Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 78 78 368 (5D, 7F) def2SVP 105 105 C1[X(C12H18BIN4O)] C1[X(C12H18BIN4O)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 353.87007 0 1 AuxInfo=1/0/N:21,22,30,31,10,12,8,9,14,2,3,1,17,19,4,6,20,29,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,19.1/rA:37nC3C3C3NHNHC3C3C3HC3HC3HHB4O1INCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;s17;s2;s20;s20;s21;s21;s21;s22;s22;s22;s3;s29;s29;s30;s30;s30;s31;s31;s31;/rC:.4131,1.4614,-.0087;.6022,3.6989,-.0396;1.8544,3.1786,.0581;-.2579,2.6217,-.0793;-1.2698,2.6546,-.1522;1.7003,1.8087,.0745;2.422,1.0889,.1297;-1.169,-.1608,-1.3266;-1.1469,-.1619,1.3308;-2.5037,-.3029,-1.2631;-.7008,-.1333,-2.3186;-2.4819,-.3078,1.2899;-.6618,-.1344,2.3146;-3.2551,-.3584,.0203;-3.1344,-.4011,-2.1533;-3.0968,-.4088,2.1908;-.2852,-.0013,-.0056;-4.4698,-.4392,.0297;1.4447,-1.5251,-.011;.1392,5.0927,-.1012;-.1913,5.9293,1.0615;-.0648,5.8656,-1.3348;-.5102,6.8945,.7273;-.978,5.4677,1.6209;.6736,6.0347,1.6825;-1.1023,6.1062,-1.4375;.5078,6.7683,-1.289;.2516,5.2848,-2.176;3.1677,3.8345,.1343;4.0011,4.202,-1.0196;3.8509,4.2244,1.3761;4.9074,4.6547,-.6753;4.2335,3.3243,-1.5857;3.4689,4.8946,-1.6378;4.7533,3.6588,1.4794;4.0859,5.2677,1.3414;3.2108,4.0305,2.2113; /usr/local/CompChem/Gaussian/g16/g16 Output=e4_I.log chk=e4_I.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 12 12 12 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 127 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 126.9004000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 5 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 2 2 3 3 4 6 8 8 8 9 9 9 10 10 12 12 14 17 20 20 21 21 21 22 22 22 29 29 30 30 30 31 31 31 4 6 17 3 4 20 6 29 5 7 10 11 17 12 13 17 14 15 14 16 18 19 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 1.3423 1.3358 1.6209 1.3595 1.379 1.47 1.3787 1.47 1.015 1.0208 1.3437 1.0973 1.5974 1.3436 1.0972 1.5982 1.4882 1.0954 1.4874 1.0953 1.2174 2.3053 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 4 2 2 6 1 1 2 1 1 3 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 1 1 1 8 8 9 2 2 21 20 20 20 23 23 24 20 20 20 26 26 27 3 3 30 29 29 29 32 32 33 29 29 29 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 17 17 4 20 20 6 29 29 2 5 5 3 7 7 11 17 17 13 17 17 14 15 15 14 16 16 12 18 18 8 9 19 9 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 105.0835 124.3927 130.5154 106.1194 130.9909 122.8897 106.1496 130.9886 122.8617 111.22 122.016 126.764 111.4275 120.0865 128.4825 117.9899 121.3998 120.5949 117.9904 121.4154 120.5819 123.1106 122.8826 114.0025 123.1028 122.8685 114.0267 118.1898 120.8587 120.9511 109.0777 108.9389 105.8561 112.5276 110.3203 109.8876 125.2644 125.2644 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 125.2644 125.2644 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 6 6 17 17 4 4 17 17 4 4 4 6 6 6 4 4 20 20 3 3 20 20 3 3 4 4 2 2 29 29 2 2 6 6 11 11 17 17 10 10 10 11 11 11 13 13 17 17 12 12 12 13 13 13 8 8 15 15 9 9 16 16 2 2 2 22 22 22 2 2 2 21 21 21 3 3 3 31 31 31 3 3 3 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 4 4 4 4 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 20 20 20 20 6 6 6 6 29 29 29 29 10 10 10 10 17 17 17 17 17 17 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 30 30 30 30 30 30 31 31 31 31 31 31 2 5 2 5 3 7 3 7 8 9 19 8 9 19 6 29 6 29 1 5 1 5 21 22 21 22 1 7 1 7 30 31 30 31 14 15 14 15 1 9 19 1 9 19 14 16 14 16 1 8 19 1 8 19 12 18 12 18 10 18 10 18 23 24 25 23 24 25 26 27 28 26 27 28 32 33 34 32 33 34 35 36 37 35 36 37 -0.0555 179.9176 178.9882 -1.0387 0.026 -179.3477 -178.9359 1.6903 57.5493 -65.6305 176.2487 -123.6653 113.1548 -4.9659 -0.0448 179.8281 -179.9199 -0.047 0.0641 -179.9075 179.9518 -0.0198 -89.0104 90.9896 91.1325 -88.8675 0.0125 179.3203 -179.8732 -0.5654 -89.1991 90.8009 90.6555 -89.3445 179.8039 0.6093 -1.6141 179.1914 -115.9631 5.0505 128.1652 62.5823 -176.4041 -53.2894 179.9495 -0.5876 1.2201 -179.317 116.2381 -4.8548 -128.2112 -62.4586 176.4485 53.0921 -2.4902 177.299 176.7693 -3.4415 2.6984 -177.0906 -176.8077 3.4033 -179.4026 -59.4026 60.5974 0.5974 120.5974 -119.4026 115.3976 -124.6024 -4.6024 -64.6024 55.3976 175.3976 -179.4026 -59.4026 60.5974 0.5974 120.5974 -119.4026 115.3976 -124.6024 -4.6024 -64.6024 55.3976 175.3976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 388 A 368 A 643 388 1633.2322411338 37 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 30 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00176 0.00285 0.00403 0.00474 0.00630 0.00773 0.01022 0.01034 0.01142 0.01337 0.01352 0.01402 0.01549 0.01671 0.02004 0.02038 0.02093 0.02125 0.02186 0.02378 0.03359 0.04773 0.05339 0.05838 0.07051 0.07085 0.07105 0.07134 0.07450 0.07482 0.07527 0.07659 0.08816 0.08992 0.10398 0.14188 0.15603 0.15752 0.15943 0.15975 0.15980 0.15986 0.15995 0.16000 0.16002 0.16012 0.16067 0.16079 0.16110 0.16308 0.16558 0.16884 0.17035 0.17740 0.19089 0.20382 0.21805 0.21937 0.22035 0.22823 0.23087 0.23571 0.23860 0.23963 0.24091 0.24415 0.25000 0.25014 0.27819 0.32664 0.33230 0.33922 0.33985 0.34198 0.34205 0.34440 0.35519 0.35660 0.35872 0.36310 0.36744 0.37173 0.37201 0.37213 0.37220 0.37229 0.37233 0.37260 0.37350 0.37477 0.37975 0.39696 0.41272 0.43041 0.44713 0.44926 0.45561 0.49630 0.52912 0.54350 0.56430 0.57794 0.60994 0.96584 -5.80614944e-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 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 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 D84 D85 D86 2.52962 2.51990 3.06023 2.59907 2.62874 2.61891 2.62757 2.61827 1.91785 1.92577 2.53895 2.07374 3.02139 2.53965 2.07385 3.01761 2.80921 2.06995 2.81267 2.07025 2.30151 4.35904 2.73634 2.74347 2.08087 2.07580 2.09449 2.07997 2.09404 2.07630 2.73513 2.74294 2.08082 2.07588 2.09475 2.07983 2.09440 2.07636 1.83574 2.16929 2.27700 1.84216 2.32925 2.11148 1.84314 2.32683 2.11313 1.95028 2.14964 2.18251 1.95315 2.12054 2.20948 2.05915 2.12016 2.10360 2.05867 2.11953 2.10452 2.14798 2.14516 1.99003 2.14824 2.14567 1.98916 2.06273 2.11206 2.10839 1.89980 1.90818 1.84969 1.96196 1.91124 1.92936 2.05315 2.04762 2.01750 1.91048 1.91619 1.98125 1.88401 1.87731 1.89188 1.91543 1.96919 1.92051 1.88652 1.88173 1.88807 2.05437 2.04627 2.01879 1.91009 1.91614 1.98224 1.88360 1.87690 1.89209 1.91524 1.96888 1.92072 1.88703 1.88122 1.88835 -0.00742 -3.10924 -3.10215 0.07923 -0.00781 3.13943 3.08288 -0.05306 1.27112 -0.87811 -2.95789 -1.81101 2.32295 0.24316 -0.02266 3.10497 3.09188 -0.06367 0.01951 3.12043 -3.09917 0.00174 -0.85711 1.67393 2.25408 -1.49807 0.01979 -3.12780 -3.10995 0.02565 -0.83953 1.69387 2.28636 -1.46342 -3.13731 0.00998 -0.02087 3.12642 -2.02199 0.09468 2.24641 1.09382 -3.07270 -0.92097 -3.13561 -0.01102 0.03852 -3.12008 2.00842 -0.10345 -2.24500 -1.09979 3.07153 0.92997 -0.05405 3.08586 3.08231 -0.06097 0.04474 -3.09518 -3.08123 0.06204 -2.74101 -0.67588 1.44455 1.00076 3.06590 -1.09686 2.74469 -1.43366 0.67675 -0.99512 1.10971 -3.06307 -2.74373 -0.67936 1.44198 0.99663 3.06100 -1.10085 2.75100 -1.42703 0.68367 -0.98649 1.11866 -3.05382 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 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-0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00015 0.00005 0.00010 -0.00000 0.00015 0.00011 0.00011 0.00021 0.00017 0.00017 0.00018 -0.00017 0.00005 -0.00030 -0.00010 -0.00011 0.00001 -0.00000 0.00056 0.00041 0.00042 0.00026 -0.00021 -0.00010 0.00009 0.00020 -0.00007 0.00027 -0.00046 -0.00012 0.00002 0.00002 0.00003 0.00004 -0.00010 -0.00004 -0.00004 -0.00009 -0.00003 -0.00002 -0.00001 -0.00001 -0.00005 -0.00006 0.00009 0.00005 