Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 77 78 394 (5D, 7F) def2SVP 117 117 C1[X(C14H20BN2O4)] C1[X(C14H20BN2O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 270.97179999999986 0 2 AuxInfo=1/0/N:25,27,36,38,28,32,24,26,21,1,22,23;13,14,5,7,8,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(11,12);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:41nB4HHHC3HC3C3O1OO1OCCHHHHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s5;s5;s7;s7;s8;s8;s10;s12;s13;s13;s13;s14;s14;s14;s1;s21;s21;s22;s22;s23s24;s23;s24;s25;s25;s25;s26;s27;s27;s27;s28;s28;s32s36;s32;s36;s38;/rC:.3398,-1.3442,1.7715;-.4847,-2.1418,1.3294;.8434,-1.7228,2.8269;-.2051,-.2401,1.9356;-2.7256,1.5517,1.278;-3.0516,1.3026,2.2872;-3.1948,.6973,.1864;-1.8968,2.755,1.1708;-2.9011,.7882,-.9911;-4.0181,-.2381,.6476;-1.6353,3.4466,2.1263;-1.4518,3.0141,-.0645;-4.4354,-1.2255,-.2816;-.5861,4.1273,-.1895;-5.0879,-1.908,.273;-4.9813,-.7693,-1.1197;-3.5619,-1.7665,-.6732;-.3075,4.1806,-1.2482;-1.0895,5.0555,.1176;.3119,3.9949,.4316;1.5458,-1.1448,.6632;2.3771,.0846,.4052;2.0733,-2.1496,-.3274;3.2644,-.1767,-.5992;2.1965,1.3314,1.1627;3.0741,-1.5762,-1.0581;1.5374,-3.5149,-.4264;4.2725,.6249,-1.2313;3.1525,1.7137,1.4536;1.6957,2.0516,.55;1.6096,1.1363,2.0359;3.9055,-2.0737,-2.1162;.9262,-3.5956,-1.301;2.3466,-4.2119,-.4912;.9492,-3.7309,.4409;5.0258,.0953,-2.2266;4.4078,1.6602,-.8864;4.8408,-1.2649,-2.6726;3.759,-3.1108,-2.4509;5.8047,.6903,-2.7264;5.49,-1.6238,-3.4852; /usr/local/CompChem/Gaussian/g16/g16 Output=e2_COOME_p.log chk=e2_COOME_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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 11 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 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 -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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 5 5 5 7 7 8 8 10 12 13 13 13 14 14 14 20 21 21 22 22 23 23 24 24 25 25 25 26 27 27 27 28 28 32 32 36 36 38 2 3 4 21 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 22 23 24 25 26 27 26 28 29 30 31 32 33 34 35 36 37 38 39 38 40 41 1.2293 1.2292 1.2421 1.65 1.0894 1.4635 1.4649 1.217 1.3287 1.2082 1.3384 1.4187 1.4157 1.0951 1.0993 1.0996 1.096 1.0996 1.0999 2.3886 1.5064 1.5064 1.3654 1.47 1.3654 1.47 1.4851 1.4347 1.07 1.07 1.07 1.4347 1.07 1.07 1.07 1.3559 1.0996 1.3559 1.0996 1.4433 1.1003 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 6 6 7 5 5 9 5 5 11 7 8 10 10 10 15 15 16 12 12 12 18 18 19 14 1 1 22 21 21 24 21 21 26 22 22 26 22 22 22 29 29 30 23 23 24 23 23 23 33 33 34 24 24 36 20 26 26 38 28 28 38 32 32 36 1 1 1 1 1 1 5 5 5 7 7 7 8 8 8 10 12 13 13 13 13 13 13 14 14 14 14 14 14 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 30 32 32 32 36 36 36 38 38 38 3 4 21 4 21 21 7 8 8 9 10 10 11 12 12 13 14 15 16 17 16 17 17 18 19 20 19 20 20 30 22 23 23 24 25 25 26 27 27 26 28 28 29 30 31 30 31 31 24 32 32 33 34 35 34 35 35 36 37 37 25 38 39 39 38 40 40 36 41 41 112.5644 109.2673 109.0931 109.8769 108.3283 107.5796 117.4819 115.1435 127.3277 126.9229 110.5332 122.5438 122.3336 114.497 123.1681 116.4156 115.9183 106.1046 110.8911 110.001 110.4175 110.3044 109.0974 106.197 111.0459 110.7745 110.1904 110.1109 108.5184 126.7922 128.1009 128.1009 103.7983 109.1737 122.4196 128.4068 109.1737 122.4196 128.4068 108.9272 132.3598 118.713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 108.9272 132.3598 118.713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 119.7045 118.3181 121.9773 147.8993 119.7045 118.3181 121.9773 121.5825 121.0302 117.3873 121.5825 121.0302 117.3873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 3 3 4 4 6 6 8 8 6 6 7 7 5 9 5 11 7 7 7 8 8 8 12 18 19 14 1 1 23 23 1 1 22 22 21 21 25 25 21 21 21 24 24 24 21 21 27 27 21 21 21 26 26 26 22 22 28 28 22 22 26 26 22 29 31 23 23 24 24 24 24 37 37 26 26 39 39 28 28 40 40 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 8 8 10 10 10 12 12 12 14 14 14 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 26 26 26 26 28 28 28 28 32 32 32 32 36 36 36 36 21 21 21 21 21 21 7 7 7 7 8 8 8 8 10 10 12 12 13 13 13 14 14 14 20 20 20 30 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 26 26 26 26 28 28 28 28 30 30 30 32 32 32 32 36 36 36 36 38 38 38 38 38 38 38 38 22 23 22 23 22 23 9 10 9 10 11 12 11 12 13 13 14 14 15 16 17 18 19 20 30 30 30 25 24 25 24 25 26 27 26 27 26 28 26 28 29 30 31 29 30 31 24 32 24 32 33 34 35 33 34 35 23 32 23 32 36 37 36 37 20 20 20 38 39 38 39 38 40 38 40 36 41 36 41 32 41 32 41 148.8177 -31.1823 -88.3333 91.6667 30.3959 -149.6041 -177.1915 2.7113 5.4334 -174.6638 -2.5697 177.0263 174.8578 -5.5461 -173.4282 6.4796 -176.5675 3.0248 179.2399 -60.8356 59.9351 178.9429 -61.2644 59.3957 47.8693 -69.2996 170.0186 -130.9945 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 134.6659 -105.3341 14.6659 -45.3341 74.6659 -165.3341 0.0 180.0 180.0 0.0 105.233 -134.767 -14.767 -74.767 45.233 165.233 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 154.8021 -85.1979 34.8021 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 415 A 394 A 665 415 1601.7374179535 41 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 98 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00095 0.00219 0.00270 0.00441 0.00531 0.00749 0.00769 0.01035 0.01162 0.01376 0.01510 0.01662 0.01855 0.01910 0.02003 0.02124 0.02212 0.02330 0.02396 0.02899 0.03060 0.03241 0.04102 0.05107 0.05764 0.06286 0.06845 0.06935 0.07400 0.07553 0.07808 0.07907 0.08159 0.08992 0.09745 0.10287 0.10671 0.10821 0.11946 0.12536 0.14518 0.14908 0.15292 0.15554 0.15895 0.15982 0.15997 0.16007 0.16024 0.16040 0.16101 0.16166 0.16294 0.16466 0.16492 0.18922 0.20800 0.21704 0.21890 0.22050 0.22313 0.22564 0.23066 0.23259 0.23761 0.24613 0.24943 0.25248 0.25795 0.26261 0.26650 0.27280 0.28297 0.28491 0.28870 0.32385 0.33232 0.33648 0.33666 0.33724 0.33735 0.33744 0.33758 0.33953 0.34234 0.34297 0.34803 0.34920 0.35743 0.36074 0.36815 0.37124 0.37261 0.37273 0.37412 0.37541 0.37888 0.38025 0.38139 0.38557 0.38744 0.40123 0.42723 0.43671 0.47464 0.47662 0.51515 0.52334 0.58363 0.58888 0.61626 0.93760 0.97825 1.01399 1.31372 5.89083 -5.95623661e-08 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.31357 2.32818 2.32704 3.02652 2.05996 2.77885 2.76765 2.28310 2.51993 2.29481 2.51279 2.67885 2.68043 2.06971 2.07791 2.07840 2.06950 2.07897 2.07503 7.93964 2.56339 2.55752 2.61465 2.73593 2.61877 2.73643 2.64260 2.63252 2.07738 2.07865 2.06850 2.63301 2.07438 2.07806 2.06605 2.63178 2.06024 2.63185 2.06098 2.65532 