08742 3.18374 3.19555 3.29863 3.37144 3.48218 3.73172 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 N H H H H H C C C H C H C H H H H B H 0.117460 -0.055150 0.052896 -0.045677 0.132307 -0.126228 0.054370 0.073621 0.053764 0.053914 0.076797 -0.043161 -0.043257 -0.136569 -0.000210 -0.136556 -0.000206 0.076430 0.004339 0.004341 0.024117 0.041008 -0.033560 -0.144790 -0.00000 2.38199710e+00 1.00434810e+00 -1.00883626e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0544 2.5528 -0.0026 6.5706 -59.5321 -69.7226 -75.3590 -3.5931 0.0023 -0.0029 8.6724 -1.5180 -7.1544 -3.5931 0.0023 -0.0029 63.3943 19.4870 -0.0049 24.5107 10.9260 -0.0170 0.2879 1.5829 -0.0161 -0.0189 -2058.0201 -434.1626 -380.1671 -18.2331 -0.0078 -12.3365 -0.0276 0.0258 0.0300 -427.1603 -471.6867 -148.4368 -0.0418 -0.0069 -8.8628 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -467.3851808 8.696E-9 5.102E-6 6.1071644,-3.9732032,-2.1339612,2.1428864,-2.272612,-2.0325327 C01 [X(C10H12B1N1)] 2.426506 -0.317464 0.8330134 0.000001270 0.000005145 0.000001263 -0.000000814 -0.000000581 0.000000535 0.000004571 0.000000002 -0.000007077 -0.000003151 0.000003926 0.000001146 0.000000903 0.000000838 -0.000003987 -0.000009918 -0.000000091 -0.000009540 0.000000004 0.000001774 -0.000001680 0.000000524 -0.000002564 -0.000000376 -0.000001776 0.000002030 -0.000003050 0.000001565 0.000000623 -0.000001783 0.000004122 -0.000001232 0.000002093 -0.000008471 -0.000002014 0.000011007 0.000008949 -0.000012897 -0.000013589 0.000006681 -0.000003233 -0.000002493 -0.000001923 -0.000000302 -0.000000187 -0.000011887 0.000003776 0.000013154 -0.000000670 0.000000451 0.000002424 0.000008686 0.000005094 -0.000007468 0.000000638 -0.000001761 0.000001848 0.000001100 -0.000001021 0.000002747 -0.000000543 -0.000002435 0.000004635 -0.000000083 -0.000003353 0.000004671 0.000002391 0.000012679 0.000001058 -0.000002168 -0.000004853 0.000004649 144.9247 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.8047,.7762,-1.1322;3.1091,.6056,-.6843;3.3253,-.0792,.5076;2.2259,-.5701,1.2107;.9551,-.3591,.6982;.7576,.3016,-.4506;4.3384,-.2297,.8861;1.5609,1.3019,-2.0565;3.9371,1.0077,-1.2689;2.3463,-1.1126,2.1488;.0485,-.714,1.1929;-1.5802,1.3227,.142;-1.4197,-.9507,-1.1924;-2.6413,.8142,.7845;-1.2749,2.3413,.4211;-2.4867,-1.3756,-.5009;-.9929,-1.6526,-1.9232;-3.2174,-.5501,.5222;-3.172,1.4045,1.544;-2.905,-2.3764,-.6752;-3.2801,-1.1132,1.474;-4.2748,-.442,.2108;-.7938,.5121,-.9959;-.6287,1.1385,-2.0431; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 66 C1[X(C10H12BN)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.9247 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.8047,.7762,-1.1322;3.1091,.6056,-.6843;3.3253,-.0792,.5076;2.2259,-.5701,1.2107;.9551,-.3591,.6982;.7576,.3016,-.4506;4.3384,-.2297,.8861;1.5609,1.3019,-2.0565;3.9371,1.0077,-1.2689;2.3463,-1.1126,2.1488;.0485,-.714,1.1929;-1.5802,1.3227,.1419;-1.4197,-.9507,-1.1924;-2.6413,.8142,.7845;-1.2749,2.3413,.4211;-2.4867,-1.3756,-.5009;-.9929,-1.6526,-1.9232;-3.2174,-.5501,.5222;-3.172,1.4045,1.544;-2.905,-2.3764,-.6752;-3.2801,-1.1132,1.474;-4.2748,-.442,.2108;-.7938,.5121,-.9959;-.6287,1.1385,-2.0431; 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 14 1 1 1 1 1 12 12 12 1 12 1 12 1 1 1 1 11 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 0 1 1 1 1 3 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "35_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 R25 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 16 18 18 23 2 6 8 3 9 4 7 5 10 6 11 23 14 15 23 16 17 23 18 19 18 20 21 22 24 1.3897 1.3365 1.091 1.3916 1.0904 1.3942 1.0919 1.3864 1.0904 1.3399 1.0921 1.6579 1.3406 1.0995 1.6031 1.3406 1.0995 1.6031 1.5041 1.0986 1.5041 1.0986 1.1077 1.1076 1.2315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 18 13 13 18 14 14 14 16 16 21 6 6 6 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 23 23 15 23 23 17 23 23 18 19 19 18 20 20 16 21 22 21 22 22 12 13 24 13 24 24 121.835 122.8155 115.3495 118.8345 119.6492 121.5163 118.8592 120.586 120.5549 118.8708 121.4666 119.6625 