Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 57 58 284 (5D, 7F) def2SVP 78 78 C1[X(C9H12BN4O2)] C1[X(C9H12BN4O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 206.93289999999996 0 2 AuxInfo=1/0/N:21,2,12,13,5,25,27,9,11,1,16,18,7,8,10,20/E:(3,4)(6,7)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nB4CHHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.3883,-.132,-.0301;-.2788,-1.6562,-.4081;-.0255,-2.3429,.4167;.2353,-1.9823,-1.3282;-1.7278,-1.6337,-.611;-2.182,-1.0512,-1.4239;-.3196,.3378,1.2392;.1754,.7104,-1.2773;-1.7472,1.724,-.1706;-2.791,2.3582,-.2767;1.9576,-.3713,.3473;3.7083,.0987,1.746;4.0991,.4207,.4997;4.2885,.1382,2.6676;5.0714,.7844,.1683;2.3137,-.094,1.7517;1.9573,-.8044,2.3814;2.9693,.447,-.3435;3.1286,.1483,-1.2986;-2.5184,-1.8452,.4766;-3.7961,-1.2865,.4137;-4.3339,-1.5748,1.3282;-3.7553,-.1837,.3552;-4.3644,-1.6608,-.4608;-1.2937,1.145,1.1262;-1.8855,1.486,2.0028;-.8149,1.5044,-1.3139;-1.0659,2.0981,-2.2189; /usr/local/CompChem/Gaussian/g16/g16 Output=19_p_OMe_n.log chk=19_p_OMe_n.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 12 1 1 12 1 14 14 12 16 12 12 12 1 1 14 1 14 1 16 12 1 1 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 1 1 2 1 2 1 0 0 1 1 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 12 12 12 13 13 16 18 20 21 21 21 25 27 2 7 8 11 3 4 5 6 20 25 27 10 25 27 16 18 13 14 16 15 18 17 19 21 22 23 24 26 28 1.7062 1.5275 1.52 1.6317 1.1027 1.1033 1.4634 1.0983 1.3611 1.2701 1.2698 1.2259 1.4908 1.4915 1.4751 1.4732 1.3452 1.0898 1.4078 1.0898 1.41 1.014 1.0133 1.396 1.0994 1.1051 1.1081 1.1113 1.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 25 1 1 16 13 13 14 12 12 15 11 11 12 11 11 13 5 20 20 20 22 22 23 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 12 12 12 13 13 13 16 16 16 18 18 18 20 21 21 21 21 21 21 25 25 25 27 27 27 7 8 11 8 11 11 3 4 5 4 5 5 6 20 20 25 27 25 27 27 16 18 18 14 16 16 15 18 18 12 17 17 13 19 19 21 22 23 24 23 24 24 9 26 26 9 28 28 106.1195 104.9853 107.2359 116.5173 107.3735 113.941 107.5078 105.4618 113.8346 109.4349 109.9229 110.5047 121.351 117.5128 115.6978 118.4865 118.6487 122.3609 122.8207 114.7963 115.141 118.0722 100.1546 128.3241 108.9219 121.9376 128.3783 109.0114 121.79 105.1287 112.0112 116.5206 105.0371 112.7237 115.6082 115.6857 107.7748 111.5885 111.6997 108.8984 108.4847 108.3162 123.8873 122.2222 113.8901 123.8821 122.2628 113.854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 7 8 8 8 11 11 11 2 8 11 2 7 11 2 2 7 7 8 8 1 1 3 3 4 4 2 6 1 1 1 1 10 10 27 27 10 10 25 25 1 1 18 18 1 1 16 16 14 14 16 16 13 13 14 14 12 12 15 15 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 20 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 20 20 25 25 27 27 25 25 25 25 27 27 27 27 16 16 16 16 18 18 18 18 13 13 13 13 16 16 16 16 18 18 18 18 21 21 21 3 4 5 3 4 5 3 4 5 25 25 25 27 27 27 16 18 16 18 16 18 6 20 6 20 6 20 21 21 9 26 9 28 7 26 7 26 8 28 8 28 12 17 12 17 13 19 13 19 15 18 15 18 11 17 11 17 11 19 11 19 22 23 24 -63.6182 179.6859 58.3857 172.4324 55.7365 -65.5637 50.907 -65.789 172.9109 -97.8844 18.5389 147.6845 98.3677 -18.6823 -144.6022 -113.6818 128.2179 0.0 -118.1003 130.5991 12.4988 62.6926 -90.1586 -176.6475 30.5013 -55.7567 151.3921 154.0273 -0.3493 -3.4133 176.8124 3.7018 -175.8863 170.208 -10.0007 -11.4546 168.3366 -170.3404 9.2787 11.3308 -169.0501 -159.9304 72.6094 -32.1845 -159.6447 157.912 -75.382 32.1317 158.8377 -0.0461 -169.6728 169.62 -0.0067 21.1692 145.837 -168.3764 -43.7086 -21.1771 -146.0888 168.3821 43.4704 177.3285 -63.1573 58.2563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 300 A 284 A 484 300 1070.5804337970 28 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 22 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00550 0.00579 0.00726 0.00934 0.01007 0.01168 0.01253 0.01534 0.01750 0.01869 0.02054 0.02156 0.02404 0.02886 0.03438 0.03890 0.04284 0.04631 0.04659 0.04959 0.05835 0.06697 0.08478 0.10007 0.10354 0.10754 0.10893 0.13013 0.15561 0.15849 0.15966 0.15998 0.16000 0.16012 0.16039 0.16217 0.16391 0.16632 0.17049 0.19148 0.19469 0.21314 0.22120 0.22161 0.22725 0.23798 0.24900 0.25371 0.28159 0.28870 0.29764 0.32123 0.32477 0.32488 0.32823 0.32844 0.33052 0.33335 0.33399 0.33749 0.34082 0.34380 0.34833 0.34839 0.36096 0.40775 0.41791 0.44174 0.45285 0.45610 0.48586 0.52956 0.53882 0.64369 0.71174 0.76559 0.95122 -2.15071605e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.27359 2.84001 2.84379 3.03599 2.07850 2.07873 2.73290 2.06924 2.52257 2.41019 2.41089 2.31787 2.82529 2.82598 2.52591 2.52688 2.57078 2.05059 2.60847 2.05060 2.61022 1.92189 1.91988 2.66839 2.07217 2.08139 2.08602 2.08888 2.08903 1.85869 1.84815 1.87867 2.08588 1.88402 1.89894 1.88530 1.85274 1.91942 1.92560 1.92795 1.95035 2.15996 2.06900 2.05212 1.99466 1.99590 2.13807 2.13724 2.00275 2.20751 2.23178 1.84390 2.28202 1.85345 2.14771 2.28256 1.85332 2.14730 1.93757 2.09155 2.25113 1.93653 2.10105 2.24259 2.03548 1.86865 1.93155 1.93585 1.91800 1.90370 1.90569 2.15026 2.13028 2.00231 2.14876 2.13222 2.00208 -1.04246 -3.10773 1.06283 3.00313 0.93787 -1.17476 0.97434 -1.09093 3.07963 -1.51763 0.57188 2.75236 1.53182 -0.56301 -2.73634 -1.58870 1.55316 0.41132 -2.73000 2.69929 -0.44204 1.47730 -1.73575 -2.72651 0.34363 -0.57567 2.49447 2.92977 -0.27883 -0.11622 3.05428 0.09861 -3.06097 2.93974 -0.22882 -0.30808 2.80655 -2.92983 0.22853 0.31793 -2.80690 -3.13698 -0.07050 0.00439 3.07088 3.13685 0.07176 -0.00452 -3.06961 -0.00011 -3.13887 3.13856 -0.00020 -0.00264 -3.06039 3.13632 0.07856 0.00297 3.06022 -3.13606 -0.07881 3.06059 -1.13254 0.98540 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00013 0.00006 -0.00000 0.00002 0.00000 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00006 -0.00003 -0.00010 0.00004 -0.00001 0.00006 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00010 0.00009 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00005 0.00005 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00010 0.00009 0.00006 0.00010 0.00010 0.00007 0.00000 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00010 -0.00017 -0.00013 -0.00021 -0.00017 -0.00028 -0.00024 0.00006 -0.00017 0.00004 -0.00019 -0.00001 -0.00024 -0.00003 -0.00025 -0.00004 -0.00001 0.00002 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00003 0.00002 -0.00000 0.00001 -0.00007 0.00005 -0.00003 -0.00000 0.00005 0.00004 0.00010 -0.00007 -0.00005 -0.00003 -0.00001 -0.00009 -0.00000 -0.00004 0.00005 0.00046 0.00046 0.00047 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00004 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00004 0.00003 -0.00001 -0.00000 -0.00002 0.00009 -0.00004 0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00006 -0.00002 -0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00001 -0.00004 -0.00002 -0.00000 0.00001 0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00020 -0.00020 -0.00017 -0.00019 -0.00019 -0.00016 -0.00017 -0.00016 -0.00013 0.00011 0.00009 0.00005 -0.00002 -0.00005 -0.00002 -0.00006 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00011 0.00015 0.00021 0.00026 0.00015 0.00020 0.00005 0.00009 -0.00001 0.00005 -0.00008 0.00005 -0.00006 -0.00010 -0.00010 -0.00015 0.00010 -0.00002 0.00015 0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00000 0.00003 -0.00000 0.00003 -0.00002 0.00003 -0.00014 -0.00009 0.00010 0.00006 -0.00001 -0.00004 0.00006 0.00003 0.00010 0.00007 0.00008 0.00005 0.00008 -0.00016 0.00005 0.00004 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00001 0.00009 -0.00003 -0.00011 0.00002 0.00009 0.00002 0.00002 -0.00004 -0.00005 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00014 0.00015 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00007 0.00005 -0.00000 0.00006 -0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00005 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00011 -0.00011 -0.00011 -0.00009 -0.00010 -0.00009 -0.00016 -0.00017 -0.00017 0.00011 0.00012 0.00003 -0.00004 -0.00007 0.00009 -0.00023 -0.00019 -0.00019 -0.00015 -0.00030 -0.00025 0.00017 -0.00002 0.00026 0.00007 0.00014 -0.00005 0.00002 -0.00016 -0.00005 0.00004 -0.00006 0.00005 -0.00001 -0.00009 -0.00007 -0.00015 0.00008 -0.00003 0.00014 0.00003 -0.00001 0.00000 -0.00004 -0.00003 0.00001 -0.00004 0.00004 -0.00000 -0.00002 0.00008 -0.00009 0.00000 0.00002 0.00002 -0.00005 -0.00005 -0.00003 0.00003 0.00006 0.00012 0.00054 0.00050 0.00055 3.27343 2.84006 2.84383 3.03598 2.07850 2.07874 2.73294 2.06924 2.52256 2.41018 2.41088 2.31788 2.82529 2.82598 2.52593 2.52689 2.57080 2.05059 2.60845 2.05059 2.61021 1.92190 1.91987 2.66841 2.07217 2.08138 2.08602 2.08888 2.08904 1.85873 1.84816 1.87876 2.08585 1.88391 1.89896 1.88538 1.85277 1.91943 1.92555 1.92790 1.95032 2.15997 2.06897 2.05212 1.99465 1.99589 2.13806 2.13725 2.00274 2.20737 2.23193 1.84389 2.28200 1.85344 2.14774 2.28254 1.85333 2.14731 1.93758 2.09148 2.25118 1.93653 2.10112 2.24253 2.03547 1.86864 1.93154 1.93583 1.91798 1.90370 1.90574 2.15026 2.13029 2.00231 2.14876 2.13222 2.00208 -1.04256 -3.10784 1.06273 