2.06278 2.06287 1.94566 1.93501 1.94392 1.90117 1.85465 1.88037 2.05626 2.01890 2.20735 2.19969 1.92143 2.16190 2.12921 1.99826 2.15560 2.02763 2.03291 1.85343 1.93732 1.91620 1.92684 1.92255 1.90710 1.85016 1.92949 1.93822 1.92436 1.92323 1.89835 1.91290 2.16980 2.25129 1.86187 1.92848 2.19011 2.16419 1.92527 2.21061 2.14695 1.85224 2.30774 2.12320 1.91498 1.90900 1.89340 1.91836 1.90879 1.91912 1.85691 2.30504 2.12122 1.90990 1.91461 1.89180 1.93064 1.89762 1.91875 2.04083 2.12045 2.12184 1.80801 2.04186 2.12064 2.12068 2.11983 2.08175 2.08159 2.11937 2.08227 2.08154 3.04970 -0.11780 -1.11140 2.00429 0.92403 -2.24346 -2.91142 0.21110 0.18899 -2.97167 0.16809 -2.95737 -2.93309 0.22464 -2.98927 0.13375 3.08638 -0.03881 -3.11776 -1.02304 1.08736 3.11305 -1.08468 1.02418 -0.54955 -2.59427 1.57757 1.99907 3.11616 -0.05500 -0.00442 3.10761 -3.11686 0.05272 0.00240 -3.11121 0.00468 -3.13812 -3.10787 0.03252 2.22408 -1.95356 0.13977 -0.95092 1.15463 -3.03523 0.00044 3.13521 3.11527 -0.03316 2.02616 -2.13600 -0.04077 -1.08414 1.03689 3.13212 -0.00304 -3.13869 3.13960 0.00395 3.13279 -0.02001 -0.01016 3.12022 -0.29056 1.81293 -2.36802 -3.12906 0.01212 0.00485 -3.13716 0.00783 -3.13958 -3.12255 0.01323 -0.00715 3.13816 3.13486 -0.00301 0.00080 3.13867 -3.13497 0.00290 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 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 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 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 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0.00009 0.00005 -0.00000 0.00001 0.00005 0.00006 0.00008 -0.00003 0.00002 -0.00009 -0.00010 -0.00014 -0.00012 -0.00016 0.00007 -0.00000 0.00006 0.00008 0.00001 0.00007 -0.00009 -0.00009 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00013 -0.00011 -0.00013 0.00011 0.00012 0.00015 0.00015 0.00006 -0.00001 0.00001 -0.00005 0.00022 0.00015 0.00019 -0.00021 -0.00005 -0.00021 -0.00006 -0.00011 -0.00003 -0.00004 0.00004 0.00012 0.00009 -0.00003 -0.00006 0.00004 0.00007 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00152 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00045 -0.00003 0.00002 0.00000 -0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00008 0.00003 0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00043 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00016 -0.00029 -0.00015 -0.00028 -0.00016 -0.00029 -0.00006 -0.00003 -0.00006 -0.00003 0.00027 0.00026 0.00027 0.00026 -0.00010 -0.00007 0.00018 0.00016 -0.00024 -0.00025 -0.00026 -0.00104 -0.00106 -0.00101 0.00071 0.00073 0.00073 -0.00085 -0.00009 -0.00007 0.00001 0.00003 0.00009 0.00015 -0.00002 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 -0.00037 -0.00038 -0.00043 -0.00035 -0.00036 -0.00041 0.00002 0.00000 -0.00005 -0.00006 -0.00063 -0.00063 -0.00067 -0.00056 -0.00056 -0.00059 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00015 0.00014 0.00018 0.00005 0.00002 0.00003 0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 2.31358 2.32818 2.32703 3.02652 2.05997 2.77885 2.76767 2.28310 2.51992 2.29481 2.51278 2.67885 2.68043 2.06971 2.07791 2.07840 2.06951 2.07897 2.07502 7.93811 2.56339 2.55753 2.61465 2.73593 2.61876 2.73644 2.64261 2.63252 2.07737 2.07865 2.06850 2.63302 2.07438 2.07805 2.06606 2.63177 2.06024 2.63184 2.06098 2.65533 2.06278 2.06287 1.94567 1.93502 1.94392 1.90119 1.85463 1.88034 2.05626 2.01891 2.20735 2.19970 1.92143 2.16189 2.12923 1.99823 2.15561 2.02764 2.03293 1.85343 1.93731 1.91621 1.92684 1.92256 1.90709 1.85016 1.92948 1.93821 1.92435 1.92321 1.89839 1.91335 2.16977 2.25132 1.86187 1.92848 2.19015 2.16416 1.92527 2.21058 2.14698 1.85224 2.30773 2.12321 1.91500 1.90891 1.89343 1.91838 1.90882 1.91911 1.85691 2.30505 2.12121 1.90992 1.91459 1.89180 1.93064 1.89764 1.91874 2.04083 2.12044 2.12186 1.80844 2.04187 2.12064 2.12068 2.11983 2.08175 2.08159 2.11937 2.08227 2.08154 3.04954 -0.11809 -1.11156 2.00401 0.92387 -2.24375 -2.91147 0.21107 0.18894 -2.97170 0.16836 -2.95711 -2.93281 0.22489 -2.98936 0.13368 3.08656 -0.03865 -3.11800 -1.02329 1.08710 3.11200 -1.08574 1.02316 -0.54884 -2.59354 1.57830 1.99822 3.11607 -0.05507 -0.00440 3.10764 -3.11677 0.05287 0.00238 -3.11116 0.00468 -3.13812 -3.10790 0.03249 2.22371 -1.95394 0.13934 -0.95127 1.15427 -3.03564 0.00046 3.13521 3.11522 -0.03321 2.02553 -2.13663 -0.04144 -1.08470 1.03633 3.13152 -0.00305 -3.13868 3.13959 0.00395 3.13275 -0.02000 -0.01020 3.12023 -0.29040 1.81307 -2.36784 -3.12901 0.01214 0.00488 -3.13716 0.00786 -3.13954 -3.12256 0.01322 -0.00718 3.13815 3.13485 -0.00300 0.00080 3.13866 -3.13498 0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.001527 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.734987e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 5 5 5 7 7 8 8 10 12 13 13 13 14 14 14 20 21 21 22 22 23 23 24 24 25 25 25 26 27 27 27 28 28 32 32 36 36 38 2 3 4 21 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 22 23 24 25 26 27 26 28 29 30 31 32 33 34 35 36 37 38 39 38 40 41 1.2243 1.232 1.2314 1.6016 1.0901 1.4705 1.4646 1.2082 1.3335 1.2144 1.3297 1.4176 1.4184 1.0952 1.0996 1.0998 1.0951 1.1001 1.0981 4.2015 1.3565 1.3534 1.3836 1.4478 1.3858 1.4481 1.3984 1.3931 1.0993 1.1 1.0946 1.3933 1.0977 1.0997 1.0933 1.3927 1.0902 1.3927 1.0906 1.4051 1.0916 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 6 6 7 5 5 9 5 5 11 7 8 10 10 10 15 15 16 12 12 12 18 18 19 14 1 1 22 21 21 24 21 21 26 22 22 26 22 22 22 29 29 30 23 23 24 23 23 23 33 33 34 24 24 36 20 26 26 38 28 28 38 32 32 36 1 1 1 1 1 1 5 5 5 7 7 7 8 8 8 10 12 13 13 13 13 13 13 14 14 14 14 14 14 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 30 32 32 32 36 36 36 38 38 38 3 4 21 4 21 21 7 8 8 9 10 10 11 12 12 13 14 15 16 17 16 17 17 18 19 20 19 20 20 30 22 23 23 24 25 25 26 27 27 26 28 28 29 30 31 30 31 31 24 32 32 33 34 35 34 35 35 36 37 37 25 38 39 39 38 40 40 36 41 41 111.4779 110.8677 111.3784 108.9292 106.2633 107.7373 117.8151 115.6745 126.472 126.0329 110.09 123.8676 121.9947 114.4917 123.5067 116.1745 116.4772 106.1936 111.0003 109.7902 110.4001 110.1541 109.2689 106.0063 110.5517 111.0518 110.2576 110.1932 108.7675 109.6012 124.3202 128.9896 106.6773 110.4939 125.4843 123.9987 110.3096 126.6589 123.0114 106.1255 132.224 121.6506 109.7203 109.3774 108.4838 109.914 109.3658 109.9577 106.393 132.0691 121.5368 109.429 109.6992 108.3923 110.6173 108.7255 109.9365 116.9312 121.4931 121.5725 103.5913 116.9902 121.5036 121.5062 121.4572 119.2755 119.2665 121.4309 119.3054 119.2634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2 