Gaussian 09 GINC-KIMIK2077 CBGUSER 000200427 EM64L-G09RevD.01 5-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 155.95689999999996 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)/CRV:3.2,4.2/rA:14BrOCCCC2C2HHHHHHH/rB:;s2;s3;s3;s3;s1s6;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22102.inp" -scrdir="/scratch/" chk=000200427.chk nprocshared=4 mem=3GB #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 000200427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 16 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 3 4 4 4 5 5 5 6 7 3 14 4 5 6 8 9 10 11 12 13 7 1.7758 1.445 0.9768 1.5279 1.532 1.4675 1.0978 1.0996 1.0943 1.0961 1.0978 1.0954 1.2059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 3 3 8 8 9 3 3 3 11 11 12 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 14 4 5 6 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 111.4712 103.5152 109.1782 108.7858 113.3179 111.4348 110.3046 110.6862 110.672 111.9072 106.5659 108.5969 108.2254 111.5927 110.412 112.2304 107.6854 107.3052 107.3963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 3 1 3 1 6 7 6 7 7 6 7 6 13 13 13 13 -1 -1 -2 -2 180.2467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9377 180.3538 180.0232 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 14 14 14 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 5 6 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 -176.4925 62.535 -57.8882 -60.9459 56.9722 177.7712 57.1869 175.105 -64.0959 -177.701 -59.7829 61.0161 171.5527 51.8243 -67.9591 56.7584 -62.97 177.2466 -68.9597 171.3119 51.5285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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 14 14 14 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= 1540 NPrTT= 7534 LenC2= 1527 LenP2D= 5800. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T EigKep= 2.07D-03 NBF= 85 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 85 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00336 0.00894 0.04600 0.04644 0.04681 0.05256 0.05529 0.05688 0.05753 0.05863 0.06191 0.07016 0.10365 0.14101 0.15732 0.16000 0.16002 0.16069 0.16352 0.17256 0.18510 0.21582 0.27453 0.28661 0.29721 0.33461 0.33817 0.33951 0.34114 0.34173 0.34422 0.35477 0.37714 0.51416 1.03736 RFO step: Lambda=-1.22942889D-07. 1 2 0.00117638 0.00000096 0.00000093 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.48227 2.81733 1.87594 2.91422 2.92813 2.80859 2.08504 2.08221 2.08449 2.08664 2.08557 2.08848 2.33157 1.89401 1.81600 1.91376 1.91688 1.95208 1.93851 1.92378 1.90242 1.92044 1.93206 1.89615 1.90797 1.90441 1.93682 1.90162 1.93788 1.90295 1.88531 1.89861 3.12695 3.15112 3.15336 3.13352 -3.06140 1.13124 -0.98520 -1.03761 1.03999 -3.13679 1.02677 3.10437 -1.07240 -3.09898 -1.02138 1.08503 3.07065 0.97525 -1.11544 1.06546 -1.02994 -3.12064 -1.10025 3.08753 0.99684 0.00005 -0.00007 -0.00003 -0.00003 -0.00006 0.00004 0.00004 0.00002 0.00000 0.00002 0.00003 0.00001 0.00007 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00008 0.00008 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00010 -0.00003 -0.00014 -0.00013 0.00002 -0.00006 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00020 -0.00029 0.00007 0.00010 -0.00001 0.00005 0.00007 0.00018 0.00004 0.00007 -0.00016 -0.00006 -0.00007 0.00023 0.00022 -0.00006 -0.00013 -0.00010 -0.00018 0.00065 0.00053 0.00012 -0.00008 -0.00004 0.00009 -0.00009 0.00045 0.00038 0.00036 0.00036 0.00029 0.00027 0.00048 0.00041 0.00039 -0.00093 -0.00106 -0.00094 -0.00062 -0.00074 -0.00063 -0.00073 -0.00085 -0.00074 0.00006 0.00006 0.00004 -0.00002 -0.00029 0.00002 0.00009 0.00003 0.00004 0.00006 0.00011 0.00007 0.00005 -0.00006 0.00034 -0.00016 -0.00009 -0.00009 0.00011 -0.00010 -0.00022 0.00020 0.00018 -0.00012 -0.00004 -0.00001 0.00001 -0.00033 0.00033 -0.00012 0.00003 0.00007 0.00056 0.00053 -0.00018 -0.00008 0.00212 0.00211 0.00240 0.00073 0.00057 0.00080 0.00070 0.00054 0.00077 0.00059 0.00043 0.00066 -0.00016 0.00020 0.00011 -0.00043 -0.00008 -0.00016 -0.00044 -0.00008 -0.00017 0.00016 0.00003 -0.00010 -0.00016 -0.00027 -0.00005 0.00009 0.00005 0.00001 0.00006 0.00008 0.00004 0.00005 0.00014 0.00005 -0.00009 0.00000 -0.00010 0.00016 -0.00003 -0.00004 0.00023 0.00026 -0.00028 -0.00009 -0.00008 0.00024 -0.00010 0.00027 -0.00026 -0.00006 -0.00011 0.00121 0.00107 -0.00007 -0.00016 0.00208 0.00221 0.00230 0.00118 0.00095 0.00117 0.00106 0.00083 0.00104 0.00106 0.00083 0.00105 -0.00109 -0.00086 -0.00083 -0.00105 -0.00082 -0.00079 -0.00117 -0.00093 -0.00091 3.48243 2.81735 1.87585 2.91406 2.92786 2.80855 2.08513 2.08226 2.08450 2.08671 2.08565 2.08853 2.33162 1.89416 1.81606 1.91367 1.91688 1.95198 1.93867 1.92375 1.90238 1.92067 1.93231 1.89586 1.90788 1.90433 1.93706 1.90152 1.93815 1.90269 1.88525 1.89851 3.12816 3.15219 3.15330 3.13336 -3.05932 1.13345 -0.98290 -1.03643 1.04094 -3.13562 1.02783 3.10520 -1.07136 -3.09791 -1.02054 1.08608 3.06956 0.97439 -1.11627 1.06441 -1.03076 -3.12142 -1.10142 3.08660 0.99593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000028 0.005007 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.532834e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 3 4 4 4 5 5 5 6 7 3 14 4 5 6 8 9 10 11 12 13 7 1.8427 1.4909 0.9927 1.5421 1.5495 1.4862 1.1034 1.1019 1.1031 1.1042 1.1036 1.1052 1.2338 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 2 2 2 4 4 5 3 3 3 8 8 9 3 3 3 11 11 12 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 14 4 5 6 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 108.519 104.0494 109.6503 109.829 111.8457 111.0684 110.2246 109.0005 110.033 110.6986 108.6413 109.3187 109.1148 110.9717 108.9547 111.0322 109.0308 108.0206 108.7824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 3 1 3 6 7 6 7 6 7 13 13 13 -1 -1 -2 179.1609 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 180.5462 180.6745 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 14 14 14 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 5 6 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 -175.4054 64.8154 -56.448 -59.4509 59.5868 -179.7248 58.8296 177.8673 -61.4442 -177.5584 -58.5206 62.1678 175.9353 55.8777 -63.9102 61.0462 -59.0114 -178.7993 -63.0399 176.9025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 155.95689999999996 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)/CRV:3.2,4.2/rA:14BrOCCCC2C2HHHHHHH/rB:;s2;s3;s3;s3;s1s6;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.097074 0.000000 4.449194 1.444979 0.000000 5.205149 2.335429 1.527861 0.000000 5.188215 2.426851 1.532045 2.556289 0.000000 2.981709 2.367968 1.467503 2.475212 2.461927 0.000000 1.775797 3.421191 2.673401 3.530350 3.515255 1.205913 0.000000 6.264448 2.589374 2.173605 1.097811 2.798058 3.425846 4.551713 0.000000 5.140869 2.556558 2.174759 1.099579 3.504980 2.742937 3.608988 1.761423 0.000000 5.178990 3.320540 2.186223 1.094330 2.868267 2.768704 3.642867 1.780169 1.777445 0.000000 5.251729 3.385476 2.187334 2.809283 1.096060 2.811046 3.704341 3.118580 3.838017 2.685914 0.000000 