Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 6-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 58 59 251 (5D, 7F) def2SVP 69 69 C1[X(C7H13BBrN2O)] C1[X(C7H13BBrN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 218.80270000000002 0 2 AuxInfo=1/0/N:8,21,16,18,3,1,2,13,7,4,12,20/CRV:4.3,5.3,6.3,7.3,8.4/rA:25nC3C3C3NHHBrCHHHNB4HHCHC3HOCHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;s16;s16;s18;s18;s20;s21;s21;s21;s16;/rC:.8854,.5967,-.0139;-.1443,-.3509,.0072;.4127,-1.6154,.006;1.7766,-1.4498,-.0867;2.4636,-2.0918,.2883;-.0457,-2.5989,.0019;-1.9737,.0265,.0068;.8472,2.0775,-.0186;-.1946,2.4215,-.0466;1.3303,2.4964,.8801;1.3776,2.4895,-.893;2.0935,-.1032,-.0127;3.4274,.3741,.0414;4.1373,-.3769,-.5284;3.4863,1.4358,-.4701;3.9049,.4949,1.6161;3.3388,1.2885,2.0572;5.207,.7171,1.9191;5.9325,.8153,1.1388;5.6128,.8205,3.2864;7.0252,1.035,3.3503;7.2724,1.9389,2.8338;7.328,1.1146,4.3734;7.532,.2119,2.8914;3.6186,-.4139,2.103; /usr/local/CompChem/Gaussian/g16/g16 Output=55_p_OMe.log chk=55_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 12 12 12 14 1 1 79 12 1 1 1 14 11 1 1 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 3 0 1 1 1 2 3 1 1 0 1 0 1 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 8 8 8 12 13 13 13 16 16 16 18 18 20 21 21 21 2 8 12 3 7 4 6 5 12 9 10 11 13 14 15 16 17 18 25 19 20 21 22 23 24 1.3995 1.4814 1.3962 1.3817 1.8679 1.377 1.0851 1.0123 1.3853 1.0975 1.103 1.1026 1.4178 1.18 1.18 1.65 1.07 1.3552 1.07 1.07 1.43 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 8 1 1 3 2 2 4 3 3 5 1 1 1 9 9 10 1 1 4 12 12 12 14 14 15 13 13 13 17 17 18 16 16 19 18 20 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 20 21 21 21 21 21 21 8 12 12 3 7 7 4 6 6 5 12 12 9 10 11 10 11 11 4 13 13 14 15 16 15 16 16 17 18 25 18 25 25 19 20 20 21 22 23 24 23 24 24 131.1407 107.2921 121.562 108.8437 125.7177 125.4306 106.814 131.2366 121.8143 124.8133 109.87 116.1993 109.7455 111.4567 111.3212 108.5148 108.6184 107.0788 106.8137 130.1964 122.9888 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 107.1347 120.2269 107.1347 107.1347 107.5061 107.1347 120.2269 119.8865 119.8865 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 2 2 2 12 12 12 2 2 8 8 1 1 7 7 2 2 6 6 3 3 5 5 1 1 1 4 4 4 12 12 12 14 14 14 15 15 15 13 13 17 17 25 25 16 19 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 20 20 20 2 2 2 2 8 8 8 8 8 8 12 12 12 12 3 3 3 3 4 4 4 4 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 21 21 21 3 7 3 7 9 10 11 9 10 11 4 13 4 13 4 6 4 6 5 12 5 12 1 13 1 13 14 15 16 14 15 16 17 18 25 17 18 25 17 18 25 19 20 19 20 19 20 21 21 22 23 24 -179.8281 1.1546 -0.6663 -179.6837 -2.484 117.7539 -122.7642 178.4554 -61.3068 58.1751 4.1343 -176.2577 -176.6065 3.0014 -3.0909 -178.8175 175.93 0.2034 151.1786 5.7835 -32.6023 -177.9974 -6.2021 174.1549 -154.893 25.464 -150.0495 -30.0495 89.9505 29.5031 149.5031 -90.4969 -68.4718 169.0861 46.6441 171.5282 49.0861 -73.3559 51.5282 -70.9139 166.6441 0.0 180.0 -122.4421 57.5579 122.4421 -57.5579 179.1861 -0.8139 59.8692 179.8692 -60.1308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 265 A 251 A 446 265 933.4406735508 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 34 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00131 0.00242 0.00380 0.00772 0.00948 0.01353 0.01625 0.01664 0.01955 0.02145 0.02242 0.03322 0.04105 0.04329 0.04446 0.05063 0.05258 0.07502 0.07554 0.09318 0.09673 0.10104 0.10362 0.12357 0.12738 0.14730 0.15176 0.15799 0.15981 0.16003 0.16037 0.16077 0.16533 0.16620 0.17768 0.19755 0.20016 0.21082 0.22188 0.22793 0.24280 0.24821 0.25126 0.25296 0.25823 0.26329 0.26406 0.26859 0.33446 0.33541 0.34028 0.34486 0.35393 0.36274 0.37032 0.37171 0.37231 0.37283 0.37464 0.40970 0.41670 0.43514 0.44707 0.45973 0.47378 0.48801 0.50581 0.52208 -2.07461158e-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 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 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 2.67191 2.80924 2.51771 2.61350 3.52120 2.53738 2.05227 1.91840 2.51579 2.07463 2.07921 2.07447 3.03230 2.33218 2.32136 3.07232 2.10653 2.80026 2.09184 2.08018 2.57306 2.64064 2.09182 2.07554 2.08838 2.26222 1.88105 2.13987 1.85761 2.21066 2.21491 1.85117 2.29506 2.13694 2.28508 1.94916 2.04858 1.92399 1.92699 1.91875 1.88920 1.91928 1.88503 1.88577 2.30995 2.08651 1.79370 1.85306 1.89573 1.94274 1.98173 1.98168 1.92807 1.94896 1.94276 1.91335 1.83249 1.89436 2.10865 2.03349 2.01711 2.01580 1.94816 1.88259 1.94870 1.89549 1.88716 1.90069 -3.13092 0.01372 0.00041 -3.13814 -0.51815 1.56836 -2.63679 2.63505 -1.56163 0.51640 -0.00307 -3.09611 3.12914 0.03609 0.00236 -3.13303 3.14090 0.00550 -3.11554 -0.00443 0.02055 3.13166 0.00478 3.10514 3.12044 -0.06239 -2.91415 -0.87239 1.26472 0.28051 2.32226 -1.82381 -0.97712 -3.11136 1.05156 -2.96078 1.18816 -0.93210 1.07998 -1.05427 3.10866 0.69437 -2.98432 -1.44830 1.15620 2.84241 -0.83628 -3.12583 -0.49302 1.04386 3.12479 -1.07075 -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 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00023 0.00024 0.00022 0.00023 0.00025 0.00023 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 -0.00005 0.00002 0.00000 0.00007 0.00007 0.00007 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00006 0.00001 0.00003 -0.00003 -0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00006 0.00006 -0.00002 -0.00002 -0.00021 -0.00022 -0.00023 -0.00012 -0.00013 -0.00013 0.00000 0.00016 -0.00007 0.00009 0.00003 -0.00001 0.00003 -0.00001 0.00020 -0.00003 0.00023 0.00000 0.00002 -0.00012 -0.00018 -0.00032 0.00036 0.00039 0.00034 0.00053 0.00056 0.00051 -0.00004 -0.00001 -0.00005 -0.00005 -0.00002 -0.00006 -0.00007 -0.00003 -0.00008 -0.00027 -0.00046 -0.00023 -0.00042 -0.00024 -0.00043 0.00007 -0.00010 0.00022 0.00022 0.00021 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00003 0.00003 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00003 0.00003 -0.00007 0.00001 0.00004 -0.00003 -0.00005 0.00005 -0.00001 -0.00003 0.00002 0.00002 -0.00000 -0.00006 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00004 0.00001 0.00007 0.00007 -0.00001 -0.00002 0.00002 0.00002 -0.00000 0.00012 0.00011 0.00009 -0.00000 0.00016 -0.00008 0.00008 0.00002 -0.00001 0.00003 -0.00001 0.00023 -0.00003 0.00026 0.00001 0.00002 -0.00012 -0.00020 -0.00034 0.00038 0.00042 0.00036 0.00056 0.00059 0.00054 -0.00005 -0.00001 -0.00007 -0.00006 -0.00002 -0.00008 -0.00008 -0.00004 -0.00010 -0.00030 -0.00051 -0.00025 -0.00047 -0.00026 -0.00048 0.00009 -0.00010 0.00030 0.00029 0.00028 2.67190 2.80923 2.51771 2.61350 3.52121 2.53737 2.05227 1.91840 2.51579 2.07463 2.07921 2.07447 3.03228 2.33218 2.32135 3.07235 2.10653 2.80028 2.09184 2.08019 2.57306 2.64068 2.09181 2.07554 2.08838 2.26225 1.88105 2.13984 1.85761 2.21068 2.21490 1.85117 2.29506 2.13694 2.28505 1.94916 2.04860 1.92402 1.92697 1.91875 1.88919 1.91928 1.88503 1.88578 2.30994 2.08651 1.79373 1.85309 1.89565 1.94275 1.98176 1.98165 1.92803 1.94901 1.94275 1.91332 1.83250 1.89439 2.10864 2.03343 2.01707 2.01580 1.94813 1.88257 1.94868 1.89551 1.88719 1.90069 -3.13085 0.01379 0.00040 -3.13815 -0.51813 1.56837 -2.63679 2.63516 -1.56152 0.51650 -0.00307 -3.09595 3.12906 0.03618 0.00238 -3.13305 3.14092 0.00549 -3.11531 -0.00446 0.02082 3.13166 0.00480 3.10502 3.12024 -0.06273 -2.91376 -0.87198 1.26508 0.28107 2.32285 -1.82327 -0.97717 -3.11137 1.05150 -2.96084 1.18814 -0.93217 1.07990 -1.05431 3.10856 0.69407 -2.98483 -1.44855 1.15573 2.84214 -0.83676 -3.12573 -0.49312 1.04416 3.12508 -1.07047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001222 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.037308e-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 1 1 1 2 2 3 3 4 4 8 8 8 12 13 13 13 16 16 16 18 18 20 21 21 21 2 8 12 3 7 4 6 5 12 9 10 11 13 14 15 16 17 18 25 19 20 21 22 23 24 1.4139 1.4866 1.3323 1.383 1.8633 1.3427 1.086 1.0152 1.3313 1.0978 1.1003 1.0978 1.6046 1.2341 1.2284 1.6258 1.1147 1.4818 1.107 1.1008 1.3616 1.3974 1.1069 1.0983 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 3 2 2 4 3 3 5 1 1 1 9 9 10 1 1 4 12 12 12 14 14 15 13 13 13 17 17 18 16 16 19 18 20 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 20 21 21 21 21 21 21 8 12 12 3 7 7 4 6 6 5 12 12 9 10 11 10 11 11 4 13 13 14 15 16 15 16 16 17 18 25 18 25 25 19 20 20 21 22 23 24 23 24 24 129.6156 107.7765 122.6053 106.4331 126.6615 126.9051 106.0641 131.497 122.4379 130.9252 111.6788 117.3749 110.2365 110.4086 