2 3 3 4 4 6 6 8 8 6 6 7 7 5 9 5 11 7 7 7 8 8 8 12 18 19 14 1 1 23 23 1 1 22 22 21 21 25 25 21 21 21 24 24 24 21 21 27 27 21 21 21 26 26 26 22 22 28 28 22 22 26 26 22 29 31 23 23 24 24 24 24 37 37 26 26 39 39 28 28 40 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 8 8 10 10 10 12 12 12 14 14 14 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 26 26 26 26 28 28 28 28 32 32 32 32 36 36 36 21 21 21 21 21 21 7 7 7 7 8 8 8 8 10 10 12 12 13 13 13 14 14 14 20 20 20 30 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 26 26 26 26 28 28 28 28 30 30 30 32 32 32 32 36 36 36 36 38 38 38 38 38 38 38 22 23 22 23 22 23 9 10 9 10 11 12 11 12 13 13 14 14 15 16 17 18 19 20 30 30 30 25 24 25 24 25 26 27 26 27 26 28 26 28 29 30 31 29 30 31 24 32 24 32 33 34 35 33 34 35 23 32 23 32 36 37 36 37 20 20 20 38 39 38 39 38 40 38 40 36 41 36 41 32 41 32 174.7349 -6.7492 -63.6787 114.8373 52.943 -128.5411 -166.8119 12.0953 10.8284 -170.2644 9.6309 -169.4449 -168.0534 12.8708 -171.2723 7.6634 176.8364 -2.2236 -178.6344 -58.6161 62.3009 178.3644 -62.1477 58.6811 -31.4869 -148.6405 90.3882 114.5385 178.5428 -3.1512 -0.2531 178.0529 -178.5829 3.0204 0.1376 -178.2591 0.2682 -179.8008 -178.068 1.863 127.4303 -111.9306 8.0081 -54.4838 66.1554 -173.906 0.0254 179.6341 178.4916 -1.8997 116.0902 -122.3837 -2.3361 -62.1166 59.4095 179.4571 -0.1745 -179.8336 179.8856 0.2264 179.4954 -1.1467 -0.5824 178.7755 -16.6477 103.8734 -135.6775 -179.2819 0.6942 0.2776 -179.7463 0.4486 -179.8845 -178.9087 0.7581 -0.4098 179.8036 179.6142 -0.1725 0.0461 179.8328 -179.6208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0255881417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.97179999999986 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5.038879 2.171789 0.000000 7.162282 7.899314 7.475574 7.497622 6.754982 7.282093 7.563399 5.506542 7.380133 8.777757 5.052160 5.275888 9.726485 4.390582 10.652730 9.952231 9.490789 4.706252 4.837073 3.325626 5.604286 4.657973 5.205661 3.369671 5.244565 3.849517 6.286139 2.148929 5.025370 5.202459 6.311052 3.418266 6.379730 6.359698 7.214032 1.091577 2.497429 2.160006 4.323554 0.000000 7.183515 7.562567 7.666603 7.755639 6.947497 7.755332 7.312685 5.828335 6.744907 8.610014 5.884276 5.097894 9.281912 4.267227 10.321345 9.289464 8.964291 4.010864 5.034423 3.518381 5.602693 5.201874 4.659693 3.848694 6.299261 3.370725 5.222273 3.418477 6.340860 6.438579 7.217459 2.149319 5.115751 5.057250 6.295505 2.160010 4.323838 1.091623 2.497073 2.472392 0.000000 C14H20BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.97179999999986 AuxInfo=1/0/N:25,27,36,38,28,32,24,26,21,1,22,23;13,14,5,7,8,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(11,12);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:41nB4HHHC3HC3C3O1OO1OCCHHHHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s5;s5;s7;s7;s8;s8;s10;s12;s13;s13;s13;s14;s14;s14;s1;s21;s21;s22;s22;s23s24;s23;s24;s25;s25;s25;s26;s27;s27;s27;s28;s28;s32s36;s32;s36;s38;/rC:1.5851,2.1393,1.1422;2.2903,2.5123,.2136;1.3119,3.0691,1.9029;2.1409,1.2477,1.7845;1.7707,-1.3347,.6985;2.1544,-1.4165,1.7156;2.6092,-.6523,-.2983;.4311,-1.8847,.4795;2.2535,-.2805,-1.3914;3.8394,-.4725,.1839;-.2765,-2.2411,1.3998;.0744,-1.9748,-.7983;4.7022,.3421,-.5918;-1.1875,-2.5662,-1.0623;5.6623,.3583,-.065;4.8273,-.0687,-1.6041;4.2908,1.3597,-.6613;-1.3183,-2.5263,-2.1489;-1.2053,-3.6098,-.7147;-1.9944,-2.0137,-.5629;.1859,1.5629,.6177;-.7498,.9858,1.4125;-.3186,1.5642,-.6381;-1.8583,.6209,.6693;-.611,.7414,2.8327;-1.58,.9906,-.6504;.3394,2.0487,-1.8336;-3.0605,.0104,1.0194;-1.4726,1.1654,3.368;-.5544,-.3422,3.0128;.3066,1.2264,3.1803;-2.4951,.7696,-1.6775;.4988,1.2127,-2.527;-.2749,2.8301,-2.304;1.312,2.4595,-1.5497;-3.9803,-.2046,-.0041;-3.2668,-.2945,2.0455;-3.7027,.169,-1.3299;-2.2759,1.0544,-2.7072;-4.9358,-.6786,.2279;-4.4485,-.0189,-2.1045; 0.4966771 0.2540322 0.2391965 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= 411 411 411 411 411 MxSgAt= 41 MxSgA2= 41. 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= 413 412 412 413 413 MxSgAt= 41 MxSgA2= 41. 1 0.7609 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 B H H H C H C C O O O O C C H H H H H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.00234 -0.00009 0.00007 0.00131 0.16256 -0.01215 -0.05513 -0.05503 0.04698 -0.00129 0.04951 -0.00437 -0.00175 -0.00159 0.00002 0.00088 0.00118 0.00002 0.00079 0.00093 -0.00006 0.00011 0.00039 -0.00002 -0.00008 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 3.35294 -0.39837 0.33108 5.83556 182.74619 -54.28950 -61.98036 -61.86545 -28.47633 0.78049 -30.01039 2.65060 -1.96257 -1.78525 0.09370 3.92115 5.25729 0.10178 3.52762 4.14088 -0.06703 0.03575 0.12658 -0.02490 -0.09021 -0.00091 0.00741 0.00143 -0.01295 0.01091 -0.03330 0.01116 0.02057 0.01060 -0.00065 0.00296 -0.00255 0.01233 -0.00189 -0.00321 -0.00348 1.19641 -0.14215 0.11814 2.08227 65.20839 -19.37185 -22.11613 -22.07513 -10.16106 0.27850 -10.70845 0.94580 -0.70029 -0.63702 0.03343 1.39917 1.87593 0.03632 1.25874 1.47757 -0.02392 0.01276 0.04517 -0.00888 -0.03219 -0.00032 0.00264 0.00051 -0.00462 0.00389 -0.01188 0.00398 0.00734 0.00378 -0.00023 0.00106 -0.00091 0.00440 -0.00067 -0.00114 -0.00124 1.11842 -0.13288 0.11044 1.94653 60.95757 -18.10903 -20.67442 -20.63609 -9.49868 0.26034 -10.01039 0.88414 -0.65464 -0.59549 0.03126 1.30796 1.75364 0.03395 1.17669 1.38125 -0.02236 0.01192 0.04222 -0.00830 -0.03009 -0.00030 0.00247 0.00048 -0.00432 0.00364 -0.01111 0.00372 0.00686 0.00354 -0.00022 0.00099 -0.00085 0.00411 -0.00063 -0.00107 -0.00116 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 0.003448 0.000862 0.000604 0.005935 0.689061 0.006676 -0.046578 -0.046047 0.355931 0.058205 0.408626 0.038064 -0.000526 0.000209 -0.001497 -0.002041 -0.001754 -0.000787 -0.002207 -0.000007 0.001761 0.001839 0.000690 0.001066 0.001772 0.000805 0.000605 0.000637 0.001002 0.002140 0.002095 0.000536 0.000520 0.000411 0.000505 0.000420 0.000578 0.000402 0.000389 0.000307 0.000283 -0.000648 0.000561 -0.000902 -0.003754 -0.409767 -0.048222 0.019351 0.041446 -0.242562 -0.029613 -0.269765 -0.019709 0.003260 0.000208 0.003072 0.002245 0.003587 0.000791 0.002703 0.001413 -0.000733 -0.001221 -0.000873 -0.000514 -0.000743 -0.000433 -0.000155 -0.000321 -0.000378 -0.000573 -0.001060 -0.000268 -0.000080 -0.000111 -0.000017 -0.000241 -0.000221 -0.000246 -0.000183 -0.000147 -0.000156 -0.002801 -0.001423 0.000298 -0.002181 -0.279295 0.041546 0.027227 0.004602 -0.113369 -0.028592 -0.138860 -0.018354 -0.002734 -0.000417 -0.001575 -0.000203 -0.001833 -0.000004 -0.000496 -0.001406 -0.001029 -0.000619 0.000182 -0.000552 -0.001029 -0.000372 -0.000450 -0.000316 -0.000624 -0.001567 -0.001035 -0.000268 -0.000440 -0.000300 -0.000489 -0.000180 -0.000357 -0.000157 -0.000206 -0.000160 -0.000128 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 -0.004668 -0.002321 -0.000925 -0.003736 -0.271926 0.003668 0.016603 0.017264 -0.148313 -0.026352 -0.109290 -0.020138 -0.000475 0.001266 0.000928 0.001623 -0.001056 0.001464 0.000617 0.003024 -0.000430 0.000366 -0.000507 0.000117 0.001000 -0.000160 -0.000580 0.000218 0.000712 0.001690 0.001093 -0.000096 -0.000635 -0.000380 -0.000751 0.000107 0.000344 0.000008 -0.000158 0.000118 -0.000010 -0.002755 -0.001157 -0.001477 -0.005832 -0.464362 0.028353 0.035360 0.031297 -0.312078 -0.052014 -0.321079 -0.032004 -0.001044 0.000418 -0.000038 -0.000608 0.000601 0.001285 0.000759 0.001097 -0.000015 -0.000751 -0.000066 0.000038 -0.000603 0.000079 -0.000033 0.000073 -0.000448 -0.000064 -0.001671 0.000089 0.000100 -0.000050 -0.000189 0.000078 0.000074 0.000052 0.000093 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-0.819 1.802 4 H 1 0.1334 0.9639 -0.2304 0.4005 0.1602 0.9022 0.9065 -0.2126 -0.3647 -0.4739 -0.4658 0.9396 -63.589 -62.501 126.09 -22.69 -22.302 44.992 -21.211 -20.848 42.059 5 C 13 0.0878 0.9417 -0.3249 0.8969 -0.2167 -0.3856 0.4335 0.2576 0.8635 -0.0589 -0.0064 0.0653 -31.443 -3.415 34.859 -11.22 -1.219 12.438 -10.488 -1.139 11.628 6 H 1 0.8803 -0.268 -0.3915 0.4177 0.8291 0.3717 0.2249 -0.4908 0.8418 -0.0674 0.0178 0.0495 -9.039 2.394 6.645 -3.225 0.854 2.371 -3.015 0.799 2.216 7 C 13 0.8833 -0.1895 -0.4288 0.4524 0.1052 0.8856 0.1227 0.9762 -0.1787 -0.0649 0.0192 0.0457 -8.715 2.58 6.134 -3.11 0.921 2.189 -2.907 0.861 2.046 8 C 13 0.1585 0.977 -0.1427 0.4565 0.0556 0.888 0.8755 -0.2058 -0.4372 -0.2775 -0.2691 0.5467 20.08 19.475 -39.555 7.165 6.949 -14.114 6.698 6.496 -13.194 9 O 17 0.4506 0.1909 0.8721 0.1188 0.9554 -0.2705 0.8848 -0.2255 -0.4078 -0.0536 -0.0353 0.0889 3.881 2.551 -6.432 1.385 0.91 -2.295 1.295 0.851 -2.146 10 O 17 0.393 0.6723 0.6273 -0.1913 0.7271 -0.6594 0.8994 -0.1391 -0.4144 -0.2908 -0.2826 0.5735 21.043 20.452 -41.495 7.509 7.298 -14.807 7.019 6.822 -13.841 11 O 17 0.1892 -0.5625 0.8049 0.4795 0.7682 0.4242 0.8569 -0.3057 -0.415 -0.0382 -0.0225 0.0607 2.766 1.629 -4.396 0.987 0.581 -1.568 0.923 0.543 -1.466 12 O 17 0.3756 0.0973 0.9216 0.9208 0.0736 -0.3831 -0.1051 0.9925 -0.062 -0.0032 -1.0E-4 0.0033 -0.431 -0.017 0.448 -0.154 -0.006 0.16 -0.144 -0.006 0.15 13 C 13 0.1895 -0.6833 0.7051 0.8949 -0.1753 -0.4104 0.404 0.7088 0.5782 -0.0028 -2.0E-4 0.003 -0.375 -0.031 0.406 -0.134 -0.011 0.145 -0.125 -0.01 0.136 14 C 13 0.7641 -0.2198 -0.6065 0.6168 -0.0264 0.7866 0.1889 0.9752 -0.1154 -0.0017 -0.0016 0.0033 -0.925 -0.846 1.771 -0.33 -0.302 0.632 -0.309 -0.282 0.591 15 H 1 0.9103 -0.3828 -0.1576 0.3197 0.4082 0.8551 0.263 0.8287 -0.494 -0.0026 -0.0016 0.0042 -1.397 -0.852 2.249 -0.499 -0.304 0.802 -0.466 -0.284 0.75 16 H 1 -0.6236 0.0572 0.7796 0.757 0.2932 0.584 -0.1952 0.9543 -0.2261 -0.0024 -0.0017 0.0041 -1.285 -0.906 2.191 -0.458 -0.323 0.782 -0.429 -0.302 0.731 17 H 1 0.8758 -0.2004 -0.4392 0.1918 -0.6905 0.6974 0.443 0.695 0.5663 -0.0018 -0.0014 0.0032 -0.942 -0.74 1.682 -0.336 -0.264 0.6 -0.314 -0.247 0.561 18 H 1 0.8856 0.1029 -0.453 0.4424 -0.4845 0.7547 0.1418 0.8687 0.4746 -0.0025 -0.0016 0.0041 -1.346 -0.847 2.193 -0.48 -0.302 0.783 -0.449 -0.283 0.732 19 H 1 0.7762 -0.5162 -0.362 0.1499 -0.4066 0.9012 0.6124 0.7538 0.2382 -0.0025 -0.0016 0.0041 -1.35 -0.86 2.21 -0.482 -0.307 0.789 -0.45 -0.287 0.737 20 H 1 -0.0747 -0.5427 0.8366 0.1511 0.8231 0.5475 0.9857 -0.1673 -0.0205 -0.0012 -6.0E-4 0.0018 -0.161 -0.085 0.246 -0.057 -0.03 0.088 -0.054 -0.028 0.082 21 C 13 -0.0879 0.9891 0.1184 0.2815 -0.0894 0.9554 0.9555 0.1173 -0.2706 -0.0013 -8.0E-4 0.0021 -0.049 -0.032 0.081 -0.017 -0.011 0.029 -0.016 -0.011 0.027 22 N 14 0.2786 0.9416 0.1891 -0.0582 -0.18 0.9819 0.9586 -0.2846 0.0047 -0.0011 2.0E-4 8.0E-4 -0.041 0.009 0.032 -0.015 0.003 0.012 -0.014 0.003 0.011 23 N 14 0.0032 -0.3529 0.9357 -0.0773 0.9328 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0.013559620 -0.035915174 -0.018484204 0.027253617 -0.012268624 -0.001961643 -0.017023295 0.016360596 -0.012543747 -0.000882430 -0.009773635 -0.000607930 0.015382532 0.014111576 -0.030094055 -0.027899472 0.000746414 -0.004196348 -0.002892420 0.023163247 0.036204547 -0.006153291 0.001960688 0.004772057 0.000009406 -0.004852421 -0.001339933 0.004183810 -0.004704281 -0.000228949 0.004551641 0.080541821 0.019620383 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7603 0.7588 0.7594 0.7603 0.7598 0.7600 0.7596 0.7598 0.7596 0.7596 0.7591 0.7595 0.7596 0.7595 0.7597 0.7597 0.7599 0.7600 0.7602 0.7603 0.7605 0.7603 0.7602 0.7601 0.7602 0.7599 0.7597 0.7598 0.7596 0.7598 0.7592 0.7595 0.7595 0.7595 0.7597 0.7596 0.7596 0.7596 0.7593 0.7594 0.7593 0.7593 0.7593 0.7594 0.7595 0.7596 0.7596 0.7596 0.7596 0.7596 0.7595 0.7595 0.7595 0.7595 0.7596 0.7596 0.7596 0.7596 0.7596 0.7596 0.7596 0.7595 0.7595 0.7594 0.7594 0.7592 0.7593 0.7594 0.7594 0.7594 0.7595 0.7595 0.7596 0.7596 0.7596 0.7595 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NGot= 1572864000 LenX= 1572509120 LenY= 1572336454 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. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 117 C1[X(C14H20BN2O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.97179999999986 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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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 11 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e2_COOME_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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 5 5 5 7 7 8 8 10 12 13 13 13 14 14 14 20 21 21 22 22 23 23 24 24 25 25 25 26 27 27 27 28 28 32 32 36 36 38 2 3 4 21 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 22 23 24 25 26 27 26 28 29 30 31 32 33 34 35 36 37 38 39 38 40 41 1.2243 1.232 1.2314 1.6016 1.0901 1.4705 1.4646 1.2082 1.3335 1.2144 1.3297 1.4176 1.4184 1.0952 1.0996 1.0998 1.0951 1.1001 1.0981 4.2015 1.3565 1.3534 1.3836 1.4478 1.3858 1.4481 1.3984 1.3931 1.0993 1.1 1.0946 1.3933 1.0977 1.0997 1.0933 1.3927 1.0902 1.3927 1.0906 1.4051 1.0916 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 6 6 7 5 5 9 5 5 11 7 8 10 10 10 15 15 16 12 12 12 18 18 19 14 1 1 22 21 21 24 21 21 26 22 22 26 22 22 22 29 29 30 23 