6.242042 2.625955 2.173817 2.839712 1.097795 3.410123 4.532628 2.638839 3.812857 3.275267 1.771320 0.000000 5.040443 2.777429 2.194734 3.513918 1.095388 2.686346 3.526324 3.820661 4.349044 3.855188 1.765077 1.767508 0.000000 4.991892 0.976818 2.018771 3.223786 2.650217 2.567100 3.444054 3.515261 3.460681 4.126009 3.683865 2.918298 2.596025 0.000000 4.7645627 0.5829644 0.5783924 -9.88588 -0.94739 -0.81336 -0.73436 -0.67164 -0.63596 -0.56214 -0.49902 -0.45458 -0.42077 -0.40187 -0.35774 -0.34386 -0.34222 -0.32778 -0.32610 -0.32038 -0.28923 -0.24177 -0.22924 -0.22158 -0.03337 -0.00416 0.01339 0.03715 0.04624 0.04837 0.07623 0.11216 0.11959 0.13022 0.14274 0.15463 0.17513 0.18844 0.19147 0.20131 0.21424 0.22815 0.26785 0.28649 0.29466 0.31297 0.32476 0.34079 0.35613 0.38076 0.40201 0.41446 0.44051 0.44422 0.46490 0.50251 0.52432 0.59712 0.60509 0.68232 0.70636 0.80500 0.86173 0.87994 0.89233 0.93304 1.01685 1.04272 1.07209 1.09037 1.10181 1.13116 1.15063 1.24802 1.27184 1.67703 8.89373 22.34627 22.56596 22.62567 22.65049 22.81945 41.51974 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 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 -18.75972 -9.98622 -9.94264 -9.91274 -9.89206 -9.88588 -0.94739 -0.81336 -0.73436 -0.67164 -0.63596 -0.56214 -0.49902 -0.45458 -0.42077 -0.40187 -0.35774 -0.34386 -0.34222 -0.32778 -0.32610 -0.32038 -0.28923 -0.24177 -0.22924 -0.22158 -0.03337 -0.00416 0.01339 0.03715 0.04624 0.04837 0.07623 0.11216 0.11959 0.13022 0.14274 0.15463 0.17513 0.18844 0.19147 0.20131 0.21424 0.22815 0.26785 0.28649 0.29466 0.31297 0.32476 0.34079 0.35613 0.38076 0.40201 0.41446 0.44051 0.44422 0.46490 0.50251 0.52432 0.59712 0.60509 0.68232 0.70636 0.80500 0.86173 0.87994 0.89233 0.93304 1.01685 1.04272 1.07209 1.09037 1.10181 1.13116 1.15063 1.24802 1.27184 1.67703 8.89373 22.34627 22.56596 22.62567 22.65049 22.81945 41.51974 -0.00005 -0.00015 0.00012 -0.00067 -0.00010 -0.00006 0.00206 0.53515 -0.09198 -0.17568 -0.00290 -0.08847 -0.09831 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0.00943 0.06839 0.00045 0.07663 -0.05087 -0.19213 -0.19809 0.06960 0.03490 -0.01087 -0.12176 -0.77480 0.14880 -0.11154 -0.08767 -1.97966 0.62587 -0.59218 -0.81849 -0.54500 -0.64797 0.20273 0.06910 -0.30689 -0.18237 -0.06524 -0.46192 -0.48643 -0.41410 -0.72839 0.14121 0.08285 0.07757 -0.09633 -0.27958 0.67218 0.40251 -0.01199 0.39951 -0.72514 -0.22784 0.35646 0.67241 -0.77260 0.83502 -0.95130 -1.25360 -0.22686 -0.27008 -1.59754 -1.40449 -0.29416 -0.00270 -0.16270 -0.13094 0.29588 -0.08081 -0.05188 0.14874 0.07617 -0.01723 0.00497 0.00005 -0.00022 -0.00012 -0.00019 -0.00042 -0.00017 0.00764 0.00223 0.04374 -0.03354 0.10596 0.05524 -0.01371 0.02227 0.14578 0.07751 0.02574 0.12595 -0.07925 -0.08055 -0.04968 0.15496 0.04579 -0.00063 -0.00405 0.00010 -0.00698 -0.01865 0.01931 0.00525 -0.00091 -0.00172 -0.02431 0.06239 -0.06586 -0.05230 0.05350 -0.03649 0.05156 0.03793 0.00855 -0.00198 0.09210 -0.00800 -0.00229 -0.04147 0.00914 0.07378 -0.11558 0.03893 -0.01387 -0.07674 -0.03863 -0.04016 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-0.00004 -0.00018 -0.00019 0.00012 0.13093 -0.00521 -0.08982 0.03420 0.02639 0.08526 -0.18481 -0.05610 -0.05563 0.00586 -0.06669 -0.04478 -0.06047 -0.01105 -0.01988 -0.01437 0.14156 0.01997 0.02658 -0.00149 -0.01007 0.04325 -0.00932 -0.05828 -0.00280 -0.00787 0.13803 0.00325 0.05961 -0.02734 0.00497 -0.00360 -0.02403 -0.04959 -0.02298 -0.04853 0.02392 -0.02618 -0.05010 0.02673 -0.02127 0.08729 -0.05648 0.02658 -0.05540 -0.03312 