Gaussian 09 GINC-KIMIK2028 CBGUSER 000228353 EM64L-G09RevD.01 6-Jan-2018 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 219.99909999999988 0 1 AuxInfo=1/0/N:10,7,8,5,6,12,9,11,4,1,3,2/E:(2,3)(4,5)/rA:27BrOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s4;s7s8;s2s3;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21341.inp" -scrdir="/scratch/" chk=000228353.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 000228353 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 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 4 11 9 11 5 6 9 7 13 14 8 15 16 10 17 18 10 19 20 21 22 23 24 12 25 26 27 1.9512 1.4642 1.432 1.4465 1.4327 1.5343 1.5349 1.5539 1.534 1.1088 1.1061 1.5345 1.1069 1.1064 1.534 1.1102 1.1051 1.5341 1.1051 1.1099 1.1017 1.1008 1.1061 1.1061 1.5299 1.1071 1.1058 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 2 2 2 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 10 10 17 6 6 6 10 10 19 3 3 3 4 4 21 7 7 7 8 8 23 2 2 2 3 3 12 1 1 1 11 11 26 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 5 6 9 6 9 9 7 13 14 13 14 14 8 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 4 21 22 21 22 22 8 23 24 23 24 24 3 12 25 12 25 25 11 26 27 26 27 27 110.6433 109.0351 106.1713 108.1926 103.4391 113.2185 112.6757 112.3593 111.5753 109.2593 109.5606 109.4569 110.0719 106.7951 111.4258 109.3937 109.9402 109.8838 109.4193 106.6619 111.4208 108.9368 109.9087 109.6074 110.3906 106.4399 111.3705 109.9293 109.0074 110.3593 109.5095 106.5355 105.7504 104.2649 107.4967 114.5358 114.0899 109.8895 110.4378 110.1867 109.9331 110.198 109.9287 106.0672 106.2826 108.2529 107.9739 111.3615 107.093 115.4536 110.858 108.1295 107.574 110.4597 111.5313 108.1566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 11 11 11 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 6 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 3 3 3 25 25 25 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 4 4 4 11 11 11 9 9 9 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 6 9 3 12 25 4 21 22 2 12 25 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 3 21 22 3 21 22 3 21 22 10 17 18 10 17 18 10 17 18 10 19 20 10 19 20 10 19 20 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 1 26 27 1 26 27 1 26 27 126.6017 -111.5697 7.7863 -18.9981 100.7318 -133.6229 -17.9974 -139.1216 104.2498 23.0014 -94.6839 138.2252 67.2947 -53.8761 -170.5538 -51.2681 -172.4389 70.8835 179.8402 58.6694 -58.0083 -65.9791 172.32 55.5078 51.4069 -70.294 172.8937 -179.5393 58.7599 -58.0524 6.1423 120.3582 -111.7806 -108.0737 6.1422 134.0035 122.5906 -123.1935 4.6677 54.033 -67.0113 176.7266 175.0888 54.0445 -62.2177 -67.8237 171.132 54.8698 -54.3609 -176.9946 66.576 67.0553 -55.5785 -172.0078 -176.1501 61.2162 -55.2132 -57.3542 64.6231 -178.8253 63.2975 -174.7252 -58.1736 -179.7708 -57.7935 58.7581 57.5495 -64.4211 179.0233 179.9358 57.9652 -58.5905 -63.0929 174.9365 58.3808 160.1907 40.3518 -79.9626 -83.3217 156.8394 36.525 39.0696 -80.7692 158.9164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5151 NPrTT= 25258 LenC2= 5016 LenP2D= 17530. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.84D-03 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00347 0.00491 0.00522 0.00608 0.00725 0.01872 0.01934 0.03640 0.03851 0.03876 0.04157 0.04566 0.04798 0.04831 0.04904 0.05091 0.05409 0.05479 0.05507 0.05613 0.05832 0.05965 0.06357 0.07948 0.08026 0.08045 0.08130 0.08163 0.08193 0.08248 0.08560 0.09402 0.10480 0.11053 0.11607 0.12007 0.12107 0.13255 0.14698 0.15728 0.16013 0.16359 0.16578 0.17261 0.20765 0.21660 0.22806 0.25627 0.27143 0.27492 0.27663 0.28340 0.29044 0.29206 0.29397 0.30887 0.32589 0.32620 0.32747 0.32885 0.32943 0.32987 0.33015 0.33021 0.33049 0.33065 0.33126 0.33130 0.33491 0.33525 0.33864 0.34355 0.36698 0.38082 RFO step: Lambda=-3.91099328D-07. 1 2 0.00066225 0.00000035 0.00004103 0.00004103 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 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 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 3.82492 2.86285 2.79672 2.79904 2.76216 2.92191 2.90942 2.92067 2.92037 2.09042 2.09810 2.92491 2.09713 2.09104 2.92406 2.09180 2.09128 2.92491 2.09142 2.09195 2.07989 2.09667 2.09841 2.09147 2.89624 2.08726 2.07828 2.07847 1.88849 1.84638 1.89812 1.87059 1.76951 1.95148 1.97060 1.98966 1.94820 1.90731 1.88751 1.93883 1.90749 1.87223 1.95533 1.88650 1.90427 1.91262 1.92786 1.87507 1.93747 1.89983 1.91517 1.90866 1.92841 1.87294 1.94652 1.91174 1.89619 1.92844 1.90678 1.87238 1.81594 1.85579 1.93493 1.98968 1.94088 1.92209 1.93622 1.90790 1.92321 1.91052 1.91943 1.86515 1.87125 1.84114 1.93679 1.98736 1.86922 1.95711 1.94085 1.84260 1.85550 1.92877 