109.9361 108.2431 109.9665 108.0045 108.0468 132.3507 119.548 102.7713 106.1724 108.617 111.311 113.5445 113.5417 110.4704 111.6673 111.312 109.6271 104.9937 108.539 120.8165 116.5103 115.5716 115.497 111.6211 107.8645 111.6524 108.6036 108.1261 108.9012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 12 2 2 2 12 12 12 2 2 8 8 1 1 7 7 2 2 6 6 3 3 5 5 1 1 1 4 4 4 12 12 12 14 14 14 15 15 15 13 13 17 17 25 25 16 19 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 20 20 2 2 2 2 8 8 8 8 8 8 12 12 12 12 3 3 3 3 4 4 4 4 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 21 21 3 7 3 7 9 10 11 9 10 11 4 13 4 13 4 6 4 6 5 12 5 12 1 13 1 13 14 15 16 14 15 16 17 18 25 17 18 25 17 18 25 19 20 19 20 19 20 21 21 22 23 -179.3884 0.7861 0.0234 -179.8021 -29.6878 89.8602 -151.0771 150.977 -89.475 29.5878 -0.1756 -177.3942 179.2865 2.068 0.1351 -179.5097 179.9601 0.3153 -178.5071 -0.254 1.1777 179.4308 0.2741 177.9114 178.7878 -3.5748 -166.9683 -49.9845 72.4632 16.0719 133.0557 -104.4966 -55.9848 -178.2679 60.2502 -169.6403 68.0766 -53.4052 61.878 -60.4051 178.1131 39.7844 -170.9889 -82.9813 66.2454 162.8579 -47.9154 -179.0967 -28.2482 59.8088 179.0374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.447619 4.749601 3.491969 0.000000 2.131722 2.821209 4.088066 4.256131 5.189657 5.049254 3.109246 1.097848 0.000000 2.135714 3.150752 4.204176 4.082306 4.915933 5.225003 3.863365 1.100272 1.781054 0.000000 2.127885 3.442396 4.316395 3.904334 4.619438 5.391981 4.480288 1.097763 1.798171 1.778299 0.000000 1.332317 2.219113 2.212674 1.331300 2.011418 3.237340 4.029947 2.473760 3.319774 3.000086 2.638273 0.000000 2.688922 3.808279 3.720747 2.540504 2.637124 4.656556 5.573159 3.215328 4.213968 3.575294 2.851505 1.604624 0.000000 3.525314 4.365547 3.886105 2.555792 2.174337 4.626908 6.214638 4.320499 5.256059 4.744624 3.990080 2.230125 1.234138 0.000000 2.992929 4.255682 4.411184 3.372855 3.573563 5.395360 5.870682 3.089180 3.964156 3.624763 2.353251 2.276368 1.228412 2.033232 0.000000 3.399508 4.530814 4.564045 3.512538 3.617710 5.481177 6.154872 3.614564 4.711919 3.465589 3.368267 2.623684 1.625800 2.401943 2.397418 0.000000 3.156544 4.354926 4.704741 3.894977 4.253478 5.688911 5.755398 2.996223 4.066721 2.590431 2.851773 2.831358 2.270127 3.314899 2.744395 1.114729 0.000000 4.775825 5.970581 5.961392 4.810517 4.729273 6.850510 7.597138 4.795895 5.869061 4.622275 4.303929 3.950376 2.572560 3.019959 2.954230 1.481833 2.132639 0.000000 5.130792 6.420967 6.482469 5.306338 5.233068 7.413085 8.033711 4.986628 5.994292 4.948716 4.275283 4.341052 2.825381 3.259595 2.750980 2.253625 2.758781 1.100784 0.000000 5.761404 6.893308 6.901604 5.825525 5.736859 7.746549 8.424749 5.702729 6.768670 5.298734 5.318185 5.038488 3.826144 4.238278 4.278569 2.418884 2.761845 1.361603 2.087965 0.000000 7.026263 8.207450 8.193582 7.054167 6.879323 9.033015 9.759047 6.885141 7.926519 6.515810 6.366644 6.261549 4.897282 5.171262 5.161205 3.685370 4.048153 2.333378 2.513049 1.397367 0.000000 7.188142 8.466943 8.581568 7.451998 7.354419 9.490390 9.966348 6.852947 7.834777 6.520740 6.205913 6.517285 5.102998 5.496752 5.103701 4.037002 4.254793 2.648769 2.395817 2.077943 1.106943 0.000000 7.762098 8.893861 8.896713 7.817144 7.658491 9.707579 10.373761 7.592845 8.624236 7.096641 7.161210 7.062773 5.803714 6.102925 6.144046 4.443704 4.680774 3.249110 3.563763 2.024991 1.098327 1.790910 0.000000 7.413501 8.550008 8.376118 7.153295 6.827660 9.152160 10.207824 7.435464 8.496460 7.188609 6.881586 6.489883 5.039219 5.050776 5.338235 4.053432 4.656910 2.659518 2.742387 2.076903 1.105125 1.791030 1.792765 0.000000 3.696503 4.562164 4.394486 3.401049 3.399108 5.178424 6.181017 4.183048 5.259847 3.933770 4.179013 2.876303 2.275249 2.703407 3.316236 1.106956 1.762514 2.112881 3.104902 2.614025 3.951341 4.552959 4.537555 4.251257 0.000000 C7H13BBrN2O(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 0 218.80270000000002 AuxInfo=1/0/N:8,21,16,18,3,1,2,13,7,4,12,20/CRV:4.3,5.3,6.3,7.3,8.4/rA:25nC3C3C3NHHBrCHHHNB4HHCHC3HOCHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;s16;s16;s18;s18;s20;s21;s21;s21;s16;/rC:-.7363,-.1653,.4951;-1.927,.3827,-.035;-1.6578,1.7111,-.3099;-.3776,1.9113,.0422;.1953,2.749,.0185;-2.2807,2.5023,-.7167;-3.5399,-.5109,-.3035;-.4513,-1.5517,.9498;-1.3677,-2.0233,1.3279;-.0708,-2.1588,.1148;.3149,-1.5377,1.7359;.1787,.8026,.5254;1.7238,.8163,.9581;1.9751,2.0222,1.0344;1.7749,.2789,2.0616;2.5887,.0435,-.1812;2.1955,-.988,-.3362;4.0263,-.0197,.1724;4.3444,-.2096,1.2089;4.8704,-.4751,-.7942;6.2182,-.5445,-.4318;6.374,-1.2184,.4325;6.7779,-.9403,-1.29;6.6216,.4502,-.1692;2.4899,.5387,-1.1662; 1.9519407 0.2058952 0.1955174 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= 263 263 263 263 263 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 25 MxSgA2= 25. 1 0.7541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C N H H Br C H H H N B H H C H C H O C H H H H 13 13 13 14 1 1 79 13 1 1 1 14 11 1 1 13 1 13 1 17 13 1 1 1 1 0.00020 0.00010 -0.00006 0.00224 -0.00002 0.00000 0.00011 0.00102 0.00002 -0.00001 -0.00002 -0.00210 0.00047 -0.00013 -0.00013 -0.04112 0.02473 0.17246 -0.01368 0.05435 -0.00347 0.00100 -0.00051 0.00096 0.02514 0.22701 0.10685 -0.06405 0.72299 -0.08068 0.01433 0.11972 1.14608 0.07490 -0.03010 -0.07929 -0.67754 0.67115 -0.56249 -0.57878 -46.22192 110.55132 193.88086 -61.15657 -32.94451 -3.89805 4.47431 -2.25757 4.26875 112.38507 0.08100 0.03813 -0.02286 0.25798 -0.02879 0.00511 0.04272 0.40895 0.02673 -0.01074 -0.02829 -0.24176 0.23948 -0.20071 -0.20652 -16.49313 39.44746 69.18151 -21.82219 -11.75542 -1.39092 1.59655 -0.80556 1.52320 40.10179 0.07572 0.03564 -0.02137 0.24116 -0.02691 0.00478 0.03994 0.38229 0.02498 -0.01004 -0.02645 -0.22600 0.22387 -0.18763 -0.19306 -15.41797 36.87595 64.67169 -20.39964 -10.98911 -1.30025 1.49247 -0.75305 1.42390 37.48762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0.003079 0.001422 0.001516 0.003183 0.001841 0.000862 0.000312 0.002322 0.001178 0.002662 0.001215 0.003279 0.006659 0.001648 0.002997 0.027624 0.013409 -0.527148 -0.050379 -0.270749 0.014457 0.011854 0.007501 0.012944 0.011625 -0.001272 -0.000961 -0.000514 -0.001280 0.000241 -0.000284 -0.000653 -0.001337 -0.000461 -0.000707 -0.000829 -0.002316 -0.004353 -0.002176 -0.004187 -0.008230 -0.004580 0.965972 0.002971 0.545036 -0.007277 -0.005388 -0.004012 -0.006046 -0.007642 -0.001806 -0.000461 -0.001001 -0.001903 -0.002082 -0.000578 0.000341 -0.000986 -0.000717 -0.001954 -0.000386 -0.000962 -0.002306 0.000528 0.001190 -0.019394 -0.008830 -0.438825 0.047408 -0.274287 -0.007180 -0.006467 -0.003490 -0.006898 -0.003982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0.000165 -0.000222 -0.000701 -0.002280 -0.002736 -0.000626 -0.000054 0.000804 0.000767 0.002417 0.000914 -0.001231 -0.002011 -0.003938 0.000993 -0.000405 0.009169 0.082553 0.015069 0.041754 -0.002112 -0.006347 -0.001709 0.004984 -0.007049 -0.000654 -0.000259 0.000212 -0.001605 -0.000556 0.000105 0.000454 -0.001655 -0.000305 -0.001021 -0.001207 -0.002816 -0.006531 -0.005849 -0.006048 0.006188 0.007035 -0.011495 0.050854 0.016725 -0.003389 0.001860 -0.004791 -0.001009 0.010449 -0.000226 0.000065 0.000008 0.000657 0.000352 -0.000040 0.000198 -0.000067 -0.000094 -0.000408 -0.000496 0.000574 0.001162 0.003638 -0.000786 -0.001941 0.003967 -0.359304 0.007927 -0.206499 0.000257 -0.000753 0.000395 0.000246 -0.005018 0.1142 0.2876 0.9509 -0.0794 0.9568 -0.2799 0.9903 0.0435 -0.1321 -0.002 -0.0012 0.0032 -0.262 -0.164 0.426 -0.094 -0.058 0.152 -0.087 -0.055 0.142 1 C 13 0.0828 0.9931 -0.0827 0.1418 0.0704 0.9874 0.9864 -0.0935 -0.135 -0.001 -5.0E-4 0.0015 -0.132 -0.066 0.198 -0.047 -0.024 0.071 -0.044 -0.022 0.066 2 C 13 -0.1355 -0.1991 0.9706 0.2716 0.9346 0.2296 0.9528 -0.2947 0.0725 -0.001 -7.0E-4 0.0017 -0.139 -0.096 0.235 -0.049 -0.034 0.084 -0.046 -0.032 0.078 3 C 13 0.2835 0.0152 0.9589 0.3547 0.9273 -0.1195 0.891 -0.374 -0.2575 -0.0024 -0.0022 0.0046 -0.091 -0.086 0.178 -0.033 -0.031 0.063 -0.03 -0.029 0.059 4 N 14 0.1724 0.0522 0.9836 0.5801 0.8017 -0.1442 0.7961 -0.5955 -0.108 -0.0022 -0.0018 0.004 -1.153 -0.962 2.114 -0.411 -0.343 0.754 -0.385 -0.321 0.705 5 H 1 -0.135 -0.1484 0.9797 0.3843 0.9035 0.1898 0.9133 -0.4021 0.0649 -6.0E-4 -6.0E-4 0.0011 -0.313 -0.298 0.611 -0.112 -0.106 0.218 -0.104 -0.099 0.204 6 H 1 0.1599 0.9554 -0.2482 0.7122 -0.2857 -0.6412 0.6836 0.0742 0.7261 -7.0E-4 -1.0E-4 8.0E-4 -0.096 -0.01 0.106 -0.034 -0.004 0.038 -0.032 -0.003 