Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 56 57 294 (5D, 7F) def2SVP 84 84 C1[X(C10H14B2N3O)] C1[X(C10H14B2N3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 199.74849999999995 0 2 AuxInfo=1/0/N:19,3,2,4,13,1,5,16,25,27,29,12,23,24,6,18/E:(3,4)(6,7)(9,10)(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.4,13.2,14.2/rA:30nC3C3C3C3C3NHHHHHB4CHHC3HOCHHHN2N2C3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s16;s18;s19;s19;s19;s12;s12;s23;s25;s24;s27;s25s27;s29;/rC:-3.2355,-.9686,-.6608;-4.6185,-1.0604,-.6876;-5.3747,-.0152,-.1604;-4.7205,1.0938,.3723;-3.3343,1.122,.3676;-2.6221,.1028,-.1358;-6.4655,-.062,-.1704;-2.5639,-1.7246,-1.0741;-5.0902,-1.9412,-1.1234;-5.2738,1.9378,.7845;-2.7389,1.9597,.7378;-1.0195,.1374,-.0589;-.6034,-.5872,1.4604;-1.0408,-1.5953,1.473;-1.0695,.0584,2.218;.8264,-.6439,1.6126;1.4193,.1888,2.0079;1.4429,-1.7888,1.3983;2.8651,-1.7874,1.4355;3.2199,-1.4174,2.4107;3.181,-2.8264,1.2966;3.2632,-1.1631,.6235;-.4584,-.7295,-1.1221;-.5563,1.5463,.0202;.7785,-.5287,-1.3487;1.0868,-1.2865,-2.0383;.6852,1.6887,-.2288;.9211,2.7102,-.0149;1.5604,.5848,-.7284;2.7372,.5917,-.6425; /usr/local/CompChem/Gaussian/g16/g16 Output=10_p_OMe.log chk=10_p_OMe.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 11 12 1 1 12 1 16 12 1 1 1 14 14 12 1 12 1 11 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 0 0 1 1 1 2 2 0 1 0 1 3 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 19 19 23 24 25 25 27 27 29 2 6 8 3 9 4 7 5 10 6 11 12 13 23 24 14 15 16 17 18 19 20 21 22 25 27 26 29 28 29 30 1.3863 1.3416 1.0924 1.3936 1.0901 1.3935 1.0918 1.3865 1.0901 1.3415 1.0923 1.6048 1.7339 1.4821 1.4852 1.0989 1.0991 1.439 1.096 1.3179 1.4227 1.1017 1.0949 1.0989 1.2734 1.2742 1.07 1.4954 1.07 1.4946 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 23 12 12 12 14 14 15 13 13 17 16 18 18 18 20 20 21 12 12 23 23 26 24 24 28 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 19 19 19 19 19 23 24 25 25 25 27 27 27 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 23 24 23 24 24 14 15 16 15 16 16 17 18 18 19 20 21 22 21 22 22 25 27 26 29 29 28 29 29 27 30 30 121.1003 124.07 114.8128 118.9743 119.5309 121.4938 119.1251 120.4374 120.4364 118.9668 121.4937 119.5383 121.1052 124.0148 114.8628 120.7249 119.5082 119.7241 105.8203 109.3336 109.5407 107.0535 105.9574 118.3575 107.3358 104.8769 110.3411 111.236 110.9803 111.8073 123.0762 118.8073 117.749 117.5524 110.211 106.5065 110.0827 109.7625 110.2777 109.9307 113.7771 113.5457 106.4342 123.4672 130.0976 106.4046 123.596 129.9985 112.483 123.7806 123.7364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 23 23 23 24 24 24 6 13 24 6 13 23 12 12 14 14 15 15 13 17 16 16 16 12 12 12 12 23 23 26 26 24 24 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 18 18 18 23 23 24 24 25 25 25 25 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 23 23 23 24 24 24 16 16 16 16 16 16 18 18 19 19 19 25 25 27 27 29 29 29 29 29 29 29 29 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 23 24 13 23 24 14 15 16 14 15 16 14 15 16 25 25 25 27 27 27 17 18 17 18 17 18 19 19 20 21 22 26 29 28 29 27 30 27 30 25 30 25 30 0.1461 179.7952 -178.2808 1.3684 -0.6094 177.0016 177.955 -4.434 0.2989 179.9173 -179.3431 0.2753 -0.2914 179.3148 -179.9097 -0.3035 -0.1616 178.249 -179.7756 -1.3651 0.6173 -176.9886 -177.9307 4.4634 -88.9424 26.0465 157.2431 88.6928 -156.3183 -25.1217 57.1746 -61.2192 178.2225 -59.367 -177.7608 61.6809 173.4445 55.0507 -65.5077 164.3158 -81.4902 38.0046 -164.469 81.805 -38.2574 85.5159 -101.6074 -155.6342 17.2424 -30.796 142.0807 174.3583 -12.3845 57.6777 176.683 -64.1802 173.2127 -7.1221 -172.6653 7.6616 -20.3509 159.6491 159.2294 -20.7706 20.0155 -159.9845 -159.5751 20.4249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 310 A 294 A 498 310 1041.6204602824 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 16 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00399 0.00735 0.01008 0.01506 0.01582 0.01887 0.02105 0.02175 0.02196 0.02200 0.02221 0.02228 0.02294 0.02348 0.02383 0.02423 0.02465 0.02587 0.02852 0.03895 0.05275 0.05533 0.06825 0.08065 0.08341 0.09604 0.10162 0.10549 0.13020 0.13565 0.15093 0.15290 0.15831 0.15916 0.15999 0.16000 0.16003 0.16005 0.16033 0.16062 0.16171 0.16543 0.18376 0.19906 0.20209 0.22007 0.22083 0.22641 0.22787 0.23327 0.23761 0.24621 0.26326 0.28347 0.29385 0.31047 0.32721 0.33507 0.33699 0.33792 0.33822 0.33920 0.34253 0.34372 0.34567 0.34580 0.34602 0.34796 0.34798 0.37234 0.37332 0.38227 0.41848 0.43515 0.43986 0.47139 0.47926 0.54212 0.56152 0.58470 0.65713 0.70214 0.85760 -4.19342823e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.62203 2.53104 2.06541 2.63327 2.06039 2.63310 2.06370 2.62235 2.06041 2.53059 2.06512 3.06980 3.16926 2.84136 2.84753 2.07922 2.08261 2.78023 2.07641 2.51774 2.66341 2.08472 2.07188 2.07938 2.42405 2.42437 2.09434 2.99458 2.09436 2.99371 2.29628 2.11431 2.17485 1.99356 2.07553 2.08802 2.11961 2.07888 2.10217 2.10211 2.07533 2.11965 2.08818 2.11451 2.17380 1.99442 2.10766 2.08409 2.09084 1.87111 1.87954 1.87922 1.87909 1.87942 2.06719 1.92061 1.89835 1.90666 1.91411 1.90107 1.92307 2.12060 2.03477 2.02369 2.05856 1.93907 1.86922 1.92546 1.91041 1.90267 1.91680 1.96844 1.97347 2.06519 2.08244 2.13551 2.06453 2.07752 2.14114 1.93687 2.16281 2.14722 0.00480 3.13969 -3.10229 0.03260 -0.01710 3.08738 3.09335 -0.08536 0.00703 3.14115 -3.12773 0.00639 -0.00686 3.12745 -3.14098 -0.00667 -0.00516 3.10211 -3.13960 -0.03233 0.01728 -3.08705 -3.09330 0.08555 -1.54416 0.47355 2.72109 1.56068 -2.70480 -0.45726 1.02462 -1.07254 3.11095 -0.99339 -3.09055 1.09294 3.04242 0.94526 -1.15444 2.95343 -1.31731 0.81801 -2.93680 1.33393 -0.80122 1.66163 -1.97377 -2.52320 0.12459 -0.42285 2.22494 -3.12769 -0.45223 0.81716 2.90267 -1.29500 3.07629 -0.07536 -3.09673 0.04339 -0.58020 2.84083 2.55091 -0.31124 0.59771 -2.82038 -2.54542 0.31968 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00003 -0.00000 0.00035 -0.00008 -0.00009 -0.00006 -0.00000 -0.00002 -0.00005 -0.00000 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00004 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00012 -0.00001 -0.00003 0.00009 0.00009 -0.00003 -0.00009 -0.00007 -0.00005 0.00011 0.00002 0.00007 0.00004 -0.00010 0.00003 0.00003 0.00003 -0.00000 0.00006 -0.00003 -0.00003 -0.00003 -0.00006 -0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00012 0.00007 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00014 -0.00010 -0.00016 -0.00013 -0.00009 -0.00015 -0.00019 -0.00023 -0.00024 -0.00016 -0.00019 -0.00021 -0.00024 -0.00028 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2.42407 2.42439 2.09434 2.99457 2.09436 2.99370 2.29628 2.11430 2.17484 1.99358 2.07552 2.08803 2.11961 2.07889 2.10216 2.10211 2.07532 2.11964 2.08820 2.11450 2.17379 1.99443 2.10768 2.08407 2.09084 1.87104 1.87949 1.87918 1.87921 1.87942 2.06721 1.92061 1.89821 1.90668 1.91419 1.90107 1.92311 2.12068 2.03475 2.02370 2.05857 1.93908 1.86923 1.92546 1.91041 1.90267 1.91679 1.96839 1.97340 2.06519 2.08238 2.13557 2.06454 2.07747 2.14117 1.93688 2.16287 2.14721 0.00479 3.13968 -3.10227 0.03261 -0.01711 3.08739 3.09333 -0.08536 0.00704 3.14115 -3.12772 0.00640 -0.00685 3.12745 -3.14097 -0.00666 -0.00518 3.10212 -3.13962 -0.03232 0.01730 -3.08705 -3.09330 0.08553 -1.54446 0.47333 2.72084 1.56040 -2.70499 -0.45748 1.02436 -1.07281 3.11070 -0.99362 -3.09078 1.09272 3.04208 0.94491 -1.15477 2.95354 -1.31724 0.81820 -2.93696 1.33387 -0.80146 1.66180 -1.97343 -2.52302 0.12494 -0.42254 2.22541 -3.12783 -0.45220 0.81740 2.90291 -1.29477 3.07621 -0.07535 -3.09660 0.04349 -0.58030 2.84052 2.55090 -0.31146 0.59775 -2.82011 -2.54541 0.31990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001592 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.011475e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 19 19 23 24 25 25 27 27 29 2 6 8 3 9 4 7 5 10 6 11 12 13 23 24 14 15 16 17 18 19 20 21 22 25 27 26 29 28 29 30 1.3875 1.3394 1.093 1.3935 1.0903 1.3934 1.0921 1.3877 1.0903 1.3391 1.0928 1.6245 1.6771 1.5036 1.5068 1.1003 1.1021 1.4712 1.0988 1.3323 1.4094 1.1032 1.0964 1.1004 1.2827 1.2829 1.1083 1.5847 1.1083 1.5842 1.2151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 23 12 12 12 14 14 15 13 13 17 16 18 18 18 20 20 21 12 12 23 23 26 24 24 28 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 19 19 19 19 19 23 24 25 25 25 27 27 27 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 23 24 23 24 24 14 15 16 15 16 16 17 18 18 19 20 21 22 21 22 22 25 27 26 29 29 28 29 29 27 30 30 121.1408 124.61 114.2228 118.9194 119.6346 121.4449 119.1111 120.4456 120.4419 118.9078 121.4468 119.6441 121.1525 124.5497 114.2717 120.7601 119.4094 119.7965 107.2069 107.6896 107.6711 107.6639 107.6828 118.441 110.043 108.7673 109.2434 109.6704 108.9232 110.1839 121.5014 116.5836 115.949 117.9469 111.1008 107.0986 110.3209 109.4586 109.0147 109.8246 112.7835 113.0715 118.3268 119.315 122.3556 118.289 119.0329 122.678 110.9743 123.9201 123.0267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 23 23 23 24 24 24 6 13 24 6 13 23 12 12 14 14 15 15 13 17 16 16 16 12 12 12 12 23 23 26 26 24 24 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 18 18 18 23 23 24 24 25 25 25 25 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 23 23 23 24 24 24 16 16 16 16 16 16 18 18 19 19 19 25 25 27 27 29 29 29 29 29 29 29 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 23 24 13 23 24 14 15 16 14 15 16 14 15 16 25 25 25 27 27 27 17 18 17 18 17 18 19 19 20 21 22 26 29 28 29 27 30 27 30 25 30 25 0.2748 179.8907 -177.7479 1.868 -0.9796 176.8937 177.236 -4.8907 0.4031 179.9748 -179.2057 0.3661 -0.3931 179.1896 -179.9648 -0.3821 -0.2955 177.738 -179.8859 -1.8524 0.9902 -176.8749 -177.2331 4.9017 -88.4739 27.1325 155.907 89.4203 -154.9734 -26.1989 58.7067 -61.4517 178.2441 -56.9168 -177.0752 62.6206 174.318 54.1596 -66.1446 169.219 -75.4761 46.8685 -168.2664 76.4285 -45.9066 95.2042 -113.0884 -144.569 7.1384 -24.2276 127.4798 -179.2036 -25.911 46.8199 166.3106 -74.1982 176.2583 -4.3181 -177.4296 2.4863 -33.243 162.7678 146.1564 -17.8328 34.2463 -161.596 -145.8417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0226742487 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 0 199.74849999999995 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1.796677 0.000000 6.627244 7.990671 8.749076 8.300393 6.986734 6.067614 9.822989 6.095282 8.569548 9.084210 6.766853 4.527574 3.997879 4.408263 4.775621 2.680704 2.672848 2.074923 1.098893 1.805639 1.796264 0.000000 2.825222 4.195745 5.060119 4.870580 3.730639 2.519268 6.118522 2.329289 4.787666 5.825584 3.986366 1.482084 2.590399 2.797009 3.485702 3.022657 3.763692 3.330057 4.325091 5.146224 4.846917 4.133515 0.000000 3.737200 4.878238 5.068372 4.203490 2.831602 2.524973 6.127136 3.990840 5.833290 4.795085 2.334450 1.485194 2.574508 3.494991 2.703195 3.040457 3.113886 4.125320 4.982185 5.362561 5.892100 4.721579 2.548210 0.000000 4.096137 5.463213 6.287867 5.986042 4.752390 3.665175 7.354005 3.560469 6.040469 6.874911 4.787196 2.310841 3.131135 3.522710 4.059672 2.963968 3.491714 3.094401 3.700075 4.569847 4.248495 3.235187 1.273410 2.821513 0.000000 4.547551 5.867315 6.847877 6.723174 5.579888 4.393765 7.875635 3.801173 6.278586 7.669531 5.734127 3.222110 3.947978 4.117187 4.957252 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1.795815 0.000000 6.744209 8.100306 8.902341 8.504982 7.210728 6.252838 9.968164 6.157566 8.638782 9.312760 7.026494 4.724656 4.107298 4.375159 4.880183 2.761408 2.914257 2.067465 1.100361 1.794108 1.797546 0.000000 2.817942 4.186881 5.056000 4.873083 3.736857 2.526663 6.112997 2.302501 4.774726 5.830187 3.986777 1.503582 2.569771 2.794022 3.509580 3.001124 3.840532 3.453866 4.485338 5.180122 5.156472 4.312575 0.000000 3.739846 4.877464 5.061658 4.192728 2.822313 2.528947 6.119150 3.987436 5.834456 4.780973 2.307100 1.506848 2.572638 3.520287 2.755456 3.039783 3.200075 4.230317 5.139786 5.324446 6.106491 5.067967 2.586391 0.000000 4.099604 5.469260 6.306703 6.016805 4.785344 3.689141 7.372233 3.534339 6.037486 6.911874 4.817560 2.323789 3.049689 3.428026 4.026974 2.834044 3.513273 3.130557 3.806792 4.516894 4.543454 3.372877 1.282750 2.898099 0.000000 4.752466 6.075034 7.046927 6.904010 5.745491 4.577175 8.077393 4.000518 6.490212 7.841810 5.859733 3.359884 4.003343 4.195784 5.037072 3.661553 4.355512 3.608226 4.049371 4.899727 4.610721 3.436684 2.054959 3.974420 1.108276 0.000000 4.786899 6.018963 6.310578 5.474493 4.104535 3.691867 7.376321 4.816413 6.913305 6.043627 3.541475 2.330583 3.067017 4.060783 3.399234 2.893578 2.811574 3.994203 4.582091 4.700919 5.622996 4.317088 2.898066 1.282922 2.611140 3.591549 0.000000 5.744658 6.903499 7.047909 6.077351 4.754483 4.577242 8.078572 5.856730 7.840692 6.493555 4.004717 3.366169 4.027132 5.072179 4.171238 3.744425 3.377917 4.857663 5.253101 5.194517 6.334144 4.929642 3.971729 2.054721 3.592428 4.470886 1.108289 0.000000 5.033416 6.394220 6.986201 6.395968 5.035317 4.239655 8.076598 4.717285 7.128014 7.130772 4.721899 2.642941 3.036367 3.795391 3.758056 2.349575 2.521651 3.000062 3.378569 3.737666 4.363420 2.910212 2.479332 2.475538 1.584661 2.370487 1.584202 2.373589 0.000000 6.204316 7.575789 8.185288 7.574962 6.203107 5.432832 9.276814 5.820593 8.280810 8.279385 5.819373 3.819436 3.917595 4.630227 4.587677 2.842152 2.725466 3.189642 3.027959 3.258695 4.012949 2.312528 3.574753 3.563232 2.477256 2.872614 2.466707 2.863038 1.215137 0.000000 C10H14B2N3O(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 0 199.74849999999995 AuxInfo=1/0/N:19,3,2,4,13,1,5,16,25,27,29,12,23,24,6,18/E:(3,4)(6,7)(9,10)(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.4,13.2,14.2/rA:30nC3C3C3C3C3NHHHHHB4CHHC3HOCHHHN2N2C3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s16;s18;s19;s19;s19;s12;s12;s23;s25;s24;s27;s25s27;s29;/rC:2.1434,-.972,.7636;3.4842,-1.3142,.6612;4.3049,-.5763,-.1895;3.7583,.4872,-.9048;2.409,.774,-.7539;1.6324,.0452,.0579;5.3639,-.8238,-.2889;1.4263,-1.4631,1.4262;3.8747,-2.1457,1.2484;4.3683,1.098,-1.5709;1.8939,1.6056,-1.2411;.0418,.3617,.152;-.7184,-.5633,-1.0224;-.511,-1.6307,-.8545;-.3378,-.2626,-2.012;-2.1711,-.3422,-.9487;-2.6728,.3957,-1.5899;-2.9132,-1.379,-.5622;-4.3102,-1.204,-.4981;-4.6909,-.7105,-1.4083;-4.7563,-2.2016,-.4097;-4.5793,-.5959,.3786;-.4407,-.1173,1.4931;-.1581,1.8114,-.2068;-1.6306,.2786,1.7632;-2.1016,-.0741,2.7024;-1.3378,2.2379,.0622;-1.5929,3.2823,-.2071;-2.3689,1.2583,.7601;-3.5689,1.4493,.7586; 1.2035768 0.3232912 0.3044149 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= 309 309 309 309 309 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= 309 309 309 309 309 MxSgAt= 30 MxSgA2= 30. 1 0.7618 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 B C H H C H O C H H H N N C H C H B H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 17 13 1 1 1 14 14 13 1 13 1 11 1 0.00177 -0.00160 0.00200 -0.00161 0.00184 -0.00983 -0.00016 -0.00013 0.00007 0.00007 -0.00012 0.02956 -0.03414 0.00130 0.00556 0.09036 -0.00668 0.06613 -0.00265 0.00172 -0.00024 0.00162 0.01434 0.02477 -0.01533 0.00028 -0.01712 0.00053 0.02437 -0.00107 1.98934 -1.80081 2.24792 -1.81365 2.07216 -3.17750 -0.73433 -0.56953 0.29079 0.29101 -0.53856 42.40509 -38.37494 5.79130 24.86065 101.57757 -29.86696 -40.08857 -2.97789 7.67994 -1.06738 7.25727 4.63245 8.00254 -17.23642 1.23722 -19.24479 2.38545 34.95064 -4.78796 0.70985 -0.64258 0.80211 -0.64716 0.73940 -1.13381 -0.26203 -0.20322 0.10376 0.10384 -0.19217 15.13119 -13.69313 2.06648 8.87090 36.24540 -10.65727 -14.30460 -1.06259 2.74039 -0.38087 2.58957 1.65297 2.85551 -6.15038 0.44147 -6.86702 0.85119 12.47126 -1.70846 0.66357 -0.60069 0.74983 -0.60497 0.69120 -1.05990 -0.24495 -0.18997 0.09700 0.09707 -0.17964 14.14482 -12.80050 1.93177 8.29262 33.88263 -9.96255 -13.37211 -0.99332 2.56175 -0.35604 2.42076 1.54522 2.66936 -5.74945 0.41269 -6.41937 0.79570 11.65828 -1.59709 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 -0.002411 0.003556 -0.003764 0.003734 -0.002067 0.005243 0.001396 0.001601 0.000939 0.001056 0.002676 -0.001614 0.027066 0.007284 0.007862 -0.292848 -0.025723 -0.313989 0.013026 0.008422 0.005342 0.009187 0.006313 -0.023324 0.005951 -0.002522 0.009837 -0.000553 -0.059133 0.009836 0.000148 -0.001367 0.000944 -0.001380 0.000618 -0.001444 -0.000693 -0.000261 -0.000422 -0.000513 -0.001774 -0.000232 -0.006484 -0.003368 -0.004576 -0.046387 0.017709 -0.053826 -0.005124 -0.004259 -0.002102 -0.004260 -0.013782 -0.055121 -0.005878 -0.002153 0.002486 0.003640 0.030671 -0.004648 0.002264 -0.002189 0.002821 -0.002354 0.001449 -0.003799 -0.000703 -0.001341 -0.000517 -0.000542 -0.000902 0.001846 -0.020582 -0.003916 -0.003286 0.339235 0.008014 0.367815 -0.007902 -0.004163 -0.003240 -0.004927 0.007469 0.078445 -0.000073 0.004675 -0.012322 -0.003087 0.028463 -0.005187 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 0.000499 -0.001508 0.001995 -0.001227 0.001675 -0.002675 -0.000398 -0.001899 -0.000436 -0.000081 0.000827 0.011278 -0.018256 -0.005935 -0.000989 0.017179 -0.027483 0.051711 0.003170 0.001525 0.004990 0.000642 0.082873 0.087993 0.001098 -0.000913 -0.007801 0.000765 0.007719 -0.002452 0.002656 -0.001011 0.002606 -0.001328 0.001243 -0.003005 0.000008 0.001183 0.000140 -0.000214 -0.001728 0.012788 -0.022632 -0.000404 -0.004662 0.034527 0.017845 0.086980 -0.000203 0.003288 -0.003047 -0.004614 0.100166 0.135624 0.000211 0.000310 -0.011013 -0.001655 0.008014 0.001334 0.007819 -0.003757 0.008367 -0.003777 0.008404 -0.010172 0.000410 -0.000768 -0.000094 -0.000040 -0.000329 0.008083 -0.028747 0.001129 0.001817 0.392515 -0.004943 0.457846 -0.000405 0.000594 -0.000737 0.000804 0.084665 0.121714 -0.003865 -0.001849 -0.014509 -0.000972 0.094369 0.009750 0.2991 0.6895 -0.6596 0.9345 -0.3514 0.0565 0.1928 0.6333 0.7495 -0.0071 -0.0024 0.0096 -0.955 -0.327 1.282 -0.341 -0.117 0.457 -0.318 -0.109 0.428 1 C 13 0.1837 0.6639 0.7249 0.2114 0.6935 -0.6887 0.96 -0.2798 0.013 -0.0059 0.0019 0.004 -0.79 0.256 0.534 -0.282 0.091 0.191 -0.263 0.085 0.178 2 C 13 0.1144 0.7256 -0.6785 0.9697 -0.2301 -0.0826 0.2161 0.6485 0.7299 -0.0066 -0.0045 0.011 -0.881 -0.598 1.48 -0.314 -0.214 0.528 -0.294 -0.2 0.494 3 C 13 0.1824 0.65 0.7377 0.0199 0.7477 -0.6637 0.983 -0.1357 -0.1234 -0.006 0.0019 0.0041 -0.807 0.26 0.546 -0.288 0.093 0.195 -0.269 0.087 0.182 4 C 13 -0.0699 0.7284 -0.6816 0.9828 -0.0666 -0.172 0.1707 0.6819 0.7113 -0.0074 -0.0024 0.0098 -0.994 -0.322 1.316 -0.355 -0.115 0.469 -0.331 -0.107 0.439 5 C 13 0.2076 0.6507 0.7304 0.9782 -0.1387 -0.1544 8.0E-4 0.7465 -0.6653 -0.0137 0.0061 0.0076 -0.529 0.235 0.294 -0.189 0.084 0.105 -0.176 0.078 0.098 6 N 14 0.1156 0.7241 -0.6799 0.1497 0.6639 0.7326 0.9819 -0.1865 -0.0317 -0.0011 -3.0E-4 0.0015 -0.609 -0.176 0.785 -0.217 -0.063 0.28 -0.203 -0.059 0.262 7 H 1 -0.2103 0.2191 0.9528 0.5476 0.8337 -0.0708 0.8099 -0.5069 0.2953 -0.0018 -0.0014 0.0032 -0.949 -0.77 1.718 -0.339 -0.275 0.613 -0.316 -0.257 0.573 8 H 1 0.1546 0.7494 0.6439 -0.2569 -0.5988 0.7586 0.954 -0.2827 0.0999 -6.0E-4 -5.0E-4 0.0011 -0.316 -0.262 0.578 -0.113 -0.093 0.206 -0.106 -0.087 