1.95210 1.93987 1.71076 -2.45985 -0.36949 0.00124 2.12525 -2.03452 -0.62485 -2.73105 1.46304 0.39197 -1.63756 2.47176 1.12027 -1.03131 -3.06401 -0.94188 -3.09346 1.15702 3.06987 0.91829 -1.11441 -1.15406 3.02012 0.98625 0.92445 -1.18455 3.06476 -3.09720 1.07698 -0.95689 0.60058 2.61435 -1.48327 -1.42709 0.58669 2.77226 2.60417 -1.66524 0.52033 0.97094 -1.13079 3.10753 3.10452 1.00279 -1.04207 -1.11620 3.06526 1.02040 -0.93913 -3.07948 1.16353 1.15468 -0.98567 -3.02584 -3.06600 1.07684 -0.96334 -0.98169 1.12681 -3.11158 1.11480 -3.05989 -1.01509 -3.11059 -1.00209 1.04271 0.96535 -1.14160 3.09745 3.09610 0.98915 -1.05499 -1.13109 3.04515 1.00101 2.96262 0.92217 -1.24900 -1.27353 2.96921 0.79804 0.85241 -1.18804 2.92398 0.00001 -0.00001 -0.00026 -0.00006 0.00024 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00005 -0.00009 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00005 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00004 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00004 -0.00004 -0.00004 -0.00002 0.00065 -0.00009 -0.00074 -0.00021 0.00079 -0.00006 0.00006 -0.00003 0.00004 0.00004 0.00001 -0.00009 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 -0.00032 -0.00008 0.00002 -0.00012 -0.00019 -0.00042 -0.00036 0.00054 -0.00002 0.00002 -0.00003 -0.00014 -0.00003 -0.00015 0.00024 0.00010 -0.00006 -0.00010 0.00018 -0.00006 0.00002 0.00025 -0.00021 -0.00019 -0.00009 0.00000 0.00009 0.00000 0.00006 -0.00005 0.00015 0.00013 -0.00005 -0.00008 -0.00010 -0.00007 -0.00011 0.00023 0.00019 -0.00016 0.00022 -0.00034 -0.00009 0.00005 0.00006 0.00012 -0.00011 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0.00009 0.00005 -0.00002 0.00006 0.00003 0.00003 0.00015 0.00018 -0.00040 0.00013 -0.00034 -0.00031 0.00015 -0.00002 0.00030 0.00005 -0.00004 -0.00005 0.00002 -0.00002 0.00004 0.00003 0.00002 -0.00012 -0.00011 0.00010 0.00007 -0.00007 0.00006 -0.00004 0.00002 0.00005 -0.00002 0.00001 -0.00005 -0.00001 0.00011 0.00000 -0.00007 0.00029 0.00001 0.00010 -0.00001 -0.00023 -0.00012 0.00002 -0.00006 0.00006 -0.00004 0.00005 -0.00003 0.00014 0.00019 0.00043 -0.00028 -0.00050 0.00007 0.00007 0.00003 0.00017 -0.00004 -0.00004 -0.00018 -0.00040 -0.00034 -0.00028 0.00033 0.00018 0.00061 0.00000 -0.00013 -0.00005 -0.00024 -0.00042 0.00007 -0.00002 -0.00006 -0.00005 0.00022 0.00019 0.00020 -0.00032 -0.00036 -0.00035 -0.00033 -0.00023 -0.00026 -0.00029 -0.00019 -0.00022 0.00009 0.00019 0.00016 0.00026 0.00045 0.00009 0.00029 0.00047 0.00011 -0.00019 0.00000 -0.00036 -0.00009 -0.00012 -0.00011 -0.00010 -0.00012 -0.00012 -0.00005 -0.00008 -0.00007 0.00017 0.00005 0.00017 0.00014 0.00002 0.00014 0.00022 0.00010 0.00022 -0.00009 -0.00017 -0.00021 -0.00004 -0.00012 -0.00016 -0.00002 -0.00010 -0.00014 0.00007 0.00016 0.00019 0.00010 0.00019 0.00022 0.00008 0.00017 0.00020 -0.00094 -0.00100 -0.00070 -0.00079 -0.00085 -0.00056 -0.00162 -0.00168 -0.00139 0.00026 -0.00003 -0.00123 -0.00032 0.00131 -0.00002 -0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00001 0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00008 -0.00001 0.00001 -0.00026 -0.00005 0.00005 0.00003 0.00037 -0.00064 -0.00025 0.00017 -0.00025 0.00020 -0.00006 0.00013 0.00001 -0.00018 0.00019 0.00012 -0.00007 -0.00006 0.00020 -0.00005 -0.00009 0.00014 -0.00011 -0.00012 -0.00016 0.00006 0.00005 0.00001 0.00011 -0.00007 0.00017 0.00008 -0.00006 0.00003 -0.00010 -0.00013 0.00030 0.00020 0.00026 -0.00023 -0.00001 -0.00045 -0.00008 -0.00001 0.00012 0.00008 -0.00006 -0.00006 0.00006 0.00082 0.00039 -0.00062 -0.00069 0.00009 0.00004 -0.00040 0.00030 0.00047 -0.00003 -0.00041 -0.00001 0.00018 0.00029 -0.00044 -0.00070 0.00014 -0.00025 -0.00023 0.00005 0.00042 -0.00028 0.00054 0.00045 0.00042 0.00049 0.00029 0.00026 0.00033 -0.00002 -0.00006 0.00001 -0.00071 -0.00098 -0.00077 -0.00079 -0.00107 -0.00085 -0.00058 -0.00085 -0.00064 0.00014 0.00046 -0.00034 0.00060 0.00092 0.00012 0.00025 0.00057 -0.00023 0.00029 0.00033 0.00036 0.00015 0.00019 0.00021 0.00010 0.00014 0.00016 0.00065 0.00045 0.00060 0.00082 0.00061 0.00076 0.00070 0.00049 0.00064 -0.00040 -0.00035 -0.00035 -0.00041 -0.00037 -0.00037 -0.00043 -0.00038 -0.00038 -0.00003 -0.00003 0.00002 0.00021 0.00021 0.00027 0.00000 0.00001 0.00006 0.00072 0.00090 0.00110 0.00098 0.00116 0.00137 -0.00033 -0.00015 0.00006 3.82518 2.86282 2.79549 2.79873 2.76347 2.92190 2.90936 2.92067 2.92037 2.09042 2.09810 2.92479 2.09712 2.09107 2.92410 2.09183 2.09127 2.92491 2.09145 2.09199 2.07991 2.09675 2.09840 2.09148 2.89598 2.08721 2.07833 2.07850 1.88886 1.84574 1.89787 1.87076 1.76927 1.95168 1.97055 1.98979 1.94821 1.90713 1.88770 1.93895 1.90741 1.87217 1.95553 1.88645 1.90419 1.91277 1.92775 1.87495 