0.035 7 Br 79 0.399 -0.5468 0.7361 0.0771 0.8199 0.5673 0.9137 0.1696 -0.3693 -0.0018 -0.0013 0.0031 -0.246 -0.175 0.421 -0.088 -0.063 0.15 -0.082 -0.059 0.141 8 C 13 0.3543 -0.635 0.6865 -0.1594 0.6823 0.7135 0.9214 0.3622 -0.1405 -8.0E-4 -7.0E-4 0.0015 -0.42 -0.394 0.814 -0.15 -0.141 0.29 -0.14 -0.131 0.272 9 H 1 0.3375 -0.3026 0.8913 -0.3497 0.8388 0.4172 0.874 0.4525 -0.1773 -0.0022 -0.0019 0.0041 -1.175 -1.023 2.198 -0.419 -0.365 0.784 -0.392 -0.341 0.733 10 H 1 -0.2691 0.9459 0.1813 0.4823 -0.0305 0.8754 0.8336 0.323 -0.448 -0.0012 -0.001 0.0022 -0.632 -0.551 1.183 -0.225 -0.197 0.422 -0.211 -0.184 0.395 11 H 1 0.2368 0.9692 0.0685 0.4118 -0.164 0.8964 0.88 -0.184 -0.4379 -0.0026 -0.0024 0.0049 -0.099 -0.091 0.19 -0.035 -0.032 0.068 -0.033 -0.03 0.064 12 N 14 0.4531 -0.0856 0.8874 0.1768 0.9842 0.0047 0.8738 -0.1548 -0.461 -0.0058 -0.0047 0.0105 -0.985 -0.806 1.791 -0.351 -0.288 0.639 -0.329 -0.269 0.597 13 B 11 0.5717 -0.2328 0.7868 0.4721 0.8776 -0.0833 0.671 -0.4191 -0.6116 -0.0048 -0.0046 0.0094 -2.56 -2.476 5.036 -0.914 -0.883 1.797 -0.854 -0.826 1.68 14 H 1 -0.1867 0.9803 -0.0651 0.6298 0.1702 0.7579 0.754 0.1005 -0.6492 -0.0043 -0.004 0.0083 -2.307 -2.141 4.448 -0.823 -0.764 1.587 -0.77 -0.714 1.484 15 H 1 -0.1249 0.1512 0.9806 0.0369 0.9883 -0.1477 0.9915 -0.0178 0.129 -0.0205 -0.008 0.0284 -2.748 -1.067 3.816 -0.981 -0.381 1.362 -0.917 -0.356 1.273 16 C 13 -0.1248 -0.3693 0.9209 -0.4513 0.8477 0.2788 0.8836 0.3808 0.2725 -0.0114 -0.0082 0.0195 -6.068 -4.352 10.42 -2.165 -1.553 3.718 -2.024 -1.452 3.476 17 H 1 0.8207 -0.1751 -0.5439 0.569 0.1633 0.8059 0.0523 0.9709 -0.2336 -0.5371 -0.5197 1.0569 -72.079 -69.744 141.823 -25.72 -24.886 50.606 -24.043 -23.264 47.307 18 C 13 0.9159 -0.1414 -0.3757 0.0552 0.9714 -0.2311 0.3977 0.1909 0.8975 -0.0736 0.0019 0.0716 -39.253 1.036 38.217 -14.006 0.37 13.637 -13.093 0.345 12.748 19 H 1 -0.3857 0.2283 0.894 0.9217 0.0508 0.3847 0.0424 0.9723 -0.23 -0.3342 -0.2615 0.5957 24.185 18.92 -43.104 8.63 6.751 -15.381 8.067 6.311 -14.378 20 O 17 0.1702 0.2625 0.9498 0.0501 0.9603 -0.2744 0.9841 -0.0943 -0.1503 -0.0077 -0.0075 0.0152 -1.035 -1.001 2.037 -0.369 -0.357 0.727 -0.345 -0.334 0.679 21 C 13 0.2939 0.9425 0.1589 -0.1406 -0.1218 0.9825 0.9454 -0.3111 0.0967 -0.0075 -0.0066 0.0141 -3.998 -3.543 7.541 -1.427 -1.264 2.691 -1.334 -1.182 2.515 22 H 1 0.366 0.2019 0.9084 0.0459 0.9711 -0.2343 0.9295 -0.1275 -0.3462 -0.0053 -0.0042 0.0095 -2.845 -2.235 5.08 -1.015 -0.797 1.813 -0.949 -0.745 1.694 23 H 1 -0.2189 0.7862 -0.5779 -0.1034 0.5702 0.815 0.9702 0.2382 -0.0436 -0.0076 -0.0066 0.0142 -4.063 -3.52 7.583 -1.45 -1.256 2.706 -1.355 -1.174 2.53 24 H 1 -1.62927950e+00 7.93640601e-01 -3.33137796e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 7 1 1 35 6 1 1 1 7 5 1 1 6 1 6 1 8 6 1 1 1 1 0.054578036 -0.025645106 0.002768136 -0.010001915 -0.007343249 -0.001129326 0.026355417 0.008594856 -0.006557426 -0.025781798 0.035959706 0.017914353 0.006693244 -0.002793861 -0.005578245 -0.000351850 -0.000882446 0.000990066 0.000062397 -0.000287228 -0.000041148 -0.001893481 0.004890349 -0.000295001 -0.000304379 -0.000384901 0.000272209 -0.000142888 -0.002748588 -0.001832001 0.000195689 -0.002736308 0.001602830 -0.127775454 -0.031543274 -0.013238498 0.077114040 0.025405263 0.024004229 0.011450255 -0.017030021 -0.012211832 -0.000955749 0.018685329 -0.011037863 -0.076374475 -0.012180158 -0.029270115 -0.024748461 0.016833155 0.015792679 0.090673614 0.016096925 0.046327180 0.023180598 0.003654545 -0.004173459 0.007672784 0.000027062 -0.042716050 -0.037779779 -0.005517047 0.000618752 0.008699415 0.019704690 -0.010353101 0.002609783 0.001086843 0.020134065 0.014223413 -0.016959074 -0.009207502 -0.017398456 -0.024887463 0.017217067 0.127775454 0.027815883 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7542 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7542 0.7538 0.7541 0.7542 0.7535 0.7539 0.7539 0.7538 0.7537 0.7538 0.7538 0.7538 0.7538 0.7538 0.7537 0.7537 0.7537 0.7538 0.7537 0.7537 0.7537 0.7537 0.7537 open 1 1 1 -3057.47364773414 -3057.47364845139 -0.000000717255 -3057.47364849775 -0.000000046359 -3057.47364849895 -0.000000001197 -3057.47364849910 -0.000000000154 -3057.47364849911 -0.000000000005 -3057.47364849912 -0.000000000010 -3057.47364850 7 0.7537 3.049626502359e+03 -9.130328453408e+03 2.095155628590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572716896 LenY= 1572646230 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. 0.7537 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C N H H Br C H H H N B H H C H C H O C H H H H 13 13 13 14 1 1 79 13 1 1 1 14 11 1 1 13 1 13 1 17 13 1 1 1 1 0.00045 0.00007 -0.00008 0.00031 -0.00000 -0.00000 0.00012 0.00150 0.00015 0.00012 0.00001 -0.00227 0.00706 -0.00006 -0.00022 -0.02266 0.02273 0.25773 -0.00717 0.06143 -0.00134 0.00202 -0.00046 0.00186 0.00783 0.50905 0.07933 -0.09348 0.10143 -0.01554 -0.00378 0.13421 1.68443 0.66393 0.51467 0.05696 -0.73302 10.12357 -0.26133 -0.98047 -25.47658 101.60617 289.73820 -32.03416 -37.23750 -1.51023 9.04434 -2.07329 8.30308 34.98881 0.18164 0.02831 -0.03335 0.03619 -0.00554 -0.00135 0.04789 0.60105 0.23691 0.18365 0.02032 -0.26156 3.61234 -0.09325 -0.34986 -9.09068 36.25561 103.38579 -11.43058 -13.28727 -0.53889 3.22725 -0.73980 2.96274 12.48488 0.16980 0.02646 -0.03118 0.03383 -0.00518 -0.00126 0.04477 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0.061 -0.035 -0.022 0.057 2 C 13 0.0194 0.2414 0.9702 0.2944 0.926 -0.2363 0.9555 -0.2902 0.0531 -9.0E-4 -6.0E-4 0.0015 -0.121 -0.075 0.196 -0.043 -0.027 0.07 -0.04 -0.025 0.066 3 C 13 0.3113 0.8907 -0.3312 0.2836 0.2456 0.927 0.907 -0.3826 -0.1762 -0.0017 -0.0013 0.0029 -0.064 -0.049 0.113 -0.023 -0.017 0.04 -0.021 -0.016 0.038 4 N 14 -0.1585 -0.2214 0.9622 0.546 0.7923 0.2722 0.8226 -0.5685 0.0047 -0.0014 -0.0013 0.0027 -0.761 -0.674 1.435 -0.271 -0.24 0.512 -0.254 -0.225 0.479 5 H 1 -0.0739 0.1126 0.9909 0.368 0.9266 -0.0778 0.9269 -0.3589 0.1099 -5.0E-4 -4.0E-4 9.0E-4 -0.248 -0.233 0.481 -0.088 -0.083 0.172 -0.083 -0.078 0.16 6 H 1 0.1537 0.9413 -0.3005 -0.5343 0.335 0.7761 0.8312 0.0413 0.5544 -7.0E-4 -3.0E-4 0.0011 -0.1 -0.042 0.142 -0.036 -0.015 0.051 -0.033 -0.014 0.048 7 Br 79 -0.372 0.7091 -0.599 0.1522 0.6832 0.7142 0.9157 0.1746 -0.362 -0.0018 -0.0011 0.0029 -0.248 -0.146 0.394 -0.088 -0.052 0.141 -0.083 -0.049 0.131 8 C 13 -0.4163 0.6623 -0.6229 -0.0434 0.6698 0.7413 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1.68912 1.71595 1.72236 1.74088 1.77706 1.80787 1.81490 1.83403 1.85016 1.85798 1.86924 1.87856 1.88276 1.89598 1.90433 1.91842 1.92904 1.94488 1.96260 1.96705 1.99607 2.00892 2.02127 2.04200 2.06427 2.09030 2.10664 2.12531 2.13101 2.17494 2.18680 2.22204 2.24022 2.24738 2.26578 2.29728 2.31304 2.31711 2.32964 2.37430 2.38037 2.40760 2.41315 2.45491 2.49046 2.50577 2.52470 2.53497 2.56128 2.59118 2.65465 2.68678 2.69903 2.71132 2.74400 2.75276 2.80201 2.83491 2.85306 2.87433 2.90330 2.90905 2.92495 2.97590 2.99844 3.01477 3.04421 3.05383 3.12283 3.14067 3.14514 3.20808 3.25051 3.28898 3.46096 3.49741 3.50048 3.52581 3.58953 3.61864 3.66798 3.72353 3.92103 2-A. -1.53900369e+00 5.18990380e-01 -3.14808450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9118 1.3191 -0.8002 4.2050 -86.3386 -74.7143 -90.7879 -6.1105 0.8844 -5.2920 -2.3917 9.2327 -6.8410 -6.1105 0.8844 -5.2920 -59.2178 8.1085 -23.7374 -53.1654 -22.5018 -4.6563 -44.3089 -11.2696 -12.6879 -2.6984 -4562.1002 -501.6266 -302.2141 -35.5577 39.2878 8.2500 -20.3569 -4.4046 -9.4266 -958.1005 -943.6739 -149.9381 -18.2046 3.0265 4.0642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -3057.4736485 0.753746 0. 