121.8089 122.9627 115.2284 119.7917 121.3574 118.8509 116.7116 122.4548 120.8274 116.7107 122.4568 120.8264 124.3078 120.6606 115.016 124.3069 120.6611 115.0163 115.491 109.4493 109.0384 109.4494 109.0386 103.7185 106.8446 106.849 102.6361 110.91 114.3416 114.3439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D55 D56 D57 D58 D59 D60 D61 D62 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 23 23 14 14 14 15 15 15 17 17 23 23 16 16 16 17 17 17 12 12 12 19 19 19 13 13 13 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 23 23 23 23 23 23 14 14 14 14 23 23 23 23 23 23 16 16 16 16 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 18 18 18 3 9 3 9 5 23 5 23 4 7 4 7 5 10 5 10 6 11 6 11 1 23 1 23 12 13 24 12 13 24 18 19 18 19 6 13 24 6 13 24 18 20 18 20 6 12 24 6 12 24 16 21 22 16 21 22 14 21 22 14 21 22 0.0011 -179.9992 179.9981 -0.0023 -0.0013 179.9959 -179.9984 -0.0012 0.0007 179.999 -179.999 -0.0007 -0.0022 179.9999 179.9994 0.0016 0.0021 -179.9987 -180.0 -0.0008 -0.0004 -179.9977 -179.9996 0.0031 -120.5912 120.6372 0.0207 59.406 -59.3656 -179.982 178.9536 0.4684 -0.1523 -178.6375 -118.0216 -1.9259 129.1584 62.9084 179.0041 -49.9115 -178.9502 -0.4674 0.1517 178.6345 118.0192 1.9263 -129.1569 -62.915 -179.008 49.9088 2.3316 126.3577 -120.8177 -179.1064 -55.0802 57.7443 -2.3312 -126.3573 120.818 179.1089 55.0828 -57.7419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00186 0.00572 0.01109 0.01247 0.01646 0.01704 0.01798 0.01861 0.01875 0.02058 0.02229 0.02485 0.02623 0.02765 0.03116 0.03159 0.03616 0.04420 0.04492 0.04947 0.06173 0.08192 0.09687 0.10092 0.10787 0.10807 0.11286 0.11450 0.11901 0.12019 0.12046 0.12479 0.12689 0.13049 0.15189 0.15755 0.17986 0.19593 0.19930 0.20961 0.21416 0.21758 0.22043 0.23316 0.29561 0.29659 0.30356 0.32150 0.33132 0.34529 0.34639 0.34719 0.34895 0.36626 0.36848 0.36974 0.37055 0.37149 0.44565 0.45593 0.50945 0.53706 0.56713 0.57434 0.63541 Angle between quadratic step and forces= 74.08 degrees. 1 2 0.00018048 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 R25 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 D55 D56 D57 D58 D59 D60 D61 D62 2.62615 2.52553 2.06169 2.62971 2.06049 2.63468 2.06334 2.61990 2.06050 2.53206 2.06378 3.13290 2.53338 2.07767 3.02951 2.53335 2.07767 3.02947 2.84226 2.07611 2.84226 2.07611 2.09327 2.09297 2.32712 2.12642 2.14353 2.01323 2.07405 2.08827 2.12086 2.07448 2.10462 2.10408 2.07469 2.11999 2.08851 2.12597 2.14610 2.01111 2.09076 2.11809 2.07434 2.03700 2.13724 2.10884 2.03699 2.13727 2.10882 2.16958 2.10592 2.00741 2.16956 2.10593 2.00741 2.01570 1.91025 1.90308 1.91025 1.90308 1.81023 1.86479 1.86487 1.79134 1.93574 1.99564 1.99568 0.00002 -3.14158 3.14156 -0.00004 -0.00002 3.14152 -3.14157 -0.00002 0.00001 3.14158 -3.14158 -0.00001 -0.00004 3.14159 3.14158 0.00003 0.00004 -3.14157 -3.14159 -0.00001 -0.00001 -3.14155 -3.14159 0.00005 -2.10471 2.10552 0.00036 1.03683 -1.03613 -3.14128 3.12333 0.00818 -0.00266 -3.11781 -2.05987 -0.03361 2.25424 1.09796 3.12421 -0.87112 -3.12327 -0.00816 0.00265 3.11776 2.05982 0.03362 -2.25421 -1.09807 -3.12428 0.87107 0.04069 2.20536 -2.10867 -3.12600 -0.96133 1.00783 -0.04069 -2.20535 2.10867 3.12604 0.96138 -1.00779 0.00000 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 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00002 -0.00000 0.00002 0.00002 -0.00001 0.00005 -0.00003 -0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00000 -0.00000 0.00002 -0.00004 0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00004 0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00004 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00026 -0.00025 -0.00022 -0.00025 -0.00024 -0.00021 -0.00003 -0.00002 -0.00002 -0.00000 0.00009 0.00003 0.00005 0.00010 0.00005 0.00007 -0.00003 0.00000 0.00003 0.00005 -0.00005 -0.00004 -0.00008 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00000 -0.00004 -0.00000 -0.00001 0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00002 -0.00000 0.00002 0.00002 -0.00001 0.00005 -0.00003 -0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00000 -0.00000 0.00002 -0.00004 0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00004 0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00004 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00026 -0.00025 -0.00022 -0.00025 -0.00024 -0.00021 -0.00003 -0.00002 -0.00002 -0.00000 0.00009 0.00003 0.00005 0.00010 0.00005 0.00007 -0.00003 0.00000 0.00003 0.00005 -0.00005 -0.00004 -0.00008 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00000 -0.00004 -0.00000 -0.00001 0.00003 -0.00003 -0.00004 0.00000 2.62616 2.52554 2.06168 2.62970 2.06049 2.63468 2.06334 2.61990 2.06050 2.53207 2.06377 3.13287 2.53337 2.07766 3.02953 2.53337 2.07766 3.02953 2.84224 2.07611 2.84224 2.07611 2.09328 2.09297 2.32709 2.12643 2.14351 2.01324 2.07406 2.08826 2.12087 2.07447 2.10464 2.10408 2.07469 2.12000 2.08850 2.12598 2.14606 2.01114 2.09073 2.11813 2.07432 2.03701 2.13724 2.10884 2.03701 2.13723 2.10884 2.16958 2.10593 2.00740 2.16958 2.10593 2.00740 2.01572 1.91025 1.90309 1.91025 1.90309 1.81019 1.86480 1.86481 1.79135 1.93576 1.99567 1.99567 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14156 3.14159 -0.00003 0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14156 -3.14159 0.00004 -2.10498 2.10526 0.00014 1.03658 -1.03636 -3.14149 3.12330 0.00815 -0.00268 -3.11782 -2.05978 -0.03358 2.25429 1.09806 3.12426 -0.87105 -3.12330 -0.00816 0.00267 3.11781 2.05977 0.03358 -2.25429 -1.09807 -3.12426 0.87105 0.04069 2.20537 -2.10870 -3.12601 -0.96133 1.00778 -0.04069 -2.20536 2.10870 3.12601 0.96134 -1.00778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000710 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.661866e-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 R25 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 16 18 18 23 2 6 8 3 9 4 7 5 10 6 11 23 14 15 23 16 17 23 18 19 18 20 21 22 24 1.3897 1.3365 1.091 1.3916 1.0904 1.3942 1.0919 1.3864 1.0904 1.3399 1.0921 1.6579 1.3406 1.0995 1.6031 1.3406 1.0995 1.6031 1.5041 1.0986 1.5041 1.0986 1.1077 1.1076 1.2315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 18 13 13 18 14 14 14 16 16 21 6 6 6 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 23 23 15 23 23 17 23 23 18 19 19 18 20 20 16 21 22 21 22 22 12 13 24 13 24 24 121.835 122.8155 115.3495 118.8345 119.6492 121.5163 118.8592 120.586 120.5549 118.8708 121.4666 119.6625 121.8089 122.9627 115.2284 119.7917 121.3574 118.8509 116.7116 122.4548 120.8274 116.7107 122.4568 120.8264 124.3078 120.6606 115.016 124.3069 120.6611 115.0163 115.491 109.4493 109.0384 109.4494 109.0386 103.7185 106.8446 106.849 102.6361 110.91 114.3416 114.3439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 D59 D60 D61 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 23 23 14 14 14 15 15 15 17 17 23 23 16 16 16 17 17 17 12 12 12 19 19 19 13 13 13 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 23 23 23 23 23 23 14 14 14 14 23 23 23 23 23 23 16 16 16 16 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 18 18 3 9 3 9 5 23 5 23 4 7 4 7 5 10 5 10 6 11 6 11 1 23 1 23 12 13 24 12 13 24 18 19 18 19 6 13 24 6 13 24 18 20 18 20 6 12 24 6 12 24 16 21 22 16 21 22 14 21 22 14 21 0.0011 -179.9992 -180.0019 -0.0023 -0.0013 179.9959 180.0016 -0.0012 0.0007 -180.001 180.001 -0.0007 -0.0022 -180.0001 179.9994 0.0016 0.0021 180.0013 180.0 -0.0008 -0.0004 -179.9977 -179.9996 0.0031 -120.5912 120.6372 0.0207 59.406 -59.3656 -179.982 178.9536 0.4684 -0.1523 -178.6375 -118.0216 -1.9259 129.1584 62.9084 179.0041 -49.9115 -178.9502 -0.4674 0.1517 178.6345 118.0192 1.9263 -129.1569 -62.915 -179.008 49.9088 2.3316 126.3577 -120.8177 -179.1064 -55.0802 57.7443 -2.3312 -126.3573 120.818 179.1089 55.