1.93732 1.89989 1.91522 1.90867 1.92851 1.87287 1.94669 1.91182 1.89614 1.92847 1.90668 1.87224 1.81624 1.85600 1.93519 1.98945 1.94087 1.92164 1.93614 1.90790 1.92333 1.91060 1.91937 1.86510 1.87131 1.84196 1.93718 1.98674 1.86853 1.95720 1.94088 1.84221 1.85580 1.92924 1.95207 1.93946 1.71075 -2.45966 -0.36920 0.00079 2.12455 -2.03438 -0.62510 -2.73129 1.46308 0.39239 -1.63784 2.47230 1.12073 -1.03089 -3.06352 -0.94159 -3.09321 1.15735 3.06985 0.91823 -1.11440 -1.15477 3.01915 0.98549 0.92366 -1.18562 3.06391 -3.09778 1.07613 -0.95753 0.60072 2.61481 -1.48360 -1.42648 0.58760 2.77238 2.60443 -1.66467 0.52010 0.97123 -1.13046 3.10789 3.10467 1.00299 -1.04185 -1.11610 3.06540 1.02056 -0.93847 -3.07903 1.16413 1.15550 -0.98506 -3.02508 -3.06529 1.07733 -0.96269 -0.98208 1.12646 -3.11193 1.11439 -3.06026 -1.01546 -3.11101 -1.00247 1.04233 0.96531 -1.14163 3.09747 3.09630 0.98936 -1.05472 -1.13109 3.04515 1.00106 2.96334 0.92307 -1.24789 -1.27254 2.97037 0.79941 0.85208 -1.18819 2.92403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000032 0.003256 0.000662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.239680e-07 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 4 11 9 11 5 6 9 7 13 14 8 15 16 10 17 18 10 19 20 21 22 23 24 12 25 26 27 2.0241 1.515 1.48 1.4812 1.4617 1.5462 1.5396 1.5456 1.5454 1.1062 1.1103 1.5478 1.1098 1.1065 1.5473 1.1069 1.1067 1.5478 1.1067 1.107 1.1006 1.1095 1.1104 1.1068 1.5326 1.1045 1.0998 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 2 2 2 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 10 10 17 6 6 6 10 10 19 3 3 3 4 4 21 7 7 7 8 8 23 2 2 2 3 3 12 1 1 1 11 11 26 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 5 6 9 6 9 9 7 13 14 13 14 14 8 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 4 21 22 21 22 22 8 23 24 23 24 24 3 12 25 12 25 25 11 26 27 26 27 27 108.2025 105.7896 108.7544 107.1771 101.3855 111.8117 112.9073 113.999 111.6238 109.2811 108.1463 111.0865 109.291 107.2711 112.032 108.0885 109.1068 109.5853 110.458 107.4336 111.0091 108.8523 109.731 109.3581 110.4895 107.3113 111.5274 109.5345 108.644 110.4915 109.2506 107.2793 104.0454 106.3292 110.8634 114.0003 111.2044 110.1278 110.9371 109.3149 110.1918 109.4646 109.975 106.8653 107.2147 105.4895 110.9699 113.8671 107.0986 112.1343 111.2024 105.5734 106.3121 110.5105 111.8472 111.1461 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 4 11 11 11 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 6 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 3 3 3 25 25 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 4 4 4 11 11 11 9 9 9 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 6 9 3 12 25 4 21 22 2 12 25 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 3 21 22 3 21 22 3 21 22 10 17 18 10 17 18 10 17 18 10 19 20 10 19 20 10 19 20 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 1 26 27 1 26 27 1 26 98.019 -140.9389 -21.17 0.0709 121.7676 -116.5693 -35.8011 -156.4778 83.8259 22.4585 -93.8253 141.6216 64.187 -59.0898 -175.5549 -53.9657 -177.2425 66.2925 175.8907 52.6139 -63.8512 -66.1227 173.0403 56.5081 52.9672 -67.8698 175.598 -177.4564 61.7066 -54.8256 34.4105 149.7913 -84.9849 -81.7661 33.6147 158.8385 149.2082 -95.411 29.8128 55.6305 -64.7895 178.0486 177.8759 57.4559 -59.706 -63.9537 175.6263 58.4644 -53.8082 -176.4413 66.6654 66.1585 -56.4746 -173.3679 -175.6686 61.6983 -55.195 -56.2464 64.5613 -178.2802 63.8734 -175.3189 -58.1604 -178.2234 -57.4157 59.7428 55.3104 -65.4088 177.4706 177.3933 56.6741 -60.4465 -64.8067 174.474 57.3534 169.7458 52.8367 -71.5622 -72.9676 170.1233 45.7244 48.8395 -68.0696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.99909999999988 AuxInfo=1/0/N:10,7,8,5,6,12,9,11,4,1,3,2/E:(2,3)(4,5)/rA:27BrOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s4;s7s8;s2s3;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.121347 0.000000 3.475878 2.292098 0.000000 5.047454 1.464222 2.393220 0.000000 6.320288 2.397769 3.406933 1.534274 0.000000 5.554972 2.429666 3.533507 1.534914 2.562579 0.000000 7.077570 2.957139 4.650387 2.537313 1.533969 2.969083 0.000000 6.411463 2.978851 4.740244 2.536030 2.967766 1.534503 2.519991 0.000000 4.638988 2.369878 1.446522 1.553947 2.570413 2.566207 3.931603 3.928004 0.000000 7.480438 3.561712 5.327763 2.957832 2.534766 2.534561 1.534009 1.534147 4.412295 0.000000 2.876326 1.432044 1.432657 2.381841 3.473448 3.369447 4.315919 4.230609 2.344510 4.952137 0.000000 1.951178 2.400758 2.447389 3.259167 4.623017 3.635067 5.292674 4.467169 3.205918 5.562769 1.529867 0.000000 6.247675 2.581404 3.264755 2.169255 1.108791 3.505492 2.171538 3.947468 2.799300 3.489467 3.391219 4.772072 0.000000 7.075659 