0.750011 8.249E-9 8.369E-6 -3.602834,8.6435024,-5.0406685,2.5920114,1.8961159,2.7860507 C01 [X(C7H13B1Br1N2O1)] -1.4141075 -0.7538537 -0.4110868 -0.000017826 -0.000005132 -0.000004679 0.000015236 0.000006821 0.000000361 0.000001312 -0.000005605 -0.000002078 -0.000000743 0.000013751 0.000012129 -0.000000904 -0.000006867 -0.000007605 0.000000762 -0.000000579 0.000002819 -0.000003492 -0.000003085 -0.000000522 0.000007285 -0.000002985 -0.000003311 -0.000000410 0.000003169 0.000001281 -0.000001992 -0.000001355 -0.000002621 -0.000001717 -0.000000361 0.000000359 0.000003306 -0.000005346 0.000003851 -0.000000118 -0.000011654 -0.000013258 -0.000002341 0.000004450 -0.000002624 0.000001706 0.000005296 0.000006275 -0.000000633 0.000003399 0.000028398 -0.000000962 -0.000000768 -0.000001304 0.000004037 -0.000011631 -0.000015533 0.000001871 0.000005156 0.000006983 -0.000025125 0.000002262 -0.000005932 0.000036109 0.000008797 -0.000004299 -0.000006731 -0.000000253 0.000000383 -0.000004092 0.000001321 0.000004359 -0.000006185 -0.000001304 0.000001839 0.000001649 0.000002505 -0.000005273 218.80270000000002 AuxInfo=1/0/N:8,21,16,18,3,1,2,13,7,4,12,20/CRV:4.3,5.3,6.3,7.3,8.4/rA:25nC3C3C3NHHBrCHHHNB4HHCHC3HOCHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;s16;s16;s18;s18;s20;s21;s21;s21;s16;/rC:.8873,.5469,.0468;-.2514,-.2832,-.0697;.2192,-1.5777,-.1943;1.5584,-1.4922,-.1483;2.2735,-2.2087,-.2249;-.3003,-2.5238,-.3143;-2.0326,.264,-.0616;.9721,2.0213,.2168;.1102,2.5085,-.2575;.9721,2.285,1.285;1.9045,2.396,-.2252;1.9663,-.2326,-.0087;3.5347,.0818,.1182;4.0556,-.9641,-.2791;3.7603,1.0129,-.6506;3.8711,.4258,1.6712;3.2343,1.267,2.0309;5.3006,.7684,1.8584;5.835,1.3828,1.1176;5.7335,.8885,3.1437;7.0797,1.2312,3.2955;7.3094,2.2033,2.8185;7.2879,1.3108,4.371;7.7469,.467,2.8573;3.6233,-.425,2.3345; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 69 C1[X(C7H13BBrN2O)] 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 0 218.80270000000002 AuxInfo=1/0/N:8,21,16,18,3,1,2,13,7,4,12,20/CRV:4.3,5.3,6.3,7.3,8.4/rA:25nC3C3C3NHHBrCHHHNB4HHCHC3HOCHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;s16;s16;s18;s18;s20;s21;s21;s21;s16;/rC:.8873,.5469,.0468;-.2514,-.2832,-.0697;.2192,-1.5777,-.1943;1.5584,-1.4922,-.1483;2.2735,-2.2087,-.2249;-.3003,-2.5238,-.3143;-2.0326,.264,-.0616;.9721,2.0213,.2168;.1102,2.5085,-.2575;.9721,2.285,1.285;1.9045,2.396,-.2252;1.9663,-.2326,-.0087;3.5347,.0818,.1182;4.0556,-.9641,-.2791;3.7603,1.0129,-.6506;3.8711,.4258,1.6712;3.2343,1.267,2.0309;5.3006,.7684,1.8584;5.835,1.3828,1.1177;5.7335,.8885,3.1437;7.0797,1.2312,3.2955;7.3094,2.2033,2.8185;7.2879,1.3108,4.371;7.7469,.467,2.8573;3.6233,-.425,2.3345; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 12 12 12 14 1 1 79 12 1 1 1 14 11 1 1 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 3 0 1 1 1 2 3 1 1 0 1 0 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 24.5000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "55_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 1 1 1 2 2 3 3 4 4 8 8 8 12 13 13 13 16 16 16 18 18 20 21 21 21 2 8 12 3 7 4 6 5 12 9 10 11 13 14 15 16 17 18 25 19 20 21 22 23 24 1.4139 1.4866 1.3323 1.383 1.8633 1.3427 1.086 1.0152 1.3313 1.0978 1.1003 1.0978 1.6046 1.2341 1.2284 1.6258 1.1147 1.4818 1.107 1.1008 1.3616 1.3974 1.1069 1.0983 1.1051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 8 1 1 3 2 2 4 3 3 5 1 1 1 9 9 10 1 1 4 12 12 12 14 14 15 13 13 13 17 17 18 16 16 19 18 20 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 20 21 21 21 21 21 21 8 12 12 3 7 7 4 6 6 5 12 12 9 10 11 10 11 11 4 13 13 14 15 16 15 16 16 17 18 25 18 25 25 19 20 20 21 22 23 24 23 24 24 129.6156 107.7765 122.6053 106.4331 126.6615 126.9051 106.0641 131.497 122.4379 130.9252 111.6788 117.3749 110.2365 110.4086 109.9361 108.2431 109.9665 108.0045 108.0468 132.3507 119.548 102.7713 106.1724 108.617 111.311 113.5445 113.5417 110.4704 111.6673 111.312 109.6271 104.9937 108.539 120.8165 116.5103 115.5716 115.497 111.6211 107.8645 111.6524 108.6036 108.1261 108.9012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 12 12 2 2 2 12 12 12 2 2 8 8 1 1 7 7 2 2 6 6 3 3 5 5 1 1 1 4 4 4 12 12 12 14 14 14 15 15 15 13 13 17 17 25 25 16 19 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 20 20 20 2 2 2 2 8 8 8 8 8 8 12 12 12 12 3 3 3 3 4 4 4 4 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 21 21 21 3 7 3 7 9 10 11 9 10 11 4 13 4 13 4 6 4 6 5 12 5 12 1 13 1 13 14 15 16 14 15 16 17 18 25 17 18 25 17 18 25 19 20 19 20 19 20 21 21 22 23 24 -179.3884 0.7861 0.0234 -179.8021 -29.6878 89.8602 -151.0771 150.977 -89.475 29.5878 -0.1756 -177.3942 179.2865 2.068 0.1351 -179.5097 179.9601 0.3153 -178.5071 -0.254 1.1777 179.4308 0.2741 177.9114 178.7878 -3.5748 -166.9683 -49.9845 72.4632 16.0719 133.0557 -104.4966 -55.9848 -178.2679 60.2502 -169.6403 68.0766 -53.4052 61.878 -60.4051 178.1131 39.7844 -170.9889 -82.9813 66.2454 162.8579 -47.9154 -179.0967 -28.2482 59.8088 179.0374 -61.3497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00104 0.00203 0.00315 0.00375 0.00683 0.00804 0.00813 0.01343 0.01390 0.01433 0.02261 0.03079 0.03417 0.03859 0.04220 0.04247 0.05172 0.05475 0.05566 0.06026 0.06576 0.08606 0.08678 0.08781 0.10091 0.10728 0.10895 0.11637 0.12490 0.12923 0.13182 0.13670 0.14480 0.14930 0.15288 0.16828 0.17689 0.18606 0.18849 0.19754 0.20646 0.20807 0.21596 0.22381 0.23613 0.24645 0.26586 0.27155 0.30264 0.32420 0.32596 0.33039 0.33969 0.34031 0.34475 0.34805 0.34910 0.35251 0.35452 0.38286 0.38925 0.42363 0.43272 0.45560 0.47018 0.47554 0.51440 0.59303 Angle between quadratic step and forces= 71.81 degrees. 1 2 0.00069932 0.00000031 0.00000022 0.00000001 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 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 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 2.67191 2.80924 2.51771 2.61350 3.52120 2.53738 2.05227 1.91840 2.51579 2.07463 2.07921 2.07447 3.03230 2.33218 2.32136 3.07232 2.10653 2.80026 2.09184 2.08018 2.57306 2.64064 2.09182 2.07554 2.08838 2.26222 1.88105 2.13987 1.85761 2.21066 2.21491 1.85117 2.29506 2.13694 2.28508 1.94916 2.04858 1.92399 1.92699 1.91875 1.88920 1.91928 1.88503 1.88577 2.30995 2.08651 1.79370 1.85306 1.89573 1.94274 1.98173 1.98168 1.92807 1.94896 1.94276 1.91335 1.83249 1.89436 2.10865 2.03349 2.01711 2.01580 1.94816 1.88259 1.94870 1.89549 1.88716 1.90069 -3.13092 0.01372 0.00041 -3.13814 -0.51815 1.56836 -2.63679 2.63505 -1.56163 0.51640 -0.00307 -3.09611 3.12914 0.03609 0.00236 -3.13303 3.14090 0.00550 -3.11554 -0.00443 0.02055 3.13166 0.00478 3.10514 3.12044 -0.06239 -2.91415 -0.87239 1.26472 0.28051 2.32226 -1.82381 -0.97712 -3.11136 1.05156 -2.96078 1.18816 -0.93210 1.07998 -1.05427 3.10866 0.69437 -2.98432 -1.44830 1.15620 2.84241 -0.83628 -3.12583 -0.49302 1.04386 3.12479 -1.07075 -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 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00001 -0.00010 -0.00010 -0.00000 -0.00005 -0.00005 -0.00004 0.00003 0.00007 0.00004 0.00012 0.00010 0.00001 -0.00001 0.00056 0.00056 0.00050 0.00069 0.00069 0.00062 -0.00003 0.00016 -0.00013 0.00006 0.00002 -0.00003 0.00004 -0.00001 0.00045 -0.00004 0.00049 0.00000 0.00004 -0.00012 -0.00037 -0.00054 0.00107 0.00115 0.00096 0.00128 0.00136 0.00117 0.00013 0.00021 0.00013 0.00005 0.00013 0.00005 0.00003 0.00011 0.00003 -0.00057 -0.00102 -0.00047 -0.00092 -0.00051 -0.00096 -0.00014 -0.00054 -0.00049 -0.00051 -0.00051 2.67187 2.80923 2.51773 2.61351 3.52122 2.53737 2.05227 1.91840 2.51578 2.07463 2.07921 2.07446 3.03226 2.33215 2.32135 3.07238 2.10653 2.80027 2.09184 2.08019 2.57306 2.64072 2.09180 2.07555 2.08837 2.26228 1.88105 2.13980 1.85762 2.21070 2.21486 1.85116 2.29506 2.13695 2.28499 1.94917 2.04865 1.92405 1.92696 1.91874 1.88919 1.91930 1.88500 1.88577 2.30994 2.08652 1.79375 1.85309 1.89566 1.94279 1.98182 1.98153 1.92801 1.94894 1.94279 1.91334 1.83250 1.89442 2.10864 2.03339 2.01700 2.01580 1.94811 1.88254 1.94866 1.89552 1.88723 1.90073 -3.13080 0.01382 0.00041 -3.13815 -0.51759 1.56892 -2.63630 2.63573 -1.56094 0.51703 -0.00309 -3.09595 3.12901 0.03615 0.00238 -3.13306 3.14093 0.00549 -3.11509 -0.00447 0.02104 3.13166 0.00483 3.10502 3.12006 -0.06293 -2.91308 -0.87124 1.26568 0.28179 2.32362 -1.82264 -0.97699 -3.11116 1.05169 -2.96073 1.18829 -0.93204 1.08001 -1.05416 3.10869 0.69380 -2.98534 -1.44876 1.15528 2.84190 -0.83724 -3.12597 -0.49356 1.04337 3.12428 -1.07127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002565 0.000699 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.779271e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 265 A 251 A 251 446 265 59 58 928.0885988908 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0159249312 0.000000 1.413911 0.000000 2.240139 1.383005 0.000000 2.155551 2.177914 1.342721 0.000000 3.096550 3.179120 2.149263 1.015173 0.000000 3.312068 2.254435 1.086016 2.132290 2.594627 0.000000 2.935530 1.863338 2.911988 3.998346 4.968198 3.291782 0.000000 1.486585 2.624798 3.699778 3.580735 4.447619 4.749601 3.491969 0.000000 2.131722 2.821209 4.088066 4.256131 5.189657 5.049254 3.109246 1.097848 0.000000 2.135714 3.150752 4.204176 4.082306 4.915933 5.225003 3.863365 1.100272 1.781054 0.000000 2.127885 3.442396 4.316395 3.904334 4.619438 5.391981 4.480288 1.097763 1.798171 1.778299 0.000000 1.332317 