Gaussian 16 GINC-BERON04 GRUFOR coments ES64L-G16RevC.01 26-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 29 29 56 57 280 (5D, 7F) def2SVP 81 81 C1[X(C8H14BN2O4)] C1[X(C8H14BN2O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 198.90759999999997 0 2 AuxInfo=1/0/N:14,15,7,8,9,10,12,11,13;28,1,2,6,29,5/E:(1,2)(4,5)(6,7)(8,9);/CRV:4.3,5.3,6.1,7.1;1.3,2.3,3.3/rA:29nC3C3HHNBCC3C3O1OO1OCCHHHHHHHHHHHHC3N/rB:;;;s2;s5;;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s6;s6;s7;s7;s1;s2;s1s2s4;s1s3s5;/rC:4.1452,.6335,-.3178;2.5072,-.8696,-.332;3.2821,1.6069,1.3819;4.1299,-.9619,-1.8571;2.271,-.0221,.6951;1.151,.0641,1.6742;-.7991,.095,-.2867;-1.118,-1.366,-.3547;-1.8874,1.1181,-.1221;-.2843,-2.1716,-.724;-2.2827,-1.7225,.1643;-2.9443,.9996,.4366;-1.4261,2.313,-.5635;-2.5253,-3.1126,.2589;-2.2758,3.4175,-.3302;-3.5189,-3.2174,.7087;-2.5069,-3.5861,-.7339;-1.7691,-3.6016,.8904;-1.7608,4.2961,-.7367;-3.2463,3.2858,-.8318;-2.4634,3.5541,.7455;.7225,-.9989,2.0994;1.1367,1.1,2.3078;-.2147,.3419,-1.2169;-.3218,.1385,.2702;5.0096,1.2643,-.4783;1.7726,-1.6434,-.5511;3.686,-.4842,-.9928;3.2732,.8855,.6769; /NFS_R1/Quicomp/gaussian/g16/g16 Output=NN_2COOMe_add1.log chk=NN_2COOMe_add1.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 12 12 1 1 14 11 12 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 14 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 1 1 2 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 2 -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 /NFS_R1/Quicomp/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 1 1 1 2 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 13 14 14 14 15 15 15 26 28 29 5 27 28 29 28 6 29 22 23 25 8 9 24 25 10 11 12 13 27 14 15 16 17 18 19 20 21 1.082 1.3842 1.3466 1.3525 1.0892 1.4053 1.0087 1.0827 1.4901 1.3522 1.2224 1.2144 2.0362 1.4969 1.5028 1.1259 0.7348 1.2167 1.324 1.2013 1.3547 2.1306 1.4143 1.4129 1.0957 1.1 1.1 1.0966 1.1004 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 28 5 5 27 2 2 6 5 5 5 22 22 23 8 8 8 9 9 24 7 7 10 7 7 12 8 8 9 11 11 11 16 16 17 13 13 13 19 19 20 2 1 1 2 1 1 3 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 11 13 14 14 14 14 14 14 15 15 15 15 15 15 27 28 28 28 29 29 29 28 29 29 27 28 28 6 29 29 22 23 25 23 25 25 9 24 25 24 25 25 10 11 11 12 13 13 27 14 15 16 17 18 17 18 18 19 20 21 20 21 21 10 2 4 4 3 5 5 131.5625 121.1847 107.2479 118.6941 109.3772 131.7595 131.7995 106.3145 121.8118 116.2157 113.6411 95.3186 123.7901 91.0329 108.6661 121.0084 106.6804 103.3332 108.4882 110.3087 106.0271 120.9325 115.6212 122.9163 128.3804 108.5509 122.5598 118.2097 116.221 115.5226 106.0869 111.093 110.9389 110.1514 110.1983 108.3735 106.4213 111.1988 111.1648 109.9454 110.0574 108.059 147.5152 105.6893 127.557 126.7505 130.1201 111.3667 118.4952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 6 6 25 25 7 7 4 4 -1 -2 173.1175 estimate D2E/DX2|estimate D2E/DX2 175.7981 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 26 26 29 29 26 26 28 28 27 27 28 28 5 28 5 5 27 27 2 2 2 29 29 29 2 2 6 6 5 5 5 22 22 22 23 23 23 9 9 24 24 25 25 8 8 24 24 25 25 7 11 7 10 7 12 8 8 8 8 9 9 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 11 11 11 13 13 13 28 28 28 28 29 29 29 29 5 5 5 5 27 27 28 28 28 28 6 6 6 6 6 6 29 29 29 29 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 13 13 27 14 14 14 15 15 15 2 4 2 4 3 5 3 5 6 29 6 29 10 10 1 4 1 4 22 23 25 22 23 25 1 3 1 3 8 9 24 8 9 24 8 9 24 10 11 10 11 10 11 12 13 12 13 12 13 27 27 14 14 15 15 2 16 17 18 19 20 21 -179.497 -0.1164 -0.3172 179.0633 -1.6769 179.9193 179.0404 0.6367 1.4713 -175.35 177.2929 0.4716 40.8041 -133.9088 -0.0988 -179.486 174.9859 -4.4013 39.7811 -167.0607 -54.0043 -143.8094 9.3488 122.4052 -0.6926 -179.3037 -177.9043 3.4845 93.6585 -134.4333 -16.128 -22.6555 109.2527 -132.442 -149.358 -17.4497 100.8556 166.6917 -21.4219 42.1964 -145.9173 -69.3479 102.5384 29.8936 -158.234 153.5418 -34.5859 -90.7265 81.1458 23.2917 -147.9888 -172.3853 -0.6772 -172.7777 -0.3337 -8.5585 179.7549 -60.5405 60.0787 179.6905 -60.5902 59.8547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 295 A 280 A 473 295 1000.9565330766 29 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 91 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00064 0.00110 0.00202 0.00261 0.00370 0.00585 0.00821 0.00974 0.01145 0.01264 0.01427 0.01559 0.02033 0.02081 0.02185 0.02302 0.02388 0.02660 0.02895 0.03907 0.04238 0.04753 0.05454 0.05703 0.06380 0.07312 0.07572 0.08678 0.09486 0.10267 0.10299 0.10662 0.10676 0.12442 0.13415 0.15346 0.15865 0.16008 0.16036 0.16062 0.16069 0.16145 0.16178 0.17330 0.20878 0.22174 0.23077 0.23665 0.23875 0.24740 0.25139 0.25930 0.27062 0.29487 0.31123 0.32312 0.33089 0.33627 0.33643 0.33661 0.33743 0.33985 0.34151 0.34165 0.35556 0.35679 0.35704 0.36119 0.41049 0.41377 0.43456 0.43866 0.46058 0.47006 0.50780 0.54597 0.57186 0.62581 0.93403 1.04709 -9.56614992e-10 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.05160 2.61270 2.61164 2.62936 2.05004 2.63262 1.91255 2.05352 2.67535 2.61806 2.27407 2.27939 6.37357 2.85678 2.85628 2.07474 2.07538 2.26960 2.52598 2.26898 2.52752 5.56182 2.68141 2.67942 2.06993 2.07759 2.07709 2.07019 2.07779 2.07786 2.29827 2.10605 1.87604 2.08576 1.90424 2.29272 2.27535 1.84835 2.15939 2.04432 2.05618 0.84534 2.18266 2.08505 1.69711 1.97835 1.88136 1.91154 1.91450 1.87770 1.89929 2.19022 1.93286 2.15994 2.18600 1.93929 2.15761 1.77834 2.03267 2.03180 1.85351 1.93146 1.92846 1.92629 1.92197 1.90202 1.85487 1.93258 1.93461 1.92388 1.92365 1.89441 1.75336 1.87475 2.20710 2.20123 2.19200 1.91411 2.03511 3.17623 1.99476 -3.11749 0.00916 -0.05851 3.06814 -0.53519 -3.10451 2.67812 0.10880 0.09081 -3.03596 -3.07978 0.07663 1.26665 -1.83843 -0.01182 -3.13853 3.09614 -0.03057 0.00935 -3.13948 -1.84975 3.13381 -0.01502 1.27471 -0.11414 -2.74075 3.04103 0.41441 2.33184 -2.29088 0.65564 0.36603 2.02649 -1.31018 -1.96793 -0.30747 2.63905 2.27700 -0.88313 0.15460 -3.00553 -1.90923 1.21382 2.32395 -0.84264 -1.85550 1.26109 0.20786 -2.95873 1.22711 -1.89363 3.14053 -0.01922 3.12921 -0.03690 -0.31868 -3.11833 -1.02748 1.08083 -3.13689 -1.04750 1.05606 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00008 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00012 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00012 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00005 0.00006 -0.00002 -0.00000 -0.00012 -0.00005 -0.00006 0.00001 0.00004 0.00006 -0.00003 -0.00001 -0.00006 0.00002 0.00001 0.00000 -0.00006 -0.00007 0.00009 0.00005 0.00009 0.00007 0.00002 0.00007 -0.00000 0.00007 0.00002 0.00009 0.00008 0.00008 0.00006 0.00009 0.00008 0.00007 0.00007 0.00007 0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00005 -0.00006 0.00007 0.00006 0.00008 0.00007 0.00005 0.00004 -0.00003 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00010 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00005 -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 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00012 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00014 0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00000 0.00002 0.00006 0.00008 -0.00002 -0.00000 -0.00018 -0.00006 -0.00010 0.00002 0.00006 0.00008 -0.00003 -0.00001 -0.00002 0.00009 0.00002 -0.00000 -0.00008 -0.00010 0.00009 0.00004 0.00008 0.00006 0.00002 0.00005 -0.00000 0.00011 0.00002 0.00013 0.00000 0.00004 -0.00003 0.00001 0.00005 -0.00002 -0.00001 0.00003 -0.00004 -0.00013 -0.00013 -0.00012 -0.00012 -0.00011 -0.00012 0.00015 0.00013 0.00015 0.00014 0.00011 0.00010 0.00005 0.00005 -0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00011 -0.00012 -0.00012 -0.00003 -0.00003 -0.00003 2.05160 2.61270 2.61165 2.62936 2.05003 2.63261 1.91255 2.05352 2.67535 2.61808 2.27407 2.27939 6.37357 2.85679 2.85627 2.07474 2.07538 2.26961 2.52598 2.26898 2.52751 5.56187 2.68141 2.67942 2.06993 2.07759 2.07709 2.07019 2.07779 2.07786 2.29826 2.10605 1.87605 2.08576 1.90424 2.29272 2.27535 1.84835 2.15939 2.04432 2.05617 0.84536 2.18267 2.08506 1.69711 1.97837 1.88137 1.91156 1.91448 1.87769 1.89928 2.19023 1.93286 2.15994 2.18600 1.93930 2.15761 1.77821 2.03267 2.03180 1.85351 1.93145 1.92847 1.92629 1.92197 1.90202 1.85487 1.93258 1.93461 1.92388 1.92366 1.89441 1.75350 1.87475 2.20709 2.20124 2.19196 1.91410 2.03510 3.17623 1.99478 -3.11743 0.00924 -0.05853 3.06814 -0.53536 -3.10456 2.67801 0.10881 0.09087 -3.03588 -3.07981 0.07662 1.26663 -1.83833 -0.01180 -3.13853 3.09606 -0.03067 0.00944 -3.13943 -1.84968 3.13387 -0.01500 1.27476 -0.11414 -2.74064 3.04104 0.41455 2.33184 -2.29084 0.65561 0.36604 2.02654 -1.31019 -1.96794 -0.30743 2.63901 2.27687 -0.88327 0.15448 -3.00565 -1.90934 1.21371 2.32410 -0.84251 -1.85535 1.26123 0.20797 -2.95863 1.22716 -1.89358 3.14052 -0.01923 3.12924 -0.03688 -0.31869 -3.11845 -1.02760 1.08071 -3.13692 -1.04753 1.05603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000486 