23 24 23 23 23 33 33 34 24 24 36 20 26 26 38 28 28 38 32 32 36 1 1 1 1 1 1 5 5 5 7 7 7 8 8 8 10 12 13 13 13 13 13 13 14 14 14 14 14 14 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 30 32 32 32 36 36 36 38 38 38 3 4 21 4 21 21 7 8 8 9 10 10 11 12 12 13 14 15 16 17 16 17 17 18 19 20 19 20 20 30 22 23 23 24 25 25 26 27 27 26 28 28 29 30 31 30 31 31 24 32 32 33 34 35 34 35 35 36 37 37 25 38 39 39 38 40 40 36 41 41 111.4779 110.8677 111.3784 108.9292 106.2633 107.7373 117.8151 115.6745 126.472 126.0329 110.09 123.8676 121.9947 114.4917 123.5067 116.1745 116.4772 106.1936 111.0003 109.7902 110.4001 110.1541 109.2689 106.0063 110.5517 111.0518 110.2576 110.1932 108.7675 109.6012 124.3202 128.9896 106.6773 110.4939 125.4843 123.9987 110.3096 126.6589 123.0114 106.1255 132.224 121.6506 109.7203 109.3774 108.4838 109.914 109.3658 109.9577 106.393 132.0691 121.5368 109.429 109.6992 108.3923 110.6173 108.7255 109.9365 116.9312 121.4931 121.5725 103.5913 116.9902 121.5036 121.5062 121.4572 119.2755 119.2665 121.4309 119.3054 119.2634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 3 3 4 4 6 6 8 8 6 6 7 7 5 9 5 11 7 7 7 8 8 8 12 18 19 14 1 1 23 23 1 1 22 22 21 21 25 25 21 21 21 24 24 24 21 21 27 27 21 21 21 26 26 26 22 22 28 28 22 22 26 26 22 29 31 23 23 24 24 24 24 37 37 26 26 39 39 28 28 40 40 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 8 8 10 10 10 12 12 12 14 14 14 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 26 26 26 26 28 28 28 28 32 32 32 32 36 36 36 36 21 21 21 21 21 21 7 7 7 7 8 8 8 8 10 10 12 12 13 13 13 14 14 14 20 20 20 30 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 26 26 26 26 28 28 28 28 30 30 30 32 32 32 32 36 36 36 36 38 38 38 38 38 38 38 38 22 23 22 23 22 23 9 10 9 10 11 12 11 12 13 13 14 14 15 16 17 18 19 20 30 30 30 25 24 25 24 25 26 27 26 27 26 28 26 28 29 30 31 29 30 31 24 32 24 32 33 34 35 33 34 35 23 32 23 32 36 37 36 37 20 20 20 38 39 38 39 38 40 38 40 36 41 36 41 32 41 32 41 174.7349 -6.7492 -63.6787 114.8373 52.943 -128.5411 -166.8119 12.0953 10.8284 -170.2644 9.6309 -169.4449 -168.0534 12.8708 -171.2723 7.6634 176.8364 -2.2236 -178.6344 -58.6161 62.3009 178.3644 -62.1477 58.6811 -31.4869 -148.6405 90.3882 114.5385 178.5428 -3.1512 -0.2531 178.0529 -178.5829 3.0204 0.1376 -178.2591 0.2682 -179.8008 -178.068 1.863 127.4303 -111.9306 8.0081 -54.4838 66.1554 -173.906 0.0254 179.6341 178.4916 -1.8997 116.0902 -122.3837 -2.3361 -62.1166 59.4095 179.4571 -0.1745 -179.8336 179.8856 0.2264 179.4954 -1.1467 -0.5824 178.7755 -16.6477 103.8734 -135.6775 -179.2819 0.6942 0.2776 -179.7463 0.4486 -179.8845 -178.9087 0.7581 -0.4098 179.8036 179.6142 -0.1725 0.0461 179.8328 -179.6208 0.1659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00085 0.00160 0.00178 0.00228 0.00320 0.00387 0.00618 0.00777 0.00969 0.01187 0.01492 0.01634 0.01735 0.01800 0.01964 0.02079 0.02156 0.02429 0.02524 0.03021 0.03121 0.03389 0.03573 0.04095 0.04597 0.04637 0.04875 0.05580 0.05900 0.05962 0.06274 0.06475 0.06955 0.07217 0.07430 0.08258 0.08409 0.08984 0.09843 0.10232 0.10601 0.10945 0.10981 0.11016 0.11967 0.12123 0.12228 0.12388 0.13341 0.13430 0.13678 0.15310 0.16670 0.17337 0.17640 0.18184 0.18397 0.18655 0.19016 0.19164 0.19227 0.19369 0.19662 0.20828 0.20962 0.21173 0.21495 0.22512 0.23016 0.24333 0.24979 0.25705 0.25975 0.26332 0.29071 0.29741 0.30297 0.34045 0.34261 0.34454 0.34519 0.34557 0.34635 0.34850 0.35374 0.35599 0.35671 0.35740 0.36127 0.36231 0.36515 0.36553 0.36763 0.36911 0.37032 0.37441 0.38463 0.38592 0.39368 0.40028 0.40751 0.41210 0.43354 0.43955 0.46444 0.46941 0.49727 0.51190 0.52107 0.52599 0.54875 0.60535 0.87751 0.90456 1.04678 3.46731 Angle between quadratic step and forces= 78.22 degrees. 1 2 3 0.00085294 0.00000253 0.00000000 0.00000054 0.00000000 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.31357 2.32818 2.32704 3.02652 2.05996 2.77885 2.76765 2.28310 2.51993 2.29481 2.51279 2.67885 2.68043 2.06971 2.07791 2.07840 2.06950 2.07897 2.07503 7.93964 2.56339 2.55752 2.61465 2.73593 2.61877 2.73643 2.64260 2.63252 2.07738 2.07865 2.06850 2.63301 2.07438 2.07806 2.06605 2.63178 2.06024 2.63185 2.06098 2.65532 2.06278 2.06287 1.94566 1.93501 1.94392 1.90117 1.85465 1.88037 2.05626 2.01890 2.20735 2.19969 1.92143 2.16190 2.12921 1.99826 2.15560 2.02763 2.03291 1.85343 1.93732 1.91620 1.92684 1.92255 1.90710 1.85016 1.92949 1.93822 1.92436 1.92323 1.89835 1.91290 2.16980 2.25129 1.86187 1.92848 2.19011 2.16419 1.92527 2.21061 2.14695 1.85224 2.30774 2.12320 1.91498 1.90900 1.89340 1.91836 1.90879 1.91912 1.85691 2.30504 2.12122 1.90990 1.91461 1.89180 1.93064 1.89762 1.91875 2.04083 2.12045 2.12184 1.80801 2.04186 2.12064 2.12068 2.11983 2.08175 2.08159 2.11937 2.08227 2.08154 3.04970 -0.11780 -1.11140 2.00429 0.92403 -2.24346 -2.91142 0.21110 0.18899 -2.97167 0.16809 -2.95737 -2.93309 0.22464 -2.98927 0.13375 3.08638 -0.03881 -3.11776 -1.02304 1.08736 3.11305 -1.08468 1.02418 -0.54955 -2.59427 1.57757 1.99907 3.11616 -0.05500 -0.00442 3.10761 -3.11686 0.05272 0.00240 -3.11121 0.00468 -3.13812 -3.10787 0.03252 2.22408 -1.95356 0.13977 -0.95092 1.15463 -3.03523 0.00044 3.13521 3.11527 -0.03316 2.02616 -2.13600 -0.04077 -1.08414 1.03689 3.13212 -0.00304 -3.13869 3.13960 0.00395 3.13279 -0.02001 -0.01016 3.12022 -0.29056 1.81293 -2.36802 -3.12906 0.01212 0.00485 -3.13716 0.00783 -3.13958 -3.12255 0.01323 -0.00715 3.13816 3.13486 -0.00301 0.00080 3.13867 -3.13497 0.00290 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 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 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 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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AuxInfo=1/0/N:25,27,36,38,28,32,24,26,21,1,22,23;13,14,5,7,8,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(11,12);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:41nB4HHHC3HC3C3O1OO1OCCHHHHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s5;s5;s7;s7;s8;s8;s10;s12;s13;s13;s13;s14;s14;s14;s1;s21;s21;s22;s22;s23s24;s23;s24;s25;s25;s25;s26;s27;s27;s27;s28;s28;s32s36;s32;s36;s38;/rC:1.5851,2.1393,1.1422;2.2903,2.5123,.2136;1.3119,3.0691,1.9029;2.1409,1.2477,1.7845;1.7707,-1.3347,.6985;2.1544,-1.4165,1.7156;2.6092,-.6523,-.2983;.4311,-1.8847,.4795;2.2535,-.2805,-1.3914;3.8394,-.4725,.1839;-.2765,-2.2411,1.3998;.0744,-1.9748,-.7983;4.7022,.3421,-.5918;-1.1875,-2.5662,-1.0623;5.6623,.3583,-.065;4.8273,-.0687,-1.6041;4.2908,1.3597,-.6613;-1.3183,-2.5263,-2.1489;-1.2053,-3.6098,-.7147;-1.9944,-2.0137,-.5629;.1859,1.5629,.6177;-.7498,.9858,1.4125;-.3186,1.5642,-.6381;-1.8583,.6209,.6693;-.611,.7414,2.8327;-1.58,.9906,-.6504;.3394,2.0487,-1.8336;-3.0605,.0104,1.0194;-1.4726,1.1654,3.368;-.5544,-.3422,3.0128;.3066,1.2264,3.1803;-2.4951,.7696,-1.6775;.4988,1.2127,-2.527;-.2749,2.8301,-2.304;1.312,2.4595,-1.5497;-3.9803,-.2046,-.0041;-3.2668,-.2945,2.0455;-3.7027,.169,-1.3299;-2.2759,1.0544,-2.7072;-4.9358,-.6786,.2279;-4.4485,-.0189,-2.1045; 0.4966771 0.2540322 0.2391965 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= 413 412 412 413 413 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -979.750870323703 -979.750870324 1 0.7595 9.699728203470e+02 -5.931126329852e+03 2.155575352087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572509120 LenY= 1572336454 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7595 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12387 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.91D-14 1.00D-09 XBig12= 2.05D+02 5.