0.00006 0.00004 0.00001 0.00001 -0.00003 0.00008 -0.00003 0.00008 0.00003 -0.00007 0.00004 -0.00006 -0.00060 -0.00066 -0.00062 -0.00045 -0.00051 -0.00047 -0.00019 -0.00017 -0.00022 -0.00035 -0.00033 -0.00038 0.00045 0.00041 0.00044 0.00008 0.00004 0.00007 -0.00054 -0.00055 -0.00056 -0.00022 -0.00023 -0.00024 2.52964 2.51988 3.06020 2.59907 2.62874 2.61888 2.62759 2.61823 1.91785 1.92576 2.53895 2.07375 3.02138 2.53965 2.07385 3.01761 2.80921 2.06995 2.81268 2.07025 2.30151 4.35903 2.73630 2.74345 2.08086 2.07580 2.09449 2.07998 2.09405 2.07629 2.73510 2.74290 2.08082 2.07587 2.09476 2.07984 2.09440 2.07635 1.83577 2.16931 2.27696 1.84218 2.32919 2.11152 1.84314 2.32681 2.11316 1.95026 2.14963 2.18255 1.95314 2.12055 2.20948 2.05916 2.12015 2.10360 2.05867 2.11952 2.10452 2.14798 2.14516 1.99003 2.14824 2.14568 1.98915 2.06274 2.11206 2.10839 1.89979 1.90822 1.84964 1.96198 1.91122 1.92936 2.05310 2.04760 2.01747 1.91043 1.91617 1.98131 1.88399 1.87733 1.89189 1.91547 1.96916 1.92051 1.88652 1.88173 1.88804 2.05438 2.04641 2.01883 1.91008 1.91613 1.98228 1.88358 1.87689 1.89210 1.91527 1.96889 1.92071 1.88700 1.88122 1.88834 -0.00745 -3.10925 -3.10213 0.07926 -0.00766 3.13948 3.08298 -0.05306 1.27127 -0.87800 -2.95778 -1.81080 2.32311 0.24333 -0.02248 3.10480 3.09193 -0.06397 0.01941 3.12032 -3.09917 0.00174 -0.85654 1.67433 2.25450 -1.49780 0.01958 -3.12791 -3.10986 0.02585 -0.83959 1.69414 2.28590 -1.46354 -3.13729 0.01000 -0.02083 3.12646 -2.02210 0.09464 2.24637 1.09373 -3.07273 -0.92099 -3.13561 -0.01104 0.03847 -3.12014 2.00851 -0.10339 -2.24495 -1.09975 3.07154 0.92998 -0.05408 3.08594 3.08228 -0.06089 0.04477 -3.09525 -3.08119 0.06197 -2.74161 -0.67654 1.44393 1.00031 3.06539 -1.09733 2.74450 -1.43383 0.67652 -0.99548 1.10938 -3.06345 -2.74329 -0.67895 1.44242 0.99670 3.06104 -1.10078 2.75046 -1.42758 0.68311 -0.98671 1.11843 -3.05406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001559 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.734431e-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 1 1 1 2 2 2 3 3 4 6 8 8 8 9 9 9 10 10 12 12 14 17 20 20 21 21 21 22 22 22 29 29 30 30 30 31 31 31 4 6 17 3 4 20 6 29 5 7 10 11 17 12 13 17 14 15 14 16 18 19 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 1.3386 1.3335 1.6194 1.3754 1.3911 1.3859 1.3904 1.3855 1.0149 1.0191 1.3436 1.0974 1.5988 1.3439 1.0974 1.5969 1.4866 1.0954 1.4884 1.0955 1.2179 2.3067 1.448 1.4518 1.1011 1.0985 1.1084 1.1007 1.1081 1.0987 1.4474 1.4515 1.1011 1.0985 1.1085 1.1006 1.1083 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 3 3 4 2 2 6 1 1 2 1 1 3 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 1 1 1 8 8 9 2 2 21 20 20 20 23 23 24 20 20 20 26 26 27 3 3 30 29 29 29 32 32 33 29 29 29 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 17 17 4 20 20 6 29 29 2 5 5 3 7 7 11 17 17 13 17 17 14 15 15 14 16 16 12 18 18 8 9 19 9 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 105.1803 124.2913 130.4625 105.548 133.4561 120.9788 105.6041 133.3177 121.0736 111.743 123.1653 125.0486 111.9073 121.4978 126.594 117.9808 121.4761 120.5273 117.9532 121.4404 120.5799 123.0705 122.9085 114.0203 123.0853 122.938 113.9704 118.1857 121.0123 120.8019 108.8503 109.3308 105.9795 112.4123 109.5058 110.5439 117.6365 117.3201 115.594 109.4623 109.7895 113.5174 107.9458 107.5619 108.3969 109.7459 112.826 110.0371 108.0895 107.8155 108.1786 117.7067 117.2425 115.668 109.4401 109.7866 113.5741 107.9221 107.5383 108.4089 109.7352 112.8083 110.0491 108.1191 107.786 108.1946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 6 6 17 17 4 4 17 17 4 4 4 6 6 6 4 4 20 20 3 3 20 20 3 3 4 4 2 2 29 29 2 2 6 6 11 11 17 17 10 10 10 11 11 11 13 13 17 17 12 12 12 13 13 13 8 8 15 15 9 9 16 16 2 2 2 22 22 22 2 2 2 21 21 21 3 3 3 31 31 31 3 3 3 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 4 4 4 4 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 20 20 20 20 6 6 6 6 29 29 29 29 10 10 10 10 17 17 17 17 17 17 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 30 30 30 30 30 30 31 31 31 31 31 2 5 2 5 3 7 3 7 8 9 19 8 9 19 6 29 6 29 1 5 1 5 21 22 21 22 1 7 1 7 30 31 30 31 14 15 14 15 1 9 19 1 9 19 14 16 14 16 1 8 19 1 8 19 12 18 12 18 10 18 10 18 23 24 25 23 24 25 26 27 28 26 27 28 32 33 34 32 33 34 35 36 37 35 36 -0.4254 -178.1461 -177.74 4.5393 -0.4475 179.8761 176.6363 -3.0402 72.8296 -50.312 -169.4749 -103.7632 133.0951 13.9323 -1.2981 177.902 177.1519 -3.6481 1.118 178.7874 -177.5696 0.0997 -49.1086 95.909 129.1495 -85.8329 1.1336 -179.21 -178.1868 1.4696 -48.1014 97.0517 130.999 -83.8479 -179.7547 0.5716 -1.1956 179.1307 -115.8516 5.4247 128.7097 62.6711 -176.0525 -52.7676 -179.657 -0.6314 2.2072 -178.7673 115.074 -5.927 -128.6293 -63.0133 175.9857 53.2834 -3.0969 176.8068 176.6032 -3.4931 2.5632 -177.3406 -176.5417 3.5544 -157.0485 -38.7249 82.7665 57.3394 175.663 -62.8455 157.2592 -82.1426 38.7747 -57.0163 63.5819 -175.5009 -157.2044 -38.9247 82.6191 57.1025 175.3822 -63.074 157.6209 -81.7626 39.1717 -56.5218 64.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0283461475 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 0 353.87007 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AuxInfo=1/0/N:21,22,30,31,10,12,8,9,14,2,3,1,17,19,4,6,20,29,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,19.1/rA:37nC3C3C3NHNHC3C3C3HC3HC3HHB4O1INCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;s17;s2;s20;s20;s21;s21;s21;s22;s22;s22;s3;s29;s29;s30;s30;s30;s31;s31;s31;/rC:.1308,.122,.0358;2.2809,.8084,.148;2.2827,-.5359,-.1429;.9403,1.1697,.2334;.6003,2.1,.4546;.9445,-.911,-.1859;.5811,-1.8458,-.3663;-1.9488,.9218,-1.3381;-1.9891,.9879,1.3166;-2.5857,2.1047,-1.3263;-1.7308,.4641,-2.3113;-2.6157,2.1732,1.2252;-1.8031,.5802,2.3184;-2.932,2.8271,-.074;-2.9007,2.6202,-2.24;-2.9534,2.7376,2.1013;-1.4861,.2092,.0163;-3.4585,3.9248,-.1079;-2.2399,-1.9708,.0361;3.2854,1.7366,.3714;4.3294,1.3837,1.3108;3.705,2.5488,-.7564;4.7987,2.3008,1.6994;3.8963,.8388,2.1606;5.131,.7599,.8672;4.1741,3.4758,-.393;4.4314,2.0301,-1.4131;2.8332,2.8289,-1.3636;3.2911,-1.4547,-.3849;4.3267,-1.085,-1.326;3.7198,-2.2797,.7297;4.7999,-1.995,-1.7264;3.8849,-.5352,-2.1682;5.1272,-.4602,-.8815;4.1981,-3.196,.3515;4.4412,-1.7633,1.394;2.8514,-2.5788,1.3328; 0.3340363 0.1765995 0.1263891 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 386 386 386 386 386 MxSgAt= 37 MxSgA2= 37. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 387 387 387 387 387 MxSgAt= 37 MxSgA2= 37. 1 4.74221718e+00 -5.31488491e-01 -3.56316636e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6 6 6 7 1 7 1 6 6 6 1 6 1 6 1 1 5 8 53 7 6 6 1 1 1 1 1 1 7 6 6 1 1 1 1 1 1 0.000681769 0.001205558 -0.000092908 -0.026816117 0.077930326 -0.002762601 0.074453744 0.035527661 0.003594693 -0.004507501 -0.008807907 0.000193929 0.000166646 0.002233716 -0.000036439 -0.002875679 -0.009313931 -0.000280931 0.001280380 0.001848714 0.000094392 -0.000015293 -0.000403949 0.000271970 -0.000056586 -0.000445986 -0.000288187 -0.000058064 -0.000010790 0.000016538 0.000026116 0.000040415 -0.000007899 -0.000056272 0.000004404 -0.000005489 0.000030935 0.000034648 0.000015445 0.000619890 0.000081116 -0.000000046 -0.000084482 0.000072753 -0.000011041 -0.000092652 0.000074567 0.000010069 0.000094585 0.001024104 0.000023698 -0.000562541 -0.000073981 0.000005956 0.000027873 -0.000289335 -0.000004571 0.008298722 -0.023719476 -0.006336165 0.014401358 -0.041619174 -0.012819919 0.011077664 -0.037066278 0.020916995 -0.005498422 0.015540706 -0.005996521 -0.017552395 -0.004704471 0.016350131 0.016138688 0.006090941 0.017045559 -0.022199317 0.006814840 -0.006528805 0.012535040 0.019103583 -0.002667106 0.005429549 -0.009107825 -0.018382667 -0.022892828 -0.010210695 0.006082301 -0.039772090 -0.019489556 0.012508843 -0.033963884 -0.018261059 -0.021449285 0.014847272 0.007035127 0.006167527 0.009158816 -0.015639604 -0.016394488 -0.006981159 0.015935034 -0.016986676 0.020413738 -0.011017998 0.006571295 0.004674759 0.022394060 0.002898481 -0.010372260 -0.002810255 0.018283922 0.077930326 0.016269163 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 0 1 -1084.18089648041 -1084.18106021785 -0.000163737435 -1084.18106921677 -0.000008998925 -1084.18224338286 -0.001174166089 -1084.18225346353 -0.000010080664 -1084.18225373151 -0.000000267983 -1084.18225388389 -0.000000152379 -1084.18225389851 -0.000000014620 -1084.18225389913 -0.000000000624 -1084.18225389921 -0.000000000075 -1084.18225389926 -0.000000000051 -1084.18225390 11 8.914980865675e+02 -5.768733183218e+03 2.136510228267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572553224 LenY= 1572402239 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT22334S 2025-06-26T00:38:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C N H N H C C C H C H C H H B O I N C C H H H H H H N C C H H H H H H 0.203393 0.139496 0.133459 -0.089177 0.178774 -0.065616 0.165482 0.030680 0.044385 -0.091540 0.034147 -0.091520 0.033706 0.130483 0.020733 0.020439 -0.255528 -0.240607 -0.270054 -0.486803 0.137418 0.125136 0.040855 0.031295 0.031601 0.034644 0.034637 0.036152 -0.486565 0.137515 0.125987 0.040151 0.032583 0.030170 0.034981 0.033471 0.035636 -0.00000 -19.21392 -14.53995 -14.53775 -14.48860 -14.48767 -10.39926 -10.39842 -10.39618 -10.35677 -10.35657 -10.35627 -10.35583 -10.35570 -10.28364 -10.28151 -10.28112 -10.28057 -6.90979 -6.84713 -4.92783 -4.91969 -4.91874 -1.96211 -1.95986 -1.95899 -1.95205 -1.95204 -1.18359 -1.10029 -1.07546 -1.07109 -1.02041 -0.89637 -0.87898 -0.83994 -0.83852 -0.82522 -0.80674 -0.79364 -0.77185 -0.74559 -0.70863 -0.69528 -0.67222 -0.66142 -0.62032 -0.61717 -0.61487 -0.61376 -0.60925 -0.58633 -0.56683 -0.56485 -0.55916 -0.54384 -0.52013 -0.51535 -0.51189 -0.50953 -0.50536 -0.50315 -0.49056 -0.48923 -0.48878 -0.47547 -0.46213 -0.43996 -0.43493 -0.39637 -0.37625 -0.36727 -0.34069 -0.33876 -0.32134 -0.31783 -0.30477 -0.30390 -0.29702 0.01403 0.04679 0.06933 0.09244 0.10514 0.11770 0.12810 0.13023 0.14488 0.14727 0.15584 0.16169 0.17273 0.17720 0.17959 0.18885 0.19525 0.19714 0.20447 0.20621 0.21141 0.21358 0.21669 0.23002 0.23991 0.25487 0.26276 0.26420 0.27465 0.29492 0.29929 0.31085 0.31562 0.32726 0.34783 0.35615 0.36341 0.37396 0.39614 0.40553 0.41061 0.41932 0.44430 0.45288 0.46262 0.46607 0.47171 0.48569 0.49679 0.50097 0.50284 0.50968 0.51630 0.52267 0.52431 0.53099 0.53835 0.54967 0.55223 0.55907 0.56703 0.57238 0.58331 0.58647 0.60001 0.60666 0.61225 0.62074 0.64046 0.64452 0.65624 0.66252 0.67077 0.67913 0.68244 0.68966 0.69038 0.70192 0.70729 0.71133 0.71416 0.71643 0.72156 0.72647 0.73083 0.73298 0.74070 0.74181 0.75144 0.75354 0.75605 0.76139 0.76995 0.77070 0.77882 0.78512 0.78779 0.79370 0.79836 0.80019 0.80549 0.81167 0.81914 0.85501 0.85944 0.87345 0.88116 0.88849 0.90486 0.91380 0.93169 0.93807 0.94857 0.95977 0.97104 0.97661 0.98742 0.99579 1.00585 1.02197 1.02935 1.06116 1.07314 1.10144 1.11185 1.12356 1.13316 1.15910 1.16630 1.18816 1.19801 1.19997 1.22112 1.23483 1.24069 1.24755 1.26838 1.29904 1.31464 1.32455 1.33662 1.34485 1.36651 1.36882 1.38393 1.40149 1.41481 1.42219 1.44949 1.47859 1.47966 1.54422 1.55004 1.55428 1.56175 1.56742 1.57390 1.58100 1.58779 1.59159 1.61078 1.61737 1.62872 1.63131 1.66519 1.67745 1.69675 1.72511 1.74532 1.75746 1.76960 1.78116 1.80667 1.82457 1.83089 1.83532 1.84352 1.85403 1.85897 1.86281 1.86942 1.87406 1.87603 1.88632 1.88791 1.89230 1.89380 1.90199 1.90352 1.90957 1.92296 1.93477 1.93867 1.95588 1.97097 2.00028 2.00224 2.01529 2.03494 2.04428 2.04658 2.06000 2.06956 2.07115 2.08155 2.08990 2.11777 2.12529 2.13671 2.15024 2.16155 2.17970 2.19530 2.20027 2.21475 2.25140 2.25850 2.26647 2.27612 2.28163 2.28578 2.32843 2.34376 2.36924 2.38181 2.39795 2.41121 2.42022 2.43126 2.43624 2.46116 2.46693 2.48434 2.48924 2.49660 2.50883 2.52727 2.56018 2.56423 2.58691 2.60433 2.61228 2.62970 2.67102 2.68302 2.69451 2.71021 2.71947 2.72839 2.73696 2.76539 2.77148 2.80220 2.82328 2.83125 2.84923 2.87190 2.89980 2.90690 2.92362 2.93108 2.93645 2.94636 2.94967 2.96145 2.96504 2.98415 2.99844 3.04333 3.07235 3.09989 3.10521 3.15434 3.18738 3.20295 3.22950 3.23909 3.26250 3.26700 3.27304 3.45486 3.50783 3.55320 3.60907 3.64597 3.76435 18.87361 18.94068 19.22570 56.70266 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C N H N H C C C H C H C H H B O I N C C H H H H H H N C C H H H H H H 0.215980 0.082911 0.078386 -0.097816 0.175226 -0.071726 0.163849 0.053861 0.018706 -0.092419 0.032439 -0.092498 0.033482 0.131447 0.019264 0.020246 -0.256059 -0.242263 -0.273641 -0.373743 0.075036 0.079344 0.051957 0.058058 0.023535 0.054284 0.026842 0.054677 -0.372159 0.075243 0.079509 0.051896 0.057938 0.022427 0.053912 0.026000 0.055869 -0.00000 5.01499573e+00 -5.80952180e-01 6.60044602e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.7468 -1.4766 0.1678 12.8332 -133.4689 -147.6655 -130.2259 11.3650 -0.4737 0.4924 3.6512 -10.5454 6.8942 11.3650 -0.4737 0.4924 83.2395 -167.4793 1.0827 85.0118 -74.1548 2.1612 -22.2911 -23.0312 3.5565 -3.3959 -6309.0610 -3232.6087 -679.4894 392.6399 -11.4676 526.5985 4.1884 -2.2542 -0.0660 -1730.7263 -1141.0092 -593.1345 20.1226 -11.5137 43.8424 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Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 105 C1[X(C12H18BIN4O)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.87007 AuxInfo=1/0/N:21,22,30,31,10,12,8,9,14,2,3,1,17,19,4,6,20,29,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,19.1/rA:37nC3C3C3NHNHC3C3C3HC3HC3HHB4O1INCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;s17;s2;s20;s20;s21;s21;s21;s22;s22;s22;s3;s29;s29;s30;s30;s30;s31;s31;s31;/rC:.3871,1.4642,.2251;.5882,3.7096,.0684;1.8549,3.1754,.1124;-.2773,2.622,.1252;-1.2903,2.683,.1294;1.6774,1.8008,.2234;2.4113,1.0971,.292;-.8599,-.3394,-1.2046;-1.4819,.0091,1.3537;-2.1725,-.4867,-1.4507;-.1636,-.4404,-2.0467;-2.7714,-.1418,1.0064;-1.2499,.166,2.4148;-3.2139,-.368,-.3966;-2.5697,-.7103,-2.4467;-3.5902,-.1247,1.7341;-.3189,.0072,.2595;-4.3974,-.4514,-.6714;1.3383,-1.4878,.8422;.1019,5.0062,.0134;.633,5.9634,.9613;-.2304,5.5382,-1.2958;-.0866,6.7863,1.0938;.7775,5.4798,1.9369;1.5972,6.4098,.6459;-.9537,6.3612,-1.1901;.654,5.9252,-1.8398;-.6973,4.7575,-1.912;3.1231,3.7304,.0544;3.3899,4.6909,-.9949;3.8011,3.9716,1.3149;4.4738,4.7355,-1.1839;2.8976,4.373,-1.924;3.0505,5.718,-.7525;4.8879,4.0216,1.1487;3.4828,4.9159,1.8001;3.6059,3.1449,2.0119; 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 12 12 12 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 127 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 126.9004000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 5 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 5830.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e4_I.