3.00304 0.93777 -1.17485 0.97418 -1.09110 3.07947 -1.51752 0.57200 2.75240 1.53179 -0.56308 -2.73626 -1.58893 1.55297 0.41113 -2.73016 2.69899 -0.44229 1.47747 -1.73577 -2.72625 0.34370 -0.57552 2.49443 2.92979 -0.27900 -0.11627 3.05431 0.09855 -3.06092 2.93972 -0.22892 -0.30815 2.80640 -2.92975 0.22850 0.31806 -2.80687 -3.13699 -0.07049 0.00435 3.07085 3.13686 0.07173 -0.00448 -3.06961 -0.00013 -3.13879 3.13847 -0.00019 -0.00261 -3.06038 3.13627 0.07851 0.00294 3.06025 -3.13600 -0.07869 3.06113 -1.13203 0.98595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000953 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.027163e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 12 12 12 13 13 16 18 20 21 21 21 25 27 2 7 8 11 3 4 5 6 20 25 27 10 25 27 16 18 13 14 16 15 18 17 19 21 22 23 24 26 28 1.7323 1.5029 1.5049 1.6066 1.0999 1.1 1.4462 1.095 1.3349 1.2754 1.2758 1.2266 1.4951 1.4954 1.3367 1.3372 1.3604 1.0851 1.3803 1.0851 1.3813 1.017 1.016 1.4121 1.0965 1.1014 1.1039 1.1054 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 25 1 1 16 13 13 14 12 12 15 11 11 12 11 11 13 5 20 20 20 22 22 23 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 12 12 12 13 13 13 16 16 16 18 18 18 20 21 21 21 21 21 21 25 25 25 27 27 27 7 8 11 8 11 11 3 4 5 4 5 5 6 20 20 25 27 25 27 27 16 18 18 14 16 16 15 18 18 12 17 17 13 19 19 21 22 23 24 23 24 24 9 26 26 9 28 28 106.495 105.8915 107.6396 119.5123 107.9461 108.8011 108.0196 106.1544 109.9745 110.3285 110.4634 111.7466 123.7567 118.5449 117.5779 114.2858 114.3567 122.5024 122.4549 114.7492 126.4808 127.8716 105.6476 130.7503 106.1949 123.0547 130.7813 106.1874 123.0311 111.0145 119.8369 128.9801 110.955 120.3815 128.4908 116.6243 107.0657 110.6697 110.916 109.8931 109.0738 109.1881 123.201 122.0561 114.7242 123.1149 122.167 114.7108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 7 7 7 8 8 8 11 11 11 2 8 11 2 7 11 2 2 7 7 8 8 1 1 3 3 4 4 2 6 1 1 1 1 10 10 27 27 10 10 25 25 1 1 18 18 1 1 16 16 14 14 16 16 13 13 14 14 12 12 15 15 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 20 20 25 25 27 27 25 25 25 25 27 27 27 27 16 16 16 16 18 18 18 18 13 13 13 13 16 16 16 16 18 18 18 18 21 21 3 4 5 3 4 5 3 4 5 25 25 25 27 27 27 16 18 16 18 16 18 6 20 6 20 6 20 21 21 9 26 9 28 7 26 7 26 8 28 8 28 12 17 12 17 13 19 13 19 15 18 15 18 11 17 11 17 11 19 11 19 22 23 -59.7285 -178.0596 60.8958 172.0668 53.7357 -67.3089 55.8256 -62.5055 176.4499 -86.9538 32.7664 157.6988 87.7671 -32.2583 -156.781 -91.0257 88.9896 23.5671 -156.4177 154.6578 -25.3269 84.643 -99.451 -156.2173 19.6887 -32.9832 142.9228 167.8637 -15.976 -6.6588 174.9973 5.6499 -175.3808 168.4345 -13.1107 -17.6514 160.8034 -167.8669 13.0936 18.2159 -160.8237 -179.7358 -4.0393 0.2517 175.9482 179.7282 4.1118 -0.259 -175.8755 -0.0065 -179.844 179.8261 -0.0113 -0.1511 -175.3477 179.6977 4.5011 0.1703 175.3379 -179.6829 -4.5153 175.3589 -64.8896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0204226256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93289999999996 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0 0 0 206.93289999999996 AuxInfo=1/0/N:21,2,12,13,5,25,27,9,11,1,16,18,7,8,10,20/E:(3,4)(6,7)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nB4CHHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.3985,.2021,.1406;-.1807,-1.3829,-.2507;.0391,-2.045,.5996;.3818,-1.7034,-1.14;-1.604,-1.3403,-.5035;-2.0423,-1.0807,-1.4728;-.3308,.6281,1.3837;.2562,1.0151,-1.1177;-1.9426,1.5417,-.2031;-3.0985,1.8888,-.4218;1.9589,.075,.5012;3.8582,-.1819,1.6596;4.1926,-.001,.3535;4.4803,-.3367,2.5352;5.1627,.0329,-.1317;2.4799,-.1317,1.7147;1.8706,-.1626,2.5284;3.0027,.1515,-.3311;2.8617,.3695,-1.3133;-2.4365,-1.7126,.4713;-3.8033,-1.4104,.2861;-4.348,-1.8545,1.1278;-3.9618,-.3206,.2702;-4.1788,-1.8454,-.6564;-1.4546,1.1906,1.1658;-2.1343,1.4811,1.9876;-.8817,1.5751,-1.2565;-1.1523,2.1403,-2.1672; 0.000000 1.732307 0.000000 2.321522 1.099894 0.000000 2.295929 1.100018 1.805672 0.000000 2.608435 1.446188 2.100818 2.116675 0.000000 3.194711 2.247298 3.091474 2.524808 1.094996 0.000000 1.502868 2.595745 2.810207 3.508968 3.009520 3.742832 0.000000 1.504870 2.587111 3.515800 2.721512 3.063584 3.130743 2.598353 0.000000 2.719060 3.414628 4.175645 4.100155 2.917319 2.915323 2.439311 2.438975 0.000000 3.923032 4.387083 5.134454 5.052917 3.559068 3.322329 3.536827 3.535785 1.226566 0.000000 1.606578 2.696051 2.861733 2.888503 3.963170 4.608888 2.515475 2.530631 4.227185 5.451557 0.000000 3.797965 4.626507 4.379500 4.715759 5.988048 6.740611 4.275537 4.703318 6.331658 7.550909 2.239484 0.000000 3.805504 4.626102 4.635754 4.432967 6.010738 6.585979 4.681717 4.323446 6.350614 7.571840 2.239869 1.360399 0.000000 4.762898 5.529963 5.136975 5.672088 6.874540 7.691644 5.040169 5.745782 7.230461 8.434123 3.265548 1.085128 2.226076 0.000000 4.774932 5.529058 5.577034 5.185399 6.914600 7.412830 5.729641 5.100027 7.264024 8.472033 3.265929 2.226349 1.085129 2.777508 0.000000 2.630833 3.536488 3.295619 3.875728 4.801973 5.613420 2.930343 3.779231 5.102587 6.305985 1.336657 1.380346 2.191690 2.171826 3.260911 0.000000 2.828674 3.663325 3.258461 4.248232 4.759387 5.671211 2.604144 4.157799 4.990542 6.132149 2.042960 2.169300 3.185653 2.615529 4.237002 1.017022 0.000000 2.647023 3.534783 3.804393 3.311174 4.845244 5.317253 3.778856 2.984567 5.138540 6.344348 1.337169 2.192323 1.381267 3.261507 2.172426 2.130454 3.091452 0.000000 2.865184 3.668312 4.178080 3.236826 4.849914 5.116401 4.187223 2.691390 5.068309 6.215062 2.048008 3.183677 2.164919 4.234358 2.608462 3.092891 4.003040 1.015958 0.000000 3.436966 2.391306 2.501088 3.246366 1.334886 2.081905 3.278030 4.149243 3.359986 3.769095 4.745075 6.586200 6.847511 7.348063 7.820312 5.311829 5.018413 5.805418 5.965804 0.000000 4.502958 3.662220 3.907068 4.431063 2.337782 2.510669 4.173583 4.932900 3.523726 3.447097 5.954475 7.880012 8.119470 8.650378 9.090996 6.569188 6.227168 7.010101 7.081551 1.412051 0.000000 5.266276 4.414613 4.422910 5.247527 3.233434 3.560638 4.729379 5.871619 4.369387 4.239635 6.625162 8.391807 8.773684 9.067700 9.777605 7.066285 6.595055 7.757882 7.930017 2.026102 1.096543 0.000000 4.393463 3.961882 4.369175 4.771557 2.682857 2.701933 3.914622 4.637061 2.787384 2.470919 5.938436 7.943721 8.161131 8.740677 9.140174 6.604368 6.256270 7.006321 7.038769 2.074843 1.101423 1.799293 0.000000 5.077397 4.045193 4.405545 4.588395 2.628386 2.411682 5.008803 5.297671 4.084014 3.894410 6.534538 8.527937 8.631537 9.351105 9.542927 7.273065 7.040607 7.461071 7.409913 2.079748 1.103874 1.792221 1.797467 0.000000 2.337093 3.201886 3.608455 4.130898 3.035532 3.530804 1.275417 2.858688 1.495077 2.389657 3.652156 5.509384 5.828413 6.279340 6.841882 4.186850 3.839816 4.815333 5.044836 3.142524 3.613322 4.200766 3.061423 4.467664 0.000000 3.385650 4.126650 4.368536 5.123885 3.800972 4.306501 2.084489 3.946535 2.199901 2.626985 4.576196 6.227686 6.700562 6.881673 7.735310 4.895601 4.362738 5.790800 6.090348 3.548340 3.747259 4.094663 3.087956 4.715625 1.105386 0.000000 2.340053 3.201970 4.171112 3.515445 3.096452 2.906338 2.858468 1.275786 1.495446 2.389452 3.661833 5.835905 5.551990 6.839782 6.338587 4.800148 4.991977 4.239244 3.933126 4.026384 4.452926 5.427914 3.925770 4.788656 2.518658 3.478849 0.000000 3.389334 4.126756 5.156734 4.264145 3.884137 3.413094 3.945915 2.085999 2.200135 2.626282 4.589755 6.718847 6.285472 7.744290 6.961562 5.781352 6.040656 4.958881 4.469570 4.843153 5.064982 6.085064 4.459865 5.227686 3.478804 4.319867 1.105468 0.000000 C9H12BN4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93289999999996 AuxInfo=1/0/N:21,2,12,13,5,25,27,9,11,1,16,18,7,8,10,20/E:(3,4)(6,7)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nB4CHHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.4426,.1598,-.088;-.1948,-1.2132,-.9303;.1282,-2.1194,-.3973;.2452,-1.1853,-1.9381;-1.6384,-1.1396,-.9737;-2.1966,-.578,-1.73;-.1161,.1024,1.306;.1448,1.3514,-.9575;-1.9127,1.4463,.3487;-3.0845,1.8036,.4095;2.0356,-.0251,.0092;4.0669,-.5944,.7607;4.2306,.0391,-.432;4.796,-1.0185,1.4435;5.1299,.275,-.9916;2.7078,-.6184,1.0005;2.2088,-.9514,1.8218;2.9632,.3735,-.8675;2.6979,.9119,-1.6872;-2.3404,-1.8569,-.0936;-3.7174,-1.5611,.0089;-4.1519,-2.2888,.7047;-3.8681,-.5397,.3925;-4.2153,-1.6577,-.9715;-1.2542,.6627,1.4384;-1.8194,.6256,2.3876;-.997,1.8814,-.7507;-1.379,2.7158,-1.3671; 1.1015225 0.3413735 0.3096613 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= 299 299 299 299 299 MxSgAt= 28 MxSgA2= 28. 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= 299 299 299 299 299 MxSgAt= 28 MxSgA2= 28. 