3.361981 3.918958 2.171141 1.106110 2.900325 2.177425 3.437642 2.797693 2.849297 4.296790 5.391926 1.778105 0.000000 6.340276 3.386947 4.043123 2.170124 2.893463 1.106875 3.428716 2.176061 2.795907 2.840070 4.208051 4.493808 3.901654 2.797067 0.000000 4.884488 2.644265 3.494621 2.176797 3.509457 1.106412 3.952691 2.169748 2.798602 3.487578 3.223930 3.019857 4.322075 3.907496 1.775274 0.000000 6.653348 2.660845 4.651928 2.830545 2.165832 3.370181 1.110163 2.788153 4.256619 2.174537 4.013199 4.963783 2.455662 3.083554 4.092769 4.160881 0.000000 8.055716 3.948816 5.475095 3.492650 2.174597 3.979467 1.105120 3.484792 4.738131 2.180779 5.244111 6.326940 2.521243 2.481997 4.270370 5.008419 1.774311 0.000000 7.031976 3.977098 5.607377 3.492260 3.979530 2.175304 3.484486 1.105086 4.734761 2.180476 5.123786 5.116564 5.005313 4.282776 2.484661 2.513606 3.793686 4.333927 0.000000 5.915339 2.682021 4.741209 2.825935 3.363686 2.167003 2.784870 1.109879 4.250121 2.173184 3.915394 4.040429 4.146147 4.095223 3.084142 2.462829 2.592273 3.791668 1.775162 0.000000 5.455623 3.163224 2.022752 2.247294 2.638648 3.363478 4.156416 4.642462 1.101698 4.820257 3.152177 4.201147 2.638574 2.559713 3.363941 3.783966 4.614509 4.750323 5.471868 5.066104 0.000000 4.688050 3.097153 2.064377 2.241187 3.423938 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-0.09832 0.00338 0.00590 -0.07854 -0.00957 -0.00546 0.00007 0.00338 -0.00994 0.00439 0.06784 0.13530 -0.04685 -0.01794 -0.05634 -0.44692 0.02773 -0.27732 -0.43964 0.18095 0.30489 -0.04576 -0.98798 0.11300 -0.00843 -0.33813 0.01210 0.00920 0.27194 -0.18641 -0.45542 -0.74891 0.53583 0.00040 -0.57502 0.08742 0.33917 -0.02702 -0.31029 -0.39977 -0.88130 -0.23633 -1.06958 0.06932 0.38511 1.12926 -0.47291 0.62193 -0.10504 0.64356 -0.24735 0.53420 0.13212 0.28280 -0.64067 -0.15818 0.16041 -0.64209 -0.41878 0.35591 0.16078 -0.21281 -0.01657 -0.09525 0.39278 0.24579 0.23784 -0.02529 -0.21480 0.36852 -0.05696 0.08821 -0.31941 -0.04753 -0.07261 -0.29395 0.38936 -0.61573 -0.27280 0.09229 0.20184 -0.20735 -0.68483 -0.14598 -0.17913 -0.42217 -0.58582 1.60332 0.24949 -0.69609 -1.12400 -0.12025 1.05161 0.30699 0.16779 -0.01895 -0.68862 1.14893 -0.34888 0.20418 1.53128 -0.49423 0.24134 0.41052 0.07189 -0.05251 -0.05770 -0.12965 -0.09223 -0.08180 0.04625 -0.14245 -0.00987 -0.03210 -0.02690 0.03720 -0.00539 -0.02481 -0.00071 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21219 0.76974 0.93607 1.36877 1.36286 0.16106 0.55261 0.54711 0.02225 0.02433 0.02547 1.13233 0.85935 0.93810 0.93086 0.97075 1.33649 1.13145 0.17577 0.47692 0.34934 1.13233 0.85938 0.94588 0.88802 1.11341 1.25788 1.06936 0.33386 0.38846 0.23196 1.17448 0.81387 0.74969 0.45925 0.86173 0.90163 0.75217 -0.02259 -0.03166 -0.08424 1.17427 0.81412 0.72466 0.64206 0.89088 0.88208 0.90008 0.12255 0.15647 0.20143 1.17428 0.81412 0.72484 0.63842 0.90171 0.87463 0.89627 0.14389 0.13231 0.19281 1.17427 0.81425 0.72237 0.62597 0.88777 0.88799 0.89247 0.11920 0.11956 0.16024 1.17427 0.81425 0.72261 0.62420 0.87761 0.89179 0.89796 0.09533 0.14557 0.15604 1.17438 0.81405 0.74536 0.66479 0.73871 0.97695 0.89118 0.07652 0.24015 0.12909 1.17428 0.81427 0.72355 0.61670 0.88682 0.86883 0.90949 0.14364 0.07445 0.17718 1.17460 0.81392 0.77732 0.47010 0.76946 0.87560 0.84143 0.06148 0.08943 0.09896 1.17442 0.81408 0.73313 0.79860 0.73541 0.91755 0.96800 0.10329 0.15276 0.29089 0.51146 0.26369 0.51394 0.28045 0.51306 0.27372 0.51533 0.28263 0.51041 0.26673 0.51586 0.28356 0.51588 0.28460 0.51071 0.27109 0.51626 0.24765 0.51939 0.26257 0.51513 0.29265 0.51550 0.27727 0.51435 0.21736 0.50513 0.20052 0.50891 0.20908 3.6620 -0.1812 -1.1292 3.8364 -94.2347 -81.8266 -81.0150 0.2573 -1.8814 0.7606 -8.5426 3.8655 4.6771 0.2573 -1.8814 0.7606 151.9125 48.6398 -20.3529 43.4947 23.9428 0.7174 35.6958 17.3405 -6.0404 -5.2656 -3279.0736 -693.9739 -384.6860 -301.7160 -1.7145 -270.5652 35.4157 15.2534 34.2698 -677.2638 -596.7073 -175.0002 26.5849 4.1587 -90.8724 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 0 219.99909999999988 AuxInfo=1/0/N:10,7,8,5,6,12,9,11,4,1,3,2/E:(2,3)(4,5)/rA:27BrOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s4;s7s8;s2s3;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.238721 0.000000 3.468018 2.367954 0.000000 5.225547 1.514953 2.386173 0.000000 6.205914 2.488391 3.129133 1.546210 0.000000 6.197420 2.458270 3.731249 1.539597 2.555414 0.000000 7.076819 3.016864 4.419873 2.557368 1.545396 2.985807 0.000000 7.090432 3.010807 4.875560 2.560050 2.983262 1.547795 2.549828 0.000000 4.615051 2.368177 1.481190 1.545553 2.576797 2.587413 3.943921 3.956740 0.000000 7.844989 3.608149 5.276188 2.989477 2.548950 2.559202 1.547347 1.547798 