Gaussian 09 GINC-KIMIK2029 CBGUSER 000139124 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.86149999999992 0 1 AuxInfo=1/0/N:5,6,7,3,4,2,1/E:(1,2)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1409.inp" -scrdir="/scratch/" chk=000139124.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000139124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 4 7 4 5 6 8 7 9 10 11 12 13 14 15 16 17 1.9771 1.9554 1.5457 1.5333 1.533 1.0986 1.5231 1.0966 1.095 1.0956 1.0945 1.0947 1.0961 1.0931 1.0926 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 1 1 1 3 3 7 3 3 3 10 10 11 3 3 3 13 13 14 2 2 2 4 4 16 3 3 3 3 3 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 5 6 8 6 8 8 3 7 9 7 9 9 10 11 12 11 12 12 13 14 15 14 15 15 4 16 17 16 17 17 110.5765 113.9845 108.1906 109.3513 107.0979 107.3579 108.4984 109.1297 103.761 114.7775 109.4914 110.585 110.8892 110.4143 111.9857 107.583 108.3244 107.4748 111.7428 110.1296 112.4433 107.2158 108.2489 106.8027 111.0123 105.0807 105.3962 112.3434 113.1019 109.3823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 1 1 1 3 3 3 9 9 9 3 3 3 3 3 3 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 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 1 7 9 1 7 9 1 7 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 2 16 17 2 16 17 2 16 17 171.9077 -65.7463 59.2949 -64.4224 57.9236 -177.0351 54.9122 177.2582 -57.7005 -52.6382 -171.785 68.4924 -178.9394 61.9138 -57.8088 65.0297 -54.1171 -173.8397 -61.8674 179.0841 60.1036 62.4624 -56.5861 -175.5666 178.3275 59.279 -59.7015 -61.8911 -179.2273 56.3413 176.1047 58.7685 -65.6628 51.6384 -65.6978 169.8708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 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 17 17 17 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= 1830 NPrTT= 8403 LenC2= 1825 LenP2D= 6790. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 92 RedAO= T EigKep= 4.61D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00339 0.00434 0.00596 0.03350 0.04294 0.04598 0.05059 0.05292 0.05337 0.05396 0.05418 0.05603 0.05625 0.05777 0.09685 0.14187 0.15375 0.15724 0.15982 0.15998 0.16000 0.16002 0.16032 0.16238 0.16665 0.17227 0.17570 0.18564 0.22387 0.24067 0.29097 0.29240 0.29481 0.32187 0.33767 0.34068 0.34130 0.34151 0.34222 0.34261 0.34309 0.34509 0.34582 0.34863 RFO step: Lambda=-4.66720698D-08. 1 2 0.00077329 0.00000056 0.00000054 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.88127 3.82346 2.93879 2.93619 2.92038 2.09236 2.88425 2.08366 2.08956 2.08764 2.09013 2.09052 2.08755 2.08646 2.08352 2.07636 1.91680 1.98588 1.84618 1.94301 1.87676 1.88934 1.91231 1.90663 1.78556 1.98943 1.91990 1.93893 1.95131 1.91313 1.95403 1.88153 1.88772 1.87305 1.94902 1.91932 1.94125 1.87365 1.89337 1.88481 1.96766 1.81977 1.83978 1.92764 1.97174 1.92984 2.85186 -1.28895 0.90196 -1.24016 0.90221 3.09313 0.83148 2.97385 -1.11842 -0.93387 -3.01921 1.18750 3.13386 1.04851 -1.02796 1.06707 -1.01828 -3.09474 -1.17184 3.03323 0.94612 1.00535 -1.07277 3.12331 3.06456 0.98644 -1.10066 -1.26616 2.98909 0.81745 2.87155 0.84361 -1.32803 0.69073 -1.33720 2.77434 -0.00004 -0.00006 0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00005 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00000 0.00007 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00005 0.00006 -0.00001 -0.00002 -0.00007 -0.00003 0.00001 0.00006 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00005 -0.00002 0.00009 -0.00001 -0.00003 -0.00007 -0.00005 0.00000 -0.00011 -0.00003 0.00002 -0.00009 -0.00003 0.00002 -0.00008 -0.00029 -0.00027 -0.00029 -0.00033 -0.00031 -0.00033 -0.00031 -0.00029 -0.00032 0.00018 0.00017 0.00019 0.00022 0.00020 0.00022 0.00019 0.00017 0.00019 0.00025 0.00025 0.00038 0.00023 0.00024 0.00036 0.00032 0.00032 0.00045 -0.00016 -0.00031 0.00013 0.00002 -0.00005 0.00002 -0.00005 0.00003 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00005 0.00007 -0.00002 0.00009 0.00018 0.00006 0.00011 -0.00030 -0.00019 0.00001 -0.00020 0.00000 0.00020 0.00016 -0.00019 -0.00012 -0.00001 0.00011 0.00007 -0.00007 0.00001 0.00007 -0.00009 -0.00002 -0.00002 -0.00001 0.00007 0.00008 0.00007 0.00011 -0.00013 -0.00016 0.00005 -0.00036 -0.00048 -0.00045 0.00001 -0.00011 -0.00009 -0.00008 -0.00020 -0.00018 -0.00126 -0.00128 -0.00136 -0.00166 -0.00167 -0.00176 -0.00131 -0.00132 -0.00141 -0.00090 -0.00085 -0.00087 -0.00054 -0.00049 -0.00051 -0.00095 -0.00091 -0.00093 0.00015 0.00009 0.00024 0.00015 0.00009 0.00024 -0.00007 -0.00012 0.00002 -0.00015 -0.00032 0.00008 0.00004 -0.00002 0.00002 0.00002 0.00005 0.00004 0.00003 0.00001 -0.00001 0.00001 0.00005 0.00007 0.00001 0.00011 0.00021 0.00004 0.00011 -0.00032 -0.00019 -0.00001 -0.00015 0.00007 0.00019 0.00014 -0.00026 -0.00015 0.00000 0.00017 0.00007 -0.00009 0.00000 0.00009 -0.00009 0.00000 -0.00002 -0.00003 0.00005 0.00013 0.00005 0.00020 -0.00014 -0.00019 -0.00002 -0.00041 -0.00048 -0.00057 -0.00002 -0.00009 -0.00018 -0.00011 -0.00017 -0.00026 -0.00155 -0.00154 -0.00165 -0.00199 -0.00198 -0.00209 -0.00162 -0.00162 -0.00173 -0.00071 -0.00069 -0.00069 -0.00032 -0.00029 -0.00029 -0.00077 -0.00074 -0.00074 0.00039 0.00034 0.00062 0.00038 0.00032 0.00060 0.00025 0.00020 0.00047 3.88112 3.82314 2.93887 2.93623 2.92036 2.09238 2.88427 2.08371 2.08961 2.08766 2.09013 2.09051 2.08755 2.08651 2.08358 2.07637 1.91690 1.98609 1.84622 1.94312 1.87644 1.88915 1.91231 1.90648 1.78563 1.98962 1.92004 1.93867 1.95117 1.91313 1.95420 1.88159 1.88763 1.87305 1.94912 1.91922 1.94124 1.87363 1.89334 1.88486 1.96779 1.81982 1.83998 1.92750 1.97155 1.92982 2.85145 -1.28943 0.90140 -1.24018 0.90212 3.09295 0.83137 2.97368 -1.11868 -0.93542 -3.02076 1.18585 3.13187 1.04653 -1.03005 1.06545 -1.01989 -3.09647 -1.17255 3.03254 0.94544 1.00503 -1.07307 3.12302 3.06380 0.98571 -1.10140 -1.26577 2.98943 0.81806 2.87193 0.84394 -1.32743 0.69098 -1.33701 2.77481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000015 0.002931 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.000762e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 4 7 4 5 6 8 7 9 10 11 12 13 14 15 16 17 2.0539 2.0233 1.5551 1.5538 1.5454 1.1072 1.5263 1.1026 1.1057 1.1047 1.106 1.1063 1.1047 1.1041 1.1025 1.0988 -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 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 4 4 4 5 5 6 1 1 1 3 3 7 3 3 3 10 10 11 3 3 3 13 13 14 2 2 2 4 4 16 3 3 3 3 3 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 5 6 8 6 8 8 3 7 9 7 9 9 10 11 12 11 12 12 13 14 15 14 15 15 4 16 17 16 17 17 109.8244 113.7827 105.7781 111.3262 107.5306 108.2511 109.5674 109.2416 102.3053 113.986 110.002 111.0923 111.8019 109.6142 111.9577 107.8035 108.1584 107.3177 111.6709 109.9687 111.2253 107.3524 108.482 107.9917 112.7386 104.2652 105.4118 110.4458 112.9723 110.5717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 1 1 1 3 3 3 9 9 3 3 3 3 3 3 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 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 