1 0.7670 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B C H H C H N N C O C C C H H N H N H O C H H H C H C H 11 13 1 1 13 1 14 14 13 17 13 13 13 1 1 14 1 14 1 17 13 1 1 1 13 1 13 1 0.02491 -0.03386 0.00276 0.00697 0.21130 -0.00890 -0.01260 -0.00530 -0.00782 0.02884 -0.02602 0.00034 0.00126 -0.00011 -0.00016 0.02689 0.00024 0.03171 0.00030 0.07494 -0.00048 -0.00026 0.00154 0.00214 0.00446 -0.00060 0.00286 -0.00042 35.72311 -38.05972 12.35518 31.14097 237.53831 -39.78211 -4.07250 -1.71405 -8.78678 -17.48090 -29.24810 0.37867 1.42105 -0.49383 -0.72832 8.68773 1.05778 10.24477 1.32903 -45.43046 -0.53557 -1.18055 6.88821 9.56859 5.01585 -2.68721 3.21704 -1.88423 12.74690 -13.58066 4.40863 11.11187 84.75957 -14.19525 -1.45317 -0.61162 -3.13534 -6.23762 -10.43645 0.13512 0.50707 -0.17621 -0.25988 3.10000 0.37744 3.65559 0.47423 -16.21072 -0.19110 -0.42125 2.45789 3.41431 1.78978 -0.95886 1.14792 -0.67234 11.91595 -12.69536 4.12124 10.38751 79.23425 -13.26988 -1.35844 -0.57175 -2.93095 -5.83100 -9.75612 0.12631 0.47401 -0.16473 -0.24294 2.89792 0.35284 3.41729 0.44332 -15.15397 -0.17865 -0.39379 2.29766 3.19174 1.67311 -0.89636 1.07309 -0.62851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.017722 0.029608 0.011622 0.013157 -0.359889 -0.027551 0.014737 0.012931 0.002166 -0.024629 0.001074 0.002175 0.000691 0.000936 0.001583 -0.023001 -0.000719 -0.019688 -0.001131 -0.198478 0.015198 0.003682 0.002582 0.010886 0.005200 -0.002129 -0.001225 -0.002071 0.001155 -0.034892 -0.006788 -0.006099 0.336346 0.033136 -0.033343 0.003495 0.003305 0.134936 0.008315 -0.000218 0.004914 -0.000889 -0.000593 0.035745 0.001815 0.044005 -0.002526 0.195295 -0.009260 -0.004382 -0.000598 -0.005424 0.006051 -0.001303 0.005945 0.002643 -0.018877 0.005284 -0.004833 -0.007057 0.023543 -0.005585 0.018606 -0.016426 -0.005471 -0.110307 -0.009389 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0.010539 0.001857 0.007924 -0.002037 0.6528 -0.6033 -0.4582 0.0942 -0.5354 0.8393 0.7517 0.591 0.2927 -0.0277 -0.0249 0.0527 -4.749 -4.27 9.019 -1.695 -1.523 3.218 -1.584 -1.424 3.008 1 B 11 0.3618 0.8373 0.4099 -0.0635 -0.4166 0.9069 0.9301 -0.3541 -0.0975 -0.0622 0.0186 0.0435 -8.342 2.499 5.843 -2.977 0.892 2.085 -2.783 0.834 1.949 2 C 13 0.3527 0.8519 -0.3871 -0.0735 0.4376 0.8962 0.9328 -0.2877 0.217 -0.0097 -0.0051 0.0148 -5.175 -2.708 7.882 -1.846 -0.966 2.813 -1.726 -0.903 2.629 3 H 1 0.3246 0.1052 0.94 -0.0063 0.994 -0.1091 0.9458 -0.0295 -0.3233 -0.0098 -0.0061 0.0159 -5.219 -3.243 8.461 -1.862 -1.157 3.019 -1.741 -1.082 2.822 4 H 1 0.751 0.2552 -0.609 0.6231 -0.5791 0.5257 0.2185 0.7743 0.5939 -0.4262 -0.4108 0.837 -57.194 -55.12 112.314 -20.408 -19.668 40.076 -19.078 -18.386 37.464 5 C 13 0.8299 0.1655 -0.5328 0.3481 0.5927 0.7263 -0.436 0.7882 -0.4343 -0.0554 -9.0E-4 0.0563 -29.545 -0.49 30.035 -10.542 -0.175 10.717 -9.855 -0.163 10.018 6 H 1 0.3725 0.8426 -0.3889 0.6313 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2.177 -0.612 -0.164 0.777 -0.573 -0.154 0.726 26 H 1 0.7843 -0.3264 -0.5276 0.2431 -0.6207 0.7454 0.5707 0.7129 0.4075 -0.0122 -0.0086 0.0208 -1.632 -1.155 2.788 -0.582 -0.412 0.995 -0.544 -0.385 0.93 27 C 13 3.37998203e+00 -1.17465771e+00 -8.99980303e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 6 1 1 6 1 7 7 6 8 6 6 6 1 1 7 1 7 1 8 6 1 1 1 6 1 6 1 -0.030040868 -0.011958099 -0.007343828 -0.006006649 -0.007585900 -0.002368969 -0.001106003 -0.000295752 -0.001138202 -0.000524857 -0.000180611 0.001148743 -0.002882012 0.004177700 0.012685809 0.000110781 -0.001980713 -0.001086393 0.008497651 -0.005384351 0.000374838 0.016658906 -0.004993917 0.003875215 -0.009340717 0.003919241 0.000091109 0.010493131 -0.005884681 0.000405291 0.017366483 0.142069446 0.040229936 -0.012377054 0.015921999 0.014985011 -0.003303980 0.023762489 -0.010483327 -0.000960875 -0.002157484 -0.001176513 -0.001081447 -0.002178380 -0.000534508 0.034459977 -0.068104722 -0.083074198 -0.013153307 0.008299528 0.011468731 -0.007059276 -0.098849512 0.046670630 -0.006448526 0.012341016 -0.012451362 0.013627454 0.000247032 -0.010451958 -0.008956227 0.001194978 -0.000723732 0.000872630 0.000172139 -0.000875723 0.000373854 -0.000765744 0.000421751 0.001189854 0.000323621 0.001500057 -0.002134761 0.000398617 0.001769708 0.002370073 -0.002039619 -0.001526636 -0.002467395 0.001554270 -0.004102163 0.001823159 -0.002022592 0.001710682 0.142069446 0.024732451 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7638 0.7645 0.7639 0.7645 0.7643 0.7660 0.7653 0.7655 0.7659 0.7671 0.7670 0.7670 0.7670 0.7670 0.7671 0.7671 0.7671 0.7671 0.7671 0.7671 open 1 1 1 -743.664476189391 -743.664479735680 -0.000003546289 -743.664479945807 -0.000000210127 -743.664479969248 -0.000000023441 -743.664479974812 -0.000000005564 -743.664479975122 -0.000000000309 -743.664479975270 -0.000000000148 -743.664479975324 -0.000000000054 -743.664479975348 -0.000000000025 -743.664479975365 -0.000000000017 -743.664479975371 -0.000000000006 -743.664479975357 0.000000000013 -743.664479975 12 0.7671 7.364229033090e+02 -3.897679605340e+03 1.334962689332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676506 LenY= 1572586065 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. 0.7671 (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 26 27 28 B C H H C H N N C O C C C H H N H N H O C H H H C H C H 11 13 1 1 13 1 14 14 13 17 13 13 13 1 1 14 1 14 1 17 13 1 1 1 13 1 13 1 0.03912 -0.04647 0.00285 0.00639 0.11829 -0.00929 -0.00181 0.00498 -0.01212 0.06345 -0.01165 -0.00045 -0.00021 -0.00004 -0.00005 0.00368 -0.00019 0.00361 -0.00017 0.06734 -0.00328 -0.00032 0.00212 0.00192 0.00394 -0.00058 0.00282 -0.00045 56.10764 -52.24008 12.75569 28.57327 132.98184 -41.54563 -0.58462 1.60826 -13.62431 -38.46145 -13.09320 -0.50951 -0.23188 -0.15893 -0.21797 1.19055 -0.83006 1.16748 -0.78186 -40.82409 -3.68550 -1.43066 9.48155 8.57797 4.42506 -2.57938 3.16765 -2.00231 20.02060 -18.64056 4.55155 10.19565 47.45123 -14.82451 -0.20861 0.57387 -4.86149 -13.72400 -4.67198 -0.18181 -0.08274 -0.05671 -0.07778 0.42482 -0.29618 0.41659 -0.27899 -14.56705 -1.31508 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0.294 -0.099 -0.006 0.105 -0.093 -0.005 0.098 13 C 13 -0.3298 0.2458 0.9115 0.2678 0.9502 -0.1593 0.9053 -0.1916 0.3792 -5.0E-4 -5.0E-4 0.001 -0.286 -0.27 0.556 -0.102 -0.096 0.198 -0.095 -0.09 0.185 14 H 1 0.2477 -0.5273 0.8128 0.0174 0.8412 0.5405 0.9687 0.1198 -0.2175 -6.0E-4 -5.0E-4 0.0011 -0.312 -0.267 0.579 -0.112 -0.095 0.207 -0.104 -0.089 0.193 15 H 1 -0.2905 -0.4169 0.8613 0.9552 -0.1786 0.2358 0.0555 0.8912 0.4501 -0.0144 -0.0108 0.0252 -0.557 -0.417 0.974 -0.199 -0.149 0.347 -0.186 -0.139 0.325 16 N 14 -0.118 0.8582 0.4996 -0.6171 -0.4576 0.6402 0.778 -0.2327 0.5836 -0.0015 1.0E-4 0.0014 -0.819 0.056 0.763 -0.292 0.02 0.272 -0.273 0.019 0.255 17 H 1 0.0895 -0.5015 0.8605 0.9956 0.0201 -0.0919 0.0288 0.865 0.501 -0.0138 -0.0101 0.0239 -0.532 -0.391 0.923 -0.19 -0.14 0.329 -0.177 -0.13 0.308 18 N 14 -0.0917 0.9141 0.3949 0.5041 -0.2994 0.8101 0.8588 0.2733 -0.4334 -0.0015 -0.0 0.0015 -0.779 -0.004 0.783 -0.278 -0.001 0.279 -0.26 -0.001 0.261 19 H 1 -0.1604 -0.6056 0.7795 0.9798 -0.1933 0.0514 0.1195 0.772 0.6243 -0.3574 -0.3267 0.6841 25.859 23.639 -49.498 9.227 8.435 -17.662 8.626 7.885 -16.511 20 O 17 0.1107 0.4631 0.8793 -0.0861 0.8859 -0.4558 0.9901 0.0253 -0.138 -0.0105 -0.0057 0.0162 -1.408 -0.763 2.171 -0.502 -0.272 0.775 -0.47 -0.255 0.724 21 C 13 0.5207 -0.3728 0.768 -0.0883 0.8713 0.4828 0.8492 0.3192 -0.4207 -0.0051 -0.0037 0.0088 -2.729 -1.992 4.722 -0.974 -0.711 1.685 -0.91 -0.665 1.575 22 H 1 0.3869 -0.0998 0.9167 0.2095 0.9776 0.018 0.898 -0.1851 -0.3992 -0.0074 -0.0018 0.0092 -3.941 -0.964 4.905 -1.406 -0.344 1.75 -1.315 -0.322 1.636 23 H 1 -0.0849 -0.1852 0.979 -0.1557 0.973 0.1706 0.9842 0.138 0.1114 -0.0055 -0.0045 0.01 -2.953 -2.392 5.344 -1.054 -0.853 1.907 -0.985 -0.798 1.783 24 H 1 0.8889 -0.458 -0.0049 -0.1319 -0.2663 0.9548 0.4387 0.8481 0.2971 -0.0206 -0.016 0.0366 -2.76 -2.147 4.907 -0.985 -0.766 1.751 -0.921 -0.716 1.637 25 C 13 0.9295 -0.3398 0.1435 0.3542 0.9307 -0.0909 -0.1027 0.1353 0.9855 -0.0037 -0.002 0.0057 -1.975 -1.091 3.066 -0.705 -0.389 1.094 -0.659 -0.364 1.023 26 H 1 0.9372 -0.3337 -0.1015 -0.156 -0.6612 0.7338 0.312 0.6719 0.6717 -0.0116 -0.0084 0.02 -1.551 -1.13 2.681 -0.553 -0.403 0.957 -0.517 -0.377 0.894 27 C 13 PT13934.500S 2024-09-25T17:55:49.000 -19.28632 -19.21086 -14.54159 -14.54022 -14.39294 -14.39210 -10.38180 -10.37753 -10.37690 -10.34471 -10.34301 -10.33743 -10.30581 -10.30504 -10.27463 -6.81817 -1.17776 -1.16169 -1.09442 -1.03692 -0.98230 -0.93348 -0.89927 -0.85240 -0.78296 -0.77193 -0.75376 -0.74356 -0.69383 -0.67371 -0.67011 -0.62530 -0.61664 -0.59477 -0.58705 -0.57579 -0.56438 -0.56180 -0.55578 -0.53369 -0.53038 -0.49657 -0.48644 -0.47396 -0.46925 -0.45215 -0.44689 -0.44035 -0.42136 -0.41067 -0.39909 -0.37005 -0.36210 -0.35376 -0.34542 -0.32552 -0.25806 -0.20509 0.02345 0.06220 0.06650 0.08934 0.11412 0.15172 0.15745 0.16428 0.17230 0.18130 0.19361 0.20780 0.21618 0.22138 0.22233 0.23535 0.23809 0.24184 0.26082 0.26422 0.27183 0.30667 0.31836 0.32693 0.35839 0.36564 0.38085 0.39817 0.40032 0.40408 0.42961 0.43639 0.44698 0.45834 0.46796 0.47366 0.51223 0.51848 0.52475 0.53408 0.54030 0.54762 0.55949 0.56006 0.59070 0.59342 0.60901 0.62137 0.63089 0.63591 0.64164 0.65119 0.67744 0.68805 0.70630 0.70641 0.71478 0.71537 0.72422 0.73696 0.74919 0.76059 0.76487 0.76575 0.76856 0.77211 0.78572 0.78825 