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.269591e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 13 14 14 14 15 15 15 26 28 29 5 27 28 29 28 6 29 22 23 25 8 9 24 25 10 11 12 13 27 14 15 16 17 18 19 20 21 1.0857 1.3826 1.382 1.3914 1.0848 1.3931 1.0121 1.0867 1.4157 1.3854 1.2034 1.2062 3.3727 1.5117 1.5115 1.0979 1.0982 1.201 1.3367 1.2007 1.3375 2.9432 1.4189 1.4179 1.0954 1.0994 1.0991 1.0955 1.0995 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 28 5 5 27 2 2 6 5 5 5 22 22 23 8 8 8 9 9 24 7 7 10 7 7 12 8 8 9 11 11 11 16 16 17 13 13 13 19 19 20 2 1 1 2 1 1 3 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 11 13 14 14 14 14 14 14 15 15 15 15 15 15 27 28 28 28 29 29 29 28 29 29 27 28 28 6 29 29 22 23 25 23 25 25 9 24 25 24 25 25 10 11 11 12 13 13 27 14 15 16 17 18 17 18 18 19 20 21 20 21 21 10 2 4 4 3 5 5 131.681 120.6678 107.4892 119.5054 109.1051 131.3631 130.3679 105.9026 123.724 117.1309 117.8103 48.4343 125.0574 119.4648 97.2371 113.3514 107.7942 109.5233 109.6929 107.5844 108.8215 125.4906 110.7447 123.7557 125.2487 111.1132 123.6217 101.8911 116.4634 116.4134 106.1981 110.6643 110.4929 110.3686 110.1207 108.9779 106.2763 110.7286 110.8449 110.2302 110.2173 108.5419 100.4603 107.4151 126.4575 126.1213 125.5924 109.6704 116.6033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 6 25 7 4 -1 181.9848 -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 26 26 29 29 26 26 28 28 27 27 28 28 5 28 5 5 27 27 2 2 2 29 29 29 2 2 6 6 5 5 5 22 22 22 23 23 23 9 9 24 24 25 25 8 8 24 24 25 25 7 11 7 10 7 12 8 8 8 8 9 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 11 11 11 13 13 28 28 28 28 29 29 29 29 5 5 5 5 27 27 28 28 28 28 6 6 6 6 6 6 29 29 29 29 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 13 13 27 14 14 14 15 15 2 4 2 4 3 5 3 5 6 29 6 29 10 10 1 4 1 4 22 23 25 22 23 25 1 3 1 3 8 9 24 8 9 24 8 9 24 10 11 10 11 10 11 12 13 12 13 12 13 27 27 14 14 15 15 2 16 17 18 19 20 -178.619 0.5245 -3.3523 175.7913 -30.6639 -177.875 153.4448 6.2337 5.2033 -173.9478 -176.4585 4.3904 72.5736 -105.3341 -0.6771 -179.8243 177.3959 -1.7514 0.5357 -179.8788 -105.983 179.5541 -0.8604 73.0354 -6.5396 -157.0335 174.238 23.7441 133.6047 -131.2579 37.5653 20.9719 116.1093 -75.0675 -112.7541 -17.6166 151.2066 130.4623 -50.5999 8.858 -172.2041 -109.3908 69.547 133.1526 -48.2797 -106.3125 72.2552 11.9094 -169.5229 70.3083 -108.497 179.9393 -1.1009 179.2905 -2.1142 -18.259 -178.6674 -58.8705 61.927 -179.7304 -60.0174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0174635969 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 0 198.90759999999997 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2.22169 2.23562 2.24260 2.24589 2.28678 2.29591 2.32948 2.39313 2.39384 2.39605 2.40317 2.41091 2.41680 2.44730 2.46630 2.49055 2.50415 2.57985 2.62506 2.63783 2.67330 2.70557 2.71846 2.72701 2.73739 2.74488 2.74633 2.75204 2.76408 2.78768 2.79423 2.82746 2.84334 2.85642 2.87752 2.88587 2.88868 2.90953 2.93346 2.96235 2.99423 3.00435 3.02250 3.05983 3.07527 3.09124 3.09801 3.11695 3.15148 3.19757 3.25271 3.28247 3.31572 3.34183 3.49058 3.51582 3.53796 3.55558 3.67927 3.70006 3.73175 3.75714 3.78387 4.48972 2-A. 2.2975 2.1485 -1.5916 3.5253 -77.1915 -75.1864 -91.5878 10.1234 2.0227 0.1764 4.1304 6.1355 -10.2659 10.1234 2.0227 0.1764 49.2040 21.4276 -22.4982 -42.5213 20.0513 -16.9425 -8.4351 1.5165 5.9696 17.2798 -2985.0039 -1488.8190 -427.7279 189.6881 -8.8772 27.9518 -22.5110 -18.1955 10.8453 -651.9239 -567.1732 -342.2906 24.2560 6.9228 7.3108 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 0 198.90759999999997 AuxInfo=1/0/N:14,15,7,8,9,10,12,11,13;28,1,2,6,29,5/E:(1,2)(4,5)(6,7)(8,9);/CRV:4.3,5.3,6.1,7.1;1.3,2.3,3.3/rA:29nC3C3HHNBCC3C3O1OO1OCCHHHHHHHHHHHHC3N/rB:;;;s2;s5;;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s6;s6;s7;s7;s1;s2;s1s2s4;s1s3s5;/rC:3.4085,.9377,.3227;2.6806,-1.0334,-.4454;2.7669,.4541,2.3018;3.833,.3292,-1.7575;2.2703,-.9362,.8806;1.5863,-1.8668,1.6993;-.2026,.858,-.5723;-.6932,-.5719,-.5816;-1.2967,1.865,-.3012;-.4645,-1.382,-1.4383;-1.4093,-.8339,.5162;-1.2226,2.7759,.4776;-2.3664,1.6329,-1.0698;-1.9323,-2.1479,.6314;-3.4699,2.506,-.8952;-2.5016,-2.1693,1.5669;-2.587,-2.381,-.2205;-1.1173,-2.8845,.6679;-4.2433,2.1667,-1.5929;-3.8432,2.4596,.138;-3.1862,3.5447,-1.1181;1.3045,-2.928,1.2067;1.3376,-1.5419,2.834;.2543,1.0623,-1.5495;.5606,.9791,.208;3.8308,1.9249,.4834;2.4027,-1.9052,-1.0281;3.39,.1154,-.7885;2.6519,.3264,1.3045; 0.000000 2.237240 0.000000 2.135984 3.125267 0.000000 2.208605 2.215059 4.198870 0.000000 2.262381 1.391396 2.049265 3.317068 0.000000 3.616782 2.547941 2.672723 4.671222 1.415735 0.000000 3.721225 3.450561 4.152332 4.239186 3.383093 3.973084 0.000000 4.463249 3.407926 4.619412 4.762508 3.324587 3.475000 1.511741 0.000000 4.836070 4.923432 5.027792 5.549196 4.686833 5.122500 1.511477 2.526124 0.000000 4.845814 3.316410 5.272662 4.636654 3.613095 3.779563 2.415784 1.201021 3.539584 0.000000 5.136853 4.206167 4.720990 5.831376 3.699001 3.382350 2.345978 1.336692 2.822197 2.239036 0.000000 4.984934 5.531484 4.963296 6.044941 5.112927 5.562109 2.412672 3.551022 1.200692 4.640399 3.614786 0.000000 5.980936 5.742056 6.253625 6.372259 5.648274 5.961533 2.351576 2.810535 1.337508 3.583710 3.084888 2.238084 0.000000 6.175744 4.866192 5.625139 6.714280 4.380799 3.687727 3.670999 2.343197 4.168594 2.650414 1.418943 4.977040 4.168612 0.000000 7.159242 7.110410 7.302625 7.669083 6.924695 7.170616 3.673578 4.157117 2.342344 4.944089 4.170448 2.647217 1.417889 5.133570 0.000000 6.791957 5.674046 5.931176 7.577734 4.976181 4.101187 4.361917 3.230834 4.606196 3.714982 2.019989 5.222735 4.628955 1.095359 5.371913 0.000000 6.874206 5.441877 6.562262 7.136148 5.185814 4.622341 4.037350 2.643816 4.438453 2.643163 2.079213 5.379781 4.108711 1.099412 5.011696 1.801892 0.000000 5.933932 4.369206 5.376131 6.380947 3.913666 3.067375 4.047415 2.662623 4.850728 2.668296 2.076908 5.664602 4.998741 1.099148 6.085700 1.798961 1.789635 0.000000 7.983061 7.713429 8.200255 8.284321 7.627072 7.816118 4.368189 4.596241 3.231419 5.186172 4.634989 3.712518 2.020199 5.376269 1.095498 5.640796 5.030716 6.355941 0.000000 7.411919 7.422980 7.238557 8.188750 7.032559 7.115782 4.040209 4.430573 2.651607 5.353327 4.112604 2.661353 2.079170 5.012389 1.099521 5.026710 5.013724 6.022535 1.800581 0.000000 7.236117 7.471933 7.529029 7.747067 7.337946 7.745852 4.051845 4.842364 2.656832 5.637548 4.999966 2.644428 2.080619 6.085913 1.099556 6.350343 6.023101 6.986027 1.800468 1.785184 0.000000 4.489097 2.865745 3.843982 5.078322 2.237473 1.203388 4.446406 3.569377 5.658011 3.537720 3.496747 6.281111 6.281752 3.378800 7.532692 3.897725 4.180925 2.481423 8.035674 7.527762 8.213802 0.000000 4.091881 3.580033 2.511927 5.550686 2.247806 1.206202 4.442451 4.090475 5.326927 4.639584 3.663249 5.545335 6.248139 3.988853 7.307858 4.091344 5.043489 3.538585 8.031081 7.079638 7.871298 2.137890 0.000000 3.670077 3.390829 4.638495 3.658933 3.736754 4.572625 1.097907 2.122545 2.146711 2.550217 3.260449 3.037585 2.724706 4.454556 4.047506 5.267877 4.657876 4.730314 4.631405 4.646472 4.264408 4.962089 5.212571 0.000000 2.850447 2.995203 3.086629 3.872216 2.653983 3.372748 1.098243 2.145038 2.119832 3.055454 2.694939 2.545782 3.260019 4.021446 4.448993 4.597437 4.624003 4.237312 5.266039 4.646532 4.730655 4.100786 3.722276 1.785931 0.000000 1.085659 3.307147 2.569416 2.750992 3.283121 4.570951 4.303610 5.275847 5.187468 5.751297 5.922037 5.124512 6.395507 7.058474 7.452372 7.618093 7.760403 6.902764 8.340244 7.700291 7.377386 5.518682 4.874398 4.203304 3.415276 0.000000 3.304364 1.084834 4.097262 2.751457 2.144680 2.847299 3.824996 3.400224 5.331807 2.943188 4.250188 6.109201 5.938363 4.648069 7.345970 5.554830 5.076967 4.028120 7.814577 7.708552 7.806663 2.691951 4.022761 3.700439 3.638725 4.358213 0.000000 1.382580 1.393120 3.170719 1.086674 2.268401 3.656816 3.674931 4.145810 5.026297 4.185832 5.063310 5.473331 5.959713 5.955269 7.265295 6.743824 6.502253 5.606835 7.944907 7.659799 7.423904 4.194353 4.481277 3.362755 3.121595 2.255322 2.261653 0.000000 1.382021 2.216245 1.012077 3.281872 1.385420 2.470140 3.457337 3.943821 4.531730 4.489164 4.296610 4.657828 5.703267 5.252543 6.860415 5.731980 6.091053 4.992173 7.702255 6.935196 7.092887 3.523612 2.749035 3.799341 2.449819 2.149239 3.237742 2.229344 0.000000 C8H14BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.90759999999997 AuxInfo=1/0/N:14,15,7,8,9,10,12,11,13;28,1,2,6,29,5/E:(1,2)(4,5)(6,7)(8,9);/CRV:4.3,5.3,6.1,7.1;1.3,2.3,3.3/rA:29nC3C3HHNBCC3C3O1OO1OCCHHHHHHHHHHHHC3N/rB:;;;s2;s5;;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s6;s6;s7;s7;s1;s2;s1s2s4;s1s3s5;/rC:2.8461,1.9248,.0766;2.7437,-.0743,-.9225;2.7638,1.0142,2.007;3.0982,1.7608,-2.1114;2.5574,-.2895,.4394;2.3969,-1.4954,1.1637;-.5989,.5989,-.3933;-.5456,-.8996,-.5862;-1.9154,1.0841,.1688;-.1942,-1.4616,-1.5877;-.9248,-1.534,.5276;-2.0372,1.8614,1.0758;-2.9478,.5568,-.4984;-.9211,-2.9522,.4799;-4.242,.9263,-.0522;-1.2781,-3.2917,1.4582;-1.5857,-3.3153,-.3171;.0953,-3.3284,.2968;-4.9518,.4034,-.7025;-4.3931,.6261,.9947;-4.3865,2.0136,-.1286;2.4296,-2.5213,.5355;2.2462,-1.4187,2.358;-.4172,1.0693,-1.3686;.1928,.9078,.3022;2.9124,2.9731,.351;2.6975,-.9143,-1.6075;2.9312,1.2877,-1.1475;2.5336,.967,1.0226; 0.8447155 0.3879324 0.3186361 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 29 MxSgA2= 29. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 29 MxSgA2= 29. 1 0.7725 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 C C H H N B C C C O O O O C C H H H H H H H H H H H H C N 13 13 1 1 14 11 13 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 14 0.03854 0.05965 -0.00206 0.00116 -0.07245 0.10998 0.04894 -0.00052 -0.00097 -0.00139 0.00073 0.00090 0.00101 -0.00003 -0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00881 -0.00694 -0.00033 0.00192 -0.00348 -0.00473 -0.03206 0.05355 43.33151 67.05797 -9.19312 5.17293 -23.40836 157.75228 55.02071 -0.58889 -1.08851 0.84005 -0.44022 -0.54564 -0.61199 -0.03521 -0.01655 -0.00115 0.09517 0.07670 -0.00762 0.01554 0.06232 -39.39786 -31.02764 -1.48546 8.56842 -15.56260 -21.13558 -36.04251 17.30182 15.46176 23.92795 -3.28033 1.84583 -8.35269 56.28994 19.63276 -0.21013 -0.38841 0.29975 -0.15708 -0.19470 -0.21837 -0.01256 -0.00591 -0.00041 0.03396 0.02737 -0.00272 0.00555 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0.003670 0.053521 0.019145 0.001637 0.000415 -0.002273 0.000577 0.004434 -0.000869 -0.000869 -0.000666 -0.000609 -0.000535 -0.001022 -0.000504 -0.000435 -0.000883 -0.007736 0.000566 0.005833 0.008958 -0.010239 -0.012559 -0.006420 0.051407 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 -0.108575 -0.177522 -0.000003 0.003573 0.087114 -0.073469 0.001270 0.002650 -0.002009 0.002868 0.001785 0.000286 -0.002311 0.001293 -0.001237 0.000864 0.000934 0.001450 -0.000884 -0.000795 -0.001333 0.013513 -0.007625 -0.000934 0.001793 0.012825 0.013365 0.044789 -0.096240 0.126698 0.157106 -0.000727 -0.000998 -0.087666 0.228213 0.029181 0.005268 0.003101 0.002710 0.002326 0.003944 0.001379 0.000258 0.000474 0.000056 0.000392 0.000018 0.000348 0.000438 0.000133 0.005366 0.012353 0.003022 0.035096 0.001511 0.009035 -0.044384 0.101368 -0.146242 -0.180318 0.011461 0.001631 0.086746 -0.069013 0.002254 0.000883 0.000248 0.003646 -0.000497 0.002896 -0.001132 0.000209 -0.000451 0.000043 0.000417 0.000051 -0.000530 -0.000337 -0.000135 -0.020989 0.020846 -0.001466 0.002677 -0.009581 0.000757 0.051173 -0.185351 -0.0337 0.7448 0.6665 0.8636 0.3574 -0.3557 0.5031 -0.5636 0.6552 -0.134 -0.1249 0.2589 -17.983 -16.757 34.74 -6.417 -5.979 12.396 -5.998 -5.589 11.588 1 C 13 -0.2727 0.4874 0.8295 0.7895 0.6061 -0.0966 -0.5499 0.6285 -0.5501 -0.1753 -0.1702 0.3454 -23.517 -22.836 46.353 -8.392 -8.148 16.54 -7.844 -7.617 15.462 2 C 13 0.8959 -0.2269 0.3819 -0.444 -0.4863 0.7526 -0.0149 0.8438 0.5364 -0.0094 -0.0078 0.0172 -4.998 -4.178 9.176 -1.783 -1.491 3.274 -1.667 -1.394 3.061 3 H 1 -0.5186 0.6098 -0.5994 -0.4473 0.404 0.798 0.7287 0.6819 0.0632 -0.0042 -3.0E-4 0.0044 -2.227 -0.141 2.368 -0.795 -0.05 0.845 -0.743 -0.047 0.79 4 H 1 0.5858 -0.5768 0.5694 0.7372 0.6711 -0.0785 -0.3369 0.4657 0.8183 -0.1744 0.0853 0.0891 -6.726 3.288 3.437 -2.4 1.173 1.227 -2.243 1.097 1.147 5 N 14 -0.6898 -0.0277 0.7235 0.1387 0.9757 0.1696 0.7106 -0.2173 0.6692 -0.1614 -0.1569 0.3183 -27.637 -26.856 54.494 -9.862 -9.583 19.445 -9.219 -8.958 18.177 6 B 11 0.0641 0.993 -0.099 0.7934 -0.1109 -0.5985 0.6053 0.0402 0.795 -0.0224 -0.0191 0.0415 -2.999 -2.566 5.566 -1.07 -0.916 1.986 -1.0 -0.856 1.857 7 C 13 0.6841 -0.5566 -0.4714 0.2656 0.792 -0.5497 0.6793 0.2508 0.6897 -0.005 -0.0022 0.0071 -0.666 -0.293 0.959 -0.238 -0.104 0.342 -0.222 -0.098 0.32 8 C 13 0.4514 0.8115 -0.371 -0.3755 0.5499 0.7461 0.8095 -0.1975 0.553 -0.0039 -0.001 0.0049 -0.524 -0.129 0.653 -0.187 -0.046 0.233 -0.175 -0.043 0.218 9 C 13 -0.1701 -0.4647 0.869 0.7748 -0.608 -0.1735 0.6089 0.6437 0.4634 -0.0048 -0.0016 0.0064 0.344 0.116 -0.46 0.123 0.041 -0.164 0.115 0.039 -0.153 10 O 17 -0.5526 0.7114 0.4343 0.3381 0.6676 -0.6633 0.7618 0.2196 0.6094 -0.0032 -1.0E-4 0.0033 0.231 0.008 -0.239 0.083 0.003 -0.085 0.077 0.003 -0.08 11 O 17 0.2089 0.9126 -0.3514 0.8598 -0.3426 -0.3787 0.466 0.223 0.8562 -0.0054 -0.0019 0.0073 0.393 0.137 -0.531 0.14 0.049 -0.189 0.131 0.046 -0.177 12 O 17 0.7443 0.5563 -0.3696 0.0262 0.5287 0.8484 0.6673 -0.6412 0.379 -0.0019 -0.0015 0.0035 0.141 0.111 -0.251 0.05 0.04 -0.09 0.047 0.037 -0.084 13 O 17 -0.3015 0.16 0.9399 -0.6025 0.7321 -0.3179 0.739 0.6621 0.1243 -9.0E-4 -9.0E-4 0.0018 -0.123 -0.115 0.238 -0.044 -0.041 0.085 -0.041 -0.038 0.08 14 C 13 0.7313 0.6361 -0.2462 0.0016 0.3593 0.9332 -0.6821 0.6828 -0.2617 -9.0E-4 -8.0E-4 0.0017 -0.122 -0.113 0.234 -0.044 -0.04 0.084 -0.041 -0.038 0.078 15 C 13 0.3528 -0.5469 0.7592 -0.4606 0.6047 0.6497 0.8145 0.5789 0.0386 -6.0E-4 -6.0E-4 0.0012 -0.328 -0.325 0.652 -0.117 -0.116 0.233 -0.109 -0.108 0.218 16 H 1 0.1214 -0.4929 0.8615 0.719 -0.5547 -0.4187 0.6844 0.6703 0.2871 -7.0E-4 -7.0E-4 0.0014 -0.383 -0.35 0.733 -0.137 -0.125 0.262 -0.128 -0.117 0.244 17 H 1 0.2113 -0.1947 0.9579 0.7429 -0.6049 -0.2868 0.6352 0.7722 0.0168 -0.001 -0.001 0.002 -0.549 -0.513 1.062 -0.196 -0.183 0.379 -0.183 -0.171 0.354 18 H 1 0.2212 0.5021 0.8361 0.8033 0.3922 -0.4481 -0.5529 0.7708 -0.3166 -7.0E-4 -7.0E-4 0.0014 -0.39 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0.7372 0.5073 -0.5534 0.6606 0.8082 0.5716 -0.1418 -0.0187 -0.0011 0.0198 -9.99 -0.561 10.552 -3.565 -0.2 3.765 -3.332 -0.187 3.52 26 H 1 -0.5514 0.2168 0.8056 0.6192 -0.5408 0.5694 0.559 0.8128 0.164 -0.0185 -0.0035 0.022 -9.892 -1.842 11.734 -3.53 -0.657 4.187 -3.3 -0.614 3.914 27 H 1 0.516 -0.601 0.6103 -0.2789 0.5558 0.7831 0.8099 0.5743 -0.1192 -0.0943 0.0457 0.0486 -12.659 6.133 6.525 -4.517 2.189 2.328 -4.223 2.046 2.177 28 C 13 9.03890775e-01 8.45301315e-01 -6.26193690e-01 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 6 6 1 1 7 5 6 6 6 8 8 8 8 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 7 0.006721760 -0.004261699 -0.013259568 0.002825780 -0.009978733 -0.008825432 0.000648687 0.000852835 0.001238880 0.001340894 -0.000754277 -0.001679704 -0.020202984 0.005865678 0.019467916 0.033479820 -0.008916555 0.011608420 -0.492561451 -0.046439893 -0.613372236 0.007349688 -0.017928521 0.004074447 0.000698292 0.012619073 0.013987860 -0.013177524 0.008101658 0.000283978 0.002530452 0.003991302 -0.004327295 0.004529427 -0.002189503 -0.007697179 -0.003483571 -0.010647729 -0.000366170 -0.002086050 -0.004029667 0.000094827 -0.001820879 0.003339683 -0.000222087 0.000219470 0.000114302 -0.000091072 0.000044588 0.000482020 0.000206904 0.000065276 0.000811153 -0.000128687 -0.000050764 -0.000410734 0.000123897 0.000424410 -0.000147265 -0.000089650 0.000473131 -0.000406169 -0.000141574 -0.004417560 0.007388461 -0.009133107 -0.001734695 -0.000764406 -0.001445402 -0.009597990 -0.004047632 0.015710111 0.492224527 0.055786944 0.580417788 0.002118256 0.001932515 -0.000649178 0.001933848 0.000042280 -0.000537927 -0.003181712 0.001581893 0.006575776 -0.005313125 0.008012982 0.008175466 0.613372236 0.117829580 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 0.7730 0.7735 0.7736 0.7744 0.7755 0.7764 0.7767 0.7767 0.7766 0.7763 0.7761 0.7759 0.7759 0.7760 0.7761 0.7763 0.7763 0.7764 0.7764 0.7764 0.7764 0.7764 0.7765 0.7766 0.7767 0.7767 0.7768 0.7768 0.7769 0.7769 0.7770 0.7770 0.7771 0.7771 0.7772 0.7774 0.7775 0.7775 0.7775 0.7778 0.7775 0.7775 0.7776 0.7776 0.7774 0.7775 0.7776 0.7773 0.7777 0.7775 0.7776 0.7774 0.7775 0.7774 0.7774 0.7771 0.7774 0.7774 0.7774 0.7773 0.7775 0.7774 0.7775 0.7774 0.7773 0.7773 0.7772 0.7773 0.7772 0.7772 0.7773 0.7774 0.7775 0.7776 0.7777 0.7777 0.7777 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 open 1 1 1 -747.708681643144 -747.708681955077 -0.000000311933 -747.708681972482 -0.000000017405 -747.708681972839 -0.000000000357 -747.708681973198 -0.000000000359 -747.708681973219 -0.000000000021 -747.708681973229 -0.000000000010 -747.708681973231 -0.000000000002 -747.708681973 8 0.7778 7.408129674513e+02 -3.793793106984e+03 1.280712973899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572682496 LenY= 1572595030 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7778 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 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 C C H H N B C C C O O O O C C H H H H H H H H H H H H C N 13 13 1 1 14 11 13 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 14 0.06603 0.08460 0.00068 0.00189 -0.05894 0.04434 -0.00033 0.00004 0.00014 0.00122 0.00619 0.00001 0.00006 0.00102 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00492 -0.00489 0.00004 0.00006 -0.00586 -0.00693 -0.05103 0.05900 74.22778 95.11098 3.03929 