2.219113 2.212674 1.331300 2.011418 3.237340 4.029947 2.473760 3.319774 3.000086 2.638273 0.000000 2.688922 3.808279 3.720747 2.540504 2.637124 4.656556 5.573159 3.215328 4.213968 3.575294 2.851505 1.604624 0.000000 3.525314 4.365547 3.886105 2.555792 2.174337 4.626908 6.214638 4.320499 5.256059 4.744624 3.990080 2.230125 1.234138 0.000000 2.992929 4.255682 4.411184 3.372855 3.573563 5.395360 5.870682 3.089180 3.964156 3.624763 2.353251 2.276368 1.228412 2.033232 0.000000 3.399508 4.530814 4.564045 3.512538 3.617710 5.481177 6.154872 3.614564 4.711919 3.465589 3.368267 2.623684 1.625800 2.401943 2.397418 0.000000 3.156544 4.354926 4.704741 3.894977 4.253478 5.688911 5.755398 2.996223 4.066721 2.590431 2.851773 2.831358 2.270127 3.314899 2.744395 1.114729 0.000000 4.775825 5.970581 5.961392 4.810517 4.729273 6.850510 7.597138 4.795895 5.869061 4.622275 4.303929 3.950376 2.572560 3.019959 2.954230 1.481833 2.132639 0.000000 5.130792 6.420967 6.482469 5.306338 5.233068 7.413085 8.033711 4.986628 5.994292 4.948716 4.275283 4.341052 2.825381 3.259595 2.750980 2.253625 2.758781 1.100784 0.000000 5.761404 6.893308 6.901604 5.825525 5.736859 7.746549 8.424749 5.702729 6.768670 5.298734 5.318185 5.038488 3.826144 4.238278 4.278569 2.418884 2.761845 1.361603 2.087965 0.000000 7.026263 8.207450 8.193582 7.054167 6.879323 9.033015 9.759047 6.885141 7.926519 6.515810 6.366644 6.261549 4.897282 5.171262 5.161205 3.685370 4.048153 2.333378 2.513049 1.397367 0.000000 7.188142 8.466943 8.581568 7.451998 7.354419 9.490390 9.966348 6.852947 7.834777 6.520740 6.205913 6.517285 5.102998 5.496752 5.103701 4.037002 4.254793 2.648769 2.395817 2.077943 1.106943 0.000000 7.762098 8.893861 8.896713 7.817144 7.658491 9.707579 10.373761 7.592845 8.624236 7.096641 7.161210 7.062773 5.803714 6.102925 6.144046 4.443704 4.680774 3.249110 3.563763 2.024991 1.098327 1.790910 0.000000 7.413501 8.550008 8.376118 7.153295 6.827660 9.152160 10.207824 7.435464 8.496460 7.188609 6.881586 6.489883 5.039219 5.050776 5.338235 4.053432 4.656910 2.659518 2.742387 2.076903 1.105125 1.791030 1.792765 0.000000 3.696503 4.562164 4.394486 3.401049 3.399108 5.178424 6.181017 4.183048 5.259847 3.933770 4.179013 2.876303 2.275249 2.703407 3.316236 1.106956 1.762514 2.112881 3.104902 2.614025 3.951341 4.552959 4.537555 4.251257 0.000000 C7H13BBrN2O(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 0 218.80270000000002 AuxInfo=1/0/N:8,21,16,18,3,1,2,13,7,4,12,20/CRV:4.3,5.3,6.3,7.3,8.4/rA:25nC3C3C3NHHBrCHHHNB4HHCHC3HOCHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;s16;s16;s18;s18;s20;s21;s21;s21;s16;/rC:-.7363,-.1653,.4951;-1.927,.3827,-.035;-1.6578,1.7111,-.3099;-.3776,1.9113,.0422;.1953,2.749,.0185;-2.2807,2.5023,-.7167;-3.5399,-.5109,-.3035;-.4513,-1.5517,.9498;-1.3677,-2.0233,1.3279;-.0708,-2.1588,.1148;.3149,-1.5377,1.7359;.1787,.8026,.5254;1.7238,.8163,.9581;1.9751,2.0222,1.0344;1.7749,.2789,2.0616;2.5887,.0435,-.1812;2.1955,-.988,-.3362;4.0263,-.0197,.1724;4.3444,-.2096,1.2089;4.8704,-.4751,-.7942;6.2182,-.5445,-.4318;6.374,-1.2184,.4325;6.7779,-.9403,-1.29;6.6216,.4502,-.1692;2.4899,.5387,-1.1662; 1.9519407 0.2058952 0.1955174 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= 262 262 262 262 262 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -3057.47364849913 -3057.47364850 1 0.7537 3.049626502027e+03 -9.130328453256e+03 2.095155628770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572716896 LenY= 1572646230 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. 0.7537 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7521 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 75 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 75 NMatS0= 75 NMatT0= 0 NMatD0= 75 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.89D-14 1.28D-09 XBig12= 1.22D+02 2.55D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.89D-14 1.28D-09 XBig12= 1.05D+01 6.58D-01. 75 vectors produced by pass 2 Test12= 2.89D-14 1.28D-09 XBig12= 3.06D-01 8.19D-02. 75 vectors produced by pass 3 Test12= 2.89D-14 1.28D-09 XBig12= 9.63D-03 1.28D-02. 75 vectors produced by pass 4 Test12= 2.89D-14 1.28D-09 XBig12= 1.89D-04 1.41D-03. 75 vectors produced by pass 5 Test12= 2.89D-14 1.28D-09 XBig12= 1.38D-06 9.90D-05. 75 vectors produced by pass 6 Test12= 2.89D-14 1.28D-09 XBig12= 9.75D-09 1.08D-05. 36 vectors produced by pass 7 Test12= 2.89D-14 1.28D-09 XBig12= 9.41D-11 8.37D-07. 5 vectors produced by pass 8 Test12= 2.89D-14 1.28D-09 XBig12= 8.83D-13 1.13D-07. 3 vectors produced by pass 9 Test12= 2.89D-14 1.28D-09 XBig12= 1.10D-14 1.50D-08. 1 vectors produced by pass 10 Test12= 2.89D-14 1.28D-09 XBig12= 1.91D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 570 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.031 3.929 114.653 9.149 -5.347 89.042 148.927 8.134 134.184 10.679 -6.474 105.645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C N H H Br C H H H N B H H C H C H O C H H H H 13 13 13 14 1 1 79 13 1 1 1 14 11 1 1 13 1 13 1 17 13 1 1 1 1 0.00045 0.00007 -0.00008 0.00031 -0.00000 -0.00000 0.00012 0.00150 0.00015 0.00012 0.00001 -0.00227 0.00706 -0.00006 -0.00022 -0.02266 0.02273 0.25773 -0.00717 0.06143 -0.00134 0.00202 -0.00046 0.00186 0.00783 0.50903 0.07934 -0.09348 0.10142 -0.01554 -0.00377 0.13421 1.68444 0.66393 0.51467 0.05695 -0.73301 10.12353 -0.26132 -0.98045 -25.47656 101.60611 289.73821 -32.03411 -37.23754 -1.51025 9.04436 -2.07328 8.30307 34.98886 0.18164 0.02831 -0.03336 0.03619 -0.00554 -0.00135 0.04789 0.60105 0.23691 0.18365 0.02032 -0.26156 3.61233 -0.09325 -0.34985 -9.09067 36.25559 103.38580 -11.43057 -13.28728 -0.53890 3.22725 -0.73980 2.96274 12.48489 0.16980 0.02646 -0.03118 0.03383 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0.110455e+01 0.043184 0.099434 18 0.107617e+01 0.031879 0.073405 19 0.105716e+01 0.024143 0.055591 0.200000e+01 0.301030 0.693147 0.138025e+09 8.139958 18.742945 0.309613e+07 6.490819 14.945663 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9118 1.3191 -0.8002 4.2050 -86.3386 -74.7143 -90.7879 -6.1105 0.8844 -5.2920 -2.3917 9.2326 -6.8410 -6.1105 0.8844 -5.2920 -59.2178 8.1085 -23.7374 -53.1654 -22.5018 -4.6563 -44.3089 -11.2696 -12.6879 -2.6984 -4562.1000 -501.6266 -302.2141 -35.5578 39.2878 8.2500 -20.3569 -4.4046 -9.4266 -958.1005 -943.6739 -149.9381 -18.2047 3.0265 4.0642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -3057.4736485 0.753746 0. 0.750011 2.48E-9 8.369E-6 0.2000591 0.2141542 -3057.2594943 -3057.2585501 -3057.3177818 -3.6028322,8.6434998,-5.0406676,2.5920119,1.8961162,2.7860492 C01 [X(C7H13B1Br1N2O1)] -1.4141072 -0.7538527 -0.4110875 0.2371166 0.2450064 0.0600324 0.1255236 0.4288938 0.0459126 0.0356277 0.0680009 0.0822149 0.6249954 -0.2853467 -0.0074105 -0.2728526 -0.3268869 -0.0488736 -0.009648 -0.0235614 -0.1668498 0.0149954 -0.3259061 -0.066303 -0.1947371 0.2167336 0.0110314 -0.0174053 0.0127061 0.0028366 -0.4276174 0.4386894 0.0412069 0.5009885 -0.3905798 0.0178128 0.0251383 0.0014962 -0.1213595 0.3362275 -0.0293228 0.0102729 -0.0932661 0.3442614 0.0181127 0.0005353 0.0034882 0.2792263 0.1009936 -0.0015925 -0.0028591 -0.0014002 0.092712 -0.0066317 -0.0024234 -0.0099592 0.1674049 -0.3151109 0.0667392 -0.0144275 0.0588686 -0.0369757 -0.0018484 -0.0044649 -0.0005173 0.0160155 -0.052408 -0.044382 0.0120087 0.0145763 -0.0878836 -0.006554 0.0372549 -0.0660598 0.0110114 -0.0058297 0.0702296 -0.0589452 0.0174388 0.0471086 -0.0033029 -0.0635212 0.0335416 0.0649252 0.1289171 -0.0063473 0.0038458 -0.0124462 0.0136997 -0.0023953 -0.0155925 -0.0292693 -0.0266353 0.0621164 -0.055328 0.0406227 -0.0356724 0.0621767 -0.0154913 0.0362306 0.0150347 0.0795862 -0.7641214 -0.1177392 -0.0943922 -0.1805262 -0.0217302 -0.0201542 -0.0321252 -0.0134331 -0.112645 0.9369776 0.0448166 0.1206455 0.061406 0.4900752 0.0286023 0.1237119 0.0513021 0.5393702 -0.2717817 0.0266023 -0.0087805 0.0956044 -0.3872324 -0.1529917 0.0103136 -0.0948213 -0.1712407 -0.2456046 -0.0124358 -0.0253094 -0.0621251 -0.2628596 0.1556848 0.018648 0.1168022 -0.2438158 -0.287574 -0.135413 -0.1634447 -0.0739559 0.0822587 -0.0275345 -0.1203031 -0.0619438 -0.2887926 -0.158373 0.0745015 0.014558 0.1272506 -0.0975113 -0.0745253 0.109285 -0.0684895 0.011231 0.5509645 0.2986565 0.3576668 0.3301731 0.0117787 -0.0257735 0.5134985 0.0414435 0.8288528 -0.0478999 -0.0976011 0.0206815 -0.1633738 -0.0048741 0.1007857 -0.0064914 0.0409825 -0.0376241 -1.2613809 -0.2582547 -0.4287085 -0.366874 -0.3667443 -0.1453182 -0.8229447 -0.1565989 -1.09602 1.0743922 0.1629214 0.3233254 0.189082 0.4278609 0.0703124 0.0558924 0.0072054 0.3293169 -0.0661841 -0.01993 -0.0670929 -0.1054613 -0.1504624 0.0370217 0.0632422 0.1189712 0.0170504 -0.0103878 -0.0192751 -0.0361502 -0.0231408 0.0673617 -0.0142435 -0.0970914 -0.0265029 -0.139284 -0.1455556 0.0268747 -0.0513349 0.1200481 -0.0752793 -0.0423774 0.1194394 -0.0645125 0.0413973 -0.0078673 -0.0461634 0.020292 -0.0551282 -0.0759015 0.1027391 0.0431932 0.1046945 -0.0661728 162.7365598|3.2733857|115.0412138|15.5011216|6.0538297|90.9493977 -0.000017704 -0.000005171 -0.000004686 0.000015211 0.000006855 0.000000363 0.000001244 -0.000005630 -0.000002082 -0.000000691 0.000013793 0.000012140 -0.000000875 -0.000006906 -0.000007610 0.000000745 -0.000000608 0.000002813 -0.000003500 -0.000003089 -0.000000522 0.000007296 -0.000003000 -0.000003336 -0.000000404 0.000003167 0.000001278 -0.000001995 -0.000001350 -0.000002606 -0.000001744 -0.000000376 0.000000374 0.000003277 -0.000005246 0.000003864 -0.000000164 -0.000011654 -0.000013277 -0.000002341 0.000004450 -0.000002623 0.000001702 0.000005284 0.000006284 -0.000000649 0.000003401 0.000028398 -0.000000960 -0.000000770 -0.000001305 0.000004055 -0.000011645 -0.000015538 0.000001878 0.000005148 0.000006978 -0.000025129 0.000002284 -0.000005917 0.000036129 0.000008802 -0.000004301 -0.000006736 -0.000000266 0.000000388 -0.000004097 0.000001320 0.000004349 -0.000006197 -0.000001294 0.000001846 0.000001649 0.000002502 -0.000005271 218.80270000000002 AuxInfo=1/0/N:8,21,16,18,3,1,2,13,7,4,12,20/CRV:4.3,5.3,6.3,7.3,8.4/rA:25nC3C3C3NHHBrCHHHNB4HHCHC3HOCHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;s16;s16;s18;s18;s20;s21;s21;s21;s16;/rC:.8873,.5469,.0468;-.2514,-.2832,-.0697;.2192,-1.5777,-.1943;1.5584,-1.4922,-.1483;2.2735,-2.2087,-.2249;-.3003,-2.5238,-.3143;-2.0326,.264,-.0616;.9721,2.0213,.2168;.1102,2.5085,-.2575;.9721,2.285,1.285;1.9045,2.396,-.2252;1.9663,-.2326,-.0087;3.5347,.0818,.1182;4.0556,-.9641,-.2791;3.7603,1.0129,-.6506;3.8711,.4258,1.6712;3.2343,1.267,2.0309;5.3006,.7684,1.8584;5.835,1.3828,1.1176;5.7335,.8885,3.1437;7.0797,1.2312,3.2955;7.3094,2.2033,2.8185;7.2879,1.3108,4.371;7.7469,.467,2.8573;3.6233,-.425,2.3345; Gaussian 16 6-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 69 C1[X(C7H13BBrN2O)] 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 0 218.80270000000002 AuxInfo=1/0/N:8,21,16,18,3,1,2,13,7,4,12,20/CRV:4.3,5.3,6.3,7.3,8.4/rA:25nC3C3C3NHHBrCHHHNB4HHCHC3HOCHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;s16;s16;s18;s18;s20;s21;s21;s21;s16;/rC:.8873,.5469,.0468;-.2514,-.2832,-.0697;.2192,-1.5777,-.1943;1.5584,-1.4922,-.1483;2.2735,-2.2087,-.2249;-.3003,-2.5238,-.3143;-2.0326,.264,-.0616;.9721,2.0213,.2168;.1102,2.5085,-.2575;.9721,2.285,1.285;1.9045,2.396,-.2252;1.9663,-.2326,-.0087;3.5347,.0818,.1182;4.0556,-.9641,-.2791;3.7603,1.0129,-.6506;3.8711,.4258,1.6712;3.2343,1.267,2.0309;5.3006,.7684,1.8584;5.835,1.3828,1.1177;5.7335,.8885,3.1437;7.0797,1.2312,3.2955;7.3094,2.2033,2.8185;7.2879,1.3108,4.371;7.7469,.467,2.8573;3.6233,-.425,2.3345; chk=55_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 12 12 12 14 1 1 79 12 1 1 1 14 11 1 1 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 3 0 1 1 1 2 3 1 1 0 1 0 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 24.5000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "55_p_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 571 A 571 896 646 59 58 928.0885988908 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0159249312 0.000000 1.413911 0.000000 2.240139 1.383005 0.000000 2.155551 2.177914 1.342721 0.000000 3.096550 3.179120 2.149263 1.015173 0.000000 3.312068 2.254435 1.086016 2.132290 2.594627 0.000000 2.935530 1.863338 2.911988 3.998346 4.968198 3.291782 0.000000 1.486585 2.624798 3.699778 3.580735 4.447619 4.749601 3.491969 0.000000 2.131722 2.821209 4.088066 4.256131 5.189657 5.049254 3.109246 1.097848 0.000000 2.135714 3.150752 4.204176 4.082306 4.915933 5.225003 3.863365 1.100272 1.781054 0.000000 2.127885 3.442396 4.316395 3.904334 4.619438 5.391981 4.480288 1.097763 1.798171 1.778299 0.000000 1.332317 2.219113 2.212674 1.331300 2.011418 3.237340 4.029947 2.473760 3.319774 3.000086 2.638273 0.000000 2.688922 3.808279 3.720747 2.540504 2.637124 4.656556 5.573159 3.215328 4.213968 3.575294 2.851505 1.604624 0.000000 3.525314 4.365547 3.886105 2.555792 2.174337 4.626908 6.214638 4.320499 5.256059 4.744624 3.990080 2.230125 1.234138 0.000000 2.992929 4.255682 4.411184 3.372855 3.573563 5.395360 5.870682 3.089180 3.964156 3.624763 2.353251 2.276368 1.228412 2.033232 0.000000 3.399508 4.530814 4.564045 3.512538 3.617710 5.481177 6.154872 3.614564 4.711919 3.465589 3.368267 2.623684 1.625800 2.401943 2.397418 0.000000 3.156544 4.354926 4.704741 3.894977 4.253478 5.688911 5.755398 2.996223 4.066721 2.590431 2.851773 2.831358 2.270127 3.314899 2.744395 1.114729 0.000000 4.775825 5.970581 5.961392 4.810517 4.729273 6.850510 7.597138 4.795895 5.869061 4.622275 4.303929 3.950376 2.572560 3.019959 2.954230 1.481833 2.132639 0.000000 5.130792 6.420967 6.482469 5.306338 5.233068 7.413085 8.033711 4.986628 5.994292 4.948716 4.275283 4.341052 2.825381 3.259595 2.750980 2.253625 2.758781 1.100784 0.000000 5.761404 6.893308 6.901604 5.825525 5.736859 7.746549 8.424749 5.702729 6.768670 5.298734 5.318185 5.038488 3.826144 4.238278 4.278569 2.418884 2.761845 1.361603 2.087965 0.000000 7.026263 8.207450 8.193582 7.054167 6.879323 9.033015 9.759047 6.885141 7.926519 6.515810 6.366644 6.261549 4.897282 5.171262 5.161205 3.685370 4.048153 2.333378 2.513049 1.397367 0.000000 7.188142 8.466943 8.581568 7.451998 7.354419 9.490390 9.966348 6.852947 7.834777 6.520740 6.205913 6.517285 5.102998 5.496752 5.103701 4.037002 4.254793 2.648769 2.395817 2.077943 1.106943 0.000000 7.762098 8.893861 8.896713 7.817144 7.658491 9.707579 10.373761 7.592845 8.624236 7.096641 7.161210 7.062773 5.803714 6.102925 6.144046 4.443704 4.680774 3.249110 3.563763 2.024991 1.098327 1.790910 0.000000 7.413501 8.550008 8.376118 7.153295 6.827660 9.152160 10.207824 7.435464 8.496460 7.188609 6.881586 6.489883 5.039219 5.050776 5.338235 4.053432 4.656910 2.659518 2.742387 2.076903 1.105125 1.791030 1.792765 0.000000 3.696503 4.562164 4.394486 3.401049 3.399108 5.178424 6.181017 4.183048 5.259847 3.933770 4.179013 2.876303 2.275249 2.703407 3.316236 1.106956 1.762514 2.112881 3.104902 2.614025 3.951341 4.552959 4.537555 4.251257 0.000000 C7H13BBrN2O(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 0 218.80270000000002 AuxInfo=1/0/N:8,21,16,18,3,1,2,13,7,4,12,20/CRV:4.3,5.3,6.3,7.3,8.4/rA:25nC3C3C3NHHBrCHHHNB4HHCHC3HOCHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;s16;s16;s18;s18;s20;s21;s21;s21;s16;/rC:-.7363,-.1653,.4951;-1.927,.3827,-.035;-1.6578,1.7111,-.3099;-.3776,1.9113,.0422;.1953,2.749,.0185;-2.2807,2.5023,-.7167;-3.5399,-.5109,-.3035;-.4513,-1.5517,.9498;-1.3677,-2.0233,1.3279;-.0708,-2.1588,.1148;.3149,-1.5377,1.7359;.1787,.8026,.5254;1.7238,.8163,.9581;1.9751,2.0222,1.0344;1.7749,.2789,2.0616;2.5887,.0435,-.1812;2.1955,-.988,-.3362;4.0263,-.0197,.1724;4.3444,-.2096,1.2089;4.8704,-.4751,-.7942;6.2182,-.5445,-.4318;6.374,-1.2184,.4325;6.7779,-.9403,-1.29;6.6216,.4502,-.1692;2.4899,.5387,-1.1662; 1.9519407 0.2058952 0.1955174 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= 632 631 631 632 632 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -3058.05400779364 -3058.11845906793 -0.064451274294 -3058.31773101451 -0.199271946575 -3058.31859225024 -0.000861235728 -3058.31864552887 -0.000053278634 -3058.31865422721 -0.000008698337 -3058.31865491658 -0.000000689377 -3058.31865515388 -0.000000237297 -3058.31865517754 -0.000000023656 -3058.31865518225 -0.000000004711 -3058.31865518320 -0.000000000951 -3058.31865518323 -0.000000000035 -3058.31865518323 0.000000000004 -3058.31865518327 -0.000000000038 -3058.31865518 14 0.7542 3.052092931082e+03 -9.134009215548e+03 2.095524955323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572015438 LenY= 1571597476 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. 