Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 47 48 242 (5D, 7F) def2SVP 69 69 C1[X(C8H12BN2O2)] C1[X(C8H12BN2O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 166.90879999999999 0 2 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,17,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HHC3HC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s14;s17;s17;s19;s19;s20;s22;s22;s22;/rC:-.2483,-1.1776,-.0001;1.1202,-1.1352,-.0001;1.1202,1.1352,.0001;-.2484,1.1776,-.0001;-.8134,-2.1087,0;1.6729,-2.0797,.0002;1.6729,2.0797,0;-.8134,2.1087,-.0003;-1.0004,0,-.0001;1.8493,0,.0001;-2.4269,0,.0001;-2.9946,1.0617,.0003;-2.9945,-1.0618,.0001;-2.088,-1.9716,-3.9853;-1.3293,-2.6998,-4.1825;-3.0709,-2.2882,-3.7048;-1.8085,-.6496,-4.0895;-2.5672,.0786,-3.8924;-.3939,-.194,-4.4931;.6202,-1.1672,-4.7566;-.1273,1.0319,-4.5919;1.8374,-.5048,-5.1093;1.6789,.0908,-5.984;2.1484,.1239,-4.3013;2.5958,-1.2334,-5.3066; /usr/local/CompChem/Gaussian/g16/g16 Output=pyrazine_BH2_a_COOMe.log chk=pyrazine_BH2_a_COOMe.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 12 12 12 12 1 1 1 1 14 14 11 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 2 2 3 1 1 0 1 1 0 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 4 9 11 11 11 12 13 14 14 14 17 17 19 19 20 22 22 22 2 5 9 6 10 4 7 10 8 9 11 12 13 18 18 16 15 16 17 18 19 20 21 22 23 24 25 1.3693 1.0891 1.3973 1.0943 1.3491 1.3693 1.0943 1.3491 1.0891 1.3973 1.4265 1.204 1.204 3.8958 4.0376 3.9035 1.07 1.07 1.3552 1.07 1.54 1.43 1.2584 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 13 11 15 15 16 13 14 14 18 11 12 17 17 20 19 20 20 20 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 13 14 14 14 16 17 17 17 18 18 19 19 19 20 22 22 22 22 22 22 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 18 13 18 16 16 17 17 14 18 19 19 17 17 20 21 21 22 23 24 25 24 25 25 123.0288 120.7883 116.1829 118.5588 124.4843 116.9569 118.5578 124.4847 116.9575 123.026 120.7885 116.1855 114.8719 122.563 122.5652 114.5824 118.1316 118.1314 92.0566 123.737 90.0466 106.6362 119.8865 120.2269 119.8865 97.9222 120.2269 119.8865 119.8865 98.328 114.7356 119.8865 120.2269 119.8865 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 4 9 12 18 9 13 11 15 17 15 15 16 16 14 14 19 19 14 14 18 18 17 21 19 19 19 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 20 20 20 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 11 13 13 13 18 18 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 22 22 22 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 18 12 13 18 16 16 16 17 17 14 13 13 18 19 18 19 11 12 11 12 20 21 20 21 22 22 23 24 25 -0.0084 -179.9842 179.9823 0.0065 0.0059 -179.989 179.9972 0.0022 -0.0125 -179.9886 0.0032 179.9985 -179.9896 0.0056 0.0064 -179.9865 -0.0115 179.9834 179.9841 -0.021 179.9917 -0.0061 -91.1591 -0.0028 179.9994 88.8464 -82.1398 97.8625 10.2173 43.7459 -74.4072 39.3838 110.8889 -69.1111 180.0 0.0 0.0 180.0 79.0759 84.9471 -100.9241 -95.0529 0.0 180.0 180.0 0.0 180.0 0.0 -59.9863 60.0137 -179.9863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 255 A 242 A 409 255 722.5397676907 25 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 49 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00096 0.00191 0.00264 0.00607 0.00994 0.01417 0.01604 0.01656 0.01958 0.02044 0.02100 0.02146 0.02268 0.02417 0.02441 0.02502 0.02611 0.02752 0.03218 0.04242 0.05384 0.08435 0.10535 0.10773 0.12290 0.14556 0.15163 0.15705 0.15965 0.15999 0.16021 0.16032 0.16134 0.16566 0.17673 0.21873 0.22184 0.22301 0.22902 0.23883 0.24417 0.25345 0.27360 0.28822 0.32330 0.34298 0.34329 0.34417 0.34919 0.34924 0.36327 0.36955 0.37273 0.37285 0.37584 0.40160 0.41586 0.43273 0.44213 0.46841 0.49083 0.50991 0.52531 0.52919 0.54845 0.61347 0.72799 0.86540 -4.26129776e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.58481 2.05739 2.63758 2.06749 2.55235 2.58519 2.06667 2.55038 2.05687 2.63561 2.69460 2.27416 2.27653 6.04566 6.97691 7.55678 2.06449 2.06460 2.51912 2.06534 2.81135 2.52129 2.27992 2.68657 2.07652 2.07927 2.07072 2.14679 2.10751 2.02851 2.07003 2.17067 2.04241 2.06988 2.17084 2.04233 2.14547 2.10815 2.02891 2.00759 2.13644 2.13847 2.00073 2.06370 2.06002 1.54243 2.15946 1.34702 2.00302 2.06021 2.11007 2.11291 1.45955 2.12741 2.17037 1.98536 1.84863 2.11311 1.97387 2.14889 2.16043 2.03946 1.93221 1.92506 1.85128 1.90790 1.92590 1.92107 -0.00587 3.12255 -3.11715 0.01126 -0.03879 3.06411 3.13114 -0.04914 0.02073 -3.13385 0.01811 3.11925 -3.10564 -0.00450 -0.02412 3.13506 0.03566 -3.06719 3.13939 0.03654 -3.12458 0.02261 -1.27831 -0.02457 3.12263 1.82170 -1.09586 2.05167 0.32020 0.50122 -1.58007 0.43289 2.28337 -0.85839 -3.14048 -0.00992 0.00128 3.13185 1.79127 1.99027 -1.34038 -1.14138 0.08653 -3.05698 -3.06529 0.07438 -3.11920 0.02433 -0.87360 1.24033 -2.96305 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00087 -0.00203 -0.00261 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00026 -0.00005 0.00035 -0.00003 0.00001 -0.00002 0.00001 0.00004 0.00002 -0.00005 0.00003 -0.00043 -0.00019 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00015 0.00004 0.00016 -0.00003 -0.00003 0.00002 0.00001 0.00006 0.00004 0.00000 0.00003 -0.00005 -0.00017 -0.00007 -0.00019 0.00001 -0.00002 -0.00056 0.00014 0.00011 -0.00044 -0.00057 -0.00061 -0.00008 0.00055 0.00065 0.00050 -0.00051 -0.00051 0.00002 -0.00001 0.00003 0.00000 -0.00050 -0.00062 -0.00048 -0.00060 0.00017 0.00015 0.00014 0.00012 -0.00003 -0.00001 -0.00036 -0.00034 -0.00035 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00003 -0.00012 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00009 -0.00002 -0.00010 0.00010 -0.00001 0.00001 0.00001 -0.00008 0.00000 0.00000 -0.00000 -0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00007 -0.00002 -0.00010 0.00001 0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00002 -0.00004 0.00002 0.00010 0.00001 0.00009 0.00002 0.00002 0.00009 -0.00007 -0.00006 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00007 0.00005 0.00006 0.00004 -0.00008 -0.00006 -0.00006 -0.00005 -0.00007 -0.00008 0.00010 0.00008 0.00009 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00095 -0.00206 -0.00274 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00034 -0.00008 0.00025 0.00007 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00005 0.00003 -0.00048 -0.00023 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00008 0.00003 0.00007 -0.00002 -0.00002 0.00006 0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00008 -0.00006 -0.00010 0.00003 0.00000 -0.00047 0.00007 0.00004 -0.00043 -0.00059 -0.00062 -0.00005 0.00056 0.00065 0.00051 -0.00049 -0.00052 0.00001 -0.00001 0.00003 0.00002 -0.00044 -0.00057 -0.00042 -0.00056 0.00009 0.00008 0.00008 0.00007 -0.00009 -0.00009 -0.00026 -0.00026 -0.00026 2.58483 2.05739 2.63757 2.06750 2.55233 2.58518 2.06667 2.55039 2.05687 2.63562 2.69458 2.27416 2.27653 6.04472 6.97485 7.55404 2.06449 2.06459 2.51913 2.06535 2.81135 2.52132 2.27992 2.68655 2.07652 2.07926 2.07073 2.14678 2.10751 2.02852 2.07001 2.17067 2.04243 2.06989 2.17084 2.04233 2.14548 2.10816 2.02889 2.00759 2.13646 2.13846 2.00073 2.06373 2.06006 1.54278 2.15938 1.34727 2.00309 2.06020 2.11006 2.11293 1.45951 2.12743 2.17032 1.98539 1.84815 2.11288 1.97387 2.14891 2.16040 2.03945 1.93223 1.92510 1.85129 1.90787 1.92588 1.92105 -0.00586 3.12255 -3.11716 0.01125 -0.03875 3.06419 3.13117 -0.04908 0.02071 -3.13387 0.01817 3.11928 -3.10561 -0.00450 -0.02410 3.13505 0.03562 -3.06727 3.13934 0.03644 -3.12455 0.02261 -1.27878 -0.02449 3.12267 1.82127 -1.09645 2.05104 0.32015 0.50178 -1.57942 0.43341 2.28288 -0.85890 -3.14047 -0.00992 0.00131 3.13187 1.79083 1.98970 -1.34080 -1.14193 0.08662 -3.05690 -3.06521 0.07445 -3.11929 0.02424 -0.87386 1.24007 -2.96331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001614 0.000590 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.743826e-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 1 1 1 2 2 3 3 3 4 4 9 11 11 11 12 13 14 14 14 17 17 19 19 20 22 22 22 2 5 9 6 10 4 7 10 8 9 11 12 13 18 18 16 15 16 17 18 19 20 21 22 23 24 25 1.3678 1.0887 1.3957 1.0941 1.3506 1.368 1.0936 1.3496 1.0884 1.3947 1.4259 1.2034 1.2047 3.1992 3.692 3.9989 1.0925 1.0925 1.3331 1.0929 1.4877 1.3342 1.2065 1.4217 1.0988 1.1003 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 13 11 15 15 16 13 14 14 18 11 12 17 17 20 19 20 20 20 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 13 14 14 14 16 17 17 17 18 18 19 19 19 20 22 22 22 22 22 22 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 18 13 18 16 16 17 17 14 18 19 19 17 17 20 21 21 22 23 24 25 24 25 25 123.0019 120.7517 116.2253 118.6041 124.3704 117.0215 118.5954 124.3801 117.0171 122.9263 120.7882 116.2478 115.0266 122.4092 122.5254 114.6331 118.241 118.0303 88.3748 123.7278 77.1786 114.7647 118.0411 120.8983 121.0606 83.626 121.8914 124.3532 113.7528 105.9189 121.0723 113.0943 123.1222 123.7834 116.8526 110.7075 110.2977 106.0707 109.3145 110.3458 110.0692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 