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.91D-14 1.00D-09 XBig12= 3.10D+01 6.47D-01. 123 vectors produced by pass 2 Test12= 4.91D-14 1.00D-09 XBig12= 8.66D-01 2.74D-01. 123 vectors produced by pass 3 Test12= 4.91D-14 1.00D-09 XBig12= 1.22D-02 1.59D-02. 123 vectors produced by pass 4 Test12= 4.91D-14 1.00D-09 XBig12= 1.57D-04 1.94D-03. 123 vectors produced by pass 5 Test12= 4.91D-14 1.00D-09 XBig12= 1.56D-06 1.36D-04. 122 vectors produced by pass 6 Test12= 4.91D-14 1.00D-09 XBig12= 1.23D-08 8.52D-06. 74 vectors produced by pass 7 Test12= 4.91D-14 1.00D-09 XBig12= 8.97D-11 6.45D-07. 11 vectors produced by pass 8 Test12= 4.91D-14 1.00D-09 XBig12= 7.84D-13 5.43D-08. 3 vectors produced by pass 9 Test12= 4.91D-14 1.00D-09 XBig12= 7.09D-15 7.65D-09. 1 vectors produced by pass 10 Test12= 4.91D-14 1.00D-09 XBig12= 1.05D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 949 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.322 34.997 144.423 13.265 -3.763 184.612 230.330 35.625 162.123 11.250 -12.926 233.505 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 B H H H C H C C O O O O C C H H H H H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.00318 0.00001 0.00060 0.00291 0.16245 -0.01216 -0.05255 -0.05398 0.04023 0.00236 0.04809 -0.00045 -0.00121 -0.00161 0.00001 0.00074 0.00123 0.00005 0.00110 0.00080 0.00135 0.00021 -0.00040 -0.00030 -0.00017 0.00025 0.00012 0.00017 0.00002 0.00005 0.00004 -0.00023 0.00006 0.00008 0.00003 -0.00015 -0.00001 0.00029 0.00001 0.00001 -0.00002 4.56812 0.04880 2.66307 12.98674 182.62429 -54.37063 -59.07101 -60.67837 -24.38972 -1.42884 -29.15446 0.26999 -1.35644 -1.81480 0.03895 3.31793 5.50550 0.21106 4.93631 3.59527 1.51556 0.06933 -0.12990 -0.33367 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6587 33.8163 54.6131 57.7777 67.0035 86.2324 106.6999 115.1537 120.6343 127.3406 152.3619 155.2443 160.8787 167.0032 176.3530 179.3152 185.1291 222.6888 237.6346 244.8658 272.7048 310.6534 322.3260 326.8921 339.3217 347.6158 374.4097 407.4687 448.9531 492.0552 574.5996 581.3376 586.1326 593.4201 602.5753 627.8431 690.1256 691.9921 733.7167 773.2058 777.3331 792.4714 798.3412 807.6974 859.1398 887.5010 891.6086 895.7056 904.9172 973.4796 997.9242 1018.9976 1046.7230 1067.8628 1079.5064 1128.5795 1133.1449 1134.4069 1150.9553 1153.9223 1156.1309 1157.3090 1160.9925 1173.6607 1182.1669 1183.2790 1186.9465 1208.1015 1219.0524 1248.9455 1264.4547 1288.5412 1370.1732 1375.1142 1421.1173 1425.3461 1427.5001 1436.8127 1453.8917 1461.1540 1466.9062 1468.9928 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -979.7508703 0.759525 0. 0.750072 4.177E-9 5.863E-6 0.3325203 0.3550745 -979.3957958 -979.3948516 -979.4710089 6.2027841,-3.7829507,-2.4198333,3.4077154,-1.763381,5.6914339 C01 [X(C14H20B1N2O4)] 0.8677334 0.6137566 -1.4207903 0.1966613 0.0109442 0.0927057 0.0448875 0.225554 0.0225132 0.1863439 0.1544828 -0.0672452 -0.2285023 -0.1306764 -0.0024728 -0.1624482 -0.2649341 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Gaussian 16 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 117 C1[X(C14H20BN2O4)] UwB97XD 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.97179999999986 AuxInfo=1/0/N:25,27,36,38,28,32,24,26,21,1,22,23;13,14,5,7,8,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(11,12);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:41nB4HHHC3HC3C3O1OO1OCCHHHHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s5;s5;s7;s7;s8;s8;s10;s12;s13;s13;s13;s14;s14;s14;s1;s21;s21;s22;s22;s23s24;s23;s24;s25;s25;s25;s26;s27;s27;s27;s28;s28;s32s36;s32;s36;s38;/rC:.0283,-1.6049,2.0469;-.6256,-2.5129,1.55;.7311,-2.0102,2.9741;-.7087,-.7115,2.4652;-1.4669,1.1562,.4847;-1.6959,1.5564,1.4724;-2.1417,-.084,.0734;-.4668,1.8995,-.2849;-1.8449,-.7745,-.8724;-3.1355,-.366,.9167;.1941,2.7901,.2097;-.3641,1.5295,-1.558;-3.7514,-1.6326,.7561;.5427,2.2684,-2.3601;-4.5491,-1.6815,1.5049;-4.168,-1.7428,-.2556;-3.0151,-2.43,.9342;.5135,1.8065,-3.3527;.2338,3.3225,-2.4213;1.5603,2.2217,-1.9502;1.0276,-.9528,.9786;1.7994,.1365,1.2189;1.3025,-1.3525,-.2849;2.5749,.4344,.1124;1.7978,.9149,2.4396;2.2534,-.5219,-.856;.6921,-2.4576,-.9942;3.5126,1.4352,-.1316;2.8246,1.0093,2.8207;1.3806,1.9121,2.236;1.1816,.3964,3.181;2.8601,-.5214,-2.1103;.1382,-2.074,-1.8608;1.469,-3.167,-1.3143;-.011,-2.954,-.32;4.1264,1.4333,-1.3818;3.7469,2.1912,.6181;3.806,.4712,-2.3545;2.6061,-1.265,-2.8666;4.8688,2.1994,-1.6131;4.3072,.5049,-3.3237; chk=e2_COOME_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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 11 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e2_COOME_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1056 A 931 A 931 1411 1056 78 77 1825.8661262608 41 41 41 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 -0.0388391666 0.000000 1.224287 0.000000 1.232019 2.030094 0.000000 1.231418 2.022207 2.004637 0.000000 3.507116 3.912113 4.588509 2.825878 0.000000 3.646462 4.208356 4.567894 2.665219 1.090085 0.000000 3.304071 3.221567 4.514117 2.857937 1.470507 2.201508 0.000000 4.238271 4.781297 5.228906 3.799828 1.464578 2.171793 2.620648 0.000000 3.566641 3.221300 4.791500 3.526278 2.390030 3.309647 1.208166 3.065085 0.000000 3.580775 3.362986 4.678311 2.899378 2.299501 2.465089 1.333487 3.701087 2.243541 0.000000 4.766458 5.530839 5.565387 4.261894 2.346132 2.586241 3.706069 1.214362 4.246818 4.641858 0.000000 4.793044 5.105724 5.853930 4.618062 2.351130 3.310235 2.902484 1.329712 2.823314 4.170974 2.241786 0.000000 3.994142 3.342998 5.015437 3.609344 3.615231 3.861080 