0.7542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C N H H Br C H H H N B H H C H C H O C H H H H 13 13 13 14 1 1 79 13 1 1 1 14 11 1 1 13 1 13 1 17 13 1 1 1 1 0.00038 0.00006 -0.00006 0.00026 -0.00000 -0.00000 0.00010 0.00116 0.00014 0.00009 -0.00000 -0.00183 0.00532 -0.00008 -0.00025 -0.01363 0.02442 0.13286 -0.00681 0.02751 -0.00035 0.00182 -0.00046 0.00169 0.00820 0.43035 0.06443 -0.06488 0.08359 -0.01461 -0.00251 0.11484 1.30263 0.62539 0.41917 -0.01606 -0.59214 7.63023 -0.37318 -1.12448 -15.32082 109.15760 149.35772 -30.42572 -16.67854 -0.38795 8.15150 -2.07246 7.57334 36.65413 0.15356 0.02299 -0.02315 0.02983 -0.00521 -0.00090 0.04098 0.46481 0.22315 0.14957 -0.00573 -0.21129 2.72266 -0.13316 -0.40124 -5.46685 38.95015 53.29455 -10.85665 -5.95132 -0.13843 2.90866 -0.73950 2.70236 13.07911 0.14355 0.02149 -0.02164 0.02788 -0.00487 -0.00084 0.03831 0.43451 0.20861 0.13982 -0.00536 -0.19752 2.54517 -0.12448 -0.37509 -5.11047 36.41106 49.82037 -10.14893 -5.56336 -0.12941 2.71905 -0.69130 2.52619 12.22650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0.002639 0.001231 0.001324 0.002214 0.001423 0.000717 0.000648 0.002108 0.001117 0.002280 0.001862 0.003162 0.008455 0.003123 0.003047 0.015424 0.010399 -0.431247 -0.047561 -0.330198 0.015301 0.007906 0.007410 0.014560 0.006658 -0.001182 -0.000786 -0.000389 -0.000944 0.000011 -0.000267 -0.000752 -0.001320 -0.000491 -0.000724 -0.001302 -0.001262 -0.006043 0.000658 -0.004070 -0.008706 -0.003472 0.942209 -0.002160 0.697457 -0.007163 -0.002378 -0.003410 -0.007634 -0.008176 -0.001456 -0.000445 -0.000935 -0.001271 -0.001435 -0.000450 0.000104 -0.000788 -0.000626 -0.001556 -0.000560 -0.001901 -0.002412 -0.003781 0.001023 -0.006718 -0.006927 -0.510962 0.049722 -0.367259 -0.008138 -0.005528 -0.004000 -0.006926 0.001518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0.000135 -0.000191 -0.000563 -0.001584 -0.001875 -0.000444 0.000023 0.000834 0.000709 0.002016 0.001465 -0.001018 -0.003924 -0.006075 -0.000648 0.005950 0.006771 0.358757 0.012717 0.125684 -0.010592 -0.007467 -0.003814 0.002002 -0.003965 -0.000187 -0.000027 0.000118 -0.000632 0.000059 0.000142 0.000755 -0.001500 -0.000516 -0.000512 -0.001810 -0.000534 -0.007518 -0.003090 -0.006455 0.010847 0.004679 -0.016502 0.037146 0.000009 0.000298 0.003274 -0.005007 -0.001526 0.012731 0.000072 -0.000008 -0.000137 0.000421 0.000019 -0.000058 0.000206 0.000111 -0.000173 0.000042 -0.000674 0.000509 0.001044 0.003272 0.000621 0.002348 0.001966 -0.102850 -0.018453 -0.105523 0.000946 -0.001382 0.001523 0.000794 -0.001787 0.052 -0.2517 0.9664 -0.0218 0.9672 0.2531 0.9984 0.0342 -0.0448 -0.0015 -0.0012 0.0027 -0.199 -0.157 0.356 -0.071 -0.056 0.127 -0.066 -0.052 0.119 1 C 13 0.0937 0.9952 0.0279 0.013 -0.0292 0.9995 0.9955 -0.0933 -0.0156 -8.0E-4 -4.0E-4 0.0012 -0.108 -0.06 0.168 -0.039 -0.021 0.06 -0.036 -0.02 0.056 2 C 13 0.0085 0.2381 0.9712 0.2956 0.9272 -0.2299 0.9553 -0.289 0.0625 -0.001 -5.0E-4 0.0015 -0.13 -0.072 0.202 -0.046 -0.026 0.072 -0.043 -0.024 0.067 3 C 13 0.2706 0.8472 -0.4572 0.3206 0.3685 0.8726 0.9077 -0.3827 -0.172 -0.0017 -0.0013 0.003 -0.065 -0.051 0.116 -0.023 -0.018 0.041 -0.022 -0.017 0.039 4 N 14 -0.1699 -0.2303 0.9582 0.543 0.7895 0.286 0.8224 -0.5689 0.0091 -0.0014 -0.0013 0.0027 -0.773 -0.678 1.452 -0.276 -0.242 0.518 -0.258 -0.226 0.484 5 H 1 -0.068 0.1356 0.9884 0.3678 0.9243 -0.1015 0.9274 -0.3567 0.1127 -5.0E-4 -4.0E-4 9.0E-4 -0.249 -0.234 0.483 -0.089 -0.083 0.172 -0.083 -0.078 0.161 6 H 1 0.1573 0.9292 -0.3345 -0.5616 0.3627 0.7436 0.8123 0.0709 0.5789 -8.0E-4 -4.0E-4 0.0012 -0.11 -0.049 0.159 -0.039 -0.017 0.057 -0.037 -0.016 0.053 7 Br 79 -0.3756 0.7064 -0.6 0.1575 0.6866 0.7098 0.9133 0.1721 -0.3691 -0.0019 -0.001 0.0029 -0.249 -0.136 0.385 -0.089 -0.049 0.137 -0.083 -0.045 0.128 8 C 13 0.4062 -0.5642 0.7188 -0.1065 0.7521 0.6504 0.9076 0.3407 -0.2454 -8.0E-4 -7.0E-4 0.0015 -0.417 -0.395 0.813 -0.149 -0.141 0.29 -0.139 -0.132 0.271 9 H 1 -0.4008 0.6849 -0.6085 -0.2078 0.5789 0.7885 0.8923 0.4425 -0.0897 -0.0019 -0.0014 0.0033 -1.036 -0.742 1.778 -0.37 -0.265 0.634 -0.346 -0.247 0.593 10 H 1 -0.3941 0.9162 -0.0729 0.3794 0.2344 0.8951 0.8371 0.3251 -0.44 -0.0019 -0.0015 0.0034 -1.002 -0.802 1.805 -0.358 -0.286 0.644 -0.334 -0.268 0.602 11 H 1 -0.0059 -0.4887 0.8724 0.2506 0.8439 0.4744 0.9681 -0.2215 -0.1175 -0.0022 -0.0013 0.0035 -0.084 -0.049 0.133 -0.03 -0.018 0.048 -0.028 -0.016 0.045 12 N 14 0.4048 0.8029 0.4375 0.2624 -0.5604 0.7855 0.8759 -0.2032 -0.4376 -0.0075 -0.0057 0.0131 -1.276 -0.971 2.247 -0.455 -0.346 0.802 -0.426 -0.324 0.749 13 B 11 -0.0416 -0.4992 0.8655 0.6866 0.615 0.3877 0.7258 -0.6104 -0.3172 -0.0055 -0.0041 0.0096 -2.945 -2.168 5.113 -1.051 -0.774 1.824 -0.982 -0.723 1.705 14 H 1 0.6371 -0.1344 0.759 0.1406 0.9884 0.057 0.7578 -0.0704 -0.6486 -0.0045 -0.0041 0.0086 -2.404 -2.201 4.605 -0.858 -0.786 1.643 -0.802 -0.734 1.536 15 H 1 -0.3898 0.0668 0.9185 -0.1673 0.9756 -0.142 0.9056 0.209 0.3692 -0.0112 -0.0101 0.0212 -1.496 -1.351 2.847 -0.534 -0.482 1.016 -0.499 -0.451 0.95 16 C 13 -0.2039 -0.1138 0.9724 -0.3837 0.9231 0.0276 0.9007 0.3674 0.2318 -0.0081 -0.0062 0.0144 -4.342 -3.323 7.665 -1.549 -1.186 2.735 -1.448 -1.108 2.557 17 H 1 0.7034 -0.2191 -0.6762 0.6699 -0.1135 0.7337 0.2375 0.9691 -0.0669 -0.5271 -0.5101 1.0372 -70.734 -68.453 139.187 -25.24 -24.426 49.665 -23.594 -22.833 46.428 18 C 13 0.8999 -0.279 -0.3352 0.3294 0.9386 0.1029 0.286 -0.203 0.9365 -0.0653 3.0E-4 0.0651 -34.864 0.149 34.715 -12.44 0.053 12.387 -11.63 0.05 11.58 19 H 1 -0.314 0.1286 0.9407 0.9421 -0.0809 0.3255 0.118 0.9884 -0.0957 -0.3817 -0.341 0.7227 27.618 24.674 -52.292 9.855 8.804 -18.659 9.212 8.23 -17.443 20 O 17 0.3547 0.8948 -0.2713 0.1025 0.2512 0.9625 0.9294 -0.3692 -0.0026 -0.0116 -0.0079 0.0195 -1.563 -1.055 2.618 -0.558 -0.376 0.934 -0.521 -0.352 0.873 21 C 13 -0.4604 -0.6086 0.6462 0.1761 0.6509 0.7385 0.8701 -0.4538 0.1925 -0.0066 -0.006 0.0125 -3.5 -3.183 6.683 -1.249 -1.136 2.384 -1.167 -1.062 2.229 22 H 1 0.3368 -0.059 0.9397 0.2859 0.9573 -0.0424 0.8971 -0.283 -0.3393 -0.0059 -0.0046 0.0105 -3.143 -2.463 5.606 -1.121 -0.879 2.0 -1.048 -0.822 1.87 23 H 1 -0.1086 0.8282 -0.5498 0.0077 0.5537 0.8327 0.9941 0.0862 -0.0666 -0.0084 -0.0064 0.0148 -4.495 -3.421 7.916 -1.604 -1.221 2.825 -1.499 -1.141 2.64 24 H 1 PT2933.800S Fri Sep 6 09:50:16 2024 -483.15741 -62.70562 -56.49697 -56.49313 -56.49310 -19.25480 -14.55752 -14.53071 -10.37255 -10.36676 -10.36598 -10.31526 -10.30633 -10.29683 -10.23235 -8.84674 -6.79065 -6.66891 -6.65649 -6.65641 -2.77278 -2.76902 -2.76895 -2.75892 -2.75892 -1.21707 -1.14541 -0.98718 -0.96771 -0.89084 -0.84627 -0.83402 -0.75983 -0.73692 -0.70854 -0.70202 -0.65905 -0.60148 -0.59049 -0.58340 -0.56519 -0.53974 -0.52839 -0.52702 -0.51956 -0.51858 -0.49442 -0.47526 -0.45291 -0.44433 -0.42586 -0.40316 -0.39943 -0.39666 -0.38320 -0.35372 -0.35067 -0.33356 -0.21444 0.03109 0.05911 0.08360 0.10068 0.11430 0.13404 0.13948 0.14939 0.16029 0.16128 0.17398 0.17921 0.18747 0.19068 0.19745 0.20133 0.20838 0.21672 0.22096 0.22817 0.23636 0.25329 0.25585 0.25968 0.26355 0.27563 0.28251 0.29639 0.29931 0.30910 0.31892 0.32476 0.32674 0.33215 0.33652 0.34623 0.34863 0.35383 0.36159 0.37002 0.37818 0.39071 0.39481 0.39984 0.40738 0.42179 0.42575 0.43361 0.44079 0.45001 0.45201 0.46792 0.47329 0.47991 0.48376 0.48619 0.49412 0.50478 0.50987 0.51087 0.52244 0.52592 0.53532 0.53998 0.55022 0.55454 0.56058 0.56588 0.57724 0.57848 0.58521 0.59719 0.60247 0.60951 0.62501 0.63002 0.63742 0.64324 0.67379 0.67775 0.68576 0.69586 0.69786 0.71070 0.71877 0.72470 0.73518 0.73945 0.74806 0.76086 0.76713 0.78899 0.79381 0.80023 0.81199 0.82248 0.85765 0.86326 0.87028 0.87869 0.89759 0.90365 0.90546 0.92137 0.93100 0.94134 0.95504 0.96028 0.96806 0.98225 0.99066 1.00375 1.00828 1.02191 1.02919 1.03425 1.03696 1.05380 1.06009 1.06306 1.07574 1.07764 1.09244 1.10551 1.12024 1.13262 1.14187 1.14678 1.15996 1.16639 1.17142 1.18947 1.19986 1.20494 1.21954 1.22997 1.23457 1.24774 1.26283 1.26801 1.27182 1.27755 1.29812 1.31939 1.33028 1.34228 1.34466 1.35322 1.35620 1.38717 1.39170 1.41208 1.41737 1.42400 1.43365 1.44081 1.45271 1.45602 1.46364 1.47077 1.48051 1.49088 1.49919 1.50908 1.51520 1.52221 1.53206 1.53355 1.54236 1.55703 1.56180 1.57030 1.57255 1.57606 1.57830 1.58812 1.59881 1.60333 1.60928 1.61328 1.62181 1.62930 1.64209 1.64774 1.66721 1.67969 1.68778 1.69709 1.70608 1.71677 1.73884 1.74988 1.75508 1.76729 1.78717 1.80813 1.81251 1.82803 1.83966 1.86109 1.87585 1.88473 1.90603 1.91807 1.93169 1.95298 1.96586 1.98130 1.98839 2.01619 2.02254 2.02974 2.05655 2.07615 2.09421 2.10742 2.11459 2.15019 2.16136 2.17862 2.19135 2.22521 2.22778 2.23782 2.25693 2.28925 2.29582 2.32217 2.33631 2.35424 2.36841 2.38894 2.40518 2.42909 2.44187 2.47740 2.48302 2.48750 2.50619 2.52514 2.55107 2.57982 2.60981 2.61320 2.63315 2.63932 2.65788 2.66363 2.67548 