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 1 1 1 2 2 2 3 3 4 6 8 8 8 9 9 9 10 10 12 12 14 17 20 20 21 21 21 22 22 22 29 29 30 30 30 31 31 31 4 6 17 3 4 20 6 29 5 7 10 11 17 12 13 17 14 15 14 16 18 19 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 1.3386 1.3335 1.6194 1.3754 1.3911 1.3859 1.3904 1.3855 1.0149 1.0191 1.3436 1.0974 1.5988 1.3439 1.0974 1.5969 1.4866 1.0954 1.4884 1.0955 1.2179 2.3067 1.448 1.4518 1.1011 1.0985 1.1084 1.1007 1.1081 1.0987 1.4474 1.4515 1.1011 1.0985 1.1085 1.1006 1.1083 1.0988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 6 3 3 4 2 2 6 1 1 2 1 1 3 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 1 1 1 8 8 9 2 2 21 20 20 20 23 23 24 20 20 20 26 26 27 3 3 30 29 29 29 32 32 33 29 29 29 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 17 17 4 20 20 6 29 29 2 5 5 3 7 7 11 17 17 13 17 17 14 15 15 14 16 16 12 18 18 8 9 19 9 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 105.1803 124.2913 130.4625 105.548 133.4561 120.9788 105.6041 133.3177 121.0736 111.743 123.1653 125.0486 111.9073 121.4978 126.594 117.9808 121.4761 120.5273 117.9532 121.4404 120.5799 123.0705 122.9085 114.0203 123.0853 122.938 113.9704 118.1857 121.0123 120.8019 108.8503 109.3308 105.9795 112.4123 109.5058 110.5439 117.6365 117.3201 115.594 109.4623 109.7895 113.5174 107.9458 107.5619 108.3969 109.7459 112.826 110.0371 108.0895 107.8155 108.1786 117.7067 117.2425 115.668 109.4401 109.7866 113.5741 107.9221 107.5383 108.4089 109.7352 112.8083 110.0491 108.1191 107.786 108.1946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D84 D85 D86 6 6 17 17 4 4 17 17 4 4 4 6 6 6 4 4 20 20 3 3 20 20 3 3 4 4 2 2 29 29 2 2 6 6 11 11 17 17 10 10 10 11 11 11 13 13 17 17 12 12 12 13 13 13 8 8 15 15 9 9 16 16 2 2 2 22 22 22 2 2 2 21 21 21 3 3 3 31 31 31 3 3 3 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 4 4 4 4 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 20 20 20 20 6 6 6 6 29 29 29 29 10 10 10 10 17 17 17 17 17 17 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 30 30 30 30 30 30 31 31 31 31 31 31 2 5 2 5 3 7 3 7 8 9 19 8 9 19 6 29 6 29 1 5 1 5 21 22 21 22 1 7 1 7 30 31 30 31 14 15 14 15 1 9 19 1 9 19 14 16 14 16 1 8 19 1 8 19 12 18 12 18 10 18 10 18 23 24 25 23 24 25 26 27 28 26 27 28 32 33 34 32 33 34 35 36 37 35 36 37 -0.4254 -178.1461 -177.74 4.5393 -0.4475 179.8761 176.6363 -3.0402 72.8296 -50.312 -169.4749 -103.7632 133.0951 13.9323 -1.2981 177.902 177.1519 -3.6481 1.118 178.7874 -177.5696 0.0997 -49.1086 95.909 129.1495 -85.8329 1.1336 -179.21 -178.1868 1.4696 -48.1014 97.0517 130.999 -83.8479 -179.7547 0.5716 -1.1956 179.1307 -115.8516 5.4247 128.7097 62.6711 -176.0525 -52.7676 -179.657 -0.6314 2.2072 -178.7673 115.074 -5.927 -128.6293 -63.0133 175.9857 53.2834 -3.0969 176.8068 176.6032 -3.4931 2.5632 -177.3406 -176.5417 3.5544 -157.0485 -38.7249 82.7665 57.3394 175.663 -62.8455 157.2592 -82.1426 38.7747 -57.0163 63.5819 -175.5009 -157.2044 -38.9247 82.6191 57.1025 175.3822 -63.074 157.6209 -81.7626 39.1717 -56.5218 64.0948 -174.971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00126 0.00247 0.00263 0.00281 0.00314 0.00326 0.00641 0.00695 0.00715 0.00989 0.01029 0.01141 0.01197 0.01434 0.01474 0.01964 0.02035 0.02158 0.02277 0.02445 0.03339 0.04494 0.04761 0.04826 0.05253 0.06053 0.06058 0.06101 0.06112 0.06120 0.06131 0.06169 0.06209 0.06337 0.09452 0.09774 0.10090 0.10464 0.10512 0.10537 0.11060 0.11712 0.12726 0.12801 0.13315 0.13501 0.14383 0.14473 0.15460 0.15526 0.16008 0.16567 0.16770 0.17047 0.17153 0.17557 0.17606 0.18184 0.19021 0.19305 0.19685 0.20471 0.20509 0.21388 0.22147 0.23122 0.23279 0.24602 0.25882 0.28812 0.29355 0.31943 0.31957 0.32115 0.32214 0.32737 0.33871 0.34081 0.34106 0.34262 0.34281 0.34875 0.34903 0.34987 0.35021 0.35115 0.35220 0.35702 0.35828 0.37239 0.38591 0.38837 0.39171 0.39610 0.45005 0.45646 0.46702 0.47598 0.50682 0.51706 0.55299 0.59336 0.62272 0.87775 Angle between quadratic step and forces= 76.40 degrees. 1 2 3 0.00293191 0.00000556 0.00000000 0.00000346 0.00000024 0.00000024 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 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 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 D84 D85 D86 2.52962 2.51990 3.06023 2.59907 2.62874 2.61891 2.62757 2.61827 1.91785 1.92577 2.53895 2.07374 3.02139 2.53965 2.07385 3.01761 2.80921 2.06995 2.81267 2.07025 2.30151 4.35904 2.73634 2.74347 2.08087 2.07580 2.09449 2.07997 2.09404 2.07630 2.73513 2.74294 2.08082 2.07588 2.09475 2.07983 2.09440 2.07636 1.83574 2.16929 2.27700 1.84216 2.32925 2.11148 1.84314 2.32683 2.11313 1.95028 2.14964 2.18251 1.95315 2.12054 2.20948 2.05915 2.12016 2.10360 2.05867 2.11953 2.10452 2.14798 2.14516 1.99003 2.14824 2.14567 1.98916 2.06273 2.11206 2.10839 1.89980 1.90818 1.84969 1.96196 1.91124 1.92936 2.05315 2.04762 2.01750 1.91048 1.91619 1.98125 1.88401 1.87731 1.89188 1.91543 1.96919 1.92051 1.88652 1.88173 1.88807 2.05437 2.04627 2.01879 1.91009 1.91614 1.98224 1.88360 1.87690 1.89209 1.91524 1.96888 1.92072 1.88703 1.88122 1.88835 -0.00742 -3.10924 -3.10215 0.07923 -0.00781 3.13943 3.08288 -0.05306 1.27112 -0.87811 -2.95789 -1.81101 2.32295 0.24316 -0.02266 3.10497 3.09188 -0.06367 0.01951 3.12043 -3.09917 0.00174 -0.85711 1.67393 2.25408 -1.49807 0.01979 -3.12780 -3.10995 0.02565 -0.83953 1.69387 2.28636 -1.46342 -3.13731 0.00998 -0.02087 3.12642 -2.02199 0.09468 2.24641 1.09382 -3.07270 -0.92097 -3.13561 -0.01102 0.03852 -3.12008 2.00842 -0.10345 -2.24500 -1.09979 3.07153 0.92997 -0.05405 3.08586 3.08231 -0.06097 0.04474 -3.09518 -3.08123 0.06204 -2.74101 -0.67588 1.44455 1.00076 3.06590 -1.09686 2.74469 -1.43366 0.67675 -0.99512 1.10971 -3.06307 -2.74373 -0.67936 1.44198 0.99663 3.06100 -1.10085 2.75100 -1.42703 0.68367 -0.98649 1.11866 -3.05382 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 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2.74278 2.08088 2.07587 2.09477 2.07988 2.09438 2.07634 1.83579 2.16932 2.27691 1.84229 2.32903 2.11156 1.84304 2.32680 2.11326 1.95020 2.14956 2.18266 1.95315 2.12060 2.20942 2.05916 2.12015 2.10360 2.05868 2.11951 2.10454 2.14797 2.14517 1.99003 2.14825 2.14569 1.98914 2.06275 2.11206 2.10838 1.89977 1.90835 1.84962 1.96201 1.91115 1.92932 2.05265 2.04708 2.01722 1.91027 1.91618 1.98132 1.88401 1.87742 1.89192 1.91544 1.96906 1.92053 1.88665 1.88174 1.88803 2.05481 2.04714 2.01915 1.91023 1.91615 1.98223 1.88354 1.87683 1.89207 1.91538 1.96899 1.92066 1.88688 1.88122 1.88831 -0.00738 -3.10886 -3.10199 0.07972 -0.00776 3.13930 3.08281 -0.05332 1.27139 -0.87799 -2.95778 -1.81059 2.32322 0.24342 -0.02252 3.10423 3.09193 -0.06451 0.01940 3.11996 -3.09921 0.00136 -0.85234 1.67644 2.25875 -1.49565 0.01966 -3.12773 -3.10932 0.02648 -0.84280 1.69352 2.28210 -1.46477 -3.13730 0.01001 -0.02081 3.12650 -2.02235 0.09455 2.24620 1.09351 -3.07278 -0.92113 -3.13560 -0.01104 0.03842 -3.12020 2.00869 -0.10330 -2.24474 -1.09963 3.07157 0.93012 -0.05404 3.08599 3.08229 -0.06086 0.04475 -3.09529 -3.08120 0.06195 -2.74478 -0.67977 1.44074 0.99930 3.06431 -1.09836 2.74631 -1.43195 0.67833 -0.99579 1.10914 -3.06376 -2.74064 -0.67625 1.44506 0.99667 3.06107 -1.10081 2.74742 -1.43064 0.68004 -0.98719 1.11793 -3.05457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.011503 0.002932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.388347e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 388 A 368 A 368 643 388 78 78 1656.5743045661 37 37 37 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 -0.0316900817 0.000000 2.259774 0.000000 2.257228 1.375369 0.000000 1.338618 1.391067 2.202810 0.000000 2.075640 2.141618 3.183533 1.014882 0.000000 1.333474 2.203137 1.390450 2.122472 3.097500 0.000000 2.058309 3.193548 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4.343227 0.000000 1.619405 3.816645 3.845011 2.618589 2.849620 2.683906 2.939853 1.598849 1.596850 2.569968 2.354356 2.568048 2.353161 2.992005 3.592354 3.590702 0.000000 5.231160 6.535888 7.270429 5.201559 4.485536 6.540374 7.048732 3.579185 3.579606 2.357713 4.451564 2.356936 4.451191 1.217908 2.561068 2.558317 4.208487 0.000000 3.162288 5.307923 4.748128 4.473806 4.981281 