2.335683 4.934368 2.650094 1.417586 5.951981 5.179490 0.000000 5.889740 6.286094 6.840780 5.807740 3.656320 4.495233 4.319977 2.337063 4.144111 5.586315 2.645364 1.418425 6.585467 0.000000 4.610083 4.010897 5.490647 4.075777 4.312025 4.315789 3.224443 5.717746 3.713118 2.018688 6.646160 6.099670 1.095245 7.514506 0.000000 4.788457 4.049891 5.873929 4.520239 4.030848 4.470084 2.639273 5.192871 2.591290 2.082272 6.308059 5.183949 1.099581 6.535290 1.802282 0.000000 3.343828 2.468946 4.286159 3.258296 3.931856 4.233332 2.647177 5.169548 2.715453 2.067601 6.170361 5.377328 1.099844 6.751710 1.799805 1.793579 0.000000 6.405327 6.632559 7.392077 6.456129 4.366919 5.312769 4.728856 3.221914 4.286647 6.021796 3.709467 2.016903 6.848245 1.095132 7.835337 6.641223 6.983961 0.000000 6.654793 7.110663 7.602338 6.406198 4.003752 4.690853 4.844663 2.660837 4.848277 6.008257 2.684629 2.077944 7.108499 1.100141 7.958136 7.051488 7.409839 1.801091 0.000000 5.741666 6.280617 6.545662 5.766109 4.028415 4.770754 4.807949 2.643142 4.662060 6.079956 2.618199 2.082454 7.098889 1.098058 8.031108 7.169581 7.133894 1.798676 1.786995 0.000000 1.601567 2.343800 2.277732 2.298495 3.303731 3.735990 3.408669 3.459085 3.421928 4.204722 3.910994 3.812218 4.832244 4.664625 5.648749 5.398301 4.304351 5.161220 5.519786 4.351945 0.000000 2.618179 3.606875 2.971637 2.926278 3.499654 3.781193 4.110115 3.241117 4.299370 4.969592 3.261469 3.785766 5.844251 4.351264 6.609925 6.427715 5.463263 5.034026 5.084533 3.801080 1.356486 0.000000 2.669116 2.903571 3.373426 3.466789 3.815148 4.532124 3.687846 3.702126 3.253527 4.702401 4.316818 3.564315 5.167554 4.242075 6.128058 5.484466 4.613932 4.473643 5.249994 3.951595 1.353379 2.173797 0.000000 3.792865 4.582148 4.191079 4.198885 4.122554 4.620383 4.745127 3.399375 4.686755 5.821976 3.350693 3.553433 6.686418 3.688694 7.560923 7.095174 6.334618 4.258931 4.499030 2.911703 2.251365 1.383613 2.229303 0.000000 3.103984 4.291135 3.159098 2.988046 3.812896 3.681391 4.702775 3.677009 5.205094 5.319485 3.325760 4.586073 6.333832 5.142429 6.920877 7.065243 6.051306 5.999559 5.645426 4.586328 2.493224 1.447790 3.579013 2.500147 0.000000 3.814525 4.247548 4.382051 4.454260 4.295827 5.033673 4.513627 3.686263 4.106141 5.675115 4.043042 3.398885 6.315863 3.602035 7.293382 6.563968 5.882399 3.831736 4.616107 3.033985 2.248111 2.223667 1.385792 1.398403 3.623945 0.000000 3.227310 2.865696 3.993593 4.120465 4.461822 5.281936 3.847684 4.564023 3.046987 4.762017 5.407072 4.162994 4.846502 4.921758 5.858191 4.967619 4.178814 4.876209 5.971333 4.854294 2.503731 3.585120 1.448057 3.623925 4.938333 2.490746 0.000000 5.111622 5.961575 5.408672 5.401084 5.025293 5.451285 5.858466 4.009323 5.842525 6.967115 3.600713 4.131904 7.935091 3.805356 8.796851 8.313072 7.660735 4.416769 4.422123 2.781589 3.620868 2.538830 3.560868 1.393068 3.134116 2.437339 4.884006 0.000000 3.905345 5.091544 3.677424 3.946080 4.888313 4.748877 5.779858 4.611975 6.214940 6.406150 4.111982 5.441641 7.381432 5.799455 7.958852 8.119928 7.034845 6.639852 6.288249 5.082335 3.236095 2.092518 4.188025 2.779941 1.099300 4.023558 5.578530 3.061269 0.000000 3.772807 4.906743 4.043696 3.361741 3.427389 3.189739 4.589968 3.125360 5.223460 5.227363 2.506898 4.193415 6.410369 4.685454 6.972142 7.096001 6.314338 5.656526 4.999472 4.201475 3.148614 2.088734 4.125405 2.849528 1.099976 4.030731 5.477477 3.221604 1.800595 0.000000 2.573240 3.793414 2.457143 2.305041 3.855145 3.541863 4.575173 4.121740 5.192421 4.934123 3.941276 5.111838 5.859327 5.883595 6.322079 6.708526 5.536151 6.717399 6.391091 5.459326 2.587411 2.073429 3.884008 3.370302 1.094605 4.276594 5.081028 4.181653 1.790152 1.797233 0.000000 5.145405 5.432703 5.709703 5.805848 5.317084 6.157151 5.475267 4.501213 4.871740 6.718200 4.843199 3.860960 7.291303 3.635348 8.325442 7.370654 6.886923 3.531207 4.665828 3.039706 3.617385 3.555464 2.539538 2.436216 4.888059 1.393331 3.113696 2.858179 5.163259 5.196289 5.626494 0.000000 3.937203 3.522696 4.871486 4.613814 4.302468 5.258658 3.591568 4.317111 2.568684 4.620454 5.286725 3.650862 4.708677 4.389673 5.783867 4.607599 4.228679 4.174293 5.426351 4.525847 3.179591 4.138805 2.087905 4.015238 5.493673 2.809349 1.097716 5.166311 6.216022 5.849431 5.710555 3.143485 0.000000 3.976549 3.608254 4.502549 5.005615 5.526808 6.331870 4.946541 5.520490 4.111110 5.833037 6.279760 5.047431 5.821791 5.612075 6.809752 5.909763 5.070095 5.459286 6.698123 5.426871 3.217840 4.176006 2.092760 4.028403 5.555312 2.796746 1.099662 5.172546 6.031316 6.197560 5.743488 3.093218 1.806750 0.000000 2.724602 2.017206 3.506026 3.643164 4.434063 5.137636 3.596126 4.874977 2.901510 4.241435 5.772186 4.664680 4.110293 5.634088 5.054131 4.330363 3.297273 5.668799 6.623490 5.649356 2.601860 3.898319 2.071531 4.284254 5.084822 3.366032 1.093308 5.631773 5.797575 5.670006 4.990410 4.167306 1.780695 1.795682 0.000000 6.146592 6.837344 6.508452 6.540457 5.902978 6.485399 6.611251 4.745236 6.386724 7.826548 4.453832 4.494974 8.719488 3.807472 9.659179 8.952796 8.443294 4.132373 4.449891 2.743925 4.568088 3.722892 4.115653 2.374365 4.504895 2.758138 5.204225 1.392679 4.419926 4.566933 5.528623 2.440294 5.332518 5.313097 6.123251 0.000000 5.502715 6.489676 5.683135 5.629398 5.317250 5.545905 6.336336 4.319229 6.502777 7.348181 3.626035 4.698305 8.418159 4.375255 9.198323 8.881759 8.196350 5.135214 4.781205 3.373190 4.172484 2.894054 4.398739 2.171643 2.957335 3.429965 5.791646 1.090230 2.664435 2.880073 4.046027 3.948299 6.112229 6.134611 6.440150 2.172117 0.000000 6.160630 6.617357 6.633770 6.709027 6.027757 6.789262 6.448158 4.957810 5.973405 7.719203 4.999869 4.375453 8.438977 3.725450 9.451889 8.537714 8.109251 3.690563 4.571117 2.875910 4.566938 4.111867 3.725207 2.757271 5.216625 2.375368 4.486113 2.440579 5.294872 5.388091 6.126548 1.392713 4.491608 4.447500 5.517374 1.405135 3.434879 0.000000 5.558972 5.613118 6.179363 6.302517 5.803618 6.730081 5.707881 5.110888 4.901867 6.934452 5.632532 4.282941 7.326377 4.122958 8.395252 7.275548 6.884773 3.748252 5.183742 3.753740 4.168237 4.393831 2.893469 3.429723 5.793168 2.172320 2.931129 3.948791 6.129068 6.134513 6.431349 1.090624 2.785009 2.705555 4.023318 3.434669 5.038879 2.171789 0.000000 7.162282 7.899314 7.475574 7.497622 6.754982 7.282093 7.563399 5.506542 7.380133 8.777757 5.052160 5.275888 9.726485 4.390582 10.652730 9.952231 9.490789 4.706252 4.837073 3.325626 5.604286 4.657973 5.205661 3.369671 5.244565 3.849517 6.286139 2.148929 