1 7 9 1 7 9 1 7 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 2 16 17 2 16 17 2 16 163.3997 -73.8514 51.6787 -71.0559 51.6929 177.2231 47.6404 170.3892 -64.0806 -53.5067 -172.9883 68.0389 179.5568 60.0753 -58.8975 61.1386 -58.343 -177.3158 -67.1414 173.791 54.2088 57.6021 -61.4655 178.9523 175.5866 56.519 -63.0632 -72.5457 171.2622 46.8363 164.5277 48.3356 -76.0903 39.576 -76.6161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.86149999999992 AuxInfo=1/0/N:5,6,7,3,4,2,1/E:(1,2)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.443492 0.000000 2.870066 4.320000 0.000000 1.977068 2.877415 1.545725 0.000000 4.273123 4.864163 1.533306 2.531058 0.000000 3.320831 4.958506 1.532960 2.581785 2.501741 0.000000 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21268 0.76903 1.32576 0.97754 1.35829 0.50118 0.20429 0.53862 0.03336 0.02138 0.03254 1.21291 0.76855 0.94283 1.37236 1.34579 0.16859 0.54258 0.52997 0.02078 0.02203 0.02428 1.17433 0.81415 0.72750 0.53325 0.83025 0.88793 0.90066 0.02024 0.08397 0.05410 1.17451 0.81398 0.72654 0.74233 0.88355 0.73172 0.93615 0.11347 0.07932 0.25270 1.17422 0.81431 0.72607 0.68845 0.92055 0.87651 0.92634 0.22901 0.13551 0.21973 1.17421 0.81431 0.72432 0.69113 0.92093 0.93316 0.87279 0.21314 0.22169 0.12924 1.17437 0.81415 0.72491 0.80576 0.73814 0.95305 0.93746 0.11259 0.26060 0.20789 0.51785 0.22945 0.51370 0.16362 0.51507 0.26193 0.51321 0.25611 0.51553 0.27270 0.51603 0.27400 0.51406 0.26536 0.51281 0.23732 0.51278 0.18206 0.51120 0.17465 -3.1065 1.7214 -0.3221 3.5661 -67.2007 -65.4715 -62.1676 -0.3715 -0.4029 0.7301 -2.2541 -0.5249 2.7790 -0.3715 -0.4029 0.7301 -105.4770 26.4620 -3.6718 -32.5624 4.4269 2.2823 -31.1770 11.4876 -4.0748 0.9840 -1295.8463 -617.8870 -222.4746 -16.9201 10.1149 -22.4717 20.3021 -4.7495 22.1697 -339.4461 -268.5262 -147.0992 9.7478 -0.0940 -3.0098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.86149999999992 AuxInfo=1/0/N:5,6,7,3,4,2,1/E:(1,2)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.739395 0.000000 2.962497 4.388404 0.000000 2.053882 2.968249 1.555142 0.000000 4.356164 4.849082 1.553766 2.543934 0.000000 3.490477 5.048896 1.545400 2.597132 2.559094 0.000000 2.934984 2.023288 2.584141 1.526281 3.201716 3.054985 0.000000 2.928177 5.103642 1.107229 2.140289 2.162534 2.164717 3.484783 0.000000 2.529725 2.983101 2.192560 1.102626 2.716573 3.539927 2.180960 2.496331 0.000000 4.561958 4.831825 2.216540 2.759911 1.105749 3.530619 3.550678 2.530398 2.468347 0.000000 5.111385 5.938772 2.187925 3.501093 1.104730 2.800711 4.211914 2.478603 3.713341 1.786085 0.000000 4.844858 4.587740 2.218722 2.879912 1.106048 2.827844 2.974578 3.102371 3.148850 1.791177 1.780787 0.000000 4.070068 4.815411 2.207871 2.933815 2.811147 1.106256 2.819244 3.100228 3.905616 3.837432 3.144816 2.628355 0.000000 4.378080 6.109715 2.185087 3.541520 2.815308 1.104681 4.106044 2.475765 4.361176 3.827912 2.604345 3.184933 1.781313 0.000000 3.011522 5.145782 2.200632 2.826276 3.526191 1.104105 3.296553 2.537167 3.850099 4.387879 3.818863 3.842372 1.793669 1.786852 0.000000 3.935345 2.531538 2.757620 2.172746 2.828629 3.206113 1.102550 3.793069 2.638468 3.213319 3.815615 2.260336 2.732788 4.118398 3.750598 0.000000 3.004503 2.546092 3.007530 2.201328 3.863473 2.932771 1.098763 3.894086 3.091254 4.417089 4.743148 3.600821 2.551412 4.015627 2.913996 1.809488 0.000000 1.1993019 0.6708404 0.4713955 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= 92 92 92 92 92 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1830 NPrTT= 8403 LenC2= 1825 LenP2D= 6770. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 92 RedAO= T EigKep= 4.83D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -222.831238494718 -222.865729381728 -0.034490887011 -222.994733320640 -0.129003938912 -222.998600008815 -0.003866688175 -223.001150687262 -0.002550678448 -223.001185104277 -0.000034417015 -223.001189854975 -0.000004750698 -223.001189952843 -0.000000097868 -223.001189958056 -0.000000005213 -223.001189959624 -0.000000001568 -223.001189959643 -0.000000000019 -223.001189959643 0.000000000000 -223.001189960 12 2.043723803570e+02 -1.055912515633e+03 3.536931499949e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113413. IVT= 45080 IEndB= 45080 NGot= 939524096 MDV= 930326236 LenX= 930326236 LenY= 930317331 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.22219140e+00 6.77255869e-01 -1.26704801e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006597898 -0.021999530 0.001376177 0.023358728 0.005112077 0.003500693 -0.004097476 0.001772083 -0.006595950 -0.009325960 0.008167781 -0.000237853 0.000465298 0.003359301 0.004467674 -0.001652385 -0.002938205 -0.002200120 -0.009469884 -0.001981897 -0.003938811 0.002141615 -0.004452008 0.005319006 0.001668167 0.002570085 0.003628585 0.001623053 0.004503332 0.006443631 -0.005528714 -0.000602448 -0.000133759 0.001509413 0.004939927 -0.004945878 0.002126044 0.004312739 -0.005598166 -0.006043704 0.001195577 0.000432299 0.003643971 -0.005962070 -0.000787617 -0.004529006 0.005016052 0.002151132 -0.002487058 -0.003012796 -0.002881042 0.023358728 0.006143828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -223.007185727664 -223.007194890152 -0.000009162488 -223.007194791512 0.000000098640 -223.007194931656 -0.000000140144 -223.007194935665 -0.000000004009 -223.007194935865 -0.000000000200 -223.007194935867 -0.000000000002 -223.007194935872 -0.000000000005 -223.007194936 8 2.040504355286e+02 -1.047282701699e+03 3.495599809051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113413. IVT= 45080 IEndB= 45080 NGot= 939524096 MDV= 930326236 LenX= 930326236 LenY= 930317331 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= 4278 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 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 -9.975761 -9.967413 -9.933509 -9.906021 -9.897745 -0.791033 -0.743038 -0.718647 -0.660175 -0.633605 -0.585908 -0.513147 -0.440750 -0.438680 -0.414859 -0.388349 -0.375181 -0.358477 -0.349819 -0.330863 -0.315006 -0.308360 -0.303167 -0.249972 -0.247366 -0.243354 -0.236626 -0.068225 -0.055483 0.022050 0.026838 0.041508 0.058307 0.061389 0.068341 0.091917 0.100865 0.110216 0.123555 0.131261 0.138694 0.150968 0.159874 0.163381 0.166004 0.184644 0.194211 0.201101 0.221210 0.251986 0.266651 0.276120 0.306002 0.313524 0.337946 0.340446 0.355576 0.385979 0.395491 0.407717 0.415837 0.431864 0.444382 0.460856 0.463675 0.475131 0.481720 0.513834 0.561414 0.579338 0.724797 0.872724 0.925021 0.945735 0.985494 1.021393 1.037606 1.064111 1.075094 1.114840 1.148211 1.180051 1.206551 1.248845 1.304184 6.560387 6.723015 22.426877 22.543488 22.598737 22.623704 22.640768 15.959760 15.958101 15.959676 15.957087 15.956932 1.066615 0.821667 0.858755 1.159494 1.340441 1.282239 1.284886 0.908203 0.932949 1.027339 1.039149 1.041787 0.994264 1.010129 1.031574 1.180832 1.153989 1.121823 0.743386 0.736250 0.743138 0.754752 1.287779 1.368405 0.356864 0.323353 