Gaussian 09 GINC-KIMIK2024 CBGUSER 000197704 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 409.9953999999998 0 1 AuxInfo=1/0/N:22,7,6,9,8,11,10,13,12,17,14,18,19,16,21,15,20,1,2,5,4,3/E:(18,19)/CRV:10.3,12.3,13.3,14.3,15.3,17.3,20.2,21.1/rA:47BrBrOO1N2CCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s5;s5s15;s13;s16s17;s14;s3s4s15;s1s2s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5898.inp" -scrdir="/scratch/" chk=000197704.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000197704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 19 22 22 22 21 21 20 22 20 15 16 7 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 17 37 38 19 39 40 16 20 41 18 18 42 43 21 44 45 46 47 1.8917 1.8921 1.3772 1.4533 1.2077 1.5275 1.288 1.5346 1.5347 1.1073 1.1072 1.5347 1.1073 1.1076 1.5346 1.1073 1.1074 1.5341 1.1076 1.1073 1.5346 1.1075 1.1075 1.5362 1.1088 1.1076 1.5342 1.1078 1.1079 1.4941 1.1137 1.1107 1.4962 1.1139 1.114 1.511 1.4899 1.102 1.427 1.3436 1.0959 1.0961 1.3339 1.0976 1.0951 1.0948 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 20 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 17 17 37 12 12 12 19 19 39 5 5 16 16 20 5 15 13 13 18 16 16 17 14 14 21 3 3 4 1 1 2 3 3 3 45 45 46 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 17 37 38 37 38 38 19 39 40 39 40 40 20 41 20 41 41 18 18 18 42 42 17 43 43 21 44 44 4 15 15 2 19 19 45 46 47 46 47 47 116.4213 111.361 109.8861 109.9071 109.8578 109.8804 105.7987 111.3774 109.8664 109.8521 109.9471 109.889 105.7564 111.3655 109.8692 109.8478 109.9147 109.9102 105.7828 111.2454 109.7744 109.8467 109.9805 110.0263 105.8255 111.3212 109.843 109.8481 109.9429 109.9527 105.7849 111.3003 109.9261 109.8925 109.6329 110.1387 105.8041 111.1823 109.8104 109.801 109.9684 109.9714 105.9751 111.6696 109.9485 109.6976 108.7329 111.4885 105.0897 112.5553 109.9316 109.9365 109.6504 109.6276 104.8559 118.3849 117.4809 120.271 122.0092 113.6676 150.6019 143.8049 123.1009 115.675 121.2237 122.0512 114.9279 123.0089 123.4318 115.9787 120.5895 122.3017 107.9988 129.645 113.7233 122.6835 123.5932 102.4838 109.1044 110.0659 111.9074 112.1677 110.7791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 22 22 20 20 20 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 37 37 38 38 12 12 39 39 40 40 20 41 5 5 16 16 41 41 5 5 15 15 13 13 42 42 14 14 44 44 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 16 16 20 20 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 4 15 45 46 47 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 17 37 38 17 37 38 17 37 38 19 39 40 19 39 40 19 39 40 18 42 18 42 18 42 21 44 21 44 21 44 18 18 3 4 3 4 3 4 17 43 17 43 16 43 16 43 1 2 1 2 2.9743 -179.4695 -174.0845 67.1581 -54.5926 179.9059 -58.0224 57.9176 57.9448 -179.9836 -64.0435 -58.0898 63.9818 179.9219 179.9207 57.8961 -58.0751 -58.1018 179.8736 63.9024 57.9009 -64.1237 179.9051 179.9966 -58.0408 57.9267 57.9717 179.9343 -64.0982 -58.0365 63.9261 179.8936 179.9443 57.9317 -58.0272 -58.0575 179.9299 63.9711 57.9762 -64.0364 -179.9952 179.781 58.1175 -57.9384 57.9381 -63.7255 -179.7813 -58.2533 -179.9169 64.0273 179.9038 57.9739 -58.169 -58.1415 179.9286 63.7857 57.9358 -63.9941 179.863 -179.8674 59.3454 -55.7482 -58.0334 -178.8206 66.0858 57.9944 -62.7928 -177.8864 -179.9779 -57.434 57.504 -58.1399 64.404 179.342 58.194 -179.2621 -64.3241 141.8701 -38.3664 -96.6365 83.127 18.7633 -161.4732 179.8239 -0.188 57.1219 -122.89 -57.4843 122.5038 75.9814 -79.9411 127.9576 -54.7252 -173.8991 3.4181 -16.0913 161.2259 164.0422 -14.7307 -14.6058 166.6213 179.872 -1.455 0.1213 178.7943 179.9988 0.0081 0.0113 -179.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 249 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79908 LenC2= 11098 LenP2D= 33689. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 272 RedAO= T EigKep= 1.29D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00130 0.00169 0.00285 0.00298 0.00305 0.00308 0.00309 0.00318 0.00332 0.00504 0.00552 0.01012 0.01375 0.01685 0.01832 0.02020 0.02312 0.02628 0.02881 0.03063 0.03427 0.03434 0.03439 0.03452 0.03497 0.03561 0.03759 0.03934 0.04181 0.04214 0.04775 0.04776 0.04780 0.04784 0.04789 0.04796 0.04825 0.04900 0.05477 0.05533 0.08245 0.08260 0.08372 0.08384 0.08397 0.08398 0.08411 0.09284 0.09335 0.09905 0.10201 0.10529 0.11965 0.12185 0.12246 0.12255 0.12262 0.12289 0.12327 0.12539 0.12808 0.12967 0.15476 0.16000 0.16010 0.16038 0.16173 0.16269 0.17324 0.18761 0.19650 0.20095 0.21592 0.21884 0.21893 0.21900 0.21907 0.21911 0.21976 0.22004 0.22295 0.22476 0.23079 0.23559 0.24958 0.25165 0.25510 0.25648 0.27078 0.28692 0.28884 0.28994 0.29000 0.29004 0.29023 0.29051 0.30064 0.30756 0.32144 0.32187 0.32528 0.32599 0.32742 0.32837 0.32853 0.32854 0.32858 0.32859 0.32869 0.32873 0.32881 0.32887 0.32894 0.32900 0.32905 0.32928 0.33015 0.33437 0.33582 0.33873 0.33989 0.34124 0.34154 0.34238 0.34277 0.34625 0.36948 0.38604 0.41946 0.50750 0.56441 0.60768 0.62080 0.94989 RFO step: Lambda=-1.81066157D-08. 1 2 0.00097702 0.00000053 0.00000036 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.70326 3.69434 2.65101 2.79997 2.36857 3.09353 2.47158 2.92051 2.92048 2.09766 2.09796 2.92014 2.09759 2.09721 2.92014 2.09764 2.09732 2.91963 2.09725 2.09809 2.91988 2.09717 2.09813 2.94019 2.09318 2.09616 2.93562 2.09628 2.09355 2.84366 2.09979 2.09145 2.85635 2.09821 2.08701 2.82045 2.81230 2.06593 2.71952 2.58464 2.08182 2.07531 2.55761 2.07899 2.07674 2.08438 2.08512 2.01132 1.97602 1.90680 1.90804 1.90627 1.90789 1.85491 1.97451 1.90792 1.90713 1.90798 1.90764 1.85484 1.97435 1.90773 1.90696 1.90863 1.90730 1.85507 1.97181 1.90701 1.90879 1.90788 1.90895 1.85580 1.97298 1.90732 1.90834 1.90670 1.90914 1.85568 1.96168 1.91603 1.91124 1.90505 1.90785 1.85913 1.95878 1.91158 1.91489 1.91221 1.90356 1.86018 1.96160 1.88444 1.91508 1.90565 1.92759 1.86650 1.95728 1.89758 1.91506 1.89297 1.93173 1.86653 2.02252 2.01135 2.09922 2.11644 2.03065 2.49525 2.54531 2.18762 2.03445 2.06089 2.12700 2.04309 2.11309 2.22768 2.02605 2.02935 2.15368 1.91271 2.21679 1.98742 2.13022 2.16555 1.82994 1.92281 1.92751 1.93998 1.94041 1.90263 0.01165 -3.13339 -3.13595 1.05851 -1.04429 3.14031 -1.01237 1.01082 1.01179 -3.14089 -1.11770 -1.01136 1.11914 -3.14085 -3.13473 1.01737 -1.00590 -1.00592 -3.13700 1.12292 1.01686 -1.11423 -3.13749 -3.12980 -1.00191 1.02285 1.02292 -3.13238 -1.10761 -1.00060 1.12729 -3.13113 3.13265 1.00526 -1.01928 -1.01995 3.13584 1.11130 1.00401 -1.12338 3.13526 -3.13821 1.02114 -1.01417 1.01758 -1.10626 -3.14157 -1.00776 -3.13161 1.11627 -3.13990 1.01540 -1.02071 -1.01216 -3.14005 1.10703 1.01248 -1.11540 3.13167 3.11546 1.01263 -1.01573 -1.03764 -3.14047 1.11436 0.98949 -1.11334 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0.00021 0.00013 0.00020 0.00019 -0.00006 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00018 0.00013 0.00009 0.00003 0.00011 0.00005 -0.00010 -0.00023 -0.00033 -0.00043 -0.00039 -0.00049 -0.00027 -0.00037 -0.00012 -0.00011 0.00013 0.00014 0.00008 0.00007 0.00005 0.00004 0.00003 -0.00002 0.00009 0.00004 -0.00008 0.00002 -0.00005 0.00001 0.00001 0.00015 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 0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00005 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00008 0.00004 0.00000 0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00007 