5 5 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 4 9 12 18 9 13 11 15 17 15 15 16 16 14 14 19 19 14 14 18 18 17 21 19 19 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 20 20 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 11 13 13 13 18 18 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 22 22 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 18 12 13 18 16 16 16 17 17 14 13 13 18 19 18 19 11 12 11 12 20 21 20 21 22 22 23 24 -0.3361 178.9087 -178.5995 0.6453 -2.2224 175.5608 179.401 -2.8158 1.1878 -179.5564 1.0375 178.7196 -177.9401 -0.2579 -1.3822 179.6255 2.0431 -175.7373 179.874 2.0936 -179.0251 1.2957 -73.2417 -1.4075 178.9133 104.3759 -62.788 117.5518 18.3464 28.7176 -90.5314 24.803 130.8276 -49.182 -179.9364 -0.5682 0.0734 179.4417 102.6322 114.0341 -76.7979 -65.396 4.9578 -175.1522 -175.6282 4.2618 -178.7168 1.3941 -50.0536 71.0658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0114212978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.000000 1.367822 0.000000 2.687249 2.272709 0.000000 2.353793 2.687021 1.368025 0.000000 1.088724 2.162977 3.775896 3.332383 0.000000 2.121516 1.094070 3.264259 3.781077 2.485064 0.000000 3.780869 3.264015 1.093634 2.121244 4.869488 4.161588 0.000000 3.332493 3.775276 2.162166 1.088449 4.214545 4.869285 2.483594 0.000000 1.395749 2.402374 2.402077 1.394706 2.115762 3.384162 3.383185 2.114868 0.000000 2.404390 1.350645 1.349602 2.403757 3.395346 2.089005 2.087678 3.393700 2.845277 0.000000 2.472798 3.718696 3.719351 2.473263 2.651383 4.591092 4.591410 2.652700 1.425919 4.269430 0.000000 3.540771 4.660647 4.112185 2.747833 3.844368 5.621507 4.773263 2.419565 2.259524 4.953852 1.203431 0.000000 2.742644 4.106733 4.658981 3.540114 2.412295 4.767362 5.620062 3.846262 2.258104 4.950300 1.204690 2.123554 0.000000 3.793806 4.347820 5.605620 5.228029 3.399614 4.422162 6.516757 5.886089 4.301177 5.258899 4.407157 5.282674 4.026733 0.000000 3.998104 4.237076 5.739252 5.610600 3.634366 4.066287 6.630630 6.392762 4.773234 5.153499 5.136648 6.090290 4.804680 1.092483 0.000000 4.370889 5.118011 6.430424 5.896998 3.760667 5.174220 7.383253 6.490218 4.815707 6.133143 4.634460 5.489730 3.998875 1.092537 1.873331 0.000000 3.395029 3.998613 4.739092 4.266255 3.338086 4.379458 5.569143 4.797546 3.531319 4.663600 3.653433 4.357833 3.598741 1.333059 2.113357 2.115075 0.000000 3.712439 4.556409 4.968826 4.221921 3.657949 5.103202 5.763955 4.532674 3.465477 5.159160 3.199226 3.692020 3.158447 2.123904 3.096426 2.474165 1.092929 0.000000 3.306840 3.465412 3.816934 3.682505 3.677679 3.935049 4.490199 4.259836 3.416508 3.747549 4.001093 4.605643 4.337381 2.495697 2.749008 3.488590 1.487702 2.172001 0.000000 3.689503 3.413339 4.163323 4.412608 4.025008 3.546772 4.793275 5.157819 4.201403 3.687200 5.017029 5.753673 5.270372 2.768007 2.466507 3.860123 2.355952 3.311178 1.334208 0.000000 3.585180 3.734131 3.326644 3.138354 4.198132 4.441327 3.800928 3.488354 3.274132 3.650099 3.869063 4.195384 4.503588 3.585187 3.946960 4.483922 2.372846 2.588277 1.206481 2.241845 0.000000 4.328212 3.659964 3.963325 4.593782 4.906436 3.792800 4.314207 5.312763 4.779687 3.447718 5.815724 6.447383 6.275072 4.188134 3.804744 5.280594 3.674957 4.511976 2.348367 1.421673 2.660676 0.000000 5.029978 4.478660 4.291019 4.854440 5.672921 4.770551 4.442492 5.382276 5.218695 4.079450 6.157537 6.610539 6.723719 4.722605 4.496004 5.791985 4.005607 4.679379 2.593113 2.081680 2.530404 1.098845 0.000000 3.820615 2.940003 3.067251 3.920588 4.563801 3.169164 3.382069 4.706220 4.275996 2.464298 5.483304 6.116217 6.054469 4.656660 4.325934 5.728702 4.074618 4.831464 2.733797 2.077763 2.816047 1.100300 1.793857 0.000000 5.041491 4.241742 4.840011 5.569186 5.510002 4.101100 5.173071 6.347046 5.683366 4.110282 6.741008 7.450523 7.098952 4.608088 3.987399 5.677488 4.371635 5.314488 3.226545 2.020986 3.712940 1.095780 1.801523 1.799687 0.000000 C8H12BN2O2(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 0 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,17,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HHC3HC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s14;s17;s17;s19;s19;s20;s22;s22;s22;/rC:-1.1881,.6198,-1.1932;-1.0636,-.6983,-1.5367;-2.0228,-1.3671,.4121;-2.1781,-.0728,.8269;-.8476,1.4336,-1.8312;-.606,-.948,-2.4986;-2.3615,-2.172,1.0705;-2.609,.192,1.7907;-1.7384,.9881,.0355;-1.4567,-1.7296,-.7581;-1.8005,2.3452,.469;-2.2749,2.5763,1.5505;-1.3796,3.1962,-.2726;2.3779,1.8682,-.8489;2.7624,1.1223,-1.5485;2.5251,2.9233,-1.0909;1.748,1.4997,.2667;1.3561,2.2319,.9772;1.4972,.0876,.6619;2.0605,-.7952,-.1649;.8513,-.2204,1.6333;1.8473,-2.171,.1226;2.0745,-2.3877,1.1756;.8036,-2.4479,-.0889;2.5246,-2.7269,-.5355; 1.0291228 0.7312840 0.5685160 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= 252 252 252 252 252 MxSgAt= 25 MxSgA2= 25. 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= 254 254 254 254 254 MxSgAt= 25 MxSgA2= 25. 1 0.7849 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 C C C C H H H H N N B H H C H H C H C O O C H H H 13 13 13 13 1 1 1 1 14 14 11 1 1 13 1 1 13 1 13 17 17 13 1 1 1 0.05607 -0.04697 -0.04679 0.05651 -0.00502 0.00135 0.00133 -0.00506 -0.01349 0.11985 0.03066 -0.00333 -0.00332 0.00017 -0.00000 -0.00000 0.00026 0.00006 0.00005 0.00001 0.00004 -0.00000 -0.00000 -0.00000 0.00000 63.03329 -52.79790 -52.60552 63.52670 -22.41646 6.02937 5.93229 -22.61525 -4.35747 38.72382 43.98306 -14.88131 -14.84717 0.19333 -0.01323 -0.01430 0.29230 0.27824 0.05527 -0.00787 -0.02720 -0.00467 -0.00073 -0.00894 0.00095 22.49184 -18.83960 -18.77096 22.66791 -7.99875 2.15143 2.11679 -8.06968 -1.55485 13.81762 15.69425 -5.31002 -5.29784 0.06899 -0.00472 -0.00510 0.10430 0.09928 0.01972 -0.00281 -0.00971 -0.00167 -0.00026 -0.00319 0.00034 21.02564 -17.61148 -17.54731 21.19023 -7.47733 2.01118 1.97880 -7.54363 -1.45349 12.91688 14.67117 -4.96387 -4.95248 0.06449 -0.00441 -0.00477 0.09750 0.09281 0.01844 -0.00262 -0.00907 -0.00156 -0.00024 -0.00298 0.00032 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 0.351944 -0.136673 -0.134984 0.355198 -0.003879 -0.006645 -0.006673 -0.004025 0.209193 0.857618 0.118456 -0.003045 -0.002977 0.002546 0.001434 0.001019 0.002537 0.002235 0.002334 0.001836 0.002072 0.001242 0.000886 0.001599 0.000869 -0.181147 0.080973 0.068166 -0.185387 -0.000379 0.007150 0.004537 -0.017583 -0.107938 -0.436696 -0.053886 -0.004786 0.005685 -0.001101 -0.000793 -0.000121 -0.001131 -0.000944 -0.001088 -0.000822 -0.001097 -0.000450 -0.000350 -0.000450 -0.000297 -0.170797 0.055700 0.066818 -0.169811 0.004259 -0.000504 0.002136 0.021608 -0.101255 -0.420922 -0.064570 0.007832 -0.002708 -0.001445 -0.000642 -0.000898 -0.001406 -0.001291 -0.001247 -0.001014 -0.000975 -0.000792 -0.000536 -0.001149 -0.000572 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 -0.019648 0.009713 0.005666 -0.020901 0.003386 0.000772 -0.000133 -0.002408 -0.011265 -0.048063 -0.007046 -0.001539 0.001966 0.001244 0.000624 0.001296 0.000625 0.001207 -0.000143 -0.000332 -0.000261 -0.000651 -0.000432 -0.001112 -0.000574 0.072699 -0.027237 -0.027517 0.073722 -0.002060 -0.000938 -0.001059 -0.003115 0.043403 0.178516 0.025633 -0.001063 -0.000515 -0.000550 -0.000947 -0.000669 -0.000084 0.000879 0.000374 -0.000272 0.001081 -0.000043 0.000134 0.000246 -0.000260 -0.006479 -0.009759 0.016376 -0.000806 -0.023634 -0.001822 0.003981 0.013737 -0.001855 -0.005001 0.002219 0.010902 -0.011877 -0.000122 -0.000127 -0.000339 0.000225 0.000400 0.000003 0.000091 -0.000042 0.000041 -0.000025 -0.000027 0.000112 -0.0598 0.7598 0.6474 -0.1271 -0.6491 0.75 0.9901 -0.0374 0.1354 -0.1851 -0.1775 0.3626 -24.841 -23.82 48.661 -8.864 -8.499 17.363 -8.286 -7.945 16.232 1 C 13 0.9901 -0.0374 0.1354 -0.1108 0.3844 0.9165 0.0863 0.9224 -0.3764 -0.1408 0.0549 0.0859 -18.889 7.367 11.522 -6.74 2.629 4.111 -6.301 2.457 3.843 2 C 13 0.9901 -0.0378 0.1354 0.1199 0.7295 -0.6734 -0.0733 0.683 0.7268 -0.139 0.054 0.085 -18.648 7.244 11.404 -6.654 2.585 4.069 -6.22 2.416 3.804 3 C 13 0.075 0.9569 -0.2804 -0.1198 0.2878 0.9502 0.99 -0.0377 0.1362 -0.1868 -0.1793 0.3661 -25.065 -24.067 49.132 -8.944 -8.588 17.532 -8.361 -8.028 16.389 4 C 13 -0.0634 0.7427 0.6666 0.9901 -0.0372 0.1357 -0.1256 -0.6686 0.733 -0.0219 -0.0043 0.0262 -11.674 -2.288 13.962 -4.165 -0.817 4.982 -3.894 -0.763 4.657 5 H 1 0.9899 -0.0369 0.1367 -0.1246 0.2325 0.9646 0.0674 0.9719 -0.2255 -0.0068 -8.0E-4 0.0076 -3.63 -0.439 4.069 -1.295 -0.157 1.452 -1.211 -0.146 1.357 6 H 1 0.9905 -0.035 0.1328 -0.1271 -0.6006 0.7893 -0.0521 0.7987 0.5994 -0.0068 -7.0E-4 0.0075 -3.633 -0.386 4.019 -1.297 -0.138 1.434 -1.212 -0.129 1.341 7 H 1 0.0765 0.9526 -0.2945 0.9897 -0.0368 0.1381 -0.1207 0.302 0.9456 -0.022 -0.0044 0.0264 -11.75 -2.332 14.082 -4.193 -0.832 5.025 -3.919 -0.778 4.697 8 H 1 4.0E-4 0.9687 0.2482 -0.1404 -0.2457 0.9591 0.9901 -0.0353 0.1359 -0.1084 -0.1071 0.2155 -4.181 -4.132 8.313 -1.492 -1.474 2.966 -1.395 -1.378 2.773 9 N 14 -0.1403 -0.2111 0.9674 0.0067 0.9768 0.2141 0.9901 -0.0365 0.1356 -0.4457 -0.4381 0.8838 -17.19 -16.897 34.088 -6.134 -6.029 12.163 -5.734 -5.636 11.37 10 N 14 -0.1404 -0.2106 0.9674 0.0081 0.9768 0.2139 0.9901 -0.0379 0.1354 -0.0688 -0.0535 0.1222 -11.775 -9.153 20.928 -4.202 -3.266 7.468 -3.928 -3.053 6.981 11 B 11 0.0998 0.8653 -0.4913 0.9902 -0.0382 0.134 -0.0972 0.4999 0.8606 -0.0112 -0.0031 0.0143 -5.951 -1.67 7.621 -2.124 -0.596 2.719 -1.985 -0.557 2.542 12 H 1 -0.0885 0.5806 0.8094 0.99 -0.0382 0.1356 0.1096 0.8133 -0.5714 -0.0112 -0.0031 0.0143 -5.961 -1.666 7.627 -2.127 -0.595 2.722 -1.988 -0.556 2.544 13 H 1 0.2682 -0.5254 0.8075 -0.1695 0.7994 0.5765 0.9484 0.2914 -0.1253 -0.0015 -0.0015 0.003 -0.208 -0.195 0.403 -0.074 -0.07 0.144 -0.069 -0.065 0.134 14 C 13 0.4093 -0.5677 0.7143 0.0358 0.7923 0.6091 0.9117 0.2237 -0.3446 -0.0011 -9.0E-4 0.0019 -0.578 -0.46 1.038 -0.206 -0.164 0.37 -0.193 -0.153 0.346 15 H 1 0.4254 -0.2558 0.8681 -0.3924 0.8122 0.4316 0.8155 0.5243 -0.2452 -0.0011 -9.0E-4 0.0021 -0.601 -0.495 1.096 -0.214 -0.177 0.391 -0.2 -0.165 0.366 16 H 1 0.1027 -0.5642 0.8192 -0.1269 0.8094 0.5734 0.9866 0.1629 -0.0115 -0.0016 -0.0011 0.0026 -0.211 -0.144 0.354 -0.075 -0.051 0.126 -0.07 -0.048 0.118 17 C 13 -0.058 -0.4622 0.8849 -0.3836 0.8286 0.4077 0.9217 0.3158 0.2253 -0.0016 -0.0013 0.0029 -0.831 -0.697 1.528 -0.297 -0.249 0.545 -0.277 -0.232 0.51 18 H 1 -0.1058 -0.0891 0.9904 0.0314 0.9952 0.0929 0.9939 -0.041 0.1025 -0.0013 -0.0011 0.0024 -0.173 -0.147 0.319 -0.062 -0.052 0.114 -0.058 -0.049 0.106 19 C 13 0.0567 -0.2891 0.9556 0.1459 0.9493 0.2785 0.9877 -0.1236 -0.096 -0.0011 -8.0E-4 0.0019 0.077 0.061 -0.138 0.027 0.022 -0.049 0.026 0.02 -0.046 20 O 17 -0.3107 -0.181 0.9331 0.0142 0.9807 0.195 0.9504 -0.0738 0.3021 -0.0013 -0.0011 0.0024 0.096 0.08 -0.176 0.034 0.029 -0.063 0.032 0.027 -0.059 21 O 17 -0.0393 -0.1887 0.9812 0.3207 0.9277 0.1912 0.9464 -0.3222 -0.0241 -8.0E-4 -7.0E-4 0.0015 -0.107 -0.089 0.196 -0.038 -0.032 0.07 -0.036 -0.03 0.066 22 C 13 -0.1526 -0.2073 0.9663 0.2701 0.9318 0.2426 0.9506 -0.2981 0.0862 -6.0E-4 -5.0E-4 0.001 -0.294 -0.257 0.552 -0.105 -0.092 0.197 -0.098 -0.086 0.184 23 H 1 -0.1766 -0.2309 0.9568 0.3648 0.8875 0.2815 0.9142 -0.3987 0.0725 -0.0012 -9.0E-4 0.0021 -0.634 -0.489 1.122 -0.226 -0.174 0.4 -0.211 -0.163 0.374 24 H 1 8.02145612e-02 6.84572087e-01 -5.69751633e-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 6 6 6 6 1 1 1 1 7 7 5 1 1 6 1 1 6 1 6 8 8 6 1 1 1 -0.000301925 0.000219363 -0.000355593 -0.000012072 0.000025193 -0.000202279 0.000164032 0.000127223 -0.000110960 -0.000354130 -0.000194706 -0.000072549 0.000024916 0.000054418 -0.000112498 -0.000024983 -0.000018550 -0.000049746 -0.000117289 -0.000069493 -0.000111711 0.000106305 -0.000058464 -0.000219266 0.000164288 -0.000120570 0.000027977 -0.000081661 -0.000129164 -0.000266878 0.000578177 0.000116762 -0.000639245 -0.000085175 -0.000034564 -0.000064965 -0.000118577 -0.000212693 -0.000020416 0.007305328 0.040359356 -0.002293694 0.010622693 -0.012506949 -0.002736840 -0.014529606 -0.007098919 0.004199049 0.044206102 -0.048342080 -0.010772345 -0.003687745 0.017744058 0.000626323 0.024279954 0.055527112 -0.007281387 -0.047687164 0.040311382 0.012399254 -0.019211391 -0.081945373 0.007105533 -0.016253129 -0.011466430 0.005078960 -0.000848226 0.012966454 -0.015934286 0.007390107 0.013384464 0.013730498 0.008471170 -0.018637830 -0.001922937 0.081945373 0.017732664 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7846 0.7840 0.7676 0.7896 0.7837 0.7837 0.7847 0.7840 0.7839 0.7838 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7839 0.7838 0.7838 0.7838 0.7839 0.7839 0.7839 0.7838 0.7838 0.7838 0.7837 0.7837 0.7837 0.7837 0.7837 0.7836 0.7836 0.7836 0.7836 0.7836 0.7836 0.7836 0.7836 0.7836 0.7836 0.7836 0.7836 0.7836 0.7836 0.7836 open 1 1 1 -596.205148890264 -596.205164225138 -0.000015334874 -596.205165192202 -0.000000967064 -596.205165232451 -0.000000040248 -596.205165254406 -0.000000021955 -596.205165256238 -0.000000001832 -596.205165256825 -0.000000000588 -596.205165256874 -0.000000000048 -596.205165256888 -0.000000000014 -596.205165256890 -0.000000000003 -596.205165257 10 0.7836 5.903033121346e+02 -2.966168657716e+03 9.900998140392e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572727488 LenY= 1572662022 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. 0.7836 (Enter /usr/local/CompChem/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 C C C C H H H H N N B H H C H H C H C O O C H H H 13 13 13 13 1 1 1 1 14 14 11 1 1 13 1 1 13 1 13 17 17 13 1 1 1 0.05376 -0.04570 -0.04540 0.05670 -0.00488 0.00130 0.00121 -0.00507 -0.01292 0.11901 0.03015 -0.00327 -0.00328 0.00047 -0.00000 -0.00000 0.00067 0.00010 0.00039 -0.00067 0.00247 0.00188 0.00001 -0.00014 -0.00001 60.43896 -51.37254 -51.03642 63.73621 -21.79446 5.80303 5.41674 -22.66202 -4.17321 38.45381 43.23951 -14.59761 -14.67205 0.53028 -0.00719 -0.00694 0.75541 0.42676 0.44108 0.40643 -1.49956 2.11300 0.02700 -0.62608 -0.02394 21.56612 -18.33100 -18.21106 22.74267 -7.77681 2.07067 1.93283 -8.08637 -1.48911 13.72128 15.42893 -5.20879 -5.23535 0.18922 -0.00257 -0.00248 0.26955 0.15228 0.15739 0.14503 -0.53508 0.75397 0.00963 -0.22340 -0.00854 20.16027 -17.13603 -17.02392 21.26011 -7.26985 1.93568 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21 22 23 24 25 -0.019528 0.010595 0.000887 -0.027653 0.010415 0.000770 -0.001380 -0.005169 -0.014125 0.010735 -0.020139 -0.004482 0.005141 0.001346 0.000458 0.001291 0.001569 0.001582 -0.000920 -0.000872 -0.000771 -0.000420 -0.001217 -0.004336 -0.001296 0.201726 -0.074382 -0.076871 0.212240 -0.002436 -0.002527 -0.003547 -0.010832 0.123242 0.523412 0.068882 -0.004356 -0.000084 0.000221 -0.000949 -0.000542 0.000933 0.001310 0.003090 -0.000317 0.002167 0.001886 0.001189 0.003060 -0.000191 -0.013210 -0.004613 0.017148 -0.011225 -0.020823 -0.000893 0.003331 0.009475 -0.007187 0.007900 -0.004404 0.008603 -0.009688 -0.000120 -0.000020 -0.000280 0.002368 0.001123 -0.000566 0.000072 -0.000036 0.000167 -0.000491 -0.000531 0.000251 -0.2718 0.7071 0.6528 0.3292 0.7057 -0.6274 0.9043 -0.0443 0.4245 -0.1789 -0.1716 0.3505 -24.007 -23.024 47.031 -8.566 -8.215 16.782 -8.008 -7.68 15.688 1 C 13 0.9028 -0.0351 0.4286 -0.3992 0.3022 0.8656 0.1599 0.9526 -0.2588 -0.1361 0.0529 0.0832 -18.26 7.101 11.159 -6.516 2.534 3.982 -6.091 2.369 3.722 2 C 13 0.9009 -0.0427 0.4319 0.3034 0.7735 -0.5565 -0.3103 0.6324 0.7098 -0.1304 0.0498 0.0806 -17.492 6.68 10.813 -6.242 2.383 3.858 -5.835 2.228 3.607 3 C 13 0.15 0.9689 -0.1969 -0.4016 0.2417 0.8833 0.9035 -0.0535 0.4253 -0.1885 -0.1816 0.3702 -25.3 -24.371 49.672 -9.028 -8.696 17.724 -8.439 -8.129 16.569 4 C 13 -0.2942 0.6821 0.6695 0.8996 -0.0389 0.435 0.3228 0.7302 -0.6021 -0.0212 -0.0043 0.0255 -11.325 -2.269 13.594 -4.041 -0.81 4.851 -3.778 -0.757 4.534 5 H 1 0.8943 -0.0208 0.447 -0.4396 0.1457 0.8863 0.0836 0.9891 -0.1211 -0.0067 -6.0E-4 0.0073 -3.588 -0.322 3.91 -1.28 -0.115 1.395 -1.197 -0.107 1.304 6 H 1 0.9038 -0.0159 0.4277 -0.3471 -0.6121 0.7106 -0.2505 0.7906 0.5587 -0.0068 -3.0E-4 0.0071 -3.629 -0.171 3.799 -1.295 -0.061 1.356 -1.21 -0.057 1.267 7 H 1 0.1336 0.9733 -0.1868 0.904 -0.0424 0.4255 -0.4062 0.2257 0.8855 -0.0222 -0.0046 0.0268 -11.855 -2.433 14.289 -4.23 -0.868 5.099 -3.954 -0.812 4.766 8 H 1 -0.1331 0.9104 0.3917 -0.4028 -0.4107 0.8179 0.9056 -0.0489 0.4214 -0.1086 -0.1071 0.2157 -4.188 -4.13 8.318 -1.494 -1.474 2.968 -1.397 -1.378 2.775 9 N 14 -0.4235 -0.2917 0.8577 -0.1386 0.9565 0.2569 0.8952 0.0101 0.4455 -0.4405 -0.4323 0.8727 -16.988 -16.671 33.659 -6.062 -5.949 12.01 -5.666 -5.561 11.227 10 N 14 -0.4227 -0.2875 0.8595 -0.016 0.9506 0.3101 0.9061 -0.1173 0.4064 -0.0675 -0.0522 0.1197 -11.562 -8.934 20.497 -4.126 -3.188 7.314 -3.857 -2.98 6.837 11 B 11 0.2639 0.8979 -0.3525 0.8964 -0.0933 0.4334 -0.3562 0.4303 0.8294 -0.0109 -0.0031 0.0141 -5.83 -1.672 7.502 -2.08 -0.597 2.677 -1.945 -0.558 2.502 12 H 1 -0.3007 0.5054 0.8088 0.9156 -0.0844 0.3931 0.2669 0.8588 -0.4374 -0.011 -0.0031 0.0141 -5.869 -1.651 7.52 -2.094 -0.589 2.683 -1.958 -0.551 2.508 13 H 1 -0.2534 0.9226 0.291 0.0397 -0.2906 0.956 0.9666 0.2538 0.037 -0.002 -0.0014 0.0035 -0.274 -0.192 0.466 -0.098 -0.068 0.166 -0.092 -0.064 0.155 14 C 13 0.291 -0.5043 0.8131 0.0315 0.8544 0.5186 0.9562 0.1253 -0.2645 -0.0013 -0.0011 0.0024 -0.712 -0.586 1.298 -0.254 -0.209 0.463 -0.238 -0.196 0.433 15 H 1 0.272 -0.0946 0.9576 -0.4517 0.8662 0.2139 0.8497 0.4907 -0.1929 -0.0011 -0.001 0.0021 -0.598 -0.525 1.122 -0.213 -0.187 0.4 -0.199 -0.175 0.374 16 H 1 0.0521 -0.6613 0.7483 -0.5319 0.6159 0.5812 0.8452 0.4283 0.3196 -0.0038 -1.0E-4 0.0039 -0.508 -0.014 0.521 -0.181 -0.005 0.186 -0.169 -0.005 0.174 17 C 13 -0.01 -0.6122 0.7906 -0.3668 0.7378 0.5667 0.9303 0.2843 0.2319 -0.003 -0.0015 0.0045 -1.604 -0.803 2.407 -0.572 -0.287 0.859 -0.535 -0.268 0.803 18 H 1 -0.1868 0.7562 0.6271 -0.4059 -0.6407 0.6517 0.8946 -0.1328 0.4266 -0.0028 -0.0026 0.0054 -0.38 -0.348 0.728 -0.136 -0.124 0.26 -0.127 -0.116 0.243 19 C 13 0.0613 -0.0145 0.998 0.2208 0.9753 6.0E-4 0.9734 -0.2203 -0.063 -0.0021 -0.001 0.0031 0.151 0.072 -0.223 0.054 0.026 -0.079 0.05 0.024 -0.074 20 O 17 -0.437 -0.1997 0.877 0.062 0.966 0.2509 0.8973 -0.1641 0.4098 -0.0024 -0.001 0.0034 0.176 0.07 -0.246 0.063 0.025 -0.088 0.059 0.023 -0.082 21 O 17 -0.1967 -0.1648 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0.19482 0.19924 0.20474 0.21484 0.21672 0.22551 0.23633 0.25461 0.25794 0.26274 0.29871 0.31876 0.32325 0.33189 0.36504 0.38045 0.39206 0.40935 0.41697 0.42323 0.43677 0.45328 0.46121 0.47585 0.49370 0.50089 0.52111 0.53042 0.54762 0.55459 0.56577 0.57385 0.58322 0.59493 0.60931 0.64986 0.66423 0.66941 0.67444 0.69336 0.70654 0.70981 0.72193 0.72896 0.73242 0.73918 0.74759 0.75189 0.75844 0.76359 0.76869 0.78343 0.79286 0.79598 0.80462 0.80881 0.83581 0.85698 0.86613 0.89035 0.90006 0.90214 0.93246 0.93808 0.98120 1.00079 1.02574 1.04210 1.06520 1.07117 1.08669 1.11286 1.13984 1.15955 1.19094 1.20274 1.22613 1.23859 1.26844 1.27612 1.28845 1.30173 1.33206 1.34009 1.35358 1.37911 1.40439 1.40608 1.44287 1.44923 1.45832 1.46871 1.51095 1.53389 1.53910 1.58164 1.60950 1.63483 1.66087 1.66198 1.67585 1.74348 1.75117 1.76357 1.77700 1.78077 1.79067 1.80307 1.82035 1.83341 1.84911 1.86304 1.88150 1.89043 1.90430 1.91609 1.93004 1.93581 1.94836 1.96824 1.98724 1.99486 2.00508 2.01425 2.02370 2.04341 2.04525 2.06469 2.08079 2.11058 2.12512 2.14815 2.17362 2.18653 2.19335 2.20621 2.23553 2.26020 2.31227 2.35062 2.40398 2.43016 2.44079 2.44802 2.46297 2.47004 2.52993 2.53545 2.55275 2.56355 2.57950 2.62849 2.64441 2.66016 2.69541 2.72524 2.74522 2.76496 2.76872 2.78819 2.80763 2.81517 2.83907 2.85186 2.90595 2.92428 2.94646 2.96543 2.99801 3.00137 3.03788 3.07318 3.09562 3.12317 3.17816 3.18760 3.28042 3.29238 3.32140 3.34160 3.47993 3.55766 3.70168 3.73321 3.78514 2-A. 3.60639046e-01 3.63732803e-01 -5.01240503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9167 0.9245 -1.2740 1.8216 -74.4387 -76.0588 -76.7980 -0.5280 -4.9171 -4.1066 1.3265 -0.2937 -1.0328 -0.5280 -4.9171 -4.1066 20.5264 -20.0164 -10.8306 31.6432 -8.7490 8.1853 4.0744 -3.8532 4.4983 4.6485 -1527.7896 -1100.4649 -460.7439 4.9181 -27.3590 17.8666 -41.9250 -10.6031 -7.1797 -413.9931 -314.2717 -254.6952 -28.0066 -13.7049 7.6555 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -596.2051653 0.783618 0. 0.750724 6.949E-9 5.73E-6 -1.8669112,2.8443051,-0.977394,2.5119941,-2.0495914,2.6208588 C01 [X(C8H12B1N2O2)] -0.2558697 -0.65756 -0.1254979 -0.000010249 0.000007289 0.000000893 0.000019550 0.000007724 -0.000001347 -0.000007151 0.000008814 0.000000364 0.000006725 -0.000000557 0.000001058 0.000002073 -0.000000987 0.000000384 -0.000001550 -0.000001271 -0.000000465 -0.000000327 0.000000342 0.000000519 -0.000001632 -0.000000285 -0.000001684 -0.000005628 -0.000006801 -0.000000819 -0.000006327 -0.000011691 0.000000473 0.000020637 -0.000000241 -0.000000021 -0.000006763 -0.000002194 -0.000000164 -0.000006168 0.000002828 0.000001357 0.000001917 -0.000005761 -0.000000189 -0.000000026 0.000000356 0.000001147 0.000003846 -0.000000364 -0.000001358 -0.000001160 0.000009112 0.000000965 -0.000006202 -0.000000253 0.000001785 -0.000013910 0.000002874 0.000004792 0.000017305 -0.000003731 -0.000003057 0.000002288 -0.000004003 -0.000000816 -0.000009830 -0.000003863 0.000000682 0.000001647 0.000000877 -0.000000061 0.000000122 0.000001145 -0.000004385 0.000000814 0.000000641 -0.000000052 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,17,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HHC3HC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s14;s17;s17;s19;s19;s20;s22;s22;s22;/rC:-.3684,-1.1011,-.5972;.9811,-1.188,-.8027;1.2229,1.0642,-.6183;-.1188,1.2319,-.4099;-1.0248,-1.9697,-.5933;1.4236,-2.1753,-.9656;1.8655,1.9491,-.629;-.5783,2.2087,-.2704;-.984,.138,-.4137;1.8174,-.1279,-.8341;-2.3975,.2782,-.2892;-2.8501,1.3847,-.1511;-3.0706,-.7204,-.3224;-1.9181,-2.2591,-3.8606;-1.0543,-2.8789,-4.112;-2.8904,-2.748,-3.7645;-1.7878,-.9452,-3.6773;-2.6406,-.3101,-3.4245;-.5,-.2071,-3.7781;.5142,-.9765,-4.1774;-.3919,.9676,-3.5252;1.7904,-.3574,-4.2741;1.7271,.5753,-4.8515;2.1854,-.1383,-3.2708;2.4392,-1.0781,-4.7844; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 69 C1[X(C8H12BN2O2)] 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 0 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,17,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HHC3HC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s14;s17;s17;s19;s19;s20;s22;s22;s22;/rC:-.3684,-1.1011,-.5972;.9811,-1.188,-.8027;1.2229,1.0642,-.6183;-.1188,1.2319,-.4099;-1.0248,-1.9697,-.5933;1.4236,-2.1753,-.9656;1.8655,1.9491,-.629;-.5783,2.2087,-.2704;-.984,.138,-.4137;1.8174,-.1279,-.8341;-2.3975,.2782,-.2892;-2.8501,1.3847,-.1511;-3.0706,-.7204,-.3224;-1.9181,-2.2591,-3.8606;-1.0543,-2.8789,-4.112;-2.8904,-2.748,-3.7645;-1.7878,-.9452,-3.6773;-2.6406,-.3101,-3.4245;-.5,-.2071,-3.7781;.5142,-.9765,-4.1774;-.3919,.9676,-3.5252;1.7904,-.3574,-4.2741;1.7271,.5753,-4.8515;2.1854,-.1383,-3.2708;2.4392,-1.0781,-4.7844; 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 12 12 12 12 1 1 1 1 14 14 11 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 2 2 3 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "pyrazine_BH2_a_COOMe.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 1 1 1 2 2 3 3 3 4 4 9 11 11 11 12 13 14 14 14 17 17 19 19 20 22 22 22 2 5 9 6 10 4 7 10 8 9 11 12 13 18 18 16 15 16 17 18 19 20 21 22 23 24 25 1.3678 1.0887 1.3957 1.0941 1.3506 1.368 1.0936 1.3496 1.0884 1.3947 1.4259 1.2034 1.2047 3.1992 3.692 3.9989 1.0925 1.0925 1.3331 1.0929 1.4877 1.3342 1.2065 1.4217 1.0988 1.1003 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 13 11 15 15 16 13 14 14 18 11 12 17 17 20 19 20 20 20 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 13 14 14 14 16 17 17 17 18 18 19 19 19 20 22 22 22 22 22 22 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 18 13 18 16 16 17 17 14 18 19 19 17 17 20 21 21 22 23 24 25 24 25 25 123.0019 120.7517 116.2253 118.6041 124.3704 117.0215 118.5954 124.3801 117.0171 122.9263 120.7882 116.2478 115.0266 122.4092 122.5254 114.6331 118.241 118.0303 88.3748 123.7278 77.1786 114.7647 118.0411 120.8983 121.0606 83.626 121.8914 124.3532 113.7528 105.9189 121.0723 113.0943 123.1222 123.7834 116.8526 110.7075 110.2977 106.0707 109.3145 110.3458 110.0692 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 4 9 12 18 9 13 11 15 17 15 15 16 16 14 14 19 19 14 14 18 18 17 21 19 19 19 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 20 20 20 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 11 13 13 13 18 18 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 22 22 22 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 18 12 13 18 16 16 16 17 17 14 13 13 18 19 18 19 11 12 11 12 20 21 20 21 22 22 23 24 25 -0.3361 178.9087 -178.5995 0.6453 -2.2224 175.5608 179.401 -2.8158 1.1878 -179.5564 1.0375 178.7196 -177.9401 -0.2579 -1.3822 179.6255 2.0431 -175.7373 179.874 2.0936 -179.0251 1.2957 -73.2417 -1.4075 178.9133 104.3759 -62.788 117.5518 18.3464 28.7176 -90.5314 24.803 130.8276 -49.182 -179.9364 -0.5682 0.0734 179.4417 102.6322 114.0341 -76.7979 -65.396 4.9578 -175.1522 -175.6282 4.2618 -178.7168 1.3941 -50.0536 71.0658 -169.7704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00079 0.00155 0.00254 0.00408 0.00760 0.01005 0.01431 0.01573 0.01627 0.01898 0.01963 0.02054 0.02233 0.02525 0.02619 0.02652 0.02811 0.03302 0.03591 0.03692 0.04597 0.07048 0.07995 0.08288 0.08585 0.10061 0.11042 0.11749 0.11808 0.12516 0.12988 0.13206 0.13479 0.17855 0.19209 0.19444 0.20499 0.21106 0.21217 0.22283 0.22509 0.23241 0.23803 0.25832 0.27168 0.29561 0.33839 0.34470 0.34834 0.35419 0.35545 0.35934 0.36200 0.36320 0.36754 0.37557 0.37713 0.38565 0.40429 0.41184 0.42463 0.47112 0.47837 0.49075 0.55329 0.58448 0.62598 0.92549 Angle between quadratic step and forces= 88.47 degrees. 