0.80213 0.80832 0.81129 0.82536 0.82793 0.82936 0.84412 0.85470 0.86136 0.88727 0.89486 0.91429 0.93341 0.94407 0.97595 0.98547 1.01169 1.01805 1.03655 1.06287 1.08685 1.09651 1.09969 1.13203 1.14802 1.17026 1.18089 1.19688 1.21635 1.22877 1.23951 1.25502 1.26111 1.27662 1.29920 1.30161 1.33229 1.34128 1.35096 1.35119 1.37022 1.38392 1.41202 1.43186 1.45110 1.45612 1.48381 1.51431 1.53297 1.54412 1.56065 1.57521 1.59847 1.60606 1.61923 1.63151 1.65034 1.65519 1.69572 1.72150 1.73370 1.73671 1.76151 1.78263 1.78446 1.81412 1.82920 1.83817 1.85522 1.85872 1.87252 1.87497 1.87763 1.91205 1.92565 1.93006 1.93851 1.94491 1.96306 1.98163 1.98487 1.98911 2.00429 2.01013 2.02589 2.04173 2.05079 2.06305 2.08758 2.09277 2.09906 2.10958 2.13036 2.16002 2.19200 2.19596 2.22471 2.25233 2.26651 2.28440 2.29502 2.31716 2.34258 2.37180 2.39441 2.40799 2.42209 2.42792 2.45971 2.48037 2.49742 2.52191 2.53735 2.56279 2.57032 2.59007 2.64123 2.65082 2.67264 2.69847 2.70597 2.72739 2.74769 2.75663 2.76999 2.79360 2.80874 2.81951 2.84618 2.86786 2.88611 2.90251 2.91160 2.91571 2.92187 2.96710 2.98272 2.98448 2.99397 3.02010 3.03261 3.08930 3.11707 3.18156 3.19335 3.21480 3.23649 3.26403 3.27681 3.30164 3.44542 3.47907 3.51862 3.57235 3.60481 3.65348 3.68964 3.76448 -19.28254 -19.20689 -14.54139 -14.54001 -14.39235 -14.39184 -10.38197 -10.37752 -10.37689 -10.34330 -10.33753 -10.33705 -10.30563 -10.30470 -10.27592 -6.81732 -1.17750 -1.15170 -1.08702 -1.03646 -0.98030 -0.93229 -0.89910 -0.84272 -0.78262 -0.77061 -0.75365 -0.73867 -0.69230 -0.67215 -0.65931 -0.62368 -0.61649 -0.58946 -0.58599 -0.57547 -0.56414 -0.55583 -0.54471 -0.53127 -0.52797 -0.49088 -0.47937 -0.47079 -0.46537 -0.45056 -0.43922 -0.43422 -0.41730 -0.40293 -0.38408 -0.36621 -0.35765 -0.35143 -0.34183 -0.31772 -0.25613 0.00546 0.05783 0.06706 0.08740 0.09733 0.11432 0.15187 0.15801 0.16581 0.17247 0.18585 0.19507 0.20897 0.21760 0.22374 0.22417 0.23804 0.23999 0.24289 0.26158 0.26534 0.27515 0.30693 0.31957 0.32850 0.36003 0.36894 0.38517 0.39844 0.40342 0.40664 0.43123 0.43928 0.44723 0.46398 0.47052 0.47469 0.51306 0.51877 0.52642 0.53808 0.54203 0.54859 0.56157 0.56231 0.59450 0.59597 0.60910 0.62468 0.63362 0.64143 0.64847 0.65366 0.67987 0.68988 0.70651 0.70741 0.71645 0.71809 0.72552 0.73881 0.74961 0.76153 0.76516 0.76637 0.76935 0.77313 0.78828 0.79057 0.80231 0.80852 0.81182 0.82699 0.82882 0.83147 0.84605 0.85562 0.86321 0.88950 0.89682 0.91541 0.93634 0.94683 0.97688 0.98611 1.01286 1.01896 1.03777 1.06556 1.08756 1.09801 1.10333 1.13588 1.15017 1.17349 1.18367 1.19860 1.21737 1.23083 1.24138 1.25680 1.26226 1.27907 1.30251 1.30585 1.33341 1.34294 1.35169 1.35534 1.37217 1.38609 1.41474 1.43279 1.45613 1.46007 1.48626 1.51797 1.53518 1.54493 1.56301 1.58000 1.60015 1.60723 1.62083 1.63317 1.65079 1.65601 1.70217 1.72405 1.73520 1.74143 1.76506 1.78309 1.78477 1.81519 1.83047 1.83954 1.85653 1.86064 1.87400 1.87591 1.87858 1.91457 1.92805 1.93106 1.93906 1.94869 1.96475 1.98496 1.98883 1.99072 2.00723 2.01311 2.03083 2.04498 2.05318 2.06733 2.08787 2.09469 2.10119 2.11024 2.13857 2.16978 2.19544 2.19781 2.22691 2.25450 2.27046 2.28585 2.30087 2.31793 2.34310 2.37347 2.40236 2.40837 2.42398 2.42820 2.46144 2.48169 2.49871 2.52523 2.53837 2.56481 2.57311 2.59398 2.64398 2.65315 2.67375 2.70168 2.70915 2.72802 2.74888 2.75835 2.77022 2.80078 2.81197 2.82065 2.85650 2.87063 2.88639 2.90308 2.91428 2.91893 2.92590 2.96839 2.98440 2.98872 2.99620 3.02279 3.04359 3.09074 3.11761 3.18196 3.20287 3.22284 3.23876 3.27332 3.27797 3.30330 3.44583 3.48099 3.52533 3.57382 3.60514 3.65900 3.68977 3.76863 2-A. 3.09726143e+00 -1.14743429e+00 -3.29111905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8725 -2.9165 -0.8365 8.4369 -67.4417 -98.4218 -87.7160 6.7790 2.5902 -3.6665 17.0848 -13.8953 -3.1894 6.7790 2.5902 -3.6665 117.7730 -5.7378 2.8050 10.7358 -47.6675 -7.6997 14.4668 -4.7988 3.9058 -11.6976 -2889.6870 -875.4495 -486.3293 153.9352 5.8880 19.3610 -18.3924 -1.3087 -16.3238 -752.2629 -566.2908 -222.1109 -77.9357 10.4921 -6.5460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -743.66448 0.767055 0. 0.750123 4.47E-9 8.444E-6 12.3652014,-11.0604538,-1.3047476,5.4658172,1.8702918,1.243916 C01 [X(C9H12B1N4O2)] 3.0686194 -1.1660525 0.4917772 -0.000003018 -0.000023738 0.000021011 0.000005100 0.000021972 0.000011480 -0.000002989 -0.000009335 -0.000004389 0.000002004 -0.000000499 -0.000001451 -0.000011212 -0.000001781 0.000000294 0.000000714 -0.000003533 0.000005219 0.000002417 0.000004705 -0.000001661 0.000002342 0.000003402 -0.000014723 0.000016861 -0.000008176 -0.000001868 -0.000016763 0.000004025 -0.000002692 -0.000012041 0.000005649 -0.000013427 -0.000015000 -0.000003093 0.000018131 -0.000003698 -0.000002486 -0.000021764 0.000004221 0.000001910 -0.000002484 0.000002170 0.000001967 0.000005590 0.000013736 0.000001988 -0.000001023 -0.000001157 0.000002834 -0.000001128 0.000001939 -0.000000647 0.000010427 0.000005562 0.000000688 0.000002103 0.000021133 0.000000534 -0.000005502 -0.000021370 0.000005154 -0.000011073 0.000000104 0.000002445 0.000001601 0.000004185 0.000000018 0.000003983 0.000003650 -0.000004901 0.000004720 -0.000000714 -0.000003551 -0.000004567 0.000000875 0.000003574 -0.000000728 0.000000885 0.000001982 0.000006412 0.000000063 -0.000001109 -0.000002489 206.93289999999996 AuxInfo=1/0/N:21,2,12,13,5,25,27,9,11,1,16,18,7,8,10,20/E:(3,4)(6,7)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nB4CHHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.3985,.2021,.1406;-.1807,-1.3829,-.2507;.0391,-2.045,.5996;.3818,-1.7034,-1.14;-1.604,-1.3403,-.5035;-2.0423,-1.0807,-1.4728;-.3308,.6281,1.3837;.2562,1.0151,-1.1177;-1.9426,1.5417,-.2031;-3.0985,1.8888,-.4218;1.9589,.075,.5012;3.8582,-.1819,1.6596;4.1926,-.001,.3535;4.4803,-.3367,2.5352;5.1627,.0329,-.1317;2.4799,-.1317,1.7147;1.8706,-.1626,2.5284;3.0027,.1515,-.3311;2.8617,.3695,-1.3133;-2.4365,-1.7126,.4713;-3.8033,-1.4104,.2861;-4.348,-1.8545,1.1278;-3.9618,-.3206,.2702;-4.1788,-1.8454,-.6564;-1.4546,1.1906,1.1658;-2.1343,1.4811,1.9876;-.8817,1.5751,-1.2565;-1.1523,2.1403,-2.1672; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 78 C1[X(C9H12BN4O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93289999999996 AuxInfo=1/0/N:21,2,12,13,5,25,27,9,11,1,16,18,7,8,10,20/E:(3,4)(6,7)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nB4CHHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.3985,.2021,.1406;-.1807,-1.3829,-.2507;.0391,-2.045,.5996;.3818,-1.7034,-1.14;-1.604,-1.3403,-.5035;-2.0423,-1.0807,-1.4728;-.3308,.6281,1.3837;.2562,1.0151,-1.1177;-1.9426,1.5417,-.2031;-3.0985,1.8888,-.4218;1.9589,.075,.5012;3.8582,-.1819,1.6596;4.1926,-.001,.3535;4.4803,-.3367,2.5352;5.1627,.0329,-.1317;2.4799,-.1317,1.7147;1.8706,-.1626,2.5284;3.0027,.1515,-.3311;2.8617,.3695,-1.3133;-2.4365,-1.7126,.4713;-3.8033,-1.4104,.2861;-4.348,-1.8545,1.1278;-3.9618,-.3206,.2702;-4.1788,-1.8454,-.6564;-1.4546,1.1906,1.1658;-2.1343,1.4811,1.9876;-.8817,1.5751,-1.2565;-1.1523,2.1403,-2.1672; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 12 1 1 12 1 14 14 12 16 12 12 12 1 1 14 1 14 1 16 12 1 1 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 1 1 2 1 2 1 0 0 1 1 1 0 1 0 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "19_p_OMe_n.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 12 12 12 13 13 16 18 20 21 21 21 25 27 2 7 8 11 3 4 5 6 20 25 27 10 25 27 16 18 13 14 16 15 18 17 19 21 22 23 24 26 28 1.7323 1.5029 1.5049 1.6066 1.0999 1.1 1.4462 1.095 1.3349 1.2754 1.2758 1.2266 1.4951 1.4954 1.3367 1.3372 1.3604 1.0851 1.3803 1.0851 1.3813 1.017 1.016 1.4121 1.0965 1.1014 1.1039 1.1054 1.1055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 25 1 1 16 13 13 14 12 12 15 11 11 12 11 11 13 5 20 20 20 22 22 23 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 12 12 12 13 13 13 16 16 16 18 18 18 20 21 21 21 21 21 21 25 25 25 27 27 27 7 8 11 8 11 11 3 4 5 4 5 5 6 20 20 25 27 25 27 27 16 18 18 14 16 16 15 18 18 12 17 17 13 19 19 21 22 23 24 23 24 24 9 26 26 9 28 28 106.495 105.8915 107.6396 119.5123 107.9461 108.8011 108.0196 106.1544 109.9745 110.3285 110.4634 111.7466 123.7567 118.5449 117.5779 114.2858 114.3567 122.5024 122.4549 114.7492 126.4808 127.8716 105.6476 130.7503 106.1949 123.0547 130.7813 106.1874 123.0311 111.0145 119.8369 128.9801 110.955 120.3815 128.4908 116.6243 107.0657 110.6697 110.916 109.8931 109.0738 109.1881 123.201 122.0561 114.7242 123.1149 122.167 114.7108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 7 8 8 8 11 11 11 2 8 11 2 7 11 2 2 7 7 8 8 1 1 3 3 4 4 2 6 1 1 1 1 10 10 27 27 10 10 25 25 1 1 18 18 1 1 16 16 14 14 16 16 13 13 14 14 12 12 15 15 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 20 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 20 20 25 25 27 27 25 25 25 25 27 27 27 27 16 16 16 16 18 18 18 18 13 13 13 13 16 16 16 16 18 18 18 18 21 21 21 3 4 5 3 4 5 3 4 5 25 25 25 27 27 27 16 18 16 18 16 18 6 20 6 20 6 20 21 21 9 26 9 28 7 26 7 26 8 28 8 28 12 17 12 17 13 19 13 19 15 18 15 18 11 17 11 17 11 19 11 19 22 23 24 -59.7285 -178.0596 60.8958 172.0668 53.7357 -67.3089 55.8256 -62.5055 176.4499 -86.9538 32.7664 157.6988 87.7671 -32.2583 -156.781 -91.0257 88.9896 23.5671 -156.4177 154.6578 -25.3269 84.643 -99.451 -156.2173 19.6887 -32.9832 142.9228 167.8637 -15.976 -6.6588 174.9973 5.6499 -175.3808 168.4345 -13.1107 -17.6514 160.8034 -167.8669 13.0936 18.2159 -160.8237 -179.7358 -4.0393 0.2517 175.9482 179.7282 4.1118 -0.259 -175.8755 -0.0065 -179.844 179.8261 -0.0113 -0.1511 -175.3477 179.6977 4.5011 0.1703 175.3379 -179.6829 -4.5153 175.3589 -64.8896 56.4593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00170 0.00394 0.00412 0.00616 0.00793 0.00932 0.01050 0.01075 0.01303 0.01504 0.01613 0.02100 0.02179 0.02790 0.02970 0.03074 0.03468 0.03836 0.03915 0.04331 0.04618 0.04740 0.05727 0.05819 0.07804 0.08268 0.08468 0.08772 0.09464 0.09596 0.10527 0.10576 0.10852 0.11694 0.12344 0.12684 0.13020 0.13791 0.15605 0.15840 0.15918 0.18927 0.19653 0.20098 0.20638 0.21412 0.22032 0.23664 0.24099 0.24352 0.24545 0.25727 0.29165 0.30435 0.33054 0.33347 0.33458 0.33903 0.34239 0.34507 0.35360 0.35988 0.36685 0.36836 0.38456 0.38570 0.39400 0.43101 0.45983 0.46914 0.47533 0.49144 0.49328 0.53426 0.60630 0.63462 0.74461 0.80808 Angle between quadratic step and forces= 71.25 degrees. 