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00004 0.00002 0.00007 -0.00006 -0.00008 -0.00006 0.00034 0.00029 0.00029 0.00029 0.00025 0.00025 0.00028 0.00024 0.00024 -0.00024 -0.00019 -0.00020 -0.00019 -0.00014 -0.00015 -0.00018 -0.00013 -0.00014 -0.00012 -0.00009 -0.00009 -0.00007 -0.00004 -0.00004 -0.00008 -0.00005 -0.00005 0.00043 0.00036 0.00036 0.00038 0.00031 0.00031 0.00038 0.00031 0.00031 0.00038 0.00037 0.00036 0.00036 0.00034 0.00033 0.00035 0.00034 0.00032 0.00007 0.00013 0.00010 0.00013 0.00019 0.00016 0.00014 0.00020 0.00017 -0.00014 -0.00012 -0.00013 -0.00011 -0.00009 -0.00011 -0.00011 -0.00009 -0.00010 0.00042 0.00037 0.00043 0.00036 0.00030 0.00037 0.00036 0.00031 0.00037 -0.00016 -0.00011 -0.00020 -0.00015 -0.00016 -0.00012 0.00098 0.00097 0.00103 0.00101 0.00097 0.00096 0.00019 0.00000 -0.00060 -0.00055 -0.00063 -0.00058 -0.00046 -0.00041 -0.00020 -0.00018 -0.00040 -0.00037 0.00006 0.00003 0.00002 -0.00001 -0.00010 -0.00015 -0.00009 -0.00014 -0.00008 0.00000 -0.00005 -0.00002 -0.00001 0.00029 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 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00005 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00003 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00003 0.00000 -0.00005 0.00000 -0.00005 -0.00001 0.00000 0.00004 0.00001 0.00002 -0.00005 0.00007 -0.00004 0.00000 0.00000 0.00003 -0.00008 -0.00010 0.00000 0.00001 0.00006 -0.00007 -0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00015 0.00009 0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00003 -0.00007 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00009 -0.00009 -0.00010 0.00018 0.00015 0.00013 0.00015 0.00012 0.00010 0.00014 0.00011 0.00009 -0.00020 -0.00017 -0.00016 -0.00017 -0.00015 -0.00013 -0.00016 -0.00013 -0.00012 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00021 0.00016 0.00015 0.00018 0.00013 0.00012 0.00016 0.00011 0.00010 0.00034 0.00032 0.00032 0.00031 0.00030 0.00030 0.00031 0.00029 0.00029 0.00017 0.00016 0.00015 0.00021 0.00019 0.00019 0.00023 0.00022 0.00021 0.00006 0.00005 0.00004 0.00008 0.00007 0.00006 0.00008 0.00007 0.00006 0.00052 0.00054 0.00059 0.00051 0.00053 0.00058 0.00049 0.00050 0.00056 -0.00022 -0.00014 -0.00024 -0.00017 -0.00019 -0.00012 0.00116 0.00110 0.00111 0.00105 0.00108 0.00101 0.00009 -0.00022 -0.00093 -0.00098 -0.00102 -0.00107 -0.00073 -0.00078 -0.00033 -0.00029 -0.00027 -0.00023 0.00014 0.00010 0.00006 0.00002 -0.00007 -0.00017 0.00000 -0.00010 3.70318 3.69433 2.65096 2.79995 2.36856 3.09383 2.47158 2.92051 2.92047 2.09766 2.09796 2.92014 2.09759 2.09721 2.92014 2.09764 2.09732 2.91964 2.09725 2.09809 2.91986 2.09718 2.09813 2.94021 2.09318 2.09616 2.93565 2.09626 2.09356 2.84366 2.09978 2.09144 2.85639 2.09819 2.08701 2.82043 2.81229 2.06592 2.71954 2.58463 2.08182 2.07531 2.55763 2.07896 2.07674 2.08438 2.08512 2.01130 1.97598 1.90682 1.90804 1.90630 1.90789 1.85491 1.97453 1.90791 1.90713 1.90795 1.90766 1.85484 1.97440 1.90769 1.90698 1.90860 1.90730 1.85507 1.97179 1.90703 1.90877 1.90789 1.90895 1.85580 1.97292 1.90735 1.90833 1.90676 1.90913 1.85568 1.96169 1.91604 1.91123 1.90505 1.90784 1.85913 1.95883 1.91155 1.91492 1.91222 1.90351 1.86018 1.96155 1.88443 1.91507 1.90568 1.92760 1.86652 1.95723 1.89764 1.91502 1.89297 1.93172 1.86656 2.02244 2.01125 2.09922 2.11645 2.03071 2.49518 2.54523 2.18761 2.03445 2.06090 2.12701 2.04307 2.11310 2.22753 2.02615 2.02941 2.15366 1.91274 2.21678 1.98746 2.13024 2.16548 1.82994 1.92283 1.92754 1.93997 1.94039 1.90262 0.01170 -3.13339 -3.13604 1.05842 -1.04439 3.14049 -1.01223 1.01096 1.01194 -3.14078 -1.11759 -1.01122 1.11924 -3.14076 -3.13493 1.01720 -1.00606 -1.00609 -3.13715 1.12279 1.01670 -1.11436 -3.13761 -3.12984 -1.00194 1.02283 1.02290 -3.13238 -1.10761 -1.00061 1.12730 -3.13112 3.13286 1.00542 -1.01913 -1.01977 3.13597 1.11142 1.00417 -1.12327 3.13536 -3.13787 1.02146 -1.01385 1.01789 -1.10597 -3.14127 -1.00746 -3.13132 1.11656 -3.13973 1.01556 -1.02055 -1.01196 -3.13985 1.10722 1.01271 -1.11518 3.13189 3.11552 1.01268 -1.01568 -1.03756 -3.14040 1.11442 0.98957 -1.11327 3.14155 -3.10435 -1.01124 1.02461 -0.97684 1.11627 -3.13106 1.05313 -3.13695 -1.10109 2.11180 -1.00617 -2.08085 1.08436 -0.03315 3.13206 -2.09917 1.02640 2.08818 -1.06943 0.04565 -3.11197 1.40534 -1.43763 2.45291 -0.69234 -2.85244 0.28550 0.00469 -3.14056 -3.13185 0.01397 0.01213 -3.12523 -3.12213 0.01506 -0.00448 3.13271 3.12946 -0.01154 0.00392 -3.13708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.006463 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.967384e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 19 22 22 22 21 21 20 22 20 15 16 7 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 17 37 38 19 39 40 16 20 41 18 18 42 43 21 44 45 46 47 1.9597 1.955 1.4029 1.4817 1.2534 1.637 1.3079 1.5455 1.5455 1.11 1.1102 1.5453 1.11 1.1098 1.5453 1.11 1.1099 1.545 1.1098 1.1103 1.5451 1.1098 1.1103 1.5559 1.1077 1.1092 1.5535 1.1093 1.1079 1.5048 1.1112 1.1067 1.5115 1.1103 1.1044 1.4925 1.4882 1.0932 1.4391 1.3677 1.1017 1.0982 1.3534 1.1002 1.099 1.103 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 20 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 17 17 37 12 12 12 19 19 39 5 5 16 16 20 5 15 13 13 18 16 16 17 14 14 21 3 3 4 1 1 2 3 3 3 45 45 46 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 17 37 38 37 38 38 19 39 40 39 40 40 20 41 20 41 41 18 18 18 42 42 17 43 43 21 44 44 4 15 15 2 19 19 45 46 47 46 47 47 115.2401 113.2176 109.2515 109.3228 109.221 109.3142 106.2783 113.1308 109.316 109.2703 109.319 109.2999 106.2745 113.1221 109.3046 109.261 109.3562 109.2804 106.2877 112.9767 109.2638 109.3654 109.3133 109.3745 106.3296 113.0434 109.2812 109.3399 109.2459 109.3857 106.3228 112.3961 109.7807 109.5062 109.1512 109.3118 106.5203 112.2301 109.5256 109.715 109.5618 109.0661 106.5805 112.3915 107.9707 109.7258 109.1855 110.4428 106.9426 112.1438 108.7233 109.7249 108.4592 110.6799 106.9441 115.8816 115.2417 120.2764 121.2629 116.3478 142.9675 145.8353 125.3412 116.5654 118.0803 121.868 117.0607 121.0709 127.6365 116.0843 116.2734 123.397 109.59 127.0126 113.8709 122.0524 124.0767 104.848 110.1689 110.4379 111.1527 111.1772 109.0128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 22 22 20 20 20 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 37 37 38 38 12 12 39 39 40 40 20 41 5 5 16 16 41 41 5 5 15 15 13 13 42 42 14 14 44 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 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-63.8404 -179.765 -179.3243 -57.4053 58.6052 58.6089 -179.4721 -63.4616 -57.3299 64.5891 -179.4004 179.4877 57.5973 -58.4005 -58.4391 179.6705 63.6727 57.5253 -64.3651 179.6371 -179.806 58.5069 -58.1076 58.3029 -63.3842 -179.9988 -57.7407 -179.4278 63.9577 -179.9029 58.1784 -58.4822 -57.9927 -179.9114 63.428 58.0109 -63.9077 179.4317 178.5027 58.0193 -58.1969 -59.4522 -179.9356 63.8482 56.6937 -63.7897 179.9941 -177.8963 -57.9707 58.672 -55.9983 63.9273 -179.4299 60.3118 -179.7626 -63.1199 121.0099 -57.6412 -119.2102 62.1387 -1.8883 179.4606 -120.3404 58.7454 119.5802 -61.334 2.5535 -178.3607 80.5151 -82.3575 140.5947 -39.6119 -163.3742 16.4191 0.3108 -179.8958 -179.423 0.8173 0.7102 -179.0495 -178.8928 0.8574 -0.2603 179.4899 179.3089 -0.6516 