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 240 A 228 A 228 384 240 42 42 625.6273482113 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 -0.0152065793 0.000000 1.389700 0.000000 2.394392 1.391581 0.000000 2.734738 2.398582 1.394213 0.000000 2.315364 2.735276 2.394262 1.386393 0.000000 1.336455 2.382583 2.767043 2.382379 1.339911 0.000000 3.391885 2.162162 1.091871 2.164203 3.390966 3.858914 0.000000 1.091000 2.182859 3.405264 3.823782 3.273318 2.055458 4.326584 0.000000 2.149265 1.090362 2.170651 3.400816 3.824861 3.358139 2.517157 2.520529 0.000000 3.824344 3.400106 2.172516 1.090367 2.146442 3.358690 2.518475 4.912392 4.325156 0.000000 3.272745 3.825293 3.407385 2.182288 1.092104 2.058025 4.328080 4.112206 4.913834 2.520404 0.000000 3.657790 4.815260 5.115005 4.383091 3.092866 2.618954 6.163894 3.834102 5.703503 5.037381 2.811601 0.000000 3.658176 4.815634 5.115160 4.382951 3.092597 2.619014 6.164061 3.834684 5.704007 5.037094 2.810943 2.640947 0.000000 4.841649 5.938703 6.039497 5.078199 3.783990 3.652478 7.058082 5.095837 6.894092 5.518151 3.120451 1.340608 2.918134 0.000000 3.787599 4.842948 5.198881 4.621203 3.513145 3.008501 6.191553 3.906496 5.639062 5.294079 3.417873 1.099453 3.669047 2.081129 0.000000 4.841929 5.938994 6.039624 5.078087 3.783785 3.652522 7.058222 5.096255 6.894490 5.517906 3.119893 2.918160 1.340593 2.543926 4.016728 0.000000 3.788269 4.843627 5.199189 4.621018 3.512772 3.008616 6.191886 3.907496 5.639977 5.293654 3.416970 3.669047 1.099456 4.016706 4.639664 2.081107 0.000000 5.451384 6.543454 6.559717 5.486799 4.180658 4.180038 7.571406 5.736923 7.538010 5.823854 3.338120 2.516430 2.516407 1.504061 3.484845 1.504061 3.484822 0.000000 5.685433 6.712402 6.744683 5.757424 4.567169 4.542748 7.714260 5.947696 7.655646 6.095307 3.870744 2.122822 4.013209 1.098633 2.395362 3.518586 5.110379 2.206061 0.000000 5.685851 6.712859 6.744901 5.757280 4.566898 4.542819 7.714505 5.948312 7.656274 6.094955 3.869996 4.013234 2.122814 3.518587 5.110401 1.098632 2.395340 2.206064 4.392210 0.000000 6.018087 6.959559 6.755389 5.539076 4.371282 4.691402 7.692125 6.460131 8.006858 5.666732 3.364243 3.255416 3.255394 2.144466 4.130810 2.144467 4.130799 1.107711 2.521000 2.521021 0.000000 6.344119 7.511418 7.614594 6.578458 5.253272 5.129883 8.642277 6.499055 8.469125 6.931404 4.441786 3.221769 3.221751 2.139080 4.097661 2.139082 4.097629 1.107553 2.530470 2.530462 1.742296 0.000000 2.615447 3.916485 4.424656 3.893428 2.586049 1.657862 5.516496 2.700678 4.764606 4.731655 2.646389 1.603146 1.603128 2.583402 2.363337 2.583397 2.363311 3.050656 3.592102 3.592092 3.863092 3.805729 0.000000 2.623407 4.012661 4.860389 4.653519 3.502313 2.271174 5.926551 2.195694 4.632747 5.611591 3.789751 2.390401 2.390414 3.485853 2.817261 3.485861 2.817254 4.016704 4.405369 4.405366 4.946795 4.568659 1.231460 0.000000 C10H12BN 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 0 144.9247 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.9029,-1.1972,.0009;3.1834,-.6573,.0003;3.3282,.7267,-.0007;2.1838,1.5231,-.0011;.9409,.9089,-.0005;.8122,-.4249,.0005;4.3209,1.1815,-.0012;1.7143,-2.2718,.0018;4.0486,-1.3209,.0007;2.2478,2.6116,-.002;.0022,1.4671,-.0008;-1.4461,-.5497,-1.3199;-1.4463,-.5469,1.321;-2.5529,.2053,-1.2723;-1.0655,-.8062,-2.319;-2.553,.208,1.2717;-1.0658,-.8014,2.3207;-3.2309,.6364,-.0008;-3.0461,.5354,-2.1968;-3.0464,.54,2.1954;-3.3511,1.7375,-.002;-4.272,.2585,-.0005;-.71,-1.0817,.0012;-.4813,-2.2917,.0025; 2.2577842 0.5565455 0.5437625 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= 240 240 240 240 240 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -467.385180775485 -467.385180775 1 4.619454672918e+02 -2.331960056797e+03 7.770172670975e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572742682 LenY= 1572684641 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. 7202 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700409130. 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= 26106 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= 1.04D-14 1.33D-09 XBig12= 8.09D+01 3.49D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.04D-14 1.33D-09 XBig12= 7.05D+00 4.49D-01. 72 vectors produced by pass 2 Test12= 1.04D-14 1.33D-09 XBig12= 1.40D-01 9.41D-02. 72 vectors produced by pass 3 Test12= 1.04D-14 1.33D-09 XBig12= 1.44D-03 5.54D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.33D-09 XBig12= 1.06D-05 4.46D-04. 