Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 60 61 303 (5D, 7F) def2SVP 84 84 C1[X(C11H13BN3O2)] C1[X(C11H13BN3O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 216.94759999999997 0 2 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,29,6;17,25,20,22,24,23/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3,4.3,5.1/rA:30nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HC3OO1CHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s22;s23;s25;s25;s25;s13s16;s12s16;/rC:-2.7877,.7325,.5593;-3.9806,.0773,.7224;-4.1916,-1.1878,.1374;-3.1355,-1.7479,-.5938;-1.9539,-1.0847,-.7508;-1.7467,.182,-.1898;-5.1477,-1.7065,.2517;-2.5815,1.7285,.9376;-4.7658,.5624,1.3028;-3.244,-2.7246,-1.0745;-1.1111,-1.4403,-1.3421;.7254,2.6192,-.6479;1.2162,1.5363,-1.4822;1.1955,3.6074,-.5539;2.1198,1.5708,-2.1102;-.7226,1.0659,-.7588;.7225,-.2078,1.9415;.2207,-.9711,1.0508;-.23,.6099,2.1001;1.7587,.3505,1.5393;2.0883,1.3168,1.9224;2.8092,-.3827,.7026;2.3866,-1.5566,.2741;3.889,.0829,.4751;3.2307,-2.2311,-.6414;2.7562,-3.1927,-.8421;3.3176,-1.647,-1.5661;4.2335,-2.3765,-.2054;.4503,.4464,-1.3814;-.373,2.2641,.017; /usr/local/CompChem/Gaussian/g16/g16 Output=21_COOMe_a.log chk=21_COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 12 1 1 12 1 12 16 16 12 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 0 1 1 0 1 0 0 0 0 1 1 1 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 6 12 12 12 13 13 16 16 17 17 17 19 20 20 22 22 23 25 25 25 2 6 8 3 9 4 7 5 10 6 11 16 18 13 14 30 15 29 29 30 18 19 20 30 21 22 23 24 25 26 27 28 1.3707 1.3957 1.0851 1.4097 1.0903 1.4013 1.0937 1.3641 1.094 1.4007 1.0892 1.4676 2.596 1.4525 1.0984 1.3322 1.1009 1.336 1.4653 1.4696 1.2758 1.2654 1.2438 2.6638 1.0905 1.5301 1.3192 1.1978 1.4162 1.091 1.0971 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 16 13 13 14 12 12 15 6 6 29 18 18 19 6 17 17 17 21 20 20 23 22 23 23 23 26 26 27 13 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 12 12 12 13 13 13 16 16 16 17 17 17 18 19 20 20 20 22 22 22 23 25 25 25 25 25 25 29 30 30 30 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 18 16 18 18 14 30 30 15 29 29 29 30 30 19 20 20 17 30 21 22 22 23 24 24 25 26 27 28 27 28 28 16 16 19 19 121.6298 124.2372 114.0399 120.6541 118.5177 120.8232 117.5418 120.867 121.5909 121.239 120.7553 117.9933 121.4462 125.0282 113.4669 117.4709 119.4054 118.9465 119.5125 84.3669 85.6387 125.1206 111.503 123.3712 125.5673 111.7907 122.6235 117.9468 116.8968 112.2495 100.258 111.7424 112.1819 111.4656 110.1018 122.4115 122.2519 114.1529 112.5903 122.4473 124.9622 116.285 106.226 109.7866 110.4358 110.4009 110.6034 109.3522 98.3955 98.6276 120.766 85.3701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 8 8 2 2 2 8 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 11 11 11 1 1 5 5 18 18 1 5 16 14 14 30 30 13 13 14 14 12 15 6 30 6 6 29 29 19 20 18 20 18 18 19 19 17 17 17 17 21 21 20 24 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 20 20 20 20 22 22 23 23 23 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 16 16 16 16 16 16 18 18 18 13 13 13 13 30 30 30 30 29 29 29 29 30 30 30 30 18 18 19 19 20 20 20 20 30 30 22 22 22 22 23 23 25 25 25 3 9 3 9 5 16 18 5 16 18 4 7 4 7 5 10 5 10 6 11 6 11 1 16 18 1 16 18 29 30 29 30 29 30 17 17 17 15 29 15 29 16 19 16 19 16 16 13 13 12 19 12 19 6 6 30 30 21 22 21 22 12 16 23 24 23 24 25 25 26 27 28 0.2948 -178.9055 176.5758 -2.6245 -1.2887 157.2009 -100.5616 -177.9226 -19.433 82.8045 0.8382 -179.0005 -179.9801 0.1813 -0.9624 -179.6535 178.875 0.1839 -0.0454 -177.0744 178.6808 1.6518 1.1662 -157.2995 120.959 178.5143 20.0485 -61.6929 171.8289 33.2621 -30.1232 -168.69 50.8851 -87.6817 -52.6157 -170.9854 68.752 0.6738 179.1381 -178.5251 -0.0608 -15.6601 74.0712 165.1245 -105.1442 15.782 -165.7012 -167.2197 -26.8355 167.7184 47.2679 26.8868 -93.5637 19.5822 -99.446 -73.8684 44.8383 152.528 -40.6367 40.8342 -152.3305 -31.6664 65.6265 11.0954 -169.0298 178.9309 -1.1943 172.5543 -7.3168 177.0262 -63.5988 57.0562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 320 A 303 A 516 320 1146.2895466212 30 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 42 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00452 0.00725 0.00900 0.01201 0.01306 0.01574 0.01703 0.01743 0.01950 0.02025 0.02050 0.02108 0.02183 0.02204 0.02240 0.02281 0.02336 0.02414 0.02539 0.02755 0.03267 0.03501 0.04457 0.05062 0.05862 0.07364 0.07830 0.10525 0.10793 0.13753 0.15135 0.15673 0.15847 0.15996 0.16001 0.16008 0.16018 0.16036 0.16077 0.16119 0.16206 0.16349 0.17616 0.18600 0.20121 0.21437 0.21976 0.22544 0.23105 0.24981 0.25796 0.26397 0.27694 0.30359 0.31298 0.33321 0.33418 0.33630 0.33920 0.34077 0.34357 0.34393 0.34717 0.34777 0.34850 0.34935 0.35393 0.35535 0.37083 0.40481 0.41365 0.43065 0.43714 0.44625 0.47475 0.48743 0.51345 0.53458 0.55499 0.59811 0.62620 0.91803 1.03329 -3.16733220e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.60921 2.56652 2.06222 2.64001 2.06046 2.64187 2.06206 2.60764 2.06035 2.56632 2.06116 2.81110 6.34578 2.79475 2.07580 2.46842 2.07527 2.46971 2.73320 2.73208 2.06544 2.06468 2.52068 8.44491 2.06289 2.81054 2.53333 2.27582 2.68496 2.07237 2.07961 2.07679 2.11267 2.17287 1.99764 2.08674 2.07905 2.11738 2.07182 2.10600 2.10537 2.08711 2.11654 2.07954 2.11265 2.16947 2.00106 2.09527 2.09053 1.31982 2.09612 1.47798 1.87221 2.17530 1.95097 2.15689 2.17661 1.95032 2.15615 2.13471 2.12948 2.01831 2.05771 2.11327 2.11220 1.47423 1.06059 2.13114 2.16859 1.98327 1.97108 2.15461 2.15742 2.02858 1.85161 1.90987 1.93448 1.92996 1.92292 1.91431 1.75236 1.75274 2.31266 1.43250 0.01193 -3.13544 -3.12678 0.00904 -0.01678 -3.10443 -1.32574 3.12219 0.03455 1.81324 -0.00142 3.13816 -3.13711 0.00248 -0.00410 3.13727 3.13950 -0.00231 -0.00062 -3.14148 3.14119 0.00033 0.01106 3.09853 1.23281 -3.13120 -0.04373 -1.90945 3.13659 0.03667 0.04897 -3.05095 1.68784 -1.41208 -1.16895 2.96937 0.87670 0.00559 3.13189 -3.12745 -0.00114 0.00766 1.55693 -3.12549 -1.57621 -0.00606 3.12046 -3.09077 0.01163 3.09024 0.78791 -0.01228 -2.31462 1.91553 -1.22840 -2.23352 0.91041 3.13911 -0.02463 -0.00489 3.11455 -0.96703 0.72430 0.16422 -2.96504 -2.99785 0.15607 3.09794 -0.05601 3.00140 -1.19932 0.91408 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 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-0.00016 -0.00017 -0.00016 -0.00016 -0.00018 -0.00020 -0.00016 -0.00021 2.60921 2.56649 2.06222 2.64000 2.06046 2.64185 2.06206 2.60767 2.06035 2.56628 2.06116 2.81119 6.34562 2.79470 2.07580 2.46847 2.07527 2.46974 2.73321 2.73198 2.06546 2.06466 2.52067 8.44567 2.06290 2.81054 2.53334 2.27581 2.68499 2.07237 2.07962 2.07679 2.11267 2.17286 1.99765 2.08672 2.07906 2.11738 2.07183 2.10599 2.10536 2.08710 2.11655 2.07954 2.11264 2.16948 2.00107 2.09530 2.09052 1.31996 2.09610 1.47775 1.87233 2.17531 1.95097 2.15687 2.17659 1.95032 2.15616 2.13462 2.12953 2.01835 2.05773 2.11335 2.11211 1.47419 1.06066 2.13109 2.16865 1.98326 1.97105 2.15463 2.15743 2.02857 1.85162 1.90981 1.93448 1.93002 1.92293 1.91430 1.75233 1.75272 2.31270 1.43223 0.01195 -3.13544 -3.12677 0.00902 -0.01674 -3.10439 -1.32549 3.12226 0.03461 1.81351 -0.00148 3.13814 -3.13714 0.00248 -0.00408 3.13732 3.13949 -0.00231 -0.00057 -3.14139 3.14122 0.00040 0.01097 3.09845 1.23273 -3.13133 -0.04385 -1.90957 3.13663 0.03656 0.04901 -3.05106 1.68766 -1.41241 -1.16892 2.96932 0.87675 0.00561 3.13194 -3.12747 -0.00114 0.00767 1.55657 -3.12552 -1.57661 -0.00607 3.12046 -3.09088 0.01165 3.09036 0.78801 -0.01231 -2.31466 1.91547 -1.22837 -2.23345 0.91038 3.13909 -0.02464 -0.00481 3.11464 -0.96685 0.72421 0.16404 -2.96520 -2.99803 0.15591 3.09778 -0.05618 3.00120 -1.19948 0.91387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000982 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.580440e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 6 12 12 12 13 13 16 16 17 17 17 19 20 20 22 22 23 25 25 25 2 6 8 3 9 4 7 5 10 6 11 16 18 13 14 30 15 29 29 30 18 19 20 30 21 22 23 24 25 26 27 28 1.3807 1.3581 1.0913 1.397 1.0903 1.398 1.0912 1.3799 1.0903 1.358 1.0907 1.4876 3.358 1.4789 1.0985 1.3062 1.0982 1.3069 1.4463 1.4458 1.093 1.0926 1.3339 4.4689 1.0916 1.4873 1.3406 1.2043 1.4208 1.0967 1.1005 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 16 13 13 14 12 12 15 6 6 29 18 18 19 6 17 17 17 21 20 20 23 22 23 23 23 26 26 27 13 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 12 12 12 13 13 13 16 16 16 17 17 17 18 19 20 20 20 22 22 22 23 25 25 25 25 25 25 29 30 30 30 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 18 16 18 18 14 30 30 15 29 29 29 30 30 19 20 20 17 30 21 22 22 23 24 24 25 26 27 28 27 28 28 16 16 19 19 121.0473 124.4964 114.4561 119.5616 119.1205 121.3171 118.7063 120.6649 120.6287 119.5824 121.2688 119.1488 121.0462 124.3016 114.6522 120.0503 119.7783 75.6204 120.099 84.6819 107.27 124.6354 111.7821 123.5805 124.7103 111.7452 123.5384 122.3098 122.0103 115.6404 117.8979 121.0817 121.0202 84.467 60.7673 122.1055 124.251 113.6328 112.9345 123.4501 123.6113 116.2293 106.0895 109.4273 110.8378 110.5785 110.1753 109.6819 100.4029 100.4247 132.5055 82.