0.2246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.9953999999998 AuxInfo=1/0/N:22,7,6,9,8,11,10,13,12,17,14,18,19,16,21,15,20,1,2,5,4,3/E:(18,19)/CRV:10.3,12.3,13.3,14.3,15.3,17.3,20.2,21.1/rA:47BrBrOO1N2CCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s5;s5s15;s13;s16s17;s14;s3s4s15;s1s2s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.168427 0.000000 18.936883 18.486723 0.000000 17.345905 16.906945 2.265630 0.000000 18.874694 17.930177 3.558869 3.185562 0.000000 9.213964 8.031089 10.618740 9.083881 9.931880 0.000000 10.395282 9.463191 9.106227 7.567683 8.571272 1.534607 0.000000 7.863684 7.045227 11.451328 9.877275 11.077991 1.534689 2.534952 0.000000 11.728315 10.528456 8.424406 6.974401 7.470110 2.535231 1.534728 3.899874 0.000000 6.715462 5.568392 12.937948 11.368254 12.422921 2.535010 3.899614 1.534597 5.070242 0.000000 12.925925 11.928314 6.897195 5.461199 6.089248 3.898124 2.532787 5.067738 1.534062 6.394421 0.000000 5.335902 4.751967 13.862421 12.275196 13.594458 3.899197 5.069182 2.534231 6.395874 1.534554 7.601967 0.000000 14.249352 13.040388 6.482415 5.252557 5.079243 5.070032 3.898982 6.395845 2.534805 7.605041 1.536166 8.913614 0.000000 4.263987 3.221828 15.323123 13.738420 14.925865 5.066786 6.393266 3.896922 7.602018 2.531776 8.909566 1.534168 10.136817 0.000000 18.420326 17.613429 2.320516 2.444349 1.527536 9.590746 8.159294 10.656478 7.170557 12.057998 5.696838 13.167263 4.867781 14.545702 0.000000 17.711125 16.725433 3.739648 3.046078 1.288021 8.710938 7.360426 9.882982 6.229098 11.216389 4.852337 12.409865 3.816444 13.729718 1.510976 0.000000 15.432668 14.386646 5.045279 3.935164 3.704509 6.363280 5.040095 7.575022 3.864770 8.882362 2.507407 10.109243 1.494084 11.405419 3.378211 2.424215 0.000000 16.561392 15.443436 4.866347 3.830887 2.626434 7.460822 6.191828 8.711969 4.952173 9.982641 3.693982 11.238122 2.496052 12.506704 2.792786 1.427034 1.343631 0.000000 2.843126 2.855241 16.309696 14.718048 16.105376 6.373814 7.589363 5.054502 8.894188 3.873006 10.122119 2.520565 11.420492 1.496207 15.677069 14.926979 12.629244 13.751937 0.000000 18.104724 17.551055 1.377219 1.207746 2.591767 9.622146 8.118809 10.515049 7.372506 11.985982 5.841153 12.963231 5.380979 14.405548 1.489949 2.602440 3.931833 3.673397 15.435953 0.000000 1.891746 1.892115 17.623904 16.032219 17.358394 7.549484 8.831190 6.304068 10.083405 5.017082 11.359791 3.788293 12.617354 2.493424 16.953864 16.173948 13.863151 14.972119 1.333924 16.742353 0.000000 18.946475 18.739104 1.453288 2.684658 4.822534 11.062533 9.531390 11.727476 9.061724 13.247230 7.550409 14.037161 7.394515 15.536434 3.682640 4.990761 6.039469 6.017998 16.417031 2.406238 17.745348 0.000000 9.376107 7.977741 11.022061 9.377185 9.999673 1.107336 2.176526 2.176236 2.766120 2.766694 4.192742 4.193488 5.188604 5.186713 9.826428 8.812561 6.543761 7.505228 6.552934 9.934827 7.655645 11.529669 0.000000 9.374326 7.972693 10.907654 9.543391 10.209630 1.107218 2.176708 2.176437 2.767555 2.765398 4.193777 4.193355 5.191991 5.185010 9.821575 8.951542 6.547383 7.671404 6.551857 9.963863 7.653127 11.426741 1.766278 0.000000 10.423342 9.695661 8.821066 7.447781 8.702393 2.176242 1.107293 2.766076 2.177382 4.193263 2.764427 5.188307 4.194963 6.576211 8.100226 7.484000 5.165872 6.425595 7.673597 7.963370 8.942913 9.160208 3.093634 2.540010 0.000000 10.423845 9.699011 8.962929 7.234391 8.456271 2.176283 1.107593 2.765138 2.176863 4.193420 2.764161 5.187443 4.192135 6.576672 8.107167 7.318404 5.162537 6.227564 7.673492 7.927893 8.944081 9.288883 2.540116 3.093854 1.766049 0.000000 7.902077 7.356380 11.224134 9.783772 11.178184 2.176358 2.765141 1.107304 4.193788 2.176860 5.186128 2.766255 6.579414 4.192013 10.609748 9.973874 7.657981 8.878303 5.181576 10.393715 6.461213 11.425946 3.093474 2.540685 2.533571 3.086702 0.000000 7.903268 7.359872 11.337520 9.623983 10.988205 2.176165 2.766277 1.107413 4.193421 2.176884 5.186548 2.765582 6.577566 4.192566 10.615913 9.850709 7.656111 8.736234 5.181869 10.367952 6.462869 11.531356 2.538667 3.093476 3.090127 2.533610 1.766222 0.000000 11.854169 10.486369 8.928180 7.352586 7.561280 2.765272 2.175374 4.192232 1.107567 5.188377 2.177430 6.577561 2.766553 7.680782 7.484110 6.371846 4.156871 5.020479 9.021543 7.776884 10.161345 9.626804 2.533350 3.090615 3.093646 2.538448 4.733546 4.390145 0.000000 11.854621 10.483420 8.786441 7.563611 7.835433 2.765366 2.176072 4.193726 1.107262 5.188668 2.177788 6.579077 2.769655 7.680905 7.476666 6.561136 4.160574 5.263550 9.022425 7.813679 10.160961 9.503781 3.087807 2.535203 2.541222 3.093771 4.394024 4.734498 1.766809 0.000000 6.937426 5.491280 13.270763 11.603970 12.476641 2.765162 4.193365 2.176113 5.188483 1.107534 6.577443 2.177356 7.683578 2.764512 12.245767 11.294857 9.011745 10.015086 4.162264 12.238201 5.176298 13.639796 2.534091 3.086989 4.734290 4.393315 3.093857 2.540293 5.067441 5.365927 0.000000 6.935211 5.486135 13.174375 11.737190 12.644893 2.765981 4.193100 2.176140 5.189492 1.107482 6.577700 2.177443 7.685883 2.763003 12.240953 11.403060 9.013969 10.139941 4.161066 12.260442 5.173476 13.551029 3.090578 2.533645 4.391589 4.734252 2.539913 3.093914 5.368523 5.068849 1.766486 0.000000 12.949723 12.117047 6.706764 4.988700 5.925629 4.193495 2.765680 5.187733 2.177645 6.578650 1.108784 7.682242 2.175726 9.042940 5.621635 4.787871 2.745315 3.753150 10.186201 5.572465 11.448602 7.241801 4.393189 4.736362 3.089473 2.533457 5.365723 5.067064 2.540744 3.096284 6.707396 6.936287 0.000000 12.947449 12.112602 6.516805 5.294492 6.273452 4.191498 2.763266 5.186176 2.176349 6.576632 1.107628 7.680873 2.181348 9.040731 5.612841 5.038792 2.752414 4.074657 10.184387 5.623897 11.445834 7.076657 4.733434 4.392435 2.531748 3.086653 5.065316 5.365286 3.094814 2.542179 6.933952 6.704995 1.767822 0.000000 5.393060 5.202997 13.674055 12.198818 13.675083 4.192321 5.186857 2.764162 6.578093 2.175874 7.680198 1.107822 9.045128 2.177559 13.128262 12.481222 10.170393 11.366441 2.767082 12.863746 4.045133 13.784924 4.733984 4.392432 5.066759 5.364483 2.533188 3.087602 6.934145 6.707467 3.094243 2.540304 7.802330 7.598503 0.000000 5.394726 5.206023 13.769303 12.072744 13.521086 4.192621 5.188573 2.765592 6.578406 2.175786 7.681483 1.107867 9.044393 2.177631 13.134592 12.383901 10.169915 11.256446 2.767563 12.844639 4.047033 13.874775 4.390795 4.734112 5.368760 5.067559 3.091016 2.533949 6.704204 6.935835 2.538673 3.094239 7.601011 7.803308 1.769238 0.000000 14.368845 13.021791 6.926391 5.999056 5.588455 5.204744 4.205368 6.593428 2.780398 7.700699 2.183455 9.061050 1.113687 10.212478 5.289470 4.322292 2.131046 3.055919 11.536195 5.953612 12.695611 7.911315 5.386233 5.086772 4.401729 4.745900 6.719666 6.949603 3.109766 2.551605 7.823162 7.620404 3.100102 2.541704 9.152248 9.323005 0.000000 14.333834 12.981082 7.155221 5.780029 5.245477 5.167561 4.178757 6.560720 2.746604 7.662568 2.177970 9.025932 1.110673 10.174107 5.349412 4.077103 2.163708 2.659671 11.500090 5.955711 12.658370 8.107984 5.045966 5.344183 4.723965 4.385223 6.919776 6.692645 2.512705 3.064356 7.580029 7.782117 2.551688 3.098531 9.289181 9.121286 1.765763 0.000000 4.612087 3.080193 15.521434 14.043632 15.107197 5.182185 6.573450 4.190111 7.677459 2.761138 9.038261 2.181661 10.192712 1.113922 14.694382 13.878576 11.503990 12.628034 2.144851 14.632504 2.803853 15.795490 