Gaussian 09 GINC-KIMIK2107 CBGUSER 000011454 EM64L-G09RevD.01 17-Apr-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 175.98959999999994 0 1 AuxInfo=1/0/N:6,9,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:18BrCC3C3C3CC3C3C3HHHHHHHHH/rB:s1;s2;s3;s3;s2;s4;s5;s7s8;s2;s4;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9881.inp" -scrdir="/scratch/" chk=000011454.chk nprocshared=8 mem=21GB #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 000011454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 2 3 6 10 4 5 7 11 8 12 13 14 15 9 16 9 17 18 1.9645 1.4915 1.5297 1.0963 1.395 1.395 1.3948 1.0868 1.3949 1.085 1.0955 1.0955 1.0965 1.3948 1.086 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 6 2 2 4 3 3 7 3 3 8 2 2 2 13 13 14 4 4 9 5 5 9 7 7 8 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 3 6 10 6 10 10 4 5 5 7 11 11 8 12 12 13 14 15 14 15 15 9 16 16 9 17 17 8 18 18 108.9663 107.9344 105.0234 115.944 110.1373 108.2608 119.9938 120.0045 120.0017 120.005 120.7894 119.2055 119.9914 122.1627 117.8407 110.9887 112.9829 110.2972 108.2887 107.4542 106.5825 119.9951 120.0126 119.9924 120.0014 120.0308 119.9674 120.0054 119.994 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 6 10 10 1 1 1 3 3 3 10 10 10 2 2 5 5 2 2 4 4 3 3 11 11 3 3 12 12 4 4 16 16 5 5 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 5 4 5 4 5 13 14 15 13 14 15 13 14 15 7 11 7 11 8 12 8 12 9 16 9 16 9 17 9 17 8 18 8 18 7 18 7 18 88.061 -91.959 -149.9808 29.9992 -26.6448 153.3352 176.5666 54.71 -64.4592 54.0624 -67.7942 173.0366 -70.249 167.8945 48.7253 179.9882 -0.0676 0.0082 179.9524 -179.9833 0.8709 -0.0033 -179.1491 -0.011 179.9726 -179.956 0.0276 0.0012 -179.8022 179.1833 -0.62 0.0088 179.9486 -179.9748 -0.035 -0.0039 -179.9437 179.7995 -0.1402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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 18 18 18 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= 2556 NPrTT= 12604 LenC2= 2512 LenP2D= 9266. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 9.86D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00410 0.01637 0.02146 0.02156 0.02156 0.02157 0.02157 0.02161 0.02167 0.02191 0.02986 0.05437 0.05710 0.05863 0.10928 0.12628 0.15966 0.15999 0.16000 0.16000 0.16003 0.16018 0.16167 0.17060 0.18841 0.22003 0.22008 0.22742 0.23771 0.25495 0.29488 0.33348 0.34107 0.34136 0.34346 0.34581 0.35213 0.35269 0.35275 0.35389 0.35895 0.42199 0.42566 0.46320 0.46534 0.46791 0.49502 RFO step: Lambda=-7.69337882D-08. 1 2 0.00098734 0.00000062 0.00000081 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D37 D38 D39 3.96694 2.84798 2.89235 2.08161 2.68288 2.68386 2.66830 2.07319 2.66541 2.07024 2.09309 2.08361 2.08300 2.67161 2.07022 2.67488 2.07043 2.07047 1.90326 1.87139 1.75095 2.04027 1.93389 1.94000 2.08122 2.12890 2.07300 2.10795 2.08401 2.09122 2.10359 2.09235 2.08712 1.90530 1.95463 1.93422 1.88699 1.89611 1.88513 2.09422 2.09253 2.09643 2.09891 2.09114 2.09313 2.08866 2.09754 2.09698 1.72546 -1.42838 -2.43256 0.69678 -0.18585 2.94350 -3.10177 1.09231 -1.01407 1.03970 -1.04940 3.12740 -1.20409 2.98999 0.88361 3.12017 -0.02513 -0.00957 3.12831 -3.12283 0.03561 0.00657 -3.11818 0.00598 -3.13816 -3.13188 0.00715 -0.00001 -3.13773 3.12479 -0.01293 0.00073 3.13810 -3.13830 -0.00093 -0.00370 -3.14107 3.13402 -0.00335 -0.00004 0.00002 -0.00001 0.00000 0.00007 -0.00003 -0.00005 0.00002 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00007 0.00000 0.00005 -0.00005 0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00003 -0.00004 0.00000 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00073 0.00012 0.00004 0.00000 0.00006 0.00001 -0.00002 0.00002 -0.00007 0.00004 -0.00004 0.00001 -0.00010 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00021 0.00014 -0.00047 -0.00021 0.00038 -0.00016 0.00017 -0.00001 0.00000 -0.00009 0.00009 -0.00003 -0.00025 0.00028 -0.00032 -0.00023 0.00007 0.00010 0.00020 0.00020 -0.00002 -0.00004 0.00005 0.00005 -0.00005 0.00001 0.00000 0.00003 -0.00003 0.00123 0.00113 0.00122 0.00111 0.00114 0.00103 0.00082 0.00105 0.00091 0.00091 0.00114 0.00099 0.00126 0.00150 0.00135 -0.00024 -0.00031 -0.00014 -0.00021 0.00029 0.00018 0.00018 0.00007 0.00007 0.00009 0.00015 0.00017 -0.00016 -0.00004 -0.00006 0.00006 -0.00005 0.00002 -0.00007 -0.00001 0.00009 0.00003 -0.00003 -0.00010 0.00011 0.00008 -0.00001 -0.00002 0.00011 -0.00008 -0.00008 0.00004 0.00003 0.00005 0.00007 -0.00002 0.00009 0.00008 0.00002 -0.00001 0.00002 0.00002 -0.00006 0.00011 0.00001 -0.00008 0.00002 0.00001 -0.00010 0.00007 0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00008 -0.00006 0.00004 -0.00017 0.00003 0.00004 0.00002 0.00006 -0.00003 0.00002 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00025 0.00011 0.00029 0.00015 0.00026 0.00012 -0.00019 -0.00015 -0.00012 -0.00015 -0.00011 -0.00008 -0.00012 -0.00008 -0.00005 0.00013 -0.00011 0.00027 0.00003 0.00000 0.00006 -0.00014 -0.00009 -0.00023 -0.00019 0.00001 0.00004 -0.00002 0.00001 -0.00008 -0.00004 0.00006 0.00014 0.00002 0.00010 0.00006 -0.00002 0.00003 -0.00005 -0.00063 0.00020 0.00003 -0.00002 0.00017 -0.00007 -0.00010 0.00005 -0.00004 0.00009 0.00003 -0.00001 -0.00001 0.00006 0.00002 -0.00002 0.00003 0.00002 0.00000 0.00031 0.00015 -0.00054 -0.00019 0.00039 -0.00026 0.00024 0.00001 0.00001 -0.00014 0.00013 -0.00005 -0.00017 0.00022 -0.00029 -0.00041 0.00010 0.00014 0.00022 0.00026 -0.00005 -0.00002 0.00006 0.00006 -0.00009 0.00003 0.00001 0.00004 -0.00005 0.00149 0.00123 0.00151 0.00126 0.00140 0.00115 0.00063 0.00090 0.00078 0.00076 0.00103 0.00091 0.00114 0.00142 0.00130 -0.00011 -0.00042 0.00013 -0.00018 0.00029 0.00024 0.00004 -0.00001 -0.00016 -0.00009 0.00015 0.00022 -0.00018 -0.00003 -0.00013 0.00002 0.00001 0.00016 -0.00005 0.00010 0.00015 0.00001 0.00000 -0.00015 3.96631 2.84818 2.89237 2.08159 2.68306 2.68380 2.66820 2.07325 2.66537 2.07032 2.09313 2.08361 2.08300 2.67167 2.07024 2.67486 2.07046 2.07049 1.90326 1.87171 1.75110 2.03972 1.93370 1.94038 2.08096 2.12914 2.07302 2.10797 2.08386 2.09135 2.10354 2.09218 2.08734 1.90502 1.95423 1.93432 1.88713 1.89633 1.88539 2.09418 2.09251 2.09649 2.09897 2.09105 2.09316 2.08866 2.09758 2.09693 1.72695 -1.42715 -2.43105 0.69804 -0.18444 2.94465 -3.10114 1.09322 -1.01329 1.04046 -1.04837 3.12831 -1.20295 2.99141 0.88491 3.12005 -0.02556 -0.00944 3.12813 -3.12254 0.03585 0.00661 -3.11819 0.00583 -3.13826 -3.13173 0.00737 -0.00019 -3.13776 3.12466 -0.01291 0.00075 3.13826 -3.13835 -0.00084 -0.00355 -3.14106 3.13402 -0.00350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000021 0.003505 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.431595e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 2 3 6 10 4 5 7 11 8 12 13 14 15 9 16 9 17 18 2.0992 1.5071 1.5306 1.1015 1.4197 1.4202 1.412 1.0971 1.4105 1.0955 1.1076 1.1026 1.1023 1.4138 1.0955 1.4155 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 1 1 1 3 3 6 2 2 4 3 3 7 3 3 8 2 2 2 13 13 14 4 4 9 5 5 9 7 7 8 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 3 6 10 6 10 10 4 5 5 7 11 11 8 12 12 13 14 15 14 15 15 9 16 16 9 17 17 8 18 18 109.0489 107.2229 100.322 116.8986 110.8038 111.1536 119.2451 121.9769 118.7743 120.7768 119.4047 119.8181 120.5271 119.883 119.583 109.1657 111.9923 110.8227 108.1168 108.6392 108.01 119.99 119.8931 120.1167 120.2585 119.8134 119.9278 119.6712 120.1805 120.1479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 1 1 6 6 10 10 1 1 1 3 3 3 10 10 10 2 2 5 5 2 2 4 4 3 3 11 11 3 3 12 12 4 4 16 16 5 5 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 5 4 5 4 5 13 14 15 13 14 15 13 14 15 7 11 7 11 8 12 8 12 9 16 9 16 9 17 9 17 8 18 8 18 7 18 7 98.8616 -81.8403 -139.3755 39.9227 -10.6482 168.65 -177.7184 62.585 -58.1019 59.5703 -60.1264 179.1867 -68.9893 171.3141 50.6272 178.7724 -1.4401 -0.5484 179.2391 -178.9248 2.0402 0.3765 -178.6585 0.3429 -179.8036 -179.4438 0.4098 -0.0004 -179.7787 179.0374 -0.7409 0.0421 179.7998 -179.8112 -0.0535 -0.2121 -179.9698 179.566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.98959999999994 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S 1.21330 0.77011 1.28862 1.30338 1.07131 0.48069 0.49428 0.28421 0.03059 0.03618 0.02532 1.17442 0.81398 0.71892 0.83075 0.88154 0.90435 0.80065 0.10948 0.23501 0.19282 1.17435 0.81398 0.75883 0.33105 0.89548 0.91558 0.80365 -0.20172 -0.19835 0.14371 1.17435 0.81403 0.75441 0.53274 0.92928 0.91692 0.78780 0.06152 0.17392 0.23848 1.17434 0.81401 0.75361 0.53411 0.93492 0.91941 0.78345 0.05384 0.16088 0.20870 1.17422 0.81431 0.72679 0.67802 0.92079 0.87274 0.93029 0.21591 0.12406 0.21410 1.17438 0.81412 0.75673 0.50500 0.92991 0.91718 0.77854 0.04010 0.10361 0.21043 1.17438 0.81410 0.75586 0.51319 0.92698 0.91971 0.77956 0.00596 0.12963 0.22936 1.17439 0.81413 0.75717 0.51386 0.94542 0.90084 0.77747 0.15073 0.00016 0.20408 0.51647 0.18308 0.51980 0.23735 0.52080 0.24374 0.51166 0.25340 0.51259 0.24683 0.51234 0.24024 0.52036 0.24500 0.52062 0.24618 0.52027 0.24383 -1.2479 -1.0612 -1.6913 2.3546 -61.6059 -59.4604 -65.5052 -3.2261 -4.8117 -3.8040 0.5846 2.7301 -3.3147 -3.2261 -4.8117 -3.8040 -109.0009 -24.5793 -30.1421 -33.1194 -13.6407 -16.6293 -21.8975 -6.7021 -10.9028 2.3721 -1535.4891 -434.7191 -284.6722 -77.0722 -103.9733 -62.3871 -46.2924 -67.7362 -21.0957 -328.8914 -310.6562 -117.7417 -19.3062 -25.6840 -11.8348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:6,9,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:18BrCC3C3C3CC3C3C3HHHHHHHHH/rB:s1;s2;s3;s3;s2;s4;s5;s7s8;s2;s4;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.099212 0.000000 2.956874 1.507088 0.000000 3.815370 2.525381 1.419720 0.000000 3.657766 2.560359 1.420239 2.444149 0.000000 2.941425 1.530564 2.588649 3.786108 3.082952 0.000000 4.991491 3.831008 2.461889 1.412004 2.826086 4.961897 0.000000 4.867719 3.850900 2.457959 2.820247 1.410474 4.445853 2.446124 0.000000 5.433909 4.351797 2.845144 2.447054 2.450535 5.232071 1.413753 1.415486 0.000000 2.539436 1.101538 2.159617 2.608769 3.459644 2.184684 4.015276 4.611422 4.836731 0.000000 3.907327 2.718632 2.179139 1.097086 3.438423 4.067137 2.176676 3.917303 3.440077 2.342183 0.000000 3.631793 2.783914 2.183493 3.440038 1.095521 2.832296 3.921477 2.171471 3.439741 3.837137 4.347719 0.000000 3.954259 2.163924 2.848249 3.863173 3.287144 1.107617 4.926833 4.487679 5.188081 2.575103 4.151472 3.161428 0.000000 3.123656 2.195974 2.893958 4.265368 2.880865 1.102600 5.274229 4.230039 5.263188 3.107617 4.756516 2.255472 1.789430 0.000000 3.061105 2.181077 3.524073 4.618449 4.136345 1.102278 5.891118 5.518749 6.270417 2.481125 4.701032 3.831684 1.795063 1.783897 0.000000 5.800809 4.700778 3.451547 2.176183 3.921592 5.895261 1.095513 3.440810 2.180158 4.690201 2.503524 5.016974 5.811505 6.297899 6.766896 0.000000 5.611938 4.732051 3.448247 3.915853 2.174039 5.114904 3.439352 1.095623 2.179780 5.582611 5.012891 2.496064 5.144705 4.696603 6.187432 4.347245 0.000000 6.468859 5.447410 3.940789 3.440931 3.442981 6.296887 2.180952 2.182164 1.095645 5.910039 4.346071 4.343029 6.202736 6.281277 7.347937 2.514249 2.512374 0.000000 2.2546681 0.5922172 0.5618585 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= 109 109 109 109 109 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2556 NPrTT= 12604 LenC2= 2511 LenP2D= 9237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 1.06D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 109 109 109 109 109 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -323.029086112971 -323.082916968689 -0.053830855718 -323.190252832267 -0.107335863578 -323.190421585447 -0.000168753180 -323.192347253033 -0.001925667586 -323.192406696352 -0.000059443320 -323.192422311775 -0.000015615422 -323.192422872635 -0.000000560860 -323.192422908720 -0.000000036085 -323.192422915710 -0.000000006990 -323.192422917494 -0.000000001784 -323.192422917534 -0.000000000039 -323.192422917531 0.000000000002 -323.192422918 13 3.130757092209e+02 -1.526111252111e+03 4.990318438227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18982440. IVT= 55755 IEndB= 55755 NGot= 2818572288 MDV= 2800543524 LenX= 2800543524 LenY= 2800531202 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.90971413e-01 -4.17508076e-01 -6.65404871e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.014818336 0.014300966 0.024574717 0.000750677 -0.011798817 -0.022980924 0.013149429 -0.003540484 -0.002289769 -0.003287680 0.009556615 -0.004361039 -0.004874798 -0.011083718 0.005784332 0.005049999 -0.000720021 -0.000784692 -0.005638793 0.009351039 -0.002777663 -0.003625609 -0.008420085 0.003682193 -0.013529849 -0.001227991 0.002057527 0.000755729 0.005373012 -0.000973502 0.004619209 0.005002963 -0.002001564 0.006653073 -0.003135921 0.000140056 -0.004668503 -0.002102098 -0.005342053 -0.001755508 -0.002476367 0.004259491 0.004692290 0.001888978 -0.000632526 -0.003876027 0.005071890 -0.001569658 -0.002523786 -0.005607180 0.002299345 -0.006708190 -0.000432782 0.000915728 0.024574717 0.007457441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -323.199726172054 -323.200250224451 -0.000524052397 -323.200250900451 -0.000000676001 -323.200251838589 -0.000000938138 -323.200252534443 -0.000000695854 -323.200252560562 -0.000000026119 -323.200252561358 -0.000000000796 -323.200252561555 -0.000000000197 -323.200252561559 -0.000000000004 -323.200252561563 -0.000000000004 -323.200252562 10 3.125572665597e+02 -1.511833481867e+03 4.921696816429e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18981370. IVT= 55755 IEndB= 55755 NGot= 2818572288 MDV= 2800543524 LenX= 2800543524 LenY= 2800531202 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= 5995 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 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 -9.967457 -9.928959 -9.917202 -9.916984 -9.916179 -9.916118 -9.915816 -9.904777 -0.793397 -0.749423 -0.691134 -0.685041 -0.663528 -0.584549 -0.555506 -0.523473 -0.470489 -0.431079 -0.415577 -0.395490 -0.395340 -0.382109 -0.365193 -0.339823 -0.337726 -0.316182 -0.309559 -0.301218 -0.241136 -0.237771 -0.231104 -0.223026 -0.081676 -0.047123 -0.020767 0.039878 0.047036 0.057735 0.090191 0.095461 0.111124 0.117367 0.125336 0.135005 0.148976 0.153766 0.155846 0.172220 0.187265 0.193115 0.222700 0.230916 0.244807 0.256842 0.267773 0.291314 0.302485 0.311546 0.315935 0.338173 0.348525 0.360200 0.361102 0.375130 0.390268 0.395154 0.400754 0.409945 0.417820 0.424013 0.447594 0.461379 0.470773 0.484998 0.494585 0.530447 0.537717 0.583638 0.602216 0.619644 0.632559 0.663443 0.715773 0.741959 0.891510 0.900466 0.917101 0.940959 0.965283 1.010405 1.045973 1.063998 1.078159 1.100063 1.153847 1.170145 1.221226 1.271351 1.310200 1.474686 6.295019 22.290742 22.500775 22.542875 22.570348 22.614110 22.649336 22.670840 22.765168 15.959622 15.955616 15.955009 15.956009 15.955255 15.956068 15.955325 15.956514 1.433250 1.159345 1.078744 1.599061 1.385009 1.424654 1.445423 1.387016 1.001000 1.230225 1.285588 1.125567 1.041092 1.188260 1.234074 1.144998 1.024359 1.206691 1.311920 1.181692 0.894107 1.017080 0.842058 0.988000 1.326186 1.374327 1.432910 0.385138 0.449898 0.372578 1.607935 1.083314 0.954952 1.017362 1.140928 1.125969 1.158095 1.248677 1.130399 1.053302 1.350106 1.056707 1.011764 1.068696 1.159960 1.284952 1.202071 1.326333 1.493823 1.420706 1.246540 1.332606 1.929400 1.907891 1.765438 1.730666 1.665708 1.895136 1.871447 1.656017 1.836243 1.941859 1.756962 1.389521 1.245256 1.858824 1.541884 1.757159 1.581493 2.014534 2.224153 3.175309 2.112045 1.812780 2.559400 2.462030 3.073358 2.908914 3.026310 2.924244 3.013115 2.997627 2.852233 2.715780 2.707126 2.656501 2.528331 2.599891 2.596217 2.656052 