72 vectors produced by pass 5 Test12= 1.04D-14 1.33D-09 XBig12= 5.00D-08 2.67D-05. 67 vectors produced by pass 6 Test12= 1.04D-14 1.33D-09 XBig12= 2.09D-10 2.19D-06. 19 vectors produced by pass 7 Test12= 1.04D-14 1.33D-09 XBig12= 8.65D-13 1.40D-07. 3 vectors produced by pass 8 Test12= 1.04D-14 1.33D-09 XBig12= 4.15D-15 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 521 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.188 -16.251 113.965 0.014 -0.020 85.863 168.343 -21.828 142.901 0.018 -0.038 94.985 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1236.300S Tue Sep 3 18:26:35 2024 -14.52054 -10.37762 -10.37572 -10.35957 -10.34778 -10.34725 -10.27569 -10.26718 -10.26712 -10.23913 -10.23905 -6.79456 -1.10028 -0.94289 -0.89938 -0.87429 -0.79331 -0.76977 -0.76327 -0.74377 -0.67499 -0.61961 -0.61751 -0.60342 -0.58736 -0.55627 -0.54862 -0.54459 -0.53830 -0.48950 -0.48389 -0.47947 -0.47147 -0.44657 -0.42161 -0.41300 -0.41018 -0.38209 -0.35931 -0.32185 -0.30655 -0.28769 -0.00620 0.01754 0.10755 0.12337 0.12579 0.15505 0.16335 0.17870 0.18198 0.19812 0.20523 0.20943 0.22325 0.23282 0.23596 0.24987 0.26092 0.28953 0.31006 0.31138 0.32902 0.33352 0.34436 0.34790 0.37012 0.40021 0.40966 0.42676 0.45143 0.46090 0.46784 0.48586 0.50879 0.51740 0.52095 0.53037 0.53195 0.55209 0.56057 0.58878 0.58962 0.59896 0.60686 0.62527 0.63514 0.64450 0.65134 0.66111 0.68227 0.68300 0.69743 0.70008 0.71234 0.71954 0.73779 0.74278 0.75660 0.75937 0.76902 0.77955 0.78446 0.78915 0.79994 0.80803 0.80996 0.82004 0.82532 0.83273 0.84891 0.85121 0.86486 0.87898 0.89048 0.92471 0.95741 0.96861 1.00831 1.04848 1.06012 1.07706 1.09933 1.13457 1.13757 1.15274 1.19372 1.20004 1.24078 1.27705 1.28217 1.29518 1.29975 1.32072 1.36992 1.37084 1.38108 1.38890 1.39195 1.41287 1.49883 1.54687 1.56367 1.57035 1.63149 1.65961 1.67790 1.67825 1.72915 1.73232 1.73336 1.75308 1.77607 1.78669 1.80221 1.81656 1.82302 1.83827 1.85325 1.85434 1.87949 1.88880 1.92125 1.94103 1.94641 1.95790 1.97465 1.97893 1.98401 1.98833 1.99306 2.00561 2.02938 2.03093 2.03855 2.04544 2.10530 2.10750 2.14112 2.14728 2.15397 2.18318 2.19440 2.22210 2.22951 2.23883 2.27909 2.30409 2.31798 2.32119 2.35646 2.35977 2.39623 2.44732 2.45792 2.45878 2.49230 2.50178 2.51077 2.52953 2.58419 2.61185 2.63354 2.66442 2.68581 2.72979 2.75471 2.76598 2.76737 2.78025 2.78647 2.79961 2.84953 2.86495 2.94981 2.97049 3.00140 3.02185 3.03871 3.07946 3.08331 3.08742 3.18374 3.19555 3.29863 3.37144 3.48218 3.73172 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 N H H H H H C C C H C H C H H H H B H 0.117460 -0.055150 0.052895 -0.045677 0.132307 -0.126227 0.054370 0.073621 0.053764 0.053914 0.076797 -0.043161 -0.043257 -0.136569 -0.000210 -0.136556 -0.000206 0.076430 0.004339 0.004341 0.024117 0.041008 -0.033560 -0.144790 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 14 16 18 23 C C C C C N C C C C C B 0.191081 -0.001386 0.107265 0.008237 0.209104 -0.126227 -0.043370 -0.043463 -0.132230 -0.132215 0.141555 -0.178350 -0.00000 2.38199465e+00 1.00434724e+00 -1.00936754e-03 1.67188332e+02 -1.62506161e+01 1.13964772e+02 1.35022776e-02 -2.02340859e-02 8.58633515e+01 -3.3964 0.0005 0.0006 0.0007 5.5790 6.9455 22.7454 58.9642 91.2583 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 22.6741 58.9634 91.2580 183.3491 241.2800 268.4558 344.9314 391.2965 410.1896 507.2158 529.0949 532.5261 554.7231 666.0628 672.2597 709.8002 723.0083 756.4496 796.4679 827.3103 874.7154 880.5066 900.4945 916.7779 968.9103 993.9958 1002.3443 1030.6903 1040.2335 1045.8074 1047.1316 1052.4592 1068.9930 1083.4072 1110.8947 1134.0284 1135.9434 1171.1632 1191.1078 1202.8705 1209.4686 1232.3187 1344.1968 1366.4969 1372.0692 1407.6578 1409.1971 1438.6113 1505.9222 1530.5054 1676.9399 1704.5348 1710.2196 1741.6828 2431.5118 3009.8454 3038.3604 3116.3076 3116.4430 3142.8046 3145.8305 3221.3315 3233.9768 3239.5448 3246.9361 3251.5974 3.6716 3.2735 3.7384 2.6592 3.6238 4.7518 2.8457 3.2574 2.6813 3.6051 6.4354 5.7721 1.6209 5.2025 4.5959 1.4467 1.2915 2.6583 1.8422 3.3473 2.7478 1.4517 1.2488 5.1516 