5.361395 5.059686 6.702485 6.932280 4.391893 4.734521 7.798244 7.594884 3.083980 2.526059 9.303476 9.131529 2.548124 3.100972 10.146451 10.258943 0.000000 4.613017 3.084964 15.605746 13.934962 14.968925 5.183218 6.575466 4.191592 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2.179330 7.804760 2.794952 12.321979 11.361929 9.147235 10.072056 4.211119 12.399263 5.067390 13.651371 2.571357 3.130499 4.783492 4.436434 3.095950 2.536805 5.144426 5.459303 0.000000 7.100298 5.951016 13.164450 12.136962 12.750881 2.811917 4.255088 2.181046 5.282191 1.110284 6.690112 2.181519 7.820545 2.797490 12.346695 11.508522 9.158867 10.249623 4.192054 12.443812 5.360501 13.555440 3.132482 2.586178 4.450384 4.787161 2.534466 3.096087 5.452216 5.172262 1.776775 0.000000 12.853123 11.562871 6.669863 5.295420 5.845076 4.253374 2.815492 5.283175 2.184551 6.686098 1.107664 7.818486 2.185965 9.194116 5.574983 4.685965 2.786277 3.597693 10.346963 5.661355 11.300280 7.262840 4.438716 4.790985 3.147210 2.582227 5.471772 5.159432 2.536770 3.098785 6.799989 7.045635 0.000000 12.950306 11.949575 6.419385 5.643507 6.262635 4.254249 2.808698 5.281858 2.182189 6.691065 1.109241 7.824247 2.189220 9.203882 5.584791 4.988008 2.768007 4.024942 10.347937 5.710996 11.444206 7.035724 4.784857 4.453659 2.585378 3.123618 5.170486 5.451929 3.096764 2.538500 7.034785 6.824741 1.776539 0.000000 5.347209 5.228110 13.657607 12.587038 13.761644 4.255277 5.285120 2.810961 6.692425 2.182597 7.826205 1.109302 9.208481 2.190382 13.222988 12.556623 10.350618 11.444290 2.763890 13.037465 4.005726 13.777669 4.784293 4.452889 5.172415 5.459662 2.587346 3.128550 7.036051 6.823544 3.096434 2.538778 7.954136 7.757606 0.000000 5.127041 4.295848 13.762687 12.420383 13.564431 4.254201 5.282942 2.815728 6.687533 2.183964 7.817332 1.107859 9.199594 2.182879 13.206028 12.427980 10.345506 11.290634 2.789273 13.001770 3.599920 13.879678 4.439695 4.792111 5.467864 5.161230 3.146110 2.584077 6.803799 7.047157 2.535266 3.098583 7.743239 7.948894 1.777440 0.000000 14.440053 13.038266 6.959210 6.412288 5.737419 5.249921 4.223588 6.657563 2.783049 7.790780 2.173073 9.171192 1.111163 10.343624 5.405692 4.477226 2.144318 3.251225 11.669296 6.157378 12.757699 7.991727 5.430877 5.131338 4.415870 4.761371 6.783754 7.008524 3.113415 2.545264 7.907449 7.717508 3.088849 2.523554 9.272284 9.434939 0.000000 14.380392 12.710201 7.182536 6.101447 5.257924 5.275823 4.254863 6.685933 2.810353 7.813281 2.192725 9.193616 1.106745 10.361707 5.380252 4.119206 2.157011 2.683903 11.695703 6.101668 12.655689 8.187706 5.153633 5.452200 4.792650 4.450978 7.043608 6.810497 2.580573 3.126727 7.724936 7.939717 2.544853 3.104061 9.465075 9.289539 1.782222 0.000000 4.936301 4.123575 15.525729 14.449507 15.222663 5.256012 6.666845 4.232872 7.797027 2.788978 9.179180 2.180233 10.354313 1.110327 14.816512 13.996015 11.677855 12.748949 2.140162 14.829108 3.256695 15.808057 5.428310 5.140005 6.798202 7.017307 4.430532 4.769540 7.907109 7.726078 3.110883 2.553877 9.442082 9.283852 2.537026 3.092773 10.271291 10.440947 0.000000 4.681188 2.840139 15.630130 14.316097 15.059063 5.272299 6.680290 4.250371 7.809587 2.807884 9.187034 2.188837 10.362949 1.104396 14.815266 13.895450 11.688892 12.626691 2.164116 14.810124 2.728675 15.907404 5.145786 5.454814 7.039260 6.801239 4.790027 4.443108 7.718808 7.941920 2.574466 3.129906 9.279400 9.458701 3.102520 2.535387 10.435620 10.299246 1.779681 0.000000 18.901675 17.830902 2.467587 3.371062 2.324093 10.197745 8.760816 11.299815 7.730011 12.711155 6.262097 13.852484 5.379440 15.243861 1.093243 2.261937 3.905031 3.448494 16.379906 2.203202 17.434306 3.948468 10.482763 10.348691 8.627757 8.789977 11.201484 11.318449 8.109732 7.918603 12.934368 12.838498 6.303939 6.062616 13.780834 13.876148 5.668804 5.909906 15.332073 15.432056 0.000000 15.575631 14.474059 4.388433 4.026239 3.932955 6.748140 5.340255 7.885239 4.307994 9.265510 2.869152 10.446526 2.227295 11.806496 3.118008 2.657896 1.101652 2.121988 12.978438 3.650168 14.056201 5.411974 7.091625 6.877077 5.229929 5.510807 7.815040 7.997928 4.835000 4.497284 9.512307 9.365583 3.179673 2.644586 10.402129 10.540084 2.586081 3.126276 11.867288 12.003217 3.474785 0.000000 16.448414 14.795295 5.812949 4.631982 2.988896 7.550617 6.348634 8.839826 5.083502 10.071884 3.968887 11.364374 2.819636 12.607707 3.656539 2.171422 2.151086 1.098206 13.878186 4.571260 14.785403 6.949906 7.428037 7.847807 6.762118 6.271519 9.145451 8.782209 4.908227 5.511164 9.973840 10.302873 3.837135 4.590532 11.611539 11.325188 3.562131 2.492115 12.776392 12.532680 4.320061 3.110566 0.000000 2.958318 3.925407 16.238023 15.139524 16.370598 6.743041 7.884871 5.339772 9.261159 4.301901 10.444780 2.869129 11.805974 2.226512 15.851956 15.177021 12.977052 14.051883 1.100154 15.632325 2.088135 16.290070 7.085900 6.864969 7.812642 8.006580 5.227527 5.520567 9.508547 9.355006 4.830192 4.482099 10.545111 10.397879 2.640446 3.194331 11.847794 12.004937 2.568009 3.126411 16.418109 13.042360 14.174922 0.000000 19.222283 18.813012 2.058548 3.806702 5.759997 11.768972 10.243643 12.410101 9.805177 13.938050 8.322891 14.710821 8.207021 16.231650 4.420104 5.788176 6.886920 6.843441 17.067116 3.318288 18.101171 1.098962 12.318435 12.068315 9.760709 10.070759 12.019762 12.262745 10.466315 10.151368 14.399474 14.196348 8.117937 7.708479 14.389933 14.598003 8.622577 8.985803 16.436103 16.628784 4.385605 6.062402 7.807011 16.885615 0.000000 19.034540 18.453724 2.130489 2.731301 5.045566 11.626697 10.082652 12.264965 9.649622 13.805679 8.138732 14.575222 8.036800 16.105864 4.087087 5.280711 6.692640 6.393576 16.944415 2.728856 17.889692 1.103009 12.052601 12.066992 9.754297 9.739087 12.002121 11.979370 10.168012 10.165771 14.160745 14.183231 7.716745 7.714447 14.361057 14.346544 8.656597 8.652877 16.413165 16.410469 4.434635 6.090715 7.206513 16.852435 1.816364 0.000000 17.556266 17.117850 2.134161 2.715675 5.372000 10.271883 8.741518 10.835839 8.438767 12.376660 6.984566 13.103653 7.103360 14.638060 4.093281 5.157638 5.909572 5.976257 15.448371 2.727211 16.440568 1.103400 10.808589 10.671164 8.287099 8.465960 10.478135 10.609783 9.092908 8.909809 12.820364 12.714415 6.647043 6.393467 12.815782 12.928741 7.657847 7.869819 14.907221 15.014174 4.448307 5.142814 6.910114 15.297921 1.816953 1.796414 0.000000 0.3889003 0.0220947 0.0214691 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79908 LenC2= 11025 LenP2D= 33452. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 272 RedAO= T EigKep= 1.18D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 246 246 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -892.990018941297 -892.975502759256 0.014516182041 -893.345761948151 -0.370259188895 -893.155274028739 0.190487919413 -893.445693314656 -0.290419285917 -893.462507291876 -0.016813977220 -893.464726838962 -0.002219547086 -893.465070855436 -0.000344016474 -893.465147049411 -0.000076193975 -893.465150133166 -0.000003083755 -893.465150670379 -0.000000537214 -893.465150831007 -0.000000160628 -893.465150834835 -0.000000003828 -893.465150835486 -0.000000000651 -893.465150835538 -0.000000000052 -893.465150835526 0.000000000013 -893.465150836 16 8.721751457074e+02 -4.960147193772e+03 1.748950938248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679688. IVT= 243860 IEndB= 243860 NGot= 939524096 MDV= 250017481 LenX= 250017481 LenY= 249943056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.96093639e-01 2.03932654e-02 -1.02370153e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018173077 0.019814567 0.004647195 -0.005078550 -0.022946278 -0.004736395 0.013602744 -0.004537103 -0.015171546 -0.044777771 0.017136922 0.054780387 0.028839063 -0.027449163 0.031299315 0.001016167 0.005769552 0.001252977 -0.000819430 -0.005509240 -0.000798150 -0.001205932 -0.005539399 -0.001049181 0.001175722 0.005200862 0.001168020 0.000020850 0.005530946 0.001224512 -0.001200130 -0.002215602 0.000184571 -0.001329406 -0.002236990 -0.000431387 -0.002126744 -0.003695165 -0.000171469 0.004032101 -0.008419211 -0.001840048 -0.012077246 0.012780775 -0.019473768 -0.012046707 0.021463446 -0.019759113 -0.015053238 0.000247733 -0.008695129 0.023348004 -0.013777052 0.014364795 0.015346957 0.003503833 0.000302629 0.032277169 -0.025627730 -0.042787430 -0.003065937 0.006101054 0.001421822 0.004089293 0.003086489 -0.005066649 0.000048066 -0.000252486 0.001866841 -0.000051673 0.000454295 -0.001932316 -0.000000932 0.000224670 -0.001929314 0.000053426 -0.000632983 0.001590800 -0.000046619 0.000259263 -0.001910259 0.000022879 -0.000544079 0.001769010 0.000160346 -0.000150453 0.001720194 0.000131572 0.000295310 -0.002047986 -0.000096978 -0.000195280 0.001770775 -0.000164872 0.000499434 -0.001756708 -0.000104253 -0.001164520 0.000141747 0.000073185 -0.000042676 -0.001694321 -0.000131055 -0.000118918 -0.001495721 -0.000083398 -0.000691286 0.001301836 -0.001807583 0.002494993 -0.000490800 0.002035903 0.001906582 -0.000684494 0.001300953 0.001071867 0.001768112 0.001207656 0.001690786 -0.001287717 -0.000693996 -0.002145379 0.005190441 0.004266800 0.001985978 -0.000598379 -0.005558802 -0.001542031 0.000775203 -0.004456467 0.001083935 0.000360779 0.000655523 0.007114162 0.000691650 0.000794316 0.004737955 0.004887238 -0.004347900 0.004977621 0.001327429 0.054780387 0.010992441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.485778643963 -893.485798362036 -0.000019718073 -893.485798302354 0.000000059681 -893.485798415988 -0.000000113634 -893.485798587363 -0.000000171375 -893.485798592410 -0.000000005047 -893.485798593192 -0.000000000782 -893.485798593247 -0.000000000055 -893.485798593250 -0.000000000003 -893.485798593 9 8.712228536274e+02 -4.927145660490e+03 1.733025844609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679688. IVT= 243860 IEndB= 243860 NGot= 939524096 MDV= 250017481 LenX= 250017481 LenY= 249943056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.21677 0.77648 1.15974 1.11491 1.37178 0.36834 0.32374 0.53739 0.01323 0.01509 0.01933 1.21667 0.78575 1.36891 1.12064 1.16249 0.53209 0.32606 0.37488 0.02279 0.01475 0.01441 1.13242 0.85927 0.95372 0.89202 1.22960 0.98469 1.19456 0.44319 0.17954 0.40558 1.13254 0.85915 0.97857 0.84775 1.04187 1.28165 1.05084 0.35142 0.42424 0.26731 1.16050 0.82948 0.94849 0.88641 1.00222 0.82033 0.86180 0.16242 0.21393 0.23365 1.17431 0.81421 0.72347 0.62017 0.85843 0.87992 0.91339 0.05160 0.14391 0.20467 1.17431 0.81421 0.72324 0.62220 0.85826 0.87908 0.91518 0.05255 0.13991 0.20845 1.17431 0.81421 0.72331 0.62163 0.85714 0.88023 0.91501 0.04969 0.14280 0.20765 1.17431 0.81421 0.72350 0.62182 0.85575 0.88262 0.91426 0.04617 0.14499 0.19468 1.17430 0.81421 0.72351 0.62238 0.85895 0.87968 0.91432 0.05117 0.14236 0.19659 1.17432 0.81422 0.72524 0.62256 0.84837 0.87598 0.92332 0.04458 0.12368 0.22772 1.17432 0.81423 0.72528 0.62119 0.84142 0.88424 0.92294 0.03304 0.13779 0.21506 1.17426 0.81419 0.72462 0.65924 0.85950 0.89154 0.92562 0.06455 0.14189 0.21208 1.17428 0.81418 0.72636 0.65583 0.85121 0.88670 0.93304 0.07420 0.11471 0.23166 1.17428 0.81415 0.74368 0.61338 0.93009 0.81302 0.87974 0.17108 0.06958 0.19233 1.17443 0.81388 0.78706 0.38319 0.90571 0.83501 0.82329 -0.05410 0.06351 0.08808 1.17454 0.81393 0.76672 0.50787 0.89238 0.83755 0.81324 0.05353 0.13746 0.13347 1.17437 0.81407 0.75126 0.53441 0.87756 0.87655 0.87207 0.08694 0.16234 0.16047 1.17445 0.81407 0.75875 0.42336 0.84746 0.88693 0.84628 0.00207 0.12335 0.04516 1.17465 0.81398 0.80967 0.21218 0.75282 0.88494 0.80491 0.14577 0.02953 0.08763 1.17470 0.81401 0.73670 0.85628 0.85657 0.73994 0.85329 0.18141 0.15715 0.17258 1.17437 0.81434 0.75162 0.67021 0.97811 0.68369 0.96750 0.20083 0.06777 0.19353 0.51374 0.28986 0.51383 0.29141 0.51372 0.29065 0.51352 0.28651 0.51376 0.29079 0.51355 0.28746 0.51375 0.28710 0.51352 0.29375 0.51370 0.28391 0.51348 0.29354 0.51296 0.26479 0.51365 0.28466 0.51400 0.28391 0.51325 0.26711 0.50751 0.27883 0.51276 0.26818 0.50843 0.27643 0.51038 0.25594 0.51121 0.22403 0.51256 0.24592 0.50885 0.24532 0.50764 0.23980 0.51318 0.25371 0.50960 0.24546 0.50996 0.25201 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.083182 0.060570 -0.274583 -0.235342 -0.119228 -0.384079 -0.387381 -0.385979 -0.372296 -0.377481 -0.379997 -0.369503 -0.467496 -0.462167 -0.401321 0.179962 -0.130702 -0.310041 0.078115 0.283929 -0.542632 -0.501956 0.196401 0.194763 0.195628 0.199967 0.195445 0.198990 0.199152 0.192738 0.202389 0.192981 0.222249 0.201695 0.202089 0.219643 0.213659 0.219068 0.215139 0.233674 0.264759 0.241520 0.245835 0.252560 0.233112 0.244940 0.238033 0.00000 -5.32105651e-01 -8.34211029e-02 -1.78542394e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3525 -0.2120 -4.5381 4.7401 -223.6692 -140.9346 -158.5762 12.9118 -6.2661 -4.1182 -49.2758 33.4587 15.8171 12.9118 -6.2661 -4.1182 774.3793 36.4874 -227.9400 263.1768 105.8112 -332.2855 176.9006 -15.2180 -70.9731 15.8794 -52431.4082 -2066.8125 -1206.3725 1514.5673 1846.5384 587.5062 -139.7183 1586.9975 -127.1670 -7167.8454 -8069.5537 -572.2641 -144.3967 509.7123 118.6333 0 -893.4857986 4.66E-9 9.739E-6 -36.6353787,24.8757419,11.7596367,9.5996187,-4.6587228,-3.0618029 C01 [X(C17H25Br2N1O2)] -0.5321057 -0.0834211 -1.7854239 @ 0.000014034 -0.000007624 -0.000008657 0.000005318 0.000003486 -0.000012514 -0.000005541 -0.000017013 0.000013383 0.000006153 -0.000001434 -0.000025064 0.000001602 -0.000024560 0.000030282 -0.000001391 -0.000002210 0.000001227 0.000000832 0.000002665 0.000000146 0.000002841 0.000003948 -0.000002696 -0.000000054 -0.000002866 0.000001404 -0.000006677 0.000000372 0.000001844 0.000000037 0.000005176 0.000006320 0.000012956 0.000011190 -0.000006871 0.000003812 -0.000010837 0.000001477 -0.000004604 -0.000019395 0.000009745 -0.000019706 0.000030715 -0.000032516 0.000020110 -0.000004632 0.000017581 0.000008057 0.000000981 0.000011874 -0.000020565 0.000003407 -0.000008568 0.000013915 0.000033285 -0.000034937 0.000010244 0.000023550 0.000005150 -0.000022001 0.000017995 0.000012689 -0.000001582 -0.000012854 0.000003686 -0.000001747 0.000001004 0.000002035 0.000001303 -0.000001648 0.000001744 -0.000000366 -0.000002642 -0.000000606 -0.000000349 0.000002399 -0.000000447 0.000000241 -0.000002067 -0.000001910 -0.000000558 0.000002728 -0.000001146 -0.000002421 0.000001007 0.000004507 0.000000700 -0.000003152 0.000003592 -0.000000744 -0.000000188 -0.000001116 0.000001613 0.000000539 0.000000006 -0.000000125 -0.000001142 0.000000534 -0.000000672 -0.000001677 0.000001172 -0.000000943 -0.000004962 -0.000003523 -0.000000911 0.000004693 -0.000000481 -0.000001425 -0.000001358 0.000006729 -0.000001173 0.000000371 0.000006166 -0.000000875 -0.000002308 0.000000447 -0.000003133 0.000004322 -0.000001985 -0.000001129 -0.000011365 0.000004593 -0.000001485 -0.000005044 0.000002560 0.000003703 -0.000001136 0.000007345 -0.000007985 -0.000008488 -0.000003319 0.000001038 -0.000006798 -0.000006359 -0.000002746 0.000001306 -0.000003153 0.000002396 0.000002259 -0.000002372 409.9953999999998 AuxInfo=1/0/N:22,7,6,9,8,11,10,13,12,17,14,18,19,16,21,15,20,1,2,5,4,3/E:(18,19)/CRV:10.3,12.3,13.3,14.3,15.3,17.3,20.2,21.1/rA:47BrBrOO1N2CCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s5;s5s15;s13;s16s17;s14;s3s4s15;s1s2s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000197704 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H25Br2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 409.9953999999998 0 1 AuxInfo=1/0/N:22,7,6,9,8,11,10,13,12,17,14,18,19,16,21,15,20,1,2,5,4,3/E:(18,19)/CRV:10.3,12.3,13.3,14.3,15.3,17.3,20.2,21.1/rA:47BrBrOO1N2CCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s5;s5s15;s13;s16s17;s14;s3s4s15;s1s2s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7253.inp" -scrdir="/scratch/" chk=000197704-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000197704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000034 0.070208 0.014632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.987858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.4111402505 272 618 272 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.9953999999998 AuxInfo=1/0/N:22,7,6,9,8,11,10,13,12,17,14,18,19,16,21,15,20,1,2,5,4,3/E:(18,19)/CRV:10.3,12.3,13.3,14.3,15.3,17.3,20.2,21.1/rA:47BrBrOO1N2CCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s5;s5s15;s13;s16s17;s14;s3s4s15;s1s2s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.280688 0.000000 18.615101 17.883668 0.000000 17.324739 16.393096 2.339805 0.000000 18.660790 17.287673 3.750980 3.105715 0.000000 9.218665 7.865967 10.581680 9.437091 9.973925 0.000000 10.348973 9.158689 9.051698 7.909413 8.580276 1.545466 0.000000 7.797817 6.742993 11.412584 10.229312 11.115752 1.545454 2.580710 0.000000 11.743539 10.339637 8.388015 7.325826 7.498179 2.579269 1.545274 3.962388 0.000000 6.735248 5.484997 12.920673 11.737155 12.490718 2.579126 3.962291 1.545270 5.158381 0.000000 12.906604 11.637423 6.856158 5.812309 6.082276 3.959645 2.576591 5.157267 1.545004 6.502306 0.000000 5.275652 4.503620 13.850636 12.645795 13.662715 3.960329 5.158348 2.577688 6.503292 1.545133 7.734825 0.000000 14.286921 12.849719 6.499741 5.631780 5.130502 5.155968 3.962273 6.504720 2.576736 7.735038 1.555881 9.065654 0.000000 4.377911 3.398181 15.337836 14.133049 15.023047 5.151389 6.500928 3.959098 7.730584 2.572329 9.060662 1.553461 10.307140 0.000000 18.248310 17.130232 2.362782 2.455918 1.637029 9.639407 8.175669 10.705763 7.199675 12.137605 5.694512 13.252231 4.915560 14.660826 0.000000 17.530442 16.194148 3.744670 3.026476 1.307902 8.751913 7.357672 9.914472 6.254177 11.285907 4.826966 12.476508 3.871467 13.831258 1.492516 0.000000 15.442111 14.122601 5.080660 4.336430 3.751482 6.461130 5.119667 7.700328 3.916152 9.025797 2.543413 10.277926 1.504802 11.591447 3.411555 2.453595 0.000000 16.413139 14.958343 4.870412 3.912750 2.605139 7.496297 6.178164 8.737406 4.969436 10.048881 3.648601 11.301450 2.552685 12.605543 2.802334 1.439107 1.367735 0.000000 2.913281 2.935749 16.305264 15.095769 16.191922 6.461622 7.701183 5.120529 9.026521 3.916629 10.277709 2.543239 11.596305 1.511517 15.779187 15.014073 12.820593 13.838954 0.000000 17.947920 17.020832 1.402855 1.253391 2.649814 9.761172 8.236071 10.653701 7.503635 12.148445 5.959000 13.130253 5.547814 14.600199 1.488206 2.584969 4.112567 3.708381 15.614598 0.000000 1.959678 1.954958 17.333402 16.013741 17.127727 7.511829 8.746589 6.185672 10.064736 4.984842 11.310853 3.650227 12.625977 2.571944 16.787032 15.984274 13.848949 14.804787 1.353427 16.597246 0.000000 18.574657 18.048133 1.481680 2.740405 4.984491 11.050846 9.510991 11.709032 9.065524 13.244927 7.562845 14.036567 7.469308 15.560645 3.733539 4.996658 6.145376 6.029890 16.417025 2.436400 17.416024 0.000000 9.361203 7.633524 11.008016 9.715780 10.033328 1.110033 2.179887 2.179479 2.807285 2.803982 4.244130 4.243080 5.269389 5.260280 9.878577 8.858074 6.638550 7.536021 6.638087 10.079045 7.560306 11.541413 0.000000 9.494368 8.202337 10.871684 9.923590 10.290259 1.110193 2.180930 2.180807 2.808274 2.810433 4.252291 4.253293 5.274355 5.272188 9.894071 9.029400 6.637444 7.755157 6.637502 10.119738 7.771509 11.415545 1.776390 0.000000 10.395227 9.544181 8.735306 7.797255 8.718434 2.180695 1.109996 2.810307 2.180565 4.253514 2.810080 5.281324 4.255403 6.688445 8.108833 7.473118 5.241628 6.415410 7.784852 8.068678 8.909522 9.107712 3.095664 2.536771 0.000000 10.272912 9.058831 8.906739 7.533579 8.415520 2.179953 1.109795 2.808811 2.180169 4.248126 2.799650 5.272220 4.250479 6.677838 8.091944 7.267042 5.244675 6.150371 7.784315 8.019943 8.724883 9.267514 2.534276 3.095861 1.776000 0.000000 7.855212 7.254215 11.168435 10.148421 11.227565 2.180558 2.812381 1.110024 4.253219 2.181065 5.281617 2.810678 6.690697 4.254569 10.659619 10.005079 7.785964 8.911030 5.240617 10.530077 6.409713 11.389276 3.095292 2.534564 2.585158 3.136775 0.000000 7.699884 6.611734 11.293329 9.937351 10.985742 2.179864 2.806476 1.109852 4.248252 2.179954 5.269110 2.802240 6.681513 4.247527 10.638051 9.844020 7.780757 8.714791 5.248352 10.483226 6.158964 11.507244 2.535734 3.095735 3.129693 2.577262 1.776220 0.000000 11.851438 10.159244 8.928144 7.691442 7.586015 2.802908 2.179718 4.246182 1.109818 5.268672 2.180123 6.674463 2.803100 7.797647 7.525278 6.410571 4.209887 5.037647 9.148410 7.921797 10.096132 9.666048 2.573085 3.124259 3.095457 2.538359 4.783618 4.440001 0.000000 11.966697 10.605825 8.740528 7.933988 7.907065 2.814096 2.181362 4.255072 1.110260 5.284392 2.181244 6.691197 2.799757 7.818316 7.528257 6.629495 4.192735 5.345594 9.159146 7.954999 10.266449 9.496037 3.140072 2.586090 2.532839 3.096418 4.446901 4.787164 1.776869 0.000000 6.938061 5.155914 13.266115 11.956676 12.531679 2.804491 4.245650 2.179909 5.270498 1.109776 6.673544 2.179330 7.804760 2.794952 12.321979 11.361929 9.147236 10.072056 4.211119 12.399264 5.067390 13.651371 2.571357 3.130498 4.783492 4.436433 3.095950 2.536805 5.144426 5.459303 0.000000 7.100297 5.951016 13.164450 12.136962 12.750882 2.811917 4.255088 2.181046 5.282191 1.110283 6.690113 2.181519 7.820546 2.797490 12.346695 11.508522 9.158868 10.249623 4.192054 12.443813 5.360502 13.555440 3.132481 2.586178 4.450385 4.787161 2.534466 3.096087 5.452217 5.172262 1.776774 0.000000 12.853122 11.562871 6.669863 5.295420 5.845076 4.253373 2.815492 5.283175 2.184551 6.686098 1.107663 7.818486 2.185965 9.194116 5.574984 4.685965 2.786277 3.597692 10.346964 5.661356 11.300280 7.262841 4.438716 4.790985 3.147209 2.582227 5.471772 5.159432 2.536770 3.098785 6.799989 7.045636 0.000000 12.950305 11.949575 6.419385 5.643507 6.262636 4.254249 2.808697 5.281858 2.182189 6.691065 1.109242 7.824247 2.189221 9.203882 5.584792 4.988009 2.768008 4.024942 10.347937 5.710997 11.444206 7.035724 4.784857 4.453659 2.585377 3.123618 5.170485 5.451929 3.096764 2.538500 7.034784 6.824741 1.776540 0.000000 5.347209 5.228110 13.657607 12.587038 13.761644 4.255278 5.285120 2.810961 6.692425 2.182598 7.826206 1.109302 9.208481 2.190382 