1 2 0.00054473 0.00000015 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.27359 2.84001 2.84379 3.03599 2.07850 2.07873 2.73290 2.06924 2.52257 2.41019 2.41089 2.31787 2.82529 2.82598 2.52591 2.52688 2.57078 2.05059 2.60847 2.05060 2.61022 1.92189 1.91988 2.66839 2.07217 2.08139 2.08602 2.08888 2.08903 1.85869 1.84815 1.87867 2.08588 1.88402 1.89894 1.88530 1.85274 1.91942 1.92560 1.92795 1.95035 2.15996 2.06900 2.05212 1.99466 1.99590 2.13807 2.13724 2.00275 2.20751 2.23178 1.84390 2.28202 1.85345 2.14771 2.28256 1.85332 2.14730 1.93757 2.09155 2.25113 1.93653 2.10105 2.24259 2.03548 1.86865 1.93155 1.93585 1.91800 1.90370 1.90569 2.15026 2.13028 2.00231 2.14876 2.13222 2.00208 -1.04246 -3.10773 1.06283 3.00313 0.93787 -1.17476 0.97434 -1.09093 3.07963 -1.51763 0.57188 2.75236 1.53182 -0.56301 -2.73634 -1.58870 1.55316 0.41132 -2.73000 2.69929 -0.44204 1.47730 -1.73575 -2.72651 0.34363 -0.57567 2.49447 2.92977 -0.27883 -0.11622 3.05428 0.09861 -3.06097 2.93974 -0.22882 -0.30808 2.80655 -2.92983 0.22853 0.31793 -2.80690 -3.13698 -0.07050 0.00439 3.07088 3.13685 0.07176 -0.00452 -3.06961 -0.00011 -3.13887 3.13856 -0.00020 -0.00264 -3.06039 3.13632 0.07856 0.00297 3.06022 -3.13606 -0.07881 3.06059 -1.13254 0.98540 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 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0.00012 -0.00012 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 0.00001 0.00011 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00037 -0.00037 -0.00030 -0.00034 -0.00034 -0.00027 -0.00043 -0.00043 -0.00036 0.00017 0.00015 0.00005 -0.00003 -0.00012 0.00009 -0.00049 -0.00048 -0.00035 -0.00035 -0.00049 -0.00048 0.00021 0.00018 0.00045 0.00041 0.00026 0.00022 0.00013 0.00010 -0.00001 0.00007 -0.00005 0.00003 -0.00009 -0.00017 -0.00015 -0.00023 0.00012 0.00005 0.00018 0.00011 -0.00002 -0.00006 -0.00002 -0.00006 0.00002 0.00003 0.00003 0.00004 -0.00007 0.00004 -0.00011 0.00000 0.00001 0.00007 -0.00002 0.00003 -0.00002 -0.00002 0.00008 0.00008 0.00069 0.00063 0.00072 3.27339 2.84004 2.84387 3.03598 2.07851 2.07874 2.73295 2.06923 2.52255 2.41018 2.41088 2.31790 2.82528 2.82598 2.52592 2.52689 2.57081 2.05059 2.60843 2.05060 2.61021 1.92191 1.91986 2.66845 2.07216 2.08138 2.08600 2.08888 2.08904 1.85882 1.84808 1.87878 2.08583 1.88386 1.89900 1.88551 1.85272 1.91944 1.92552 1.92788 1.95030 2.16001 2.06894 2.05213 1.99465 1.99587 2.13807 2.13726 2.00273 2.20723 2.23207 1.84388 2.28196 1.85344 2.14778 2.28252 1.85332 2.14734 1.93759 2.09142 2.25123 1.93653 2.10117 2.24247 2.03546 1.86863 1.93152 1.93581 1.91797 1.90371 1.90580 2.15025 2.13028 2.00232 2.14876 2.13222 2.00208 -1.04282 -3.10809 1.06253 3.00279 0.93753 -1.17504 0.97391 -1.09135 3.07927 -1.51746 0.57203 2.75241 1.53179 -0.56313 -2.73626 -1.58918 1.55268 0.41097 -2.73035 2.69880 -0.44252 1.47751 -1.73557 -2.72606 0.34404 -0.57540 2.49470 2.92991 -0.27873 -0.11623 3.05435 0.09856 -3.06094 2.93964 -0.22899 -0.30823 2.80632 -2.92971 0.22858 0.31811 -2.80679 -3.13700 -0.07056 0.00437 3.07081 3.13687 0.07180 -0.00449 -3.06957 -0.00018 -3.13883 3.13845 -0.00019 -0.00263 -3.06033 3.13629 0.07859 0.00295 3.06020 -3.13598 -0.07873 3.06128 -1.13191 0.98612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002082 0.000545 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.690119e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 300 A 284 A 284 484 300 58 57 1082.6502065968 28 28 28 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 -0.0206738739 0.000000 1.732307 0.000000 2.321522 1.099894 0.000000 2.295929 1.100018 1.805672 0.000000 2.608435 1.446188 2.100818 2.116675 0.000000 3.194711 2.247298 3.091474 2.524808 1.094996 0.000000 1.502868 2.595745 2.810207 3.508968 3.009520 3.742832 0.000000 1.504870 2.587111 3.515800 2.721512 3.063584 3.130743 2.598353 0.000000 2.719060 3.414628 4.175645 4.100155 2.917319 2.915323 2.439311 2.438975 0.000000 3.923032 4.387083 5.134454 5.052917 3.559068 3.322329 3.536827 3.535785 1.226566 0.000000 1.606578 2.696051 2.861733 2.888503 3.963170 4.608888 2.515475 2.530631 4.227185 5.451557 0.000000 3.797965 4.626507 4.379500 4.715759 5.988048 6.740611 4.275537 4.703318 6.331658 7.550909 2.239484 0.000000 3.805504 4.626102 4.635754 4.432967 6.010738 6.585979 4.681717 4.323446 6.350614 7.571840 2.239869 1.360399 0.000000 4.762898 5.529963 5.136975 5.672088 6.874540 7.691644 5.040169 5.745782 7.230461 8.434123 3.265548 1.085128 2.226076 0.000000 4.774932 5.529058 5.577034 5.185399 6.914600 7.412830 5.729641 5.100027 7.264024 8.472033 3.265929 2.226349 1.085129 2.777508 0.000000 2.630833 3.536488 3.295619 3.875728 4.801973 5.613420 2.930343 3.779231 5.102587 6.305985 1.336657 1.380346 2.191690 2.171826 3.260911 0.000000 2.828674 3.663325 3.258461 4.248232 4.759387 5.671211 2.604144 4.157799 4.990542 6.132149 2.042960 2.169300 3.185653 2.615529 4.237002 1.017022 0.000000 2.647023 3.534783 3.804393 3.311174 4.845244 5.317253 3.778856 2.984567 5.138540 6.344348 1.337169 2.192323 1.381267 3.261507 2.172426 2.130454 3.091452 0.000000 2.865184 3.668312 4.178080 3.236826 4.849914 5.116401 4.187223 2.691390 5.068309 6.215062 2.048008 3.183677 2.164919 4.234358 2.608462 3.092891 4.003040 1.015958 0.000000 3.436966 2.391306 2.501088 3.246366 1.334886 2.081905 3.278030 4.149243 3.359986 3.769095 4.745075 6.586200 6.847511 7.348063 7.820312 5.311829 5.018413 5.805418 5.965804 0.000000 4.502958 3.662220 3.907068 4.431063 2.337782 2.510669 4.173583 4.932900 3.523726 3.447097 5.954475 7.880012 8.119470 8.650378 9.090996 6.569188 6.227168 7.010101 7.081551 1.412051 0.000000 5.266276 4.414613 4.422910 5.247527 3.233434 3.560638 4.729379 5.871619 4.369387 4.239635 6.625162 8.391807 8.773684 9.067700 9.777605 7.066285 6.595055 7.757882 7.930017 2.026102 1.096543 0.000000 4.393463 3.961882 4.369175 4.771557 2.682857 2.701933 3.914622 4.637061 2.787384 2.470919 5.938436 7.943721 8.161131 8.740677 9.140174 6.604368 6.256270 7.006321 7.038769 2.074843 1.101423 1.799293 0.000000 5.077397 4.045193 4.405545 4.588395 2.628386 2.411682 5.008803 5.297671 4.084014 3.894410 6.534538 8.527937 8.631537 9.351105 9.542927 7.273065 7.040607 7.461071 7.409913 2.079748 1.103874 1.792221 1.797467 0.000000 2.337093 3.201886 3.608455 4.130898 3.035532 3.530804 1.275417 2.858688 1.495077 2.389657 3.652156 5.509384 5.828413 6.279340 6.841882 4.186850 3.839816 4.815333 5.044836 3.142524 3.613322 4.200766 3.061423 4.467664 0.000000 3.385650 4.126650 4.368536 5.123885 3.800972 4.306501 2.084489 3.946535 2.199901 2.626985 4.576196 6.227686 6.700562 6.881673 7.735310 4.895601 4.362738 5.790800 6.090348 3.548340 3.747259 4.094663 3.087956 4.715625 1.105386 0.000000 2.340053 3.201970 4.171112 3.515445 3.096452 2.906338 2.858468 1.275786 1.495446 2.389452 3.661833 5.835905 5.551990 6.839782 6.338587 4.800148 4.991977 4.239244 3.933126 4.026384 4.452926 5.427914 3.925770 4.788656 2.518658 3.478849 0.000000 3.389334 4.126756 5.156734 4.264145 3.884137 3.413094 3.945915 2.085999 2.200135 2.626282 4.589755 6.718847 6.285472 7.744290 6.961562 5.781352 6.040656 4.958881 4.469570 4.843153 5.064982 6.085064 4.459865 5.227686 3.478804 4.319867 1.105468 0.000000 C9H12BN4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93289999999996 AuxInfo=1/0/N:21,2,12,13,5,25,27,9,11,1,16,18,7,8,10,20/E:(3,4)(6,7)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nB4CHHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.4426,.1598,-.088;-.1948,-1.2132,-.9303;.1282,-2.1194,-.3973;.2452,-1.1853,-1.9381;-1.6384,-1.1396,-.9737;-2.1966,-.578,-1.73;-.1161,.1024,1.306;.1448,1.3514,-.9575;-1.9127,1.4463,.3487;-3.0845,1.8036,.4095;2.0356,-.0251,.0092;4.0669,-.5944,.7607;4.2306,.0391,-.432;4.796,-1.0185,1.4435;5.1299,.275,-.9916;2.7078,-.6184,1.0005;2.2088,-.9514,1.8218;2.9632,.3735,-.8675;2.6979,.9119,-1.6872;-2.3404,-1.8569,-.0936;-3.7174,-1.5611,.0089;-4.1519,-2.2888,.7047;-3.8681,-.5397,.3925;-4.2153,-1.6577,-.9715;-1.2542,.6627,1.4384;-1.8194,.6256,2.3876;-.997,1.8814,-.7507;-1.379,2.7158,-1.3671; 1.1015225 0.3413735 0.3096613 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= 299 299 299 299 299 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -743.664479975377 -743.664479975 1 0.7671 7.364229036943e+02 -3.897679605765e+03 1.334962689372e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676506 LenY= 1572586065 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. 