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 8 8 2 2 2 8 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 11 11 11 1 1 5 5 18 18 1 5 16 14 14 30 30 13 13 14 14 12 15 6 30 6 6 29 29 19 20 18 20 18 18 19 19 17 17 17 17 21 21 20 24 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 20 20 20 20 22 22 23 23 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 16 16 16 16 16 16 18 18 18 13 13 13 13 30 30 30 30 29 29 29 29 30 30 30 30 18 18 19 19 20 20 20 20 30 30 22 22 22 22 23 23 25 25 3 9 3 9 5 16 18 5 16 18 4 7 4 7 5 10 5 10 6 11 6 11 1 16 18 1 16 18 29 30 29 30 29 30 17 17 17 15 29 15 29 16 19 16 19 16 16 13 13 12 19 12 19 6 6 30 30 21 22 21 22 12 16 23 24 23 24 25 25 26 27 0.6834 -179.6477 -179.1511 0.5179 -0.9616 -177.8708 -75.9592 178.8886 1.9794 103.891 -0.0816 179.8034 -179.743 0.1419 -0.2347 179.7524 179.8804 -0.1326 -0.0356 -179.9936 179.9771 0.0191 0.6335 177.5327 70.6346 -179.4046 -2.5055 -109.4036 179.7132 2.101 2.8056 -174.8067 96.706 -80.9062 -66.9759 170.1323 50.2312 0.3202 179.4443 -179.1897 -0.0656 0.4386 89.2056 -179.0774 -90.3104 -0.3469 178.7892 -177.088 0.6662 177.0579 45.1438 -0.7037 -132.6178 109.7517 -70.3822 -127.9715 52.1624 179.8579 -1.4112 -0.2802 178.4507 -55.4066 41.4995 9.4093 -169.8844 -171.7642 8.9421 177.4986 -3.209 171.9676 -68.7159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0218981492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.94759999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,29,6;17,25,20,22,24,23/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3,4.3,5.1/rA:30nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HC3OO1CHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s22;s23;s25;s25;s25;s13s16;s12s16;/rC:-2.7877,.7325,.5593;-3.9806,.0773,.7224;-4.1916,-1.1878,.1374;-3.1355,-1.7479,-.5938;-1.9539,-1.0847,-.7508;-1.7467,.182,-.1898;-5.1477,-1.7065,.2517;-2.5815,1.7285,.9376;-4.7658,.5624,1.3028;-3.244,-2.7246,-1.0745;-1.1111,-1.4403,-1.3421;.7254,2.6192,-.6478;1.2162,1.5363,-1.4822;1.1955,3.6074,-.5539;2.1198,1.5708,-2.1102;-.7226,1.0659,-.7588;.7225,-.2078,1.9415;.2207,-.9711,1.0508;-.23,.6099,2.1001;1.7587,.3505,1.5393;2.0883,1.3168,1.9224;2.8092,-.3827,.7026;2.3866,-1.5566,.274;3.889,.0829,.4751;3.2307,-2.2311,-.6414;2.7562,-3.1927,-.8421;3.3176,-1.647,-1.5661;4.2335,-2.3765,-.2054;.4503,.4464,-1.3814;-.373,2.2641,.017; 0.000000 1.370713 0.000000 2.415924 1.409749 0.000000 2.757344 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2.724750 0.000000 2.472509 3.712929 4.232795 3.710350 2.478124 1.467570 5.318721 2.602344 4.566349 4.563407 2.602373 2.126462 2.122177 3.190701 3.187576 0.000000 3.887989 4.866943 5.325769 4.866602 3.896191 3.284992 6.289749 3.958994 5.578793 5.582449 3.957692 3.833643 3.873954 4.583340 4.640291 3.316918 0.000000 3.492110 4.342654 4.511108 3.817388 2.826219 2.596023 5.477188 3.892709 5.223122 4.426743 2.778480 4.003814 3.700583 4.948580 4.478818 2.883340 1.275837 0.000000 2.988481 4.030997 4.772669 4.610652 3.737765 2.779756 5.741605 2.851712 4.605595 5.502832 4.102270 3.535747 3.972762 4.249854 4.916490 2.936607 1.265351 1.950347 0.000000 4.666477 5.803574 6.303774 5.736396 4.592082 3.912227 7.320320 4.593257 6.532207 6.427662 4.443564 3.316375 3.290899 3.912345 3.865050 3.456796 1.243811 2.085787 2.082449 0.000000 5.096617 6.309423 6.992669 6.558379 5.408583 4.522897 8.018237 4.790290 6.923337 7.331333 5.338123 3.187479 3.521395 3.489451 4.040738 3.892674 2.047044 3.079342 2.430240 1.090531 0.000000 5.708735 6.805400 7.069555 6.235668 5.029088 4.676634 8.078836 5.794125 7.657292 6.729287 4.546210 3.895822 3.315677 4.483779 3.493346 4.087459 2.433022 2.677198 3.489265 1.530126 2.212708 0.000000 5.665256 6.588799 6.589938 5.593143 4.484704 4.507945 7.535815 5.992840 7.530315 5.906452 3.854777 4.587695 3.744395 5.363933 3.941649 4.196554 2.714572 2.374249 3.856812 2.373265 3.326100 1.319202 0.000000 6.708781 7.873511 8.186883 7.337443 6.083193 5.675606 9.214874 6.692473 8.707525 7.820674 5.533860 4.207363 3.617608 4.553669 3.468066 4.873926 3.501645 3.859860 4.459218 2.396354 2.619099 1.197759 2.232893 0.000000 6.815169 7.693665 7.535659 6.384745 5.310969 5.549877 8.442232 7.207863 8.690717 6.507952 4.468545 5.459082 4.354108 6.183663 4.224389 5.148997 4.129920 3.675754 5.250130 3.686064 4.523923 2.323881 1.416162 2.652239 0.000000 6.935891 7.650215 7.297336 6.071378 5.161099 5.664772 8.116481 7.475049 8.676553 6.022934 4.275148 6.159529 5.014447 6.982864 4.970278 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2.749838 2.404650 1.398017 0.000000 2.352877 2.750382 2.400690 1.379906 0.000000 1.358142 2.384378 2.770943 2.383553 1.358039 0.000000 3.394087 2.167343 1.091196 2.167849 3.394027 3.862137 0.000000 1.091279 2.191812 3.420029 3.837515 3.302051 2.064610 4.340655 0.000000 2.135547 1.090348 2.173486 3.405900 3.840212 3.361454 2.520303 2.529971 0.000000 3.839627 3.405389 2.173824 1.090290 2.135062 3.360858 2.519881 4.926115 4.328953 0.000000 3.303154 3.837829 3.418877 2.188651 1.090720 2.066306 4.338430 4.129806 4.926524 2.526156 0.000000 4.165498 5.541197 6.278963 5.856620 4.569613 3.547130 7.362924 3.747078 6.198464 6.701075 4.502405 0.000000 4.567328 5.858380 6.285318 5.550754 4.175849 3.549469 7.369880 4.489986 6.700134 6.211662 3.766482 1.478919 0.000000 5.048026 6.424695 7.264911 6.919822 5.653555 4.579852 8.337927 4.463120 6.978834 7.785385 5.597910 1.098468 2.289205 0.000000 5.652219 6.923463 7.273938 6.436776 5.059541 4.582364 8.348097 5.585922 7.786410 6.995430 4.483375 2.289726 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2.477155 1.091636 0.000000 4.181851 5.066248 5.379919 4.876957 3.961624 3.561789 6.290763 4.304876 5.796932 5.497618 3.931796 3.685735 3.584213 4.356673 4.193386 3.153537 2.494865 2.751024 3.487710 1.487274 2.169180 0.000000 4.128701 4.784420 4.747550 4.026537 3.248997 3.326315 5.593186 4.578656 5.644830 4.455141 3.104392 4.420992 3.980810 5.271638 4.575117 3.305077 2.770184 2.472429 3.861717 2.358609 3.310221 1.340582 0.000000 5.087017 6.109114 6.470973 5.884760 4.826730 4.368756 7.421312 5.071273 6.840245 6.477290 4.612455 3.463463 3.280316 3.930755 3.624831 3.580800 3.581533 3.941922 4.481593 2.374224 2.593430 1.204311 2.243865 0.000000 5.165210 5.842157 5.607266 4.602887 3.749285 4.107673 6.434438 5.674909 6.795899 4.784182 3.180683 4.847299 3.990309 5.691871 4.288466 3.885191 4.190679 3.816064 5.282466 3.671704 4.501453 2.345110 1.420822 2.649901 0.000000 5.449150 5.902038 5.410341 4.308684 3.716927 4.405840 6.113688 6.125880 6.880976 4.250179 3.117374 5.742129 4.833956 6.653721 5.149332 4.491113 4.610868 3.988932 5.681470 4.377154 5.319350 3.230378 2.021143 3.707524 1.096651 0.000000 5.056312 5.889377 5.717472 4.626939 3.550783 3.841418 6.631049 5.520139 6.891820 4.858485 2.789641 4.211026 3.133343 5.083149 3.348632 3.357972 4.689312 4.428834 5.751223 4.036677 4.735806 2.697854 2.066380 2.771914 1.100482 1.806127 0.000000 6.082916 6.797047 6.622639 5.671480 4.829673 5.082605 7.428681 6.489149 7.702262 5.836830 4.265127 5.296264 4.462361 5.993469 4.568129 4.701453 4.684787 4.418644 5.760778 4.014841 4.722836 2.602560 2.082646 2.535232 1.098991 1.800490 1.798194 0.000000 3.792217 4.953259 5.179548 4.321934 2.942655 2.569974 6.245355 4.010244 5.899963 4.927111 2.462334 2.308107 1.306912 3.343555 2.121306 1.446348 4.765024 4.827425 5.587990 4.066774 4.440405 3.314643 3.297355 3.409450 3.316272 3.963024 2.462852 4.060370 0.000000 2.929147 4.308148 5.167899 4.946149 3.790292 2.565748 6.232876 2.441164 4.910228 5.894731 4.017612 1.306233 2.308063 2.121353 3.343475 1.445753 4.049135 4.594652 4.468854 3.347735 3.214928 3.495614 4.123831 3.698310 4.852235 5.622787 4.378719 5.474272 2.447819 0.000000 C11H13BN3O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.94759999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,29,6;17,25,20,22,24,23/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3,4.3,5.1/rA:30nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HC3OO1CHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s22;s23;s25;s25;s25;s13s16;s12s16;/rC:-1.897,.9789,.8289;-3.1743,.4544,.8284;-3.6424,-.219,-.3026;-2.797,-.3409,-1.4093;-1.531,.2061,-1.3631;-1.0917,.8628,-.2585;-4.6475,-.6433,-.3214;-1.446,1.5067,1.6709;-3.796,.5707,1.7166;-3.118,-.8613,-2.312;-.8099,.1568,-2.1799;2.062,2.2505,.5842;2.2793,1.8245,-.8153;2.8281,2.7111,1.2227;3.2294,1.92,-1.3577;.2959,1.3967,-.2105;-.5122,-1.6826,1.9659;-1.0364,-2.1854,1.1492;-1.0417,-1.5582,2.9134;.7357,-1.2373,1.8122;1.2742,-.731,2.6156;1.5343,-1.3972,.5677;.8103,-1.8585,-.4619;2.711,-1.1505,.4977;1.492,-1.9856,-1.702;.801,-2.5049,-2.3769;1.7339,-.985,-2.091;2.4154,-2.5694,-1.5824;1.2017,1.2974,-1.3338;.8425,2.0042,.9821; 0.6642537 0.4298306 0.3756252 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= 320 320 320 320 320 MxSgAt= 30 MxSgA2= 30. 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= 319 319 319 319 319 MxSgAt= 30 MxSgA2= 30. 