13.222989 12.556624 10.350618 11.444290 2.763890 13.037466 4.005726 13.777669 4.784293 4.452889 5.172415 5.459662 2.587346 3.128550 7.036051 6.823544 3.096433 2.538778 7.954137 7.757606 0.000000 5.127041 4.295848 13.762687 12.420383 13.564431 4.254201 5.282942 2.815727 6.687533 2.183963 7.817331 1.107858 9.199593 2.182879 13.206028 12.427980 10.345506 11.290633 2.789273 13.001770 3.599921 13.879678 4.439694 4.792110 5.467864 5.161229 3.146110 2.584077 6.803799 7.047157 2.535265 3.098582 7.743238 7.948894 1.777440 0.000000 14.440052 13.038266 6.959210 6.412288 5.737420 5.249920 4.223588 6.657563 2.783049 7.790780 2.173073 9.171192 1.111163 10.343623 5.405692 4.477227 2.144318 3.251225 11.669296 6.157379 12.757699 7.991727 5.430877 5.131338 4.415869 4.761370 6.783754 7.008524 3.113415 2.545263 7.907449 7.717508 3.088849 2.523555 9.272284 9.434938 0.000000 14.380391 12.710201 7.182535 6.101447 5.257925 5.275822 4.254864 6.685934 2.810353 7.813281 2.192725 9.193617 1.106745 10.361708 5.380252 4.119206 2.157010 2.683903 11.695704 6.101668 12.655690 8.187706 5.153633 5.452201 4.792649 4.450978 7.043609 6.810498 2.580573 3.126727 7.724936 7.939718 2.544853 3.104061 9.465076 9.289539 1.782222 0.000000 4.936300 4.123576 15.525729 14.449507 15.222664 5.256012 6.666845 4.232872 7.797027 2.788978 9.179180 2.180233 10.354313 1.110327 14.816512 13.996015 11.677855 12.748949 2.140162 14.829109 3.256695 15.808057 5.428310 5.140004 6.798202 7.017307 4.430532 4.769540 7.907109 7.726078 3.110883 2.553876 9.442082 9.283852 2.537026 3.092773 10.271290 10.440948 0.000000 4.681188 2.840139 15.630130 14.316097 15.059063 5.272299 6.680290 4.250370 7.809587 2.807884 9.187034 2.188836 10.362949 1.104396 14.815266 13.895450 11.688891 12.626690 2.164116 14.810124 2.728676 15.907404 5.145785 5.454813 7.039260 6.801238 4.790026 4.443108 7.718808 7.941919 2.574465 3.129905 9.279400 9.458700 3.102521 2.535387 10.435620 10.299246 1.779681 0.000000 18.901674 17.830903 2.467586 3.371062 2.324094 10.197745 8.760816 11.299815 7.730011 12.711155 6.262097 13.852484 5.379440 15.243860 1.093243 2.261937 3.905031 3.448495 16.379906 2.203202 17.434307 3.948467 10.482763 10.348692 8.627756 8.789977 11.201484 11.318449 8.109732 7.918603 12.934368 12.838499 6.303939 6.062616 13.780834 13.876148 5.668804 5.909906 15.332072 15.432056 0.000000 15.575631 14.474060 4.388433 4.026239 3.932955 6.748140 5.340256 7.885239 4.307994 9.265510 2.869152 10.446527 2.227295 11.806496 3.118008 2.657896 1.101652 2.121987 12.978439 3.650168 14.056201 5.411974 7.091626 6.877078 5.229929 5.510807 7.815040 7.997929 4.835000 4.497284 9.512307 9.365584 3.179673 2.644587 10.402129 10.540084 2.586081 3.126276 11.867288 12.003217 3.474785 0.000000 16.448414 14.795296 5.812949 4.631982 2.988896 7.550617 6.348635 8.839827 5.083502 10.071884 3.968887 11.364375 2.819636 12.607707 3.656540 2.171422 2.151086 1.098206 13.878187 4.571261 14.785403 6.949906 7.428038 7.847807 6.762118 6.271519 9.145451 8.782210 4.908227 5.511164 9.973840 10.302874 3.837136 4.590533 11.611539 11.325188 3.562132 2.492115 12.776392 12.532680 4.320062 3.110565 0.000000 2.958318 3.925407 16.238023 15.139524 16.370598 6.743042 7.884871 5.339772 9.261159 4.301901 10.444781 2.869129 11.805975 2.226513 15.851956 15.177021 12.977052 14.051883 1.100155 15.632326 2.088136 16.290071 7.085900 6.864969 7.812642 8.006580 5.227527 5.520567 9.508547 9.355006 4.830192 4.482099 10.545111 10.397878 2.640446 3.194331 11.847794 12.004938 2.568009 3.126412 16.418109 13.042361 14.174923 0.000000 19.222282 18.813011 2.058548 3.806702 5.759997 11.768971 10.243642 12.410100 9.805177 13.938050 8.322890 14.710821 8.207021 16.231649 4.420103 5.788176 6.886920 6.843440 17.067116 3.318287 18.101170 1.098961 12.318435 12.068314 9.760708 10.070759 12.019762 12.262745 10.466315 10.151368 14.399473 14.196348 8.117937 7.708479 14.389933 14.598002 8.622576 8.985803 16.436102 16.628783 4.385605 6.062402 7.807010 16.885615 0.000000 19.034540 18.453724 2.130489 2.731302 5.045565 11.626697 10.082652 12.264965 9.649622 13.805680 8.138732 14.575223 8.036800 16.105864 4.087087 5.280711 6.692640 6.393575 16.944416 2.728856 17.889693 1.103009 12.052601 12.066992 9.754297 9.739088 12.002121 11.979371 10.168012 10.165771 14.160746 14.183232 7.716746 7.714448 14.361057 14.346544 8.656597 8.652876 16.413165 16.410469 4.434635 6.090715 7.206513 16.852436 1.816364 0.000000 17.556266 17.117850 2.134161 2.715675 5.372000 10.271883 8.741518 10.835840 8.438768 12.376661 6.984566 13.103654 7.103360 14.638060 4.093281 5.157638 5.909573 5.976257 15.448372 2.727211 16.440569 1.103400 10.808589 10.671165 8.287099 8.465961 10.478136 10.609783 9.092908 8.909809 12.820364 12.714415 6.647043 6.393467 12.815783 12.928741 7.657847 7.869819 14.907221 15.014174 4.448307 5.142814 6.910114 15.297922 1.816952 1.796415 0.000000 C17H25Br2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.9953999999998 AuxInfo=1/0/N:22,7,6,9,8,11,10,13,12,17,14,18,19,16,21,15,20,1,2,5,4,3/E:(18,19)/CRV:10.3,12.3,13.3,14.3,15.3,17.3,20.2,21.1/rA:47BrBrOO1N2CCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s5;s5s15;s13;s16s17;s14;s3s4s15;s1s2s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3889003 0.0220947 0.0214691 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79908 LenC2= 11025 LenP2D= 33452. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 272 RedAO= T EigKep= 1.18D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -893.027885868222 -892.368615757748 0.659270110474 -891.131240972102 1.237374785646 -893.320933554460 -2.189692582358 -893.471817782749 -0.150884228289 -893.470858383337 0.000959399412 -893.484435039454 -0.013576656117 -893.485325875201 -0.000890835747 -893.485592223350 -0.000266348150 -893.485639899848 -0.000047676497 -893.485694487855 -0.000054588008 -893.485775052439 -0.000080564584 -893.485784786423 -0.000009733983 -893.485786961742 -0.000002175319 -893.485787182024 -0.000000220283 -893.485787195802 -0.000000013778 -893.485787196108 -0.000000000306 -893.485787196179 -0.000000000070 -893.485787196177 0.000000000002 -893.485787196 19 8.712227880281e+02 -4.927145585994e+03 1.733025870519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680140. IVT= 244312 IEndB= 244312 NGot= 939524096 MDV= 250017029 LenX= 250017029 LenY= 249942604 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. MDV= 939523350 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449901. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 143 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.61D+02 1.28D+01. AX will form 143 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 4.18D+02 4.57D+00. 141 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.15D+00 1.18D-01. 140 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 8.19D-04 1.84D-03. 72 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.30D-07 3.11D-05. 6 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.17D-11 3.72D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.92D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 646 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.818 -2.473 225.049 -0.361 -20.617 183.579 458.826 -19.995 372.742 12.001 -58.562 373.