0.7671 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8436 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.99D-14 1.15D-09 XBig12= 1.84D+02 8.14D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.99D-14 1.15D-09 XBig12= 3.62D+01 1.13D+00. 84 vectors produced by pass 2 Test12= 2.99D-14 1.15D-09 XBig12= 2.07D+00 2.75D-01. 84 vectors produced by pass 3 Test12= 2.99D-14 1.15D-09 XBig12= 6.05D-02 4.87D-02. 84 vectors produced by pass 4 Test12= 2.99D-14 1.15D-09 XBig12= 8.72D-04 4.42D-03. 84 vectors produced by pass 5 Test12= 2.99D-14 1.15D-09 XBig12= 9.47D-06 3.80D-04. 84 vectors produced by pass 6 Test12= 2.99D-14 1.15D-09 XBig12= 9.47D-08 3.59D-05. 63 vectors produced by pass 7 Test12= 2.99D-14 1.15D-09 XBig12= 8.44D-10 2.57D-06. 20 vectors produced by pass 8 Test12= 2.99D-14 1.15D-09 XBig12= 7.45D-12 2.34D-07. 3 vectors produced by pass 9 Test12= 2.99D-14 1.15D-09 XBig12= 7.04D-14 2.39D-08. 1 vectors produced by pass 10 Test12= 2.99D-14 1.15D-09 XBig12= 7.58D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 675 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.933 -5.270 142.968 -3.413 5.095 119.733 194.292 -18.803 151.515 -9.580 -4.084 143.145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B C H H C H N N C O C C C H H N H N H O C H H H C H C H 11 13 1 1 13 1 14 14 13 17 13 13 13 1 1 14 1 14 1 17 13 1 1 1 13 1 13 1 0.03912 -0.04647 0.00285 0.00639 0.11829 -0.00929 -0.00181 0.00498 -0.01212 0.06345 -0.01165 -0.00045 -0.00021 -0.00004 -0.00005 0.00368 -0.00019 0.00361 -0.00017 0.06734 -0.00328 -0.00032 0.00212 0.00192 0.00394 -0.00058 0.00282 -0.00045 56.10763 -52.24009 12.75570 28.57328 132.98181 -41.54562 -0.58460 1.60827 -13.62420 -38.46136 -13.09321 -0.50952 -0.23187 -0.15893 -0.21797 1.19056 -0.83006 1.16748 -0.78186 -40.82410 -3.68551 -1.43066 9.48155 8.57797 4.42502 -2.57938 3.16761 -2.00231 20.02060 -18.64056 4.55155 10.19566 47.45122 -14.82451 -0.20860 0.57387 -4.86145 -13.72397 -4.67198 -0.18181 -0.08274 -0.05671 -0.07778 0.42482 -0.29619 0.41659 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -743.66448 0.767055 0. 0.750123 1.039E-9 8.446E-6 0.2196076 0.2344557 -743.4300243 -743.4290801 -743.4882198 12.365199,-11.0604525,-1.3047466,5.4658184,1.8702918,1.2439164 C01 [X(C9H12B1N4O2)] 3.0686193 -1.1660527 0.4917772 0.8800027 0.0509935 0.1095819 -0.1774718 -0.3585994 -0.1026628 0.1037602 -0.0919815 0.3907143 -0.3247427 0.8173404 0.0670615 0.0888648 0.6003062 0.1036391 -0.0353255 0.2774067 -0.0434495 0.0704159 0.0497086 0.0017727 0.0814247 -0.1282657 0.0729267 -0.018625 0.053374 -0.009254 0.0190885 0.0871031 0.056074 0.0753664 -0.1131893 -0.0563587 0.0811556 -0.0632391 -0.0344065 0.7861279 -0.0300167 -0.1775794 0.2783787 0.1869796 -0.2116843 -0.7554945 -1.3773776 0.2594916 -0.0382281 0.0123748 -0.0629642 -0.0198738 0.0539506 0.0325521 -0.0047061 0.0208773 -0.0136557 -0.8435776 -0.5433893 -0.2218916 0.0680821 -0.1060159 0.0167539 -0.105949 -0.0728125 -0.5806263 -0.9142333 -0.5864276 0.0234938 0.0439143 -0.1503175 0.0875233 -0.0493039 -0.0723267 -0.5135816 1.0135457 -1.1644997 0.0822896 -0.1610163 0.9056421 0.034549 0.1888221 -0.1570223 0.1616179 -1.1059185 1.3002446 -0.0380627 0.1949746 -0.8940641 0.0224489 -0.1320753 0.234799 -0.4006072 0.7066624 0.028174 0.0696195 -0.1213135 0.2507554 -0.0411538 0.0632931 -0.0080024 0.3424735 0.1025827 0.0243732 -0.1919218 -0.0150014 -0.0981165 -0.0188353 -0.0120953 -0.0274277 0.050297 -0.014719 -0.0284297 0.1710139 -0.0101291 -0.0986015 -0.043282 -0.0181905 -0.0304903 0.1460954 0.0745349 0.0059508 -0.0110082 0.0112561 0.1692175 0.01463 -0.0141119 0.0130617 0.086485 0.0650412 0.004203 0.0031382 0.0088469 0.169978 0.0126781 0.0068933 0.0116416 0.0956849 -0.4439902 -0.0280087 0.1502556 0.0889404 -0.1858432 0.0775727 -0.1778536 0.0422916 -0.4629612 0.3349652 0.0051444 -0.0055943 -0.043918 0.2569577 -0.0339572 -0.0111334 -0.0039083 0.3420378 -0.4474871 0.014076 -0.123905 0.0460678 -0.1808116 0.0279364 0.2194655 0.031655 -0.4499884 0.311251 0.0100039 -0.016132 -0.0430313 0.2587148 -0.0089022 -0.0235379 -0.0152296 0.343409 -1.5580275 -1.192371 0.0543222 -0.3293725 -0.7100419 0.1354328 0.7321081 1.1149094 -0.4360156 1.0516193 0.5836018 0.0062094 -0.0046732 0.1514212 0.0232123 0.1133241 0.1122914 0.3014183 -0.0396179 -0.0681443 0.0301693 -0.0619168 0.0551347 0.0587868 0.0994078 0.0772393 -0.0280739 -0.0075867 -0.1243869 0.0014756 0.1059622 0.0133145 -0.0203086 -0.0547982 -0.0364755 0.0498013 -0.0642397 -0.055987 0.0129205 -0.0408463 0.0193928 -0.0722813 -0.145347 -0.1413109 -0.0906418 0.2675685 0.1765196 -0.011931 -0.0917151 -0.1916697 0.0654732 -0.2345107 0.7071871 0.3895755 -0.0843738 0.084494 0.1218877 0.0479561 0.0346873 -0.0528096 0.0986582 -0.0642881 -0.0869454 0.2013701 0.5000482 -0.0308935 -0.0514681 0.1166434 -0.2406248 0.1370203 -0.6718381 0.3139407 0.0019662 0.067307 -0.0694017 0.0317119 -0.0275595 0.1167452 -0.0508504 0.1369966 -0.1228351 192.1305257|-5.2103281|143.3906573|8.1884217|-4.4262324|120.112262 -0.000003012 -0.000023752 0.000021030 0.000005090 0.000021969 0.000011476 -0.000002989 -0.000009333 -0.000004392 0.000002004 -0.000000499 -0.000001450 -0.000011215 -0.000001778 0.000000296 0.000000719 -0.000003537 0.000005232 0.000002414 0.000004710 -0.000001663 0.000002350 0.000003399 -0.000014733 0.000016874 -0.000008180 -0.000001862 -0.000016757 0.000004022 -0.000002693 -0.000012046 0.000005650 -0.000013418 -0.000015007 -0.000003094 0.000018138 -0.000003691 -0.000002484 -0.000021773 0.000004227 0.000001908 -0.000002479 0.000002176 0.000001969 0.000005588 0.000013722 0.000001992 -0.000001031 -0.000001152 0.000002834 -0.000001131 0.000001935 -0.000000650 0.000010429 0.000005562 0.000000689 0.000002097 0.000021149 0.000000539 -0.000005517 -0.000021368 0.000005155 -0.000011073 0.000000100 0.000002442 0.000001605 0.000004184 0.000000020 0.000003983 0.000003649 -0.000004901 0.000004717 -0.000000719 -0.000003550 -0.000004575 0.000000879 0.000003573 -0.000000729 0.000000858 0.000001999 0.000006417 0.000000065 -0.000001113 -0.000002488 206.93289999999996 AuxInfo=1/0/N:21,2,12,13,5,25,27,9,11,1,16,18,7,8,10,20/E:(3,4)(6,7)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nB4CHHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.3985,.2021,.1406;-.1807,-1.3829,-.2507;.0391,-2.045,.5996;.3818,-1.7034,-1.14;-1.604,-1.3403,-.5035;-2.0423,-1.0807,-1.4728;-.3308,.6281,1.3837;.2562,1.0151,-1.1177;-1.9426,1.5417,-.2031;-3.0985,1.8888,-.4218;1.9589,.075,.5012;3.8582,-.1819,1.6596;4.1926,-.001,.3535;4.4803,-.3367,2.5352;5.1627,.0329,-.1317;2.4799,-.1317,1.7147;1.8706,-.1626,2.5284;3.0027,.1515,-.3311;2.8617,.3695,-1.3133;-2.4365,-1.7126,.4713;-3.8033,-1.4104,.2861;-4.348,-1.8545,1.1278;-3.9618,-.3206,.2702;-4.1788,-1.8454,-.6564;-1.4546,1.1906,1.1658;-2.1343,1.4811,1.9876;-.8817,1.5751,-1.2565;-1.1523,2.1403,-2.1672; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C9H12BN4O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93289999999996 AuxInfo=1/0/N:21,2,12,13,5,25,27,9,11,1,16,18,7,8,10,20/E:(3,4)(6,7)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nB4CHHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.3985,.2021,.1406;-.1807,-1.3829,-.2507;.0391,-2.045,.5996;.3818,-1.7034,-1.14;-1.604,-1.3403,-.5035;-2.0423,-1.0807,-1.4728;-.3308,.6281,1.3837;.2562,1.0151,-1.1177;-1.9426,1.5417,-.2031;-3.0985,1.8888,-.4218;1.9589,.075,.5012;3.8582,-.1819,1.6596;4.1926,-.001,.3535;4.4803,-.3367,2.5352;5.1627,.0329,-.1317;2.4799,-.1317,1.7147;1.8706,-.1626,2.5284;3.0027,.1515,-.3311;2.8617,.3695,-1.3133;-2.4365,-1.7126,.4713;-3.8033,-1.4104,.2861;-4.348,-1.8545,1.1278;-3.9618,-.3206,.2702;-4.1788,-1.8454,-.6564;-1.4546,1.1906,1.1658;-2.1343,1.4811,1.9876;-.8817,1.5751,-1.2565;-1.1523,2.1403,-2.1672; chk=19_p_OMe_n.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 12 1 1 12 1 14 14 12 16 12 12 12 1 1 14 1 14 1 16 12 1 1 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 1 1 2 1 2 1 0 0 1 1 1 0 1 0 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "19_p_OMe_n.