8.45131 -19.04416 63.59691 -0.36595 0.04703 0.15937 -0.73853 -3.75456 -0.00359 -0.03636 1.14701 0.00826 -0.00556 -0.01281 -0.03937 -0.00047 -0.00183 -0.00154 -22.00727 -21.83778 0.17288 0.27084 -26.17406 -30.97008 -57.36957 19.06351 26.48632 33.93796 1.08449 3.01564 -6.79543 22.69296 -0.13058 0.01678 0.05687 -0.26353 -1.33972 -0.00128 -0.01297 0.40928 0.00295 -0.00198 -0.00457 -0.01405 -0.00017 -0.00065 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0.000521 0.029371 -0.090104 -0.002684 -0.001840 -0.001262 -0.000171 -0.005674 -0.000929 -0.000703 -0.002251 -0.000421 -0.001008 -0.000830 -0.002348 -0.000299 -0.000386 -0.000362 -0.009987 0.016983 -0.001463 -0.004283 -0.025783 -0.003904 0.072767 -0.190985 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 -0.061797 -0.091026 -0.000828 0.000806 -0.008959 -0.014480 -0.000888 0.001690 -0.000648 0.004490 0.003184 -0.000775 -0.000195 0.001545 -0.000153 0.001598 0.001304 0.003487 -0.000046 -0.000102 -0.000247 -0.000482 -0.000504 -0.001505 -0.001047 0.002268 -0.002796 0.027054 -0.065356 0.080856 0.074174 0.003124 -0.000339 -0.022771 0.032780 0.000747 0.001967 0.000037 0.000453 0.009832 -0.000398 0.000311 0.000287 0.000057 -0.000541 0.000490 0.000783 0.000121 -0.000110 0.000057 0.001902 -0.002273 0.002466 0.000069 0.005479 0.003646 -0.027246 -0.021566 -0.006848 -0.002906 0.002933 0.004410 -0.001045 -0.003576 -0.000228 -0.000186 -0.000028 -0.002214 0.000701 0.000043 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0.1177 -0.0957 -0.092 0.1877 -16.385 -15.751 32.136 -5.847 -5.62 11.467 -5.466 -5.254 10.72 6 B 11 -0.0911 0.1151 0.9892 0.1615 0.9819 -0.0994 0.9827 -0.1507 0.108 -0.0028 -0.0017 0.0044 -0.373 -0.221 0.594 -0.133 -0.079 0.212 -0.124 -0.074 0.198 7 C 13 -0.3046 0.8081 0.5042 -0.1072 -0.5551 0.8249 0.9464 0.1972 0.2557 -0.0033 -0.002 0.0053 -0.446 -0.264 0.711 -0.159 -0.094 0.254 -0.149 -0.088 0.237 8 C 13 0.0027 0.0709 0.9975 0.206 0.976 -0.07 0.9785 -0.2057 0.012 -0.0013 -0.001 0.0022 -0.17 -0.131 0.301 -0.061 -0.047 0.107 -0.057 -0.044 0.1 9 C 13 0.6741 -0.6495 -0.3518 0.4447 -0.0235 0.8954 0.5898 0.76 -0.273 -0.0051 1.0E-4 0.005 0.371 -0.008 -0.363 0.132 -0.003 -0.129 0.124 -0.003 -0.121 10 O 17 -0.2784 0.8454 0.4558 -0.257 -0.5228 0.8128 0.9254 0.1092 0.3629 -0.0104 -0.0092 0.0196 0.751 0.668 -1.419 0.268 0.238 -0.506 0.251 0.223 -0.473 11 O 17 0.2573 0.4077 0.8761 0.203 0.8636 -0.4615 0.9448 -0.2965 -0.1394 -0.001 -8.0E-4 0.0019 0.074 0.06 -0.135 0.026 0.022 -0.048 0.025 0.02 -0.045 12 O 17 -0.1616 -0.2191 0.9622 0.0574 0.9713 0.2308 0.9852 -0.0925 0.1444 -8.0E-4 -7.0E-4 0.0014 0.054 0.049 -0.103 0.019 0.017 -0.037 0.018 0.016 -0.034 13 O 17 -0.0517 -0.0233 0.9984 -0.3964 0.9181 9.0E-4 0.9166 0.3957 0.0567 -0.0023 -0.001 0.0033 -0.304 -0.134 0.438 -0.109 -0.048 0.156 -0.102 -0.045 0.146 14 C 13 -0.0264 0.1592 0.9869 0.1361 0.9786 -0.1542 0.9903 -0.1303 0.0475 -4.0E-4 -4.0E-4 8.0E-4 -0.057 -0.051 0.108 -0.02 -0.018 0.039 -0.019 -0.017 0.036 15 C 13 -0.3405 0.6987 0.6292 0.5064 -0.4276 0.7488 0.7922 0.5736 -0.2082 -0.0012 -0.0011 0.0023 -0.659 -0.59 1.249 -0.235 -0.211 0.446 -0.22 -0.197 0.417 16 H 1 -0.5362 0.4901 0.6873 0.2878 -0.6593 0.6946 0.7935 0.5702 0.2125 -0.001 -0.001 0.0019 -0.516 -0.508 1.024 -0.184 -0.181 0.366 -0.172 -0.169 0.342 17 H 1 -0.1976 -0.0262 0.9799 0.7154 -0.6873 0.1259 0.6702 0.7259 0.1546 -0.0025 -0.0023 0.0048 -1.348 -1.239 2.587 -0.481 -0.442 0.923 -0.45 -0.413 0.863 18 H 1 -0.1181 0.2142 0.9696 0.0785 0.9754 -0.2059 0.9899 -0.0518 0.132 -3.0E-4 -3.0E-4 6.0E-4 -0.169 -0.156 0.325 -0.06 -0.056 0.116 -0.056 -0.052 0.108 19 H 1 0.1104 0.176 0.9782 0.0724 0.9802 -0.1845 0.9913 -0.0912 -0.0954 -4.0E-4 -4.0E-4 8.0E-4 -0.212 -0.192 0.404 -0.076 -0.068 0.144 -0.071 -0.064 0.135 20 H 1 -0.0236 0.1316 0.991 0.2536 0.9597 -0.1214 0.967 -0.2485 0.0561 -4.0E-4 -3.0E-4 7.0E-4 -0.195 -0.177 0.372 -0.07 -0.063 0.133 -0.065 -0.059 0.124 21 H 1 -0.1383 -0.3998 0.9061 0.9902 -0.0723 0.1193 0.0178 0.9137 0.4059 -0.0155 -0.0014 0.017 -8.296 -0.765 9.061 -2.96 -0.273 3.233 -2.767 -0.255 3.023 22 H 1 0.043 0.9967 0.0689 0.9917 -0.051 0.118 -0.1212 -0.0632 0.9906 -0.0162 -0.0012 0.0174 -8.663 -0.622 9.285 -3.091 -0.222 3.313 -2.89 -0.207 3.097 23 H 1 -0.4554 -0.3507 0.8183 0.0685 0.9026 0.425 0.8877 -0.2496 0.387 -0.0027 -0.0017 0.0044 -1.449 -0.885 2.334 -0.517 -0.316 0.833 -0.483 -0.295 0.779 24 H 1 -5.0E-4 0.0603 0.9982 0.1207 0.9909 -0.0598 0.9927 -0.1204 0.0078 -0.0043 -0.0022 0.0065 -2.29 -1.192 3.482 -0.817 -0.425 1.242 -0.764 -0.398 1.161 25 H 1 -0.1635 -0.2389 0.9572 0.9806 -0.1453 0.1313 0.1077 0.9601 0.258 -0.0304 -0.0013 0.0317 -16.23 -0.672 16.903 -5.791 -0.24 6.031 -5.414 -0.224 5.638 26 H 1 -0.1571 -0.6373 0.7544 0.9876 -0.106 0.1161 0.0059 0.7633 0.6461 -0.0319 -0.0023 0.0342 -17.013 -1.233 18.247 -6.071 -0.44 6.511 -5.675 -0.411 6.086 27 H 1 0.9857 -0.1176 0.1206 -0.1623 -0.4719 0.8666 0.045 0.8738 0.4842 -0.1565 0.0742 0.0823 -21.002 9.962 11.041 -7.494 3.555 3.94 -7.006 3.323 3.683 28 C 13 PT69123.600S 2025-06-26T13:41:53.000 -19.30523 -19.30306 -19.24503 -19.24285 -14.52230 -14.51874 -10.43039 -10.42896 -10.35595 -10.35046 -10.34058 -10.32953 -10.31529 -10.30863 -6.84633 -1.20989 -1.20168 -1.15443 -1.11190 -1.10926 -0.93669 -0.89717 -0.89204 -0.82564 -0.79273 -0.72220 -0.70499 -0.69934 -0.66981 -0.65587 -0.62131 -0.59965 -0.58842 -0.57658 -0.56971 -0.56640 -0.56136 -0.54712 -0.54086 -0.52283 -0.51267 -0.50535 -0.50054 -0.49892 -0.47750 -0.47005 -0.45424 -0.44419 -0.44050 -0.41298 -0.39605 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1.61717 1.62826 1.66720 1.67675 1.68382 1.69138 1.72043 1.74755 1.76164 1.79456 1.80725 1.81221 1.81906 1.83049 1.83878 1.84518 1.85812 1.86695 1.87896 1.89207 1.90296 1.92247 1.93203 1.94037 1.95024 1.96111 1.97066 1.98127 1.98586 1.99078 2.00709 2.01654 2.02930 2.05478 2.06144 2.07118 2.08197 2.08699 2.12899 2.14828 2.16596 2.18562 2.20369 2.24558 2.24808 2.25362 2.26368 2.29251 2.34407 2.38353 2.39324 2.39700 2.41136 2.41849 2.43558 2.46864 2.47333 2.50352 2.50707 2.51388 2.59790 2.60472 2.62356 2.68730 2.70184 2.72372 2.72953 2.73316 2.74326 2.75611 2.77194 2.77797 2.80068 2.80376 2.83205 2.88175 2.88861 2.89853 2.90584 2.91820 2.98155 2.98428 3.01232 3.03437 3.05245 3.06840 3.06901 3.09038 3.10469 3.11264 3.14815 3.15956 3.26690 3.29460 3.31983 3.33820 3.49425 3.51199 3.52941 3.53842 3.61198 3.71040 3.74051 3.74650 3.78313 -19.30523 -19.30294 -19.24503 -19.24282 -14.52363 -14.51574 -10.43039 -10.42895 -10.35595 -10.35043 -10.33588 -10.32393 -10.31530 -10.31081 -6.84384 -1.20985 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0.95805 0.98442 0.98809 1.00230 1.01292 1.03819 1.05641 1.08766 1.09855 1.11371 1.11852 1.14126 1.14501 1.16386 1.16909 1.18445 1.19539 1.21524 1.24181 1.27394 1.27673 1.30483 1.31625 1.32323 1.34651 1.36085 1.38971 1.39660 1.40043 1.45919 1.46658 1.49452 1.50666 1.51084 1.53250 1.54953 1.59241 1.59727 1.60365 1.62130 1.62878 1.66741 1.67679 1.68601 1.69213 1.72546 1.74825 1.76419 1.79695 1.80937 1.81375 1.81943 1.83240 1.84126 1.84730 1.85848 1.86707 1.87935 1.89306 1.90647 1.92352 1.93397 1.94584 1.95194 1.96279 1.97719 1.98371 1.99008 1.99160 2.01591 2.02008 2.03314 2.05568 2.06328 2.07152 2.08489 2.09475 2.13283 2.14927 2.17283 2.18664 2.20534 2.24615 2.25089 2.25636 2.27097 2.29461 2.34763 2.38668 2.39485 2.39739 2.41161 2.41895 2.44230 2.47111 2.47388 2.50384 2.51174 2.51822 2.59916 2.60657 2.62686 2.69143 2.70601 2.72394 2.73152 2.73879 2.74329 2.75622 2.77221 2.77994 2.80271 2.80454 2.83848 2.88288 2.89098 2.90128 2.90766 2.91851 2.98158 2.98442 3.01282 3.03835 3.05569 3.06918 3.07032 3.09069 3.10650 3.11448 3.14830 3.16390 3.26693 3.29472 3.31987 3.33823 3.49731 3.51453 3.52942 3.53849 3.61520 3.71043 3.74054 3.74652 3.78315 2-A. -9.21096283e-02 4.56371704e-01 1.48843211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2341 1.1600 0.3783 1.2424 -76.5764 -84.9304 -90.5475 9.4715 2.8341 -4.4320 7.4417 -0.9123 -6.5294 9.4715 2.8341 -4.4320 -102.7631 -6.9000 1.8949 -7.6465 22.9945 -1.4310 7.8414 13.5420 -3.3248 18.9667 -2828.7225 -1167.0186 -483.9497 0.3250 20.3580 98.0483 -3.4029 -7.7277 14.1391 -687.6500 -551.9031 -298.6978 21.7563 3.8758 44.5491 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -747.708682 0.777808 0. 