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3571.900S Mon Nov 6 08:17:41 2017 -18.80615 -18.75625 -14.03339 -10.02574 -10.00343 -9.97176 -9.95139 -9.94940 -9.94105 -9.93646 -9.93580 -9.91854 -9.91728 -9.90807 -9.90564 -9.90132 -9.89963 -9.89738 -9.89677 -9.89639 -1.00441 -0.92901 -0.91074 -0.80443 -0.76000 -0.74675 -0.74439 -0.73187 -0.71183 -0.68718 -0.68112 -0.65731 -0.62321 -0.61150 -0.58404 -0.54882 -0.53330 -0.52451 -0.52236 -0.50912 -0.49973 -0.48750 -0.46370 -0.44580 -0.44203 -0.43310 -0.42168 -0.42101 -0.41466 -0.40934 -0.40087 -0.39364 -0.38535 -0.38207 -0.37798 -0.36844 -0.36007 -0.35753 -0.35621 -0.33982 -0.33622 -0.33092 -0.32543 -0.31856 -0.31463 -0.31413 -0.30893 -0.30253 -0.30048 -0.29803 -0.28997 -0.28826 -0.28330 -0.27977 -0.27415 -0.26659 -0.25526 -0.25504 -0.24083 -0.23902 -0.22436 -0.22193 -0.09705 -0.08733 -0.05905 -0.04867 -0.03508 0.01096 0.02110 0.03858 0.03950 0.04206 0.06156 0.06383 0.06467 0.06793 0.07095 0.07612 0.08017 0.09184 0.09661 0.09946 0.10445 0.10797 0.11660 0.12537 0.12805 0.13034 0.13382 0.14125 0.14376 0.14876 0.15327 0.15744 0.16169 0.16276 0.16820 0.17211 0.17340 0.17569 0.17978 0.18195 0.18446 0.18671 0.18914 0.19362 0.19907 0.20939 0.21498 0.21744 0.22208 0.22771 0.22945 0.23354 0.24281 0.24399 0.25317 0.26187 0.26558 0.27024 0.27705 0.28449 0.28876 0.29327 0.29567 0.29736 0.30335 0.30800 0.30952 0.31823 0.32327 0.32915 0.33582 0.33923 0.34666 0.34816 0.35071 0.36223 0.36932 0.36961 0.37290 0.38251 0.38580 0.39512 0.39699 0.40746 0.41463 0.42414 0.42611 0.43148 0.44066 0.44566 0.44624 0.45617 0.45914 0.46324 0.47119 0.47417 0.47944 0.48270 0.48846 0.49601 0.50386 0.50424 0.51529 0.51850 0.52978 0.53284 0.54425 0.56014 0.56785 0.57623 0.58893 0.60181 0.61517 0.64948 0.67693 0.68487 0.69882 0.72234 0.75998 0.77317 0.80101 0.80774 0.81996 0.82880 0.84136 0.85509 0.86123 0.86694 0.88683 0.90230 0.92944 0.93765 0.95414 0.96020 0.96315 0.97567 0.98109 0.99858 1.00601 1.01144 1.02266 1.02643 1.02808 1.04510 1.07616 1.09307 1.11441 1.11762 1.11966 1.12889 1.15579 1.15981 1.16496 1.16548 1.18155 1.18883 1.24122 1.26127 1.28421 1.30791 1.33361 1.34335 1.37576 1.42578 1.45311 1.54190 1.64638 1.72916 6.93322 7.63310 22.31663 22.35428 22.45187 22.48933 22.50319 22.52557 22.54977 22.57877 22.60190 22.61334 22.63836 22.65466 22.66663 22.66977 22.67935 22.68196 22.70807 31.48917 41.49877 41.55049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.083190 0.060574 -0.274595 -0.235376 -0.119235 -0.384106 -0.387388 -0.385999 -0.372292 -0.377478 -0.380005 -0.369526 -0.467533 -0.462179 -0.401363 0.180004 -0.130680 -0.310074 0.078163 0.284010 -0.542676 -0.501956 0.196403 0.194784 0.195624 0.199981 0.195444 0.199010 0.199145 0.192747 0.202386 0.192994 0.222245 0.201698 0.202088 0.219652 0.213670 0.219070 0.215141 0.233673 0.264781 0.241510 0.245844 0.252561 0.233113 0.244936 0.238021 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br O O N C C C C C C C C C C C C C C C C C 0.083190 0.060574 -0.274595 -0.235376 -0.119235 0.007081 0.008217 0.008455 0.019600 0.017902 0.043937 0.052214 -0.034793 -0.013365 -0.136583 0.180004 0.110830 -0.064230 0.330724 0.284010 -0.542676 0.214114 0.00000 -3.80881736e-01 -1.75301189e-01 -1.81720815e+00 3.22817929e+02 -2.47285297e+00 2.25048768e+02 -3.61214283e-01 -2.06173423e+01 1.83578968e+02 -3.2523 -0.0010 0.0003 0.0005 2.9329 6.7075 8.5468 10.3376 12.5554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0842 10.2298 12.4648 20.8577 24.7979 36.4197 47.4768 54.5533 65.5187 78.9787 82.4648 97.7557 105.3034 118.5962 124.2049 133.6909 142.4858 151.5112 158.6056 165.1687 176.8562 187.6738 195.0959 226.8754 248.0707 261.2122 291.5227 319.8618 343.0250 367.4943 394.2360 421.4453 431.1805 458.6909 474.0792 495.8494 515.6238 563.2133 597.0975 670.7678 720.3416 722.3125 727.1923 735.3912 740.6494 765.9137 803.4327 824.4795 840.7040 865.1853 878.0457 893.2174 938.7203 970.9956 976.8223 977.9120 982.4332 997.6542 1013.4992 1015.4146 1026.5456 1046.8697 1053.0769 1065.5854 1077.1098 1079.4706 1088.3863 1112.3843 1128.7738 1131.5351 1138.4384 1148.8685 1193.2733 1200.0537 1221.8819 1227.2995 1246.7380 1249.4925 1261.5678 1269.6158 1275.1751 1280.9450 1285.4620 1290.3674 1293.1939 1296.5446 1299.6489 1309.3597 1322.9698 1328.8932 1340.4045 1349.7146 1357.2567 1357.5931 1423.2076 1451.7288 1455.7241 1458.4167 1461.4370 1462.0238 1463.9943 1464.7597 1468.5636 1476.3963 1483.4003 1488.1445 1624.1658 1629.8062 1637.3638 1721.5525 2952.0385 2952.4926 2954.0478 2955.7665 2958.3980 2964.4746 2965.6182 2974.0359 2974.9088 2986.8230 2992.8067 3001.5130 3002.8927 3014.6299 3023.2739 3032.2425 3041.9096 3051.4381 3062.2601 3089.0849 3101.3847 3103.5356 3120.9879 3147.9058 3153.2085 8.5075 9.3282 6.7166 6.2856 5.6668 4.8771 4.9829 4.3773 1.8092 2.6982 4.0391 1.1668 1.9599 2.5098 3.7380 4.3596 2.5083 2.1484 2.3573 4.1365 7.9366 4.9998 3.2568 3.0628 4.3174 5.0138 6.8761 4.0704 3.8493 4.9013 4.7602 4.1342 3.4027 3.9625 4.0040 4.2465 3.4956 5.0529 5.7994 5.7243 2.0095 1.0683 1.1833 7.6553 1.2856 1.3016 1.3787 1.3519 1.6161 4.6695 1.8349 2.6641 1.4366 1.6077 1.6993 3.0953 2.0951 1.9597 2.5022 2.1815 3.8998 2.2226 2.0393 2.1068 2.3737 2.1230 3.6546 1.2678 1.9197 2.6423 2.4376 1.4870 1.6901 1.2184 1.5397 1.2971 1.8349 1.2670 1.9182 1.2285 1.2223 1.0876 1.1565 1.2004 1.1556 1.1406 1.1299 1.2726 1.4724 1.4271 1.4135 1.5149 1.5871 1.6502 1.1879 1.0499 1.0931 1.0802 1.0755 1.0742 1.0513 1.0591 1.0943 1.0992 1.1007 1.1007 8.6891 6.3198 9.5636 10.9427 1.0589 1.0587 1.0596 1.0621 1.0596 1.0601 1.0630 1.0617 1.0610 1.0962 1.0977 1.1001 1.0297 1.1007 1.0996 1.1020 1.1029 1.1036 1.0984 1.0917 1.0894 1.1043 1.0903 1.1046 1.0899 0.0003 0.0006 0.0006 0.0016 0.0021 0.0038 0.0066 0.0077 0.0046 0.0099 0.0162 0.0066 0.0128 0.0208 0.0340 0.0459 0.0300 0.0291 0.0349 0.0665 0.1463 0.1038 0.0730 0.0929 0.1565 0.2016 0.3443 0.2454 0.2669 0.3900 0.4359 0.4326 0.3727 0.4912 0.5302 0.6151 0.5476 0.9444 1.2182 1.5175 0.6144 0.3284 0.3687 2.4392 0.4155 0.4499 0.5243 0.5414 0.6730 2.0594 0.8335 1.2523 0.7459 0.8931 0.9553 1.7440 1.1914 1.1492 1.5143 1.3252 2.4213 1.4352 1.3325 1.4094 1.6226 1.4576 2.5507 0.9243 1.4411 1.9933 1.8614 1.1564 1.4179 1.0338 1.3544 1.1511 1.6804 1.1654 1.7987 1.1667 1.1710 1.0515 1.1260 1.1776 1.1387 1.1296 1.1244 1.2855 1.5184 1.4849 1.4963 1.6259 1.7226 1.7919 1.4176 1.3036 1.3648 1.3537 1.3533 1.3529 1.3275 1.3388 1.3905 1.4117 1.4270 1.4362 13.5047 9.8906 15.1064 19.1081 5.4371 5.4378 5.4478 5.4671 5.4637 5.4889 5.5085 5.5330 5.5324 5.7616 5.7930 5.8391 5.4707 5.8939 5.9215 5.9699 6.0127 6.0546 6.0688 6.1377 6.1740 6.2671 6.2575 6.4489 6.3848 0.3731 0.4315 0.1961 1.2400 0.1520 0.9819 0.6451 1.1035 0.1034 0.5524 0.5385 0.2674 0.2094 0.0172 0.4984 0.8764 0.1835 0.3241 0.3135 1.0918 3.3440 1.4723 0.3456 4.3735 5.4835 1.8680 9.7400 9.0241 2.8485 1.5173 6.8780 1.5711 3.8591 4.3088 12.1644 3.1444 2.2506 8.5153 3.2227 12.3186 104.4167 10.6134 20.1176 8.0887 10.9394 23.1709 9.3825 13.9159 7.7773 15.2363 13.6175 2.6449 9.1968 43.0118 18.3847 16.2491 26.8523 15.3626 0.8228 18.0347 11.5836 6.6859 3.6244 8.2054 0.2767 0.2124 2.1873 0.1586 16.4750 140.9733 237.3585 1.9998 2.7850 40.8647 0.2036 6.3386 9.1550 9.1941 21.6060 4.8170 6.9312 2.4551 0.5157 2.7895 2.2732 0.8128 0.4044 4.7712 55.8023 46.3960 1.7987 0.9542 0.1142 0.2121 23.6046 13.6365 4.6903 2.5574 1.0223 2.1471 12.3178 0.2238 0.0165 5.3919 0.0046 33.4274 24.8569 21.5503 139.9021 127.9382 0.0311 0.0205 1.7576 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