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 756 A 664 A 664 1020 756 58 57 1082.6502065968 28 28 28 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 -0.0206738739 0.000000 1.732307 0.000000 2.321522 1.099894 0.000000 2.295929 1.100018 1.805672 0.000000 2.608435 1.446188 2.100818 2.116675 0.000000 3.194711 2.247298 3.091474 2.524808 1.094996 0.000000 1.502868 2.595745 2.810207 3.508968 3.009520 3.742832 0.000000 1.504870 2.587111 3.515800 2.721512 3.063584 3.130743 2.598353 0.000000 2.719060 3.414628 4.175645 4.100155 2.917319 2.915323 2.439311 2.438975 0.000000 3.923032 4.387083 5.134454 5.052917 3.559068 3.322329 3.536827 3.535785 1.226566 0.000000 1.606578 2.696051 2.861733 2.888503 3.963170 4.608888 2.515475 2.530631 4.227185 5.451557 0.000000 3.797965 4.626507 4.379500 4.715759 5.988048 6.740611 4.275537 4.703318 6.331658 7.550909 2.239484 0.000000 3.805504 4.626102 4.635754 4.432967 6.010738 6.585979 4.681717 4.323446 6.350614 7.571840 2.239869 1.360399 0.000000 4.762898 5.529963 5.136975 5.672088 6.874540 7.691644 5.040169 5.745782 7.230461 8.434123 3.265548 1.085128 2.226076 0.000000 4.774932 5.529058 5.577034 5.185399 6.914600 7.412830 5.729641 5.100027 7.264024 8.472033 3.265929 2.226349 1.085129 2.777508 0.000000 2.630833 3.536488 3.295619 3.875728 4.801973 5.613420 2.930343 3.779231 5.102587 6.305985 1.336657 1.380346 2.191690 2.171826 3.260911 0.000000 2.828674 3.663325 3.258461 4.248232 4.759387 5.671211 2.604144 4.157799 4.990542 6.132149 2.042960 2.169300 3.185653 2.615529 4.237002 1.017022 0.000000 2.647023 3.534783 3.804393 3.311174 4.845244 5.317253 3.778856 2.984567 5.138540 6.344348 1.337169 2.192323 1.381267 3.261507 2.172426 2.130454 3.091452 0.000000 2.865184 3.668312 4.178080 3.236826 4.849914 5.116401 4.187223 2.691390 5.068309 6.215062 2.048008 3.183677 2.164919 4.234358 2.608462 3.092891 4.003040 1.015958 0.000000 3.436966 2.391306 2.501088 3.246366 1.334886 2.081905 3.278030 4.149243 3.359986 3.769095 4.745075 6.586200 6.847511 7.348063 7.820312 5.311829 5.018413 5.805418 5.965804 0.000000 4.502958 3.662220 3.907068 4.431063 2.337782 2.510669 4.173583 4.932900 3.523726 3.447097 5.954475 7.880012 8.119470 8.650378 9.090996 6.569188 6.227168 7.010101 7.081551 1.412051 0.000000 5.266276 4.414613 4.422910 5.247527 3.233434 3.560638 4.729379 5.871619 4.369387 4.239635 6.625162 8.391807 8.773684 9.067700 9.777605 7.066285 6.595055 7.757882 7.930017 2.026102 1.096543 0.000000 4.393463 3.961882 4.369175 4.771557 2.682857 2.701933 3.914622 4.637061 2.787384 2.470919 5.938436 7.943721 8.161131 8.740677 9.140174 6.604368 6.256270 7.006321 7.038769 2.074843 1.101423 1.799293 0.000000 5.077397 4.045193 4.405545 4.588395 2.628386 2.411682 5.008803 5.297671 4.084014 3.894410 6.534538 8.527937 8.631537 9.351105 9.542927 7.273065 7.040607 7.461071 7.409913 2.079748 1.103874 1.792221 1.797467 0.000000 2.337093 3.201886 3.608455 4.130898 3.035532 3.530804 1.275417 2.858688 1.495077 2.389657 3.652156 5.509384 5.828413 6.279340 6.841882 4.186850 3.839816 4.815333 5.044836 3.142524 3.613322 4.200766 3.061423 4.467664 0.000000 3.385650 4.126650 4.368536 5.123885 3.800972 4.306501 2.084489 3.946535 2.199901 2.626985 4.576196 6.227686 6.700562 6.881673 7.735310 4.895601 4.362738 5.790800 6.090348 3.548340 3.747259 4.094663 3.087956 4.715625 1.105386 0.000000 2.340053 3.201970 4.171112 3.515445 3.096452 2.906338 2.858468 1.275786 1.495446 2.389452 3.661833 5.835905 5.551990 6.839782 6.338587 4.800148 4.991977 4.239244 3.933126 4.026384 4.452926 5.427914 3.925770 4.788656 2.518658 3.478849 0.000000 3.389334 4.126756 5.156734 4.264145 3.884137 3.413094 3.945915 2.085999 2.200135 2.626282 4.589755 6.718847 6.285472 7.744290 6.961562 5.781352 6.040656 4.958881 4.469570 4.843153 5.064982 6.085064 4.459865 5.227686 3.478804 4.319867 1.105468 0.000000 C9H12BN4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93289999999996 AuxInfo=1/0/N:21,2,12,13,5,25,27,9,11,1,16,18,7,8,10,20/E:(3,4)(6,7)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nB4CHHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.4426,.1598,-.088;-.1948,-1.2132,-.9303;.1282,-2.1194,-.3973;.2452,-1.1853,-1.9381;-1.6384,-1.1396,-.9737;-2.1966,-.578,-1.73;-.1161,.1024,1.306;.1448,1.3514,-.9575;-1.9127,1.4463,.3487;-3.0845,1.8036,.4095;2.0356,-.0251,.0092;4.0669,-.5944,.7607;4.2306,.0391,-.432;4.796,-1.0185,1.4435;5.1299,.275,-.9916;2.7078,-.6184,1.0005;2.2088,-.9514,1.8218;2.9632,.3735,-.8675;2.6979,.9119,-1.6872;-2.3404,-1.8569,-.0936;-3.7174,-1.5611,.0089;-4.1519,-2.2888,.7047;-3.8681,-.5397,.3925;-4.2153,-1.6577,-.9715;-1.2542,.6627,1.4384;-1.8194,.6256,2.3876;-.997,1.8814,-.7507;-1.379,2.7158,-1.3671; 1.1015225 0.3413735 0.3096613 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= 748 748 748 748 748 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -744.095592124883 -744.285640039858 -0.190047914975 -744.482624930636 -0.196984890777 -744.482936543339 -0.000311612703 -744.482991836627 -0.000055293288 -744.483006642984 -0.000014806357 -744.483008957928 -0.000002314945 -744.483010108483 -0.000001150554 -744.483010754584 -0.000000646101 -744.483011083877 -0.000000329293 -744.483011188813 -0.000000104936 -744.483011211978 -0.000000023166 -744.483011216542 -0.000000004564 -744.483011218162 -0.000000001620 -744.483011218619 -0.000000000457 -744.483011218664 -0.000000000045 -744.483011218679 -0.000000000015 -744.483011218707 -0.000000000028 -744.483011219 18 0.7671 7.407966195662e+02 -3.903364905909e+03 1.335455742401e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571704730 LenY= 1571132438 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. 0.7671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B C H H C H N N C O C C C H H N H N H O C H H H C H C H 11 13 1 1 13 1 14 14 13 17 13 13 13 1 1 14 1 14 1 17 13 1 1 1 13 1 13 1 0.02854 -0.03054 0.00277 0.00651 0.03768 -0.00947 -0.00305 0.00041 -0.00834 0.02328 -0.00911 -0.00048 -0.00035 -0.00004 -0.00006 0.00165 -0.00018 0.00164 -0.00016 0.03026 -0.00200 -0.00033 0.00202 0.00169 0.00094 -0.00057 0.00053 -0.00041 40.93993 -34.32934 12.38247 29.08894 42.35789 -42.31548 -0.98510 0.13342 -9.37393 -14.11346 -10.24109 -0.53507 -0.39152 -0.17558 -0.24645 0.53210 -0.79012 0.53016 -0.73387 -18.34515 -2.24429 -1.46289 9.02293 7.54090 1.05196 -2.53942 0.60133 -1.82811 14.60839 -12.24956 4.41837 10.37966 15.11435 -15.09922 -0.35151 0.04761 -3.34485 -5.03603 -3.65428 -0.19093 -0.13970 -0.06265 -0.08794 0.18987 -0.28193 0.18917 -0.26186 -6.54601 -0.80082 -0.52200 3.21961 2.69078 0.37537 -0.90613 0.21457 -0.65232 13.65609 -11.45104 4.13035 9.70303 14.12907 -14.11492 -0.32859 0.04450 -3.12681 -4.70774 -3.41606 -0.17848 -0.13060 -0.05857 -0.08221 0.17749 -0.26355 0.17684 -0.24479 -6.11928 -0.74861 -0.48797 3.00973 2.51537 0.35090 -0.84706 0.20058 -0.60979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -0.007618 0.032785 0.009343 0.010146 -0.373518 -0.026550 0.004666 -0.009915 0.011919 -0.288193 -0.000433 0.000346 -0.000231 0.000732 0.000960 -0.011363 0.000915 -0.010287 0.001149 -0.320853 0.015474 0.004834 0.006251 0.009357 -0.009603 -0.003549 -0.007920 -0.002805 0.013284 -0.032254 -0.005014 -0.004470 0.324845 0.013283 0.002083 0.021185 0.000637 0.399092 0.000114 0.000477 0.001456 -0.000434 -0.000475 0.017800 -0.000999 0.014720 -0.001139 0.272822 -0.006604 -0.002542 -0.001727 -0.004098 0.021608 -0.002106 0.003295 0.003380 -0.005666 -0.000531 -0.004329 -0.005676 0.048674 0.013267 -0.006748 -0.011269 -0.012556 -0.110899 0.000319 -0.000823 -0.001225 -0.000297 -0.000485 -0.006437 0.000083 -0.004433 -0.000010 0.048031 -0.008870 -0.002292 -0.004523 -0.005260 -0.012005 0.005656 0.004625 -0.000575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.014181 -0.028327 -0.005710 -0.001917 0.001129 -0.025871 0.037200 0.060799 0.001404 0.212014 -0.001980 -0.000060 0.000163 -0.000269 0.000201 0.001389 -0.000116 0.001002 0.000481 0.093242 0.000458 0.003604 -0.001443 0.002017 0.022278 0.000478 0.006474 0.000468 0.008437 -0.017685 0.001721 -0.004787 0.007050 0.032307 0.034865 0.041305 0.002766 0.117797 -0.001315 0.000442 0.000037 0.000537 -0.000361 0.001838 0.000747 0.000249 -0.000542 0.081394 -0.003025 -0.004920 -0.005865 0.001527 0.006768 -0.001080 0.006017 -0.000462 0.015847 -0.034263 0.000388 0.000527 0.540781 -0.005519 0.034216 0.062077 0.004416 0.413274 -0.000692 0.001046 0.001874 -0.000108 0.000007 0.016255 -0.000858 0.016603 -0.000609 0.514338 -0.002191 -0.001263 0.001150 0.000326 0.012541 0.001028 0.011814 -0.003021 0.7672 -0.0255 -0.6409 0.4971 -0.6079 0.6192 0.4054 0.7936 0.4537 -0.0151 -0.0145 0.0296 -2.592 -2.474 5.066 -0.925 -0.883 1.808 -0.864 -0.825 1.69 1 B 11 0.3217 0.7985 0.5087 -0.0134 -0.5334 0.8457 0.9467 -0.2789 -0.1609 -0.0655 0.0214 0.0441 -8.789 2.866 5.923 -3.136 1.023 2.113 -2.932 0.956 1.976 2 C 13 0.3368 0.8891 -0.3099 0.0163 0.3236 0.946 0.9414 -0.3237 0.0945 -0.0073 -0.0042 0.0115 -3.902 -2.223 6.125 -1.392 -0.793 2.185 -1.301 -0.742 2.043 3 H 1 0.2691 0.0033 0.9631 0.1165 0.9925 -0.036 0.9561 -0.1219 -0.2667 -0.007 -0.0047 0.0117 -3.741 -2.515 6.256 -1.335 -0.898 2.232 -1.248 -0.839 2.087 4 H 1 0.7801 0.3809 -0.4963 0.6256 -0.4809 0.6143 0.0047 0.7897 0.6134 -0.3775 -0.3675 0.7449 -50.651 -49.31 99.961 -18.073 -17.595 35.668 -16.895 -16.448 33.343 5 C 13 0.8599 0.3108 -0.4049 0.0241 0.7677 0.6404 0.5098 -0.5605 0.6526 -0.0511 0.0079 0.0432 -27.271 4.197 23.074 -9.731 1.498 8.233 -9.097 