2.69441 2.69988 2.71226 2.73341 2.75149 2.76127 2.77444 2.80118 2.80692 2.82015 2.82956 2.84059 2.86245 2.86800 2.87608 2.88277 2.89213 2.90425 2.91524 2.92742 2.93642 2.94997 2.95678 2.98873 2.98947 3.00083 3.01341 3.02001 3.03827 3.04427 3.05661 3.05874 3.08058 3.08633 3.10116 3.11961 3.14015 3.14654 3.15313 3.15563 3.18338 3.19003 3.20664 3.20910 3.23405 3.23688 3.24298 3.25250 3.26070 3.27142 3.27328 3.28783 3.29627 3.32845 3.32968 3.35010 3.35784 3.36222 3.36952 3.37838 3.39216 3.39979 3.41121 3.43005 3.44178 3.45026 3.46786 3.47521 3.49207 3.50593 3.52280 3.52767 3.54361 3.55302 3.56459 3.57614 3.59018 3.59748 3.60535 3.61476 3.62432 3.63119 3.64793 3.66503 3.67979 3.68041 3.68743 3.70897 3.71384 3.72461 3.73299 3.75016 3.76527 3.78469 3.79715 3.80148 3.80312 3.83582 3.84188 3.85488 3.87050 3.89437 3.89988 3.90575 3.92412 3.93927 3.94343 3.95642 3.98941 3.99312 4.00530 4.01266 4.01947 4.02505 4.03222 4.04714 4.05498 4.06270 4.06932 4.08708 4.09254 4.10515 4.10574 4.11970 4.13325 4.14700 4.16196 4.17242 4.17839 4.19159 4.20037 4.21567 4.21660 4.23181 4.24687 4.25728 4.26713 4.28422 4.29125 4.29865 4.31118 4.32136 4.32855 4.33889 4.34394 4.35946 4.37874 4.39733 4.40337 4.41379 4.42913 4.43684 4.46455 4.46716 4.48206 4.49841 4.51455 4.52717 4.56629 4.57681 4.57898 4.61726 4.62617 4.63997 4.65754 4.67149 4.68054 4.68200 4.71029 4.73895 4.75026 4.75760 4.77821 4.78990 4.80872 4.83307 4.84062 4.85862 4.86507 4.88320 4.89544 4.90648 4.92688 4.94584 4.95236 4.98484 4.98796 5.00433 5.02519 5.03240 5.04869 5.05855 5.07949 5.09020 5.11777 5.14303 5.15135 5.16732 5.18733 5.19357 5.20747 5.22559 5.23883 5.26210 5.29664 5.31255 5.33754 5.34542 5.35174 5.39457 5.39706 5.41058 5.42436 5.43329 5.44625 5.45296 5.47618 5.49472 5.52914 5.54790 5.56654 5.58509 5.60447 5.65916 5.66343 5.67593 5.71310 5.73568 5.74035 5.75863 5.78669 5.80478 5.81197 5.86277 5.95716 6.05184 6.06276 6.12118 6.17965 6.22706 6.25541 6.46344 6.61007 6.71402 6.82886 6.88703 6.92059 7.08393 7.20448 7.37668 7.48631 7.90204 15.91604 22.81751 23.07425 23.32816 23.49715 23.51242 23.64787 23.67581 32.74865 33.01264 44.30185 -483.15741 -62.70562 -56.49697 -56.49313 -56.49310 -19.25114 -14.55751 -14.53072 -10.37256 -10.36675 -10.36598 -10.31534 -10.30632 -10.28593 -10.23293 -8.84674 -6.79053 -6.66891 -6.65649 -6.65641 -2.77278 -2.76902 -2.76895 -2.75892 -2.75892 -1.21707 -1.13507 -0.98717 -0.96771 -0.89082 -0.84622 -0.82156 -0.75792 -0.73632 -0.70800 -0.70124 -0.64389 -0.60137 -0.58890 -0.58336 -0.55781 -0.52918 -0.52426 -0.52233 -0.51953 -0.51811 -0.49416 -0.46529 -0.45065 -0.44284 -0.42153 -0.40063 -0.39781 -0.38764 -0.36922 -0.35278 -0.34687 -0.33310 0.03110 0.05825 0.06713 0.08370 0.10064 0.11450 0.13381 0.13965 0.14910 0.16029 0.16128 0.17333 0.18034 0.18916 0.19128 0.19820 0.20282 0.21049 0.21850 0.22258 0.22895 0.23681 0.25506 0.25693 0.25945 0.26355 0.27670 0.28267 0.29738 0.30064 0.30928 0.31979 0.32486 0.32739 0.33465 0.33655 0.34647 0.35122 0.35517 0.36247 0.37086 0.37881 0.39147 0.39720 0.40601 0.41027 0.42396 0.42667 0.43574 0.44124 0.45009 0.45232 0.46864 0.47447 0.48208 0.48392 0.48736 0.49565 0.50559 0.51057 0.51106 0.52281 0.52686 0.53526 0.54181 0.55210 0.55580 0.56217 0.56631 0.57810 0.58158 0.58752 0.59923 0.60282 0.61249 0.62641 0.63110 0.63943 0.64452 0.67489 0.67842 0.68665 0.69607 0.69842 0.71059 0.71898 0.72560 0.73613 0.73955 0.74829 0.76143 0.76767 0.78962 0.79485 0.80071 0.81444 0.82323 0.85982 0.86552 0.87124 0.87959 0.89995 0.90529 0.90689 0.92382 0.93105 0.94167 0.95630 0.96022 0.96815 0.98344 0.99077 1.00420 1.01091 1.02251 1.03017 1.03421 1.03693 1.05378 1.06034 1.06601 1.07764 1.08006 1.09258 1.10738 1.12102 1.13616 1.14289 1.14796 1.16021 1.16841 1.17302 1.19036 1.20141 1.20741 1.22278 1.23342 1.23518 1.24926 1.26596 1.26903 1.27347 1.28136 1.30140 1.31913 1.33077 1.34323 1.34746 1.35378 1.35836 1.38774 1.39219 1.41453 1.41809 1.42431 1.43603 1.44164 1.45328 1.45758 1.46498 1.47115 1.48276 1.49280 1.50051 1.51000 1.51625 1.52336 1.53286 1.53457 1.54337 1.55856 1.56288 1.57138 1.57492 1.57849 1.58466 1.58880 1.60044 1.60514 1.60984 1.61371 1.62290 1.63103 1.64303 1.64863 1.67081 1.68114 1.68787 1.69751 1.70869 1.71853 1.74790 1.75063 1.75946 1.77334 1.79113 1.81043 1.82004 1.83112 1.84042 1.86358 1.87738 1.88575 1.90833 1.92055 1.93380 1.95521 1.96691 1.98389 1.98977 2.01998 2.02324 2.03078 2.05819 2.07960 2.09626 2.11166 2.11523 2.15259 2.16210 2.17902 2.19287 2.22917 2.23035 2.24183 2.26157 2.29285 2.29624 2.32274 2.33838 2.35476 2.36975 2.38989 2.40611 2.42980 2.44333 2.48054 2.48671 2.49296 2.50803 2.52664 2.55281 2.58058 2.61169 2.61511 2.63465 2.64003 2.65972 2.66454 2.67628 2.69525 2.70141 2.71319 2.73480 2.75411 2.76309 2.77659 2.80347 2.81358 2.82382 2.83087 2.84358 2.86362 2.87194 2.87853 2.88642 2.89345 2.90770 2.91890 2.93018 2.93987 2.95271 2.95797 2.99035 2.99283 3.00822 3.01438 3.02370 3.04237 3.05181 3.05737 3.06047 3.08392 3.08903 3.10251 3.12348 3.14279 3.15311 3.15478 3.16443 3.18383 3.19274 3.21142 3.21750 3.23649 3.23953 3.25141 3.26521 3.26709 3.27641 3.28350 3.29107 3.30081 3.32975 3.33254 3.35461 3.36065 3.36725 3.37227 3.38297 3.39472 3.40090 3.41396 3.43092 3.44316 3.45264 3.47403 3.47926 3.49454 3.50664 3.52702 3.53138 3.54680 3.55465 3.57106 3.58386 3.59077 3.59921 3.60962 3.61918 3.62584 3.63160 3.65059 3.67047 3.68088 3.68576 3.69118 3.71138 3.71539 3.72933 3.73639 3.75256 3.76690 3.78535 3.80056 3.80381 3.80531 3.83749 3.84396 3.85854 3.87205 3.89615 3.90124 3.90629 3.92573 3.94000 3.94443 3.95771 3.98980 3.99402 4.00665 4.01861 4.02074 4.02754 4.03449 4.04793 4.05630 4.06407 4.07174 4.08856 4.09375 4.10622 4.10728 4.12039 4.13453 4.14759 4.16472 4.17354 4.18088 4.19247 4.20342 4.21584 4.21861 4.23234 4.24852 4.25937 4.26821 4.28472 4.29380 4.30069 4.31227 4.32447 4.33042 4.33973 4.34458 4.36093 4.38177 4.39800 4.40501 4.41417 4.43129 4.43708 4.46648 4.46787 4.48480 4.50032 4.51501 4.52901 4.56744 4.57846 4.58381 4.61785 4.62840 4.64107 4.65844 4.67194 4.68150 4.68300 4.71158 4.73965 4.75144 4.75833 4.78156 4.79397 4.80990 4.83451 4.84176 4.86353 4.86936 4.88425 4.89692 4.90953 4.92892 4.94745 4.95411 4.98652 4.99253 5.00562 5.02646 5.03513 5.05007 5.06275 5.08272 5.09146 5.11870 5.14486 5.15331 5.16895 5.18759 5.19371 5.21056 5.22742 5.23981 5.26429 5.29931 5.31343 5.33824 5.34643 5.35244 5.39549 5.39926 5.41225 5.42575 5.43660 5.44821 5.45324 5.47771 5.49731 5.53164 5.54851 5.56956 5.58695 5.60599 5.65942 5.66484 5.67618 5.71387 5.73875 5.74055 5.75901 5.79225 5.80729 5.81251 5.86581 5.95723 6.05988 6.06523 6.13041 6.18796 6.22715 6.25542 6.46905 6.61489 6.71405 6.84051 6.89978 6.92060 7.09576 7.20451 7.38027 7.49114 7.90204 15.91619 22.81752 23.09228 23.32814 23.49697 23.51224 23.64794 23.67582 32.74864 33.01262 44.30529 2-A. -3.8340 1.2779 -0.7807 4.1161 -88.2754 -75.4769 -91.1533 -6.1925 0.5595 -5.3725 -3.3068 9.4916 -6.1848 -6.1925 0.5595 -5.3725 -67.1970 8.3182 -23.7242 -53.9317 -21.4794 -5.6571 -44.8930 -11.1501 -12.8062 -2.6190 -4704.6881 -512.6471 -311.2716 -38.0526 27.7111 7.1534 -21.7894 -5.3280 -9.4619 -971.4765 -953.3003 -153.1262 -19.2482 2.7215 3.4240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-09-06T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-3058.3186552 S2=0.754215 S2-1=0. S2A=0.750013 RMSD=3.446e-09 Dipole=-1.3869042,-0.7329317,-0.4021282 Quadrupole=-4.3108734,8.9081518,-4.5972784,2.504789,1.7652165,2.6249282 PG=C01 [X(C7H13B1Br1N2O1)] 0 0.887292038 0.5469036027 0.0467662918 0 -0.2513789399 -0.2831673323 -0.0696628787 0 0.2192107587 -1.5776582883 -0.1943255322 0 1.5584196512 -1.4921961987 -0.1483204559 0 2.2735288455 -2.2086679408 -0.2248889753 0 -0.3003426595 -2.523753801 -0.3143139061 0 -2.0325599362 0.2639705742 -0.0616347829 0 0.972126056 2.0212960765 0.216777319 0 0.1101678567 2.5084648483 -0.2575276823 0 0.9720581987 2.2849767566 1.2849869615 0 1.9045270974 2.3960081731 -0.2251522488 0 1.9663202975 -0.2326424119 -0.0086714672 0 3.534716213 0.0817737607 0.1181929682 0 4.0556430616 -0.964130471 -0.2790664319 0 3.7602871931 1.0129240224 -0.6506190328 0 3.8711425091 0.4258115214 1.6711522728 0 3.2343014939 1.267028324 2.0308868505 0 5.3006314109 0.7683634451 1.8583663444 0 5.8349674788 1.3828139672 1.1176497703 0 5.733523156 0.8885021108 3.1437204656 0 7.0796846552 1.2311990993 3.29551768 0 7.3093911472 2.2033039245 2.8184755334 0 7.2878992399 1.3107776727 4.3709878428 0 7.7469265495 0.4669731508 2.8572857009 0 3.6233002777 -0.4249950861 2.3345179433