0.193 9 H 1 0.1349 0.5121 0.8483 -0.0263 0.8576 -0.5136 0.9905 -0.047 -0.1292 -6.0E-4 -5.0E-4 0.0011 -0.32 -0.26 0.58 -0.114 -0.093 0.207 -0.107 -0.087 0.194 10 H 1 -0.1591 0.9861 0.0485 0.3722 0.0144 0.9281 0.9144 0.1657 -0.3693 -0.0019 -0.0016 0.0035 -1.026 -0.854 1.88 -0.366 -0.305 0.671 -0.342 -0.285 0.627 11 H 1 0.805 -0.3938 -0.4438 0.0018 0.7496 -0.6619 0.5933 0.532 0.6041 -0.0142 -0.0073 0.0215 -2.428 -1.257 3.685 -0.866 -0.449 1.315 -0.81 -0.419 1.229 12 B 11 0.3391 0.5821 0.739 0.0157 0.7819 -0.6231 0.9406 -0.2228 -0.256 -0.0536 0.0161 0.0376 -7.194 2.155 5.039 -2.567 0.769 1.798 -2.4 0.719 1.681 13 C 13 0.3668 0.8649 -0.3426 0.1921 0.29 0.9376 0.9103 -0.4097 -0.0597 -0.0063 -0.0036 0.01 -3.379 -1.947 5.326 -1.206 -0.695 1.9 -1.127 -0.65 1.777 14 H 1 0.1894 -0.6728 0.7152 0.3124 0.7318 0.6057 0.9309 -0.1087 -0.3488 -0.0062 -0.0035 0.0097 -3.324 -1.864 5.188 -1.186 -0.665 1.851 -1.109 -0.622 1.731 15 H 1 0.8489 0.428 -0.3102 -0.5268 0.7334 -0.4296 0.0437 0.5281 0.8481 -0.2968 -0.2886 0.5854 -39.828 -38.729 78.557 -14.212 -13.82 28.031 -13.285 -12.919 26.204 16 C 13 0.8845 0.3783 -0.2729 0.0529 0.4998 0.8645 -0.4635 0.7792 -0.4221 -0.043 0.0062 0.0367 -22.933 3.334 19.599 -8.183 1.19 6.994 -7.65 1.112 6.538 17 H 1 0.1423 0.8258 -0.5458 0.9846 -0.1749 -0.008 0.1021 0.5362 0.8379 -0.3475 -0.3239 0.6714 25.148 23.436 -48.584 8.973 8.363 -17.336 8.388 7.817 -16.206 18 O 17 -0.0141 0.1565 0.9876 -0.1673 0.9734 -0.1566 0.9858 0.1675 -0.0125 -0.008 -0.0056 0.0136 -1.069 -0.752 1.821 -0.381 -0.268 0.65 -0.356 -0.251 0.607 19 C 13 -0.1877 -0.3336 0.9238 -0.1884 0.9353 0.2995 0.964 0.1178 0.2385 -0.005 -0.0044 0.0094 -2.692 -2.335 5.027 -0.961 -0.833 1.794 -0.898 -0.779 1.677 20 H 1 -0.4875 0.6883 -0.5372 -0.0548 0.5899 0.8056 0.8714 0.4222 -0.2498 -0.0051 -0.0036 0.0086 -2.7 -1.906 4.606 -0.963 -0.68 1.644 -0.901 -0.636 1.536 21 H 1 0.2733 -0.3679 0.8888 0.0813 0.9295 0.3597 0.9585 0.0261 -0.284 -0.0067 -0.0039 0.0106 -3.564 -2.077 5.64 -1.272 -0.741 2.013 -1.189 -0.693 1.881 22 H 1 -0.6646 -0.0962 0.741 -0.4453 0.8473 -0.2894 0.6 0.5223 0.606 -0.0934 -0.0863 0.1796 -3.601 -3.327 6.928 -1.285 -1.187 2.472 -1.201 -1.11 2.311 23 N 14 -0.4146 0.8772 -0.2421 0.7516 0.1801 -0.6346 0.513 0.4451 0.734 -0.1303 -0.1167 0.247 -5.025 -4.502 9.528 -1.793 -1.607 3.4 -1.676 -1.502 3.178 24 N 14 -0.0776 0.8929 0.4435 0.0711 -0.4387 0.8958 0.9944 0.101 -0.0295 -0.0079 0.0018 0.0061 -1.059 0.246 0.813 -0.378 0.088 0.29 -0.353 0.082 0.271 25 C 13 0.6916 0.7094 0.1359 0.719 -0.6582 -0.223 0.0687 -0.252 0.9653 -0.0034 -0.0018 0.0052 -1.813 -0.951 2.763 -0.647 -0.339 0.986 -0.605 -0.317 0.922 26 H 1 0.3499 0.4964 0.7945 0.2064 0.7864 -0.5822 0.9138 -0.3677 -0.1727 -0.0262 0.0112 0.0151 -3.521 1.5 2.021 -1.256 0.535 0.721 -1.174 0.5 0.674 27 C 13 0.4241 0.0729 0.9027 0.8767 -0.2829 -0.3891 0.227 0.9564 -0.1839 -0.0039 -1.0E-4 0.004 -2.104 -0.035 2.139 -0.751 -0.012 0.763 -0.702 -0.012 0.713 28 H 1 -0.0543 -0.6996 0.7124 0.9967 -0.0811 -0.0037 0.0604 0.7099 0.7017 -0.0648 -0.0598 0.1246 -11.099 -10.237 21.336 -3.96 -3.653 7.613 -3.702 -3.415 7.117 29 B 11 1.61888599e+00 -1.16518895e+00 -9.96064544e-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 5 6 1 1 6 1 8 6 1 1 1 7 7 6 1 6 1 5 1 -0.000195984 0.000943665 0.000541580 -0.000656558 0.000481266 0.000105675 -0.000272460 0.000037520 -0.000092076 -0.000629951 -0.000431473 -0.000344448 -0.000146405 -0.001057978 -0.000463251 -0.002982024 -0.000625549 0.001321372 -0.000147087 -0.000026730 0.000041207 0.001515570 0.000792012 0.000165535 -0.000173416 -0.000063704 0.000028474 -0.000182277 -0.000000591 0.000066495 0.001635249 -0.000489589 -0.000499985 0.004166158 0.001439905 -0.002900485 -0.003903910 0.000770053 -0.001414738 0.000298979 -0.000315184 0.000425482 0.000090993 -0.000338048 0.001019699 0.000277397 0.007152112 -0.003270702 -0.000365731 -0.000891767 0.001449195 0.009223488 -0.008150251 0.001361409 -0.008979969 -0.001276236 0.001032980 0.001152605 0.000350425 -0.000286780 0.000657424 -0.000418905 0.000323710 0.000250659 0.001083630 -0.000413086 -0.037228282 0.001889899 0.018198121 -0.036136700 -0.018139276 0.008136958 -0.013316053 -0.030644657 -0.022643279 0.030708148 -0.009637119 -0.018789954 -0.016543024 0.036455295 0.010045366 0.029412017 0.023036764 -0.002634054 0.025777452 -0.004385120 0.012004007 0.016693692 0.002459632 -0.002514426 0.037228282 0.011074876 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7613 0.7583 0.7582 0.7592 0.7583 0.7576 0.7567 0.7564 0.7563 0.7564 0.7564 0.7564 0.7564 0.7564 open 1 1 1 -677.922609573648 -677.922610621295 -0.000001047647 -677.922610689908 -0.000000068613 -677.922610695960 -0.000000006051 -677.922610698122 -0.000000002163 -677.922610698466 -0.000000000344 -677.922610698590 -0.000000000124 -677.922610698621 -0.000000000031 -677.922610698647 -0.000000000026 -677.922610698642 0.000000000005 -677.922610699 10 0.7564 6.707792083889e+02 -3.649026400713e+03 1.263030365979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572664002 LenY= 1572567461 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. 0.7564 (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 B C H H C H O C H H H N N C H C H B H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 17 13 1 1 1 14 14 13 1 13 1 11 1 0.00061 -0.00070 0.00082 -0.00070 0.00066 -0.00524 -0.00007 -0.00005 0.00003 0.00003 -0.00004 0.01667 -0.02353 0.00111 0.00730 0.09815 0.00097 0.07599 -0.00524 0.00163 -0.00009 0.00283 0.01549 0.01648 -0.01328 0.00153 -0.01507 0.00082 0.02166 0.00081 0.68412 -0.78340 0.91686 -0.78436 0.74596 -1.69289 -0.30616 -0.23229 0.12533 0.12280 -0.17157 23.91386 -26.44664 4.97758 32.62006 110.33857 4.31634 -46.06452 -5.88661 7.26602 -0.40179 12.64000 5.00517 5.32440 -14.93451 6.85610 -16.94364 3.66702 31.06381 3.60814 0.24411 -0.27954 0.32716 -0.27988 0.26618 -0.60407 -0.10925 -0.08289 0.04472 0.04382 -0.06122 8.53306 -9.43682 1.77613 11.63965 39.37155 1.54018 -16.43697 -2.10049 2.59270 -0.14337 4.51027 1.78597 1.89988 -5.32900 2.44643 -6.04591 1.30848 11.08434 1.28747 0.22820 -0.26131 0.30583 -0.26163 0.24883 -0.56469 -0.10212 -0.07748 0.04180 0.04096 -0.05723 7.97681 -8.82165 1.66034 10.88088 36.80499 1.43978 -15.36547 -1.96356 2.42368 -0.13402 4.21625 1.66954 1.77603 -4.98162 2.28695 -5.65179 1.22319 10.36177 1.20355 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 0.000468 0.002197 -0.000958 0.002305 0.000670 0.004611 0.000960 0.001851 0.000820 0.000939 0.002532 -0.000126 0.016148 0.005263 0.005636 -0.299831 -0.024062 -0.371811 0.014991 0.008964 0.005847 0.008906 -0.019328 -0.025278 0.002198 -0.002671 0.007415 -0.001227 -0.071200 0.010860 -0.000367 -0.000781 -0.000257 -0.000826 -0.001016 -0.001431 -0.000488 -0.000586 -0.000353 -0.000471 -0.001448 -0.002440 -0.009293 -0.000552 -0.005000 -0.095677 0.013339 -0.147086 -0.004491 -0.004708 -0.001523 -0.004566 0.051190 -0.043124 -0.000624 -0.002582 0.011281 0.004201 0.016201 -0.005835 -0.000101 -0.001416 0.001215 -0.001479 0.000346 -0.003180 -0.000472 -0.001265 -0.000468 -0.000468 -0.001084 0.002566 -0.006855 -0.004711 -0.000636 0.395507 0.010723 0.518897 -0.010501 -0.004256 -0.004325 -0.004340 -0.031863 0.068402 -0.001573 0.005253 -0.018696 -0.002974 0.055000 -0.005025 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 -0.000187 -0.001003 0.000680 -0.000479 0.001009 -0.001341 -0.000250 -0.002020 -0.000466 0.000083 0.001236 0.008188 -0.013307 -0.007097 -0.001113 -0.012137 -0.029275 0.026444 0.002964 0.000891 0.006071 0.002092 0.078345 0.046326 -0.011218 -0.001581 -0.005104 0.002019 -0.006596 -0.005117 0.001851 -0.000365 0.001150 -0.000792 0.000250 -0.001363 -0.000011 0.001454 0.000224 -0.000256 -0.001453 0.010548 -0.019365 -0.001417 -0.006372 -0.019883 0.017499 0.055737 0.000132 0.004409 -0.001011 -0.005520 0.053658 0.084430 -0.012011 0.000753 -0.012218 -0.001494 -0.007591 0.000201 0.003329 -0.001650 0.003443 -0.001565 0.003559 -0.004329 0.000175 -0.000722 -0.000097 -0.000032 -0.000286 0.009583 -0.002687 0.000374 -0.000554 0.376254 -0.010140 0.479882 -0.000355 0.000492 -0.000091 0.000003 0.079459 0.072961 -0.020016 -0.001393 -0.014595 -0.000554 0.109495 0.010500 -0.3128 -0.6472 0.6952 0.8672 -0.4932 -0.069 0.3875 0.5813 0.7155 -0.004 4.0E-4 0.0036 -0.541 0.057 0.484 -0.193 0.02 0.173 -0.181 0.019 0.161 1 C 13 0.1789 0.6474 0.7408 0.2577 0.6958 -0.6704 0.9495 -0.3108 0.0423 -0.0029 4.0E-4 0.0025 -0.395 0.059 0.337 -0.141 0.021 0.12 -0.132 0.02 0.112 2 C 13 0.1045 0.7608 -0.6405 0.9645 -0.2346 -0.1214 0.2427 0.605 0.7583 -0.0031 -0.0013 0.0043 -0.411 -0.17 0.581 -0.147 -0.061 0.207 -0.137 -0.057 0.194 3 C 13 0.1732 0.6161 0.7684 -0.0599 0.7854 -0.6161 0.9831 -0.0607 -0.1729 -0.0029 4.0E-4 0.0025 -0.391 0.059 0.332 -0.139 0.021 0.118 -0.13 0.02 0.111 4 C 13 -0.1328 0.7734 -0.6198 0.9495 -0.0802 -0.3035 0.2844 0.6288 0.7237 -0.004 5.0E-4 0.0035 -0.542 0.068 0.474 -0.194 0.024 0.169 -0.181 0.023 0.158 5 C 13 0.1614 0.6274 0.7618 0.0598 0.7643 -0.6421 0.9851 -0.1492 -0.0859 -0.007 0.0021 0.0049 -0.271 0.081 0.19 -0.097 0.029 0.068 -0.09 0.027 0.063 6 N 14 0.1113 0.7554 -0.6457 0.1293 0.6332 0.7631 0.9853 -0.1684 -0.0272 -7.0E-4 -3.0E-4 0.001 -0.36 -0.175 0.535 -0.128 -0.063 0.191 -0.12 -0.058 0.179 7 H 1 -0.4903 -0.3165 0.8121 0.2734 0.8289 0.4881 0.8276 -0.4613 0.3198 -0.0019 -0.0017 0.0035 -0.993 -0.895 1.888 -0.354 -0.319 0.674 -0.331 -0.299 0.63 8 H 1 0.1632 0.7695 0.6174 -0.3259 -0.5487 0.7699 0.9312 -0.3268 0.1612 -5.0E-4 -5.0E-4 0.001 -0.282 -0.263 0.546 -0.101 -0.094 0.195 -0.094 -0.088 0.182 9 H 1 0.142 0.3554 0.9238 -0.1172 0.9328 -0.3409 0.9829 0.0599 -0.1741 -5.0E-4 -5.0E-4 0.001 -0.277 -0.251 0.528 -0.099 -0.089 0.188 -0.092 -0.084 0.176 10 H 1 -0.3641 0.8539 -0.3719 0.1743 0.4547 0.8734 0.9149 0.2532 -0.3144 -0.0019 -0.0015 0.0034 -0.987 -0.812 1.8 -0.352 -0.29 0.642 -0.329 -0.271 0.6 11 H 1 -0.0451 0.8088 -0.5863 0.8214 -0.304 -0.4826 0.5685 0.5034 0.6507 -0.0098 -0.0094 0.0192 -1.685 -1.601 3.287 -0.601 -0.571 1.173 -0.562 -0.534 1.096 12 B 11 0.5016 0.5689 0.6517 -0.076 0.7794 -0.6219 0.8618 -0.2624 -0.4342 -0.0241 -0.0059 0.03 -3.235 -0.785 4.02 -1.154 -0.28 1.434 -1.079 -0.262 1.341 13 C 13 0.5122 0.6799 0.5248 -0.2268 -0.4823 0.8461 0.8284 -0.5524 -0.0928 -0.0056 -0.0045 0.0102 -2.993 -2.425 5.418 -1.068 -0.865 1.933 -0.998 -0.809 1.807 14 H 1 0.3622 0.7733 0.5204 0.3828 -0.6324 0.6735 0.8499 -0.0447 -0.5251 -0.0059 -0.0037 0.0096 -3.145 -1.994 5.139 -1.122 -0.711 1.834 -1.049 -0.665 1.714 15 H 1 0.8346 0.4943 -0.2431 -0.5502 0.7274 -0.4101 -0.0258 0.476 0.8791 -0.3012 -0.2986 0.5998 -40.422 -40.07 80.491 -14.423 -14.298 28.721 -13.483 -13.366 26.849 16 C 13 0.8807 0.4249 -0.2092 -0.0741 0.5599 0.8252 -0.4678 0.7113 -0.5247 -0.0423 0.0023 0.0401 -22.592 1.211 21.381 -8.062 0.432 7.629 -7.536 0.404 7.132 17 H 1 0.1026 0.8788 -0.466 0.9933 -0.1158 2.0E-4 0.0538 0.4629 0.8848 -0.3984 -0.3749 0.7733 28.831 27.126 -55.957 10.288 9.679 -19.967 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-0.7044 0.7089 -0.0296 0.0107 0.0189 -3.973 1.432 2.541 -1.418 0.511 0.907 -1.325 0.478 0.848 25 C 13 0.6994 0.713 0.0492 0.7037 -0.6751 -0.2214 0.1246 -0.1895 0.974 -0.0042 -0.0014 0.0056 -2.256 -0.742 2.999 -0.805 -0.265 1.07 -0.753 -0.248 1.0 26 H 1 0.3385 0.3552 0.8714 0.9407 -0.1053 -0.3225 -0.0227 0.9288 -0.3698 -0.0294 0.0122 0.0172 -3.944 1.634 2.31 -1.407 0.583 0.824 -1.316 0.545 0.771 27 C 13 0.5337 -0.0756 0.8423 0.7771 -0.349 -0.5237 0.3335 0.9341 -0.1275 -0.0039 -0.0011 0.005 -2.066 -0.601 2.667 -0.737 -0.214 0.951 -0.689 -0.2 0.889 28 H 1 0.0448 0.7668 -0.6403 0.9979 -0.0048 0.064 -0.046 0.6418 0.7655 -0.0756 -0.0717 0.1473 -12.945 -12.268 25.214 -4.619 -4.378 8.997 -4.318 -4.092 8.41 29 B 11 PT11406.700S 2024-06-26T18:53:44.000 -19.30481 -14.51580 -14.37750 -14.37444 -10.37058 -10.36963 -10.36925 -10.35553 -10.35385 -10.34212 -10.34194 -10.27735 -10.27644 -10.26788 -6.82468 -6.81092 -1.18112 -1.09756 -0.96050 -0.93611 -0.91481 -0.89278 -0.86346 -0.78015 -0.76516 -0.75633 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0.94682 0.95328 1.00376 1.02485 1.04200 1.06058 1.06877 1.10450 1.10682 1.12413 1.14108 1.16224 1.19105 1.20142 1.20868 1.21816 1.23746 1.26948 1.28738 1.28878 1.30375 1.31248 1.32794 1.33107 1.36321 1.37059 1.38524 1.39999 1.40293 1.43642 1.45583 1.46299 1.48369 1.50026 1.51001 1.52363 1.52718 1.56102 1.57635 1.58040 1.61169 1.63781 1.66391 1.67375 1.69149 1.69755 1.72028 1.72623 1.74429 1.76494 1.78690 1.79197 1.79780 1.80887 1.81079 1.83050 1.83364 1.84150 1.84405 1.85885 1.87088 1.87324 1.89850 1.90653 1.92894 1.94300 1.95752 1.96609 1.97842 1.98340 1.98875 1.99204 2.00283 2.02172 2.02753 2.03759 2.03918 2.04471 2.07944 2.09115 2.10202 2.10717 2.13346 2.15050 2.16264 2.17906 2.19354 2.20009 2.22861 2.25944 2.27338 2.28435 2.29988 2.35588 2.36273 2.37374 2.39169 2.40078 2.40604 2.42091 2.46421 2.47411 2.48974 2.49204 2.51271 2.53286 2.57145 2.57558 2.63819 2.64656 2.65551 2.66656 2.68425 2.71049 2.73840 2.74877 2.75444 2.76500 2.77099 2.78209 2.78836 2.85444 2.87742 2.87963 2.88546 2.90925 2.94500 2.96726 2.98440 3.02580 3.03117 3.04240 3.04871 3.06852 3.10493 3.16832 3.18453 3.18888 3.20148 3.23818 3.33140 3.34072 3.44011 3.45112 3.49680 3.63055 3.74010 -19.30038 -14.51591 -14.37633 -14.37335 -10.36959 -10.36920 -10.36449 -10.35548 -10.35399 -10.34215 -10.34197 -10.27784 -10.27689 -10.26838 -6.82428 -6.80953 -1.17031 -1.09758 -0.95774 -0.93583 -0.91258 -0.89260 -0.85482 -0.77795 -0.76517 -0.75566 -0.69971 -0.66779 -0.64280 -0.62419 -0.60630 -0.60597 -0.58982 -0.57984 -0.56814 -0.55447 -0.54867 -0.54258 -0.53592 -0.48668 -0.48115 -0.48003 -0.47275 -0.45664 -0.44292 -0.43880 -0.43223 -0.42523 -0.40993 -0.40302 -0.39170 -0.37559 -0.33830 -0.32978 -0.29380 -0.25034 -0.02182 -0.00041 0.02393 0.09228 0.11627 0.12639 0.15060 0.16768 0.17363 0.18307 0.18819 0.19395 0.19912 0.20404 0.20991 0.21765 0.22232 0.23320 0.23523 0.24339 0.25087 0.26836 0.29612 0.30387 0.32066 0.32819 0.33532 0.34468 0.34937 0.36057 0.36418 0.37841 0.39758 0.40521 0.42262 0.45754 0.46149 0.46502 0.47352 0.48344 0.49488 0.51109 0.51406 0.52059 0.52898 0.53469 0.53737 0.54410 0.55466 0.56283 0.56994 0.57931 0.59548 0.59634 0.60889 0.62750 0.64444 0.64922 0.65377 0.65947 0.68231 0.69280 0.69911 0.70545 0.71121 0.71721 0.71811 0.72386 0.73355 0.74188 0.74541 0.75736 0.76332 0.76741 0.77293 0.77752 0.78765 0.79225 0.80214 0.80604 0.81243 0.82106 0.82867 0.83273 0.85437 0.85741 0.87658 0.90199 0.91962 0.93396 0.94133 0.95127 0.96102 1.00655 1.02575 1.04245 1.06279 1.06998 1.10757 1.11250 1.13132 1.14397 1.16570 1.19565 1.20296 1.21150 1.22229 1.23958 1.27058 1.28975 1.29132 1.30413 1.31815 1.33107 1.33376 1.36542 1.37293 1.38620 1.40129 1.40511 1.44075 1.45953 1.46460 1.48678 1.50540 1.51721 1.52651 1.52937 1.56474 1.57897 1.58486 1.61349 1.64081 1.66571 1.67652 1.69332 1.70012 1.72180 1.73107 1.75283 1.76626 1.78805 1.79395 1.79934 1.80986 1.81205 1.83107 1.83467 1.84271 1.84491 1.86077 1.87313 1.87483 1.90751 1.91092 1.93272 1.94643 1.96053 1.96877 1.97888 1.98527 1.98992 1.99281 2.00412 2.02518 2.02945 2.03830 2.03953 2.05130 2.08005 2.09278 2.10332 2.11014 2.13817 2.15671 2.16416 2.17929 2.19378 2.20291 2.23426 2.26158 2.27502 2.28464 2.31101 2.35677 2.36320 2.37611 2.39683 2.40284 2.40676 2.42123 2.46428 2.47717 2.49004 2.49236 2.51783 2.53438 2.57443 2.57817 2.64071 2.64839 2.65817 2.66924 2.68568 2.71158 2.73992 2.75152 2.75582 2.76737 2.77111 2.78237 2.78918 2.85488 2.88034 2.88463 2.88846 2.91221 2.94698 2.97120 2.98623 3.02882 3.03214 3.04469 3.05756 3.06909 3.10632 3.17667 3.18602 3.19071 3.21130 3.23884 3.33206 3.34174 3.44067 3.45240 3.50354 3.63640 3.74011 2-A. 1.39264945e+00 -1.08982398e+00 -1.05308985e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5398 -2.7701 -2.6767 5.2314 -61.4861 -97.3847 -95.3353 0.6090 2.3663 -3.1011 23.2493 -12.6494 -10.5999 0.6090 2.3663 -3.1011 40.8227 -26.8735 -14.1297 9.8065 -38.7109 -24.8546 0.7921 -2.7704 1.9942 -11.0491 -3144.2451 -808.8457 -563.6087 98.1582 25.0283 31.7755 -14.8715 16.4165 -12.1189 -735.6431 -711.0696 -223.5752 -49.0697 16.6598 14.4392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -677.9226107 0.756411 0. 0.750035 9.645E-9 9.849E-6 15.632282,-7.7092879,-7.9229941,-4.0471017,5.5836035,1.5615776 C01 [X(C10H14B2N3O1)] -1.6603838 -0.6003353 1.0577855 0.000010943 0.000006958 0.000005545 0.000000834 -0.000005984 -0.000002836 0.000000275 0.000000840 0.000000463 -0.000005556 -0.000002301 -0.000000521 0.000006087 -0.000006059 -0.000004681 -0.000028784 0.000000833 0.000001581 -0.000000412 -0.000002546 -0.000000781 -0.000002272 -0.000001089 -0.000002028 0.000000008 -0.000000945 -0.000000494 -0.000001327 -0.000002442 0.000000118 0.000000198 -0.000001299 0.000001293 0.000038013 -0.000007740 -0.000006843 -0.000008281 -0.000009233 0.000005082 0.000004462 -0.000000725 0.000004965 -0.000000546 0.000008215 -0.000009956 0.000008681 0.000001802 0.000003583 0.000003013 -0.000002753 0.000002737 -0.000005551 0.000004222 -0.000003184 0.000007395 0.000002562 0.000001430 -0.000001400 -0.000000207 0.000000456 0.000000380 0.000001458 -0.000000488 -0.000001241 0.000001930 -0.000001312 -0.000033673 0.000012384 0.000009470 -0.000029300 -0.000004942 0.000000194 0.000031155 -0.000006429 -0.000008609 -0.000001842 -0.000000686 -0.000000453 0.000030359 0.000006223 -0.000003242 -0.000001606 0.000001157 0.000003222 -0.000027500 0.000007307 -0.000003819 0.000007490 -0.000000511 0.000009107 199.74849999999995 AuxInfo=1/0/N:19,3,2,4,13,1,5,16,25,27,29,12,23,24,6,18/E:(3,4)(6,7)(9,10)(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.4,13.2,14.2/rA:30nC3C3C3C3C3NHHHHHB4CHHC3HOCHHHN2N2C3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s16;s18;s19;s19;s19;s12;s12;s23;s25;s24;s27;s25s27;s29;/rC:-3.2719,-.9511,-.6767;-4.6553,-1.0575,-.6888;-5.415,-.0309,-.1314;-4.7648,1.0746,.4132;-3.3779,1.1153,.3911;-2.6638,.1129,-.1365;-6.5055,-.0887,-.1279;-2.5892,-1.6819,-1.1177;-5.1248,-1.9337,-1.1368;-5.3219,1.9053,.8472;-2.7765,1.9502,.7591;-1.0411,.1592,-.0769;-.5761,-.575,1.3575;-.9495,-1.6094,1.3899;-.9953,-.0027,2.2009;.8928,-.5952,1.438;1.4493,.1868,1.9729;1.4766,-1.7915,1.3819;2.882,-1.8456,1.4737;3.2502,-1.2192,2.3038;3.1529,-2.8919,1.6577;3.3398,-1.5012,.5343;-.5181,-.6801,-1.2095;-.6271,1.6063,-.0055;.7437,-.5381,-1.3916;1.2372,-1.1624,-2.163;.63,1.7796,-.1943;1.0359,2.808,-.1173;1.538,.5241,-.5245;2.7467,.5297,-.3993; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 84 C1[X(C10H14B2N3O)] 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 0 199.74849999999995 AuxInfo=1/0/N:19,3,2,4,13,1,5,16,25,27,29,12,23,24,6,18/E:(3,4)(6,7)(9,10)(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.4,13.2,14.2/rA:30nC3C3C3C3C3NHHHHHB4CHHC3HOCHHHN2N2C3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s16;s18;s19;s19;s19;s12;s12;s23;s25;s24;s27;s25s27;s29;/rC:-3.2719,-.9511,-.6767;-4.6553,-1.0575,-.6888;-5.415,-.0309,-.1314;-4.7648,1.0746,.4132;-3.3779,1.1153,.3911;-2.6638,.1129,-.1365;-6.5055,-.0887,-.1279;-2.5892,-1.6819,-1.1177;-5.1248,-1.9337,-1.1368;-5.3219,1.9053,.8472;-2.7765,1.9502,.7591;-1.0411,.1592,-.0769;-.5761,-.575,1.3575;-.9495,-1.6094,1.3899;-.9953,-.0027,2.2009;.8928,-.5952,1.438;1.4493,.1868,1.9729;1.4766,-1.7915,1.3819;2.882,-1.8456,1.4737;3.2502,-1.2192,2.3038;3.1529,-2.8919,1.6577;3.3398,-1.5012,.5343;-.5181,-.6801,-1.2095;-.6271,1.6063,-.0055;.7437,-.5381,-1.3916;1.2372,-1.1624,-2.163;.63,1.7796,-.1943;1.0359,2.808,-.1173;1.538,.5241,-.5245;2.7467,.5297,-.3993; 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 11 12 1 1 12 1 16 12 1 1 1 14 14 12 1 12 1 11 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 0 0 1 1 1 2 2 0 1 0 1 3 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_p_OMe.