0.06271 -0.00188 -0.02993 0.01702 0.04808 -0.01017 0.00881 0.12385 0.05606 -0.42522 -0.32018 -0.06661 -0.22028 0.12450 0.16212 0.64627 0.91671 0.00314 0.15575 -0.03799 -0.32861 0.12909 0.35216 -0.28347 0.26990 0.53073 -0.03478 0.00982 0.00222 -0.01036 0.00234 0.00538 -0.02148 0.00061 0.00062 0.00078 -0.00012 -0.00015 0.00157 0.01086 -0.00878 -0.03191 0.00696 0.01792 0.03449 -0.11393 -0.03367 -0.03478 -0.00152 -0.04627 -0.02998 -0.06134 -0.00762 -0.02388 0.00495 0.10868 0.00076 0.03106 -0.01487 -0.02979 0.29917 -0.09109 -0.59782 -0.13622 -0.08742 1.22220 0.08518 0.49814 -0.31905 0.62970 0.00170 -0.28020 -0.31831 0.20837 -0.18075 -0.18871 0.14558 -0.36298 0.05763 -0.26534 0.23181 -0.01519 0.17846 -0.06414 0.01616 0.00708 0.12930 -0.26599 0.04027 0.59969 -0.28828 0.54137 -0.33716 -0.22254 0.00181 0.32187 -0.12228 1.64221 -0.16505 -0.47540 -1.10750 -0.52137 0.28221 -0.27947 0.04484 -0.02109 -0.33558 0.15588 -0.18636 0.52918 -0.25148 0.22874 -0.03476 -0.02439 -0.05605 0.01438 0.03774 -0.01523 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 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21076 0.82279 0.90271 1.38870 1.38507 0.12160 0.50232 0.50364 0.02039 0.01429 0.01435 1.13232 0.85947 0.94427 0.91288 1.27330 1.18449 0.99714 0.49448 0.39068 0.24696 1.17443 0.81399 0.75402 0.45673 0.85134 0.93204 0.75461 0.05102 0.07294 -0.01636 1.17421 0.81427 0.72922 0.68495 0.92629 0.87542 0.92528 0.21459 0.14993 0.20702 1.17423 0.81429 0.72932 0.68358 0.92605 0.87874 0.92232 0.21782 0.15137 0.22305 1.17449 0.81386 0.74796 0.26778 0.95365 0.80377 0.81203 -0.28806 0.08721 0.14443 1.17428 0.81408 0.69668 0.85505 0.89565 0.87326 0.85375 -0.16715 0.32235 0.29607 0.51054 0.25639 0.50924 0.24469 0.51251 0.27442 0.51181 0.26251 0.51017 0.24929 0.51373 0.26440 0.49404 0.16579 0.1609 1.3129 0.7258 1.5088 -48.7021 -49.8095 -50.5747 -1.5916 -2.6681 -2.9663 0.9934 -0.1141 -0.8793 -1.5916 -2.6681 -2.9663 -44.6712 -3.5423 -9.1544 -28.7174 0.6569 3.4317 -25.1551 4.5497 -3.8846 3.4673 -1370.1649 -227.9162 -167.7832 -6.2702 2.1541 -4.1976 -1.6100 20.1438 -11.6057 -297.1045 -298.6761 -68.1430 -4.7041 7.6232 -8.7859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.95689999999996 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)/CRV:3.2,4.2/rA:14BrOCCCC2C2HHHHHHH/rB:;s2;s3;s3;s3;s1s6;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.249635 0.000000 4.562633 1.490865 0.000000 5.327250 2.391052 1.542138 0.000000 5.298808 2.485418 1.549501 2.560758 0.000000 3.076507 2.436155 1.486243 2.496991 2.490407 0.000000 1.842737 3.513666 2.719953 3.585239 3.560660 1.233813 0.000000 6.383822 2.601677 2.168765 1.103356 2.782785 3.440242 4.601175 0.000000 5.235382 2.617781 2.180928 1.101856 3.513776 2.741740 3.639952 1.791280 0.000000 5.296691 3.376870 2.190304 1.103063 2.829757 2.781101 3.689699 1.799836 1.796340 0.000000 5.276312 3.450446 2.201125 2.833040 1.104204 2.783596 3.674196 3.162157 3.845679 2.655014 0.000000 6.360543 2.687283 2.174834 2.785562 1.103636 3.436068 4.582579 2.551559 3.782308 3.165586 1.797781 0.000000 5.185808 2.784190 2.202625 3.523602 1.105178 2.738266 3.601573 3.791337 4.359474 3.844725 1.787661 1.795791 0.000000 5.090339 0.992707 2.036736 3.268970 2.694896 2.592998 3.485939 3.535444 3.514290 4.159763 3.713320 3.013113 2.579105 0.000000 4.6376841 0.5542431 0.5518652 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= 85 85 85 85 85 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1540 NPrTT= 7534 LenC2= 1524 LenP2D= 5777. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T EigKep= 2.12D-03 NBF= 85 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 85 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= 85 85 85 85 85 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -282.663922397605 -282.708352319819 -0.044429922214 -282.842549459123 -0.134197139304 -282.852729287949 -0.010179828826 -282.876534129692 -0.023804841743 -282.878413337300 -0.001879207608 -282.878471008122 -0.000057670821 -282.878474996371 -0.000003988249 -282.878475110284 -0.000000113913 -282.878475118778 -0.000000008494 -282.878475119795 -0.000000001017 -282.878475119803 -0.000000000008 -282.878475119804 -0.000000000001 -282.878475120 13 2.730252645739e+02 -1.180494117884e+03 3.617340223299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7629679. IVT= 41273 IEndB= 41273 NGot= 402653184 MDV= 395930572 LenX= 395930572 LenY= 395922906 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= 3655 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.33217450e-02 5.16526503e-01 2.85566676e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 8 6 6 6 6 6 1 1 1 1 1 1 1 0.036485920 0.000016117 -0.000829177 -0.016588714 -0.012651430 -0.020915601 0.000516995 0.002120263 0.005582664 -0.002637667 -0.008048339 0.003764510 -0.004764352 0.004127726 0.008590588 -0.040525453 -0.001653996 0.005727737 0.018843180 0.000668801 -0.000140519 -0.004065908 0.003442919 -0.000441470 0.002915727 -0.000136809 -0.002075573 0.002318514 0.000813532 0.005632701 0.002171965 -0.000253412 0.005610633 -0.004432334 -0.002764326 -0.001441147 0.004354752 0.004054410 -0.003943453 0.005407377 0.010264544 -0.005121893 0.040525453 0.010723759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -282.884915880859 -282.884928209711 -0.000012328852 -282.884927511269 0.000000698443 -282.884928400209 -0.000000888940 -282.884928421623 -0.000000021414 -282.884928431278 -0.000000009655 -282.884928431358 -0.000000000080 -282.884928431364 -0.000000000005 -282.884928431366 -0.000000000002 -282.884928431 9 2.725997025670e+02 -1.171242161431e+03 3.573695576611e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7629679. IVT= 41273 IEndB= 41273 NGot= 402653184 MDV= 395930572 LenX= 395930572 LenY= 395922906 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= 3655 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 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 -18.765052 -9.992373 -9.952933 -9.923134 -9.898138 -9.891190 -0.933136 -0.800836 -0.733464 -0.670036 -0.633042 -0.559099 -0.489589 -0.449692 -0.416568 -0.397628 -0.359236 -0.344966 -0.340822 -0.323971 -0.321917 -0.318649 -0.294879 -0.242919 -0.231761 -0.224206 -0.060920 -0.015717 0.003334 0.032275 0.045778 0.047821 0.070502 0.109217 0.111786 0.122430 0.131755 0.152426 0.171586 0.179739 0.188323 0.195288 0.212035 0.214332 0.263914 0.283736 0.287379 0.313263 0.321628 0.336274 0.350535 0.376049 0.389183 0.402340 0.441021 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57.374122 57.398207 57.398100 57.372658 57.416642 105.849273 2.725997025670D+02 PT355.700S Sun Nov 5 05:27:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O C C C C C H H H H H H H 0.113369 -0.435994 0.155234 -0.701178 -0.720771 0.482885 -0.614020 0.233076 0.246069 0.213069 0.225680 0.240539 0.221871 0.340171 0.00000 -9.89119 -0.93314 -0.80084 -0.73346 -0.67004 -0.63304 -0.55910 -0.48959 -0.44969 -0.41657 -0.39763 -0.35924 -0.34497 -0.34082 -0.32397 -0.32192 -0.31865 -0.29488 -0.24292 -0.23176 -0.22421 -0.06092 -0.01572 0.00333 0.03227 