1 0.7854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C N H H H H H C C H H B C H H C H C O O C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 0.03780 -0.02883 0.04324 -0.02841 0.03781 -0.04877 -0.00348 -0.00280 0.00133 0.00132 -0.00285 0.03053 0.03211 -0.00367 -0.00374 0.15412 0.00242 0.00005 -0.00005 0.00130 0.00004 -0.00074 -0.00051 0.00214 0.00001 0.00000 -0.00000 -0.00001 -0.01183 -0.01147 42.49321 -32.40777 48.61263 -31.93487 42.50975 -15.75928 -15.57563 -12.49784 5.94782 5.90125 -12.71848 34.32702 36.09599 -16.38872 -16.71819 221.06707 2.71514 0.23865 -0.20667 1.46568 0.17284 -0.83332 0.30894 -1.29914 0.00883 0.00297 -0.00834 -0.02589 -3.82257 -3.70540 15.16264 -11.56390 17.34619 -11.39516 15.16854 -5.62330 -5.55777 -4.45954 2.12233 2.10571 -4.53827 12.24874 12.87995 -5.84790 -5.96547 78.88223 0.96883 0.08516 -0.07375 0.52299 0.06167 -0.29735 0.11024 -0.46356 0.00315 0.00106 -0.00298 -0.00924 -1.36399 -1.32218 14.17421 -10.81007 16.21543 -10.65233 14.17973 -5.25673 -5.19547 -4.16883 1.98398 1.96845 -4.24243 11.45026 12.04033 -5.46669 -5.57659 73.74004 0.90567 0.07961 -0.06894 0.48890 0.05765 -0.27796 0.10305 -0.43335 0.00295 0.00099 -0.00278 -0.00863 -1.27507 -1.23599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.065673 0.030976 -0.075387 0.035428 -0.059301 0.033757 0.011208 -0.008646 0.000583 0.004637 0.003309 -0.003192 0.000364 -0.008794 0.011585 -0.012211 0.001982 -0.001020 -0.001127 -0.000623 -0.001284 0.001304 0.000578 -0.003785 0.000270 0.000078 0.000421 0.000328 -0.010586 -0.010521 -0.037927 0.018473 -0.042905 0.012331 -0.036441 0.049387 -0.005364 0.007532 0.002027 -0.002323 -0.002930 -0.072108 -0.083792 0.017337 -0.016536 -0.055326 -0.000862 0.001224 -0.002579 -0.004336 -0.001140 0.000557 0.001540 -0.002268 0.000676 0.000669 0.000628 0.000298 0.023652 -0.009705 0.103600 -0.049449 0.118292 -0.047759 0.095742 -0.083143 -0.005844 0.001114 -0.002610 -0.002314 -0.000379 0.075300 0.083429 -0.008543 0.004952 0.067536 -0.001120 -0.000204 0.003706 0.004959 0.002425 -0.001861 -0.002118 0.006054 -0.000945 -0.000748 -0.001049 -0.000626 -0.013066 0.020226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.046719 0.028815 -0.056483 0.024740 -0.054129 0.054088 0.011875 0.002953 0.004570 0.001259 -0.006972 -0.072967 -0.077666 0.008928 -0.005091 -0.059038 0.000972 -0.000388 0.000483 -0.003004 -0.000276 -0.001435 -0.000509 -0.006982 -0.001097 -0.000827 -0.001374 -0.000806 0.000419 0.007063 0.088913 -0.039551 0.104139 -0.043498 0.089974 -0.105409 0.001662 0.002003 0.000588 -0.002914 -0.007415 0.158174 0.156212 0.009010 -0.012960 0.117993 -0.000488 0.001613 0.000816 0.008479 0.002765 0.000602 -0.000742 0.009132 0.000053 -0.000056 -0.000356 0.000104 -0.008886 -0.012428 -0.113092 0.055153 -0.142566 0.052178 -0.116800 0.090606 -0.007931 0.005889 0.000984 -0.000504 0.000734 -0.091788 -0.096163 0.003802 -0.002074 -0.081044 0.001557 -0.003379 -0.002078 -0.005490 -0.001223 -0.000752 0.000300 -0.011530 -0.000037 0.000040 0.000417 -0.000087 -0.007996 -0.004470 0.8177 -0.2807 -0.5025 0.4575 0.8468 0.2714 0.3493 -0.4518 0.8209 -0.1043 -0.0994 0.2037 -13.992 -13.34 27.332 -4.993 -4.76 9.753 -4.667 -4.45 9.117 1 C 13 0.3518 -0.4687 0.8103 0.6616 -0.4879 -0.5694 0.6622 0.7364 0.1385 -0.0985 0.0438 0.0548 -13.22 5.873 7.347 -4.717 2.096 2.622 -4.41 1.959 2.451 2 C 13 -0.3589 0.7333 0.5774 0.8667 0.4915 -0.0855 0.3465 -0.4697 0.812 -0.1275 -0.1177 0.2452 -17.111 -15.794 32.904 -6.106 -5.636 11.741 -5.708 -5.268 10.976 3 C 13 0.3538 -0.4673 0.8102 0.0256 0.8707 0.4911 0.935 0.153 -0.3201 -0.0969 0.0425 0.0544 -12.997 5.701 7.295 -4.638 2.034 2.603 -4.335 1.902 2.434 4 C 13 0.2907 0.8779 0.3805 0.883 -0.0929 -0.4602 0.3686 -0.4698 0.8022 -0.105 -0.1005 0.2055 -14.089 -13.485 27.574 -5.027 -4.812 9.839 -4.7 -4.498 9.198 5 C 13 0.4656 -0.4013 0.7888 -0.3922 0.7054 0.5904 0.7934 0.5842 -0.171 -0.1915 0.0951 0.0963 -7.384 3.67 3.715 -2.635 1.309 1.325 -2.463 1.224 1.239 6 N 14 -0.3453 0.7413 0.5756 0.3542 -0.465 0.8114 0.8691 0.4841 -0.102 -0.0171 -6.0E-4 0.0176 -9.1 -0.305 9.405 -3.247 -0.109 3.356 -3.035 -0.102 3.137 7 H 1 0.9845 -0.1328 -0.1145 0.0297 -0.5172 0.8553 0.1729 0.8455 0.5052 -0.0093 -0.0024 0.0117 -4.95 -1.268 6.218 -1.766 -0.453 2.219 -1.651 -0.423 2.074 8 H 1 0.7041 -0.648 0.2904 -0.303 0.0957 0.9482 0.6422 0.7556 0.129 -0.0034 -0.0027 0.0061 -1.803 -1.44 3.243 -0.643 -0.514 1.157 -0.602 -0.48 1.082 9 H 1 0.3342 0.051 0.9411 -0.17 0.9854 0.007 0.927 0.1623 -0.338 -0.0034 -0.0025 0.0059 -1.802 -1.357 3.159 -0.643 -0.484 1.127 -0.601 -0.453 1.054 10 H 1 0.6224 0.6287 0.4662 0.1303 -0.6705 0.7304 0.7718 -0.3938 -0.4992 -0.0093 -0.0024 0.0117 -4.955 -1.267 6.223 -1.768 -0.452 2.22 -1.653 -0.423 2.076 11 H 1 0.8014 0.0724 -0.5938 0.1539 0.9343 0.3215 0.578 -0.349 0.7376 -0.127 -0.1157 0.2427 -17.04 -15.528 32.568 -6.08 -5.541 11.621 -5.684 -5.179 10.863 12 C 13 0.4051 0.9074 0.1121 0.7119 -0.2361 -0.6614 0.5737 -0.3478 0.7416 -0.1304 -0.119 0.2494 -17.492 -15.972 33.464 -6.242 -5.699 11.941 -5.835 -5.328 11.162 13 C 13 0.7461 -0.1176 -0.6554 0.5756 -0.3809 0.7236 0.3347 0.9171 0.2165 -0.0181 -0.0034 0.0215 -9.666 -1.802 11.468 -3.449 -0.643 4.092 -3.224 -0.601 3.825 14 H 1 0.2569 0.9397 0.2258 0.5486 -0.3341 0.7664 0.7956 -0.073 -0.6013 -0.0184 -0.0034 0.0218 -9.832 -1.825 11.657 -3.508 -0.651 4.159 -3.279 -0.609 3.888 15 H 1 0.8255 0.407 -0.391 -0.1598 0.833 0.5296 0.5413 -0.3747 0.7527 -0.0972 -0.0955 0.1927 -16.644 -16.356 32.999 -5.939 -5.836 11.775 -5.552 -5.456 11.007 16 B 11 0.2111 -0.6798 0.7024 -0.2049 0.6719 0.7118 0.9558 0.2941 -0.0026 -0.0028 5.0E-4 0.0023 -0.372 0.066 0.306 -0.133 0.023 0.109 -0.124 0.022 0.102 17 C 13 -0.4219 0.5105 0.7492 0.8725 0.4532 0.1825 -0.2463 0.7307 -0.6367 -0.0034 -9.0E-4 0.0043 -1.822 -0.472 2.294 -0.65 -0.168 0.818 -0.608 -0.157 0.765 18 H 1 -0.2973 0.9069 0.2985 0.9476 0.3185 -0.0238 0.1166 -0.2758 0.9541 -0.0034 -0.001 0.0044 -1.825 -0.526 2.351 -0.651 -0.188 0.839 -0.609 -0.175 0.784 19 H 1 -0.4955 0.615 0.6134 0.6786 0.7149 -0.1686 0.5422 -0.3328 0.7715 -0.0074 -0.0059 0.0133 -0.992 -0.791 1.783 -0.354 -0.282 0.636 -0.331 -0.264 0.595 20 C 13 0.8416 -0.2192 -0.4936 0.2995 0.95 0.0887 0.4494 -0.2225 0.8652 -0.0028 -0.0013 0.0042 -1.512 -0.716 2.228 -0.54 -0.255 0.795 -0.504 -0.239 0.743 21 H 1 -0.0721 0.2362 0.969 0.6398 0.7563 -0.1368 0.7652 -0.6101 0.2057 -0.0021 -5.0E-4 0.0026 -0.28 -0.07 0.35 -0.1 -0.025 0.125 -0.094 -0.023 0.117 22 C 13 0.2409 -0.0435 0.9696 0.8637 0.4654 -0.1937 -0.4428 0.8841 0.1497 -0.0023 5.0E-4 0.0018 0.168 -0.034 -0.134 0.06 -0.012 -0.048 0.056 -0.011 -0.045 23 O 17 0.3143 0.8517 0.4193 0.8419 -0.046 -0.5376 0.4386 -0.522 0.7315 -0.0105 -0.0092 0.0198 0.761 0.668 -1.43 0.272 0.238 -0.51 0.254 0.223 -0.477 24 O 17 -0.0583 -0.0166 0.9982 0.7666 0.6398 0.0554 -0.6395 0.7684 -0.0246 -9.0E-4 -6.0E-4 0.0016 -0.127 -0.086 0.213 -0.045 -0.031 0.076 -0.042 -0.029 0.071 25 C 13 0.0936 0.0265 0.9953 0.812 0.5764 -0.0917 -0.5761 0.8167 0.0325 -8.0E-4 -5.0E-4 0.0013 -0.401 -0.268 0.669 -0.143 -0.096 0.239 -0.134 -0.089 0.223 26 H 1 0.0644 -0.1807 0.9814 0.7412 0.6672 0.0742 -0.6682 0.7226 0.1768 -0.0011 -9.0E-4 0.002 -0.613 -0.455 1.068 -0.219 -0.162 0.381 -0.204 -0.152 0.356 27 H 1 -0.1061 0.0011 0.9944 0.6942 0.7161 0.0733 0.7119 -0.698 0.0768 -6.0E-4 -5.0E-4 0.0011 -0.34 -0.263 0.603 -0.121 -0.094 0.215 -0.113 -0.088 0.201 28 H 1 0.6209 0.1309 0.7729 0.7812 -0.1849 -0.5963 0.0648 0.974 -0.2171 -0.0216 -0.0039 0.0255 -0.831 -0.151 0.982 -0.297 -0.054 0.35 -0.277 -0.05 0.328 29 N 14 -2.41567045e+00 -1.15754537e+00 -4.23841791e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 6 7 1 1 1 1 1 6 6 1 1 5 6 1 1 6 1 6 8 8 6 1 1 1 7 7 0.025585551 -0.010926382 -0.015162331 -0.007942945 -0.011959318 0.001118779 0.006125424 0.009688285 0.003360537 -0.012488559 -0.012954544 0.001251026 0.016137774 0.033824960 0.012810264 -0.060373619 -0.017440922 -0.018105768 0.002188830 0.000760773 -0.000742692 0.001525392 0.003919808 0.001519357 -0.000346431 -0.000071033 0.000345776 -0.000239171 0.001363229 0.001539854 0.000941921 -0.000723091 -0.000963752 -0.026774530 0.002632488 0.024785610 -0.007677366 -0.037939709 -0.006201424 0.003058223 -0.002062239 0.003925751 0.001278006 -0.000489278 0.005329471 0.051070264 -0.021805837 0.061681191 -0.228455949 -0.028954575 -0.051472461 0.035508316 0.020530512 0.064747760 0.053014514 -0.045768931 0.018158537 0.144812169 0.034995120 -0.027037633 0.003598048 0.003957705 -0.003539069 -0.017670848 0.019344780 0.015210363 -0.001316540 -0.008766363 -0.004853617 0.011717673 0.002794932 -0.005963630 0.002884616 0.002522869 0.004986770 -0.000956986 -0.002821859 -0.001042069 0.000799138 0.000041508 -0.001896752 -0.001782200 -0.000215824 -0.002245889 0.001965718 0.038028696 -0.037478261 0.003813565 0.028494239 -0.044065693 0.228455949 0.035593816 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7809 0.7756 0.7756 0.7756 0.7757 0.7759 0.7762 0.7759 0.7752 0.7756 0.7754 0.7747 0.7741 0.7745 0.7745 0.7746 0.7749 0.7751 0.7754 0.7757 0.7757 0.7764 0.7771 0.7676 0.7766 0.7738 0.7760 0.7780 0.7768 0.7753 0.7737 0.7737 0.7736 0.7739 0.7746 0.7753 0.7754 0.7754 0.7753 0.7752 open 1 1 1 -765.732344690116 -765.732345376505 -0.000000686388 -765.732345435821 -0.000000059317 -765.732345442956 -0.000000007135 -765.732345446841 -0.000000003885 -765.732345447846 -0.000000001006 -765.732345448789 -0.000000000943 -765.732345449361 -0.000000000572 -765.732345449581 -0.000000000220 -765.732345449652 -0.000000000071 -765.732345449662 -0.000000000010 -765.732345449661 0.000000000001 -765.732345450 12 0.7751 7.581255239988e+02 -4.170044603915e+03 1.451895185964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572651210 LenY= 1572548369 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. 