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 19 19 23 24 25 25 27 27 29 2 6 8 3 9 4 7 5 10 6 11 12 13 23 24 14 15 16 17 18 19 20 21 22 25 27 26 29 28 29 30 1.3875 1.3394 1.093 1.3935 1.0903 1.3934 1.0921 1.3877 1.0903 1.3391 1.0928 1.6245 1.6771 1.5036 1.5068 1.1003 1.1021 1.4712 1.0988 1.3323 1.4094 1.1032 1.0964 1.1004 1.2827 1.2829 1.1083 1.5847 1.1083 1.5842 1.2151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 23 12 12 12 14 14 15 13 13 17 16 18 18 18 20 20 21 12 12 23 23 26 24 24 28 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 19 19 19 19 19 23 24 25 25 25 27 27 27 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 23 24 23 24 24 14 15 16 15 16 16 17 18 18 19 20 21 22 21 22 22 25 27 26 29 29 28 29 29 27 30 30 121.1408 124.61 114.2228 118.9194 119.6346 121.4449 119.1111 120.4456 120.4419 118.9078 121.4468 119.6441 121.1525 124.5497 114.2717 120.7601 119.4094 119.7965 107.2069 107.6896 107.6711 107.6639 107.6828 118.441 110.043 108.7673 109.2434 109.6704 108.9232 110.1839 121.5014 116.5836 115.949 117.9469 111.1008 107.0986 110.3209 109.4586 109.0147 109.8246 112.7835 113.0715 118.3268 119.315 122.3556 118.289 119.0329 122.678 110.9743 123.9201 123.0267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 23 23 23 24 24 24 6 13 24 6 13 23 12 12 14 14 15 15 13 17 16 16 16 12 12 12 12 23 23 26 26 24 24 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 18 18 18 23 23 24 24 25 25 25 25 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 23 23 23 24 24 24 16 16 16 16 16 16 18 18 19 19 19 25 25 27 27 29 29 29 29 29 29 29 29 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 23 24 13 23 24 14 15 16 14 15 16 14 15 16 25 25 25 27 27 27 17 18 17 18 17 18 19 19 20 21 22 26 29 28 29 27 30 27 30 25 30 25 30 0.2748 179.8907 -177.7479 1.868 -0.9796 176.8937 177.236 -4.8907 0.4031 179.9748 -179.2057 0.3661 -0.3931 179.1896 -179.9648 -0.3821 -0.2955 177.738 -179.8859 -1.8524 0.9902 -176.8749 -177.2331 4.9017 -88.4739 27.1325 155.907 89.4203 -154.9734 -26.1989 58.7067 -61.4517 178.2441 -56.9168 -177.0752 62.6206 174.318 54.1596 -66.1446 169.219 -75.4761 46.8685 -168.2664 76.4285 -45.9066 95.2042 -113.0884 -144.569 7.1384 -24.2276 127.4798 -179.2036 -25.911 46.8199 166.3106 -74.1982 176.2583 -4.3181 -177.4296 2.4863 -33.243 162.7678 146.1564 -17.8328 34.2463 -161.596 -145.8417 18.3161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00197 0.00328 0.00391 0.01100 0.01197 0.01313 0.01571 0.01786 0.01794 0.01999 0.02318 0.02393 0.02534 0.02574 0.02643 0.02761 0.02768 0.03161 0.03244 0.03272 0.04053 0.04141 0.05252 0.05408 0.06558 0.06768 0.07486 0.07593 0.08416 0.08524 0.10193 0.10746 0.10790 0.11257 0.12017 0.12241 0.12370 0.12463 0.12684 0.13694 0.15903 0.16432 0.16675 0.17382 0.18096 0.18915 0.19044 0.19485 0.19738 0.20458 0.20574 0.20768 0.21830 0.23175 0.23446 0.24504 0.25318 0.27340 0.29653 0.30305 0.31925 0.32116 0.33629 0.33745 0.34125 0.34393 0.34831 0.35126 0.35445 0.36607 0.36720 0.36801 0.37004 0.37052 0.40950 0.44691 0.45807 0.49700 0.51142 0.53755 0.57512 0.61316 0.69575 0.75525 Angle between quadratic step and forces= 72.08 degrees. 1 2 0.00056011 0.00000024 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.62203 2.53104 2.06541 2.63327 2.06039 2.63310 2.06370 2.62235 2.06041 2.53059 2.06512 3.06980 3.16926 2.84136 2.84753 2.07922 2.08261 2.78023 2.07641 2.51774 2.66341 2.08472 2.07188 2.07938 2.42405 2.42437 2.09434 2.99458 2.09436 2.99371 2.29628 2.11431 2.17485 1.99356 2.07553 2.08802 2.11961 2.07888 2.10217 2.10211 2.07533 2.11965 2.08818 2.11451 2.17380 1.99442 2.10766 2.08409 2.09084 1.87111 1.87954 1.87922 1.87909 1.87942 2.06719 1.92061 1.89835 1.90666 1.91411 1.90107 1.92307 2.12060 2.03477 2.02369 2.05856 1.93907 1.86922 1.92546 1.91041 1.90267 1.91680 1.96844 1.97347 2.06519 2.08244 2.13551 2.06453 2.07752 2.14114 1.93687 2.16281 2.14722 0.00480 3.13969 -3.10229 0.03260 -0.01710 3.08738 3.09335 -0.08536 0.00703 3.14115 -3.12773 0.00639 -0.00686 3.12745 -3.14098 -0.00667 -0.00516 3.10211 -3.13960 -0.03233 0.01728 -3.08705 -3.09330 0.08555 -1.54416 0.47355 2.72109 1.56068 -2.70480 -0.45726 1.02462 -1.07254 3.11095 -0.99339 -3.09055 1.09294 3.04242 0.94526 -1.15444 2.95343 -1.31731 0.81801 -2.93680 1.33393 -0.80122 1.66163 -1.97377 -2.52320 0.12459 -0.42285 2.22494 -3.12769 -0.45223 0.81716 2.90267 -1.29500 3.07629 -0.07536 -3.09673 0.04339 -0.58020 2.84083 2.55091 -0.31124 0.59771 -2.82038 -2.54542 0.31968 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00010 0.00000 -0.00004 0.00003 0.00005 0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00003 -0.00035 -0.00015 -0.00016 -0.00034 -0.00014 -0.00015 -0.00057 -0.00060 -0.00049 -0.00060 -0.00064 -0.00052 -0.00069 -0.00073 -0.00061 0.00005 0.00007 0.00010 -0.00013 0.00002 -0.00018 0.00072 0.00080 0.00089 0.00097 0.00101 0.00109 -0.00011 0.00000 0.00033 0.00031 0.00031 0.00002 0.00004 0.00013 0.00011 -0.00009 -0.00026 -0.00007 -0.00024 -0.00001 0.00018 -0.00003 0.00016 2.62203 2.53102 2.06541 2.63327 2.06039 2.63309 2.06370 2.62236 2.06041 2.53057 2.06512 3.06998 3.16931 2.84127 2.84752 2.07922 2.08259 2.78023 2.07641 2.51774 2.66342 2.08472 2.07188 2.07938 2.42409 2.42441 2.09433 2.99459 2.09436 2.99368 2.29632 2.11431 2.17483 1.99359 2.07553 2.08803 2.11961 2.07888 2.10217 2.10211 2.07533 2.11964 2.08819 2.11451 2.17379 1.99443 2.10767 2.08406 2.09086 1.87105 1.87950 1.87919 1.87930 1.87929 2.06721 1.92076 1.89810 1.90665 1.91419 1.90106 1.92310 2.12072 2.03469 2.02369 2.05856 1.93906 1.86921 1.92545 1.91041 1.90269 1.91680 1.96844 1.97341 2.06518 2.08235 2.13560 2.06454 2.07748 2.14117 1.93692 2.16285 2.14718 0.00479 3.13967 -3.10228 0.03261 -0.01708 3.08741 3.09335 -0.08535 0.00703 3.14115 -3.12773 0.00639 -0.00685 3.12747 -3.14097 -0.00665 -0.00517 3.10212 -3.13962 -0.03233 0.01728 -3.08707 -3.09332 0.08552 -1.54451 0.47340 2.72093 1.56034 -2.70494 -0.45741 1.02406 -1.07314 3.11046 -0.99399 -3.09118 1.09241 3.04173 0.94454 -1.15505 2.95348 -1.31724 0.81811 -2.93693 1.33395 -0.80140 1.66234 -1.97297 -2.52231 0.12556 -0.42184 2.22603 -3.12780 -0.45223 0.81749 2.90298 -1.29470 3.07631 -0.07532 -3.09660 0.04351 -0.58029 2.84058 2.55084 -0.31148 0.59770 -2.82021 -2.54544 0.31983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.002939 0.000560 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.715696e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 310 A 294 A 294 498 310 57 56 1037.3165122455 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 -0.0222965992 0.000000 1.387518 0.000000 2.395184 1.393465 0.000000 2.742336 2.402592 1.393375 0.000000 2.328481 2.742126 2.395109 1.387687 0.000000 1.339370 2.375128 2.754995 2.375205 1.339130 0.000000 3.391333 2.162531 1.092062 2.162412 3.391294 3.847056 0.000000 1.092968 2.200569 3.418117 3.830852 3.274627 2.046880 4.342283 0.000000 2.147108 1.090311 2.171567 3.403248 3.831789 3.353468 2.515657 2.548066 0.000000 3.832009 3.403281 2.171513 1.090320 2.147368 3.353544 2.515545 4.919030 4.325919 0.000000 3.274926 3.830560 3.417572 2.199996 1.092816 2.047105 4.341638 4.092689 4.918744 2.547348 0.000000 2.563124 3.862368 4.378419 3.865842 2.567906 1.624467 5.470333 2.621082 4.709622 4.714717 2.630263 0.000000 3.398113 4.589152 5.091952 4.599825 3.411933 2.657711 6.131964 3.377118 5.362640 5.379123 3.402403 1.677098 0.000000 3.177775 4.284740 4.974660 4.766033 3.784095 2.869678 5.957017 2.997090 4.891037 5.636154 4.050566 2.299589 1.100277 0.000000 3.789916 4.781104 4.997446 4.308811 3.194085 2.874089 5.982755 4.046470 5.649912 4.918582 3.010827 2.283964 1.102070 1.800417 0.000000 4.684407 5.959743 6.524550 5.987249 4.718135 3.953388 7.579154 4.453904 6.680715 6.724876 4.517013 2.569749 1.471234 2.103585 2.120841 0.000000 5.532227 6.774911 7.182914 6.468102 5.163943 4.623001 8.232158 5.417932 7.575284 7.075988 4.737090 3.225545 2.249723 3.052960 2.462495 1.098790 0.000000 5.243353 6.513597 7.272136 6.936017 5.744352 4.803604 8.300192 4.774033 7.066953 7.757049 5.698841 3.503119 2.386211 2.432910 3.159229 1.332331 2.064852 0.000000 6.579898 7.880883 8.643459 8.253845 7.008951 6.097823 9.683848 6.056127 8.422001 9.042424 6.851047 4.670513 3.685947 3.839644 4.354110 2.349817 2.536211 1.409416 0.000000 7.175893 8.454511 9.078973 8.548469 7.282864 6.534830 10.117551 6.783805 9.082270 9.239302 6.982242 5.097283 3.993852 4.315625 4.417513 2.587724 2.308566 2.079181 1.103187 0.000000 7.106008 8.357044 9.208490 8.942792 7.766250 6.788371 10.214333 6.491535 8.789061 9.772084 7.707909 5.468805 4.400472 4.306559 5.084363 3.229803 3.532752 2.024155 1.096393 1.795815 0.000000 6.744209 8.100306 8.902341 8.504982 7.210728 6.252838 9.968164 6.157566 8.638782 9.312760 7.026494 4.724656 4.107298 4.375159 4.880183 2.761408 2.914257 2.067465 1.100361 1.794108 1.797546 0.000000 2.817942 4.186881 5.056000 4.873083 3.736857 2.526663 6.112997 2.302501 4.774726 5.830187 3.986777 1.503582 2.569771 2.794022 3.509580 3.001124 3.840532 3.453866 4.485338 5.180122 5.156472 4.312575 0.000000 3.739846 4.877464 5.061658 4.192728 2.822313 2.528947 