3.363435 2.852283 3.215605 3.233582 4.311077 3.420279 4.327608 3.450678 4.848783 5.166653 5.190707 2.306704 6.021919 0.000000 3.559681 1.385866 2.536584 2.416668 2.710874 3.577794 4.548814 5.566273 5.410655 6.122736 5.829187 5.978591 5.569633 6.328019 6.772606 6.551187 5.022638 7.106206 6.662344 0.000000 4.565641 2.424675 3.160168 3.562637 3.892554 4.354644 5.224143 6.829691 6.330888 7.435850 7.119761 6.990370 6.266376 7.531806 8.149252 7.449647 6.072446 8.313861 7.485470 1.448007 0.000000 4.392233 2.423865 3.451742 3.244285 3.362571 4.462746 5.405899 5.911909 6.257551 6.332039 6.025937 6.634712 6.608197 6.677760 6.770592 7.248224 5.746179 7.323187 7.509772 1.451779 2.453699 0.000000 5.413308 3.312605 4.215601 4.279719 4.383633 5.359588 6.264988 7.527035 6.924233 7.982615 7.879979 7.430671 6.850310 7.948898 8.654533 7.774800 6.834200 8.607212 8.399703 2.090877 1.101148 2.699752 0.000000 4.382629 2.580859 3.130448 3.544235 3.919769 4.157068 4.958139 6.812668 5.947514 7.468394 7.197432 6.712851 5.707408 7.454659 8.290797 7.108285 5.827907 8.292278 7.075323 2.092938 1.098466 3.386689 1.778914 0.000000 5.108821 2.939850 3.288222 4.258156 4.742716 4.629046 5.386385 7.417074 7.137956 8.134346 7.568058 7.882762 7.086574 8.376815 8.810422 8.413834 6.694293 9.205798 7.904282 2.146156 1.108357 2.805358 1.782555 1.789849 0.000000 5.270704 3.315446 4.442255 4.021004 3.922166 5.451379 6.421093 6.701210 6.862829 6.960325 6.900647 7.100530 7.173757 7.142784 7.361815 7.587394 6.548035 7.651106 8.425524 2.097349 2.702601 1.100675 2.479677 3.681288 3.143267 0.000000 4.922893 2.924762 3.579722 3.954619 4.262629 4.723817 5.562666 6.476139 7.054101 7.018009 6.421208 7.526143 7.409061 7.526443 7.402087 8.208955 6.354189 8.218459 7.912858 2.140972 2.801371 1.108118 3.145762 3.804834 2.702375 1.787970 0.000000 4.072888 2.583131 3.621432 2.981030 2.970297 4.352118 5.283901 5.148288 5.816139 5.467176 5.226917 6.068139 6.333098 5.907624 5.804189 6.745268 5.236743 6.508647 7.122674 2.099507 3.388152 1.098728 3.677507 4.184582 3.812819 1.777271 1.787405 0.000000 3.556673 2.534952 1.385527 3.577104 4.536572 2.416966 2.738116 5.831970 6.061485 6.934812 5.710680 7.116504 6.115458 7.560182 7.640888 7.921524 5.074524 8.635483 5.570918 3.279723 3.465497 4.041947 4.552075 3.479400 3.139694 5.008964 3.808041 4.417769 0.000000 4.573464 3.153243 2.424734 4.356944 5.215391 3.573460 3.940757 6.588535 7.153300 7.612839 6.329607 8.082208 7.323146 8.340271 8.173024 8.908375 6.104552 9.337579 6.764638 3.453538 3.612028 3.730331 4.565047 4.005336 2.976701 4.657743 3.118049 4.189340 1.447369 0.000000 4.373788 3.456147 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9.671569 7.576126 3.128501 2.973556 3.330478 3.793667 3.529391 2.132248 4.079058 2.639715 4.038913 2.146381 1.108496 2.808460 1.782375 1.790129 0.000000 5.258398 4.444290 3.315022 5.448459 6.403229 4.011963 3.926912 7.589070 7.531070 8.771051 7.459099 8.718917 7.358098 9.343203 9.535996 9.455846 6.634534 10.466063 6.561078 5.016343 4.680845 5.871376 5.691432 4.432074 4.096960 6.713233 5.520872 6.411216 2.096915 2.699434 1.100600 2.474312 3.677857 3.141367 0.000000 4.896710 3.582247 2.920214 4.712236 5.528045 3.930558 4.243292 7.450150 6.994528 8.469805 7.535487 8.082360 6.733270 8.808484 9.291002 8.685529 6.396942 9.849555 6.820799 3.824996 3.150018 4.874439 4.091232 2.766856 2.668271 5.541898 4.719041 5.592672 2.140662 2.805614 1.108311 3.149460 3.808742 2.710417 1.788401 0.000000 4.046970 3.633475 2.583578 4.348788 5.265886 2.953742 2.928936 6.513779 6.012651 7.652966 6.598156 7.244515 5.710928 8.040519 8.537011 7.908908 5.321638 9.175322 5.288898 4.442461 4.229157 5.602302 5.266592 3.668372 4.069408 6.433216 5.592695 6.042704 2.099437 3.387842 1.098760 3.673753 4.183472 3.817184 1.776903 1.787767 0.000000 C12H18BIN4O 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 0 353.87007 AuxInfo=1/0/N:21,22,30,31,10,12,8,9,14,2,3,1,17,19,4,6,20,29,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,19.1/rA:37nC3C3C3NHNHC3C3C3HC3HC3HHB4O1INCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;s17;s2;s20;s20;s21;s21;s21;s22;s22;s22;s3;s29;s29;s30;s30;s30;s31;s31;s31;/rC:.1308,.122,.0358;2.2809,.8084,.148;2.2827,-.5359,-.1429;.9403,1.1697,.2334;.6003,2.1,.4546;.9445,-.911,-.1859;.5811,-1.8458,-.3663;-1.9488,.9218,-1.3381;-1.9891,.9879,1.3166;-2.5857,2.1047,-1.3263;-1.7308,.4641,-2.3113;-2.6157,2.1732,1.2252;-1.8031,.5802,2.3184;-2.932,2.8271,-.074;-2.9007,2.6202,-2.24;-2.9534,2.7376,2.1013;-1.4861,.2092,.0163;-3.4585,3.9248,-.1079;-2.2399,-1.9708,.0361;3.2854,1.7366,.3714;4.3294,1.3837,1.3108;3.705,2.5488,-.7564;4.7987,2.3008,1.6994;3.8963,.8388,2.1606;5.131,.7599,.8672;4.1741,3.4758,-.393;4.4314,2.0301,-1.4131;2.8332,2.8289,-1.3636;3.2911,-1.4547,-.3849;4.3267,-1.085,-1.326;3.7198,-2.2797,.7297;4.7999,-1.995,-1.7264;3.8849,-.5352,-2.1682;5.1272,-.4602,-.8815;4.1981,-3.196,.3515;4.4412,-1.7633,1.394;2.8514,-2.5788,1.3328; 0.3340363 0.1765995 0.1263891 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 387 387 387 387 387 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1084.18225389929 -1084.18225390 1 8.914980844024e+02 -5.768733199199e+03 2.136510246412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572553224 LenY= 1572402239 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 11160 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 1.30D+02 5.47D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.46D+01 6.13D-01. 111 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 5.66D-01 1.62D-01. 111 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.10D-02 1.59D-02. 111 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 1.00D-04 1.80D-03. 111 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 7.51D-07 1.39D-04. 96 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 4.55D-09 6.10D-06. 32 vectors produced by pass 7 Test12= 2.26D-14 1.00D-09 XBig12= 2.24D-11 4.23D-07. 3 vectors produced by pass 8 Test12= 2.26D-14 1.00D-09 XBig12= 9.96D-14 3.38D-08. 2 vectors produced by pass 9 Test12= 2.26D-14 1.00D-09 XBig12= 4.95D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 799 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.867 -23.122 235.887 -0.175 0.107 146.204 209.337 -24.173 274.149 -0.285 2.334 171.168 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT6146.100S 2025-06-26T00:47:27.000 -19.21392 -14.53995 -14.53775 -14.48860 -14.48767 -10.39926 -10.39842 -10.39618 -10.35677 -10.35657 -10.35627 -10.35583 -10.35570 -10.28364 -10.28151 -10.28112 -10.28057 -6.90979 -6.84713 -4.92783 -4.91969 -4.91874 -1.96211 -1.95986 -1.95899 -1.95205 -1.95204 -1.18359 -1.10029 -1.07546 -1.07109 -1.02041 -0.89637 -0.87898 -0.83994 -0.83852 -0.82522 -0.80674 -0.79364 -0.77185 -0.74559 -0.70863 -0.69528 -0.67222 -0.66142 -0.62032 -0.61717 -0.61487 -0.61376 -0.60925 -0.58633 -0.56683 -0.56485 -0.55916 -0.54384 -0.52013 -0.51535 -0.51189 -0.50953 -0.50536 -0.50315 -0.49056 -0.48923 -0.48878 -0.47547 -0.46213 -0.43996 -0.43493 -0.39637 -0.37625 -0.36727 -0.34069 -0.33876 -0.32134 -0.31783 -0.30477 -0.30390 -0.29702 0.01403 0.04679 0.06933 0.09244 0.10514 0.11770 0.12810 0.13023 0.14488 0.14727 0.15584 0.16169 0.17273 0.17720 0.17959 0.18885 0.19525 0.19714 0.20447 0.20621 0.21141 0.21358 0.21669 0.23002 0.23991 0.25487 0.26276 0.26420 0.27465 0.29492 0.29929 0.31085 0.31562 0.32726 0.34783 0.35615 0.36341 0.37396 0.39614 0.40553 0.41061 0.41932 0.44430 0.45288 0.46262 0.46607 0.47171 0.48569 0.49679 0.50097 0.50284 0.50968 0.51630 0.52267 0.52431 0.53099 0.53835 0.54967 0.55223 0.55907 0.56703 0.57238 0.58331 0.58647 0.60001 0.60666 0.61225 0.62074 0.64046 