0.750441 9.47E-9 2.772E-6 9.2136035,-5.8761786,-3.3374248,3.6405834,1.7610717,-3.2508764 C01 [X(C8H14B1N2O4)] 0.0691601 0.4775196 0.0781378 0.000004705 0.000001643 0.000002792 0.000005728 -0.000000088 -0.000008317 0.000000724 0.000000301 0.000000853 0.000001563 0.000000922 0.000001133 -0.000001759 -0.000003865 0.000004501 -0.000003069 0.000000273 -0.000002495 -0.000003243 0.000003602 -0.000000592 -0.000005892 0.000001931 0.000004905 -0.000002070 -0.000005015 -0.000006072 0.000000933 -0.000007449 -0.000004756 0.000000567 -0.000001379 -0.000004646 0.000000239 0.000004279 0.000004255 0.000003487 0.000000795 0.000004124 0.000002235 0.000001259 0.000000220 -0.000000033 0.000000541 -0.000000682 -0.000000001 -0.000000667 -0.000001063 -0.000000232 -0.000000045 -0.000001147 -0.000000158 -0.000000578 -0.000001866 0.000000396 0.000000252 -0.000000196 -0.000000054 -0.000000500 0.000000114 0.000000031 0.000000159 0.000001097 0.000002636 0.000000543 0.000000927 -0.000000871 -0.000001399 -0.000000454 0.000000464 0.000000855 0.000001192 0.000002541 0.000001922 0.000001925 -0.000001688 0.000000992 0.000000076 -0.000000368 0.000005397 0.000002289 -0.000005948 -0.000004721 -0.000001331 -0.000000863 0.000000039 0.000003215 198.90759999999997 AuxInfo=1/0/N:14,15,7,8,9,10,12,11,13;28,1,2,6,29,5/E:(1,2)(4,5)(6,7)(8,9);/CRV:4.3,5.3,6.1,7.1;1.3,2.3,3.3/rA:29nC3C3HHNBCC3C3O1OO1OCCHHHHHHHHHHHHC3N/rB:;;;s2;s5;;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s6;s6;s7;s7;s1;s2;s1s2s4;s1s3s5;/rC:3.4085,.9377,.3227;2.6806,-1.0334,-.4454;2.7669,.4541,2.3018;3.833,.3292,-1.7575;2.2703,-.9362,.8806;1.5863,-1.8668,1.6993;-.2026,.858,-.5723;-.6932,-.5719,-.5816;-1.2967,1.865,-.3012;-.4645,-1.382,-1.4383;-1.4093,-.8339,.5162;-1.2226,2.7759,.4776;-2.3664,1.6329,-1.0698;-1.9323,-2.1479,.6314;-3.4699,2.506,-.8952;-2.5016,-2.1693,1.5669;-2.587,-2.381,-.2205;-1.1173,-2.8845,.6679;-4.2433,2.1667,-1.5929;-3.8432,2.4596,.138;-3.1862,3.5447,-1.1181;1.3045,-2.928,1.2067;1.3376,-1.5419,2.834;.2543,1.0623,-1.5495;.5606,.9791,.208;3.8308,1.9249,.4834;2.4027,-1.9052,-1.0281;3.39,.1154,-.7885;2.6519,.3264,1.3045; Gaussian 16 GINC-BERON04 GRUFOR coments ES64L-G16RevC.01 81 C1[X(C8H14BN2O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.90759999999997 AuxInfo=1/0/N:14,15,7,8,9,10,12,11,13;28,1,2,6,29,5/E:(1,2)(4,5)(6,7)(8,9);/CRV:4.3,5.3,6.1,7.1;1.3,2.3,3.3/rA:29nC3C3HHNBCC3C3O1OO1OCCHHHHHHHHHHHHC3N/rB:;;;s2;s5;;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s6;s6;s7;s7;s1;s2;s1s2s4;s1s3s5;/rC:3.4085,.9377,.3227;2.6806,-1.0334,-.4454;2.7669,.4541,2.3018;3.833,.3292,-1.7575;2.2703,-.9362,.8806;1.5863,-1.8668,1.6993;-.2026,.858,-.5723;-.6932,-.5719,-.5816;-1.2967,1.865,-.3012;-.4645,-1.382,-1.4383;-1.4093,-.8339,.5162;-1.2226,2.7759,.4776;-2.3664,1.6329,-1.0698;-1.9323,-2.1479,.6314;-3.4699,2.506,-.8952;-2.5016,-2.1693,1.5669;-2.587,-2.381,-.2205;-1.1173,-2.8845,.6679;-4.2433,2.1667,-1.5929;-3.8432,2.4596,.138;-3.1862,3.5447,-1.1181;1.3045,-2.928,1.2067;1.3376,-1.5419,2.834;.2543,1.0623,-1.5495;.5606,.9791,.208;3.8308,1.9249,.4834;2.4027,-1.9052,-1.0281;3.39,.1154,-.7885;2.6519,.3264,1.3045; 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 12 12 1 1 14 11 12 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 14 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 1 1 2 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 2 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "NN_2COOMe_add1.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 1 1 1 2 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 13 14 14 14 15 15 15 26 28 29 5 27 28 29 28 6 29 22 23 25 8 9 24 25 10 11 12 13 27 14 15 16 17 18 19 20 21 1.0857 1.3826 1.382 1.3914 1.0848 1.3931 1.0121 1.0867 1.4157 1.3854 1.2034 1.2062 3.3727 1.5117 1.5115 1.0979 1.0982 1.201 1.3367 1.2007 1.3375 2.9432 1.4189 1.4179 1.0954 1.0994 1.0991 1.0955 1.0995 1.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 26 28 5 5 27 2 2 6 5 5 5 22 22 23 8 8 8 9 9 24 7 7 10 7 7 12 8 8 9 11 11 11 16 16 17 13 13 13 19 19 20 2 1 1 2 1 1 3 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 11 13 14 14 14 14 14 14 15 15 15 15 15 15 27 28 28 28 29 29 29 28 29 29 27 28 28 6 29 29 22 23 25 23 25 25 9 24 25 24 25 25 10 11 11 12 13 13 27 14 15 16 17 18 17 18 18 19 20 21 20 21 21 10 2 4 4 3 5 5 131.681 120.6678 107.4892 119.5054 109.1051 131.3631 130.3679 105.9026 123.724 117.1309 117.8103 48.4343 125.0574 119.4648 97.2371 113.3514 107.7942 109.5233 109.6929 107.5844 108.8215 125.4906 110.7447 123.7557 125.2487 111.1132 123.6217 101.8911 116.4634 116.4134 106.1981 110.6643 110.4929 110.3686 110.1207 108.9779 106.2763 110.7286 110.8449 110.2302 110.2173 108.5419 100.4603 107.4151 126.4575 126.1213 125.5924 109.6704 116.6033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 6 6 25 25 7 7 4 4 -1 -2 181.9848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 114.2914 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 26 26 29 29 26 26 28 28 27 27 28 28 5 28 5 5 27 27 2 2 2 29 29 29 2 2 6 6 5 5 5 22 22 22 23 23 23 9 9 24 24 25 25 8 8 24 24 25 25 7 11 7 10 7 12 8 8 8 8 9 9 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 11 11 11 13 13 13 28 28 28 28 29 29 29 29 5 5 5 5 27 27 28 28 28 28 6 6 6 6 6 6 29 29 29 29 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 13 13 27 14 14 14 15 15 15 2 4 2 4 3 5 3 5 6 29 6 29 10 10 1 4 1 4 22 23 25 22 23 25 1 3 1 3 8 9 24 8 9 24 8 9 24 10 11 10 11 10 11 12 13 12 13 12 13 27 27 14 14 15 15 2 16 17 18 19 20 21 -178.619 0.5245 -3.3523 175.7913 -30.6639 -177.875 153.4448 6.2337 5.2033 -173.9478 -176.4585 4.3904 72.5736 -105.3341 -0.6771 -179.8243 177.3959 -1.7514 0.5357 -179.8788 -105.983 179.5541 -0.8604 73.0354 -6.5396 -157.0335 174.238 23.7441 133.6047 -131.2579 37.5653 20.9719 116.1093 -75.0675 -112.7541 -17.6166 151.2066 130.4623 -50.5999 8.858 -172.2041 -109.3908 69.547 133.1526 -48.2797 -106.3125 72.2552 11.9094 -169.5229 70.3083 -108.497 179.9393 -1.1009 179.2905 -2.1142 -18.259 -178.6674 -58.8705 61.927 -179.7304 -60.0174 60.5078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00071 0.00096 0.00195 0.00206 0.00239 0.00247 0.00317 0.00514 0.00743 0.00822 0.00976 0.01202 0.01288 0.01874 0.02101 0.02333 0.02452 0.02498 0.02599 0.03641 0.04110 0.04221 0.04490 0.04788 0.05220 0.05677 0.05992 0.07072 0.07417 0.08186 0.08227 0.08399 0.08437 0.09255 0.10088 0.10454 0.10630 0.11961 0.13295 0.13396 0.17274 0.18969 0.19007 0.19083 0.19123 0.20893 0.22526 0.24121 0.24156 0.24523 0.25195 0.25285 0.25452 0.27027 0.29127 0.31303 0.33935 0.34579 0.34608 0.34639 0.34680 0.34750 0.35239 0.35608 0.35689 0.36401 0.37684 0.37924 0.38358 0.39502 0.40016 0.40107 0.40978 0.44681 0.48213 0.48502 0.49247 0.50425 0.91909 0.95252 Angle between quadratic step and forces= 76.65 degrees. 1 2 0.00017107 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.05160 2.61270 2.61164 2.62936 2.05004 2.63262 1.91255 2.05352 2.67535 2.61806 2.27407 2.27939 6.37357 2.85678 2.85628 2.07474 2.07538 2.26960 2.52598 2.26898 2.52752 5.56182 2.68141 2.67942 2.06993 2.07759 2.07709 2.07019 2.07779 2.07786 2.29827 2.10605 1.87604 2.08576 1.90424 2.29272 2.27535 1.84835 2.15939 2.04432 2.05618 0.84534 2.18266 2.08505 1.69711 1.97835 1.88136 1.91154 1.91450 1.87770 1.89929 2.19022 1.93286 2.15994 2.18600 1.93929 2.15761 1.77834 2.03267 2.03180 1.85351 1.93146 1.92846 1.92629 1.92197 1.90202 1.85487 1.93258 1.93461 1.92388 1.92365 1.89441 1.75336 1.87475 2.20710 2.20123 2.19200 1.91411 2.03511 3.17623 1.99476 -3.11749 0.00916 -0.05851 3.06814 -0.53519 -3.10451 2.67812 0.10880 0.09081 -3.03596 -3.07978 0.07663 1.26665 -1.83843 -0.01182 -3.13853 3.09614 -0.03057 0.00935 -3.13948 -1.84975 3.13381 -0.01502 1.27471 -0.11414 -2.74075 3.04103 0.41441 2.33184 -2.29088 0.65564 0.36603 2.02649 -1.31018 -1.96793 -0.30747 2.63905 2.27700 -0.88313 0.15460 -3.00553 -1.90923 1.21382 2.32395 -0.84264 -1.85550 1.26109 0.20786 -2.95873 1.22711 -1.89363 3.14053 -0.01922 3.12921 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2.26961 2.52597 2.26899 2.52751 5.56202 2.68141 2.67942 2.06993 2.07759 2.07708 2.07019 2.07779 2.07786 2.29826 2.10605 1.87604 2.08575 1.90424 2.29272 2.27534 1.84835 2.15940 2.04432 2.05619 0.84533 2.18265 2.08508 1.69714 1.97837 1.88137 1.91155 1.91449 1.87769 1.89928 2.19023 1.93286 2.15994 2.18600 1.93929 2.15761 1.77822 2.03267 2.03180 1.85351 1.93145 1.92848 1.92628 1.92198 1.90202 1.85487 1.93257 1.93461 1.92388 1.92366 1.89441 1.75348 1.87475 2.20709 2.20124 2.19196 1.91410 2.03510 3.17638 1.99479 -3.11740 0.00927 -0.05854 3.06814 -0.53538 -3.10459 2.67802 0.10882 0.09086 -3.03588 -3.07983 0.07662 1.26661 -1.83835 -0.01180 -3.13853 3.09606 -0.03068 0.00949 -3.13940 -1.84965 3.13390 -0.01498 1.27476 -0.11415 -2.74064 3.04105 0.41456 2.33190 -2.29074 0.65571 0.36612 2.02666 -1.31007 -1.96785 -0.30730 2.63915 2.27700 -0.88317 0.15460 -3.00557 -1.90923 1.21380 2.32401 -0.84260 -1.85544 1.26114 0.20790 -2.95871 1.22712 -1.89359 3.14058 -0.01920 3.12925 -0.03687 -0.31865 -3.11875 -1.02792 1.08039 -3.13712 -1.04774 1.05581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000901 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.334556e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 13 14 14 14 15 15 15 26 28 29 5 27 28 29 28 6 29 22 23 25 8 9 24 25 10 11 12 13 27 14 15 16 17 18 19 20 21 1.0857 1.3826 1.382 1.3914 1.0848 1.3931 1.0121 1.0867 1.4157 1.3854 1.2034 1.2062 3.3727 1.5117 1.5115 1.0979 1.0982 1.201 1.3367 1.2007 1.3375 2.9432 1.4189 1.4179 1.0954 1.0994 1.0991 1.0955 1.0995 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 28 5 5 27 2 2 6 5 5 5 22 