1 2 3 0.00153019 0.00000190 0.00000000 0.00000083 0.00000033 0.00000033 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 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 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 2.58481 2.05739 2.63758 2.06749 2.55235 2.58519 2.06667 2.55038 2.05687 2.63561 2.69460 2.27416 2.27653 6.04566 6.97691 7.55678 2.06449 2.06460 2.51912 2.06534 2.81135 2.52129 2.27992 2.68657 2.07652 2.07927 2.07072 2.14679 2.10751 2.02851 2.07003 2.17067 2.04241 2.06988 2.17084 2.04233 2.14547 2.10815 2.02891 2.00759 2.13644 2.13847 2.00073 2.06370 2.06002 1.54243 2.15946 1.34702 2.00302 2.06021 2.11007 2.11291 1.45955 2.12741 2.17037 1.98536 1.84863 2.11311 1.97387 2.14889 2.16043 2.03946 1.93221 1.92506 1.85128 1.90790 1.92590 1.92107 -0.00587 3.12255 -3.11715 0.01126 -0.03879 3.06411 3.13114 -0.04914 0.02073 -3.13385 0.01811 3.11925 -3.10564 -0.00450 -0.02412 3.13506 0.03566 -3.06719 3.13939 0.03654 -3.12458 0.02261 -1.27831 -0.02457 3.12263 1.82170 -1.09586 2.05167 0.32020 0.50122 -1.58007 0.43289 2.28337 -0.85839 -3.14048 -0.00992 0.00128 3.13185 1.79127 1.99027 -1.34038 -1.14138 0.08653 -3.05698 -3.06529 0.07438 -3.11920 0.02433 -0.87360 1.24033 -2.96305 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00000 -0.00006 -0.00001 -0.00003 0.00006 0.00005 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00003 -0.00001 -0.00003 0.00170 -0.00007 -0.00009 0.00164 0.00140 0.00138 0.00024 -0.00180 -0.00216 -0.00147 0.00185 0.00182 -0.00001 0.00011 0.00001 0.00014 0.00216 0.00255 0.00205 0.00244 -0.00049 -0.00052 -0.00038 -0.00041 -0.00007 -0.00004 -0.00012 -0.00012 -0.00013 2.58484 2.05739 2.63756 2.06750 2.55231 2.58517 2.06667 2.55041 2.05687 2.63562 2.69456 2.27416 2.27655 6.04728 6.98156 7.56569 2.06449 2.06459 2.51913 2.06535 2.81134 2.52133 2.27991 2.68654 2.07652 2.07926 2.07073 2.14676 2.10752 2.02854 2.07000 2.17067 2.04244 2.06989 2.17084 2.04233 2.14548 2.10816 2.02889 2.00759 2.13648 2.13844 2.00073 2.06376 2.06008 1.54212 2.15933 1.34567 2.00324 2.06019 2.11007 2.11292 1.45896 2.12740 2.17031 1.98543 1.85004 2.11389 1.97386 2.14892 2.16040 2.03947 1.93224 1.92507 1.85129 1.90788 1.92588 1.92106 -0.00583 3.12257 -3.11713 0.01127 -0.03878 3.06407 3.13113 -0.04920 0.02072 -3.13388 0.01816 3.11929 -3.10562 -0.00449 -0.02412 3.13502 0.03564 -3.06716 3.13937 0.03657 -3.12458 0.02259 -1.27661 -0.02463 3.12254 1.82334 -1.09446 2.05304 0.32045 0.49942 -1.58223 0.43142 2.28522 -0.85656 -3.14050 -0.00981 0.00130 3.13198 1.79343 1.99282 -1.33833 -1.13894 0.08604 -3.05750 -3.06567 0.07398 -3.11927 0.02429 -0.87373 1.24021 -2.96318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.004959 0.001531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.330812e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 255 A 242 A 242 409 255 48 47 789.5777144170 25 25 25 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 -0.0173481317 0.000000 1.367822 0.000000 2.687249 2.272709 0.000000 2.353793 2.687021 1.368025 0.000000 1.088724 2.162977 3.775896 3.332383 0.000000 2.121516 1.094070 3.264259 3.781077 2.485064 0.000000 3.780869 3.264015 1.093634 2.121244 4.869488 4.161588 0.000000 3.332493 3.775276 2.162166 1.088449 4.214545 4.869285 2.483594 0.000000 1.395749 2.402374 2.402077 1.394706 2.115762 3.384162 3.383185 2.114868 0.000000 2.404390 1.350645 1.349602 2.403757 3.395346 2.089005 2.087678 3.393700 2.845277 0.000000 2.472798 3.718696 3.719351 2.473263 2.651383 4.591092 4.591410 2.652700 1.425919 4.269430 0.000000 3.540771 4.660647 4.112185 2.747833 3.844368 5.621507 4.773263 2.419565 2.259524 4.953852 1.203431 0.000000 2.742644 4.106733 4.658981 3.540114 2.412295 4.767362 5.620062 3.846262 2.258104 4.950300 1.204690 2.123554 0.000000 3.793806 4.347820 5.605620 5.228029 3.399614 4.422162 6.516757 5.886089 4.301177 5.258899 4.407157 5.282674 4.026733 0.000000 3.998104 4.237076 5.739252 5.610600 3.634366 4.066287 6.630630 6.392762 4.773234 5.153499 5.136648 6.090290 4.804680 1.092483 0.000000 4.370889 5.118011 6.430424 5.896998 3.760667 5.174220 7.383253 6.490218 4.815707 6.133143 4.634460 5.489730 3.998875 1.092537 1.873331 0.000000 3.395029 3.998613 4.739092 4.266255 3.338086 4.379458 5.569143 4.797546 3.531319 4.663600 3.653433 4.357833 3.598741 1.333059 2.113357 2.115075 0.000000 3.712439 4.556409 4.968826 4.221921 3.657949 5.103202 5.763955 4.532674 3.465477 5.159160 3.199226 3.692020 3.158447 2.123904 3.096426 2.474165 1.092929 0.000000 3.306840 3.465412 3.816934 3.682505 3.677679 3.935049 4.490199 4.259836 3.416508 3.747549 4.001093 4.605643 4.337381 2.495697 2.749008 3.488590 1.487702 2.172001 0.000000 3.689503 3.413339 4.163323 4.412608 4.025008 3.546772 4.793275 5.157819 4.201403 3.687200 5.017029 5.753673 5.270372 2.768007 2.466507 3.860123 2.355952 3.311178 1.334208 0.000000 3.585180 3.734131 3.326644 3.138354 4.198132 4.441327 3.800928 3.488354 3.274132 3.650099 3.869063 4.195384 4.503588 3.585187 3.946960 4.483922 2.372846 2.588277 1.206481 2.241845 0.000000 4.328212 3.659964 3.963325 4.593782 4.906436 3.792800 4.314207 5.312763 4.779687 3.447718 5.815724 6.447383 6.275072 4.188134 3.804744 5.280594 3.674957 4.511976 2.348367 1.421673 2.660676 0.000000 5.029978 4.478660 4.291019 4.854440 5.672921 4.770551 4.442492 5.382276 5.218695 4.079450 6.157537 6.610539 6.723719 4.722605 4.496004 5.791985 4.005607 4.679379 2.593113 2.081680 2.530404 1.098845 0.000000 3.820615 2.940003 3.067251 3.920588 4.563801 3.169164 3.382069 4.706220 4.275996 2.464298 5.483304 6.116217 6.054469 4.656660 4.325934 5.728702 4.074618 4.831464 2.733797 2.077763 2.816047 1.100300 1.793857 0.000000 5.041491 4.241742 4.840011 5.569186 5.510002 4.101100 5.173071 6.347046 5.683366 4.110282 6.741008 7.450523 7.098952 4.608088 3.987399 5.677488 4.371635 5.314488 3.226545 2.020986 3.712940 1.095780 1.801523 1.799687 0.000000 C8H12BN2O2(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 0 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,17,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HHC3HC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s14;s17;s17;s19;s19;s20;s22;s22;s22;/rC:-1.1881,.6198,-1.1932;-1.0636,-.6983,-1.5367;-2.0228,-1.3671,.4121;-2.1781,-.0728,.8269;-.8476,1.4336,-1.8312;-.606,-.948,-2.4986;-2.3615,-2.172,1.0705;-2.609,.192,1.7907;-1.7384,.9881,.0355;-1.4567,-1.7296,-.7581;-1.8005,2.3452,.469;-2.2749,2.5763,1.5505;-1.3796,3.1962,-.2726;2.3779,1.8682,-.8489;2.7624,1.1223,-1.5485;2.5251,2.9233,-1.0909;1.748,1.4997,.2667;1.3561,2.2319,.9772;1.4972,.0876,.6619;2.0605,-.7952,-.1649;.8513,-.2204,1.6333;1.8473,-2.171,.1226;2.0745,-2.3877,1.1756;.8036,-2.4479,-.0889;2.5246,-2.7269,-.5355; 1.0291228 0.7312840 0.5685160 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= 254 254 254 254 254 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -596.205165256883 -596.205165257 1 0.7836 5.903033123964e+02 -2.966168658519e+03 9.900998145805e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572727488 LenY= 1572662022 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. 0.7836 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7521 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= 75 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= 75 NMatS0= 75 NMatT0= 0 NMatD0= 75 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.37D-14 1.28D-09 XBig12= 1.51D+02 6.33D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.37D-14 1.28D-09 XBig12= 2.24D+01 1.21D+00. 75 vectors produced by pass 2 Test12= 2.37D-14 1.28D-09 XBig12= 9.32D-01 2.05D-01. 75 vectors produced by pass 3 Test12= 2.37D-14 1.28D-09 XBig12= 1.60D-02 2.56D-02. 75 vectors produced by pass 4 Test12= 2.37D-14 1.28D-09 XBig12= 1.70D-04 1.73D-03. 75 vectors produced by pass 5 Test12= 2.37D-14 1.28D-09 XBig12= 1.57D-06 1.43D-04. 75 vectors produced by pass 6 Test12= 2.37D-14 1.28D-09 XBig12= 1.82D-08 1.96D-05. 46 vectors produced by pass 7 Test12= 2.37D-14 1.28D-09 XBig12= 1.70D-10 1.11D-06. 10 vectors produced by pass 8 Test12= 2.37D-14 1.28D-09 XBig12= 1.39D-12 9.99D-08. 3 vectors produced by pass 9 Test12= 2.37D-14 1.28D-09 XBig12= 1.08D-14 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.05D-15 Solved reduced A of dimension 584 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.381 0.395 151.014 -25.135 3.297 109.346 95.375 2.425 157.184 -31.197 2.735 134.481 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 C C C C H H H H N N B H H C H H C H C O O C H H H 13 13 13 13 1 1 1 1 14 14 11 1 1 13 1 1 13 1 13 17 17 13 1 1 1 0.05376 -0.04570 -0.04540 0.05670 -0.00488 0.00130 0.00121 -0.00507 -0.01292 0.11901 0.03015 -0.00327 -0.00328 0.00047 -0.00000 -0.00000 0.00067 0.00010 0.00039 -0.00067 0.00247 0.00188 0.00001 -0.00014 -0.00001 60.43900 -51.37258 -51.03647 63.73627 -21.79448 5.80304 5.41676 -22.66204 -4.17322 38.45382 43.23951 -14.59761 -14.67205 0.53058 -0.00728 -0.00703 0.75513 0.42685 0.44124 0.40642 -1.49947 2.11301 0.02700 -0.62609 -0.02394 21.56614 -18.33101 -18.21108 22.74269 -7.77681 2.07067 1.93283 -8.08638 -1.48911 13.72128 15.42893 -5.20879 -5.23535 0.18933 -0.00260 -0.00251 0.26945 0.15231 0.15744 0.14502 -0.53505 0.75397 0.00963 -0.22340 -0.00854 20.16028 -17.13605 -17.02394 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6.122820 14.098314 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9167 0.9245 -1.2740 1.8216 -74.4386 -76.0588 -76.7980 -0.5280 -4.9171 -4.1066 1.3265 -0.2937 -1.0328 -0.5280 -4.9171 -4.1066 20.5265 -20.0164 -10.8306 31.6432 -8.7490 8.1853 4.0744 -3.8532 4.4983 4.6485 -1527.7896 -1100.4650 -460.7439 4.9181 -27.3590 17.8666 -41.9250 -10.6031 -7.1797 -413.9931 -314.2717 -254.6952 -28.0066 -13.7049 7.6555 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -596.2051653 0.783618 0. 