0.64452 0.65624 0.66252 0.67077 0.67913 0.68244 0.68966 0.69038 0.70192 0.70729 0.71133 0.71416 0.71643 0.72156 0.72647 0.73083 0.73298 0.74070 0.74181 0.75144 0.75354 0.75605 0.76139 0.76995 0.77070 0.77882 0.78512 0.78779 0.79370 0.79836 0.80019 0.80549 0.81167 0.81914 0.85501 0.85944 0.87345 0.88116 0.88849 0.90486 0.91380 0.93169 0.93807 0.94857 0.95977 0.97104 0.97661 0.98742 0.99579 1.00585 1.02197 1.02935 1.06116 1.07314 1.10144 1.11185 1.12356 1.13316 1.15910 1.16630 1.18816 1.19801 1.19997 1.22112 1.23483 1.24069 1.24755 1.26838 1.29904 1.31464 1.32455 1.33662 1.34485 1.36651 1.36882 1.38393 1.40149 1.41481 1.42219 1.44949 1.47859 1.47966 1.54422 1.55004 1.55428 1.56175 1.56742 1.57390 1.58100 1.58779 1.59159 1.61078 1.61737 1.62872 1.63131 1.66519 1.67745 1.69675 1.72511 1.74532 1.75746 1.76960 1.78116 1.80667 1.82457 1.83089 1.83532 1.84352 1.85403 1.85897 1.86281 1.86942 1.87406 1.87603 1.88632 1.88791 1.89230 1.89380 1.90199 1.90352 1.90957 1.92296 1.93477 1.93867 1.95588 1.97097 2.00028 2.00224 2.01529 2.03494 2.04428 2.04658 2.06000 2.06956 2.07115 2.08155 2.08990 2.11777 2.12529 2.13671 2.15024 2.16155 2.17970 2.19530 2.20027 2.21475 2.25140 2.25850 2.26647 2.27612 2.28164 2.28578 2.32843 2.34376 2.36924 2.38181 2.39795 2.41121 2.42022 2.43126 2.43624 2.46116 2.46693 2.48434 2.48924 2.49660 2.50883 2.52727 2.56018 2.56423 2.58691 2.60433 2.61228 2.62970 2.67102 2.68302 2.69451 2.71021 2.71947 2.72839 2.73696 2.76539 2.77148 2.80220 2.82328 2.83125 2.84923 2.87190 2.89980 2.90690 2.92362 2.93108 2.93645 2.94636 2.94967 2.96145 2.96504 2.98415 2.99844 3.04333 3.07235 3.09989 3.10521 3.15434 3.18738 3.20295 3.22950 3.23909 3.26250 3.26700 3.27304 3.45486 3.50783 3.55320 3.60907 3.64597 3.76435 18.87361 18.94068 19.22570 56.70266 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C N H N H C C C H C H C H H B O I N C C H H H H H H N C C H H H H H H 0.215980 0.082911 0.078386 -0.097817 0.175226 -0.071726 0.163849 0.053861 0.018706 -0.092419 0.032439 -0.092498 0.033482 0.131447 0.019264 0.020246 -0.256059 -0.242263 -0.273641 -0.373743 0.075036 0.079344 0.051957 0.058058 0.023535 0.054284 0.026842 0.054677 -0.372159 0.075243 0.079509 0.051896 0.057938 0.022427 0.053912 0.026000 0.055869 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 8 9 10 12 14 17 18 19 20 21 22 29 30 31 C C C N N C C C C C B O I N C C N C C 0.215980 0.082911 0.078386 0.077410 0.092122 0.086300 0.052188 -0.073155 -0.072252 0.131447 -0.256059 -0.242263 -0.273641 -0.373743 0.208586 0.215147 -0.372159 0.207504 0.215291 0.00000 5.01499514e+00 -5.80952712e-01 6.60041270e-02 2.16867049e+02 -2.31221320e+01 2.35887062e+02 -1.74565601e-01 1.06720111e-01 1.46204495e+02 -9.6912 -0.1522 0.0003 0.0005 0.0007 5.2246 11.6410 25.8145 28.2889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3302 25.1779 28.2198 62.1818 68.3767 86.2707 121.7819 124.2392 139.2167 144.3687 152.3086 162.5226 181.9294 194.5674 195.8041 206.8319 214.2423 246.6671 289.9158 319.0631 338.4922 346.7058 359.0431 396.9327 409.0844 449.8438 499.9449 546.8892 558.4831 562.7209 576.3633 650.4080 686.9824 710.1141 739.7245 750.5767 774.2374 778.0449 784.0704 792.7022 868.3760 895.1903 916.7067 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Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C12H18BIN4O)] RwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.87007 AuxInfo=1/0/N:21,22,30,31,10,12,8,9,14,2,3,1,17,19,4,6,20,29,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,19.1/rA:37nC3C3C3NHNHC3C3C3HC3HC3HHB4O1INCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;s17;s2;s20;s20;s21;s21;s21;s22;s22;s22;s3;s29;s29;s30;s30;s30;s31;s31;s31;/rC:.3871,1.4642,.2251;.5882,3.7096,.0684;1.8549,3.1754,.1124;-.2773,2.622,.1252;-1.2903,2.683,.1294;1.6774,1.8008,.2234;2.4113,1.0971,.292;-.8599,-.3394,-1.2046;-1.4819,.0091,1.3537;-2.1725,-.4867,-1.4507;-.1636,-.4404,-2.0467;-2.7714,-.1418,1.0064;-1.2499,.166,2.4148;-3.2139,-.368,-.3966;-2.5697,-.7103,-2.4467;-3.5902,-.1247,1.7341;-.3189,.0072,.2595;-4.3974,-.4514,-.6714;1.3383,-1.4878,.8422;.1019,5.0062,.0134;.633,5.9634,.9613;-.2304,5.5382,-1.2958;-.0866,6.7863,1.0938;.7775,5.4798,1.9369;1.5972,6.4098,.6459;-.9537,6.3612,-1.1901;.654,5.9252,-1.8398;-.6973,4.7575,-1.912;3.1231,3.7304,.0544;3.3899,4.6909,-.9949;3.8011,3.9716,1.3149;4.4738,4.7355,-1.1839;2.8976,4.373,-1.924;3.0505,5.718,-.7525;4.8879,4.0216,1.1487;3.4828,4.9159,1.8001;3.6059,3.1449,2.0119; chk=e4_I.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 12 12 12 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 127 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 126.9004000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 5 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 5830.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e4_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 977 A 860 A 860 1333 977 78 78 1656.5743045661 37 37 37 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 -0.0316900817 0.000000 2.259774 0.000000 2.257228 1.375369 0.000000 1.338618 1.391067 2.202810 0.000000 2.075640 2.141618 3.183533 1.014882 0.000000 1.333474 2.203137 1.390450 2.122472 3.097500 0.000000 2.058309 3.193548 2.159004 3.095445 4.030325 1.019076 0.000000 2.617614 4.484591 4.632296 3.298121 3.331602 3.613485 3.873510 0.000000 2.623817 4.430681 4.764462 3.128551 2.947062 3.803821 4.179454 2.655767 0.000000 3.628483 5.247647 5.663375 3.967287 3.649936 4.780876 5.153316 1.343555 2.930491 0.000000 3.015247 4.718152 4.670110 3.756097 3.969955 3.683109 3.803106 1.097378 3.674610 2.095918 0.000000 3.628498 5.196172 5.762403 3.825719 3.307910 4.917182 5.376374 2.929375 1.343926 2.552528 4.026319 0.000000 3.026568 4.630464 4.898649 3.495782 3.399953 4.005503 4.333285 3.675236 1.097436 4.027379 4.631714 2.095994 0.000000 4.087835 5.594510 6.205365 4.223260 3.644882 5.386315 5.853461 2.488925 2.491055 1.486569 3.468753 1.488403 3.470753 0.000000 4.539839 5.986150 6.420685 4.793182 4.448393 5.610107 5.964759 2.145722 4.018029 1.095373 2.454050 3.505481 5.113196 2.176097 0.000000 4.541000 5.910624 6.570306 4.594412 3.968312 5.808384 6.292054 4.016963 2.146484 3.504860 5.112266 1.095527 2.454551 2.177250 4.343227 0.000000 1.619405 3.816645 3.845011 2.618589 2.849620 2.683906 2.939853 1.598849 1.596850 2.569968 2.354356 2.568048 2.353161 2.992005 3.592354 3.590702 0.000000 5.231160 6.535888 7.270429 5.201559 4.485536 6.540374 7.048732 3.579185 3.579606 2.357713 4.451564 2.356936 4.451191 1.217908 2.561068 2.558317 4.208487 0.000000 3.162288 5.307923 4.748128 4.473806 4.981281 3.363435 2.852283 3.215605 3.233582 4.311077 3.420279 4.327608 3.450678 4.848783 5.166653 5.190707 2.306704 6.021919 0.000000 3.559681 1.385866 2.536584 2.416668 2.710874 3.577794 4.548814 5.566273 5.410655 6.122736 5.829187 5.978591 5.569633 6.328019 6.772606 6.551187 5.022638 7.106206 6.662344 0.000000 4.565641 2.424675 3.160168 3.562637 3.892554 4.354644 5.224143 6.829691 6.330888 7.435850 7.119761 6.990370 6.266376 7.531806 8.149252 7.449647 6.072446 8.313861 7.485470 1.448007 0.000000 4.392233 2.423865 3.451742 3.244285 3.362571 4.462746 5.405899 5.911909 6.257551 6.332039 6.025937 6.634712 6.608197 6.677760 6.770592 7.248224 5.746179 7.323187 7.509772 1.451779 2.453699 0.000000 5.413308 3.312605 4.215601 4.279719 4.383633 5.359588 6.264988 7.527035 6.924233 7.982615 7.879979 7.430671 6.850310 7.948898 8.654533 7.774800 6.834200 8.607212 8.399703 2.090877 1.101148 2.699752 0.000000 4.382629 2.580859 3.130448 3.544235 3.919769 4.157068 4.958139 6.812668 5.947514 7.468394 7.197432 6.712851 5.707408 7.454659 8.290797 7.108285 5.827907 8.292278 7.075323 