1.4 7.697 6 H 1 -0.3158 -0.4338 0.8438 0.7283 -0.6809 -0.0774 0.6081 0.5901 0.531 -0.0374 -0.0338 0.0712 -1.442 -1.304 2.746 -0.515 -0.465 0.98 -0.481 -0.435 0.916 7 N 14 -0.398 0.721 -0.5672 0.7606 -0.0864 -0.6435 0.5129 0.6875 0.5141 -0.0612 -0.0518 0.113 -2.36 -1.996 4.357 -0.842 -0.712 1.555 -0.787 -0.666 1.453 8 N 14 -0.0867 -0.2785 0.9565 -0.1967 0.946 0.2576 0.9766 0.1659 0.1368 -0.0141 0.0015 0.0125 -1.891 0.208 1.683 -0.675 0.074 0.601 -0.631 0.069 0.562 9 C 13 0.9687 -0.2405 -0.062 -0.0612 -0.473 0.8789 0.2407 0.8476 0.4729 -0.3484 -0.3415 0.6899 25.208 24.71 -49.917 8.995 8.817 -17.812 8.408 8.242 -16.651 10 O 17 0.704 0.5727 0.42 -0.1059 -0.5002 0.8594 0.7022 -0.6495 -0.2915 -0.0028 9.0E-4 0.0019 -0.38 0.119 0.261 -0.135 0.042 0.093 -0.127 0.04 0.087 11 C 13 -0.2209 -0.4615 0.8592 0.9476 -0.31 0.0772 0.2307 0.8312 0.5058 -0.0015 4.0E-4 0.0011 -0.201 0.054 0.147 -0.072 0.019 0.053 -0.067 0.018 0.049 12 C 13 0.0212 -0.4578 0.8888 0.9979 -0.0442 -0.0466 0.0606 0.888 0.4559 -0.0022 -2.0E-4 0.0024 -0.294 -0.032 0.326 -0.105 -0.011 0.116 -0.098 -0.011 0.109 13 C 13 -0.4161 -0.1615 0.8949 0.1129 0.9673 0.2271 0.9023 -0.1955 0.3842 -5.0E-4 -5.0E-4 0.001 -0.281 -0.262 0.543 -0.1 -0.093 0.194 -0.094 -0.087 0.181 14 H 1 0.2565 -0.4679 0.8457 -8.0E-4 0.8749 0.4843 0.9665 0.125 -0.2241 -6.0E-4 -5.0E-4 0.0011 -0.319 -0.252 0.571 -0.114 -0.09 0.204 -0.106 -0.084 0.19 15 H 1 -0.285 -0.417 0.8631 0.957 -0.1755 0.2312 0.0551 0.8918 0.449 -0.0149 -0.0112 0.0261 -0.575 -0.431 1.005 -0.205 -0.154 0.359 -0.192 -0.144 0.335 16 N 14 -0.1184 0.849 0.5149 -0.5995 -0.4745 0.6446 0.7916 -0.2324 0.5652 -0.0015 0.0 0.0015 -0.802 0.01 0.791 -0.286 0.004 0.282 -0.267 0.003 0.264 17 H 1 0.0762 -0.5004 0.8624 0.9967 0.0134 -0.0803 0.0287 0.8657 0.4998 -0.014 -0.0103 0.0243 -0.542 -0.397 0.939 -0.193 -0.142 0.335 -0.181 -0.132 0.313 18 N 14 -0.0971 0.9274 0.3614 0.4672 -0.2781 0.8393 0.8788 0.2503 -0.4063 -0.0014 -1.0E-4 0.0015 -0.761 -0.059 0.82 -0.272 -0.021 0.293 -0.254 -0.02 0.274 19 H 1 -0.1548 -0.6053 0.7808 0.9806 -0.1902 0.047 0.1201 0.773 0.623 -0.3668 -0.335 0.7019 26.543 24.243 -50.786 9.471 8.65 -18.122 8.854 8.087 -16.94 20 O 17 0.0928 0.4872 0.8684 -0.0885 0.8727 -0.4801 0.9917 0.0323 -0.1241 -0.0104 -0.0054 0.0159 -1.399 -0.731 2.129 -0.499 -0.261 0.76 -0.467 -0.244 0.71 21 C 13 0.5197 -0.3638 0.773 -0.0957 0.8743 0.4758 0.8489 0.3213 -0.4196 -0.005 -0.0036 0.0086 -2.671 -1.934 4.605 -0.953 -0.69 1.643 -0.891 -0.645 1.536 22 H 1 0.3913 -0.0903 0.9158 0.185 0.9826 0.0178 0.9015 -0.1624 -0.4012 -0.0071 -0.002 0.0091 -3.811 -1.055 4.866 -1.36 -0.377 1.736 -1.271 -0.352 1.623 23 H 1 -0.0871 -0.1106 0.99 -0.155 0.9832 0.0962 0.9841 0.1451 0.1028 -0.0054 -0.0044 0.0098 -2.897 -2.339 5.236 -1.034 -0.835 1.868 -0.966 -0.78 1.747 24 H 1 0.8911 -0.4522 -0.0391 -0.0922 -0.2647 0.9599 0.4444 0.8517 0.2775 -0.0212 -0.0161 0.0373 -2.846 -2.162 5.008 -1.015 -0.772 1.787 -0.949 -0.721 1.67 25 C 13 0.9324 -0.3326 0.1414 0.3453 0.9354 -0.0767 -0.1067 0.1203 0.987 -0.0039 -0.002 0.0059 -2.072 -1.075 3.147 -0.739 -0.383 1.123 -0.691 -0.358 1.05 26 H 1 0.9351 -0.3385 -0.1046 -0.1632 -0.6736 0.7208 0.3145 0.657 0.6852 -0.0109 -0.0078 0.0187 -1.468 -1.044 2.511 -0.524 -0.372 0.896 -0.49 -0.348 0.838 27 C 13 PT6239.700S 2024-09-25T18:10:53.000 -19.28558 -19.20650 -14.53022 -14.52896 -14.38778 -14.38733 -10.37229 -10.36540 -10.36465 -10.33791 -10.33585 -10.32450 -10.29762 -10.29702 -10.26539 -6.81311 -1.18404 -1.17744 -1.11117 -1.04637 -0.99452 -0.94692 -0.90569 -0.86221 -0.78723 -0.78016 -0.75661 -0.75485 -0.69866 -0.68285 -0.67837 -0.63092 -0.61485 -0.59747 -0.58722 -0.57608 -0.56545 -0.56263 -0.55921 -0.53784 -0.53339 -0.50527 -0.49075 -0.47755 -0.47245 -0.45651 -0.45028 -0.44039 -0.42481 -0.41578 -0.40326 -0.37414 -0.36356 -0.36057 -0.35203 -0.32994 -0.26422 -0.20982 0.01617 0.05618 0.05895 0.07972 0.09145 0.11733 0.12468 0.13840 0.14343 0.15261 0.15412 0.16695 0.17096 0.17765 0.18759 0.19178 0.19741 0.20413 0.20545 0.21324 0.22759 0.22898 0.24252 0.25858 0.25916 0.26055 0.27408 0.28443 0.29368 0.30129 0.30637 0.30957 0.31687 0.32539 0.33742 0.34209 0.35152 0.36289 0.36376 0.37025 0.37216 0.38155 0.38957 0.40445 0.40536 0.40850 0.41575 0.42334 0.42981 0.43563 0.43787 0.44033 0.44610 0.44832 0.45562 0.45816 0.47025 0.47677 0.47975 0.48404 0.49039 0.49603 0.49872 0.50514 0.51267 0.51641 0.52037 0.52546 0.52967 0.53704 0.53806 0.54718 0.54895 0.55719 0.56942 0.57183 0.57656 0.58622 0.59440 0.60051 0.61629 0.61908 0.62868 0.63834 0.64891 0.65261 0.65830 0.66816 0.67030 0.68022 0.68336 0.69358 0.70549 0.70699 0.72324 0.73728 0.74147 0.74677 0.75303 0.76349 0.76525 0.77799 0.79154 0.80052 0.80939 0.82784 0.83584 0.84825 0.85298 0.85546 0.86823 0.87558 0.88079 0.88682 0.88889 0.90021 0.91347 0.92433 0.93009 0.95190 0.96053 0.96534 0.97370 0.97988 0.98499 0.99925 1.00176 1.00387 1.00586 1.01460 1.03052 1.03315 1.04977 1.05653 1.05955 1.06813 1.07431 1.07799 1.08704 1.10426 1.11383 1.11938 1.14254 1.15203 1.15575 1.15853 1.17129 1.18066 1.18987 1.20138 1.20617 1.21781 1.22908 1.23863 1.24789 1.25481 1.26301 1.26760 1.27386 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2.71250 2.73090 2.75217 2.76238 2.76753 2.76942 2.79107 2.80827 2.81369 2.82363 2.83307 2.84428 2.85838 2.86505 2.88134 2.89469 2.89908 2.90232 2.90933 2.91450 2.93862 2.96295 2.96917 2.97888 2.98520 2.99789 3.01471 3.02002 3.02415 3.03727 3.03931 3.04805 3.05433 3.06291 3.07782 3.08337 3.08963 3.09492 3.10089 3.10664 3.11962 3.12493 3.13213 3.14022 3.15776 3.16628 3.17474 3.18137 3.18512 3.19303 3.19932 3.20683 3.21544 3.22369 3.22702 3.24011 3.24932 3.25873 3.26290 3.27894 3.28532 3.29173 3.29861 3.30575 3.32428 3.33293 3.33551 3.35684 3.36165 3.36699 3.37679 3.38101 3.39257 3.39579 3.41229 3.41634 3.42585 3.44286 3.45260 3.46285 3.46956 3.48215 3.48671 3.49569 3.50348 3.51042 3.51583 3.52626 3.53942 3.55209 3.55856 3.56570 3.57855 3.58574 3.59410 3.60703 3.61337 3.61708 3.62445 3.63250 3.64568 3.64765 3.65692 3.67429 3.68549 3.69702 3.71599 3.72283 3.73051 3.73296 3.74556 3.75139 3.75891 3.76920 3.77649 3.79424 3.80317 3.81251 3.82737 3.83393 3.84111 3.85619 3.85774 3.87267 3.88535 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1.99546 2.00509 2.02325 2.05178 2.06489 2.07025 2.08218 2.09908 2.11128 2.11833 2.13612 2.17798 2.18163 2.18746 2.20427 2.22342 2.24886 2.25969 2.26084 2.27235 2.30274 2.30769 2.32119 2.34486 2.34903 2.35476 2.38215 2.39399 2.40627 2.43242 2.43999 2.45181 2.45911 2.48442 2.50500 2.50543 2.51971 2.53300 2.54937 2.56661 2.58365 2.58901 2.60253 2.63168 2.63516 2.64006 2.65298 2.66385 2.67196 2.69542 2.70487 2.71440 2.73384 2.75293 2.76370 2.76863 2.77119 2.79233 2.81134 2.81543 2.82529 2.83526 2.85102 2.86213 2.87080 2.88256 2.89775 2.90082 2.90679 2.91095 2.91570 2.94157 2.96540 2.97025 2.98188 2.98724 2.99926 3.01729 3.02194 3.02513 3.03865 3.04059 3.05114 3.05576 3.06464 3.07993 3.08638 3.09172 3.09808 3.10491 3.10908 3.12059 3.12790 3.13427 3.14348 3.16122 3.16779 3.17600 3.18342 3.18718 3.19591 3.20410 3.20750 3.22021 3.22537 3.22911 3.24263 3.25292 3.26097 3.26435 3.27965 3.28739 3.29584 3.30182 3.30807 3.32792 3.33421 3.33790 3.36276 3.36707 3.37027 3.37769 3.38242 3.39373 3.39912 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2-A. 7.9238 -3.0716 -0.8393 8.5396 -68.8929 -99.2429 -88.4566 7.0447 2.5200 -3.8595 16.6379 -13.7121 -2.9258 7.0447 2.5200 -3.8595 124.6070 -6.9450 2.9117 11.6027 -49.3669 -7.6596 14.9724 -4.9686 3.9481 -11.4930 -2931.5626 -891.2588 -498.8596 159.8305 6.1258 22.5332 -20.6406 -1.4855 -16.1449 -765.5721 -571.2193 -227.1590 -81.6369 11.7215 -6.8980 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-744.4830112 S2=0.767098 S2-1=0. S2A=0.750129 RMSD=3.962e-09 Dipole=3.0864738,-1.2234994,0.51447 Quadrupole=12.0707493,-11.0079176,-1.0628316,5.6402174,1.6780946,1.1755954 PG=C01 [X(C9H12B1N4O2)] 0 0.3985056726 0.2021340993 0.1406055765 0 -0.1807208792 -1.3828840394 -0.2506755102 0 0.0391279434 -2.0449967968 0.5996416189 0 0.3817850569 -1.7034001228 -1.1399993881 0 -1.6039982242 -1.3402760357 -0.5035089896 0 -2.0422867673 -1.0806846821 -1.4728031397 0 -0.3308005633 0.62814687 1.3836811921 0 0.2562072374 1.0151219969 -1.117740876 0 -1.9425852271 1.5417105452 -0.2030737538 0 -3.0985178771 1.8887636146 -0.4217920079 0 1.9589201833 0.0749610584 0.5011974221 0 3.8582133487 -0.1819306722 1.6596356717 0 4.1926211865 -0.0009555184 0.3534562411 0 4.4802757042 -0.3366733754 2.5351903811 0 5.1626637038 0.0329421661 -0.1316959457 0 2.4798789767 -0.1317423783 1.7146744076 0 1.8705552987 -0.1625965291 2.5283738925 0 3.0026622649 0.15148632 -0.3311293605 0 2.8616898068 0.3695371086 -1.3133467664 0 -2.4364549226 -1.7126406588 0.4713139707 0 -3.803290772 -1.4104366816 0.2860564963 0 -4.3480040933 -1.8545149012 1.1277736253 0 -3.9618232771 -0.3205978427 0.2702082058 0 -4.1788455972 -1.8454392045 -0.6564236813 0 -1.454555208 1.1906355113 1.1658050544 0 -2.1343388995 1.4811445263 1.9876175951 0 -0.8816955606 1.5750738337 -1.2565240357 0 -1.1523194752 2.1403419288 -2.1671800662