22 23 8 8 8 9 9 24 7 7 10 7 7 12 8 8 9 11 11 11 16 16 17 13 13 13 19 19 20 2 1 1 2 1 1 3 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 11 13 14 14 14 14 14 14 15 15 15 15 15 15 27 28 28 28 29 29 29 28 29 29 27 28 28 6 29 29 22 23 25 23 25 25 9 24 25 24 25 25 10 11 11 12 13 13 27 14 15 16 17 18 17 18 18 19 20 21 20 21 21 10 2 4 4 3 5 5 131.681 120.6678 107.4892 119.5054 109.1051 131.3631 130.3679 105.9026 123.724 117.1309 117.8103 48.4343 125.0574 119.4648 97.2371 113.3514 107.7942 109.5233 109.6929 107.5844 108.8215 125.4906 110.7447 123.7557 125.2487 111.1132 123.6217 101.8911 116.4634 116.4134 106.1981 110.6643 110.4929 110.3686 110.1207 108.9779 106.2763 110.7286 110.8449 110.2302 110.2173 108.5419 100.4603 107.4151 126.4575 126.1213 125.5924 109.6704 116.6033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 6 25 7 4 -1 181.9848 -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 26 26 29 29 26 26 28 28 27 27 28 28 5 28 5 5 27 27 2 2 2 29 29 29 2 2 6 6 5 5 5 22 22 22 23 23 23 9 9 24 24 25 25 8 8 24 24 25 25 7 11 7 10 7 12 8 8 8 8 9 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 11 11 11 13 13 28 28 28 28 29 29 29 29 5 5 5 5 27 27 28 28 28 28 6 6 6 6 6 6 29 29 29 29 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 13 13 27 14 14 14 15 15 2 4 2 4 3 5 3 5 6 29 6 29 10 10 1 4 1 4 22 23 25 22 23 25 1 3 1 3 8 9 24 8 9 24 8 9 24 10 11 10 11 10 11 12 13 12 13 12 13 27 27 14 14 15 15 2 16 17 18 19 20 -178.619 0.5245 -3.3523 175.7913 -30.6639 -177.875 153.4448 6.2337 5.2033 -173.9478 -176.4585 4.3904 72.5736 -105.3341 -0.6771 -179.8243 177.3959 -1.7514 0.5357 -179.8788 -105.983 179.5541 -0.8604 73.0354 -6.5396 -157.0335 174.238 23.7441 133.6047 -131.2579 37.5653 20.9719 116.1093 -75.0675 -112.7541 -17.6166 151.2066 130.4623 -50.5999 8.858 -172.2041 -109.3908 69.547 133.1526 -48.2797 -106.3125 72.2552 11.9094 -169.5229 70.3083 -108.497 179.9393 -1.1009 179.2905 -2.1142 -18.259 -178.6674 -58.8705 61.927 -179.7304 -60.0174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 295 A 280 A 280 473 295 57 56 1024.5777829262 29 29 29 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 -0.0192992659 0.000000 2.237240 0.000000 2.135984 3.125267 0.000000 2.208605 2.215059 4.198870 0.000000 2.262381 1.391396 2.049265 3.317068 0.000000 3.616782 2.547941 2.672723 4.671222 1.415735 0.000000 3.721225 3.450561 4.152332 4.239186 3.383093 3.973084 0.000000 4.463249 3.407926 4.619412 4.762508 3.324587 3.475000 1.511741 0.000000 4.836070 4.923432 5.027792 5.549196 4.686833 5.122500 1.511477 2.526124 0.000000 4.845814 3.316410 5.272662 4.636654 3.613095 3.779563 2.415784 1.201021 3.539584 0.000000 5.136853 4.206167 4.720990 5.831376 3.699001 3.382350 2.345978 1.336692 2.822197 2.239036 0.000000 4.984934 5.531484 4.963296 6.044941 5.112927 5.562109 2.412672 3.551022 1.200692 4.640399 3.614786 0.000000 5.980936 5.742056 6.253625 6.372259 5.648274 5.961533 2.351576 2.810535 1.337508 3.583710 3.084888 2.238084 0.000000 6.175744 4.866192 5.625139 6.714280 4.380799 3.687727 3.670999 2.343197 4.168594 2.650414 1.418943 4.977040 4.168612 0.000000 7.159242 7.110410 7.302625 7.669083 6.924695 7.170616 3.673578 4.157117 2.342344 4.944089 4.170448 2.647217 1.417889 5.133570 0.000000 6.791957 5.674046 5.931176 7.577734 4.976181 4.101187 4.361917 3.230834 4.606196 3.714982 2.019989 5.222735 4.628955 1.095359 5.371913 0.000000 6.874206 5.441877 6.562262 7.136148 5.185814 4.622341 4.037350 2.643816 4.438453 2.643163 2.079213 5.379781 4.108711 1.099412 5.011696 1.801892 0.000000 5.933932 4.369206 5.376131 6.380947 3.913666 3.067375 4.047415 2.662623 4.850728 2.668296 2.076908 5.664602 4.998741 1.099148 6.085700 1.798961 1.789635 0.000000 7.983061 7.713429 8.200255 8.284321 7.627072 7.816118 4.368189 4.596241 3.231419 5.186172 4.634989 3.712518 2.020199 5.376269 1.095498 5.640796 5.030716 6.355941 0.000000 7.411919 7.422980 7.238557 8.188750 7.032559 7.115782 4.040209 4.430573 2.651607 5.353327 4.112604 2.661353 2.079170 5.012389 1.099521 5.026710 5.013724 6.022535 1.800581 0.000000 7.236117 7.471933 7.529029 7.747067 7.337946 7.745852 4.051845 4.842364 2.656832 5.637548 4.999966 2.644428 2.080619 6.085913 1.099556 6.350343 6.023101 6.986027 1.800468 1.785184 0.000000 4.489097 2.865745 3.843982 5.078322 2.237473 1.203388 4.446406 3.569377 5.658011 3.537720 3.496747 6.281111 6.281752 3.378800 7.532692 3.897725 4.180925 2.481423 8.035674 7.527762 8.213802 0.000000 4.091881 3.580033 2.511927 5.550686 2.247806 1.206202 4.442451 4.090475 5.326927 4.639584 3.663249 5.545335 6.248139 3.988853 7.307858 4.091344 5.043489 3.538585 8.031081 7.079638 7.871298 2.137890 0.000000 3.670077 3.390829 4.638495 3.658933 3.736754 4.572625 1.097907 2.122545 2.146711 2.550217 3.260449 3.037585 2.724706 4.454556 4.047506 5.267877 4.657876 4.730314 4.631405 4.646472 4.264408 4.962089 5.212571 0.000000 2.850447 2.995203 3.086629 3.872216 2.653983 3.372748 1.098243 2.145038 2.119832 3.055454 2.694939 2.545782 3.260019 4.021446 4.448993 4.597437 4.624003 4.237312 5.266039 4.646532 4.730655 4.100786 3.722276 1.785931 0.000000 1.085659 3.307147 2.569416 2.750992 3.283121 4.570951 4.303610 5.275847 5.187468 5.751297 5.922037 5.124512 6.395507 7.058474 7.452372 7.618093 7.760403 6.902764 8.340244 7.700291 7.377386 5.518682 4.874398 4.203304 3.415276 0.000000 3.304364 1.084834 4.097262 2.751457 2.144680 2.847299 3.824996 3.400224 5.331807 2.943188 4.250188 6.109201 5.938363 4.648069 7.345970 5.554830 5.076967 4.028120 7.814577 7.708552 7.806663 2.691951 4.022761 3.700439 3.638725 4.358213 0.000000 1.382580 1.393120 3.170719 1.086674 2.268401 3.656816 3.674931 4.145810 5.026297 4.185832 5.063310 5.473331 5.959713 5.955269 7.265295 6.743824 6.502253 5.606835 7.944907 7.659799 7.423904 4.194353 4.481277 3.362755 3.121595 2.255322 2.261653 0.000000 1.382021 2.216245 1.012077 3.281872 1.385420 2.470140 3.457337 3.943821 4.531730 4.489164 4.296610 4.657828 5.703267 5.252543 6.860415 5.731980 6.091053 4.992173 7.702255 6.935196 7.092887 3.523612 2.749035 3.799341 2.449819 2.149239 3.237742 2.229344 0.000000 C8H14BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.90759999999997 AuxInfo=1/0/N:14,15,7,8,9,10,12,11,13;28,1,2,6,29,5/E:(1,2)(4,5)(6,7)(8,9);/CRV:4.3,5.3,6.1,7.1;1.3,2.3,3.3/rA:29nC3C3HHNBCC3C3O1OO1OCCHHHHHHHHHHHHC3N/rB:;;;s2;s5;;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s6;s6;s7;s7;s1;s2;s1s2s4;s1s3s5;/rC:2.8461,1.9248,.0766;2.7437,-.0743,-.9225;2.7638,1.0142,2.007;3.0982,1.7608,-2.1114;2.5574,-.2895,.4394;2.3969,-1.4954,1.1637;-.5989,.5989,-.3933;-.5456,-.8996,-.5862;-1.9154,1.0841,.1688;-.1942,-1.4616,-1.5877;-.9248,-1.534,.5276;-2.0372,1.8614,1.0758;-2.9478,.5568,-.4984;-.9211,-2.9522,.4799;-4.242,.9263,-.0522;-1.2781,-3.2917,1.4582;-1.5857,-3.3153,-.3171;.0953,-3.3284,.2968;-4.9518,.4034,-.7025;-4.3931,.6261,.9947;-4.3865,2.0136,-.1286;2.4296,-2.5213,.5355;2.2462,-1.4187,2.358;-.4172,1.0693,-1.3686;.1928,.9078,.3022;2.9124,2.9731,.351;2.6975,-.9143,-1.6075;2.9312,1.2877,-1.1475;2.5336,.967,1.0226; 0.8447155 0.3879324 0.3186361 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -747.708681973227 -747.708681973 1 0.7778 7.408129674003e+02 -3.793793108898e+03 1.280712975864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572682496 LenY= 1572595030 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7778 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8769 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= 87 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.81D-14 1.11D-09 XBig12= 1.38D+02 6.48D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.81D-14 1.11D-09 XBig12= 1.45D+01 5.01D-01. 87 vectors produced by pass 2 Test12= 2.81D-14 1.11D-09 XBig12= 4.27D-01 1.21D-01. 87 vectors produced by pass 3 Test12= 2.81D-14 1.11D-09 XBig12= 7.44D-03 1.81D-02. 87 vectors produced by pass 4 Test12= 2.81D-14 1.11D-09 XBig12= 7.36D-05 1.01D-03. 87 vectors produced by pass 5 Test12= 2.81D-14 1.11D-09 XBig12= 6.04D-07 9.90D-05. 86 vectors produced by pass 6 Test12= 2.81D-14 1.11D-09 XBig12= 5.07D-09 6.60D-06. 50 vectors produced by pass 7 Test12= 2.81D-14 1.11D-09 XBig12= 3.73D-11 5.83D-07. 7 vectors produced by pass 8 Test12= 2.81D-14 1.11D-09 XBig12= 3.30D-13 4.88D-08. 3 vectors produced by pass 9 Test12= 2.81D-14 1.11D-09 XBig12= 3.65D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 668 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.745 7.095 151.860 -5.752 -12.563 118.101 102.463 5.681 153.521 -7.429 1.681 143.783 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 C C H H N B C C C O O O O C C H H H H H H H H H H H H C N 13 13 1 1 14 11 13 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 14 0.06603 0.08460 0.00068 0.00189 -0.05894 0.04434 -0.00033 0.00004 0.00014 0.00122 0.00619 0.00001 0.00006 0.00102 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00492 -0.00489 0.00004 0.00006 -0.00586 -0.00693 -0.05103 0.05900 74.22796 95.11106 3.03930 8.45136 -19.04409 63.59671 -0.36595 0.04703 0.15937 -0.73853 -3.75454 -0.00359 -0.03636 1.14701 0.00826 -0.00556 -0.01281 -0.03937 -0.00047 -0.00183 -0.00154 -22.00719 -21.83770 0.17288 0.27084 -26.17413 -30.97011 -57.36972 19.06352 26.48638 33.93799 1.08450 3.01565 -6.79540 22.69289 -0.13058 0.01678 0.05687 -0.26353 -1.33971 -0.00128 -0.01297 0.40928 0.00295 -0.00198 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -747.708682 0.777808 0. 