2.092938 1.098466 3.386689 1.778914 0.000000 5.108821 2.939850 3.288222 4.258156 4.742716 4.629046 5.386385 7.417074 7.137956 8.134346 7.568058 7.882762 7.086574 8.376815 8.810422 8.413834 6.694293 9.205798 7.904282 2.146156 1.108357 2.805358 1.782555 1.789849 0.000000 5.270704 3.315446 4.442255 4.021004 3.922166 5.451379 6.421093 6.701210 6.862829 6.960325 6.900647 7.100530 7.173757 7.142784 7.361815 7.587394 6.548035 7.651106 8.425524 2.097349 2.702601 1.100675 2.479677 3.681288 3.143267 0.000000 4.922893 2.924762 3.579722 3.954619 4.262629 4.723817 5.562666 6.476139 7.054101 7.018009 6.421208 7.526143 7.409061 7.526443 7.402087 8.208955 6.354189 8.218459 7.912858 2.140972 2.801371 1.108118 3.145762 3.804834 2.702375 1.787970 0.000000 4.072888 2.583131 3.621432 2.981030 2.970297 4.352118 5.283901 5.148288 5.816139 5.467176 5.226917 6.068139 6.333098 5.907624 5.804189 6.745268 5.236743 6.508647 7.122674 2.099507 3.388152 1.098728 3.677507 4.184582 3.812819 1.777271 1.787405 0.000000 3.556673 2.534952 1.385527 3.577104 4.536572 2.416966 2.738116 5.831970 6.061485 6.934812 5.710680 7.116504 6.115458 7.560182 7.640888 7.921524 5.074524 8.635483 5.570918 3.279723 3.465497 4.041947 4.552075 3.479400 3.139694 5.008964 3.808041 4.417769 0.000000 4.573464 3.153243 2.424734 4.356944 5.215391 3.573460 3.940757 6.588535 7.153300 7.612839 6.329607 8.082208 7.323146 8.340271 8.173024 8.908375 6.104552 9.337579 6.764638 3.453538 3.612028 3.730331 4.565047 4.005336 2.976701 4.657743 3.118049 4.189340 1.447369 0.000000 4.373788 3.456147 2.422337 4.457569 5.384073 3.227077 3.352726 6.830624 6.604004 7.950397 6.817990 7.759693 6.419090 8.424414 8.755452 8.460874 5.814160 9.524926 6.007828 4.055600 3.758916 5.052058 4.804766 3.435665 3.354045 5.881572 4.865424 5.591593 1.451499 2.453919 0.000000 5.421026 4.209299 3.312589 5.362178 6.257992 4.291021 4.435171 7.362307 8.015530 8.456681 7.002854 9.004361 8.160371 9.260970 8.992388 9.857181 6.885492 10.289069 7.257148 4.540905 4.567426 4.773503 5.494607 4.894494 3.798177 5.665667 4.054100 5.222094 2.090023 1.101121 2.698190 0.000000 4.402519 3.121350 2.582395 4.164700 4.960971 3.566029 3.984903 6.069866 6.997655 7.038905 5.705695 7.817194 7.329797 7.884158 7.483650 8.700708 5.845829 8.835207 6.665783 3.459784 3.997835 3.396558 4.882257 4.541637 3.527591 4.395815 2.729400 3.615344 2.092377 1.098506 3.386485 1.778657 0.000000 5.113084 3.281815 2.939793 4.629171 5.369508 4.264040 4.780411 7.224069 7.587485 8.140308 7.066161 8.445437 7.703864 8.741151 8.705177 9.187972 6.707423 9.671569 7.576126 3.128501 2.973556 3.330478 3.793667 3.529391 2.132248 4.079058 2.639715 4.038913 2.146381 1.108496 2.808460 1.782375 1.790129 0.000000 5.258398 4.444290 3.315022 5.448459 6.403229 4.011963 3.926912 7.589070 7.531070 8.771051 7.459099 8.718917 7.358098 9.343203 9.535996 9.455846 6.634534 10.466063 6.561078 5.016343 4.680845 5.871376 5.691432 4.432074 4.096960 6.713233 5.520872 6.411216 2.096915 2.699434 1.100600 2.474312 3.677857 3.141367 0.000000 4.896710 3.582247 2.920214 4.712236 5.528045 3.930558 4.243292 7.450150 6.994528 8.469805 7.535487 8.082360 6.733270 8.808484 9.291002 8.685529 6.396942 9.849555 6.820799 3.824996 3.150018 4.874439 4.091232 2.766856 2.668271 5.541898 4.719041 5.592672 2.140662 2.805614 1.108311 3.149460 3.808742 2.710417 1.788401 0.000000 4.046970 3.633475 2.583578 4.348788 5.265886 2.953742 2.928936 6.513779 6.012651 7.652966 6.598156 7.244515 5.710928 8.040519 8.537011 7.908908 5.321638 9.175322 5.288898 4.442461 4.229157 5.602302 5.266592 3.668372 4.069408 6.433216 5.592695 6.042704 2.099437 3.387842 1.098760 3.673753 4.183472 3.817184 1.776903 1.787767 0.000000 C12H18BIN4O 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 0 353.87007 AuxInfo=1/0/N:21,22,30,31,10,12,8,9,14,2,3,1,17,19,4,6,20,29,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,19.1/rA:37nC3C3C3NHNHC3C3C3HC3HC3HHB4O1INCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;s17;s2;s20;s20;s21;s21;s21;s22;s22;s22;s3;s29;s29;s30;s30;s30;s31;s31;s31;/rC:.1308,.122,.0358;2.2809,.8084,.148;2.2827,-.5359,-.1429;.9403,1.1697,.2334;.6003,2.1,.4546;.9445,-.911,-.1859;.5811,-1.8458,-.3663;-1.9488,.9218,-1.3381;-1.9891,.9879,1.3166;-2.5857,2.1047,-1.3263;-1.7308,.4641,-2.3113;-2.6157,2.1732,1.2252;-1.8031,.5802,2.3184;-2.932,2.8271,-.074;-2.9007,2.6202,-2.24;-2.9534,2.7376,2.1013;-1.4861,.2092,.0163;-3.4585,3.9248,-.1079;-2.2399,-1.9708,.0361;3.2854,1.7366,.3714;4.3294,1.3837,1.3108;3.705,2.5488,-.7564;4.7987,2.3008,1.6994;3.8963,.8388,2.1606;5.131,.7599,.8672;4.1741,3.4758,-.393;4.4314,2.0301,-1.4131;2.8332,2.8289,-1.3636;3.2911,-1.4547,-.3849;4.3267,-1.085,-1.326;3.7198,-2.2797,.7297;4.7999,-1.995,-1.7264;3.8849,-.5352,-2.1682;5.1272,-.4602,-.8815;4.1981,-3.196,.3515;4.4412,-1.7633,1.394;2.8514,-2.5788,1.3328; 0.3340363 0.1765995 0.1263891 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 965 965 965 965 965 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1084.63308049058 -1084.73234479380 -0.099264303217 -1085.03969980307 -0.307355009273 -1085.04052489509 -0.000825092019 -1085.04057352591 -0.000048630815 -1085.04058572635 -0.000012200441 -1085.04058674759 -0.000001021241 -1085.04058695122 -0.000000203630 -1085.04058696586 -0.000000014638 -1085.04058696800 -0.000000002139 -1085.04058696840 -0.000000000402 -1085.04058696848 -0.000000000080 -1085.04058697 12 8.965396663375e+02 -5.775259800807e+03 2.137136933016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570934010 LenY= 1569978504 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. PT7210.100S 2025-06-26T00:57:45.000 -19.20978 -14.52790 -14.52604 -14.48084 -14.48000 -10.38766 -10.38679 -10.38554 -10.34838 -10.34190 -10.34172 -10.34144 -10.34107 -10.27524 -10.27313 -10.27150 -10.27107 -6.91408 -6.84239 -4.93035 -4.92420 -4.92366 -1.96512 -1.96334 -1.96284 -1.95754 -1.95752 -1.18925 -1.11666 -1.08422 -1.07949 -1.02923 -0.90270 -0.88820 -0.84661 -0.84508 -0.83603 -0.81154 -0.79565 -0.77733 -0.75086 -0.71672 -0.69825 -0.67451 -0.66872 -0.62030 -0.61803 -0.61424 -0.61372 -0.60949 -0.58677 -0.56832 -0.56541 -0.55910 -0.54764 -0.52653 -0.51812 -0.51299 -0.51054 -0.50604 -0.50355 -0.49169 -0.49064 -0.48945 -0.47874 -0.46663 -0.43943 -0.43723 -0.39805 -0.37914 -0.36925 -0.34260 -0.34163 -0.32591 -0.31935 -0.31048 -0.30942 -0.30295 0.00819 0.04139 0.06463 0.06992 0.09402 0.09491 0.09959 0.11082 0.11380 0.11747 0.12915 0.13152 0.13832 0.13841 0.15008 0.15040 0.15993 0.16892 0.17177 0.17381 0.17627 0.18467 0.18865 0.19037 0.19741 0.20180 0.20309 0.21088 0.21713 0.22255 0.23086 0.23489 0.23861 0.24509 0.24800 0.25100 0.25811 0.26810 0.26991 0.27841 0.28369 0.28544 0.29513 0.30070 0.30630 0.30959 0.31175 0.31413 0.33105 0.33409 0.33922 0.34017 0.35256 0.35587 0.35914 0.36440 0.36650 0.37196 0.37483 0.37761 0.37885 0.38209 0.38814 0.40668 0.40985 0.41563 0.42431 0.42633 0.42835 0.43229 0.43305 0.43840 0.44645 0.45309 0.45941 0.46648 0.46792 0.47182 0.47396 0.47529 0.47889 0.48192 0.49311 0.49359 0.49549 0.49934 0.49966 0.50503 0.51017 0.51146 0.51539 0.51991 0.52074 0.52701 0.52980 0.53483 0.53978 0.54307 0.54597 0.55364 0.55963 0.56221 0.56628 0.56759 0.57136 0.57772 0.58356 0.58955 0.59186 0.59899 0.60375 0.60835 0.61906 0.62385 0.63489 0.64124 0.64663 0.65329 0.65650 0.66489 0.66854 0.68159 0.68867 0.69934 0.70656 0.71306 0.71803 0.72395 0.73389 0.73739 0.74311 0.75021 0.75567 0.76372 0.76561 0.77200 0.78278 0.79483 0.79955 0.80191 0.80560 0.81406 0.82672 0.83254 0.83870 0.84772 0.85291 0.86043 0.87416 0.88142 0.88284 0.88518 0.89692 0.89758 0.90490 0.91132 0.91549 0.92417 0.92679 0.93502 0.94887 0.95841 0.96456 