0.7751 (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 29 30 C C C C C N H H H H H C C H H B C H H C H C O O C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 0.03080 -0.02398 0.03491 -0.02392 0.03127 -0.05344 -0.00283 -0.00238 0.00112 0.00110 -0.00242 0.03428 0.03470 -0.00413 -0.00414 0.04473 0.00304 -0.00019 -0.00022 -0.00016 0.00010 0.00227 0.00334 0.00255 -0.00044 0.00000 0.00008 0.00003 -0.02261 -0.02326 34.62164 -26.96013 39.24265 -26.88937 35.15854 -17.26733 -12.66089 -10.62914 4.99759 4.92172 -10.80685 38.53197 39.01023 -18.45874 -18.52675 64.15212 3.41887 -0.85171 -0.97528 -0.17473 0.44672 2.55255 -2.02329 -1.54825 -0.49842 0.01427 0.37076 0.12684 -7.30537 -7.51615 12.35386 -9.62005 14.00275 -9.59480 12.54544 -6.16141 -4.51772 -3.79274 1.78326 1.75619 -3.85615 13.74916 13.91982 -6.58654 -6.61081 22.89107 1.21994 -0.30391 -0.34800 -0.06235 0.15940 0.91081 -0.72196 -0.55245 -0.17785 0.00509 0.13230 0.04526 -2.60674 -2.68195 11.54854 -8.99293 13.08994 -8.96933 11.72763 -5.75976 -4.22322 -3.54550 1.66701 1.64171 -3.60478 12.85288 13.01241 -6.15717 -6.17986 21.39884 1.14041 -0.28410 -0.32532 -0.05828 0.14901 0.85144 -0.67490 -0.51644 -0.16625 0.00476 0.12367 0.04231 -2.43681 -2.50712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.051700 0.027686 -0.057593 0.028702 -0.049571 0.037943 0.011966 -0.003282 0.002393 0.003894 0.000162 -0.108169 -0.106409 -0.003167 0.009267 -0.070316 -0.007139 -0.001259 -0.001382 0.001877 -0.001140 -0.002741 -0.011214 0.001506 -0.000636 -0.000854 -0.001033 -0.000519 -0.006239 0.002976 0.106277 -0.050278 0.120902 -0.050299 0.101685 -0.081483 0.000291 -0.000878 -0.000871 -0.002266 -0.004272 0.203783 0.199773 0.001549 -0.006573 0.144089 0.012743 0.001980 0.000147 -0.003651 -0.000059 0.006150 0.024171 -0.001923 0.001467 0.001161 0.001054 0.001392 0.005420 -0.003082 -0.054577 0.022592 -0.063309 0.021598 -0.052114 0.043540 -0.012257 0.004160 -0.001522 -0.001628 0.004110 -0.095614 -0.093364 0.001618 -0.002694 -0.073774 -0.005603 -0.000721 0.001235 0.001774 0.001199 -0.003410 -0.012957 0.000416 -0.000832 -0.000307 -0.000021 -0.000873 0.000819 0.000106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.075872 0.040365 -0.089882 0.038817 -0.080065 0.057688 0.006049 0.001540 0.002903 0.001742 -0.001317 -0.105387 -0.106507 0.007116 -0.002997 -0.085108 -0.006608 0.000695 -0.000154 0.002395 -0.000104 -0.001957 -0.005691 -0.005103 -0.000820 -0.000369 -0.000872 -0.000863 0.003859 -0.001729 0.032583 -0.013066 0.040163 -0.018416 0.034216 -0.024974 0.002297 0.004277 0.002228 -0.002221 -0.006613 0.041208 0.032110 0.019404 -0.019837 0.031091 0.002383 0.000810 -0.001099 -0.001394 0.000259 0.000764 0.001162 0.004194 -0.000518 -0.000245 -0.001096 -0.000435 0.009238 -0.008224 -0.076881 0.039441 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-4.235 -4.007 8.242 -3.959 -3.746 7.704 5 C 13 -0.3503 0.866 -0.3568 0.9249 0.3799 0.0142 -0.1479 0.3251 0.9341 -0.1301 0.0613 0.0689 -5.019 2.362 2.657 -1.791 0.843 0.948 -1.674 0.788 0.886 6 N 14 -0.159 0.3333 0.9293 -0.352 0.8603 -0.3688 0.9224 0.3858 0.0195 -0.0141 -4.0E-4 0.0145 -7.542 -0.219 7.761 -2.691 -0.078 2.769 -2.516 -0.073 2.589 7 H 1 0.8311 0.2481 -0.4977 -0.4329 0.8505 -0.2989 0.3491 0.4639 0.8142 -0.0054 -0.0034 0.0087 -2.873 -1.79 4.663 -1.025 -0.639 1.664 -0.958 -0.597 1.555 8 H 1 -0.1123 0.722 -0.6827 -0.5928 0.5027 0.6292 0.7975 0.4754 0.3716 -0.0027 -0.0024 0.0052 -1.456 -1.298 2.754 -0.519 -0.463 0.983 -0.486 -0.433 0.919 9 H 1 -0.3083 0.9322 -0.1895 0.2529 0.2723 0.9284 0.9171 0.2383 -0.3197 -0.0027 -0.0024 0.0051 -1.461 -1.271 2.732 -0.521 -0.454 0.975 -0.487 -0.424 0.911 10 H 1 0.641 0.6303 0.438 -0.4786 0.7744 -0.4139 -0.6001 0.0557 0.798 -0.0057 -0.0034 0.0091 -3.016 -1.828 4.844 -1.076 -0.652 1.728 -1.006 -0.61 1.616 11 H 1 0.8536 0.0903 -0.5131 0.4377 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0.22280 0.22869 0.24310 0.25679 0.26883 0.28453 0.31261 0.31995 0.33438 0.34186 0.35744 0.36260 0.37626 0.37913 0.39271 0.40237 0.41387 0.43389 0.43697 0.46178 0.46614 0.47647 0.48220 0.49745 0.51460 0.52053 0.52896 0.53612 0.53805 0.55574 0.55879 0.56899 0.57332 0.58034 0.58669 0.59910 0.60891 0.61959 0.63020 0.64392 0.66345 0.67689 0.69740 0.70271 0.70745 0.71538 0.71908 0.72783 0.73052 0.73883 0.74380 0.75491 0.75682 0.76003 0.76584 0.76690 0.77118 0.77787 0.77904 0.79039 0.79162 0.80023 0.80695 0.81475 0.82125 0.85602 0.86271 0.87326 0.88614 0.91151 0.92830 0.93951 0.94720 0.97399 0.99987 1.01395 1.04553 1.05433 1.06169 1.07516 1.08336 1.09597 1.10405 1.14453 1.15502 1.17234 1.17654 1.20711 1.21446 1.22257 1.22656 1.25080 1.25506 1.26990 1.28592 1.29456 1.30122 1.30638 1.32144 1.33188 1.35570 1.36366 1.37318 1.38019 1.40393 1.42309 1.43070 1.45636 1.47037 1.48157 1.50327 1.54331 1.55954 1.58635 1.60605 1.62257 1.64253 1.67528 1.68915 1.69313 1.71338 1.72901 1.73858 1.75863 1.77101 1.79470 1.79740 1.80556 1.81009 1.82050 1.82401 1.83438 1.83719 1.85376 1.85957 1.87008 1.88787 1.91885 1.93922 1.95134 1.97255 1.98524 1.99023 1.99290 1.99826 2.00813 2.01796 2.02364 2.03108 2.03720 2.04117 2.05808 2.06762 2.09009 2.10712 2.13172 2.14207 2.14273 2.15494 2.19436 2.19929 2.21994 2.25105 2.27583 2.28290 2.32929 2.35425 2.35777 2.36702 2.39463 2.39711 2.39852 2.42408 2.43673 2.46101 2.46846 2.47988 2.48414 2.54319 2.54510 2.56395 2.59293 2.63991 2.65439 2.68822 2.69288 2.70346 2.74034 2.76385 2.76606 2.76859 2.77082 2.80054 2.80956 2.82581 2.83689 2.84731 2.85964 2.87534 2.89108 2.92219 2.94702 2.97000 2.97394 2.99520 3.00710 3.03850 3.05824 3.07415 3.08840 3.10335 3.14296 3.20281 3.20665 3.27700 3.30608 3.32707 3.33292 3.35800 3.42310 3.53108 3.56913 3.73183 3.74123 3.79348 2-A. -2.52537829e+00 -8.21985358e-01 -2.52259056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4189 -2.0893 -0.6412 6.7807 -87.1991 -101.8580 -93.1399 3.3690 -2.4184 3.6385 6.8665 -7.7923 0.9258 3.3690 -2.4184 3.6385 -55.4880 -25.9846 1.5990 10.2685 3.8571 -4.6170 -10.7631 -22.3959 -10.3556 0.3618 -2201.1540 -1330.6281 -880.2072 92.3187 -41.3030 -17.0232 19.7947 3.9907 31.9417 -587.1508 -501.4189 -377.9139 41.9570 -12.0581 -10.8154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -765.7323454 0.775116 0. 0.750485 4.722E-9 6.811E-6 2.0225798,0.3188233,-2.3414031,3.0757636,-5.2857187,2.1535431 C01 [X(C11H13B1N3O2)] -2.0248065 -1.5912412 0.6963764 0.000002613 0.000005192 -0.000009358 -0.000001441 0.000002232 -0.000000724 0.000004627 -0.000001243 -0.000005211 -0.000007488 -0.000005310 0.000005989 0.000014563 0.000006723 0.000001533 -0.000008637 -0.000012361 0.000009488 -0.000000967 0.000000979 -0.000000303 -0.000002972 0.000000000 -0.000002526 -0.000001528 -0.000000485 -0.000001888 0.000001315 -0.000000139 -0.000000228 -0.000003306 0.000000825 -0.000002164 0.000006329 0.000000266 0.000003398 0.000003787 -0.000002461 -0.000000093 -0.000000972 -0.000000795 -0.000002299 0.000002061 0.000000363 -0.000000259 0.000008393 0.000019560 0.000019225 0.000009920 0.000005566 -0.000006827 -0.000005936 0.000001818 -0.000010711 0.000003219 -0.000001931 0.000004970 -0.000016818 -0.000009738 0.000006452 -0.000000716 0.000001346 0.000001977 -0.000016333 -0.000008849 -0.000003635 0.000008822 0.000012799 0.000013860 0.000009148 0.000001323 -0.000002660 -0.000002682 -0.000006152 -0.000005489 0.000002326 -0.000000111 0.000003925 0.000000577 0.000003802 0.000003406 0.000000324 0.000001891 0.000001111 0.000001454 -0.000012019 -0.000004305 -0.000009679 -0.000003090 -0.000016656 216.94759999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,29,6;17,25,20,22,24,23/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3,4.3,5.1/rA:30nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HC3OO1CHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s22;s23;s25;s25;s25;s13s16;s12s16;/rC:-2.1626,.622,.4328;-3.1503,-.1938,.9479;-3.294,-1.4947,.4594;-2.4273,-1.9341,-.5457;-1.46,-1.0792,-1.0329;-1.3359,.1848,-.552;-4.0664,-2.1558,.8558;-1.9705,1.6442,.7633;-3.8002,.1914,1.7341;-2.4996,-2.9424,-.9543;-.7454,-1.3409,-1.8143;1.0398,2.7433,-1.1785;1.448,1.7029,-2.1471;1.556,3.7027,-1.0383;2.3113,1.7805,-2.8214;-.2509,1.0705,-1.0533;.0775,-.3054,2.5343;-.1928,-1.3182,2.2248;-.4921,.1495,3.3482;1.0728,.3539,1.9395;1.3553,1.3665,2.2335;1.915,-.2072,.8496;1.4513,-1.3737,.379;2.9158,.3251,.4429;2.1729,-1.9457,-.7031;1.7494,-2.9457,-.8559;2.0361,-1.3262,-1.6023;3.2429,-2.0197,-.4638;.6639,.6587,-2.0952;-.0119,2.3818,-.4933; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 84 C1[X(C11H13BN3O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.94759999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,29,6;17,25,20,22,24,23/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3,4.3,5.1/rA:30nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HC3OO1CHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s22;s23;s25;s25;s25;s13s16;s12s16;/rC:-2.1626,.622,.4328;-3.1503,-.1938,.9479;-3.294,-1.4947,.4594;-2.4273,-1.9341,-.5457;-1.46,-1.0792,-1.0329;-1.3359,.1848,-.552;-4.0664,-2.1558,.8558;-1.9705,1.6442,.7633;-3.8002,.1914,1.7341;-2.4996,-2.9423,-.9543;-.7454,-1.3409,-1.8143;1.0398,2.7433,-1.1785;1.448,1.7029,-2.1471;1.556,3.7027,-1.0383;2.3113,1.7805,-2.8214;-.2509,1.0705,-1.0533;.0775,-.3054,2.5343;-.1928,-1.3182,2.2248;-.492,.1495,3.3482;1.0728,.3539,1.9395;1.3553,1.3665,2.2335;1.915,-.2072,.8496;1.4513,-1.3737,.379;2.9158,.3251,.4429;2.1729,-1.9457,-.7031;1.7494,-2.9457,-.8559;2.0361,-1.3262,-1.6023;3.2429,-2.0197,-.4638;.6639,.6587,-2.0952;-.0119,2.3818,-.4933; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 12 1 1 12 1 12 16 16 12 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 0 1 1 0 1 0 0 0 0 1 1 1 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "21_COOMe_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 6 12 12 12 13 13 16 16 17 17 17 19 20 20 22 22 23 25 25 25 2 6 8 3 9 4 7 5 10 6 11 16 18 13 14 30 15 29 29 30 18 19 20 30 21 22 23 24 25 26 27 28 1.3807 1.3581 1.0913 1.397 1.0903 1.398 1.0912 1.3799 1.0903 1.358 1.0907 1.4876 3.358 1.4789 1.0985 1.3062 1.0982 1.3069 1.4463 1.4458 1.093 1.0926 1.3339 4.4689 1.0916 1.4873 1.3406 1.2043 1.4208 1.0967 1.1005 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 16 13 13 14 12 12 15 6 6 29 18 18 19 6 17 17 17 21 20 20 23 22 23 23 23 26 26 27 13 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 12 12 12 13 13 13 16 16 16 17 17 17 18 19 20 20 20 22 22 22 23 25 25 25 25 25 25 29 30 30 30 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 18 16 18 18 14 30 30 15 29 29 29 30 30 19 20 20 17 30 21 22 22 