6.119150 3.987436 5.834456 4.780973 2.307100 1.506848 2.572638 3.520287 2.755456 3.039783 3.200075 4.230317 5.139786 5.324446 6.106491 5.067967 2.586391 0.000000 4.099604 5.469260 6.306703 6.016805 4.785344 3.689141 7.372233 3.534339 6.037486 6.911874 4.817560 2.323789 3.049689 3.428026 4.026974 2.834044 3.513273 3.130557 3.806792 4.516894 4.543454 3.372877 1.282750 2.898099 0.000000 4.752466 6.075034 7.046927 6.904010 5.745491 4.577175 8.077393 4.000518 6.490212 7.841810 5.859733 3.359884 4.003343 4.195784 5.037072 3.661553 4.355512 3.608226 4.049371 4.899727 4.610721 3.436684 2.054959 3.974420 1.108276 0.000000 4.786899 6.018963 6.310578 5.474493 4.104535 3.691867 7.376321 4.816413 6.913305 6.043627 3.541475 2.330583 3.067017 4.060783 3.399234 2.893578 2.811574 3.994203 4.582091 4.700919 5.622996 4.317088 2.898066 1.282922 2.611140 3.591549 0.000000 5.744658 6.903499 7.047909 6.077351 4.754483 4.577242 8.078572 5.856730 7.840692 6.493555 4.004717 3.366169 4.027132 5.072179 4.171238 3.744425 3.377917 4.857663 5.253101 5.194517 6.334144 4.929642 3.971729 2.054721 3.592428 4.470886 1.108289 0.000000 5.033416 6.394220 6.986201 6.395968 5.035317 4.239655 8.076598 4.717285 7.128014 7.130772 4.721899 2.642941 3.036367 3.795391 3.758056 2.349575 2.521651 3.000062 3.378569 3.737666 4.363420 2.910212 2.479332 2.475538 1.584661 2.370487 1.584202 2.373589 0.000000 6.204316 7.575789 8.185288 7.574962 6.203107 5.432832 9.276814 5.820593 8.280810 8.279385 5.819373 3.819436 3.917595 4.630227 4.587677 2.842152 2.725466 3.189642 3.027959 3.258695 4.012949 2.312528 3.574753 3.563232 2.477256 2.872614 2.466707 2.863038 1.215137 0.000000 C10H14B2N3O(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 0 199.74849999999995 AuxInfo=1/0/N:19,3,2,4,13,1,5,16,25,27,29,12,23,24,6,18/E:(3,4)(6,7)(9,10)(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.4,13.2,14.2/rA:30nC3C3C3C3C3NHHHHHB4CHHC3HOCHHHN2N2C3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s16;s18;s19;s19;s19;s12;s12;s23;s25;s24;s27;s25s27;s29;/rC:2.1434,-.972,.7636;3.4842,-1.3142,.6612;4.3049,-.5763,-.1895;3.7583,.4872,-.9048;2.409,.774,-.7539;1.6324,.0452,.0579;5.3639,-.8238,-.2889;1.4263,-1.4631,1.4262;3.8747,-2.1457,1.2484;4.3683,1.098,-1.5709;1.8939,1.6056,-1.2411;.0418,.3617,.152;-.7184,-.5633,-1.0224;-.511,-1.6307,-.8545;-.3378,-.2626,-2.012;-2.1711,-.3422,-.9487;-2.6728,.3957,-1.5899;-2.9132,-1.379,-.5622;-4.3102,-1.204,-.4981;-4.6909,-.7105,-1.4083;-4.7563,-2.2016,-.4097;-4.5793,-.5959,.3786;-.4407,-.1173,1.4931;-.1581,1.8114,-.2068;-1.6306,.2786,1.7632;-2.1016,-.0741,2.7024;-1.3378,2.2379,.0622;-1.5929,3.2823,-.2071;-2.3689,1.2583,.7601;-3.5689,1.4493,.7586; 1.2035768 0.3232912 0.3044149 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= 309 309 309 309 309 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -677.922610698662 -677.922610699 1 0.7564 6.707792074742e+02 -3.649026401951e+03 1.263030368132e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572664002 LenY= 1572567461 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. 0.7564 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. 9025 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= 2.89D-14 1.08D-09 XBig12= 1.89D+02 4.34D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.89D-14 1.08D-09 XBig12= 2.53D+01 1.01D+00. 90 vectors produced by pass 2 Test12= 2.89D-14 1.08D-09 XBig12= 6.74D-01 1.84D-01. 90 vectors produced by pass 3 Test12= 2.89D-14 1.08D-09 XBig12= 1.15D-02 1.64D-02. 90 vectors produced by pass 4 Test12= 2.89D-14 1.08D-09 XBig12= 1.76D-04 1.73D-03. 90 vectors produced by pass 5 Test12= 2.89D-14 1.08D-09 XBig12= 1.90D-06 1.66D-04. 90 vectors produced by pass 6 Test12= 2.89D-14 1.08D-09 XBig12= 2.06D-08 1.17D-05. 67 vectors produced by pass 7 Test12= 2.89D-14 1.08D-09 XBig12= 1.93D-10 1.08D-06. 17 vectors produced by pass 8 Test12= 2.89D-14 1.08D-09 XBig12= 1.63D-12 8.87D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.08D-09 XBig12= 1.48D-14 8.92D-09. 1 vectors produced by pass 10 Test12= 2.89D-14 1.08D-09 XBig12= 2.04D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 718 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.699 -9.554 138.683 -11.128 -8.973 123.197 203.755 -13.499 162.259 -16.028 -17.817 145.922 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 B C H H C H O C H H H N N C H C H B H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 17 13 1 1 1 14 14 13 1 13 1 11 1 0.00061 -0.00070 0.00082 -0.00070 0.00066 -0.00524 -0.00007 -0.00005 0.00003 0.00003 -0.00004 0.01667 -0.02353 0.00111 0.00730 0.09815 0.00097 0.07599 -0.00524 0.00163 -0.00009 0.00283 0.01549 0.01648 -0.01328 0.00153 -0.01507 0.00082 0.02166 0.00081 0.68414 -0.78341 0.91688 -0.78438 0.74599 -1.69290 -0.30617 -0.23230 0.12533 0.12281 -0.17158 23.91392 -26.44670 4.97757 32.62006 110.33854 4.31633 -46.06457 -5.88662 7.26603 -0.40179 12.64001 5.00511 5.32431 -14.93436 6.85602 -16.94340 3.66701 31.06375 3.60812 0.24412 -0.27954 0.32716 -0.27989 0.26619 -0.60407 -0.10925 -0.08289 0.04472 0.04382 -0.06122 8.53308 -9.43684 1.77612 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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) 0 2-A -677.9226107 0.756411 0. 0.750035 3.216E-9 9.842E-6 0.2403157 0.2547989 -677.6678118 -677.6668676 -677.7243964 15.6322817,-7.7092881,-7.9229936,-4.0471061,5.5836016,1.5615768 C01 [X(C10H14B2N3O1)] -1.6603842 -0.6003346 1.0577858 0.2449123 -0.1985446 -0.1116362 0.1581175 0.0225812 -0.0148796 0.0831572 0.0177995 0.0674472 -0.2615301 0.2880889 0.1511697 0.1326026 -0.0542555 0.0300861 0.0716781 0.0280726 -0.097316 0.1632376 0.0046539 -0.014131 0.010504 0.1843078 0.117026 -0.0187105 0.116539 0.0171574 -0.224466 -0.3003908 -0.1537799 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AuxInfo=1/0/N:19,3,2,4,13,1,5,16,25,27,29,12,23,24,6,18/E:(3,4)(6,7)(9,10)(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.4,13.2,14.2/rA:30nC3C3C3C3C3NHHHHHB4CHHC3HOCHHHN2N2C3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s16;s18;s19;s19;s19;s12;s12;s23;s25;s24;s27;s25s27;s29;/rC:-3.2719,-.9511,-.6767;-4.6553,-1.0575,-.6888;-5.415,-.0309,-.1314;-4.7648,1.0746,.4132;-3.3779,1.1153,.3911;-2.6638,.1129,-.1365;-6.5055,-.0887,-.1279;-2.5892,-1.6819,-1.1177;-5.1248,-1.9337,-1.1368;-5.3219,1.9053,.8472;-2.7765,1.9502,.7591;-1.0411,.1592,-.0769;-.5761,-.575,1.3575;-.9495,-1.6094,1.3899;-.9953,-.0027,2.2009;.8928,-.5952,1.438;1.4493,.1868,1.9729;1.4766,-1.7915,1.3819;2.882,-1.8456,1.4737;3.2502,-1.2192,2.3038;3.1529,-2.8919,1.6577;3.3398,-1.5012,.5343;-.5181,-.6801,-1.2095;-.6271,1.6063,-.0055;.7437,-.5381,-1.3916;1.2372,-1.1624,-2.163;.63,1.7796,-.1943;1.0359,2.808,-.1173;1.538,.5241,-.5245;2.7467,.5297,-.3993; Gaussian 16 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C10H14B2N3O)] 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 0 199.74849999999995 AuxInfo=1/0/N:19,3,2,4,13,1,5,16,25,27,29,12,23,24,6,18/E:(3,4)(6,7)(9,10)(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.4,13.2,14.2/rA:30nC3C3C3C3C3NHHHHHB4CHHC3HOCHHHN2N2C3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s16;s18;s19;s19;s19;s12;s12;s23;s25;s24;s27;s25s27;s29;/rC:-3.2719,-.9511,-.6767;-4.6553,-1.0575,-.6888;-5.415,-.0309,-.1314;-4.7648,1.0746,.4132;-3.3779,1.1153,.3911;-2.6638,.1129,-.1365;-6.5055,-.0887,-.1279;-2.5892,-1.6819,-1.1177;-5.1248,-1.9337,-1.1368;-5.3219,1.9053,.8472;-2.7765,1.9502,.7591;-1.0411,.1592,-.0769;-.5761,-.575,1.3575;-.9495,-1.6094,1.3899;-.9953,-.0027,2.2009;.8928,-.5952,1.438;1.4493,.1868,1.9729;1.4766,-1.7915,1.3819;2.882,-1.8456,1.4737;3.2502,-1.2192,2.3038;3.1529,-2.8919,1.6577;3.3398,-1.5012,.5343;-.5181,-.6801,-1.2095;-.6271,1.6063,-.0055;.7437,-.5381,-1.3916;1.2372,-1.1624,-2.163;.63,1.7796,-.1943;1.0359,2.808,-.1173;1.538,.5241,-.5245;2.7467,.5297,-.3993; chk=10_p_OMe.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 11 12 1 1 12 1 16 12 1 1 1 14 14 12 1 12 1 11 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 0 0 1 1 1 2 2 0 1 0 1 3 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_p_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 786 A 692 A 692 1054 786 57 56 1037.3165122455 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 -0.0222965992 0.000000 1.387518 0.000000 2.395184 1.393465 0.000000 2.742336 2.402592 1.393375 0.000000 2.328481 2.742126 2.395109 1.387687 0.000000 1.339370 2.375128 2.754995 2.375205 1.339130 0.000000 3.391333 2.162531 1.092062 2.162412 3.391294 3.847056 0.000000 1.092968 2.200569 3.418117 3.830852 3.274627 2.046880 4.342283 0.000000 2.147108 1.090311 2.171567 3.403248 3.831789 3.353468 2.515657 2.548066 0.000000 3.832009 3.403281 2.171513 1.090320 2.147368 3.353544 2.515545 4.919030 4.325919 0.000000 3.274926 3.830560 3.417572 2.199996 1.092816 2.047105 4.341638 4.092689 4.918744 2.547348 0.000000 2.563124 3.862368 4.378419 3.865842 2.567906 1.624467 5.470333 2.621082 4.709622 4.714717 2.630263 0.000000 3.398113 4.589152 5.091952 4.599825 3.411933 2.657711 6.131964 3.377118 5.362640 5.379123 3.402403 1.677098 0.000000 3.177775 4.284740 4.974660 4.766033 3.784095 2.869678 5.957017 2.997090 4.891037 5.636154 4.050566 2.299589 1.100277 0.000000 3.789916 4.781104 4.997446 4.308811 3.194085 2.874089 5.982755 4.046470 5.649912 4.918582 3.010827 2.283964 1.102070 1.800417 0.000000 4.684407 5.959743 6.524550 5.987249 4.718135 3.953388 7.579154 4.453904 6.680715 6.724876 4.517013 2.569749 1.471234 2.103585 2.120841 0.000000 5.532227 6.774911 7.182914 6.468102 5.163943 4.623001 8.232158 5.417932 7.575284 7.075988 4.737090 3.225545 2.249723 3.052960 2.462495 1.098790 