0.96954 0.97031 0.97595 0.98338 0.98460 0.99940 1.00430 1.01183 1.01926 1.02032 1.02464 1.03188 1.04216 1.04410 1.04956 1.05471 1.05697 1.06183 1.07142 1.07565 1.08333 1.08817 1.09873 1.10049 1.10453 1.10572 1.11490 1.12255 1.13480 1.13776 1.14088 1.15008 1.15348 1.15991 1.16754 1.17601 1.18074 1.18801 1.19511 1.21010 1.21265 1.22153 1.22644 1.22968 1.23829 1.24232 1.25153 1.25841 1.26451 1.27205 1.27728 1.28225 1.29217 1.30046 1.30727 1.31011 1.31461 1.32323 1.32541 1.33392 1.33898 1.34614 1.34848 1.35814 1.36001 1.36891 1.38059 1.38582 1.38853 1.39706 1.40032 1.41123 1.41497 1.41627 1.42508 1.43008 1.43437 1.44009 1.44743 1.45613 1.45742 1.45937 1.46658 1.47594 1.48510 1.49560 1.50116 1.50499 1.51157 1.51578 1.52374 1.52662 1.53357 1.54335 1.54989 1.55373 1.56573 1.57162 1.57509 1.58086 1.58891 1.59144 1.59824 1.61144 1.61228 1.62368 1.63139 1.63225 1.64259 1.65284 1.66117 1.66490 1.67110 1.68177 1.68604 1.69470 1.70098 1.70708 1.72280 1.73750 1.74320 1.74698 1.75577 1.76426 1.76837 1.77772 1.78783 1.79569 1.80878 1.81102 1.81912 1.83472 1.83764 1.84667 1.85816 1.87383 1.87896 1.88200 1.88315 1.89717 1.90619 1.91223 1.92334 1.93406 1.94435 1.96519 1.96727 1.98161 1.98970 2.01540 2.02228 2.03573 2.03940 2.04732 2.06162 2.07154 2.08862 2.09563 2.10843 2.11546 2.13823 2.14881 2.15603 2.17842 2.18920 2.19569 2.20424 2.20655 2.22104 2.23502 2.24637 2.25869 2.26234 2.26955 2.27510 2.28732 2.31385 2.31869 2.32836 2.34024 2.35411 2.36943 2.37451 2.39842 2.40419 2.41217 2.42138 2.42805 2.45283 2.45783 2.47706 2.50865 2.52771 2.53422 2.55146 2.55867 2.57371 2.57986 2.59131 2.59825 2.60422 2.61668 2.62811 2.64716 2.65645 2.66195 2.67192 2.67812 2.68365 2.69549 2.69838 2.70717 2.71264 2.72041 2.72529 2.74136 2.75296 2.76599 2.77091 2.79261 2.80668 2.81886 2.82902 2.83143 2.84006 2.84124 2.85375 2.85680 2.86695 2.88270 2.88615 2.89070 2.89213 2.90137 2.90761 2.91788 2.93328 2.93911 2.94451 2.94984 2.95163 2.95810 2.96634 2.97067 2.98029 2.98415 2.98973 2.99076 2.99305 3.01461 3.02029 3.02391 3.03710 3.04733 3.05255 3.06036 3.06590 3.06742 3.07247 3.07336 3.08415 3.09107 3.09482 3.09703 3.11217 3.12499 3.12924 3.13470 3.13599 3.14231 3.14468 3.15378 3.15647 3.16742 3.17666 3.18080 3.18733 3.19125 3.19574 3.20762 3.21830 3.21994 3.23406 3.23616 3.24745 3.25200 3.25466 3.26438 3.26733 3.27222 3.27758 3.30076 3.30979 3.31153 3.31776 3.33404 3.33649 3.34598 3.34604 3.35823 3.36396 3.37008 3.38031 3.38920 3.39465 3.39617 3.40258 3.41009 3.41651 3.41876 3.42330 3.42744 3.43588 3.44033 3.44496 3.45374 3.45900 3.46587 3.47095 3.47346 3.47642 3.48136 3.49060 3.49711 3.50230 3.51740 3.52600 3.52743 3.53502 3.53703 3.54669 3.54918 3.55688 3.56372 3.57453 3.58664 3.58937 3.59333 3.59755 3.60513 3.60779 3.61935 3.62839 3.63047 3.63945 3.64422 3.64585 3.65046 3.65419 3.65848 3.67187 3.68038 3.68633 3.70016 3.70457 3.71986 3.72355 3.73014 3.73512 3.74274 3.74576 3.75813 3.77486 3.78277 3.79648 3.80876 3.81202 3.82475 3.82669 3.84001 3.84667 3.85712 3.86485 3.86810 3.87157 3.87960 3.88409 3.88814 3.89527 3.90154 3.91318 3.91782 3.92309 3.92575 3.94690 3.95496 3.96812 3.97423 3.98383 3.99036 3.99495 4.00252 4.01539 4.01939 4.02144 4.02804 4.03745 4.03885 4.05041 4.06326 4.07048 4.07746 4.08312 4.09950 4.10507 4.11759 4.12616 4.12740 4.13824 4.14632 4.15229 4.15771 4.17290 4.17838 4.18116 4.18975 4.19271 4.19980 4.21118 4.22805 4.23143 4.23748 4.24290 4.24853 4.25237 4.26172 4.27937 4.28471 4.30295 4.30581 4.31257 4.31520 4.31936 4.32673 4.32749 4.34477 4.35229 4.36683 4.36863 4.38182 4.38650 4.40152 4.41272 4.42255 4.42831 4.43290 4.44993 4.45570 4.48340 4.48551 4.50322 4.51323 4.55492 4.56077 4.56682 4.57885 4.58520 4.59395 4.61088 4.61941 4.62707 4.63050 4.63676 4.65050 4.66252 4.68630 4.69189 4.72948 4.73424 4.74127 4.75145 4.77018 4.77727 4.78612 4.78870 4.79086 4.80328 4.81406 4.84229 4.85214 4.86287 4.88051 4.88427 4.89557 4.95187 4.96274 4.96648 4.97748 5.00810 5.01746 5.02856 5.03610 5.04977 5.05260 5.05549 5.05951 5.06114 5.07117 5.08205 5.08420 5.09648 5.09972 5.10057 5.11488 5.11855 5.13823 5.14432 5.14869 5.17055 5.17681 5.19313 5.21192 5.21483 5.22674 5.24096 5.24442 5.24711 5.27483 5.28046 5.28699 5.28886 5.30066 5.32154 5.32671 5.33931 5.34186 5.36541 5.38090 5.38767 5.39301 5.40398 5.41817 5.42007 5.43500 5.43771 5.44560 5.46536 5.47492 5.47698 5.48295 5.49564 5.52689 5.53521 5.54418 5.56107 5.56402 5.56959 5.58844 5.59286 5.60930 5.61208 5.62504 5.64004 5.64211 5.65107 5.66529 5.67047 5.67303 5.67672 5.68362 5.69569 5.71803 5.72916 5.73003 5.74692 5.76752 5.77602 5.78862 5.81753 5.84328 5.86880 5.89248 5.90184 5.96891 5.98659 5.99086 6.01676 6.02974 6.07369 6.08041 6.11330 6.22524 6.26057 6.26514 6.47815 6.50416 6.50624 6.57882 6.71343 6.74932 6.91802 6.92195 6.93195 6.94246 7.22814 7.23934 15.39783 22.97642 22.98999 23.05836 23.29189 23.42076 23.42142 23.54173 23.64793 23.65590 23.71474 23.73172 23.76832 32.95452 32.97262 33.13565 33.30488 34.84914 34.87715 35.05901 43.06875 44.10083 119.80080 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C N H N H C C C H C H C H H B O I N C C H H H H H H N C C H H H H H H 0.094283 0.066288 0.080524 -0.035496 0.174238 -0.065539 0.178639 -0.139669 -0.184788 -0.208658 0.101248 -0.203203 0.106196 0.329095 0.107817 0.110133 0.022752 -0.361452 -0.238254 -0.214262 -0.185320 -0.148722 0.107688 0.106448 0.082700 0.103214 0.082544 0.099300 -0.212258 -0.187255 -0.149331 0.107724 0.106788 0.082329 0.102448 0.081983 0.099826 -0.00000 12.5594 -1.6211 0.1747 12.6648 -134.4920 -149.9573 -130.8075 12.0145 -0.5436 0.5815 3.9269 -11.5384 7.6115 12.0145 -0.5436 0.5815 81.1423 -172.2312 1.0458 89.6644 -77.4461 2.3970 -22.9113 -22.6705 3.7513 -2.9476 -6399.7082 -3305.4852 -691.4145 408.9573 -12.4939 547.1728 6.1822 -2.4062 0.0871 -1760.5418 -1152.2420 -604.1473 22.9941 -12.2072 42.4977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-06-26T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1085.040587 RMSD=6.666e-09 Dipole=2.4886797,4.3167028,-0.0061083 Quadrupole=-12.2562955,7.4087036,4.847592,-2.3787724,-4.0381352,-0.9702022 PG=C01 [X(C12H18B1I1N4O1)] 0 0.3871158792 1.4642317178 0.2250648397 0 0.5882462535 3.7095762857 0.0683777367 0 1.8548745467 3.1753940899 0.1124347445 0 -0.2772627949 2.622038925 0.1251570094 0 -1.2903028929 2.6830026835 0.1294443022 0 1.6774195355 1.8007822772 0.2233540024 0 2.411305827 1.0970719415 0.2920443328 0 -0.8599152711 -0.3393788175 -1.2045520098 0 -1.4818992551 0.0091282919 1.3537243648 0 -2.1724835508 -0.4866631479 -1.4507471402 0 -0.1636070074 -0.44038436 -2.0466872648 0 -2.7713770476 -0.1418081341 1.0064470394 0 -1.2498914346 0.166036789 2.4148168188 0 -3.2138616493 -0.3679665408 -0.3965508149 0 -2.5697368641 -0.7102958514 -2.4467489253 0 -3.5901691685 -0.1247051229 1.7340911558 0 -0.3188807969 0.0072299071 0.259505152 0 -4.3974021713 -0.4514090775 -0.6714496448 0 1.3383082231 -1.4877987788 0.8421675373 0 0.1019416644 5.0061545842 0.0134387074 0 0.6329592321 5.9634130046 0.9612786122 0 -0.2304278797 5.5382130108 -1.29580045 0 -0.0865976187 6.7863377868 1.0937935541 0 0.7774710259 5.4797838575 1.9369050947 0 1.597182814 6.4098046487 0.6459000794 0 -0.9536660492 6.3611599619 -1.1901092049 0 0.6540443002 5.9251904434 -1.8397522137 0 -0.6972638604 4.7574742451 -1.9120109598 0 3.1230748519 3.7303558408 0.0543876309 0 3.3899175772 4.6909060932 -0.9949048809 0 3.8011008375 3.97161191 1.3149137919 0 4.4737764584 4.7355471463 -1.1839138352 0 2.8975637983 4.3730494266 -1.9240286592 0 3.0505237476 5.7179569589 -0.7525383701 0 4.8879255557 4.0216480787 1.14869211 0 3.482793866 4.9158551119 1.800133425 0 3.6058734384 3.1449459629 2.011895032