23 24 24 25 26 27 28 27 28 28 16 16 19 19 121.0473 124.4964 114.4561 119.5616 119.1205 121.3171 118.7063 120.6649 120.6287 119.5824 121.2688 119.1488 121.0462 124.3016 114.6522 120.0503 119.7783 75.6204 120.099 84.6819 107.27 124.6354 111.7821 123.5805 124.7103 111.7452 123.5384 122.3098 122.0103 115.6404 117.8979 121.0817 121.0202 84.467 60.7673 122.1055 124.251 113.6328 112.9345 123.4501 123.6113 116.2293 106.0895 109.4273 110.8378 110.5785 110.1753 109.6819 100.4029 100.4247 132.5055 82.0761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 8 8 2 2 2 8 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 11 11 11 1 1 5 5 18 18 1 5 16 14 14 30 30 13 13 14 14 12 15 6 30 6 6 29 29 19 20 18 20 18 18 19 19 17 17 17 17 21 21 20 24 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 20 20 20 20 22 22 23 23 23 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 16 16 16 16 16 16 18 18 18 13 13 13 13 30 30 30 30 29 29 29 29 30 30 30 30 18 18 19 19 20 20 20 20 30 30 22 22 22 22 23 23 25 25 25 3 9 3 9 5 16 18 5 16 18 4 7 4 7 5 10 5 10 6 11 6 11 1 16 18 1 16 18 29 30 29 30 29 30 17 17 17 15 29 15 29 16 19 16 19 16 16 13 13 12 19 12 19 6 6 30 30 21 22 21 22 12 16 23 24 23 24 25 25 26 27 28 0.6834 -179.6477 -179.1511 0.5179 -0.9616 -177.8708 -75.9592 178.8886 1.9794 103.891 -0.0816 179.8034 -179.743 0.1419 -0.2347 179.7524 179.8804 -0.1326 -0.0356 -179.9936 179.9771 0.0191 0.6335 177.5327 70.6346 -179.4046 -2.5055 -109.4036 179.7132 2.101 2.8056 -174.8067 96.706 -80.9062 -66.9759 170.1323 50.2312 0.3202 179.4443 -179.1897 -0.0656 0.4386 89.2056 -179.0774 -90.3104 -0.3469 178.7892 -177.088 0.6662 177.0579 45.1438 -0.7037 -132.6178 109.7517 -70.3822 -127.9715 52.1624 179.8579 -1.4112 -0.2802 178.4507 -55.4066 41.4995 9.4093 -169.8844 -171.7642 8.9421 177.4986 -3.209 171.9676 -68.7159 52.373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00149 0.00343 0.00380 0.00753 0.00841 0.01165 0.01232 0.01280 0.01440 0.01639 0.01692 0.01805 0.01951 0.02138 0.02207 0.02315 0.02401 0.02565 0.02606 0.02725 0.02903 0.02988 0.03287 0.04467 0.04826 0.04963 0.07344 0.08257 0.08531 0.09946 0.10423 0.10797 0.11236 0.11533 0.11613 0.12021 0.12094 0.12413 0.12563 0.12992 0.13287 0.15712 0.16816 0.19136 0.19288 0.19474 0.19773 0.20605 0.20853 0.22359 0.23843 0.25888 0.27466 0.28429 0.29712 0.31012 0.33003 0.34318 0.34772 0.35027 0.35187 0.35297 0.35571 0.35865 0.36754 0.36900 0.36958 0.37074 0.37127 0.37271 0.39175 0.40847 0.42825 0.44831 0.46856 0.48256 0.48797 0.49494 0.53658 0.54602 0.62464 0.66059 0.93320 Angle between quadratic step and forces= 67.88 degrees. 1 2 3 0.00275568 0.00000250 0.00000000 0.00000180 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.60921 2.56652 2.06222 2.64001 2.06046 2.64187 2.06206 2.60764 2.06035 2.56632 2.06116 2.81110 6.34578 2.79475 2.07580 2.46842 2.07527 2.46971 2.73320 2.73208 2.06544 2.06468 2.52068 8.44491 2.06289 2.81054 2.53333 2.27582 2.68496 2.07237 2.07961 2.07679 2.11267 2.17287 1.99764 2.08674 2.07905 2.11738 2.07182 2.10600 2.10537 2.08711 2.11654 2.07954 2.11265 2.16947 2.00106 2.09527 2.09053 1.31982 2.09612 1.47798 1.87221 2.17530 1.95097 2.15689 2.17661 1.95032 2.15615 2.13471 2.12948 2.01831 2.05771 2.11327 2.11220 1.47423 1.06059 2.13114 2.16859 1.98327 1.97108 2.15461 2.15742 2.02858 1.85161 1.90987 1.93448 1.92996 1.92292 1.91431 1.75236 1.75274 2.31266 1.43250 0.01193 -3.13544 -3.12678 0.00904 -0.01678 -3.10443 -1.32574 3.12219 0.03455 1.81324 -0.00142 3.13816 -3.13711 0.00248 -0.00410 3.13727 3.13950 -0.00231 -0.00062 -3.14148 3.14119 0.00033 0.01106 3.09853 1.23281 -3.13120 -0.04373 -1.90945 3.13659 0.03667 0.04897 -3.05095 1.68784 -1.41208 -1.16895 2.96937 0.87670 0.00559 3.13189 -3.12745 -0.00114 0.00766 1.55693 -3.12549 -1.57621 -0.00606 3.12046 -3.09077 0.01163 3.09024 0.78791 -0.01228 -2.31462 1.91553 -1.22840 -2.23352 0.91041 3.13911 -0.02463 -0.00489 3.11455 -0.96703 0.72430 0.16422 -2.96504 -2.99785 0.15607 3.09794 -0.05601 3.00140 -1.19932 0.91408 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0.00000 -0.00369 0.00097 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00004 -0.00009 0.00005 0.00026 -0.00017 0.00002 -0.00004 0.00002 -0.00005 -0.00001 0.00005 0.00007 0.00001 -0.00012 -0.00003 0.00008 0.00002 0.00004 -0.00002 0.00000 -0.00028 -0.00262 0.00003 0.00001 0.00011 0.00009 0.00004 0.00012 0.00272 -0.00003 0.00005 0.00266 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00007 0.00011 0.00005 0.00009 -0.00009 -0.00017 0.00084 -0.00013 -0.00021 0.00080 0.00061 0.00041 0.00069 0.00049 -0.00318 -0.00338 0.00126 0.00066 0.00172 0.00005 0.00007 -0.00008 -0.00006 0.00011 -0.00352 -0.00002 -0.00365 -0.00003 -0.00001 -0.00008 0.00011 0.00004 0.00065 -0.00014 0.00047 -0.00077 -0.00067 0.00111 0.00101 -0.00014 -0.00029 -0.00004 -0.00020 0.00223 -0.00014 -0.00144 -0.00122 -0.00158 -0.00136 0.00002 -0.00021 -0.00097 -0.00093 -0.00099 -0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00003 0.00000 0.00004 -0.00000 -0.00004 -0.00001 0.00006 -0.00534 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00003 -0.00007 0.00002 -0.00001 -0.00003 0.00637 0.00002 0.00003 -0.00007 0.00001 0.00004 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00279 0.00000 -0.00369 0.00097 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00004 -0.00009 0.00005 0.00026 -0.00017 0.00002 -0.00004 0.00002 -0.00005 -0.00001 0.00005 0.00007 0.00001 -0.00012 -0.00003 0.00008 0.00002 0.00004 -0.00002 -0.00000 -0.00028 -0.00262 0.00003 0.00001 0.00011 0.00009 0.00004 0.00012 0.00272 -0.00003 0.00005 0.00265 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00007 0.00011 0.00005 0.00009 -0.00009 -0.00017 0.00084 -0.00013 -0.00021 0.00080 0.00061 0.00041 0.00069 0.00049 -0.00319 -0.00338 0.00126 0.00066 0.00172 0.00005 0.00007 -0.00008 -0.00006 0.00011 -0.00352 -0.00002 -0.00365 -0.00003 -0.00001 -0.00008 0.00011 0.00004 0.00065 -0.00014 0.00047 -0.00077 -0.00067 0.00111 0.00101 -0.00014 -0.00029 -0.00004 -0.00019 0.00222 -0.00014 -0.00144 -0.00122 -0.00158 -0.00136 0.00002 -0.00021 -0.00097 -0.00093 -0.00099 2.60919 2.56651 2.06222 2.64003 2.06046 2.64183 2.06206 2.60769 2.06035 2.56628 2.06115 2.81115 6.34044 2.79475 2.07580 2.46843 2.07527 2.46971 2.73323 2.73200 2.06546 2.06468 2.52066 8.45128 2.06291 2.81057 2.53326 2.27583 2.68500 2.07237 2.07960 2.07678 2.11268 2.17285 1.99765 2.08673 2.07907 2.11737 2.07182 2.10598 2.10538 2.08710 2.11656 2.07952 2.11264 2.16946 2.00109 2.09529 2.09050 1.32261 2.09612 1.47429 1.87318 2.17530 1.95097 2.15689 2.17660 1.95031 2.15616 2.13467 2.12950 2.01833 2.05775 2.11318 2.11225 1.47448 1.06042 2.13116 2.16854 1.98329 1.97103 2.15460 2.15748 2.02866 1.85162 1.90974 1.93446 1.93004 1.92294 1.91435 1.75234 1.75274 2.31237 1.42988 0.01196 -3.13543 -3.12667 0.00913 -0.01674 -3.10431 -1.32301 3.12217 0.03460 1.81589 -0.00148 3.13812 -3.13714 0.00246 -0.00409 3.13729 3.13950 -0.00231 -0.00055 -3.14137 3.14125 0.00043 0.01096 3.09836 1.23364 -3.13133 -0.04393 -1.90865 3.13720 0.03708 0.04965 -3.05046 1.68465 -1.41546 -1.16769 2.97003 0.87842 0.00564 3.13197 -3.12753 -0.00120 0.00777 1.55341 -3.12551 -1.57986 -0.00609 3.12045 -3.09085 0.01174 3.09029 0.78856 -0.01242 -2.31415 1.91476 -1.22907 -2.23241 0.91142 3.13897 -0.02492 -0.00493 3.11436 -0.96480 0.72416 0.16278 -2.96626 -2.99943 0.15471 3.09795 -0.05622 3.00043 -1.20025 0.91309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.010078 0.002756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390944e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 320 A 303 A 303 516 320 61 60 1194.3156771176 30 30 30 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 -0.0241286154 0.000000 1.380733 0.000000 2.400296 1.397031 0.000000 2.749838 2.404650 1.398017 0.000000 2.352877 2.750382 2.400690 1.379906 0.000000 1.358142 2.384378 2.770943 2.383553 1.358039 0.000000 3.394087 2.167343 1.091196 2.167849 3.394027 3.862137 0.000000 1.091279 2.191812 3.420029 3.837515 3.302051 2.064610 4.340655 0.000000 2.135547 1.090348 2.173486 3.405900 3.840212 3.361454 2.520303 2.529971 0.000000 3.839627 3.405389 2.173824 1.090290 2.135062 3.360858 2.519881 4.926115 4.328953 0.000000 3.303154 3.837829 3.418877 2.188651 1.090720 2.066306 4.338430 4.129806 4.926524 2.526156 0.000000 4.165498 5.541197 6.278963 5.856620 4.569613 3.547130 7.362924 3.747078 6.198464 6.701075 4.502405 0.000000 4.567328 5.858380 6.285318 5.550754 4.175849 3.549469 7.369880 4.489986 6.700134 6.211662 3.766482 1.478919 0.000000 5.048026 6.424695 7.264911 6.919822 5.653555 4.579852 8.337927 4.463120 6.978834 7.785385 5.597910 1.098468 2.289205 0.000000 5.652219 6.923463 7.273938 6.436776 5.059541 4.582364 8.348097 5.585922 7.786410 6.995430 4.483375 2.289726 1.098183 2.728575 0.000000 2.462556 3.742946 4.257826 3.744653 2.466444 1.487568 5.348969 2.566355 4.597814 4.601034 2.576496 2.116569 2.117211 3.192768 3.192985 0.000000 3.208445 3.598265 4.133574 4.291033 3.960719 3.429766 4.838691 3.336356 3.990393 5.075967 4.545256 4.899543 5.275117 5.569056 6.166419 3.856416 0.000000 3.294805 3.411982 3.572855 3.612192 3.503623 3.358043 4.192908 3.751235 3.941194 4.250424 4.076742 5.440352 5.561688 6.238232 6.429351 4.056511 1.092984 0.000000 3.393097 3.597953 4.347332 4.821713 4.651912 3.990600 4.929748 3.331830 3.681098 5.665829 5.379249 5.437375 6.031136 6.005052 6.970141 4.503275 1.092583 1.872393 0.000000 3.579054 4.372391 4.967616 4.864383 4.159784 3.469582 5.821043 3.508519 4.880027 5.657023 4.502098 3.928347 4.319758 4.507198 5.122020 3.350007 1.333888 2.116412 2.115442 0.000000 4.021483 4.938398 5.740241 