4.454947 0.000000 2.947815 1.479962 1.461674 2.426132 3.288932 3.642251 4.152034 4.454614 2.347050 4.981548 0.000000 2.024061 2.398071 2.509636 3.474488 4.643834 4.271470 5.391686 5.096427 3.230611 5.960788 1.532625 0.000000 5.837154 2.713354 2.803867 2.178077 1.106202 3.504686 2.200460 3.987870 2.761781 3.517418 3.055359 4.557600 0.000000 6.983828 3.442211 3.669132 2.166283 1.110268 2.831092 2.180511 3.385603 2.834438 2.818004 4.155194 5.469041 1.784841 0.000000 6.960812 3.416890 4.201664 2.159372 2.842118 1.109753 3.415899 2.186042 2.829920 2.852751 4.442319 5.130692 3.837675 2.666707 0.000000 5.816494 2.652680 3.858889 2.170267 3.504145 1.106532 3.977368 2.194838 2.790859 3.519575 3.664885 3.883287 4.326950 3.837287 1.786552 0.000000 6.598080 2.685669 4.411158 2.827690 2.172341 3.376729 1.106932 2.817565 4.229380 2.180614 3.802165 4.956228 2.508840 3.088198 4.075579 4.180950 0.000000 7.897496 4.014161 5.151517 3.512582 2.183506 3.994625 1.106658 3.514161 4.752556 2.194941 4.997837 6.333379 2.536566 2.503252 4.251193 5.030678 1.782980 0.000000 7.917758 4.006114 5.807599 3.510433 3.983859 2.183137 3.513916 1.106732 4.763087 2.195420 5.423991 5.899932 5.032055 4.204418 2.493974 2.539412 3.833019 4.362553 0.000000 6.628930 2.695658 4.898873 2.845650 3.394759 2.171789 2.823952 1.107013 4.257560 2.179678 4.157673 4.638177 4.222214 4.067536 3.088980 2.484079 2.639950 3.833822 1.782738 0.000000 5.403221 3.324482 2.078944 2.232470 2.718225 3.180764 4.225379 4.536485 1.100629 4.782927 3.256872 4.240412 2.815601 2.574704 3.063682 3.559619 4.716836 4.844997 5.295033 5.021038 0.000000 4.564361 2.837463 2.143711 2.204591 3.513151 2.672848 4.744159 4.168279 1.109510 4.978685 2.812628 3.167532 3.836667 3.709049 2.868630 2.449937 4.997648 5.641038 4.791610 4.450864 1.811860 0.000000 8.525795 4.354244 5.673913 3.393119 2.824013 2.844944 2.182654 2.184989 4.665060 1.110431 5.639495 6.666193 3.838367 2.638445 2.689783 3.861922 3.094482 2.510367 2.508476 3.094807 4.765838 5.168948 0.000000 8.577229 4.366633 6.228209 3.996895 3.510462 3.516633 2.191213 2.188830 5.503484 1.106759 5.772754 6.689097 4.363981 3.827783 3.858840 4.357894 2.509576 2.536866 2.538574 2.499877 5.872570 6.009503 1.780753 0.000000 3.041887 2.140164 2.075053 3.158804 3.589882 4.484124 4.297740 5.085539 3.209195 5.370173 1.104532 2.201040 3.067927 4.532119 5.290556 4.642679 3.786639 4.982928 6.121974 4.703509 3.944815 3.838239 6.089597 6.059123 0.000000 2.549821 2.582849 3.443493 3.917342 5.036361 4.516786 5.487039 5.039562 4.044298 5.960968 2.177064 1.099777 5.026424 5.963081 5.503418 4.089874 4.880638 6.451728 5.795934 4.367844 5.104119 3.987573 6.793632 6.536767 2.601685 0.000000 2.560686 2.760008 2.709515 3.479416 4.863736 3.999485 5.712607 5.018041 3.022452 6.063152 2.193919 1.099879 4.952716 5.537634 4.747363 3.395606 5.439766 6.713265 5.682551 4.694454 4.030278 2.589452 6.657328 6.860214 3.112767 1.814381 0.000000 1.9253198 0.2588943 0.2539582 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= 150 151 151 151 151 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5151 NPrTT= 25258 LenC2= 5008 LenP2D= 17417. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.82D-03 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -514.870034032874 -514.920851861135 -0.050817828260 -515.097995304880 -0.177143443746 -515.101640854173 -0.003645549293 -515.106426670568 -0.004785816395 -515.106583841951 -0.000157171383 -515.106601383219 -0.000017541269 -515.106603424255 -0.000002041036 -515.106603479438 -0.000000055183 -515.106603483831 -0.000000004393 -515.106603484830 -0.000000000999 -515.106603484863 -0.000000000034 -515.106603484872 -0.000000000009 -515.106603485 13 5.041808156629e+02 -2.705559045612e+03 9.314485843222e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699673. IVT= 88819 IEndB= 88819 NGot= 939524096 MDV= 873580252 LenX= 873580252 LenY= 873557010 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.44073264e+00 -7.12989518e-02 -4.44264113e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021463148 -0.002742471 0.001560449 0.009104647 -0.006810999 0.022765507 -0.023153037 0.016479731 0.000279468 0.002815252 0.005301610 -0.014217980 0.002519653 0.006603322 0.000343063 0.003686259 -0.003222059 -0.003565284 0.002294416 0.003557899 0.006856018 0.001727316 -0.007686344 0.001753065 0.000213163 0.004005466 -0.007470939 0.005699446 -0.002344493 0.004681153 -0.005931710 0.000089998 0.003573002 0.015310248 -0.009744942 0.002903817 -0.001548274 -0.001512441 -0.002357932 0.001542464 -0.000922411 -0.002151523 0.001195960 0.001443298 -0.001136546 -0.002184065 0.001235914 -0.001118696 0.000455068 -0.000431570 -0.002019356 0.000628726 0.001373792 -0.000135919 0.000336515 -0.001108578 -0.001086354 0.000586525 0.001466040 -0.000889780 0.006602025 -0.000847358 -0.002529902 0.006903505 -0.003651154 -0.004558679 0.000216698 0.001039066 -0.002872905 0.000363479 -0.000424094 0.000722300 -0.003908451 -0.007352928 -0.000429316 -0.003540203 0.003260829 0.000993505 -0.000472475 0.002944877 0.000109763 0.023153037 0.006272386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.116881194636 -515.116921135971 -0.000039941335 -515.116919053974 0.000002081998 -515.116922103697 -0.000003049724 -515.116922135897 -0.000000032200 -515.116922149438 -0.000000013541 -515.116922149956 -0.000000000518 -515.116922150028 -0.000000000071 -515.116922150034 -0.000000000007 -515.116922150 9 5.036998776932e+02 -2.684142541809e+03 9.211039584009e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699673. IVT= 88819 IEndB= 88819 NGot= 939524096 MDV= 873580252 LenX= 873580252 LenY= 873557010 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= 11476 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782310 -18.779119 -10.010338 -9.970175 -9.957102 -9.953205 -9.905284 -9.899457 -9.894705 -9.893362 -9.892024 -0.994227 -0.905552 -0.769767 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21358 0.76699 0.95542 1.33795 1.36017 0.21428 0.53563 0.55523 0.02399 0.02501 0.02755 1.13246 0.85925 0.94581 0.94864 0.96983 1.24296 1.17520 0.22146 0.43614 0.39003 1.13245 0.85928 0.95273 0.90926 1.16688 1.19427 1.03760 0.38099 0.37001 0.22689 1.17455 0.81386 0.75013 0.47719 0.85133 0.87202 0.76380 -0.03070 -0.01404 -0.05519 1.17428 0.81416 0.72309 0.64329 0.89445 0.87794 0.89350 0.11626 0.15002 0.17731 1.17428 0.81416 0.72354 0.64849 0.89089 0.88525 0.89057 0.13084 0.15427 0.17435 1.17429 0.81425 0.72237 0.63244 0.87736 0.89477 0.88679 0.09989 0.13898 0.15418 1.17429 0.81426 0.72289 0.62880 0.88056 0.88562 0.89130 0.11124 0.14099 0.14612 1.17441 0.81404 0.74314 0.66814 0.77103 0.95661 0.86420 0.09134 0.23690 0.11126 1.17431 0.81428 0.72332 0.62368 0.88314 0.86624 0.90299 0.14685 0.08606 0.16824 1.17464 0.81393 0.77223 0.49625 0.75851 0.84280 0.86165 0.01833 0.09833 0.10510 1.17449 0.81407 0.73615 0.79958 0.70432 0.91144 0.97242 0.10867 0.15766 0.29244 0.51283 0.25648 0.51192 0.29113 0.51147 0.28841 0.51301 0.27811 0.51126 0.26740 0.51472 0.28732 0.51492 0.28842 0.51176 0.26608 0.51420 0.24805 0.51419 0.27990 0.51358 0.29889 0.51498 0.27747 0.51588 0.22899 0.50669 0.19841 0.50927 0.20786 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 Br O O C C C C C C C C C H H H H H H H H H H H H H H H -0.015820 -0.321767 -0.230357 0.397053 -0.464302 -0.486656 -0.395314 -0.396062 -0.431077 -0.389096 0.058236 -0.671225 0.230688 0.196950 0.200113 0.208887 0.221340 0.197967 0.196652 0.222158 0.237747 0.205908 0.187526 0.207550 0.255131 0.294905 0.282864 0.00000 1.47547487e+00 -2.16348330e-01 -4.83846819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7503 -0.5499 -1.2298 3.9849 -95.3534 -82.3738 -79.4716 2.7613 -1.2003 1.0796 -9.6205 3.3591 6.2613 2.7613 -1.2003 1.0796 177.8606 17.4694 -23.8674 43.1574 8.4619 -5.9805 38.9585 9.0565 -6.7635 -4.7122 -3759.1490 -516.7281 -424.1594 -170.7636 73.0793 -112.7031 12.5868 69.9698 7.8081 -695.0131 -669.3052 -148.0248 18.4585 18.9632 -40.1727 0 -515.1169222 5.793E-9 8.66E-5 -7.1525757,2.4974288,4.6551469,2.0529339,-0.8924161,0.8026402 C01 [X(C9H15Br1O2)] 1.4754749 -0.2163483 -0.4838468 @ -0.000005634 -0.000027963 0.000023734 -0.000240007 0.000128954 -0.000030473 -0.000013175 0.000261001 -0.000177416 0.000054746 -0.000006772 -0.000057066 -0.000018581 -0.000002306 0.000005401 0.000013909 0.000014156 0.000039364 -0.000004801 0.000016464 -0.000011856 0.000009660 0.000037068 -0.000041977 -0.000097430 -0.000026413 0.000164252 -0.000010208 0.000004695 -0.000009005 0.000355516 -0.000431276 0.000201340 -0.000039213 0.000115465 0.000011085 -0.000022617 -0.000008801 0.000001326 -0.000004344 0.000013304 0.000006301 -0.000001418 0.000000678 -0.000006843 0.000001664 0.000005374 0.000001372 0.000001041 0.000000013 0.000010199 -0.000009131 0.000001900 0.000007117 0.000010279 0.000001947 -0.000007200 0.000003419 -0.000005592 -0.000005581 -0.000014617 -0.000018161 -0.000015978 0.000012485 -0.000013493 -0.000031200 0.000001251 0.000017787 -0.000006033 0.000012066 0.000006080 -0.000017839 -0.000032884 0.000015837 -0.000039805 0.000006126 -0.000054314 -0.000015227 0.000031896 -0.000045630 0.000002007 219.99909999999988 AuxInfo=1/0/N:10,7,8,5,6,12,9,11,4,1,3,2/E:(2,3)(4,5)/rA:27BrOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s4;s7s8;s2s3;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000228353 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H15BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.99909999999988 