0.750441 2.417E-9 2.767E-6 0.2287945 0.2464794 -747.4622025 -747.4612584 -747.529787 9.2135985,-5.8761748,-3.3374237,3.6405803,1.7610736,-3.2508788 C01 [X(C8H14B1N2O4)] 0.0691599 0.4775188 0.0781382 -0.2174581 -0.3593561 -0.1056684 -0.087952 -0.3492784 0.0826514 -0.2186394 0.0927201 0.1285393 -0.213473 -0.1424709 0.0427789 0.0752469 -0.0934498 -0.1350299 0.2683193 0.501945 -0.3382695 0.2284879 -0.1808948 0.0260669 -0.0402638 0.2568969 0.0799396 0.0604867 0.0556188 0.2388981 0.1326036 -0.018023 0.0438864 -0.0247035 0.1180571 0.0201282 0.0580149 0.0261048 0.0317953 -0.026545 0.2129544 -0.1551556 0.1243155 0.3071067 -0.2107522 -0.1705774 -0.2447484 0.0328261 0.0920554 0.0230315 -0.033791 0.0214228 0.212695 0.1618706 0.0412948 0.2402507 0.3318035 -0.224471 0.0768701 -0.0128429 0.0689699 -0.3727028 -0.0497571 0.0181455 -0.1003913 -0.022101 0.7402272 0.3440795 -0.4136323 -0.0489631 1.2289915 0.1842546 -0.5327231 -0.0253539 1.1996115 1.5513255 -0.5167731 0.4502377 -0.1285312 1.1305633 0.4518814 0.6375776 0.3933079 0.9148755 -0.4945834 -0.0991988 0.073503 0.169291 -0.7683511 -0.3137407 0.2169659 -0.1609973 -0.7463617 -0.74342 -0.3953346 0.3921728 -0.2681973 -0.9274043 0.2196133 0.3582272 0.2683334 -0.7949225 -0.6488469 0.2268074 -0.0701739 -0.0397593 -0.8420661 -0.3443571 -0.2253757 -0.3056097 -0.6356677 -1.4665343 0.4158677 -0.4326188 0.2607265 -0.6234294 -0.0728434 -0.4549089 -0.0445821 -0.5870825 0.4060563 0.2343056 -0.0852296 0.2585874 0.6549654 -0.1599165 -0.0510234 -0.1002335 0.2943187 0.7387999 -0.2795677 0.0796919 -0.3193859 0.4432853 -0.0601269 -0.0160126 0.0098726 0.2568182 0.0316646 -0.0387846 0.0622852 -0.0033222 0.0366297 -0.0161763 0.0895569 0.0330915 -0.0404584 -0.0167196 -0.0564679 -0.0251721 -0.0289281 0.0071001 0.0460781 -0.1101778 -0.0388154 -0.0184301 0.0098453 0.0890652 -0.0048217 0.0144855 -0.0285243 0.0394042 0.0322761 0.0094896 0.0530654 -0.0441195 0.021108 -0.0607931 -0.0305172 0.0436984 -0.0487462 -0.0899112 -0.0242758 0.0126865 -0.0122223 0.0342336 -0.0127234 0.0494862 0.030318 0.0506417 0.093002 0.0020581 -0.0562526 -0.0196352 -0.0479805 0.0132424 0.0580746 -0.0863167 0.0581517 0.0266721 0.0198321 0.0623988 -0.0866892 -0.0315159 0.0135396 -0.0812973 -0.2317962 0.001451 -0.0426963 -0.113817 -0.1120086 -0.0861724 -0.0354353 0.0177802 0.0181001 -0.0816206 -0.115105 0.058345 0.0205914 -0.2735875 0.0718329 -0.0000963 0.0399899 0.0184914 0.0296276 -0.0083624 0.0414 0.0213876 0.0387065 0.1328307 -0.0611752 0.0338608 -0.0400221 0.0276839 -0.0119679 0.005247 0.0006976 0.0352549 0.174461 -0.0056747 0.0291699 -0.0597054 0.0527008 -0.0324801 0.031058 -0.012689 0.091584 0.1726722 -0.0836115 0.0099286 -0.0676949 0.0789108 -0.0007227 0.0406192 0.0162146 0.0888876 -0.0168348 0.1947185 -0.0600978 0.2779042 0.307314 -0.03269 -0.0217587 0.0753345 0.0039206 -0.1651376 0.4793191 0.1445865 -0.1458588 -0.5616047 0.2167085 -0.1434037 -0.6153367 -0.1908486 120.463515|19.829338|137.4256745|-13.347927|-10.6977835|118.817116 0.000004746 0.000001691 0.000002772 0.000005730 -0.000000083 -0.000008311 0.000000734 0.000000303 0.000000865 0.000001563 0.000000922 0.000001127 -0.000001821 -0.000003960 0.000004570 -0.000003020 0.000000334 -0.000002559 -0.000003252 0.000003588 -0.000000591 -0.000005859 0.000001886 0.000004806 -0.000002058 -0.000004978 -0.000006044 0.000000926 -0.000007406 -0.000004696 0.000000558 -0.000001359 -0.000004618 0.000000235 0.000004267 0.000004252 0.000003475 0.000000784 0.000004104 0.000002241 0.000001254 0.000000217 -0.000000042 0.000000547 -0.000000676 -0.000000011 -0.000000668 -0.000001045 -0.000000240 -0.000000048 -0.000001159 -0.000000150 -0.000000588 -0.000001868 0.000000397 0.000000251 -0.000000196 -0.000000052 -0.000000500 0.000000110 0.000000033 0.000000157 0.000001097 0.000002636 0.000000548 0.000000932 -0.000000870 -0.000001401 -0.000000452 0.000000466 0.000000853 0.000001188 0.000002547 0.000001924 0.000001930 -0.000001692 0.000000983 0.000000073 -0.000000370 0.000005390 0.000002280 -0.000005952 -0.000004725 -0.000001338 -0.000000895 0.000000036 0.000003228 198.90759999999997 AuxInfo=1/0/N:14,15,7,8,9,10,12,11,13;28,1,2,6,29,5/E:(1,2)(4,5)(6,7)(8,9);/CRV:4.3,5.3,6.1,7.1;1.3,2.3,3.3/rA:29nC3C3HHNBCC3C3O1OO1OCCHHHHHHHHHHHHC3N/rB:;;;s2;s5;;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s6;s6;s7;s7;s1;s2;s1s2s4;s1s3s5;/rC:3.4085,.9377,.3227;2.6806,-1.0334,-.4454;2.7669,.4541,2.3018;3.833,.3292,-1.7575;2.2703,-.9362,.8806;1.5863,-1.8668,1.6993;-.2026,.858,-.5723;-.6932,-.5719,-.5816;-1.2967,1.865,-.3012;-.4645,-1.382,-1.4383;-1.4093,-.8339,.5162;-1.2226,2.7759,.4776;-2.3664,1.6329,-1.0698;-1.9323,-2.1479,.6314;-3.4699,2.506,-.8952;-2.5016,-2.1693,1.5669;-2.587,-2.381,-.2205;-1.1173,-2.8845,.6679;-4.2433,2.1667,-1.5929;-3.8432,2.4596,.138;-3.1862,3.5447,-1.1181;1.3045,-2.928,1.2067;1.3376,-1.5419,2.834;.2543,1.0623,-1.5495;.5606,.9791,.208;3.8308,1.9249,.4834;2.4027,-1.9052,-1.0281;3.39,.1154,-.7885;2.6519,.3264,1.3045; Gaussian 16 26-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 81 C1[X(C8H14BN2O4)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.90759999999997 AuxInfo=1/0/N:14,15,7,8,9,10,12,11,13;28,1,2,6,29,5/E:(1,2)(4,5)(6,7)(8,9);/CRV:4.3,5.3,6.1,7.1;1.3,2.3,3.3/rA:29nC3C3HHNBCC3C3O1OO1OCCHHHHHHHHHHHHC3N/rB:;;;s2;s5;;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s6;s6;s7;s7;s1;s2;s1s2s4;s1s3s5;/rC:3.4085,.9377,.3227;2.6806,-1.0334,-.4454;2.7669,.4541,2.3018;3.833,.3292,-1.7575;2.2703,-.9362,.8806;1.5863,-1.8668,1.6993;-.2026,.858,-.5723;-.6932,-.5719,-.5816;-1.2967,1.865,-.3012;-.4645,-1.382,-1.4383;-1.4093,-.8339,.5162;-1.2226,2.7759,.4776;-2.3664,1.6329,-1.0698;-1.9323,-2.1479,.6314;-3.4699,2.506,-.8952;-2.5016,-2.1693,1.5669;-2.587,-2.381,-.2205;-1.1173,-2.8845,.6679;-4.2433,2.1667,-1.5929;-3.8432,2.4596,.138;-3.1862,3.5447,-1.1181;1.3045,-2.928,1.2067;1.3376,-1.5419,2.834;.2543,1.0623,-1.5495;.5606,.9791,.208;3.8308,1.9249,.4834;2.4027,-1.9052,-1.0281;3.39,.1154,-.7885;2.6519,.3264,1.3045; chk=NN_2COOMe_add1.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 12 12 1 1 14 11 12 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 14 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 1 1 2 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 2 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "NN_2COOMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 750 A 661 A 661 1003 750 57 56 1024.5777829262 29 29 29 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 -0.0192992659 0.000000 2.237240 0.000000 2.135984 3.125267 0.000000 2.208605 2.215059 4.198870 0.000000 2.262381 1.391396 2.049265 3.317068 0.000000 3.616782 2.547941 2.672723 4.671222 1.415735 0.000000 3.721225 3.450561 4.152332 4.239186 3.383093 3.973084 0.000000 4.463249 3.407926 4.619412 4.762508 3.324587 3.475000 1.511741 0.000000 4.836070 4.923432 5.027792 5.549196 4.686833 5.122500 1.511477 2.526124 0.000000 4.845814 3.316410 5.272662 4.636654 3.613095 3.779563 2.415784 1.201021 3.539584 0.000000 5.136853 4.206167 4.720990 5.831376 3.699001 3.382350 2.345978 1.336692 2.822197 2.239036 0.000000 4.984934 5.531484 4.963296 6.044941 5.112927 5.562109 2.412672 3.551022 1.200692 4.640399 3.614786 0.000000 5.980936 5.742056 6.253625 6.372259 5.648274 5.961533 2.351576 2.810535 1.337508 3.583710 3.084888 2.238084 0.000000 6.175744 4.866192 5.625139 6.714280 4.380799 3.687727 3.670999 2.343197 4.168594 2.650414 1.418943 4.977040 4.168612 0.000000 7.159242 7.110410 7.302625 7.669083 6.924695 7.170616 3.673578 4.157117 2.342344 4.944089 4.170448 2.647217 1.417889 5.133570 0.000000 6.791957 5.674046 5.931176 7.577734 4.976181 4.101187 4.361917 3.230834 4.606196 3.714982 2.019989 5.222735 4.628955 1.095359 5.371913 0.000000 6.874206 5.441877 6.562262 7.136148 5.185814 4.622341 4.037350 2.643816 4.438453 2.643163 2.079213 5.379781 4.108711 1.099412 5.011696 1.801892 0.000000 5.933932 4.369206 5.376131 6.380947 3.913666 3.067375 4.047415 2.662623 4.850728 2.668296 2.076908 5.664602 4.998741 1.099148 6.085700 1.798961 1.789635 0.000000 7.983061 7.713429 8.200255 8.284321 7.627072 7.816118 4.368189 4.596241 3.231419 5.186172 4.634989 3.712518 2.020199 5.376269 1.095498 5.640796 5.030716 6.355941 0.000000 7.411919 7.422980 7.238557 8.188750 7.032559 7.115782 4.040209 4.430573 2.651607 5.353327 4.112604 2.661353 2.079170 5.012389 1.099521 5.026710 5.013724 6.022535 1.800581 0.000000 7.236117 7.471933 7.529029 7.747067 7.337946 7.745852 4.051845 4.842364 2.656832 5.637548 4.999966 