0.475935 0.297943 0.323280 0.448940 0.940987 0.855049 1.056147 0.962330 1.252801 1.005089 1.025798 0.880494 0.980299 1.152500 1.164531 1.262308 1.235676 1.271535 1.126484 1.298725 1.160473 1.350885 1.346126 1.662602 1.904423 1.380415 1.431892 1.938444 1.393988 2.489991 1.573324 1.465843 1.725798 1.465231 1.733036 1.126595 1.283390 1.429257 1.458077 2.272859 3.046056 3.022916 3.181111 2.899713 2.697532 2.909407 2.681752 2.574465 2.579844 2.594351 2.639962 2.663973 2.612477 2.749667 3.098040 3.183159 57.407839 57.401884 57.387410 57.391781 57.371419 2.040504355286D+02 PT417.400S 2017-07-12T07:55:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br C C C C C H H H H H H H H H H 0.025329 0.049330 -0.026391 -0.454271 -0.710688 -0.694931 -0.728919 0.252693 0.322682 0.223005 0.230680 0.211772 0.209961 0.220580 0.249871 0.305156 0.314142 0.00000 -0.79103 -0.74304 -0.71865 -0.66018 -0.63360 -0.58591 -0.51315 -0.44075 -0.43868 -0.41486 -0.38835 -0.37518 -0.35848 -0.34982 -0.33086 -0.31501 -0.30836 -0.30317 -0.24997 -0.24737 -0.24335 -0.23663 -0.06822 -0.05548 0.02205 0.02684 0.04151 0.05831 0.06139 0.06834 0.09192 0.10086 0.11022 0.12356 0.13126 0.13869 0.15097 0.15987 0.16338 0.16600 0.18464 0.19421 0.20110 0.22121 0.25199 0.26665 0.27612 0.30600 0.31352 0.33795 0.34045 0.35558 0.38598 0.39549 0.40772 0.41584 0.43186 0.44438 0.46086 0.46368 0.47513 0.48172 0.51383 0.56141 0.57934 0.72480 0.87272 0.92502 0.94574 0.98549 1.02139 1.03761 1.06411 1.07509 1.11484 1.14821 1.18005 1.20655 1.24884 1.30418 6.56039 6.72302 22.42688 22.54349 22.59874 22.62370 22.64077 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 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 -9.97576 -9.96741 -9.93351 -9.90602 -9.89774 -0.79103 -0.74304 -0.71865 -0.66018 -0.63360 -0.58591 -0.51315 -0.44075 -0.43868 -0.41486 -0.38835 -0.37518 -0.35848 -0.34982 -0.33086 -0.31501 -0.30836 -0.30317 -0.24997 -0.24737 -0.24335 -0.23663 -0.06822 -0.05548 0.02205 0.02684 0.04151 0.05831 0.06139 0.06834 0.09192 0.10086 0.11022 0.12356 0.13126 0.13869 0.15097 0.15987 0.16338 0.16600 0.18464 0.19421 0.20110 0.22121 0.25199 0.26665 0.27612 0.30600 0.31352 0.33795 0.34045 0.35558 0.38598 0.39549 0.40772 0.41584 0.43186 0.44438 0.46086 0.46368 0.47513 0.48172 0.51383 0.56141 0.57934 0.72480 0.87272 0.92502 0.94574 0.98549 1.02139 1.03761 1.06411 1.07509 1.11484 1.14821 1.18005 1.20655 1.24884 1.30418 6.56039 6.72302 22.42688 22.54349 22.59874 22.62370 22.64077 0.00007 -0.00026 -0.00019 -0.00028 0.00006 0.22038 -0.13909 0.46536 0.24313 -0.02984 0.13891 0.07469 0.06030 0.08866 0.02061 -0.00834 0.06292 0.00622 -0.00090 -0.04130 -0.01035 -0.02196 -0.03221 0.00312 -0.00360 0.00080 0.00683 -0.10951 -0.13273 -0.03777 0.02918 0.01691 0.02997 -0.02197 -0.04318 0.00157 0.03112 0.02465 -0.01248 0.04050 -0.00585 -0.01597 0.01301 -0.01433 -0.02235 -0.04804 0.03097 -0.02480 -0.02259 0.01202 0.00885 -0.01291 0.02515 0.01931 0.04307 -0.02865 -0.04127 -0.11893 0.10872 0.05914 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0.02192 -0.01921 -0.05128 -0.05241 -0.06015 -0.03031 -0.03080 -0.04629 -0.07782 0.05287 -0.00484 -0.01879 0.09489 0.10182 -0.05462 0.02550 -0.08892 -0.07304 -0.27169 -0.13776 -0.01605 -0.28895 0.16089 0.23881 -0.00178 -0.37680 0.00595 0.48387 -0.20722 -1.21936 -0.74658 -0.82339 0.75286 -0.09878 0.60663 -0.93054 -0.37720 0.86274 1.03699 -0.05557 -0.12189 -0.31508 0.70364 0.82365 0.10234 -0.62027 -0.12621 -0.69634 -0.25931 -0.11851 -0.13537 0.58351 -0.11623 -0.20092 -0.34571 0.12643 0.00841 -0.48735 -0.77580 -0.17745 0.38598 -1.50298 0.25536 0.42474 -1.11701 0.23411 -0.13403 1.85950 -0.83681 1.34757 0.06254 -0.08393 -0.69119 0.84253 -0.06393 -0.06108 -0.10938 -0.11937 0.05445 -0.05765 0.03733 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 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 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21402 0.76794 1.32055 0.97479 1.35502 0.51572 0.22562 0.55245 0.03386 0.02073 0.03447 1.21426 0.76908 0.96719 1.35119 1.33141 0.21359 0.53946 0.53085 0.02053 0.02406 0.02497 1.17437 0.81416 0.72715 0.54797 0.82189 0.88324 0.89459 0.02359 0.08931 0.05805 1.17460 0.81397 0.73069 0.74198 0.87699 0.70294 0.93239 0.08907 0.11933 0.22721 1.17426 0.81434 0.72487 0.69869 0.91537 0.86697 0.91956 0.22478 0.13678 0.21506 1.17424 0.81435 0.72319 0.70133 0.91889 0.92524 0.86540 0.21590 0.21689 0.13092 1.17445 0.81415 0.72772 0.80794 0.72897 0.94502 0.91695 0.13409 0.24407 0.18084 0.51357 0.23778 0.51002 0.17824 0.51020 0.26609 0.50920 0.26097 0.51089 0.28298 0.51154 0.27789 0.51028 0.26930 0.50844 0.24633 0.50844 0.20382 0.50784 0.17971 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br C C C C C H H H H H H H H H H -0.015185 0.013423 -0.034314 -0.409168 -0.690671 -0.686354 -0.674190 0.248643 0.311736 0.223716 0.229832 0.206129 0.210562 0.220417 0.245229 0.287744 0.312452 0.00000 -1.32597594e+00 6.49000798e-01 -2.33202756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3703 1.6496 -0.5927 3.7989 -67.4893 -66.3973 -62.1989 -0.6522 -0.6586 1.2032 -2.1275 -1.0355 3.1629 -0.6522 -0.6586 1.2032 -107.5237 19.5744 -12.9526 -33.5787 3.9157 -0.6894 -31.0773 9.4675 -6.8560 1.6236 -1308.7390 -691.1751 -250.1220 -29.7258 1.2344 -48.2596 31.4129 -17.3721 38.3361 -349.4406 -273.0228 -162.4900 17.1722 -2.2719 -11.5999 0 -223.0071949 4.694E-9 2.452E-5 -1.5817209,-0.7698529,2.3515739,-0.4849183,-0.4896589,0.8945437 C01 [X(C5H10Br2)] -1.3259759 0.6490008 -0.2332028 @ 0.000010409 0.000044984 -0.000023806 -0.000059044 0.000005029 -0.000029133 0.000012294 -0.000016441 -0.000052915 -0.000002037 -0.000012678 -0.000020433 -0.000022345 -0.000013681 0.000009169 -0.000020226 0.000001599 0.000017586 0.000110039 -0.000014510 0.000022404 -0.000011207 -0.000003359 0.000007711 0.000028346 0.000010883 -0.000000436 0.000009685 -0.000012661 0.000019832 -0.000010760 -0.000016753 0.000004733 -0.000005875 0.000004693 0.000021404 -0.000014859 -0.000002030 0.000002364 -0.000000185 0.000000604 0.000014098 0.000018629 -0.000007346 -0.000007812 -0.000025914 0.000027504 0.000012958 -0.000016949 0.000004163 0.000002276 219.86149999999992 AuxInfo=1/0/N:5,6,7,3,4,2,1/E:(1,2)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000139124 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 219.86149999999992 0 1 AuxInfo=1/0/N:5,6,7,3,4,2,1/E:(1,2)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15094.inp" -scrdir="/scratch/" chk=000139124-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 000139124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 0 0 0 0 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 (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| 0.000222 0.000080 0.021395 0.006697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.785589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 270.6650853917 92 198 92 27 27 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.86149999999992 AuxInfo=1/0/N:5,6,7,3,4,2,1/E:(1,2)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.739395 