1.7810 1.3927 1.6011 1.4258 1.2441 1.3296 1.3518 2.9341 4.5866 1.6177 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AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.8047,.7762,-1.1322;3.1091,.6056,-.6843;3.3253,-.0792,.5076;2.2259,-.5701,1.2107;.9551,-.3591,.6982;.7576,.3016,-.4506;4.3384,-.2297,.8861;1.5609,1.3019,-2.0565;3.9371,1.0077,-1.2689;2.3463,-1.1126,2.1488;.0485,-.714,1.1929;-1.5802,1.3227,.142;-1.4197,-.9507,-1.1924;-2.6413,.8142,.7845;-1.2749,2.3413,.4211;-2.4867,-1.3756,-.5009;-.9929,-1.6526,-1.9232;-3.2174,-.5501,.5222;-3.172,1.4045,1.544;-2.905,-2.3764,-.6752;-3.2801,-1.1132,1.474;-4.2748,-.442,.2108;-.7938,.5121,-.9959;-.6287,1.1385,-2.0431; Gaussian 16 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 66 C1[X(C10H12BN)] RwB97XD def2TZVPP SP #pwB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.9247 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.8047,.7762,-1.1322;3.1091,.6056,-.6843;3.3253,-.0792,.5076;2.2259,-.5701,1.2107;.9551,-.3591,.6982;.7576,.3016,-.4506;4.3384,-.2297,.8861;1.5609,1.3019,-2.0565;3.9371,1.0077,-1.2689;2.3463,-1.1126,2.1488;.0485,-.714,1.1929;-1.5802,1.3227,.1419;-1.4197,-.9507,-1.1924;-2.6413,.8142,.7845;-1.2749,2.3413,.4211;-2.4867,-1.3756,-.5009;-.9929,-1.6526,-1.9232;-3.2174,-.5501,.5222;-3.172,1.4045,1.544;-2.905,-2.3764,-.6752;-3.2801,-1.1132,1.474;-4.2748,-.442,.2108;-.7938,.5121,-.9959;-.6287,1.1385,-2.0431; chk=35_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 14 1 1 1 1 1 12 12 12 1 12 1 12 1 1 1 1 11 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 0 1 1 1 1 3 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "35_HAT_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 612 A 540 A 540 816 612 42 42 625.6273482113 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 -0.0152065793 0.000000 1.389700 0.000000 2.394392 1.391581 0.000000 2.734738 2.398582 1.394213 0.000000 2.315364 2.735276 2.394262 1.386393 0.000000 1.336455 2.382583 2.767043 2.382379 1.339911 0.000000 3.391885 2.162162 1.091871 2.164203 3.390966 3.858914 0.000000 1.091000 2.182859 3.405264 3.823782 3.273318 2.055458 4.326584 0.000000 2.149265 1.090362 2.170651 3.400816 3.824861 3.358139 2.517157 2.520529 0.000000 3.824344 3.400106 2.172516 1.090367 2.146442 3.358690 2.518475 4.912392 4.325156 0.000000 3.272745 3.825293 3.407385 2.182288 1.092104 2.058025 4.328080 4.112206 4.913834 2.520404 0.000000 3.657790 4.815260 5.115005 4.383091 3.092866 2.618954 6.163894 3.834102 5.703503 5.037381 2.811601 0.000000 3.658176 4.815634 5.115160 4.382951 3.092597 2.619014 6.164061 3.834684 5.704007 5.037094 2.810943 2.640947 0.000000 4.841649 5.938703 6.039497 5.078199 3.783990 3.652478 7.058082 5.095837 6.894092 5.518151 3.120451 1.340608 2.918134 0.000000 3.787599 4.842948 5.198881 4.621203 3.513145 3.008501 6.191553 3.906496 5.639062 5.294079 3.417873 1.099453 3.669047 2.081129 0.000000 4.841929 5.938994 6.039624 5.078087 3.783785 3.652522 7.058222 5.096255 6.894490 5.517906 3.119893 2.918160 1.340593 2.543926 4.016728 0.000000 3.788269 4.843627 5.199189 4.621018 3.512772 3.008616 6.191886 3.907496 5.639977 5.293654 3.416970 3.669047 1.099456 4.016706 4.639664 2.081107 0.000000 5.451384 6.543454 6.559717 5.486799 4.180658 4.180038 7.571406 5.736923 7.538010 5.823854 3.338120 2.516430 2.516407 1.504061 3.484845 1.504061 3.484822 0.000000 5.685433 6.712402 6.744683 5.757424 4.567169 4.542748 7.714260 5.947696 7.655646 6.095307 3.870744 2.122822 4.013209 1.098633 2.395362 3.518586 5.110379 2.206061 0.000000 5.685851 6.712859 6.744901 5.757280 4.566898 4.542819 7.714505 5.948312 7.656274 6.094955 3.869996 4.013234 2.122814 3.518587 5.110401 1.098632 2.395340 2.206064 4.392210 0.000000 6.018087 6.959559 6.755389 5.539076 4.371282 4.691402 7.692125 6.460131 8.006858 5.666732 3.364243 3.255416 3.255394 2.144466 4.130810 2.144467 4.130799 1.107711 2.521000 2.521021 0.000000 6.344119 7.511418 7.614594 6.578458 5.253272 5.129883 8.642277 6.499055 8.469125 6.931404 4.441786 3.221769 3.221751 2.139080 4.097661 2.139082 4.097629 1.107553 2.530470 2.530462 1.742296 