2.644428 2.080619 6.085913 1.099556 6.350343 6.023101 6.986027 1.800468 1.785184 0.000000 4.489097 2.865745 3.843982 5.078322 2.237473 1.203388 4.446406 3.569377 5.658011 3.537720 3.496747 6.281111 6.281752 3.378800 7.532692 3.897725 4.180925 2.481423 8.035674 7.527762 8.213802 0.000000 4.091881 3.580033 2.511927 5.550686 2.247806 1.206202 4.442451 4.090475 5.326927 4.639584 3.663249 5.545335 6.248139 3.988853 7.307858 4.091344 5.043489 3.538585 8.031081 7.079638 7.871298 2.137890 0.000000 3.670077 3.390829 4.638495 3.658933 3.736754 4.572625 1.097907 2.122545 2.146711 2.550217 3.260449 3.037585 2.724706 4.454556 4.047506 5.267877 4.657876 4.730314 4.631405 4.646472 4.264408 4.962089 5.212571 0.000000 2.850447 2.995203 3.086629 3.872216 2.653983 3.372748 1.098243 2.145038 2.119832 3.055454 2.694939 2.545782 3.260019 4.021446 4.448993 4.597437 4.624003 4.237312 5.266039 4.646532 4.730655 4.100786 3.722276 1.785931 0.000000 1.085659 3.307147 2.569416 2.750992 3.283121 4.570951 4.303610 5.275847 5.187468 5.751297 5.922037 5.124512 6.395507 7.058474 7.452372 7.618093 7.760403 6.902764 8.340244 7.700291 7.377386 5.518682 4.874398 4.203304 3.415276 0.000000 3.304364 1.084834 4.097262 2.751457 2.144680 2.847299 3.824996 3.400224 5.331807 2.943188 4.250188 6.109201 5.938363 4.648069 7.345970 5.554830 5.076967 4.028120 7.814577 7.708552 7.806663 2.691951 4.022761 3.700439 3.638725 4.358213 0.000000 1.382580 1.393120 3.170719 1.086674 2.268401 3.656816 3.674931 4.145810 5.026297 4.185832 5.063310 5.473331 5.959713 5.955269 7.265295 6.743824 6.502253 5.606835 7.944907 7.659799 7.423904 4.194353 4.481277 3.362755 3.121595 2.255322 2.261653 0.000000 1.382021 2.216245 1.012077 3.281872 1.385420 2.470140 3.457337 3.943821 4.531730 4.489164 4.296610 4.657828 5.703267 5.252543 6.860415 5.731980 6.091053 4.992173 7.702255 6.935196 7.092887 3.523612 2.749035 3.799341 2.449819 2.149239 3.237742 2.229344 0.000000 C8H14BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.90759999999997 AuxInfo=1/0/N:14,15,7,8,9,10,12,11,13;28,1,2,6,29,5/E:(1,2)(4,5)(6,7)(8,9);/CRV:4.3,5.3,6.1,7.1;1.3,2.3,3.3/rA:29nC3C3HHNBCC3C3O1OO1OCCHHHHHHHHHHHHC3N/rB:;;;s2;s5;;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s6;s6;s7;s7;s1;s2;s1s2s4;s1s3s5;/rC:2.8461,1.9248,.0766;2.7437,-.0743,-.9225;2.7638,1.0142,2.007;3.0982,1.7608,-2.1114;2.5574,-.2895,.4394;2.3969,-1.4954,1.1637;-.5989,.5989,-.3933;-.5456,-.8996,-.5862;-1.9154,1.0841,.1688;-.1942,-1.4616,-1.5877;-.9248,-1.534,.5276;-2.0372,1.8614,1.0758;-2.9478,.5568,-.4984;-.9211,-2.9522,.4799;-4.242,.9263,-.0522;-1.2781,-3.2917,1.4582;-1.5857,-3.3153,-.3171;.0953,-3.3284,.2968;-4.9518,.4034,-.7025;-4.3931,.6261,.9947;-4.3865,2.0136,-.1286;2.4296,-2.5213,.5355;2.2462,-1.4187,2.358;-.4172,1.0693,-1.3686;.1928,.9078,.3022;2.9124,2.9731,.351;2.6975,-.9143,-1.6075;2.9312,1.2877,-1.1475;2.5336,.967,1.0226; 0.8447155 0.3879324 0.3186361 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 747 747 747 747 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -748.162595437817 -748.256794768771 -0.094199330955 -748.548172359163 -0.291377590391 -748.548876134730 -0.000703775567 -748.548944912148 -0.000068777418 -748.548965490428 -0.000020578280 -748.548966613398 -0.000001122970 -748.548966865609 -0.000000252210 -748.548966907614 -0.000000042005 -748.548966926974 -0.000000019361 -748.548966935138 -0.000000008164 -748.548966937650 -0.000000002512 -748.548966938308 -0.000000000658 -748.548966938420 -0.000000000112 -748.548966938449 -0.000000000029 -748.548966938460 -0.000000000011 -748.548966938 16 0.7772 7.449537261019e+02 -3.799318218070e+03 1.281257041369e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571722858 LenY= 1571159608 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7772 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 C C H H N B C C C O O O O C C H H H H H H H H H H H H C N 13 13 1 1 14 11 13 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 14 0.02052 0.03017 0.00097 0.00180 -0.03781 0.01461 -0.00030 -0.00006 0.00009 0.00089 0.00459 0.00001 0.00003 0.00074 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00543 -0.00535 0.00003 0.00003 -0.00599 -0.00693 -0.02768 0.03176 23.06317 33.92097 4.34028 8.05512 -12.21800 20.96113 -0.34004 -0.06429 0.10006 -0.53886 -2.78073 -0.00436 -0.01575 0.83521 0.00739 -0.06791 -0.04013 -0.10605 0.00082 -0.00179 -0.00148 -24.27321 -23.90722 0.11209 0.11881 -26.78193 -30.99095 -31.12017 10.26083 8.22951 12.10385 1.54872 2.87427 -4.35969 7.47945 -0.12133 -0.02294 0.03570 -0.19228 -0.99223 -0.00156 -0.00562 0.29802 0.00264 -0.02423 -0.01432 -0.03784 0.00029 -0.00064 -0.00053 -8.66128 -8.53069 0.03999 0.04239 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0.000794 -0.000012 0.000002 -0.000019 0.011876 -0.002066 -0.000264 -0.000216 0.014846 0.031756 0.006598 0.003941 -0.127 -0.055 0.9904 0.087 0.994 0.0663 0.9881 -0.0946 0.1214 -0.2308 -0.2182 0.4489 -30.964 -29.28 60.245 -11.049 -10.448 21.497 -10.329 -9.767 20.095 1 C 13 -0.1527 -0.6492 0.7452 0.0257 0.7511 0.6596 0.9879 -0.1199 0.098 -0.2672 -0.2555 0.5227 -35.855 -34.286 70.14 -12.794 -12.234 25.028 -11.96 -11.436 23.396 2 C 13 0.206 0.9751 -0.0819 0.9768 -0.2099 -0.0423 0.0584 0.0713 0.9957 -0.0157 -0.0091 0.0248 -8.376 -4.854 13.231 -2.989 -1.732 4.721 -2.794 -1.619 4.413 3 H 1 0.9848 -0.1176 0.1278 -0.1701 -0.5048 0.8463 0.035 0.8552 0.5172 -0.0063 -0.0017 0.0081 -3.378 -0.921 4.299 -1.205 -0.329 1.534 -1.127 -0.307 1.434 4 H 1 0.9732 0.084 0.2143 -0.2054 -0.1029 0.9733 -0.1038 0.9911 0.0828 -0.08 0.0356 0.0444 -3.085 1.373 1.712 -1.101 0.49 0.611 -1.029 0.458 0.571 5 N 14 -0.0614 0.6135 0.7873 0.1116 0.7881 -0.6054 0.9919 -0.0507 0.1168 -0.1013 -0.0953 0.1966 -17.347 -16.311 33.658 -6.19 -5.82 12.01 -5.786 -5.441 11.227 6 B 11 -0.0868 0.1266 0.9882 0.1574 0.9812 -0.1118 0.9837 -0.1458 0.1051 -0.0028 -0.0015 0.0043 -0.369 -0.202 0.572 -0.132 -0.072 0.204 -0.123 -0.067 0.191 7 C 13 -0.3106 0.8129 0.4927 -0.1092 -0.5454 0.831 0.9442 0.2043 0.2582 -0.0032 -0.0019 0.0051 -0.429 -0.254 0.683 -0.153 -0.091 0.244 -0.143 -0.085 0.228 8 C 13 0.0082 0.0841 0.9964 0.203 0.9756 -0.084 0.9791 -0.203 0.009 -0.0013 -0.001 0.0022 -0.169 -0.129 0.298 -0.06 -0.046 0.106 -0.056 -0.043 0.099 9 C 13 0.6821 -0.6514 -0.3324 0.5114 0.0999 0.8535 0.5227 0.7521 -0.4013 -0.0055 -1.0E-4 0.0057 0.4 0.009 -0.409 0.143 0.003 -0.146 0.134 0.003 -0.136 10 O 17 -0.265 0.8873 0.3775 -0.2869 -0.4463 0.8476 0.9206 0.1163 0.3728 -0.0109 -0.0097 0.0206 0.787 0.705 -1.492 0.281 0.252 -0.532 0.262 0.235 -0.498 11 O 17 0.26 0.4024 0.8778 0.186 0.8712 -0.4544 0.9475 -0.2814 -0.1517 -0.0011 -8.0E-4 0.0018 0.078 0.054 -0.132 0.028 0.019 -0.047 0.026 0.018 -0.044 12 O 17 -0.1624 -0.238 0.9576 0.0529 0.967 0.2493 0.9853 -0.0911 0.1444 -8.0E-4 -7.0E-4 0.0014 0.054 0.048 -0.103 0.019 0.017 -0.037 0.018 0.016 -0.034 13 O 17 -0.046 -0.0289 0.9985 -0.3752 0.9269 0.0095 0.9258 0.3742 0.0535 -0.0023 -8.0E-4 0.0032 -0.313 -0.112 0.426 -0.112 -0.04 0.152 -0.104 -0.038 0.142 14 C 13 -0.0226 0.1862 0.9823 0.1343 0.9742 -0.1816 0.9907 -0.1278 0.047 -4.0E-4 -4.0E-4 8.0E-4 -0.057 -0.051 0.108 -0.02 -0.018 0.038 -0.019 -0.017 0.036 15 C 13 -0.3237 0.6864 0.6512 0.518 -0.4474 0.729 0.7917 0.5734 -0.2107 -0.0012 -0.0011 0.0023 -0.656 -0.586 1.241 -0.234 -0.209 0.443 -0.219 -0.195 0.414 16 H 1 -0.125 -0.1885 0.9741 -0.5989 0.7971 0.0774 0.791 0.5737 0.2125 -0.001 -9.0E-4 0.0019 -0.514 -0.501 1.016 -0.184 -0.179 0.362 -0.172 -0.167 0.339 17 H 1 -0.2028 -0.018 0.9791 0.7109 -0.6903 0.1345 0.6734 0.7233 0.1528 -0.0025 -0.0023 0.0048 -1.353 -1.229 2.582 -0.483 -0.439 0.921 -0.451 -0.41 0.861 18 H 1 -0.1151 0.2325 0.9658 0.0792 0.9713 -0.2244 0.9902 -0.0506 0.1302 -3.0E-4 -3.0E-4 6.0E-4 -0.169 -0.155 0.324 -0.06 -0.055 0.116 -0.056 -0.052 0.108 19 H 1 0.1127 0.1826 0.9767 0.0704 0.979 -0.1911 0.9911 -0.0903 -0.0975 -4.0E-4 -4.0E-4 8.0E-4 -0.212 -0.19 0.402 -0.076 -0.068 0.143 -0.071 -0.063 0.134 20 H 1 -0.0152 0.1549 0.9878 0.2511 0.9568 -0.1462 0.9678 -0.2459 0.0535 -4.0E-4 -3.0E-4 7.0E-4 -0.195 -0.176 0.371 -0.07 -0.063 0.132 -0.065 -0.059 0.124 21 H 1 -0.1356 -0.4032 0.905 0.9905 -0.0745 0.1153 0.021 0.9121 0.4095 -0.0159 -3.0E-4 0.0162 -8.496 -0.167 8.663 -3.032 -0.06 3.091 -2.834 -0.056 2.89 22 H 1 0.0418 0.997 0.0652 0.9924 -0.0489 0.1125 -0.1153 -0.06 0.9915 -0.0165 -1.0E-4 0.0166 -8.83 -0.048 8.878 -3.151 -0.017 3.168 -2.945 -0.016 2.961 23 H 1 -0.446 -0.3181 0.8366 0.0807 0.9166 0.3915 0.8914 -0.2421 0.3831 -0.0027 -0.0016 0.0043 -1.434 -0.862 2.295 -0.512 -0.308 0.819 -0.478 -0.287 0.766 24 H 1 0.0064 0.1016 0.9948 0.1272 0.9867 -0.1016 0.9919 -0.1272 0.0066 -0.0042 -0.0022 0.0064 -2.256 -1.156 3.413 -0.805 -0.413 1.218 -0.753 -0.386 1.138 25 H 1 -0.1657 -0.2442 0.9555 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON04 GRUFOR 2025-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-748.5489669 S2=0.777241 S2-1=0. 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