0.750724 3.223E-9 5.729E-6 0.1976764 0.2117739 -595.9933914 -595.9924472 -596.0525384 -1.866916,2.8443084,-0.9773925,2.5119956,-2.0495946,2.6208599 C01 [X(C8H12B1N2O2)] -0.2558709 -0.6575604 -0.125498 -0.1816406 0.1874398 0.0276796 0.1039852 -0.0053304 -0.0085838 0.0341993 0.012735 -0.0638869 0.5102472 -0.2440333 -0.0926791 0.131899 0.265277 -0.0497249 -0.0512742 0.0639062 0.0214178 0.5542052 0.2531171 -0.0280615 -0.1801323 0.253584 0.0964664 -0.1077722 -0.0210871 0.0506774 -0.2464522 -0.1735564 -0.0055614 -0.0696623 0.1135433 0.02539 0.0479213 0.000922 -0.0164149 0.0322316 -0.0517206 0.0124157 -0.0011748 0.0295053 -0.0175732 0.002416 -0.0189387 0.1493221 0.0720142 0.0400486 0.0066699 0.0472777 -0.0615723 -0.0168923 0.0130933 -0.032041 0.0938697 0.0482732 -0.0699203 -0.0051098 -0.0727733 -0.0358826 -0.010982 0.0060278 0.0042641 0.0964115 0.0476631 0.0484422 0.0208615 -0.0042013 0.0342674 -0.0120314 -0.0004534 0.0016018 0.1361111 -0.6355572 0.0275243 0.0933641 0.0513586 -0.3163469 -0.026914 0.0342231 -0.0453871 -0.1574552 -0.8138081 0.033239 0.0738214 0.0496191 -0.3842776 -0.0065879 0.0745253 -0.0300421 -0.402601 0.8712234 -0.0549504 -0.1239648 -0.0453087 0.5672371 0.0568238 -0.0659106 0.0738448 0.3018453 -0.1346626 0.0039782 0.011018 0.1454625 -0.2374249 -0.041948 0.0231834 -0.0237267 -0.1079568 -0.1701917 -0.0133671 0.0139274 -0.1565235 -0.2085567 0.0088787 0.0039451 -0.0185421 -0.1170078 0.0450518 -0.0044634 -0.0412148 0.0629996 0.058585 0.0606706 -0.0401661 0.0361087 -0.1982986 0.0300882 0.0541457 0.0283503 0.015873 0.0687574 -0.0120947 0.0212514 -0.0066826 0.1387793 -0.0192402 -0.0648617 0.0116879 -0.0275115 0.050296 -0.0089468 0.0291112 0.0078709 0.1195888 -0.1945675 -0.2178165 -0.0461447 -0.2050351 -0.2077769 -0.0008753 -0.0661253 0.0089682 -0.1811423 0.015097 0.0141293 0.0400394 0.0318025 0.0101373 -0.0335692 0.060661 -0.0241629 0.1351601 1.3998753 0.3400905 -0.1651921 -0.2817466 1.2263771 0.3728798 -0.3107859 0.1677519 0.5922717 -1.3704477 -0.0337441 0.2875929 0.1799281 -0.5275761 -0.1255593 0.3188143 -0.0912774 -0.4444863 -0.5567794 -0.2039384 -0.0191124 0.0942466 -0.9775335 -0.211955 0.090874 -0.0649052 -0.524875 0.7235451 0.084588 -0.1274184 0.1492743 0.269333 -0.0546732 -0.1380949 0.0004604 0.2606671 -0.001522 0.0364653 -0.0283232 -0.0610889 -0.0196332 0.0933286 0.0231498 0.0437972 0.0130331 0.0000864 -0.0088286 0.0155677 -0.0396792 0.0393806 -0.0031446 -0.0824806 -0.003202 0.0710895 -0.0247323 0.017993 0.0397863 0.0811115 -0.0043692 -0.0723823 0.079667 -0.0422365 0.0338804 148.9402251|4.7397389|123.3305458|-12.4572593|11.9530628|77.4702438 -0.000010279 0.000007308 0.000000890 0.000019457 0.000007662 -0.000001360 -0.000007233 0.000008897 0.000000357 0.000006709 -0.000000573 0.000001050 0.000002097 -0.000000961 0.000000388 -0.000001538 -0.000001275 -0.000000463 -0.000000312 0.000000348 0.000000519 -0.000001621 -0.000000300 -0.000001682 -0.000005603 -0.000006816 -0.000000817 -0.000006225 -0.000011709 0.000000501 0.000020669 -0.000000249 -0.000000023 -0.000006764 -0.000002195 -0.000000162 -0.000006166 0.000002834 0.000001354 0.000001907 -0.000005792 -0.000000195 -0.000000040 0.000000368 0.000001147 0.000003868 -0.000000351 -0.000001357 -0.000001153 0.000009089 0.000000962 -0.000006216 -0.000000241 0.000001795 -0.000013890 0.000002919 0.000004791 0.000017300 -0.000003734 -0.000003054 0.000002281 -0.000004025 -0.000000820 -0.000009838 -0.000003876 0.000000672 0.000001648 0.000000881 -0.000000066 0.000000127 0.000001151 -0.000004376 0.000000816 0.000000640 -0.000000050 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,17,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HHC3HC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s14;s17;s17;s19;s19;s20;s22;s22;s22;/rC:-.3684,-1.1011,-.5972;.9811,-1.188,-.8027;1.2229,1.0642,-.6183;-.1188,1.2319,-.4099;-1.0248,-1.9697,-.5933;1.4236,-2.1753,-.9656;1.8655,1.9491,-.629;-.5783,2.2087,-.2704;-.984,.138,-.4137;1.8174,-.1279,-.8341;-2.3975,.2782,-.2892;-2.8501,1.3847,-.1511;-3.0706,-.7204,-.3224;-1.9181,-2.2591,-3.8606;-1.0543,-2.8789,-4.112;-2.8904,-2.748,-3.7645;-1.7878,-.9452,-3.6773;-2.6406,-.3101,-3.4245;-.5,-.2071,-3.7781;.5142,-.9765,-4.1774;-.3919,.9676,-3.5252;1.7904,-.3574,-4.2741;1.7271,.5753,-4.8515;2.1854,-.1383,-3.2708;2.4392,-1.0781,-4.7844; Gaussian 16 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 69 C1[X(C8H12BN2O2)] 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 0 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,17,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HHC3HC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s14;s17;s17;s19;s19;s20;s22;s22;s22;/rC:-.3684,-1.1011,-.5972;.9811,-1.188,-.8027;1.2229,1.0642,-.6183;-.1188,1.2319,-.4099;-1.0248,-1.9697,-.5933;1.4236,-2.1753,-.9656;1.8655,1.9491,-.629;-.5783,2.2087,-.2704;-.984,.138,-.4137;1.8174,-.1279,-.8341;-2.3975,.2782,-.2892;-2.8501,1.3847,-.1511;-3.0706,-.7204,-.3224;-1.9181,-2.2591,-3.8606;-1.0543,-2.8789,-4.112;-2.8904,-2.748,-3.7645;-1.7878,-.9452,-3.6773;-2.6406,-.3101,-3.4245;-.5,-.2071,-3.7781;.5142,-.9765,-4.1774;-.3919,.9676,-3.5252;1.7904,-.3574,-4.2741;1.7271,.5753,-4.8515;2.1854,-.1383,-3.2708;2.4392,-1.0781,-4.7844; chk=pyrazine_BH2_a_COOMe.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 12 12 12 12 1 1 1 1 14 14 11 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 2 2 3 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "pyrazine_BH2_a_COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 648 A 571 A 571 867 648 48 47 789.5777144170 25 25 25 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 -0.0173481317 0.000000 1.367822 0.000000 2.687249 2.272709 0.000000 2.353793 2.687021 1.368025 0.000000 1.088724 2.162977 3.775896 3.332383 0.000000 2.121516 1.094070 3.264259 3.781077 2.485064 0.000000 3.780869 3.264015 1.093634 2.121244 4.869488 4.161588 0.000000 3.332493 3.775276 2.162166 1.088449 4.214545 4.869285 2.483594 0.000000 1.395749 2.402374 2.402077 1.394706 2.115762 3.384162 3.383185 2.114868 0.000000 2.404390 1.350645 1.349602 2.403757 3.395346 2.089005 2.087678 3.393700 2.845277 0.000000 2.472798 3.718696 3.719351 2.473263 2.651383 4.591092 4.591410 2.652700 1.425919 4.269430 0.000000 3.540771 4.660647 4.112185 2.747833 3.844368 5.621507 4.773263 2.419565 2.259524 4.953852 1.203431 0.000000 2.742644 4.106733 4.658981 3.540114 2.412295 4.767362 5.620062 3.846262 2.258104 4.950300 1.204690 2.123554 0.000000 3.793806 4.347820 5.605620 5.228029 3.399614 4.422162 6.516757 5.886089 4.301177 5.258899 4.407157 5.282674 4.026733 0.000000 3.998104 4.237076 5.739252 5.610600 3.634366 4.066287 6.630630 6.392762 4.773234 5.153499 5.136648 6.090290 4.804680 1.092483 0.000000 4.370889 5.118011 6.430424 5.896998 3.760667 5.174220 7.383253 6.490218 4.815707 6.133143 4.634460 5.489730 3.998875 1.092537 1.873331 0.000000 3.395029 3.998613 4.739092 4.266255 3.338086 4.379458 5.569143 4.797546 3.531319 4.663600 3.653433 4.357833 3.598741 1.333059 2.113357 2.115075 0.000000 3.712439 4.556409 4.968826 4.221921 3.657949 5.103202 5.763955 4.532674 3.465477 5.159160 3.199226 3.692020 3.158447 2.123904 3.096426 2.474165 1.092929 0.000000 3.306840 3.465412 3.816934 3.682505 3.677679 3.935049 4.490199 4.259836 3.416508 3.747549 4.001093 4.605643 4.337381 2.495697 2.749008 3.488590 1.487702 2.172001 0.000000 3.689503 3.413339 4.163323 4.412608 4.025008 3.546772 4.793275 5.157819 4.201403 3.687200 5.017029 5.753673 5.270372 2.768007 2.466507 3.860123 2.355952 3.311178 1.334208 0.000000 3.585180 3.734131 3.326644 3.138354 4.198132 4.441327 3.800928 3.488354 3.274132 3.650099 3.869063 4.195384 4.503588 3.585187 3.946960 4.483922 2.372846 2.588277 1.206481 2.241845 0.000000 4.328212 3.659964 3.963325 4.593782 4.906436 3.792800 4.314207 5.312763 4.779687 3.447718 5.815724 6.447383 6.275072 4.188134 3.804744 5.280594 3.674957 4.511976 2.348367 1.421673 2.660676 0.000000 5.029978 4.478660 4.291019 4.854440 5.672921 4.770551 4.442492 5.382276 5.218695 4.079450 6.157537 6.610539 6.723719 4.722605 4.496004 5.791985 4.005607 4.679379 2.593113 2.081680 2.530404 1.098845 0.000000 3.820615 2.940003 3.067251 3.920588 4.563801 3.169164 3.382069 4.706220 4.275996 2.464298 5.483304 6.116217 6.054469 4.656660 4.325934 5.728702 4.074618 4.831464 2.733797 2.077763 2.816047 1.100300 1.793857 0.000000 5.041491 4.241742 4.840011 5.569186 5.510002 4.101100 5.173071 6.347046 5.683366 4.110282 6.741008 7.450523 7.098952 4.608088 3.987399 5.677488 4.371635 5.314488 3.226545 2.020986 3.712940 1.095780 1.801523 1.799687 0.000000 C8H12BN2O2(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 0 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,17,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HHC3HC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s14;s17;s17;s19;s19;s20;s22;s22;s22;/rC:-1.1881,.6198,-1.1932;-1.0636,-.6983,-1.5367;-2.0228,-1.3671,.4121;-2.1781,-.0728,.8269;-.8476,1.4336,-1.8312;-.606,-.948,-2.4986;-2.3615,-2.172,1.0705;-2.609,.192,1.7907;-1.7384,.9881,.0355;-1.4567,-1.7296,-.7581;-1.8005,2.3452,.469;-2.2749,2.5763,1.5505;-1.3796,3.1962,-.2726;2.3779,1.8682,-.8489;2.7624,1.1223,-1.5485;2.5251,2.9233,-1.0909;1.748,1.4997,.2667;1.3561,2.2319,.9772;1.4972,.0876,.6619;2.0605,-.7952,-.1649;.8513,-.2204,1.6333;1.8473,-2.171,.1226;2.0745,-2.3877,1.1756;.8036,-2.4479,-.0889;2.5246,-2.7269,-.5355; 1.0291228 0.7312840 0.5685160 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= 644 644 644 644 644 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -596.558108566508 -596.633172387905 -0.075063821397 -596.865213879663 -0.232041491759 -596.865910284902 -0.000696405238 -596.865953500402 -0.000043215500 -596.865966978074 -0.000013477672 -596.865967956874 -0.000000978801 -596.865968227144 -0.000000270270 -596.865968316173 -0.000000089028 -596.865968375455 -0.000000059283 -596.865968401111 -0.000000025655 -596.865968407198 -0.000000006087 -596.865968407992 -0.000000000794 -596.865968408064 -0.000000000072 -596.865968408 14 0.7820 5.938243892005e+02 -2.970929846105e+03 9.906791222113e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572010226 LenY= 1571589674 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. 