0.000000 2.615447 3.916485 4.424656 3.893428 2.586049 1.657862 5.516496 2.700678 4.764606 4.731655 2.646389 1.603146 1.603128 2.583402 2.363337 2.583397 2.363311 3.050656 3.592102 3.592092 3.863092 3.805729 0.000000 2.623407 4.012661 4.860389 4.653519 3.502313 2.271174 5.926551 2.195694 4.632747 5.611591 3.789751 2.390401 2.390414 3.485853 2.817261 3.485861 2.817254 4.016704 4.405369 4.405366 4.946795 4.568659 1.231460 0.000000 C10H12BN 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 0 144.9247 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.9029,-1.1972,.0009;3.1834,-.6573,.0003;3.3282,.7267,-.0007;2.1838,1.5231,-.0011;.9409,.9089,-.0005;.8122,-.4249,.0005;4.3209,1.1815,-.0012;1.7143,-2.2718,.0018;4.0486,-1.3209,.0007;2.2478,2.6116,-.002;.0022,1.4671,-.0008;-1.4461,-.5497,-1.3199;-1.4463,-.5469,1.321;-2.5529,.2053,-1.2723;-1.0655,-.8062,-2.319;-2.553,.208,1.2717;-1.0658,-.8014,2.3207;-3.2309,.6364,-.0008;-3.0461,.5354,-2.1968;-3.0464,.54,2.1954;-3.3511,1.7375,-.002;-4.272,.2585,-.0005;-.71,-1.0817,.0012;-.4813,-2.2917,.0025; 2.2577842 0.5565455 0.5437625 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= 609 609 609 609 609 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -467.649936279027 -467.706759909079 -0.056823630051 -467.882285064155 -0.175525155076 -467.882667393964 -0.000382329809 -467.882694693025 -0.000027299061 -467.882703333737 -0.000008640712 -467.882703685923 -0.000000352186 -467.882703748599 -0.000000062676 -467.882703759162 -0.000000010563 -467.882703759957 -0.000000000796 -467.882703760104 -0.000000000147 -467.882703760123 -0.000000000019 -467.882703760 12 4.651372695963e+02 -2.336203941264e+03 7.775718262753e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572101690 LenY= 1571726534 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. PT2090.800S Tue Sep 3 18:29:36 2024 -14.50928 -10.36324 -10.36130 -10.34533 -10.33353 -10.33296 -10.26524 -10.25637 -10.25637 -10.22821 -10.22820 -6.78508 -1.10490 -0.94748 -0.90392 -0.88364 -0.80360 -0.77233 -0.76714 -0.75124 -0.67484 -0.62646 -0.61376 -0.60733 -0.58978 -0.55451 -0.54926 -0.54229 -0.54156 -0.49063 -0.48262 -0.48023 -0.47350 -0.44749 -0.42342 -0.41189 -0.41123 -0.37951 -0.36240 -0.32398 -0.30892 -0.29107 -0.00779 0.01600 0.09730 0.11196 0.11258 0.12434 0.13128 0.15126 0.15391 0.15410 0.16088 0.17795 0.17822 0.18766 0.18777 0.19185 0.21072 0.21793 0.22980 0.24396 0.24817 0.26600 0.26816 0.26831 0.27714 0.28570 0.28847 0.31037 0.31186 0.31459 0.32244 0.32637 0.33313 0.34633 0.35563 0.36109 0.37694 0.37831 0.39313 0.39386 0.40425 0.40742 0.41647 0.42899 0.43258 0.43375 0.44266 0.45504 0.46240 0.46266 0.47031 0.47554 0.48399 0.49122 0.49755 0.50268 0.50426 0.51460 0.51642 0.52123 0.52888 0.53454 0.53493 0.54039 0.54568 0.55218 0.55750 0.56688 0.57767 0.58059 0.58983 0.59722 0.60981 0.61899 0.62718 0.65894 0.66880 0.67006 0.67982 0.68467 0.70677 0.71533 0.71897 0.72521 0.72823 0.73910 0.74514 0.74598 0.75880 0.77652 0.78122 0.79764 0.81826 0.82159 0.83272 0.83480 0.84573 0.88033 0.88105 0.89120 0.90503 0.90875 0.92827 0.96161 0.96921 0.97611 0.98268 0.99403 0.99856 1.02140 1.02178 1.03367 1.03520 1.04384 1.05668 1.06385 1.06496 1.07765 1.08338 1.10259 1.11727 1.12080 1.12929 1.15166 1.15601 1.16351 1.16853 1.17701 1.19057 1.19493 1.21363 1.22519 1.22790 1.24304 1.25187 1.25211 1.26258 1.27546 1.29440 1.30472 1.31996 1.32980 1.33435 1.33984 1.34975 1.35591 1.36410 1.38976 1.39576 1.40899 1.41155 1.42082 1.42939 1.43440 1.43865 1.45186 1.45726 1.47041 1.47728 1.49214 1.49373 1.49897 1.51502 1.51520 1.52822 1.53643 1.54833 1.55673 1.56665 1.56976 1.58898 1.59496 1.60170 1.63178 1.63982 1.65684 1.65881 1.66599 1.67252 1.69305 1.70030 1.71126 1.73905 1.74754 1.75429 1.76095 1.78098 1.78592 1.79116 1.79554 1.80934 1.82486 1.84417 1.85485 1.88491 1.90495 1.91656 1.93516 1.95254 1.96470 1.97403 1.98732 2.00955 2.03597 2.05769 2.07202 2.08937 2.10108 2.10630 2.11960 2.15978 2.17159 2.18560 2.19536 2.20194 2.22636 2.24701 2.27280 2.29915 2.32056 2.33339 2.34570 2.35420 2.36213 2.36997 2.40074 2.43196 2.44303 