5.738194 4.957514 4.049489 6.610589 3.646838 5.311243 6.602243 5.303576 3.692835 4.394489 4.025267 5.161208 3.670293 2.125729 3.099123 2.477155 1.091636 0.000000 4.181851 5.066248 5.379919 4.876957 3.961624 3.561789 6.290763 4.304876 5.796932 5.497618 3.931796 3.685735 3.584213 4.356673 4.193386 3.153537 2.494865 2.751024 3.487710 1.487274 2.169180 0.000000 4.128701 4.784420 4.747550 4.026537 3.248997 3.326315 5.593186 4.578656 5.644830 4.455141 3.104392 4.420992 3.980810 5.271638 4.575117 3.305077 2.770184 2.472429 3.861717 2.358609 3.310221 1.340582 0.000000 5.087017 6.109114 6.470973 5.884760 4.826730 4.368756 7.421312 5.071273 6.840245 6.477290 4.612455 3.463463 3.280316 3.930755 3.624831 3.580800 3.581533 3.941922 4.481593 2.374224 2.593430 1.204311 2.243865 0.000000 5.165210 5.842157 5.607266 4.602887 3.749285 4.107673 6.434438 5.674909 6.795899 4.784182 3.180683 4.847299 3.990309 5.691871 4.288466 3.885191 4.190679 3.816064 5.282466 3.671704 4.501453 2.345110 1.420822 2.649901 0.000000 5.449150 5.902038 5.410341 4.308684 3.716927 4.405840 6.113688 6.125880 6.880976 4.250179 3.117374 5.742129 4.833956 6.653721 5.149332 4.491113 4.610868 3.988932 5.681470 4.377154 5.319350 3.230378 2.021143 3.707524 1.096651 0.000000 5.056312 5.889377 5.717472 4.626939 3.550783 3.841418 6.631049 5.520139 6.891820 4.858485 2.789641 4.211026 3.133343 5.083149 3.348632 3.357972 4.689312 4.428834 5.751223 4.036677 4.735806 2.697854 2.066380 2.771914 1.100482 1.806127 0.000000 6.082916 6.797047 6.622639 5.671480 4.829673 5.082605 7.428681 6.489149 7.702262 5.836830 4.265127 5.296264 4.462361 5.993469 4.568129 4.701453 4.684787 4.418644 5.760778 4.014841 4.722836 2.602560 2.082646 2.535232 1.098991 1.800490 1.798194 0.000000 3.792217 4.953259 5.179548 4.321934 2.942655 2.569974 6.245355 4.010244 5.899963 4.927111 2.462334 2.308107 1.306912 3.343555 2.121306 1.446348 4.765024 4.827425 5.587990 4.066774 4.440405 3.314643 3.297355 3.409450 3.316272 3.963024 2.462852 4.060370 0.000000 2.929147 4.308148 5.167899 4.946149 3.790292 2.565748 6.232876 2.441164 4.910228 5.894731 4.017612 1.306233 2.308063 2.121353 3.343475 1.445753 4.049135 4.594652 4.468854 3.347735 3.214928 3.495614 4.123831 3.698310 4.852235 5.622787 4.378719 5.474272 2.447819 0.000000 C11H13BN3O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.94759999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,29,6;17,25,20,22,24,23/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3,4.3,5.1/rA:30nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HC3OO1CHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s22;s23;s25;s25;s25;s13s16;s12s16;/rC:-1.897,.9789,.8289;-3.1743,.4544,.8284;-3.6424,-.219,-.3026;-2.797,-.3409,-1.4093;-1.531,.2061,-1.3631;-1.0917,.8628,-.2585;-4.6475,-.6433,-.3214;-1.446,1.5067,1.6709;-3.796,.5707,1.7166;-3.118,-.8613,-2.312;-.8099,.1568,-2.1799;2.062,2.2505,.5842;2.2793,1.8245,-.8153;2.8281,2.7111,1.2227;3.2294,1.92,-1.3577;.2959,1.3967,-.2105;-.5122,-1.6826,1.9659;-1.0364,-2.1854,1.1492;-1.0417,-1.5582,2.9134;.7357,-1.2373,1.8122;1.2742,-.731,2.6156;1.5343,-1.3972,.5677;.8103,-1.8585,-.4619;2.711,-1.1505,.4977;1.492,-1.9856,-1.702;.801,-2.5049,-2.3769;1.7339,-.985,-2.091;2.4154,-2.5694,-1.5824;1.2017,1.2974,-1.3338;.8425,2.0042,.9821; 0.6642537 0.4298306 0.3756252 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= 319 319 319 319 319 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -765.732345449675 -765.732345450 1 0.7751 7.581255238561e+02 -4.170044602075e+03 1.451895184267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572651210 LenY= 1572548369 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. 0.7751 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9032 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.16D-14 1.08D-09 XBig12= 3.71D+02 1.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.16D-14 1.08D-09 XBig12= 5.00D+01 1.60D+00. 90 vectors produced by pass 2 Test12= 3.16D-14 1.08D-09 XBig12= 1.70D+00 2.79D-01. 90 vectors produced by pass 3 Test12= 3.16D-14 1.08D-09 XBig12= 3.22D-02 3.24D-02. 90 vectors produced by pass 4 Test12= 3.16D-14 1.08D-09 XBig12= 3.45D-04 2.05D-03. 90 vectors produced by pass 5 Test12= 3.16D-14 1.08D-09 XBig12= 3.59D-06 1.72D-04. 90 vectors produced by pass 6 Test12= 3.16D-14 1.08D-09 XBig12= 3.32D-08 1.69D-05. 68 vectors produced by pass 7 Test12= 3.16D-14 1.08D-09 XBig12= 2.83D-10 1.34D-06. 20 vectors produced by pass 8 Test12= 3.16D-14 1.08D-09 XBig12= 2.51D-12 1.18D-07. 3 vectors produced by pass 9 Test12= 3.16D-14 1.08D-09 XBig12= 2.24D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 721 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.893 69.012 124.359 -4.960 15.991 137.041 272.552 59.143 133.192 -7.892 20.538 164.568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C N H H H H H C C H H B C H H C H C O O C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 0.03080 -0.02398 0.03491 -0.02392 0.03127 -0.05344 -0.00283 -0.00238 0.00112 0.00110 -0.00242 0.03428 0.03470 -0.00413 -0.00414 0.04473 0.00304 -0.00019 -0.00022 -0.00016 0.00010 0.00227 0.00334 0.00255 -0.00044 0.00000 0.00008 0.00003 -0.02261 -0.02326 34.62154 -26.96004 39.24262 -26.88927 35.15841 -17.26728 -12.66089 -10.62911 4.99755 4.92168 -10.80681 38.53192 39.01021 -18.45872 -18.52674 64.15211 3.41889 -0.85172 -0.97528 -0.17475 0.44673 2.55256 -2.02328 -1.54824 -0.49842 0.01427 0.37076 0.12684 -7.30538 -7.51614 12.35383 -9.62001 14.00274 -9.59476 12.54540 -6.16140 -4.51772 -3.79273 1.78325 1.75618 -3.85614 13.74915 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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) 0 2-A -765.7323454 0.775115 0. 0.750485 1.475E-9 6.808E-6 0.2358193 0.2522663 -765.4800791 -765.479135 -765.5425462 2.0225779,0.3188225,-2.3414004,3.0757608,-5.2857213,2.1535419 C01 [X(C11H13B1N3O2)] -2.0248065 -1.5912408 0.6963764 -0.7577739 -0.5113137 0.4137425 0.1206704 0.2325964 -0.0266348 0.8574501 0.6319152 -0.3566793 0.318133 0.1498015 -0.28207 0.389914 0.1231043 -0.188875 -0.2151421 -0.0007704 0.0489388 -0.4281428 -0.331514 0.1242996 -0.3400704 -0.2022178 0.2022957 0.1621912 0.2290033 -0.0746525 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AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,29,6;17,25,20,22,24,23/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3,4.3,5.1/rA:30nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HC3OO1CHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s22;s23;s25;s25;s25;s13s16;s12s16;/rC:-2.1626,.622,.4328;-3.1503,-.1938,.9479;-3.294,-1.4947,.4594;-2.4273,-1.9341,-.5457;-1.46,-1.0792,-1.0329;-1.3359,.1848,-.552;-4.0664,-2.1558,.8558;-1.9705,1.6442,.7633;-3.8002,.1914,1.7341;-2.4996,-2.9424,-.9543;-.7454,-1.3409,-1.8143;1.0398,2.7433,-1.1785;1.448,1.7029,-2.1471;1.556,3.7027,-1.0383;2.3113,1.7805,-2.8214;-.2509,1.0705,-1.0533;.0775,-.3054,2.5343;-.1928,-1.3182,2.2248;-.4921,.1495,3.3482;1.0728,.3539,1.9395;1.3553,1.3665,2.2335;1.915,-.2072,.8496;1.4513,-1.3737,.379;2.9158,.3251,.4429;2.1729,-1.9457,-.7031;1.7494,-2.9457,-.8559;2.0361,-1.3262,-1.6023;3.2429,-2.0197,-.4638;.6639,.6587,-2.0952;-.0119,2.3818,-.4933; Gaussian 16 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C11H13BN3O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.94759999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,29,6;17,25,20,22,24,23/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3,4.3,5.1/rA:30nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HC3OO1CHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s22;s23;s25;s25;s25;s13s16;s12s16;/rC:-2.1626,.622,.4328;-3.1503,-.1938,.9479;-3.294,-1.4947,.4594;-2.4273,-1.9341,-.5457;-1.46,-1.0792,-1.0329;-1.3359,.1848,-.552;-4.0664,-2.1558,.8558;-1.9705,1.6442,.7633;-3.8002,.1914,1.7341;-2.4996,-2.9423,-.9543;-.7454,-1.3409,-1.8143;1.0398,2.7433,-1.1785;1.448,1.7029,-2.1471;1.556,3.7027,-1.0383;2.3113,1.7805,-2.8214;-.2509,1.0705,-1.0533;.0775,-.3054,2.5343;-.1928,-1.3182,2.2248;-.492,.1495,3.3482;1.0728,.3539,1.9395;1.3553,1.3665,2.2335;1.915,-.2072,.8496;1.4513,-1.3737,.379;2.9158,.3251,.4429;2.1729,-1.9457,-.7031;1.7494,-2.9457,-.8559;2.0361,-1.3262,-1.6023;3.2429,-2.0197,-.4638;.6639,.6587,-2.0952;-.0119,2.3818,-.4933; chk=21_COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 12 1 1 12 1 12 16 16 12 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 0 1 1 0 1 0 0 0 0 1 1 1 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "21_COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 807 A 709 A 709 1088 807 61 60 1194.3156771176 30 30 30 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 -0.0241286154 0.000000 1.380733 0.000000 2.400296 1.397031 0.000000 2.749838 2.404650 1.398017 0.000000 2.352877 2.750382 2.400690 1.379906 0.000000 1.358142 2.384378 2.770943 2.383553 1.358039 0.000000 3.394087 2.167343 1.091196 2.167849 3.394027 3.862137 0.000000 1.091279 2.191812 3.420029 3.837515 3.302051 2.064610 4.340655 0.000000 2.135547 1.090348 2.173486 3.405900 3.840212 3.361454 2.520303 2.529971 0.000000 3.839627 3.405389 2.173824 1.090290 2.135062 3.360858 2.519881 4.926115 4.328953 0.000000 3.303154 3.837829 3.418877 2.188651 1.090720 2.066306 4.338430 4.129806 4.926524 2.526156 0.000000 4.165498 5.541197 6.278963 5.856620 4.569613 3.547130 7.362924 3.747078 6.198464 6.701075 4.502405 0.000000 4.567328 5.858380 6.285318 5.550754 4.175849 3.549469 7.369880 4.489986 6.700134 6.211662 3.766482 1.478919 0.000000 5.048026 6.424695 7.264911 6.919822 5.653555 4.579852 8.337927 4.463120 6.978834 7.785385 5.597910 1.098468 2.289205 0.000000 5.652219 