0.7820 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 C C C C H H H H N N B H H C H H C H C O O C H H H 13 13 13 13 1 1 1 1 14 14 11 1 1 13 1 1 13 1 13 17 17 13 1 1 1 0.01611 -0.02538 -0.02558 0.01705 -0.00476 0.00123 0.00114 -0.00496 -0.01552 0.04692 0.01019 -0.00350 -0.00353 0.00027 -0.00000 -0.00000 0.00036 0.00009 0.00015 -0.00045 0.00209 0.00139 0.00001 -0.00010 -0.00000 18.11632 -28.53130 -28.75877 19.16368 -21.28360 5.49359 5.11747 -22.17221 -5.01461 15.16158 14.61514 -15.62784 -15.77569 0.29911 -0.01315 -0.00468 0.40201 0.39832 0.16821 0.27307 -1.26902 1.56431 0.06442 -0.46720 -0.00130 6.46436 -10.18068 -10.26184 6.83808 -7.59452 1.96025 1.82604 -7.91160 -1.78934 5.41003 5.21505 -5.57640 -5.62916 0.10673 -0.00469 -0.00167 0.14345 0.14213 0.06002 0.09744 -0.45282 0.55819 0.02298 -0.16671 -0.00047 6.04296 -9.51702 -9.59289 6.39232 -7.09944 1.83247 1.70700 -7.39585 -1.67269 5.05736 4.87509 -5.21289 -5.26220 0.09977 -0.00439 -0.00156 0.13410 0.13286 0.05611 0.09109 -0.42330 0.52180 0.02149 -0.15584 -0.00043 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 0.260772 -0.098580 -0.091580 0.274490 -0.001888 -0.005487 -0.005224 0.001052 0.167771 0.648069 0.090642 -0.001200 -0.002190 0.003037 0.002129 0.001215 0.002561 0.003661 0.003684 0.003070 0.002014 0.005941 0.001180 0.007124 0.001577 -0.178591 0.078077 0.060427 -0.190720 0.003551 0.006953 0.004563 -0.019734 -0.114511 -0.458639 -0.053536 -0.006302 0.007187 -0.001593 -0.001115 -0.000228 -0.000903 -0.001553 -0.002585 -0.001078 -0.000540 -0.002457 -0.000614 -0.002279 -0.000428 -0.082182 0.020503 0.031153 -0.083770 -0.001663 -0.001466 0.000661 0.018682 -0.053260 -0.189430 -0.037106 0.007502 -0.004997 -0.001443 -0.001014 -0.000987 -0.001658 -0.002108 -0.001099 -0.001993 -0.001474 -0.003484 -0.000566 -0.004845 -0.001149 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 -0.019427 0.010323 0.001121 -0.027063 0.010179 0.000627 -0.001243 -0.005321 -0.015377 0.005529 -0.021111 -0.004440 0.004999 0.001341 0.000490 0.001296 0.001712 0.001560 -0.000865 -0.000930 -0.000825 -0.000406 -0.001229 -0.004399 -0.001307 0.206107 -0.073093 -0.075662 0.217261 -0.001625 -0.002677 -0.003548 -0.009974 0.130918 0.550314 0.072432 -0.004090 0.000141 0.000245 -0.000932 -0.000530 0.001051 0.001290 0.003081 0.000067 0.002075 0.001962 0.001167 0.002987 -0.000177 -0.012917 -0.004563 0.016381 -0.011482 -0.020392 -0.000655 0.003038 0.009673 -0.007917 0.003990 -0.004448 0.008371 -0.009527 -0.000123 -0.000023 -0.000278 0.002613 0.001147 -0.000563 0.000032 0.000013 0.000157 -0.000497 -0.000579 0.000246 -0.2543 0.7444 0.6174 0.3424 0.6663 -0.6624 0.9045 -0.0429 0.4244 -0.1827 -0.1757 0.3584 -24.512 -23.582 48.094 -8.747 -8.415 17.161 -8.176 -7.866 16.042 1 C 13 0.9033 -0.0348 0.4275 -0.3964 0.313 0.8631 0.1639 0.9491 -0.2689 -0.1336 0.0524 0.0812 -17.924 7.034 10.89 -6.396 2.51 3.886 -5.979 2.346 3.632 2 C 13 0.9006 -0.043 0.4326 0.3008 0.7801 -0.5486 -0.3139 0.6242 0.7155 -0.128 0.0493 0.0786 -17.174 6.621 10.553 -6.128 2.363 3.765 -5.729 2.208 3.52 3 C 13 0.1237 0.9819 -0.1435 -0.4108 0.1823 0.8933 0.9033 -0.0515 0.4259 -0.1925 -0.186 0.3785 -25.825 -24.961 50.786 -9.215 -8.907 18.122 -8.614 -8.326 16.94 4 C 13 -0.297 0.675 0.6754 0.8992 -0.0403 0.4357 0.3213 0.7367 -0.595 -0.0213 -0.0031 0.0245 -11.38 -1.671 13.051 -4.061 -0.596 4.657 -3.796 -0.557 4.353 5 H 1 0.8955 -0.0196 0.4446 -0.4394 0.1195 0.8903 0.0706 0.9926 -0.0984 -0.0068 -2.0E-4 0.0071 -3.644 -0.124 3.768 -1.3 -0.044 1.345 -1.216 -0.041 1.257 6 H 1 0.9025 -0.0162 0.4304 -0.3587 -0.5817 0.7301 -0.2385 0.8132 0.5308 -0.0069 -0.0 0.0069 -3.678 -0.009 3.687 -1.312 -0.003 1.316 -1.227 -0.003 1.23 7 H 1 0.1371 0.9711 -0.1952 0.9036 -0.0419 0.4263 -0.4058 0.2349 0.8832 -0.0224 -0.0034 0.0258 -11.968 -1.818 13.786 -4.27 -0.649 4.919 -3.992 -0.606 4.598 8 H 1 -0.1263 0.9159 0.3809 -0.4046 -0.3982 0.8233 0.9057 -0.0502 0.4208 -0.1157 -0.1138 0.2295 -4.462 -4.388 8.849 -1.592 -1.566 3.158 -1.488 -1.464 2.952 9 N 14 -0.4253 -0.279 0.861 -0.1281 0.9603 0.2479 0.896 0.0049 0.4441 -0.4625 -0.4583 0.9209 -17.839 -17.677 35.516 -6.365 -6.308 12.673 -5.95 -5.897 11.847 10 N 14 -0.4222 -0.2882 0.8594 -0.0167 0.9504 0.3105 0.9063 -0.1168 0.4061 -0.0712 -0.0546 0.1258 -12.19 -9.351 21.542 -4.35 -3.337 7.687 -4.066 -3.119 7.186 11 B 11 0.2643 0.8985 -0.3505 0.8956 -0.0937 0.435 -0.358 0.4288 0.8294 -0.0109 -0.0027 0.0136 -5.802 -1.452 7.254 -2.07 -0.518 2.588 -1.935 -0.484 2.42 12 H 1 -0.2997 0.5059 0.8089 0.9157 -0.0854 0.3927 0.2678 0.8584 -0.4376 -0.011 -0.0026 0.0136 -5.873 -1.385 7.258 -2.096 -0.494 2.59 -1.959 -0.462 2.421 13 H 1 -0.2581 0.9153 0.3091 0.0411 -0.3092 0.9501 0.9652 0.2579 0.0422 -0.002 -0.0014 0.0034 -0.27 -0.187 0.457 -0.096 -0.067 0.163 -0.09 -0.062 0.152 14 C 13 0.2883 -0.5468 0.786 0.0365 0.8266 0.5617 0.9568 0.1333 -0.2583 -0.0013 -0.0011 0.0024 -0.715 -0.592 1.307 -0.255 -0.211 0.466 -0.238 -0.197 0.436 15 H 1 0.2742 -0.1011 0.9563 -0.4549 0.8625 0.2217 0.8473 0.4958 -0.1905 -0.0011 -0.001 0.0021 -0.592 -0.524 1.117 -0.211 -0.187 0.398 -0.197 -0.175 0.372 16 H 1 0.0565 -0.6694 0.7408 0.5925 -0.5747 -0.5645 0.8036 0.4708 0.3641 -0.0039 -1.0E-4 0.004 -0.529 -0.014 0.542 -0.189 -0.005 0.193 -0.176 -0.005 0.181 17 C 13 -0.01 -0.6116 0.7911 -0.368 0.7379 0.5658 0.9298 0.2855 0.2325 -0.003 -0.0015 0.0045 -1.607 -0.774 2.381 -0.573 -0.276 0.85 -0.536 -0.258 0.794 18 H 1 -0.1441 0.8316 0.5364 -0.4331 -0.5404 0.7214 0.8898 -0.1284 0.438 -0.0028 -0.0025 0.0053 -0.376 -0.339 0.715 -0.134 -0.121 0.255 -0.125 -0.113 0.238 19 C 13 -0.0242 -0.0595 0.9979 0.2079 0.9761 0.0633 0.9778 -0.209 0.0112 -0.002 -0.0013 0.0033 0.144 0.092 -0.237 0.052 0.033 -0.084 0.048 0.031 -0.079 20 O 17 -0.4377 -0.189 0.879 0.0993 0.9615 0.2562 0.8936 -0.1994 0.4021 -0.0025 -6.0E-4 0.0031 0.182 0.045 -0.227 0.065 0.016 -0.081 0.061 0.015 -0.076 21 O 17 -0.1991 -0.1594 0.9669 0.0093 0.9863 0.1646 0.9799 -0.0417 0.1949 -0.0039 -0.0024 0.0063 -0.525 -0.327 0.852 -0.187 -0.117 0.304 -0.175 -0.109 0.284 22 C 13 0.5551 0.7284 -0.4016 -0.1263 0.5511 0.8248 0.8221 -0.4071 0.3979 -0.0013 -0.0011 0.0024 -0.681 -0.574 1.256 -0.243 -0.205 0.448 -0.227 -0.192 0.419 23 H 1 -0.2945 -0.2247 0.9289 0.2807 0.9088 0.3088 0.9135 -0.3516 0.2046 -0.0057 -0.0038 0.0095 -3.016 -2.046 5.061 -1.076 -0.73 1.806 -1.006 -0.682 1.688 24 H 1 PT3313.600S 2025-06-25T20:29:32.000 -19.29826 -19.23582 -14.50176 -14.43420 -10.41706 -10.33694 -10.33505 -10.33263 -10.32626 -10.32356 -10.31171 -10.31050 -6.86028 -1.21609 -1.12294 -1.09408 -1.02064 -0.90517 -0.88474 -0.82189 -0.79426 -0.75283 -0.72682 -0.67824 -0.65554 -0.61310 -0.60509 -0.58224 -0.58056 -0.57252 -0.56710 -0.54051 -0.53434 -0.53123 -0.51234 -0.49233 -0.48941 -0.47051 -0.46790 -0.44765 -0.44106 -0.42685 -0.39462 -0.38032 -0.36802 -0.36457 -0.35695 -0.24536 0.01302 0.03633 0.04528 0.11548 0.12828 0.13365 0.14203 0.14654 0.15506 0.15700 0.15795 0.16597 0.17167 0.18095 0.18945 0.19319 0.19753 0.21107 0.21751 0.23300 0.24405 0.24930 0.25120 0.26366 0.26749 0.27733 0.27805 0.28486 0.29535 0.29905 0.31194 0.31813 0.32127 0.33789 0.34133 0.35536 0.36303 0.36694 0.37446 0.37849 0.38073 0.39327 0.41005 0.41273 0.41794 0.42866 0.43912 0.44742 0.45957 0.46238 0.46593 0.47230 0.47575 0.48374 0.48448 0.49336 0.50482 0.50845 0.51340 0.51745 0.52392 0.53219 0.54114 0.54516 0.54775 0.55874 0.57081 0.57288 0.58747 0.59803 0.60391 0.61359 0.62008 0.62476 0.63786 0.64416 0.65083 0.66874 0.67438 0.68015 0.68165 0.70187 0.70493 0.70967 0.72104 0.72622 0.74420 0.75120 0.75588 0.76227 0.76644 0.78505 0.79709 0.80148 0.80895 0.82624 0.83668 0.84496 0.84729 0.85873 0.87045 0.88601 0.88978 0.89853 0.91186 0.92544 0.93287 0.93949 0.94702 0.96660 0.97393 0.98099 0.99277 1.01065 1.01561 1.01860 1.03814 1.04725 1.05788 1.06153 1.07447 1.08864 1.09019 1.10267 1.11359 1.12470 1.13034 1.13699 1.15553 1.16203 1.16363 1.17877 1.18642 1.18666 1.19984 1.20855 1.23514 1.23625 1.25622 1.25966 1.27741 1.28532 1.30324 1.30959 1.32035 1.33158 1.33436 1.34626 1.35769 1.36027 1.37282 1.38015 1.39110 1.41557 1.42454 1.43103 1.44194 1.44727 1.45023 1.46432 1.47678 1.47921 1.49499 1.50062 1.51266 1.51355 1.52608 1.53199 1.55203 1.55718 1.56917 1.58185 1.59242 1.61408 1.61915 1.63096 1.63929 1.64297 1.65026 1.65458 1.66952 1.67069 1.67810 1.68761 1.70881 1.71867 1.74871 1.75236 1.77448 1.78235 1.78733 1.80435 1.81707 1.82811 