0.000000 2.962498 4.388404 0.000000 2.053882 2.968249 1.555143 0.000000 4.356164 4.849082 1.553765 2.543934 0.000000 3.490477 5.048897 1.545401 2.597133 2.559095 0.000000 2.934983 2.023288 2.584141 1.526281 3.201716 3.054985 0.000000 2.928177 5.103642 1.107229 2.140290 2.162534 2.164717 3.484783 0.000000 2.529725 2.983101 2.192560 1.102626 2.716573 3.539928 2.180960 2.496331 0.000000 4.561958 4.831825 2.216540 2.759911 1.105749 3.530619 3.550678 2.530398 2.468347 0.000000 5.111385 5.938772 2.187925 3.501094 1.104730 2.800712 4.211914 2.478603 3.713342 1.786084 0.000000 4.844859 4.587740 2.218722 2.879913 1.106048 2.827844 2.974578 3.102371 3.148851 1.791177 1.780787 0.000000 4.070068 4.815411 2.207871 2.933815 2.811147 1.106255 2.819244 3.100228 3.905616 3.837432 3.144817 2.628355 0.000000 4.378080 6.109715 2.185088 3.541521 2.815308 1.104681 4.106045 2.475765 4.361176 3.827912 2.604346 3.184934 1.781313 0.000000 3.011523 5.145782 2.200633 2.826276 3.526191 1.104105 3.296552 2.537167 3.850099 4.387879 3.818863 3.842372 1.793668 1.786852 0.000000 3.935345 2.531538 2.757619 2.172747 2.828628 3.206113 1.102550 3.793068 2.638468 3.213319 3.815615 2.260335 2.732788 4.118399 3.750598 0.000000 3.004503 2.546091 3.007530 2.201328 3.863472 2.932771 1.098762 3.894086 3.091253 4.417088 4.743148 3.600821 2.551412 4.015627 2.913996 1.809488 0.000000 C5H10Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.86149999999992 AuxInfo=1/0/N:5,6,7,3,4,2,1/E:(1,2)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 1.1993017 0.6708404 0.4713955 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= 1830 NPrTT= 8403 LenC2= 1825 LenP2D= 6770. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 92 RedAO= T EigKep= 4.83D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -222.851222582688 -222.879282093777 -0.028059511089 -222.999300965984 -0.120018872206 -223.004062218917 -0.004761252933 -223.007101405457 -0.003039186541 -223.007146000453 -0.000044594996 -223.007151790343 -0.000005789891 -223.007151917564 -0.000000127221 -223.007151936359 -0.000000018795 -223.007151939227 -0.000000002868 -223.007151939274 -0.000000000047 -223.007151939276 -0.000000000002 -223.007151939 12 2.040505325365e+02 -1.047282803150e+03 3.495600332823e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113565. IVT= 45232 IEndB= 45232 NGot= 939524096 MDV= 930326084 LenX= 930326084 LenY= 930317179 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523830 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10105924. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.25D-15 1.85D-09 XBig12= 1.15D+02 4.05D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.25D-15 1.85D-09 XBig12= 2.08D+01 8.97D-01. 51 vectors produced by pass 2 Test12= 3.25D-15 1.85D-09 XBig12= 6.06D-02 3.52D-02. 51 vectors produced by pass 3 Test12= 3.25D-15 1.85D-09 XBig12= 8.93D-06 3.80D-04. 24 vectors produced by pass 4 Test12= 3.25D-15 1.85D-09 XBig12= 8.70D-10 4.00D-06. 3 vectors produced by pass 5 Test12= 3.25D-15 1.85D-09 XBig12= 2.57D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 231 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.332 5.938 93.644 -4.073 1.679 61.038 146.592 9.651 156.608 -9.218 2.674 93.