2.44698 2.45425 2.47769 2.48840 2.52483 2.52617 2.53298 2.57334 2.58035 2.60174 2.61692 2.66857 2.67780 2.68882 2.69157 2.71941 2.72150 2.73593 2.74951 2.76263 2.76596 2.80178 2.80595 2.81997 2.83420 2.85960 2.86669 2.86901 2.87432 2.87881 2.89909 2.90245 2.94180 2.94742 2.95539 2.96408 2.96726 2.97314 2.97901 2.98205 3.01728 3.03626 3.03908 3.04855 3.07807 3.08409 3.09747 3.10531 3.11917 3.12023 3.12726 3.13699 3.15005 3.16015 3.16593 3.17083 3.17938 3.19040 3.19465 3.20680 3.22431 3.22512 3.23300 3.23534 3.23692 3.24567 3.25004 3.25884 3.27698 3.28019 3.30485 3.30771 3.32312 3.32381 3.32950 3.34825 3.36889 3.37767 3.41046 3.42176 3.42341 3.44155 3.44552 3.45111 3.46866 3.47401 3.47849 3.48271 3.49787 3.49847 3.51557 3.53287 3.53877 3.54086 3.54392 3.57047 3.57775 3.58736 3.59868 3.60652 3.61084 3.61444 3.62972 3.63745 3.65338 3.67002 3.68261 3.69281 3.71482 3.72358 3.72459 3.74306 3.75320 3.77378 3.77884 3.78913 3.80668 3.82110 3.82251 3.83364 3.84960 3.85642 3.86455 3.87113 3.87951 3.88159 3.88641 3.89734 3.91476 3.92628 3.93446 3.94999 3.96763 3.98609 3.99241 3.99777 4.01344 4.02936 4.03035 4.04235 4.04269 4.05131 4.06328 4.07611 4.08857 4.08960 4.10374 4.10381 4.13452 4.16130 4.16921 4.18139 4.20109 4.20470 4.21946 4.22253 4.26313 4.27045 4.27646 4.29681 4.30835 4.31465 4.32349 4.32354 4.34300 4.34856 4.36057 4.37680 4.39677 4.40019 4.41445 4.42842 4.44498 4.45998 4.47627 4.48140 4.49720 4.50216 4.51322 4.55056 4.55074 4.58650 4.58776 4.63036 4.63233 4.64462 4.66003 4.66928 4.67208 4.68672 4.72274 4.73002 4.74202 4.77384 4.78313 4.78853 4.81554 4.82224 4.82866 4.84654 4.86424 4.86938 4.87712 4.93156 4.93709 4.95126 4.97003 5.00124 5.00749 5.01618 5.03518 5.03887 5.05610 5.06742 5.08671 5.10948 5.12166 5.13379 5.16862 5.18065 5.19338 5.19820 5.24032 5.24682 5.28291 5.29013 5.33863 5.34696 5.36137 5.36148 5.38782 5.41746 5.42652 5.45231 5.46849 5.48407 5.50689 5.50701 5.53456 5.56360 5.58640 5.60225 5.61622 5.63111 5.69773 5.72034 5.75394 5.76690 5.78762 5.80189 6.06891 6.08911 6.11536 6.13394 6.21480 6.22815 6.30452 6.80880 15.87233 22.81987 22.99025 23.00963 23.20531 23.24859 23.46157 23.46441 23.51766 23.68502 23.85201 33.06316 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 N H H H H H C C C H C H C H H H H B H 0.060192 -0.130719 -0.063967 -0.134525 0.053812 -0.005225 0.137574 0.131270 0.132227 0.132558 0.134451 -0.237697 -0.237749 -0.189731 0.075830 -0.189729 0.075843 0.025501 0.087258 0.087265 0.062404 0.073645 -0.046290 -0.034196 -0.00000 5.9199 2.4725 -0.0025 6.4155 -59.4979 -69.8422 -75.8769 -3.6420 0.0023 -0.0032 8.9078 -1.4365 -7.4712 -3.6420 0.0023 -0.0032 64.7941 19.9335 -0.0044 25.5188 11.4674 -0.0178 0.2501 1.4279 -0.0167 -0.0196 -2063.0602 -439.4046 -387.3430 -18.4297 -0.0089 -12.6945 -0.0332 0.0298 0.0335 -429.8197 -475.9751 -152.2287 -0.0428 -0.0092 -10.0754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-467.8827038 RMSD=5.635e-09 Dipole=2.3720942,-0.3057452,0.8064984 Quadrupole=6.2765203,-4.1283955,-2.1481248,2.1854536,-2.2963046,-2.1642062 PG=C01 [X(C10H12B1N1)] 0 1.8046728953 0.7761860352 -1.1321704884 0 3.1091249128 0.6055971126 -0.6843188981 0 3.3253286436 -0.0792139624 0.5076492689 0 2.2259458118 -0.5700957996 1.2106577518 0 0.9551334925 -0.3591329773 0.6981972218 0 0.7575962526 0.3016422949 -0.4505917925 0 4.3384166049 -0.2296868523 0.8860588021 0 1.5608951843 1.3019022391 -2.0565492736 0 3.937055217 1.0076658022 -1.2689233013 0 2.3462673826 -1.1126106408 2.1487945464 0 0.0484784271 -0.7139797139 1.1929200698 0 -1.580204488 1.3226727255 0.1419501672 0 -1.4196794419 -0.9507105978 -1.1924255965 0 -2.6412967548 0.8142488973 0.7844601974 0 -1.2748752302 2.3413233418 0.4210955346 0 -2.4866615485 -1.3756098684 -0.5009058246 0 -0.9928923181 -1.6525717405 -1.9232111756 0 -3.2174494249 -0.5501009477 0.5221697041 0 -3.1719990047 1.4044861241 1.5440448774 0 -2.9050361407 -2.3763918123 -0.6752352282 0 -3.2801444488 -1.1132193605 1.474005085 0 -4.2748233997 -0.4420041232 0.2108037597 0 -0.7938295854 0.5120569788 -0.9958524668 0 -0.6286661987 1.1384629752 -2.0431492406