0.04578 0.04782 0.07050 0.10922 0.11179 0.12243 0.13176 0.15243 0.17159 0.17974 0.18832 0.19529 0.21203 0.21433 0.26391 0.28374 0.28738 0.31326 0.32163 0.33627 0.35054 0.37605 0.38918 0.40234 0.44102 0.44544 0.45880 0.49359 0.51399 0.58410 0.59091 0.67441 0.70194 0.79662 0.84569 0.85435 0.87686 0.93125 0.99977 1.02524 1.06498 1.08147 1.09112 1.13015 1.13701 1.23662 1.25836 1.65984 8.60489 22.33505 22.55815 22.61660 22.63617 22.79483 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0.00277 -0.00832 0.00319 0.00384 -0.02217 0.00065 0.00054 0.00076 -0.00003 -0.00020 0.00147 0.01283 -0.00812 -0.02909 0.00725 0.01662 0.02823 -0.11568 -0.03982 -0.03881 -0.01102 -0.05463 -0.04810 -0.05433 -0.00139 -0.02836 0.00970 0.10708 -0.00107 0.02704 -0.01789 -0.00662 0.23821 -0.08269 -0.63306 -0.18256 -0.07569 1.13264 0.26500 0.11878 0.78663 0.29450 -0.01116 -0.23527 0.32460 0.17071 -0.01675 0.23004 0.21457 -0.23849 0.13769 -0.18543 0.17455 0.05947 0.23771 -0.08952 0.05474 0.00215 0.09681 -0.30833 0.01873 0.54901 -0.26737 0.57584 -0.39731 0.17767 0.04411 0.42407 -0.08597 -0.82374 -1.41295 -0.10507 1.09773 0.45195 0.40458 0.23644 -0.05139 -0.01768 -0.08076 0.35207 -0.26056 0.46550 -0.21191 0.20959 -0.03318 -0.02036 -0.05249 0.01968 0.03377 -0.01950 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 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21424 0.81735 0.87839 1.38972 1.38583 0.13261 0.51509 0.51571 0.02015 0.01433 0.01440 1.13242 0.85938 0.94980 0.92825 1.25594 1.17687 0.98620 0.49101 0.39452 0.26702 1.17452 0.81398 0.74980 0.49215 0.83392 0.92451 0.74183 0.05663 0.07543 -0.00022 1.17424 0.81429 0.72895 0.69070 0.92207 0.87202 0.91843 0.20989 0.14939 0.19771 1.17427 0.81431 0.72880 0.68804 0.92247 0.87154 0.91345 0.21401 0.14975 0.21151 1.17454 0.81392 0.74997 0.31888 0.93712 0.79505 0.80469 -0.30239 0.11134 0.16049 1.17437 0.81415 0.69478 0.88510 0.86411 0.86002 0.83654 -0.15969 0.31124 0.28815 0.50830 0.26103 0.50839 0.24717 0.50878 0.28103 0.50819 0.26931 0.50801 0.25586 0.50989 0.27262 0.48825 0.17315 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O C C C C C H H H H H H H 0.102173 -0.441423 0.137458 -0.677683 -0.688132 0.436376 -0.568781 0.230672 0.244444 0.210188 0.222495 0.236131 0.217486 0.338597 0.00000 7.29984425e-02 5.08037542e-01 3.36293867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1855 1.2913 0.8548 1.5597 -48.5887 -50.1714 -50.9974 -1.5090 -3.0014 -2.9604 1.3304 -0.2522 -1.0782 -1.5090 -3.0014 -2.9604 -45.2106 -3.3488 -8.4864 -30.0657 0.5027 4.3397 -26.2160 4.8819 -4.1357 3.4158 -1425.0792 -228.4565 -175.7581 -5.9233 -3.4706 -5.2570 -2.0250 15.3341 -12.1910 -312.4824 -315.5520 -69.3590 -4.3843 6.8775 -9.0443 0 -282.8849284 4.191E-9 4.241E-5 0.9891335,-0.1875013,-0.8016322,-1.1219243,-2.2314823,-2.2010047 C01 [X(C5H7Br1O1)] 0.0729984 0.5080375 0.3362939 @ 0.000047680 -0.000029779 -0.000005980 0.000000682 0.000058761 0.000067722 -0.000114014 -0.000063616 -0.000066324 0.000070525 0.000086259 0.000007092 0.000100957 -0.000070633 -0.000055166 -0.000025440 0.000056194 0.000001929 0.000021000 0.000020302 0.000004866 -0.000038267 -0.000012598 -0.000005330 -0.000016443 -0.000023410 -0.000000552 -0.000010245 -0.000010742 0.000001558 -0.000017602 0.000010669 0.000029278 -0.000030508 -0.000005266 0.000003679 -0.000001275 0.000023735 0.000013733 0.000012951 -0.000039877 0.000003495 155.95689999999996 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)/CRV:3.2,4.2/rA:14BrOCCCC2C2HHHHHHH/rB:;s2;s3;s3;s3;s1s6;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000200427 