1.84091 1.86202 1.87562 1.87768 1.88924 1.90450 1.92842 1.95387 1.98449 1.99732 2.00372 2.02062 2.04703 2.06678 2.07506 2.08520 2.09907 2.10236 2.10682 2.12574 2.13376 2.14299 2.15173 2.16987 2.17674 2.18351 2.19359 2.20933 2.21844 2.23916 2.26652 2.28531 2.30000 2.30998 2.31642 2.35762 2.36470 2.40967 2.44579 2.47103 2.48254 2.48687 2.49630 2.50276 2.52669 2.53716 2.57262 2.58264 2.61359 2.62353 2.64037 2.64938 2.65204 2.66199 2.68286 2.70606 2.71827 2.72640 2.76511 2.76772 2.78794 2.80325 2.81210 2.81553 2.82048 2.83286 2.85628 2.86374 2.87600 2.89034 2.90105 2.91164 2.91941 2.93837 2.95008 2.95420 2.96084 2.97834 2.98803 2.99371 2.99584 3.00777 3.01550 3.02650 3.04616 3.05603 3.07494 3.08466 3.09397 3.09813 3.10127 3.11574 3.12418 3.14136 3.14967 3.15989 3.17523 3.17778 3.19627 3.20248 3.20538 3.20775 3.22137 3.23742 3.25656 3.26454 3.27178 3.29268 3.30391 3.31012 3.32146 3.32559 3.32854 3.34352 3.34872 3.35685 3.36781 3.38165 3.38303 3.39227 3.40425 3.41280 3.42014 3.43586 3.45056 3.46613 3.47614 3.48717 3.49706 3.50201 3.50587 3.51856 3.52915 3.54538 3.56736 3.57185 3.58117 3.59077 3.59698 3.60028 3.60988 3.61883 3.62517 3.65312 3.66785 3.67690 3.68974 3.70362 3.72743 3.73661 3.74224 3.74700 3.75630 3.77436 3.77533 3.79214 3.79693 3.81229 3.81979 3.84535 3.85367 3.85974 3.88387 3.90502 3.91278 3.92521 3.94777 3.95064 3.95660 3.96716 3.97319 3.98609 4.00048 4.01296 4.01695 4.02207 4.02971 4.04460 4.05366 4.06919 4.07895 4.09058 4.09300 4.11625 4.12324 4.13881 4.14926 4.15894 4.16522 4.18658 4.23194 4.23905 4.24557 4.25018 4.26685 4.27983 4.30550 4.31292 4.31629 4.32867 4.33481 4.34240 4.35164 4.35716 4.38271 4.38334 4.39296 4.41733 4.44308 4.46242 4.47192 4.48799 4.50680 4.52034 4.55367 4.57115 4.60374 4.62402 4.64106 4.65109 4.66530 4.66931 4.67439 4.68393 4.71101 4.72150 4.74959 4.77065 4.77773 4.78177 4.80310 4.82035 4.85525 4.87408 4.89056 4.89242 4.90225 4.94063 4.95327 4.95764 4.96970 4.98856 5.02629 5.03760 5.05087 5.05282 5.06422 5.11087 5.12785 5.13651 5.14614 5.15396 5.16989 5.17632 5.19097 5.19569 5.20513 5.21461 5.21997 5.24845 5.25968 5.26493 5.28936 5.30491 5.30935 5.34054 5.35236 5.39118 5.39849 5.42297 5.46140 5.46565 5.47380 5.48210 5.49363 5.50541 5.51243 5.54090 5.59827 5.60870 5.63040 5.65528 5.67598 5.69288 5.70443 5.72179 5.75201 5.77493 5.80994 5.83707 5.91674 6.01826 6.02267 6.07288 6.09065 6.14056 6.16603 6.19270 6.21717 6.31833 6.33699 6.36953 6.49423 6.50768 6.57107 6.66649 6.79148 6.83736 6.84801 6.94339 7.05978 7.08427 7.18143 7.29683 7.53107 7.58967 16.06428 23.02825 23.10348 23.22387 23.42226 23.54191 23.60231 23.65102 23.78537 32.52035 33.00021 44.12656 44.42305 -19.29827 -19.23580 -14.50061 -14.42709 -10.41705 -10.33331 -10.33258 -10.33123 -10.32793 -10.32518 -10.31169 -10.31048 -6.85884 -1.21607 -1.12292 -1.08716 -1.00941 -0.90506 -0.87766 -0.82179 -0.78000 -0.75061 -0.72673 -0.67374 -0.65544 -0.60839 -0.60497 -0.58099 -0.57571 -0.57242 -0.56297 -0.53924 -0.52901 -0.51988 -0.51071 -0.48929 -0.48713 -0.46834 -0.46758 -0.44317 -0.42537 -0.41438 -0.39239 -0.37673 -0.36705 -0.34711 -0.34541 -0.02532 0.01322 0.05216 0.05950 0.11566 0.12904 0.13349 0.14257 0.14688 0.15642 0.15768 0.16281 0.17146 0.17932 0.18122 0.19366 0.19417 0.20020 0.21411 0.21951 0.23637 0.24527 0.25036 0.25463 0.26401 0.26952 0.27995 0.28015 0.28671 0.29557 0.30180 0.31373 0.31880 0.32261 0.33898 0.34368 0.35759 0.36343 0.37026 0.37511 0.37968 0.38211 0.39477 0.41066 0.41489 0.41855 0.42992 0.44084 0.44872 0.46070 0.46426 0.46667 0.47376 0.47634 0.48440 0.48636 0.49528 0.50616 0.51003 0.51569 0.51877 0.52445 0.53307 0.54190 0.54644 0.54883 0.56079 0.57171 0.57481 0.58860 0.59899 0.60568 0.61589 0.62220 0.62839 0.63934 0.64494 0.65267 0.67000 0.67622 0.68142 0.68356 0.70394 0.70695 0.71224 0.72248 0.72744 0.74586 0.75256 0.75789 0.76341 0.76854 0.78677 0.79972 0.80277 0.81085 0.82874 0.83762 0.84664 0.84815 0.86008 0.87162 0.88782 0.89186 0.89990 0.91315 0.92689 0.93352 0.94100 0.94742 0.96812 0.97710 0.98283 0.99315 1.01195 1.01821 1.01951 1.04006 1.04877 1.05900 1.06267 1.07567 1.08926 1.09082 1.10285 1.11516 1.12557 1.13142 1.13815 1.15689 1.16322 1.16494 1.17903 1.18732 1.18858 1.20264 1.20931 1.23596 1.23833 1.25724 1.26174 1.27811 1.28617 1.30479 1.31130 1.32239 1.33238 1.33449 1.34878 1.35920 1.36188 1.37476 1.38218 1.39237 1.41669 1.42617 1.43238 1.44365 1.44833 1.45148 1.46599 1.47770 1.48054 1.49747 1.50362 1.51384 1.51777 1.52742 1.53604 1.55366 1.55898 1.56977 1.58627 1.59424 1.61429 1.62413 1.63785 1.64222 1.64518 1.65273 1.65742 1.67236 1.67318 1.67987 1.68922 1.71047 1.72056 1.74996 1.75451 1.77773 1.78581 1.79176 1.80569 1.81918 1.83212 1.84777 1.86300 1.87794 1.88388 1.89154 1.90725 1.93025 1.95756 1.99079 2.00351 2.00785 2.02196 2.05095 2.06985 2.07874 2.08855 2.10514 2.10767 2.10959 2.12720 2.14023 2.14664 2.15842 2.17353 2.18276 2.18805 2.19824 2.21328 2.22133 2.24788 2.27114 2.28917 2.30451 2.31277 2.32033 2.36326 2.37175 2.41040 2.44879 2.48190 2.48878 2.49207 2.49895 2.50658 2.53150 2.54206 2.57630 2.58613 2.61666 2.62543 2.64426 2.65093 2.65290 2.66540 2.68515 2.70686 2.72268 2.72933 2.76587 2.76997 2.78827 2.80600 2.81419 2.81669 2.82344 2.83539 2.85681 2.86469 2.87699 2.89099 2.90170 2.91256 2.92042 2.93886 2.95348 2.95521 2.96124 2.98001 2.98938 2.99567 2.99714 3.01025 3.01636 3.02890 3.04874 3.05923 3.07598 3.08709 3.09588 3.09954 3.10531 3.11980 3.13045 3.14338 3.15394 3.16175 3.17601 3.17913 3.19882 3.20504 3.20771 3.21020 3.22188 3.23866 3.26002 3.26662 3.27276 3.29395 3.30628 3.31257 3.32204 3.33120 3.33194 3.34501 3.35134 3.35976 3.37025 3.38215 3.38325 3.39284 3.40511 3.41388 3.42172 3.43711 3.45268 3.46834 3.47854 3.48923 3.49851 3.50418 3.50743 3.51987 3.52968 3.55143 3.56823 3.57222 3.58179 3.59279 3.59900 3.60060 3.61050 3.62049 3.62547 3.65371 3.66903 3.67751 3.69163 3.70534 3.72782 3.73900 3.74612 3.74775 3.75735 3.77545 3.77906 3.79417 3.80083 3.81625 3.82159 3.84626 3.85492 3.86271 3.88509 3.90560 3.91297 3.93075 3.94806 3.95115 3.96208 3.97128 3.97389 3.98639 4.00158 4.01393 4.01761 4.02389 4.03064 4.04550 4.05482 4.07006 4.07952 4.09088 4.09367 4.11760 4.12404 4.13937 4.15044 4.15933 4.16629 4.18751 4.23472 4.24214 4.24689 4.25173 4.26875 4.28126 4.30869 4.31496 4.31666 4.32927 4.34051 4.34384 4.35260 4.35796 4.38411 4.38762 4.39603 4.41772 4.44402 4.46407 4.47369 4.48875 4.51149 4.52074 4.55754 4.57320 4.60401 4.62545 4.64165 4.65157 4.66914 4.67138 4.67768 4.68510 4.71107 4.72191 4.74976 4.77101 4.77934 4.78250 4.80946 4.82288 4.85636 4.87678 4.89231 4.89678 4.91612 4.94178 4.95772 4.96125 4.98277 4.98869 5.02742 5.04764 5.05359 5.05791 5.06553 5.11152 5.12932 5.13870 5.15059 5.16517 5.17529 5.18179 5.19352 5.20212 5.20850 5.21641 5.22351 5.24958 5.26025 5.27578 5.28962 5.30709 5.31127 5.34177 5.35434 5.39238 5.40007 5.42382 5.46639 5.47407 5.47732 5.48657 5.49589 5.50783 5.51616 5.54220 5.59837 5.60877 5.63172 5.65697 5.67619 5.69412 5.70711 5.72575 5.75210 5.77525 5.81644 5.83919 5.91677 6.02123 6.02527 6.07378 6.09309 6.14381 6.16610 6.19517 6.21724 6.31837 6.33701 6.37232 6.49426 6.50773 6.57109 6.66651 6.79314 6.83737 6.84801 6.94340 7.05977 7.08429 7.18146 7.29686 7.53108 7.58966 16.06819 23.02901 23.10541 23.22538 23.42233 23.54279 23.60398 23.65105 23.78541 32.52797 33.00250 44.12657 44.42304 2-A. 0.9917 1.0917 -1.3205 1.9797 -75.1821 -76.1833 -77.3254 -0.6123 -5.4724 -4.0590 1.0482 0.0469 -1.0951 -0.6123 -5.4724 -4.0590 20.9299 -17.2930 -11.6541 31.0884 -8.1124 7.8984 4.0761 -3.8469 4.8305 4.8426 -1549.5803 -1112.3048 -470.9560 2.3951 -30.7819 18.4581 -42.1403 -12.7873 -7.1146 -418.2246 -318.0768 -258.3129 -28.8175 -16.2700 7.5562 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2025-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-596.8659684 S2=0.781996 S2-1=0. S2A=0.750667 RMSD=7.879e-09 Dipole=-0.3171921,-0.6979264,-0.1375728 Quadrupole=-1.6405485,3.0283694,-1.3878209,2.509392,-2.2541197,2.8689801 PG=C01 [X(C8H12B1N2O2)] 0 -0.3683935439 -1.1011144917 -0.5971532574 0 0.9810972904 -1.1880320546 -0.8027173858 0 1.2228540446 1.0642468761 -0.6183303074 0 -0.1187688688 1.2319037555 -0.4099251613 0 -1.0247956451 -1.9697004955 -0.5932917576 0 1.4236085055 -2.1752748931 -0.965578671 0 1.8655072956 1.9490735456 -0.6289976527 0 -0.5783119288 2.2086693098 -0.2703924362 0 -0.9840071625 0.1380333403 -0.4137236277 0 1.8174414437 -0.1279456406 -0.8341282427 0 -2.3975475807 0.2781651942 -0.2891765568 0 -2.8501150918 1.3846736037 -0.151085479 0 -3.0705630191 -0.7204450141 -0.3224361178 0 -1.9181087427 -2.2591114461 -3.860646214 0 -1.0542543919 -2.8788753554 -4.111978003 0 -2.8904119938 -2.7480002071 -3.764465246 0 -1.7878051912 -0.9451697398 -3.6772785233 0 -2.6405826317 -0.310076705 -3.4244520372 0 -0.5000457732 -0.2070898071 -3.7781248784 0 0.5142496402 -0.9764615992 -4.1773541012 0 -0.3919062346 0.9676108871 -3.5251797491 0 1.7904208342 -0.3574441638 -4.2740935445 0 1.7270509768 0.5753285208 -4.851483564 0 2.1853800339 -0.1382806591 -3.27078154 0 2.4392149848 -1.0780959211 -4.7844481759