5.025370 5.202459 6.311052 3.418266 6.379730 6.359698 7.214032 1.091577 2.497429 2.160006 4.323554 0.000000 7.183515 7.562567 7.666603 7.755639 6.947497 7.755332 7.312685 5.828335 6.744907 8.610014 5.884276 5.097894 9.281912 4.267227 10.321345 9.289464 8.964291 4.010864 5.034423 3.518381 5.602693 5.201874 4.659693 3.848694 6.299261 3.370725 5.222273 3.418477 6.340860 6.438579 7.217459 2.149319 5.115751 5.057250 6.295505 2.160010 4.323838 1.091623 2.497073 2.472392 0.000000 C14H20BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.97179999999986 AuxInfo=1/0/N:25,27,36,38,28,32,24,26,21,1,22,23;13,14,5,7,8,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(11,12);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:41nB4HHHC3HC3C3O1OO1OCCHHHHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s5;s5;s7;s7;s8;s8;s10;s12;s13;s13;s13;s14;s14;s14;s1;s21;s21;s22;s22;s23s24;s23;s24;s25;s25;s25;s26;s27;s27;s27;s28;s28;s32s36;s32;s36;s38;/rC:1.5851,2.1393,1.1422;2.2903,2.5123,.2136;1.3119,3.0691,1.9029;2.1409,1.2477,1.7845;1.7707,-1.3347,.6985;2.1544,-1.4165,1.7156;2.6092,-.6523,-.2983;.4311,-1.8847,.4795;2.2535,-.2805,-1.3914;3.8394,-.4725,.1839;-.2765,-2.2411,1.3998;.0744,-1.9748,-.7983;4.7022,.3421,-.5918;-1.1875,-2.5662,-1.0623;5.6623,.3583,-.065;4.8273,-.0687,-1.6041;4.2908,1.3597,-.6613;-1.3183,-2.5263,-2.1489;-1.2053,-3.6098,-.7147;-1.9944,-2.0137,-.5629;.1859,1.5629,.6177;-.7498,.9858,1.4125;-.3186,1.5642,-.6381;-1.8583,.6209,.6693;-.611,.7414,2.8327;-1.58,.9906,-.6504;.3394,2.0487,-1.8336;-3.0605,.0104,1.0194;-1.4726,1.1654,3.368;-.5544,-.3422,3.0128;.3066,1.2264,3.1803;-2.4951,.7696,-1.6775;.4988,1.2127,-2.527;-.2749,2.8301,-2.304;1.312,2.4595,-1.5497;-3.9803,-.2046,-.0041;-3.2668,-.2945,2.0455;-3.7027,.169,-1.3299;-2.2759,1.0544,-2.7072;-4.9358,-.6786,.2279;-4.4485,-.0189,-2.1045; 0.4966771 0.2540322 0.2391965 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= 1044 1044 1044 1044 1044 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -980.322440387922 -980.446032228797 -0.123591840875 -980.827216852436 -0.381184623639 -980.828376453794 -0.001159601358 -980.828443234612 -0.000066780818 -980.828467817755 -0.000024583143 -980.828468848326 -0.000001030571 -980.828469229684 -0.000000381358 -980.828469316082 -0.000000086397 -980.828469362988 -0.000000046906 -980.828469383028 -0.000000020040 -980.828469387654 -0.000000004626 -980.828469388498 -0.000000000844 -980.828469388570 -0.000000000072 -980.828469389 14 0.7593 9.758401625280e+02 -5.939001562060e+03 2.156505643050e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570611058 LenY= 1569494866 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7593 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 B H H H C H C C O O O O C C H H H H H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.00217 0.00001 0.00067 0.00318 0.05528 -0.01210 -0.03664 -0.03763 0.01205 -0.00151 0.01452 -0.00355 -0.00099 -0.00128 -0.00000 0.00084 0.00137 0.00004 0.00123 0.00097 0.00100 -0.00003 -0.00029 -0.00019 -0.00020 0.00008 0.00008 0.00006 0.00001 0.00004 0.00003 -0.00013 0.00006 0.00008 0.00002 -0.00007 -0.00001 0.00012 0.00001 0.00001 -0.00002 3.10867 0.05970 3.01166 14.21796 62.14314 -54.06885 -41.19515 -42.29788 -7.30629 0.91472 -8.79937 2.15103 -1.11119 -1.44054 -0.00591 3.76599 6.13829 0.17660 5.48854 4.32780 1.12925 -0.00809 -0.09383 -0.21799 -0.22243 0.09162 0.08939 0.07173 0.06394 0.15952 0.11726 -0.14131 0.27443 0.36017 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-0.4069 0.8833 0.2327 -0.4945 -0.4895 0.984 -66.357 -65.689 132.046 -23.678 -23.439 47.117 -22.134 -21.911 44.046 5 C 13 0.8404 0.4611 -0.2849 -0.3957 0.8811 0.259 0.3704 -0.1049 0.9229 -0.0602 -0.0052 0.0653 -32.094 -2.752 34.846 -11.452 -0.982 12.434 -10.705 -0.918 11.623 6 H 1 -0.271 0.8927 0.36 0.8807 0.079 0.4671 -0.3885 -0.4436 0.8076 -0.0539 0.0131 0.0408 -7.232 1.762 5.47 -2.58 0.629 1.952 -2.412 0.588 1.825 7 C 13 -0.4165 0.9067 0.0664 0.0953 -0.0291 0.995 0.9041 0.4208 -0.0743 -0.0568 0.0155 0.0413 -7.617 2.075 5.542 -2.718 0.74 1.978 -2.541 0.692 1.849 8 C 13 0.8296 0.5261 -0.1871 0.3933 -0.3128 0.8645 -0.3963 0.7908 0.4665 -0.2497 -0.238 0.4877 18.07 17.221 -35.291 6.448 6.145 -12.593 6.028 5.744 -11.772 9 O 17 0.3305 -0.2123 0.9196 0.9083 0.3363 -0.2488 -0.2565 0.9175 0.304 -0.0594 -0.0407 0.1001 4.3 2.944 -7.244 1.534 1.05 -2.585 1.434 0.982 -2.416 10 O 17 0.7765 0.1511 0.6117 -0.5715 -0.2401 0.7847 -0.2654 0.9589 0.1001 -0.2896 -0.2773 0.5669 20.952 20.069 -41.021 7.476 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 NSF 2025-06-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-980.8284694 S2=0.759273 S2-1=0. S2A=0.750069 RMSD=5.209e-09 Dipole=0.8158451,0.5608076,-1.3475553 Quadrupole=6.2788239,-4.0478172,-2.2310067,3.1967448,-2.0159099,5.6883527 PG=C01 [X(C14H20B1N2O4)] 0 0.0283355993 -1.604927254 2.0468580687 0 -0.6256023668 -2.5128789079 1.5500008308 0 0.7310717397 -2.010217025 2.9740969307 0 -0.7087096438 -0.7115260607 2.4651743321 0 -1.466912895 1.1561631376 0.4846566929 0 -1.6958969683 1.5563603506 1.4724293006 0 -2.141715998 -0.0839656009 0.0734251578 0 -0.4667723916 1.8994552465 -0.2849042924 0 -1.8449112523 -0.7745440352 -0.872446347 0 -3.1354751388 -0.3659903763 0.916688554 0 0.194076646 2.7901330584 0.2097144122 0 -0.3641363776 1.529465562 -1.5579739775 0 -3.7513796857 -1.6326439971 0.756062836 0 0.5427319005 2.2684078922 -2.3601480905 0 -4.549138865 -1.6815393219 1.5048956336 0 -4.1679952611 -1.7427970187 -0.2555582316 0 -3.015073527 -2.4300090619 0.9341637466 0 0.5134712834 1.8065102269 -3.3526746515 0 0.2337925492 3.3225083392 -2.4212994345 0 1.5603251838 2.2217224598 -1.9502020028 0 1.0276313898 -0.9528477281 0.9785806152 0 1.7994042768 0.1365049566 1.2188546643 0 1.3024892999 -1.3525369821 -0.2848818664 0 2.5748541225 0.4343815629 0.1123587614 0 1.7977800136 0.9149038966 2.439587073 0 2.2534166018 -0.5218956396 -0.8560127045 0 0.692119413 -2.4576337358 -0.9941631949 0 3.5126323419 1.4352166366 -0.1316464217 0 2.8245686908 1.0092516862 2.8207234567 0 1.3805997703 1.9121290455 2.2359944569 0 1.1816251599 0.3963891592 3.1809754605 0 2.8601339446 -0.5213920148 -2.1103114058 0 0.1382350939 -2.0739679077 -1.8607613467 0 1.4690312872 -3.1669881853 -1.3142875766 0 -0.0109783685 -2.954040394 -0.319955177 0 4.1263551452 1.4333454669 -1.3818045651 0 3.7469120758 2.1912281654 0.6181280911 0 3.8060293338 0.4712328672 -2.3544997817 0 2.6060605726 -1.2650010096 -2.8665876414 0 4.8687505183 2.1994217155 -1.6131418323 0 4.3071617156 0.504933275 -3.3237117532