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT348.300S 2017-07-12T07:57:18.000+02:00 -9.97576 -9.96741 -9.93351 -9.90602 -9.89776 -0.79103 -0.74303 -0.71864 -0.66017 -0.63361 -0.58590 -0.51315 -0.44075 -0.43868 -0.41486 -0.38835 -0.37518 -0.35848 -0.34982 -0.33086 -0.31501 -0.30836 -0.30317 -0.24996 -0.24736 -0.24334 -0.23662 -0.06822 -0.05548 0.02205 0.02684 0.04150 0.05829 0.06138 0.06834 0.09191 0.10086 0.11021 0.12356 0.13127 0.13869 0.15097 0.15987 0.16337 0.16600 0.18465 0.19421 0.20110 0.22121 0.25199 0.26665 0.27611 0.30601 0.31353 0.33796 0.34043 0.35558 0.38598 0.39550 0.40772 0.41584 0.43186 0.44439 0.46087 0.46368 0.47512 0.48173 0.51386 0.56144 0.57936 0.72480 0.87273 0.92502 0.94573 0.98550 1.02140 1.03762 1.06411 1.07509 1.11483 1.14821 1.18006 1.20656 1.24884 1.30419 6.56041 6.72300 22.42688 22.54349 22.59873 22.62370 22.64077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br C C C C C H H H H H H H H H H -0.015294 0.013429 -0.034315 -0.408908 -0.690603 -0.686518 -0.674230 0.248633 0.311699 0.223694 0.229807 0.206114 0.210600 0.220441 0.245264 0.287744 0.312443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br Br C C C C C -0.015294 0.013429 0.214318 -0.097209 -0.030988 -0.010213 -0.074042 0.00000 -9.67143863e-01 -1.13736112e+00 7.36554786e-02 9.83316469e+01 5.93826440e+00 9.36438075e+01 -4.07297082e+00 1.67891309e+00 6.10375250e+01 -11.7397 -7.4414 0.0004 0.0004 0.0006 0.5588 58.8775 73.2476 126.1009 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.8726 73.2379 126.0999 175.5557 195.1523 224.5678 231.9766 281.5513 320.5647 387.6452 485.0659 584.8608 659.0971 800.5772 871.5151 917.7849 942.8286 955.3978 1008.2224 1094.8400 1102.3680 1147.6083 1191.5030 1215.7826 1227.4017 1292.7894 1308.2076 1354.4546 1381.7384 1400.2616 1424.3094 1466.1821 1474.5967 1484.9657 1486.8037 2976.9344 2981.7763 3005.8575 3046.7522 3069.5196 3071.5207 3077.7094 3080.7546 3088.1737 3140.8849 6.5255 2.6134 5.8746 3.0803 1.2929 2.7680 1.0813 2.6544 3.7170 2.4142 3.0529 3.0426 3.8114 3.1610 1.5439 1.3124 1.9661 1.3918 1.9671 1.8750 1.1352 1.9150 2.1151 1.2160 1.1930 1.3309 1.3466 1.3814 1.2000 1.2082 1.0964 1.0458 1.0510 1.0428 1.0546 1.0356 1.0368 1.0843 1.0587 1.0982 1.0914 1.0961 1.0987 1.0998 1.1065 0.0133 0.0083 0.0550 0.0559 0.0290 0.0822 0.0343 0.1240 0.2250 0.2137 0.4232 0.6132 0.9755 1.1937 0.6909 0.6513 1.0297 0.7485 1.1781 1.3242 0.8127 1.4860 1.7692 1.0590 1.0589 1.3105 1.3578 1.4931 1.3498 1.3958 1.3104 1.3245 1.3465 1.3548 1.3735 5.4074 5.4310 5.7724 5.7902 6.0965 6.0666 6.1173 6.1437 6.1796 6.4314 0.3663 0.1454 0.5904 1.3658 0.3994 2.6214 0.4113 0.3099 7.8437 1.8832 1.8281 21.8160 40.6524 1.2818 23.3896 12.3689 13.4230 0.5833 2.6290 4.5069 6.5934 3.5237 9.0132 29.4891 9.7051 24.3610 4.6638 0.3544 23.4445 15.6690 8.2201 1.4055 8.3084 17.1058 15.9992 27.7782 21.0129 5.9120 12.8011 10.0364 5.7583 45.9945 51.8056 25.5944 2.0632 35 35 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.12 -0.10 -0.01 -0.05 0.14 0.04 -0.08 0.01 0.02 -0.04 -0.10 -0.06 -0.26 0.03 -0.02 0.03 0.01 0.07 -0.02 -0.18 -0.14 -0.08 0.08 0.10 -0.11 -0.10 -0.09 -0.36 0.03 -0.05 -0.29 0.11 0.07 -0.26 -0.04 -0.10 -0.02 -0.11 -0.01 -0.02 0.15 0.13 0.20 -0.02 0.12 0.09 -0.17 -0.36 -0.10 -0.38 -0.08 0.02 -0.03 0.05 -0.01 0.02 -0.03 0.00 -0.01 -0.07 0.01 -0.02 -0.01 0.07 -0.10 0.13 -0.16 0.17 -0.13 0.01 -0.04 -0.03 0.06 -0.09 -0.22 0.02 0.01 -0.01 0.33 -0.27 0.22 0.05 -0.04 -0.07 -0.11 -0.05 0.38 -0.19 0.31 0.04 -0.14 0.11 -0.19 -0.27 0.24 -0.28 0.03 -0.04 -0.07 0.01 -0.07 -0.01 0.13 0.01 -0.01 -0.14 0.03 -0.05 0.01 -0.07 0.03 -0.01 -0.02 0.13 0.19 -0.04 -0.05 -0.08 -0.19 -0.01 -0.05 0.09 0.23 0.01 -0.09 0.01 0.07 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