0 1 AuxInfo=1/0/N:10,7,8,5,6,12,9,11,4,1,3,2/E:(2,3)(4,5)/rA:27BrOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s4;s7s8;s2s3;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21970.inp" -scrdir="/scratch/" chk=000228353-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 000228353 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 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 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 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| 0.000400 0.000120 0.052007 0.015253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.189918e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 744.2217434048 151 343 151 46 46 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 27 27 27 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 0 219.99909999999988 AuxInfo=1/0/N:10,7,8,5,6,12,9,11,4,1,3,2/E:(2,3)(4,5)/rA:27BrOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s4;s7s8;s2s3;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.238722 0.000000 3.468018 2.367954 0.000000 5.225547 1.514953 2.386173 0.000000 6.205915 2.488391 3.129133 1.546210 0.000000 6.197421 2.458270 3.731249 1.539597 2.555414 0.000000 7.076819 3.016864 4.419873 2.557368 1.545395 2.985807 0.000000 7.090433 3.010808 4.875560 2.560050 2.983262 1.547795 2.549829 0.000000 4.615051 2.368178 1.481189 1.545553 2.576797 2.587413 3.943922 3.956740 0.000000 7.844989 3.608149 5.276188 2.989477 2.548950 2.559202 1.547348 1.547798 4.454947 0.000000 2.947815 1.479962 1.461674 2.426132 3.288932 3.642251 4.152034 4.454614 2.347050 4.981547 0.000000 2.024062 2.398071 2.509637 3.474488 4.643834 4.271471 5.391686 5.096427 3.230611 5.960788 1.532625 0.000000 5.837154 2.713354 2.803867 2.178077 1.106202 3.504686 2.200460 3.987870 2.761781 3.517418 3.055359 4.557600 0.000000 6.983829 3.442212 3.669132 2.166283 1.110269 2.831092 2.180512 3.385604 2.834438 2.818004 4.155194 5.469042 1.784841 0.000000 6.960813 3.416891 4.201664 2.159372 2.842118 1.109753 3.415900 2.186043 2.829920 2.852752 4.442319 5.130692 3.837676 2.666708 0.000000 5.816494 2.652680 3.858889 2.170267 3.504145 1.106532 3.977369 2.194839 2.790859 3.519576 3.664884 3.883287 4.326950 3.837288 1.786552 0.000000 6.598081 2.685669 4.411159 2.827690 2.172341 3.376729 1.106932 2.817565 4.229380 2.180614 3.802165 4.956229 2.508840 3.088198 4.075579 4.180950 0.000000 7.897496 4.014161 5.151517 3.512582 2.183506 3.994625 1.106658 3.514162 4.752556 2.194942 4.997837 6.333379 2.536566 2.503252 4.251193 5.030679 1.782980 0.000000 7.917759 4.006114 5.807600 3.510433 3.983859 2.183137 3.513916 1.106731 4.763088 2.195419 5.423991 5.899932 5.032054 4.204418 2.493975 2.539413 3.833018 4.362552 0.000000 6.628930 2.695657 4.898874 2.845650 3.394759 2.171789 2.823953 1.107014 4.257560 2.179678 4.157673 4.638177 4.222214 4.067537 3.088980 2.484078 2.639950 3.833823 1.782738 0.000000 5.403222 3.324482 2.078944 2.232470 2.718225 3.180764 4.225379 4.536484 1.100629 4.782927 3.256872 4.240412 2.815601 2.574704 3.063682 3.559619 4.716836 4.844997 5.295033 5.021037 0.000000 4.564361 2.837464 2.143711 2.204591 3.513152 2.672848 4.744159 4.168279 1.109510 4.978685 2.812627 3.167532 3.836668 3.709050 2.868630 2.449937 4.997648 5.641039 4.791611 4.450864 1.811860 0.000000 8.525795 4.354244 5.673913 3.393119 2.824013 2.844943 2.182654 2.184990 4.665060 1.110431 5.639494 6.666193 3.838366 2.638444 2.689783 3.861922 3.094481 2.510367 2.508476 3.094808 4.765837 5.168948 0.000000 8.577230 4.366633 6.228209 3.996895 3.510461 3.516634 2.191213 2.188831 5.503485 1.106759 5.772755 6.689097 4.363981 3.827783 3.858840 4.357895 2.509576 2.536866 2.538574 2.499878 5.872570 6.009504 1.780753 0.000000 3.041888 2.140164 2.075053 3.158805 3.589882 4.484124 4.297740 5.085540 3.209195 5.370173 1.104533 2.201041 3.067927 4.532120 5.290556 4.642679 3.786640 4.982927 6.121974 4.703509 3.944816 3.838240 6.089597 6.059123 0.000000 2.549821 2.582849 3.443494 3.917341 5.036360 4.516786 5.487039 5.039562 4.044298 5.960968 2.177064 1.099776 5.026423 5.963081 5.503418 4.089874 4.880638 6.451728 5.795934 4.367844 5.104119 3.987573 6.793631 6.536767 2.601685 0.000000 2.560686 2.760008 2.709515 3.479416 4.863736 3.999485 5.712607 5.018041 3.022451 6.063151 2.193918 1.099879 4.952716 5.537634 4.747363 3.395606 5.439766 6.713265 5.682551 4.694454 4.030278 2.589452 6.657328 6.860215 3.112768 1.814382 0.000000 C9H15BrO2 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 0 219.99909999999988 AuxInfo=1/0/N:10,7,8,5,6,12,9,11,4,1,3,2/E:(2,3)(4,5)/rA:27BrOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s4;s7s8;s2s3;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9253195 0.2588942 0.2539582 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= 5151 NPrTT= 25258 LenC2= 5008 LenP2D= 17417. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.82D-03 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -514.892796956187 -514.936755430837 -0.043958474650 -515.103142730681 -0.166387299844 -515.110444104291 -0.007301373610 -515.116758465635 -0.006314361344 -515.117030202192 -0.000271736558 -515.117055064422 -0.000024862230 -515.117059050525 -0.000003986102 -515.117059116982 -0.000000066457 -515.117059136032 -0.000000019050 -515.117059137365 -0.000000001332 -515.117059137456 -0.000000000092 -515.117059137461 -0.000000000005 -515.117059137 13 5.036992161421e+02 -2.684142101477e+03 9.211040827926e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699925. IVT= 89071 IEndB= 89071 NGot= 939524096 MDV= 873580000 LenX= 873580000 LenY= 873556758 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523671 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67618940. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 5.75D-15 1.19D-09 XBig12= 1.57D+02 5.46D+00. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.75D-15 1.19D-09 XBig12= 2.23D+01 9.68D-01. 81 vectors produced by pass 2 Test12= 5.75D-15 1.19D-09 XBig12= 1.24D-01 5.97D-02. 81 vectors produced by pass 3 Test12= 5.75D-15 1.19D-09 XBig12= 3.80D-05 1.09D-03. 41 vectors produced by pass 4 Test12= 5.75D-15 1.19D-09 XBig12= 3.20D-09 7.19D-06. 3 vectors produced by pass 5 Test12= 5.75D-15 1.19D-09 XBig12= 2.74D-13 6.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.544 4.910 93.934 -4.123 -0.917 92.766 225.109 12.529 157.482 -13.795 3.364 151.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1242.300S Sat Jan 6 20:29:51 2018 -18.78229 -18.77909 -10.01032 -9.97017 -9.95710 -9.95319 -9.90530 -9.89948 -9.89473 -9.89339 -9.89206 -0.99421 -0.90554 -0.76978 -0.74776 -0.70416 -0.67766 -0.65019 -0.62168 -0.55893 -0.55186 -0.53999 -0.49537 -0.46614 -0.44509 -0.43181 -0.41275 -0.40310 -0.39934 -0.39353 -0.37931 -0.36292 -0.35323 -0.34529 -0.33670 -0.32827 -0.31647 -0.30612 -0.29267 -0.27672 -0.27329 -0.26784 -0.24363 -0.23808 -0.22961 -0.21923 -0.05474 0.03618 0.03987 0.04613 0.05290 0.05901 0.08249 0.09219 0.10423 0.10743 0.10882 0.11105 0.12513 0.12683 0.13802 0.14555 0.15049 0.15635 0.16205 0.17197 0.17682 0.18920 0.19341 0.19695 0.19985 0.20599 0.21067 0.21960 0.22114 0.23612 0.24840 0.26466 0.28361 0.28790 0.30138 0.30415 0.31283 0.31710 0.33324 0.34107 0.35789 0.36767 0.36910 0.37336 0.38864 0.40067 0.43248 0.43457 0.43810 0.45186 0.46680 0.47235 0.47830 0.48807 0.48996 0.51702 0.52899 0.56555 0.59120 0.66281 0.71902 0.75782 0.78067 0.82350 0.83683 0.85453 0.86357 0.91082 0.93369 0.97166 0.97951 0.98582 1.00196 1.01763 1.04716 1.06905 1.08750 1.10016 1.11121 1.12673 1.14395 1.15486 1.17610 1.18169 1.19114 1.21698 1.24140 1.30894 1.35228 1.39425 1.44210 1.68594 1.83072 6.20728 22.40756 22.46270 22.56110 22.58515 22.60609 22.60758 22.65769 22.66945 22.68675 41.51251 41.57395 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 Br O O C C C C C C C C C H H H H H H H H H H H H H H H -0.015863 -0.321756 -0.230392 0.397075 -0.464420 -0.486888 -0.395654 -0.396012 -0.431179 -0.389305 0.058300 -0.671154 0.230778 0.197099 0.200245 0.208909 0.221521 0.198060 0.196686 0.222231 0.237724 0.205903 0.187670 0.207606 0.255087 0.294902 0.282828 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O C C C C C C C C C -0.015863 -0.321756 -0.230392 0.397075 -0.036542 -0.077734 0.023927 0.022905 0.012447 0.005971 0.313386 -0.093424 0.00000 -1.47742854e+00 -2.08051063e-01 4.82397006e-01 1.56544268e+02 4.91010217e+00 9.39338013e+01 -4.12291109e+00 -9.17401278e-01 9.27661520e+01 -0.0005 -0.0001 0.0005 6.0505 8.9451 30.0521 52.7709 66.7779 102.3323 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9570 61.6703 102.3259 132.4278 169.2193 186.4620 230.5798 280.4794 318.2991 356.0081 405.7316 424.1145 429.5865 468.2451 511.8945 601.3228 639.9355 695.9960 730.7125 774.9093 781.0380 809.8438 849.3430 873.5877 899.9484 908.0410 929.7530 934.8596 957.0506 985.0474 998.1291 1053.2254 1078.7587 1086.4315 1102.5890 1126.7553 1142.2608 1148.7005 1158.2600 1177.6693 1207.8979 1240.4706 1248.6273 1262.5673 1272.6259 1290.6892 1323.8959 1331.7894 1340.5341 1342.3306 1344.4251 1350.3249 1366.2596 1426.0731 1448.3750 1459.7354 1464.2380 1470.4832 1471.5160 1476.7579 2964.2518 2966.5989 2968.8581 2975.0463 2989.3296 2991.0333 3033.3553 3036.9274 3042.0449 3043.4802 3050.7616 3057.8551 3065.1365 3099.5553 3156.0737 5.4995 5.0582 4.1164 3.1857 4.6627 3.1657 2.9451 2.0448 2.6493 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