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H7BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.95689999999996 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)/CRV:3.2,4.2/rA:14BrOCCCC2C2HHHHHHH/rB:;s2;s3;s3;s3;s1s6;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22491.inp" -scrdir="/scratch/" chk=000200427-Freq.chk nprocshared=4 mem=3GB #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 000200427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 16 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 (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| 0.000118 0.000044 0.006975 0.002305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.605659e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 258.3879612506 85 191 85 26 26 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.95689999999996 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)/CRV:3.2,4.2/rA:14BrOCCCC2C2HHHHHHH/rB:;s2;s3;s3;s3;s1s6;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.249634 0.000000 4.562633 1.490865 0.000000 5.327250 2.391052 1.542138 0.000000 5.298808 2.485418 1.549501 2.560758 0.000000 3.076507 2.436154 1.486243 2.496992 2.490407 0.000000 1.842736 3.513666 2.719954 3.585239 3.560661 1.233813 0.000000 6.383822 2.601677 2.168765 1.103356 2.782785 3.440242 4.601175 0.000000 5.235382 2.617782 2.180928 1.101857 3.513777 2.741740 3.639953 1.791281 0.000000 5.296691 3.376870 2.190304 1.103062 2.829757 2.781101 3.689699 1.799836 1.796340 0.000000 5.276312 3.450446 2.201125 2.833040 1.104204 2.783596 3.674196 3.162157 3.845679 2.655014 0.000000 6.360543 2.687283 2.174834 2.785562 1.103635 3.436067 4.582579 2.551559 3.782308 3.165586 1.797781 0.000000 5.185808 2.784190 2.202625 3.523602 1.105179 2.738265 3.601574 3.791337 4.359475 3.844726 1.787661 1.795791 0.000000 5.090339 0.992706 2.036736 3.268970 2.694896 2.592997 3.485939 3.535443 3.514290 4.159763 3.713320 3.013113 2.579105 0.000000 C5H7BrO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.95689999999996 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)/CRV:3.2,4.2/rA:14BrOCCCC2C2HHHHHHH/rB:;s2;s3;s3;s3;s1s6;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;;;; 4.6376833 0.5542431 0.5518652 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= 1540 NPrTT= 7534 LenC2= 1524 LenP2D= 5777. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T EigKep= 2.12D-03 NBF= 85 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 85 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= 85 85 85 85 85 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -282.683016202939 -282.665224351912 0.017791851027 -282.805470457829 -0.140246105917 -282.423802731629 0.381667726200 -282.847944473840 -0.424141742211 -282.884658978203 -0.036714504362 -282.884916114296 -0.000257136093 -282.884924754678 -0.000008640383 -282.884929339468 -0.000004584789 -282.884929421020 -0.000000081552 -282.884929426347 -0.000000005327 -282.884929426826 -0.000000000479 -282.884929426836 -0.000000000010 -282.884929426836 0.000000000000 -282.884929427 14 2.725997004231e+02 -1.171242132223e+03 3.573695411221e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7629819. IVT= 41413 IEndB= 41413 NGot= 402653184 MDV= 395930432 LenX= 395930432 LenY= 395922766 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= 3655 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652955 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7611730. 