0.000000 5.243353 6.513597 7.272136 6.936017 5.744352 4.803604 8.300192 4.774033 7.066953 7.757049 5.698841 3.503119 2.386211 2.432910 3.159229 1.332331 2.064852 0.000000 6.579898 7.880883 8.643459 8.253845 7.008951 6.097823 9.683848 6.056127 8.422001 9.042424 6.851047 4.670513 3.685947 3.839644 4.354110 2.349817 2.536211 1.409416 0.000000 7.175893 8.454511 9.078973 8.548469 7.282864 6.534830 10.117551 6.783805 9.082270 9.239302 6.982242 5.097283 3.993852 4.315625 4.417513 2.587724 2.308566 2.079181 1.103187 0.000000 7.106008 8.357044 9.208490 8.942792 7.766250 6.788371 10.214333 6.491535 8.789061 9.772084 7.707909 5.468805 4.400472 4.306559 5.084363 3.229803 3.532752 2.024155 1.096393 1.795815 0.000000 6.744209 8.100306 8.902341 8.504982 7.210728 6.252838 9.968164 6.157566 8.638782 9.312760 7.026494 4.724656 4.107298 4.375159 4.880183 2.761408 2.914257 2.067465 1.100361 1.794108 1.797546 0.000000 2.817942 4.186881 5.056000 4.873083 3.736857 2.526663 6.112997 2.302501 4.774726 5.830187 3.986777 1.503582 2.569771 2.794022 3.509580 3.001124 3.840532 3.453866 4.485338 5.180122 5.156472 4.312575 0.000000 3.739846 4.877464 5.061658 4.192728 2.822313 2.528947 6.119150 3.987436 5.834456 4.780973 2.307100 1.506848 2.572638 3.520287 2.755456 3.039783 3.200075 4.230317 5.139786 5.324446 6.106491 5.067967 2.586391 0.000000 4.099604 5.469260 6.306703 6.016805 4.785344 3.689141 7.372233 3.534339 6.037486 6.911874 4.817560 2.323789 3.049689 3.428026 4.026974 2.834044 3.513273 3.130557 3.806792 4.516894 4.543454 3.372877 1.282750 2.898099 0.000000 4.752466 6.075034 7.046927 6.904010 5.745491 4.577175 8.077393 4.000518 6.490212 7.841810 5.859733 3.359884 4.003343 4.195784 5.037072 3.661553 4.355512 3.608226 4.049371 4.899727 4.610721 3.436684 2.054959 3.974420 1.108276 0.000000 4.786899 6.018963 6.310578 5.474493 4.104535 3.691867 7.376321 4.816413 6.913305 6.043627 3.541475 2.330583 3.067017 4.060783 3.399234 2.893578 2.811574 3.994203 4.582091 4.700919 5.622996 4.317088 2.898066 1.282922 2.611140 3.591549 0.000000 5.744658 6.903499 7.047909 6.077351 4.754483 4.577242 8.078572 5.856730 7.840692 6.493555 4.004717 3.366169 4.027132 5.072179 4.171238 3.744425 3.377917 4.857663 5.253101 5.194517 6.334144 4.929642 3.971729 2.054721 3.592428 4.470886 1.108289 0.000000 5.033416 6.394220 6.986201 6.395968 5.035317 4.239655 8.076598 4.717285 7.128014 7.130772 4.721899 2.642941 3.036367 3.795391 3.758056 2.349575 2.521651 3.000062 3.378569 3.737666 4.363420 2.910212 2.479332 2.475538 1.584661 2.370487 1.584202 2.373589 0.000000 6.204316 7.575789 8.185288 7.574962 6.203107 5.432832 9.276814 5.820593 8.280810 8.279385 5.819373 3.819436 3.917595 4.630227 4.587677 2.842152 2.725466 3.189642 3.027959 3.258695 4.012949 2.312528 3.574753 3.563232 2.477256 2.872614 2.466707 2.863038 1.215137 0.000000 C10H14B2N3O(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 0 199.74849999999995 AuxInfo=1/0/N:19,3,2,4,13,1,5,16,25,27,29,12,23,24,6,18/E:(3,4)(6,7)(9,10)(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.4,13.2,14.2/rA:30nC3C3C3C3C3NHHHHHB4CHHC3HOCHHHN2N2C3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s16;s18;s19;s19;s19;s12;s12;s23;s25;s24;s27;s25s27;s29;/rC:2.1434,-.972,.7636;3.4842,-1.3142,.6612;4.3049,-.5763,-.1895;3.7583,.4872,-.9048;2.409,.774,-.7539;1.6324,.0452,.0579;5.3639,-.8238,-.2889;1.4263,-1.4631,1.4262;3.8747,-2.1457,1.2484;4.3683,1.098,-1.5709;1.8939,1.6056,-1.2411;.0418,.3617,.152;-.7184,-.5633,-1.0224;-.511,-1.6307,-.8545;-.3378,-.2626,-2.012;-2.1711,-.3422,-.9487;-2.6728,.3957,-1.5899;-2.9132,-1.379,-.5622;-4.3102,-1.204,-.4981;-4.6909,-.7105,-1.4083;-4.7563,-2.2016,-.4097;-4.5793,-.5959,.3786;-.4407,-.1173,1.4931;-.1581,1.8114,-.2068;-1.6306,.2786,1.7632;-2.1016,-.0741,2.7024;-1.3378,2.2379,.0622;-1.5929,3.2823,-.2071;-2.3689,1.2583,.7601;-3.5689,1.4493,.7586; 1.2035768 0.3232912 0.3044149 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= 778 778 778 778 778 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -678.306111815509 -678.478337323186 -0.172225507677 -678.656555147494 -0.178217824308 -678.656803422667 -0.000248275173 -678.656843183958 -0.000039761291 -678.656852570414 -0.000009386457 -678.656853647363 -0.000001076948 -678.656853941415 -0.000000294052 -678.656854044113 -0.000000102698 -678.656854078238 -0.000000034126 -678.656854091825 -0.000000013587 -678.656854096026 -0.000000004201 -678.656854097182 -0.000000001156 -678.656854097767 -0.000000000585 -678.656854098028 -0.000000000261 -678.656854098100 -0.000000000072 -678.656854098104 -0.000000000004 -678.656854098 17 0.7568 6.750192986984e+02 -3.654626052958e+03 1.263655684515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571611522 LenY= 1570992940 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. 0.7568 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 B C H H C H O C H H H N N C H C H B H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 17 13 1 1 1 14 14 13 1 13 1 11 1 0.00010 -0.00035 0.00027 -0.00035 0.00016 -0.00348 -0.00007 -0.00005 0.00002 0.00002 -0.00003 0.01240 -0.01644 0.00118 0.00791 0.03243 0.00167 0.03263 -0.00321 0.00146 -0.00011 0.00271 0.00484 0.00530 -0.00693 0.00176 -0.00871 0.00090 0.00048 0.00092 0.11784 -0.39475 0.30021 -0.39682 0.17465 -1.12479 -0.29214 -0.20242 0.10888 0.10584 -0.12579 17.79176 -18.47670 5.28555 35.34112 36.45689 7.47139 -19.77769 -3.61260 6.50683 -0.49466 12.09596 1.56506 1.71250 -7.79216 7.86131 -9.79295 4.02347 0.69035 4.11037 0.04205 -0.14086 0.10712 -0.14159 0.06232 -0.40135 -0.10424 -0.07223 0.03885 0.03777 -0.04488 6.34854 -6.59294 1.88602 12.61059 13.00873 2.66598 -7.05717 -1.28907 2.32180 -0.17651 4.31614 0.55845 0.61106 -2.78044 2.80511 -3.49437 1.43567 0.24633 1.46668 0.03931 -0.13167 0.10014 -0.13236 0.05826 -0.37519 -0.09745 -0.06752 0.03632 0.03531 -0.04196 5.93469 -6.16316 1.76307 11.78853 12.16071 2.49219 -6.59713 -1.20503 2.17044 -0.16500 4.03478 0.52205 0.57123 -2.59918 2.62225 -3.26658 1.34208 0.23028 1.37107 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 0.000509 0.002144 -0.000949 0.002254 0.000717 0.004629 0.000941 0.001835 0.000811 0.000937 0.002543 -0.000406 0.016558 0.004928 0.005407 -0.312026 -0.024984 -0.381692 0.014602 0.008935 0.005737 0.008907 -0.019619 -0.025791 0.001046 -0.002843 0.007071 -0.001321 -0.076571 0.011004 -0.000351 -0.000766 -0.000278 -0.000815 -0.001015 -0.001447 -0.000481 -0.000570 -0.000345 -0.000470 -0.001466 -0.002555 -0.009830 -0.000436 -0.004804 -0.101471 0.014637 -0.146820 -0.004138 -0.004593 -0.001476 -0.004445 0.054365 -0.044765 0.001162 -0.002783 0.011430 0.004433 0.015770 -0.006083 -0.000158 -0.001378 0.001227 -0.001439 0.000298 -0.003181 -0.000460 -0.001265 -0.000466 -0.000467 -0.001076 0.002961 -0.006728 -0.004492 -0.000603 0.413497 0.010347 0.528512 -0.010464 -0.004342 -0.004261 -0.004462 -0.034746 0.070556 -0.002208 0.005626 -0.018501 -0.003112 0.060801 -0.004920 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 -0.000187 -0.000997 0.000677 -0.000450 0.000984 -0.001349 -0.000244 -0.002008 -0.000472 0.000091 0.001268 0.008434 -0.014271 -0.007133 -0.001449 -0.012366 -0.030082 0.029051 0.003002 0.001033 0.006004 0.002205 0.081494 0.049442 -0.010678 -0.001611 -0.005208 0.002105 -0.006585 -0.004481 0.001877 -0.000334 0.001156 -0.000777 0.000174 -0.001346 -0.000005 0.001479 0.000230 -0.000262 -0.001448 0.011079 -0.021155 -0.001554 -0.006562 -0.020690 0.015980 0.059971 0.000332 0.004371 -0.000978 -0.005518 0.054177 0.089741 -0.012448 0.000761 -0.012074 -0.001492 -0.007366 0.000907 0.003258 -0.001595 0.003412 -0.001491 0.003511 -0.004232 0.000180 -0.000734 -0.000105 -0.000037 -0.000284 0.010171 -0.002360 0.000382 -0.000654 0.391801 -0.007350 0.497216 -0.000339 0.000543 -0.000112 -0.000247 0.080980 0.077016 -0.020956 -0.001371 -0.015379 -0.000543 0.116630 0.010831 -0.3177 -0.6407 0.699 0.8577 -0.5084 -0.0762 0.4042 0.5753 0.7111 -0.004 5.0E-4 0.0035 -0.537 0.061 0.476 -0.191 0.022 0.17 -0.179 0.02 0.159 1 C 13 0.1788 0.6489 0.7396 0.2668 0.6915 -0.6713 0.947 -0.3173 0.0495 -0.0029 4.0E-4 0.0025 -0.384 0.053 0.33 -0.137 0.019 0.118 -0.128 0.018 0.11 2 C 13 0.1058 0.7625 -0.6382 0.9638 -0.2366 -0.123 0.2448 0.6021 0.7599 -0.003 -0.0013 0.0043 -0.408 -0.169 0.577 -0.146 -0.06 0.206 -0.136 -0.057 0.193 3 C 13 0.1728 0.6151 0.7693 -0.066 0.7865 -0.614 0.9827 -0.0553 -0.1765 -0.0028 4.0E-4 0.0024 -0.376 0.052 0.325 -0.134 0.019 0.116 -0.126 0.017 0.108 4 C 13 -0.1374 0.7712 -0.6216 0.9514 -0.0718 -0.2994 0.2755 0.6325 0.7239 -0.004 6.0E-4 0.0034 -0.539 0.079 0.461 -0.192 0.028 0.164 -0.18 0.026 0.154 5 C 13 0.1617 0.6266 0.7624 0.0635 0.7644 -0.6417 0.9848 -0.1521 -0.0838 -0.0069 0.002 0.005 -0.268 0.077 0.191 -0.096 0.027 0.068 -0.089 0.026 0.064 6 N 14 0.1129 0.7566 -0.644 0.1261 0.632 0.7646 0.9856 -0.1675 -0.0241 -7.0E-4 -3.0E-4 0.001 -0.358 -0.166 0.524 -0.128 -0.059 0.187 -0.119 -0.055 0.175 7 H 1 -0.4744 -0.2563 0.8422 0.3055 0.8493 0.4305 0.8256 -0.4615 0.3246 -0.0019 -0.0017 0.0035 -1.0 -0.888 1.888 -0.357 -0.317 0.674 -0.334 -0.296 0.63 8 H 1 0.1505 0.7446 0.6504 -0.3408 -0.5785 0.7411 0.928 -0.3332 0.1667 -5.0E-4 -5.0E-4 0.001 -0.284 -0.261 0.545 -0.101 -0.093 0.195 -0.095 -0.087 0.182 9 H 1 0.1382 0.3959 0.9078 -0.1303 0.9159 -0.3796 0.9818 0.0658 -0.1782 -5.0E-4 -5.0E-4 0.001 -0.279 -0.249 0.528 -0.1 -0.089 0.189 -0.093 -0.083 0.176 10 H 1 -0.3607 0.8674 -0.3428 0.1831 0.4263 0.8859 0.9145 0.2568 -0.3126 -0.0019 -0.0015 0.0034 -1.004 -0.807 1.811 -0.358 -0.288 0.646 -0.335 -0.269 0.604 11 H 1 0.0451 0.775 -0.6303 0.8269 -0.383 -0.4118 0.5605 0.5027 0.6581 -0.0103 -0.0098 0.0202 -1.77 -1.683 3.453 -0.632 -0.6 1.232 -0.59 -0.561 1.152 12 B 11 0.5149 0.5623 0.647 -0.0808 0.7833 -0.6164 0.8534 -0.2651 -0.4487 -0.0256 -0.0065 0.0321 -3.437 -0.872 4.309 -1.226 -0.311 1.538 -1.146 -0.291 1.437 13 C 13 0.5373 0.6954 0.4773 -0.1974 -0.4465 0.8727 0.82 -0.5631 -0.1026 -0.0057 -0.0043 0.01 -3.033 -2.314 5.347 -1.082 -0.826 1.908 -1.012 -0.772 1.783 14 H 1 0.412 0.7113 0.5695 -0.346 0.7003 -0.6244 0.843 -0.0602 -0.5346 -0.0062 -0.0035 0.0097 -3.29 -1.87 5.16 -1.174 -0.667 1.841 -1.097 -0.624 1.721 15 H 1 0.6767 0.6561 -0.3342 0.7358 -0.5868 0.338 -0.0257 0.4746 0.8798 -0.3138 -0.3117 0.6255 -42.109 -41.823 83.932 -15.025 -14.923 29.949 -14.046 -13.951 27.997 16 C 13 0.8796 0.4304 -0.2027 -0.0496 0.5068 0.8606 -0.4731 0.747 -0.4671 -0.0434 0.0051 0.0383 -23.148 2.72 20.428 -8.26 0.971 7.289 -7.721 0.907 6.814 17 H 1 0.0954 0.8772 -0.4706 0.9938 -0.1107 -0.005 0.0565 0.4672 0.8823 -0.4104 -0.3852 0.7956 29.698 27.875 -57.572 10.597 9.946 -20.543 9.906 9.298 -19.204 18 O 17 -0.0207 0.0631 0.9978 -0.1532 0.986 -0.0655 0.988 0.1542 0.0108 -0.0105 -0.0046 0.0151 -1.408 -0.615 2.023 -0.502 -0.219 0.722 -0.47 -0.205 0.675 19 C 13 -0.2657 -0.213 0.9402 -0.1331 0.9741 0.183 0.9548 0.0765 0.2872 -0.0057 -0.0046 0.0103 -3.042 -2.472 5.513 -1.085 -0.882 1.967 -1.015 -0.824 1.839 20 H 1 -0.4635 0.7601 -0.4554 -0.1719 0.4271 0.8877 0.8693 0.4898 -0.0673 -0.0051 -0.0041 0.0092 -2.705 -2.201 4.906 -0.965 -0.785 1.751 -0.902 -0.734 1.637 21 H 1 0.3568 -0.2643 0.896 -0.0351 0.9547 0.2955 0.9335 0.1369 -0.3313 -0.0066 -0.0046 0.0112 -3.514 -2.456 5.97 -1.254 -0.876 2.13 -1.172 -0.819 1.991 22 H 1 -0.3447 -0.3136 0.8848 0.8035 -0.5859 0.1053 0.4854 0.7472 0.4539 -0.0846 -0.0719 0.1565 -3.261 -2.775 6.036 -1.164 -0.99 2.154 -1.088 -0.926 2.013 23 N 14 -0.5172 0.8473 -0.1204 0.7124 0.3483 -0.6093 0.4744 0.4009 0.7837 -0.0859 -0.0784 0.1643 -3.313 -3.023 6.336 -1.182 -1.079 2.261 -1.105 -1.008 2.113 24 N 14 0.4651 0.5963 0.6543 0.8841 -0.3508 -0.3087 0.0454 0.722 -0.6904 -0.0302 0.0096 0.0205 -4.047 1.292 2.755 -1.444 0.461 0.983 -1.35 0.431 0.919 25 C 13 0.6983 0.7144 0.0445 0.7063 -0.6775 -0.2053 0.1165 -0.1748 0.9777 -0.0044 -0.0015 0.006 -2.37 -0.81 3.181 -0.846 -0.289 1.135 -0.791 -0.27 1.061 26 H 1 0.3367 0.3669 0.8672 0.9415 -0.1167 -0.3162 -0.0148 0.9229 -0.3847 -0.0297 0.0118 0.0179 -3.985 1.58 2.405 -1.422 0.564 0.858 -1.329 0.527 0.802 27 C 13 0.5311 -0.0782 0.8437 0.7813 -0.3401 -0.5234 0.3279 0.9371 -0.1195 -0.004 -0.0012 0.0052 -2.135 -0.66 2.795 -0.762 -0.236 0.997 -0.712 -0.22 0.932 28 H 1 0.1087 0.7695 -0.6293 0.9932 -0.0573 0.1016 -0.0421 0.6361 0.7705 -0.0805 -0.0769 0.1575 -13.79 -13.174 26.964 -4.921 -4.701 9.621 -4.6 -4.394 8.994 29 B 11 PT7044.300S 2024-06-26T19:11:07.000 -19.30092 -14.50611 -14.37107 -14.36828 -10.36096 -10.35661 -10.35626 -10.34245 -10.33930 -10.32912 -10.32896 -10.26741 -10.26674 -10.25706 -6.81782 -6.80327 -1.19392 -1.10391 -0.97141 -0.94240 -0.92712 -0.89899 -0.87062 -0.78769 -0.76839 -0.76145 -0.71383 -0.67905 -0.65130 -0.63258 -0.61303 -0.60621 -0.60234 -0.58558 -0.57384 -0.56452 -0.54775 -0.54748 -0.53774 -0.49353 -0.48256 -0.48095 -0.47777 -0.46546 -0.44918 -0.44641 -0.43822 -0.43072 -0.42261 -0.41070 -0.40143 -0.37458 -0.34686 -0.33557 -0.30261 -0.25843 -0.25526 -0.00581 0.02090 0.04989 0.09891 0.10999 0.12140 0.13679 0.14147 0.14516 0.15260 0.15757 0.16215 0.16703 0.17050 0.17445 0.18205 0.18633 0.18751 0.19966 0.20485 0.21128 0.21379 0.22733 0.23907 0.24315 0.25046 0.26122 0.27209 0.27464 0.27603 0.28344 0.29022 0.29218 0.30283 0.30489 0.30790 0.31122 0.31794 0.32645 0.33271 0.34365 0.35376 0.36033 0.36748 0.37268 0.37709 0.38261 0.39386 0.39778 0.40091 0.41045 0.41446 0.41531 0.42256 0.42654 0.43736 0.44011 0.44800 0.45281 0.45712 0.46208 0.46504 0.46980 0.47479 0.48127 0.48715 0.49018 0.50119 0.50453 0.50687 0.51082 0.51564 0.51913 0.52911 0.53476 0.53931 0.54561 0.54794 0.55037 0.55343 0.55948 0.56500 0.57130 0.57556 0.57788 0.59108 0.59663 0.60244 0.60978 0.61793 0.62404 0.64241 0.65426 0.66497 0.67109 0.68067 0.68315 0.69835 0.70461 0.70497 0.71622 0.71869 0.72390 0.73742 0.74084 0.74648 0.75411 0.76173 0.77018 0.77045 0.77460 0.78196 0.79968 0.80307 0.81985 0.82452 0.83449 0.85242 0.85702 0.86065 0.86604 0.86894 0.87348 0.88487 0.89141 0.89520 0.90561 0.91734 0.92284 0.92508 0.94405 0.94699 0.96187 0.96946 0.97524 0.97963 0.98972 1.00273 1.01400 1.02210 1.02938 1.03210 1.04290 1.04703 1.05084 1.06336 1.06934 1.07646 1.09089 1.10485 1.11193 1.11637 1.12493 1.13117 1.14177 1.14912 1.15775 1.16135 1.16254 1.17350 1.18168 1.18915 1.19118 1.20038 1.20806 1.21431 1.22542 1.23233 1.23592 1.24265 1.26203 1.26616 1.27901 1.28230 1.28776 1.30687 1.31627 1.32397 1.33752 1.33921 1.34900 1.35652 1.36254 1.36875 1.37962 1.39358 1.40379 1.41002 1.41092 1.42280 1.43275 1.43386 1.44381 1.45410 1.46398 1.47057 1.47422 1.48113 1.49406 1.50325 1.50481 1.50919 1.52088 1.53103 1.53665 1.54132 1.54333 1.55504 1.56381 1.57467 1.58065 1.58717 1.60141 1.60511 1.61533 1.61783 1.64453 1.64554 1.65967 1.66937 1.67817 1.68497 1.68789 1.69821 1.70934 1.71578 1.73688 1.74112 1.75210 1.75537 1.76032 1.76679 1.78732 1.79163 1.79625 1.81417 1.82662 1.83465 1.84219 1.85264 1.85869 1.86672 1.87980 1.90380 1.91480 1.92267 1.93721 1.95029 1.95447 1.96401 1.97343 1.98439 1.99122 2.00242 2.01218 2.02278 2.03925 2.06822 2.07470 2.07880 2.08943 2.10781 2.11525 2.12618 2.14512 2.16840 2.16936 2.18908 2.20704 2.21305 2.23033 2.24212 2.25778 2.27507 2.29004 2.30723 2.31498 2.33119 2.34241 2.34326 2.36839 2.38167 2.39826 2.40540 2.41639 2.43236 2.43952 2.44224 2.45205 2.47231 2.48261 2.48787 2.49747 2.50906 2.51133 2.52491 2.53483 2.55571 2.55911 2.58564 2.59328 2.61302 2.63305 2.65229 2.65715 2.66928 2.68483 2.69873 2.70064 2.71413 2.72244 2.73128 2.74705 2.75339 2.76409 2.77253 2.78523 2.79999 2.81859 2.82407 2.83689 2.84618 2.86310 2.86763 2.87477 2.88072 2.88368 2.89484 2.90738 2.92238 2.92504 2.93094 2.94231 2.96831 2.97948 2.98244 2.98959 2.99703 3.00868 3.01373 3.02622 3.03910 3.04225 3.05233 3.05920 3.07617 3.08313 3.09135 3.09954 3.10210 3.11152 3.12325 3.13652 3.14645 3.15127 3.16514 3.17401 3.18309 3.18521 3.19242 3.20024 3.20902 3.21881 3.22514 3.23650 3.24674 3.25203 3.25523 3.26594 3.26906 3.28623 3.29024 3.30300 3.31167 3.32884 3.33074 3.33899 3.34936 3.35242 3.35727 3.36536 3.37084 3.38066 3.38822 3.39206 3.39875 3.41163 3.41758 3.42753 3.44779 3.45916 3.46264 3.46802 3.48305 3.48755 3.49753 3.51212 3.51724 3.52310 3.53315 3.54770 3.55125 3.55382 3.55884 3.57190 3.57812 3.58604 3.59708 3.60486 3.61995 3.62495 3.62785 3.63559 3.64706 3.65906 3.66004 3.67527 3.69160 3.69790 3.70300 3.70643 3.71802 3.72354 3.73267 3.74215 3.74665 3.74795 3.75433 3.77631 3.78225 3.79331 3.80852 3.81222 3.81780 3.82257 3.83332 3.83542 3.86040 3.86806 3.87502 3.88247 3.89255 3.89297 3.89820 3.90694 3.91015 3.91464 3.93926 3.94508 3.95890 3.96556 3.97918 3.99021 3.99951 4.01276 4.01593 4.01961 4.03409 4.04094 4.05265 4.06822 4.07591 4.08142 4.08784 4.11000 4.11637 4.13552 4.14112 4.16364 4.17201 4.17677 4.18886 4.20229 4.20833 4.22027 4.22581 4.22734 4.22991 4.25072 4.25704 4.26245 4.29255 4.30569 4.32105 4.32225 4.34234 4.34845 4.35338 4.36300 4.36515 4.36938 4.37419 4.38708 4.39873 4.40800 4.41964 4.42988 4.43712 4.44058 4.44555 4.46488 4.49204 4.50594 4.52205 4.53733 4.54319 4.56834 4.58241 4.60406 4.62019 4.62969 4.63773 4.64238 4.64793 4.67925 4.69599 4.70630 4.70799 4.72825 4.74643 4.76613 4.77156 4.77790 4.78471 4.81225 4.82123 4.82578 4.83714 4.88313 4.89630 4.91603 4.93038 4.94013 4.95077 4.98287 4.98938 4.99783 4.99940 5.01055 5.02627 5.04145 5.06333 5.07721 5.08416 5.09717 5.09985 5.10689 5.11775 5.13887 5.14394 5.17921 5.19432 5.19813 5.20817 5.21875 5.22943 5.23537 5.23864 5.24141 5.24366 5.26364 5.27367 5.30023 5.32358 5.33568 5.34445 5.35913 5.36069 5.37115 5.39543 5.39754 5.42593 5.43628 5.44725 5.45925 5.46024 5.49655 5.51051 5.51460 5.53132 5.54011 5.54538 5.56119 5.57449 5.59068 5.59721 5.62242 5.65522 5.67205 5.69866 5.71254 5.74400 5.75493 5.75912 5.77812 5.78617 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-678.6568541 S2=0.756774 S2-1=0. S2A=0.750039 RMSD=7.405e-09 Dipole=-1.6620506,-0.5986811,1.0414747 Quadrupole=15.7596537,-7.5921181,-8.1675356,-3.831886,5.3036913,1.7248435 PG=C01 [X(C10H14B2N3O1)] 0 -3.271940724 -0.9511350945 -0.6767270657 0 -4.655321927 -1.0575151571 -0.6888079505 0 -5.4150004213 -0.0308809888 -0.131444297 0 -4.7648410835 1.0746189891 0.4132168323 0 -3.3779278737 1.115335559 0.3911163736 0 -2.6637637374 0.1128873807 -0.1364603421 0 -6.5055260382 -0.0886742229 -0.1278852913 0 -2.5892465924 -1.6818937757 -1.1177476127 0 -5.1247660283 -1.9337278278 -1.1367505606 0 -5.3218983226 1.9053485808 0.8472368059 0 -2.7764696645 1.95023624 0.7591328541 0 -1.0410515654 0.1592279272 -0.0768674916 0 -0.5760991859 -0.5749701389 1.3575069285 0 -0.9494918669 -1.6094432433 1.3899411804 0 -0.995285926 -0.0026570057 2.2008926878 0 0.8927937143 -0.5951707572 1.4379701026 0 1.4492998009 0.1868102943 1.9728957151 0 1.4765848672 -1.7914793003 1.3819314161 0 2.8819672884 -1.8455901873 1.4737188731 0 3.2501670968 -1.219191758 2.3038250083 0 3.152948483 -2.8919178338 1.6576924318 0 3.3398129088 -1.5011611642 0.5342826629 0 -0.5181142481 -0.6801400688 -1.2094559918 0 -0.6270964736 1.6063408775 -0.005485018 0 0.7436744981 -0.5381228472 -1.3915734401 0 1.2372107211 -1.1623598169 -2.1629524692 0 0.6299744798 1.7795668881 -0.1943100913 0 1.0358684762 2.8079752493 -0.1172933676 0 1.5380171462 0.5241314408 -0.524516567 0 2.7466751284 0.5296896215 -0.3993214059