6.923463 7.273938 6.436776 5.059541 4.582364 8.348097 5.585922 7.786410 6.995430 4.483375 2.289726 1.098183 2.728575 0.000000 2.462556 3.742946 4.257826 3.744653 2.466444 1.487568 5.348969 2.566355 4.597814 4.601034 2.576496 2.116569 2.117211 3.192768 3.192985 0.000000 3.208445 3.598265 4.133574 4.291033 3.960719 3.429766 4.838691 3.336356 3.990393 5.075967 4.545256 4.899543 5.275117 5.569056 6.166419 3.856416 0.000000 3.294805 3.411982 3.572855 3.612192 3.503623 3.358043 4.192908 3.751235 3.941194 4.250424 4.076742 5.440352 5.561688 6.238232 6.429351 4.056511 1.092984 0.000000 3.393097 3.597953 4.347332 4.821713 4.651912 3.990600 4.929748 3.331830 3.681098 5.665829 5.379249 5.437375 6.031136 6.005052 6.970141 4.503275 1.092583 1.872393 0.000000 3.579054 4.372391 4.967616 4.864383 4.159784 3.469582 5.821043 3.508519 4.880027 5.657023 4.502098 3.928347 4.319758 4.507198 5.122020 3.350007 1.333888 2.116412 2.115442 0.000000 4.021483 4.938398 5.740241 5.738194 4.957514 4.049489 6.610589 3.646838 5.311243 6.602243 5.303576 3.692835 4.394489 4.025267 5.161208 3.670293 2.125729 3.099123 2.477155 1.091636 0.000000 4.181851 5.066248 5.379919 4.876957 3.961624 3.561789 6.290763 4.304876 5.796932 5.497618 3.931796 3.685735 3.584213 4.356673 4.193386 3.153537 2.494865 2.751024 3.487710 1.487274 2.169180 0.000000 4.128701 4.784420 4.747550 4.026537 3.248997 3.326315 5.593186 4.578656 5.644830 4.455141 3.104392 4.420992 3.980810 5.271638 4.575117 3.305077 2.770184 2.472429 3.861717 2.358609 3.310221 1.340582 0.000000 5.087017 6.109114 6.470973 5.884760 4.826730 4.368756 7.421312 5.071273 6.840245 6.477290 4.612455 3.463463 3.280316 3.930755 3.624831 3.580800 3.581533 3.941922 4.481593 2.374224 2.593430 1.204311 2.243865 0.000000 5.165210 5.842157 5.607266 4.602887 3.749285 4.107673 6.434438 5.674909 6.795899 4.784182 3.180683 4.847299 3.990309 5.691871 4.288466 3.885191 4.190679 3.816064 5.282466 3.671704 4.501453 2.345110 1.420822 2.649901 0.000000 5.449150 5.902038 5.410341 4.308684 3.716927 4.405840 6.113688 6.125880 6.880976 4.250179 3.117374 5.742129 4.833956 6.653721 5.149332 4.491113 4.610868 3.988932 5.681470 4.377154 5.319350 3.230378 2.021143 3.707524 1.096651 0.000000 5.056312 5.889377 5.717472 4.626939 3.550783 3.841418 6.631049 5.520139 6.891820 4.858485 2.789641 4.211026 3.133343 5.083149 3.348632 3.357972 4.689312 4.428834 5.751223 4.036677 4.735806 2.697854 2.066380 2.771914 1.100482 1.806127 0.000000 6.082916 6.797047 6.622639 5.671480 4.829673 5.082605 7.428681 6.489149 7.702262 5.836830 4.265127 5.296264 4.462361 5.993469 4.568129 4.701453 4.684787 4.418644 5.760778 4.014841 4.722836 2.602560 2.082646 2.535232 1.098991 1.800490 1.798194 0.000000 3.792217 4.953259 5.179548 4.321934 2.942655 2.569974 6.245355 4.010244 5.899963 4.927111 2.462334 2.308107 1.306912 3.343555 2.121306 1.446348 4.765024 4.827425 5.587990 4.066774 4.440405 3.314643 3.297355 3.409450 3.316272 3.963024 2.462852 4.060370 0.000000 2.929147 4.308148 5.167899 4.946149 3.790292 2.565748 6.232876 2.441164 4.910228 5.894731 4.017612 1.306233 2.308063 2.121353 3.343475 1.445753 4.049135 4.594652 4.468854 3.347735 3.214928 3.495614 4.123831 3.698310 4.852235 5.622787 4.378719 5.474272 2.447819 0.000000 C11H13BN3O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.94759999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,30,29,6;17,25,20,22,24,23/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,3.3,4.3,5.1/rA:30nC3C3C3C3C3NHHHHHC3C3HHBC3HHC3HC3OO1CHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s17;s17;s20;s20;s22;s22;s23;s25;s25;s25;s13s16;s12s16;/rC:-1.897,.9789,.8289;-3.1743,.4544,.8284;-3.6424,-.219,-.3026;-2.797,-.3409,-1.4093;-1.531,.2061,-1.3631;-1.0917,.8628,-.2585;-4.6475,-.6433,-.3214;-1.446,1.5067,1.6709;-3.796,.5707,1.7166;-3.118,-.8613,-2.312;-.8099,.1568,-2.1799;2.062,2.2505,.5842;2.2793,1.8245,-.8153;2.8281,2.7111,1.2227;3.2294,1.92,-1.3577;.2959,1.3967,-.2105;-.5122,-1.6826,1.9659;-1.0364,-2.1854,1.1492;-1.0417,-1.5582,2.9134;.7357,-1.2373,1.8122;1.2742,-.731,2.6156;1.5343,-1.3972,.5677;.8103,-1.8585,-.4619;2.711,-1.1505,.4977;1.492,-1.9856,-1.702;.801,-2.5049,-2.3769;1.7339,-.985,-2.091;2.4154,-2.5694,-1.5824;1.2017,1.2974,-1.3338;.8425,2.0042,.9821; 0.6642537 0.4298306 0.3756252 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= 798 797 797 798 798 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -766.180376960907 -766.372774938367 -0.192397977460 -766.571796373592 -0.199021435225 -766.572061987591 -0.000265613999 -766.572107095217 -0.000045107625 -766.572132422263 -0.000025327047 -766.572134758987 -0.000002336723 -766.572136186066 -0.000001427079 -766.572137224574 -0.000001038508 -766.572138069435 -0.000000844861 -766.572138333896 -0.000000264461 -766.572138394356 -0.000000060460 -766.572138412955 -0.000000018599 -766.572138417672 -0.000000004717 -766.572138419159 -0.000000001487 -766.572138419345 -0.000000000186 -766.572138419406 -0.000000000061 -766.572138419 17 0.7737 7.627021938410e+02 -4.176153890113e+03 1.452588009350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571544216 LenY= 1570892160 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. 0.7737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C N H H H H H C C H H B C H H C H C O O C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 0.01099 -0.01182 0.01215 -0.01185 0.01100 -0.03120 -0.00267 -0.00223 0.00103 0.00102 -0.00227 0.00730 0.00729 -0.00426 -0.00426 0.01274 0.00116 -0.00021 -0.00023 0.00030 0.00009 0.00170 0.00190 0.00236 -0.00035 -0.00000 0.00007 0.00003 -0.01274 -0.01314 12.35466 -13.28873 13.66394 -13.32428 12.36418 -10.08142 -11.95025 -9.97447 4.60832 4.53720 -10.15491 8.20412 8.19203 -19.05290 -19.04525 18.27536 1.30946 -0.95139 -1.03857 0.33804 0.40752 1.91183 -1.15169 -1.43069 -0.39844 -0.01399 0.30125 0.12219 -4.11740 -4.24635 4.40845 -4.74175 4.87563 -4.75443 4.41185 -3.59730 -4.26415 -3.55914 1.64436 1.61899 -3.62352 2.92743 2.92312 -6.79855 -6.79582 6.52110 0.46725 -0.33948 -0.37059 0.12062 0.14541 0.68219 -0.41095 -0.51051 -0.14217 -0.00499 0.10749 0.04360 -1.46919 -1.51520 4.12107 -4.43264 4.55780 -4.44450 4.12425 -3.36280 -3.98618 -3.32713 1.53717 1.51345 -3.38731 2.73660 2.73257 -6.35536 -6.35281 6.09600 0.43679 -0.31735 -0.34643 0.11276 0.13593 0.63772 -0.38416 -0.47723 -0.13291 -0.00467 0.10049 0.04076 -1.37342 -1.41643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.050633 0.026911 -0.057417 0.027727 -0.048715 0.040133 0.011126 -0.002865 0.002347 0.003752 0.000216 -0.114952 -0.113045 -0.003953 0.008648 -0.072750 -0.007473 -0.001263 -0.001378 0.002115 -0.001139 -0.002811 -0.012029 0.002160 -0.000641 -0.000867 -0.001069 -0.000540 -0.010119 -0.000181 0.103912 -0.049054 0.119737 -0.048917 0.099849 -0.085439 0.000746 -0.000849 -0.000994 -0.002297 -0.003910 0.216748 0.211705 0.002503 -0.005768 0.147822 0.013494 0.001980 0.000188 -0.003934 -0.000048 0.006223 0.025950 -0.002962 0.001444 0.001155 0.001087 0.001407 0.011936 0.002583 -0.053279 0.022143 -0.062320 0.021190 -0.051134 0.045306 -0.011873 0.003713 -0.001352 -0.001455 0.003694 -0.101796 -0.098661 0.001450 -0.002880 -0.075071 -0.006021 -0.000717 0.001191 0.001819 0.001187 -0.003412 -0.013921 0.000803 -0.000803 -0.000288 -0.000018 -0.000867 -0.001817 -0.002402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.074396 0.039195 -0.089252 0.037806 -0.078810 0.061518 0.005393 0.001413 0.002841 0.001764 -0.001164 -0.112289 -0.112446 0.006656 -0.003636 -0.087618 -0.007108 0.000673 -0.000193 0.002632 -0.000084 -0.001957 -0.006717 -0.004989 -0.000772 -0.000332 -0.000884 -0.000844 -0.000231 -0.005575 0.031594 -0.012942 0.039752 -0.017775 0.033941 -0.026505 0.002342 0.003882 0.002030 -0.002119 -0.005988 0.042949 0.034781 0.019866 -0.019994 0.031770 0.002559 0.000823 -0.001107 -0.001510 0.000206 0.000803 0.001390 0.004632 -0.000510 -0.000226 -0.001080 -0.000438 0.011601 -0.007207 -0.075422 0.038391 -0.095117 0.035962 -0.081212 0.064644 -0.004301 0.004351 0.001521 -0.000345 -0.000087 -0.121770 -0.130667 0.007747 -0.006354 -0.090934 -0.009940 -0.001104 -0.001705 0.000532 -0.002915 -0.003657 -0.006218 -0.004720 0.002149 0.001519 0.003343 0.001000 -0.006591 -0.010247 -0.3797 0.2109 0.9008 0.8557 0.4501 0.2553 -0.3515 0.8677 -0.3514 -0.0843 -0.0803 0.1646 -11.307 -10.78 22.086 -4.034 -3.847 7.881 -3.771 -3.596 7.367 1 C 13 -0.355 0.8612 -0.3636 -0.4872 0.1615 0.8582 0.7979 0.4819 0.3622 -0.0814 0.0367 0.0447 -10.926 4.927 5.999 -3.899 1.758 2.141 -3.644 1.643 2.001 2 C 13 -0.1547 0.3347 0.9295 0.921 0.3894 0.0131 -0.3575 0.8581 -0.3685 -0.1032 -0.0946 0.1978 -13.846 -12.692 26.538 -4.941 -4.529 9.47 -4.619 -4.234 8.852 3 C 13 -0.3607 0.8573 -0.3672 0.1821 0.4509 0.8738 0.9147 0.2483 -0.3187 -0.0802 0.036 0.0442 -10.766 4.837 5.929 -3.841 1.726 2.116 -3.591 1.613 1.978 4 C 13 0.079 0.4261 0.9012 0.927 0.3011 -0.2236 -0.3666 0.8531 -0.3712 -0.0866 -0.0825 0.169 -11.614 -11.07 22.685 -4.144 -3.95 8.094 -3.874 -3.693 7.567 5 C 13 -0.3532 0.8646 -0.3574 0.9237 0.3829 0.0135 -0.1485 0.3253 0.9339 -0.1373 0.0652 0.072 -5.295 2.516 2.778 -1.889 0.898 0.991 -1.766 0.839 0.927 6 N 14 -0.1593 0.3334 0.9292 -0.3516 0.8604 -0.369 0.9225 0.3855 0.0199 -0.0138 4.0E-4 0.0134 -7.372 0.207 7.166 -2.631 0.074 2.557 -2.459 0.069 2.39 7 H 1 0.819 0.266 -0.5084 -0.4513 0.8458 -0.2845 0.3544 0.4624 0.8127 -0.0048 -0.0031 0.0079 -2.569 -1.636 4.205 -0.917 -0.584 1.501 -0.857 -0.546 1.403 8 H 1 -0.2553 0.8242 -0.5054 -0.5449 0.3091 0.7794 0.7987 0.4744 0.3702 -0.0028 -0.0022 0.005 -1.498 -1.157 2.654 -0.534 -0.413 0.947 -0.5 -0.386 0.885 9 H 1 -0.3322 0.8992 -0.2846 0.217 0.3665 0.9047 0.9179 0.2388 -0.3169 -0.0028 -0.0021 0.0049 -1.515 -1.122 2.637 -0.541 -0.4 0.941 -0.505 -0.374 0.88 10 H 1 0.6298 0.6437 0.4348 -0.4898 0.7635 -0.4209 -0.6029 0.0521 0.7961 -0.0051 -0.0031 0.0082 -2.725 -1.662 4.387 -0.972 -0.593 1.566 -0.909 -0.554 1.463 11 H 1 0.8664 0.1023 -0.4887 0.4119 0.4069 0.8153 -0.2823 0.9077 -0.3104 -0.1524 -0.1409 0.2933 -20.456 -18.904 39.36 -7.299 -6.746 14.045 -6.823 -6.306 13.129 12 C 13 0.7005 0.4227 0.575 -0.6574 0.0684 0.7505 -0.2779 0.9037 -0.3258 -0.1524 -0.141 0.2934 -20.444 -18.927 39.371 -7.295 -6.754 14.049 -6.82 -6.313 13.133 13 C 13 0.7526 0.0039 -0.6585 -0.2883 0.901 -0.3242 0.592 0.4338 0.6792 -0.0213 -0.0024 0.0237 -11.365 -1.288 12.653 -4.055 -0.46 4.515 -3.791 -0.43 4.221 14 H 1 0.5378 0.4236 0.729 -0.2801 0.9053 -0.3194 0.7952 0.0324 -0.6054 -0.0213 -0.0024 0.0237 -11.376 -1.281 12.657 -4.059 -0.457 4.516 -3.794 -0.427 4.222 15 H 1 -0.1143 0.2983 0.9476 0.9431 0.3323 0.0091 -0.3122 0.8948 -0.3193 -0.1075 -0.1033 0.2108 -18.41 -17.69 36.099 -6.569 -6.312 12.881 -6.141 -5.901 12.041 16 B 11 0.4088 0.452 0.7928 0.8727 0.0606 -0.4845 -0.2671 0.8899 -0.3697 -0.0104 -0.0094 0.0198 -1.391 -1.26 2.651 -0.496 -0.449 0.946 -0.464 -0.42 0.884 17 C 13 0.7369 -0.2806 -0.615 0.6679 0.1612 0.7266 0.1048 0.9462 -0.3062 -0.0022 -2.0E-4 0.0024 -1.177 -0.109 1.287 -0.42 -0.039 0.459 -0.393 -0.036 0.429 18 H 1 0.7831 0.4083 0.469 -0.5897 0.7271 0.3516 -0.1975 -0.5519 0.8102 -0.0021 -5.0E-4 0.0026 -1.143 -0.256 1.399 -0.408 -0.091 0.499 -0.381 -0.085 0.467 19 H 1 -0.3676 0.9176 -0.1513 0.4541 0.3191 0.8318 0.8116 0.2371 -0.534 -0.0051 0.0012 0.0039 -0.681 0.161 0.52 -0.243 0.057 0.186 -0.227 0.054 0.174 20 C 13 -0.0513 0.7748 0.6302 0.9977 0.0683 -0.0028 0.0453 -0.6286 0.7764 -0.0024 -0.0011 0.0036 -1.288 -0.611 1.899 -0.46 -0.218 0.678 -0.43 -0.204 0.633 21 H 1 -0.0926 0.3023 0.9487 0.9766 0.2131 0.0274 -0.1939 0.9291 -0.3149 -0.0047 -0.0032 0.0079 -0.625 -0.432 1.056 -0.223 -0.154 0.377 -0.208 -0.144 0.352 22 C 13 -0.1983 0.1154 0.9733 0.9656 0.1936 0.1738 -0.1684 0.9743 -0.1499 -0.0149 -0.0131 0.0281 1.081 0.95 -2.031 0.386 0.339 -0.725 0.361 0.317 -0.677 23 O 17 0.3044 0.879 0.367 -0.6874 -0.064 0.7235 0.6594 -0.4725 0.5847 -0.0067 -0.0032 0.0098 0.482 0.23 -0.712 0.172 0.082 -0.254 0.161 0.077 -0.238 24 O 17 0.028 -0.5133 0.8578 0.9685 0.2263 0.1038 -0.2474 0.8278 0.5035 -0.0021 -9.0E-4 0.003 -0.283 -0.118 0.4 -0.101 -0.042 0.143 -0.094 -0.039 0.133 25 C 13 0.0425 -0.5295 0.8472 0.9905 0.1336 0.0338 -0.1311 0.8377 0.5301 -0.0012 -9.0E-4 0.0022 -0.667 -0.49 1.157 -0.238 -0.175 0.413 -0.222 -0.164 0.386 26 H 1 0.1604 -0.6135 0.7732 0.9551 0.2942 0.0353 -0.2491 0.7328 0.6332 -0.0029 -0.0014 0.0043 -1.544 -0.737 2.282 -0.551 -0.263 0.814 -0.515 -0.246 0.761 27 H 1 0.2454 -0.2702 0.931 0.9097 0.396 -0.1248 -0.335 0.8776 0.343 -0.0013 -8.0E-4 0.0021 -0.679 -0.452 1.131 -0.242 -0.161 0.404 -0.227 -0.151 0.377 28 H 1 0.7958 -0.1215 -0.5932 0.5644 0.5037 0.654 -0.2193 0.8553 -0.4694 -0.0187 0.0031 0.0156 -0.722 0.12 0.602 -0.258 0.043 0.215 -0.241 0.04 0.201 29 N 14 PT7835.100S 2024-06-26T10:57:54.000 -19.29026 -19.22491 -14.52712 -14.37635 -14.37622 -10.40648 -10.36728 -10.36703 -10.34508 -10.33531 -10.33530 -10.32528 -10.30232 -10.30201 -10.30097 -10.30095 -6.83840 -1.20624 -1.11663 -1.11291 -1.02185 -0.95266 -0.91958 -0.90676 -0.89568 -0.81319 -0.78061 -0.77554 -0.73684 -0.71803 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0.84803 0.85010 0.86824 0.87201 0.87952 0.88730 0.89616 0.90184 0.90583 0.91376 0.93332 0.94336 0.95191 0.96465 0.97220 0.97743 0.98250 0.99616 1.00602 1.01516 1.02616 1.03264 1.03882 1.04720 1.05603 1.06373 1.07135 1.07991 1.08647 1.09738 1.10373 1.10722 1.11553 1.12249 1.13151 1.13698 1.15375 1.15670 1.16526 1.17130 1.17305 1.18102 1.19216 1.19925 1.20717 1.21283 1.21980 1.22396 1.23767 1.24743 1.25843 1.25979 1.26686 1.27378 1.28218 1.29110 1.30433 1.31784 1.32195 1.32628 1.33793 1.34286 1.34682 1.35496 1.36458 1.37941 1.38723 1.39897 1.40862 1.42148 1.42532 1.42866 1.43413 1.43872 1.44068 1.44961 1.46012 1.46772 1.47221 1.48013 1.48482 1.49899 1.51986 1.52445 1.53309 1.54014 1.54243 1.55361 1.55968 1.56522 1.57429 1.58151 1.58942 1.59392 1.60238 1.61542 1.62622 1.63685 1.65742 1.66348 1.66465 1.67242 1.68686 1.68896 1.69339 1.70057 1.70342 1.71769 1.72069 1.73605 1.74273 1.75215 1.76163 1.76593 1.77055 1.78077 1.78116 1.80639 1.80661 1.81965 1.82985 1.84701 1.84974 1.86988 1.87954 1.88719 1.90211 1.91134 1.92120 1.93062 1.93294 1.95105 1.96111 1.97868 1.98782 2.00026 2.02943 2.03585 2.04921 2.05500 2.06228 2.08221 2.08728 2.10585 2.11702 2.12972 2.14552 2.15860 2.17595 2.19197 2.20132 2.20541 2.22962 2.24466 2.26280 2.27512 2.29280 2.30270 2.32759 2.33664 2.34048 2.34191 2.35611 2.36042 2.37744 2.41382 2.41808 2.43264 2.43691 2.43860 2.44985 2.47272 2.48471 2.49301 2.50603 2.51950 2.52418 2.53815 2.55020 2.57731 2.60302 2.61925 2.64717 2.65426 2.67298 2.67693 2.68288 2.68845 2.69491 2.70677 2.72715 2.73204 2.74215 2.75099 2.75537 2.77762 2.78299 2.80057 2.80511 2.81614 2.81816 2.83379 2.83969 2.84248 2.85399 2.86736 2.87140 2.87822 2.87885 2.89209 2.89970 2.90946 2.91956 2.93004 2.93897 2.94654 2.97286 2.97712 2.99041 2.99714 3.00180 3.01379 3.02367 3.03352 3.03932 3.04606 3.05245 3.06405 3.07105 3.07935 3.08424 3.08921 3.09638 3.09986 3.10693 3.11662 3.12166 3.13556 3.14770 3.15711 3.16932 3.18024 3.18504 3.18624 3.19515 3.20457 3.20816 3.21501 3.22207 3.22889 3.23285 3.24707 3.25166 3.25654 3.26036 3.27063 3.28284 3.28847 3.29398 3.29984 3.30340 3.31135 3.31224 3.33139 3.34125 3.34864 3.35242 3.36396 3.37204 3.37436 3.38595 3.39467 3.39821 3.40195 3.40990 3.42526 3.43187 3.44442 3.44840 3.45543 3.47369 3.47747 3.48966 3.49441 3.50169 3.51385 3.52099 3.52773 3.53210 3.54093 3.54338 3.55682 3.57087 3.57605 3.58175 3.58515 3.60822 3.61794 3.62578 3.63562 3.64212 3.65162 3.65887 3.67084 3.69325 3.69846 3.70484 3.71686 3.72607 3.73997 3.74945 3.76144 3.76653 3.76846 3.78697 3.79464 3.80279 3.80789 3.81212 3.82373 3.83337 3.85518 3.85943 3.87232 3.88254 3.88666 3.89347 3.90044 3.91202 3.92187 3.92971 3.94102 3.94524 3.96452 3.97396 3.98549 4.00309 4.01015 4.01399 4.01714 4.02492 4.03112 4.04362 4.04859 4.05324 4.06841 4.07321 4.08511 4.08985 4.10329 4.11831 4.13651 4.14943 4.16440 4.17004 4.18477 4.19175 4.20491 4.21426 4.22753 4.23593 4.24006 4.25317 4.26415 4.28045 4.28995 4.30564 4.30975 4.32353 4.32647 4.33750 4.34965 4.35819 4.36270 4.39110 4.41100 4.42325 4.42413 4.42997 4.44938 4.45536 4.46648 4.49243 4.49737 4.52062 4.53948 4.54783 4.55260 4.56906 4.58442 4.59813 4.62628 4.63675 4.65412 4.65943 4.67763 4.68478 4.69371 4.71759 4.72141 4.72450 4.74060 4.75291 4.75647 4.77273 4.77622 4.77843 4.79437 4.81917 4.82565 4.83173 4.84347 4.87284 4.88874 4.90714 4.93111 4.95969 4.96533 4.99341 4.99707 5.00541 5.02314 5.02580 5.04520 5.06903 5.07812 5.09065 5.10157 5.11648 5.12260 5.12774 5.14261 5.14666 5.15183 5.17108 5.17879 5.18830 5.19895 5.21179 5.22394 5.23517 5.23878 5.25913 5.27531 5.28690 5.30088 5.30275 5.32119 5.32983 5.34034 5.34275 5.34918 5.35945 5.38393 5.39551 5.40442 5.41288 5.43098 5.44468 5.47450 5.48804 5.49517 5.49941 5.50442 5.52738 5.53294 5.58310 5.58471 5.60064 5.63055 5.63746 5.64969 5.65787 5.68841 5.70260 5.70762 5.72234 5.76782 5.77030 5.77247 5.79060 5.81830 5.83926 5.89024 5.93064 6.00628 6.04851 6.08935 6.10394 6.11240 6.16552 6.23256 6.24952 6.29852 6.31712 6.32494 6.36476 6.49789 6.51762 6.52446 6.59397 6.68863 6.85969 6.86920 6.88312 6.96007 7.07395 7.10229 7.19489 7.29981 7.54334 7.61358 16.34975 23.07013 23.12846 23.19719 23.23343 23.37388 23.43985 23.46053 23.50681 23.69410 23.80139 23.86043 32.47005 32.55259 33.09124 44.14647 44.43903 2-A. -6.6615 -2.1233 -0.5904 7.0166 -87.2469 -103.0143 -93.8074 3.9054 -2.4050 3.7395 7.4426 -8.3248 0.8821 3.9054 -2.4050 3.7395 -59.6752 -26.1087 2.7051 8.9937 5.0668 -4.6387 -12.6559 -22.6574 -10.6792 0.1927 -2205.9849 -1356.2831 -896.2085 101.1036 -43.0641 -15.2539 20.1613 5.7640 31.9984 -592.0273 -504.7707 -386.7143 43.5080 -10.6815 -8.7736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-766.5721384 S2=0.773683 S2-1=0. S2A=0.750429 RMSD=9.214e-09 Dipole=-2.1089708,-1.6213504,0.7376654 Quadrupole=2.0600722,0.3918914,-2.4519636,3.5376156,-5.6206367,2.173557 PG=C01 [X(C11H13B1N3O2)] 0 -2.1625567558 0.6220451273 0.4328294564 0 -3.1502735218 -0.1937539383 0.9479126376 0 -3.2940060874 -1.494682818 0.4594256335 0 -2.4273232824 -1.9341379458 -0.5456566391 0 -1.4599783784 -1.0791578787 -1.0328865179 0 -1.3358573618 0.1848208999 -0.5520324464 0 -4.0663598777 -2.1558114204 0.8557672843 0 -1.9704567393 1.6441795398 0.7633276068 0 -3.8001597465 0.1914298353 1.7341315578 0 -2.4996100136 -2.9423503067 -0.9543303516 0 -0.7454003309 -1.3408746867 -1.8142657842 0 1.0398340153 2.7432887399 -1.1785025801 0 1.44803598 1.702883235 -2.1470731522 0 1.5560283009 3.7027208343 -1.0382685705 0 2.3112963041 1.7804809955 -2.8214365934 0 -0.25089904 1.0705062254 -1.0533170873 0 0.0774851163 -0.3054029614 2.5342981332 0 -0.1927702876 -1.3182088128 2.2247830159 0 -0.492050212 0.1495356438 3.3481768461 0 1.0728366181 0.3539266332 1.9394722088 0 1.3553223249 1.3665432524 2.2335450736 0 1.9150024348 -0.2072311424 0.8495896947 0 1.4513226279 -1.3737392061 0.3790371511 0 2.9157791736 0.3251479958 0.4429175371 0 2.1728564876 -1.9456924847 -0.7030869227 0 1.7494283091 -2.9456889165 -0.8559233147 0 2.0361366689 -1.3261739358 -1.6022895169 0 3.2429199673 -2.0196933645 -0.4637786329 0 0.6638665916 0.6586585165 -2.0951941492 0 -0.0118752851 2.3817933451 -0.4933215775