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= 3655 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.41D-15 2.22D-09 XBig12= 1.79D+02 7.31D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.41D-15 2.22D-09 XBig12= 1.02D+02 2.12D+00. 42 vectors produced by pass 2 Test12= 3.41D-15 2.22D-09 XBig12= 8.14D-01 5.15D-01. 42 vectors produced by pass 3 Test12= 3.41D-15 2.22D-09 XBig12= 1.37D-03 8.37D-03. 23 vectors produced by pass 4 Test12= 3.41D-15 2.22D-09 XBig12= 1.42D-07 5.69D-05. 4 vectors produced by pass 5 Test12= 3.41D-15 2.22D-09 XBig12= 1.61D-11 5.32D-07. 1 vectors produced by pass 6 Test12= 3.41D-15 2.22D-09 XBig12= 1.16D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 196 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.168 -0.509 50.339 0.111 -1.400 49.995 201.421 -2.917 69.901 -5.655 -1.767 76.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT213.600S Sun Nov 5 05:29:36 2017 -18.76505 -9.99237 -9.95293 -9.92314 -9.89814 -9.89119 -0.93314 -0.80084 -0.73346 -0.67004 -0.63304 -0.55910 -0.48959 -0.44969 -0.41657 -0.39763 -0.35924 -0.34497 -0.34082 -0.32397 -0.32192 -0.31865 -0.29488 -0.24292 -0.23176 -0.22421 -0.06092 -0.01572 0.00333 0.03227 0.04578 0.04782 0.07050 0.10922 0.11179 0.12243 0.13175 0.15243 0.17159 0.17974 0.18832 0.19529 0.21203 0.21433 0.26391 0.28374 0.28738 0.31326 0.32163 0.33627 0.35053 0.37605 0.38918 0.40234 0.44102 0.44544 0.45880 0.49359 0.51399 0.58410 0.59091 0.67441 0.70194 0.79662 0.84569 0.85435 0.87686 0.93125 0.99977 1.02524 1.06498 1.08147 1.09112 1.13015 1.13701 1.23662 1.25836 1.65984 8.60489 22.33505 22.55815 22.61660 22.63617 22.79483 41.50609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O C C C C C H H H H H H H 0.102172 -0.441423 0.137461 -0.677683 -0.688138 0.436372 -0.568781 0.230673 0.244445 0.210191 0.222498 0.236132 0.217484 0.338596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br O C C C C C 0.102172 -0.102827 0.137461 0.007627 -0.012024 0.436372 -0.568781 0.00000 7.22040264e-02 -4.99908182e-01 -3.48436901e-01 1.14167984e+02 -5.09443735e-01 5.03387707e+01 1.10827444e-01 -1.39962274e+00 4.99946161e+01 -11.5727 -4.3216 0.0003 0.0003 0.0006 4.1596 85.6664 86.8965 187.2447 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.6638 86.8936 187.2180 239.7952 251.8373 260.1095 269.8453 323.7514 347.9524 376.9077 494.8863 526.9066 538.8866 758.2468 868.5079 926.8853 955.4390 998.2793 1099.2951 1152.7000 1220.3562 1314.3891 1373.0601 1392.0251 1451.3636 1457.6634 1469.1459 1479.5654 2230.4130 2986.6107 3003.5772 3085.8546 3098.6502 3108.8154 3116.7970 3541.7497 4.2324 4.5196 1.0347 1.2946 5.8204 4.2906 2.9288 1.2555 2.4337 3.6202 3.5141 4.5640 5.8309 5.7638 3.2155 1.5027 2.1531 1.3016 1.6135 2.2425 2.8815 1.8318 1.2109 1.2095 1.0509 1.0485 1.0601 1.0510 11.9913 1.0349 1.0347 1.0999 1.1011 1.1005 1.1010 1.0660 0.0183 0.0201 0.0214 0.0439 0.2175 0.1710 0.1256 0.0775 0.1736 0.3030 0.5071 0.7466 0.9977 1.9524 1.4290 0.7606 1.1580 0.7642 1.1488 1.7555 2.5284 1.8645 1.3451 1.3809 1.3042 1.3126 1.3481 1.3556 35.1468 5.4387 5.4998 6.1708 6.2291 6.2665 6.3014 7.8788 1.2962 0.3601 2.7546 6.9621 7.0728 4.0599 6.6197 138.9632 25.5005 8.5172 2.8288 5.2385 15.1696 14.4201 32.3085 0.6291 18.7312 1.3093 61.2727 40.7678 74.1344 70.9394 22.8273 14.4544 5.3084 2.2612 5.4600 12.8935 37.7248 17.5888 14.5698 27.8081 10.5325 38.3357 21.1543 8.1351 35 8 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.06 0.03 0.12 0.02 0.01 0.00 -0.07 -0.03 0.18 0.03 0.01 -0.29 0.03 0.02 0.00 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