2.670044 2.885503 3.068468 57.403084 57.412573 57.406537 57.404562 57.390244 57.379965 57.395931 57.380293 3.125572665597D+02 PT505.900S 2017-04-17T02:56:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br C C C C C C C C H H H H H H H H H 0.002004 -0.661923 0.563428 -0.383462 -0.337268 -0.671228 -0.229992 -0.248740 -0.238248 0.300447 0.242850 0.235461 0.234943 0.240583 0.247415 0.234639 0.233197 0.235895 0.00000 -9.91612 -9.91582 -9.90478 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-0.20778 0.11630 -0.72126 -0.08552 -0.14949 -0.57427 0.09616 0.04810 -0.53102 0.10167 -0.17179 0.59582 0.12100 -0.68753 -0.72544 -0.58271 0.42070 -0.19495 0.18597 0.04923 -0.41041 0.41264 -0.10761 -0.66149 1.88378 2.04457 0.09716 -0.66584 -0.19528 -0.24179 -0.27399 -0.13193 0.38660 -0.56336 -0.01211 -0.04547 0.31585 -0.06559 0.37704 -1.22317 -0.31985 3.55137 0.22970 -1.12570 -0.60798 -0.60770 -0.14003 0.23442 -0.50281 -0.00435 -0.59147 0.81771 0.55474 -0.87289 0.72629 0.25390 -1.15851 1.79194 2.46215 -0.90629 -2.46368 -0.25305 -2.27262 0.20209 -0.08890 0.09966 -0.03014 -0.08702 0.01158 0.05461 0.03291 -0.03748 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S 1.21531 0.76774 1.27178 1.31700 1.05493 0.49816 0.53825 0.31085 0.03213 0.03852 0.02569 1.17456 0.81398 0.72665 0.81744 0.86461 0.92069 0.73771 0.10974 0.22643 0.20462 1.17440 0.81404 0.75809 0.36723 0.88504 0.89608 0.80482 -0.19162 -0.20360 0.12902 1.17441 0.81405 0.75499 0.55307 0.92099 0.89689 0.78756 0.08073 0.17162 0.24190 1.17439 0.81404 0.75388 0.55139 0.92684 0.89819 0.78516 0.06748 0.16059 0.20381 1.17424 0.81434 0.72720 0.68373 0.92061 0.87483 0.91765 0.20500 0.12980 0.19817 1.17442 0.81415 0.75641 0.51918 0.92063 0.90013 0.78350 0.03783 0.10778 0.20518 1.17442 0.81414 0.75598 0.52562 0.91653 0.90228 0.78584 -0.00086 0.13268 0.22495 1.17443 0.81416 0.75735 0.53205 0.93939 0.88172 0.77694 0.14405 0.02082 0.19301 0.51419 0.19493 0.51541 0.25206 0.51562 0.25376 0.50583 0.26356 0.50966 0.25166 0.50872 0.24428 0.51562 0.25365 0.51570 0.25517 0.51548 0.25218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br C C C C C C C C H H H H H H H H H -0.070352 -0.596416 0.566489 -0.396211 -0.335748 -0.645577 -0.219213 -0.231569 -0.233923 0.290885 0.232525 0.230618 0.230608 0.238676 0.247001 0.230731 0.229137 0.232340 0.00000 -6.72607641e-01 -4.20987754e-01 -8.50833236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7096 -1.0700 -2.1626 2.9571 -62.2508 -59.8103 -66.1543 -3.2185 -6.0872 -4.6385 0.4877 2.9281 -3.4159 -3.2185 -6.0872 -4.6385 -119.5469 -17.1325 -40.6073 -34.2043 -11.6537 -23.6664 -25.8273 -5.2407 -14.4896 2.7358 -1627.7406 -402.4549 -354.6676 -69.0634 -138.8562 -52.9077 -43.9857 -94.7628 -15.6628 -339.3509 -340.5171 -123.1199 -21.5744 -36.5843 -10.3719 0 -323.2002526 5.021E-9 3.809E-5 0.3626067,2.1769986,-2.5396052,-2.3928827,-4.5256894,-3.4485782 C01 [X(C8H9Br1)] -0.6726076 -0.4209878 -0.8508332 @ -0.000024032 -0.000014619 -0.000027774 0.000105481 0.000044505 -0.000019272 0.000019268 -0.000145735 0.000075503 -0.000105032 0.000047076 -0.000032845 -0.000040577 0.000026988 -0.000000117 0.000012192 -0.000055958 -0.000009074 0.000063167 0.000031714 -0.000007719 -0.000008016 0.000033236 -0.000037605 0.000003916 -0.000022651 0.000030730 -0.000024161 0.000016106 0.000023304 0.000028930 0.000015041 0.000011367 0.000029534 -0.000016097 -0.000005579 -0.000026909 0.000017422 -0.000017542 -0.000031993 0.000010008 0.000011361 -0.000000231 0.000006092 0.000003087 0.000003758 0.000016232 0.000003664 0.000000696 -0.000010392 -0.000001077 -0.000005992 0.000001031 -0.000000412 175.98959999999994 AuxInfo=1/0/N:6,9,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:18BrCC3C3C3CC3C3C3HHHHHHHHH/rB:s1;s2;s3;s3;s2;s4;s5;s7s8;s2;s4;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000011454 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H9Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 175.98959999999994 0 1 AuxInfo=1/0/N:6,9,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:18BrCC3C3C3CC3C3C3HHHHHHHHH/rB:s1;s2;s3;s3;s2;s4;s5;s7s8;s2;s4;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26272.inp" -scrdir="/scratch/" chk=000011454-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 000011454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 0 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 (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| 0.000151 0.000051 0.054949 0.019600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.313112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 383.9062810709 109 247 109 32 32 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:6,9,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:18BrCC3C3C3CC3C3C3HHHHHHHHH/rB:s1;s2;s3;s3;s2;s4;s5;s7s8;s2;s4;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.099212 0.000000 2.956874 1.507088 0.000000 3.815371 2.525382 1.419721 0.000000 3.657766 2.560359 1.420239 2.444149 0.000000 2.941425 1.530563 2.588649 3.786108 3.082952 0.000000 4.991491 3.831008 2.461890 1.412004 2.826086 4.961897 0.000000 4.867719 3.850901 2.457959 2.820248 1.410474 4.445853 2.446123 0.000000 5.433910 4.351797 2.845145 2.447055 2.450535 5.232072 1.413752 1.415486 0.000000 2.539436 1.101538 2.159616 2.608768 3.459643 2.184683 4.015276 4.611421 4.836731 0.000000 3.907328 2.718632 2.179139 1.097086 3.438423 4.067137 2.176676 3.917303 3.440077 2.342183 0.000000 3.631792 2.783914 2.183492 3.440038 1.095521 2.832297 3.921477 2.171471 3.439741 3.837137 4.347719 0.000000 3.954259 2.163924 2.848249 3.863173 3.287144 1.107617 4.926833 4.487679 5.188082 2.575103 4.151472 3.161428 0.000000 3.123657 2.195974 2.893958 4.265369 2.880866 1.102600 5.274229 4.230040 5.263189 3.107616 4.756517 2.255473 1.789429 0.000000 3.061104 2.181077 3.524073 4.618449 4.136345 1.102278 5.891118 5.518749 6.270418 2.481125 4.701032 3.831684 1.795064 1.783897 0.000000 5.800809 4.700778 3.451547 2.176183 3.921591 5.895260 1.095513 3.440811 2.180159 4.690201 2.503524 5.016974 5.811505 6.297899 6.766896 0.000000 5.611938 4.732051 3.448247 3.915853 2.174040 5.114905 3.439352 1.095623 2.179780 5.582611 5.012892 2.496064 5.144705 4.696603 6.187433 4.347245 0.000000 6.468859 5.447410 3.940789 3.440931 3.442981 6.296887 2.180951 2.182164 1.095645 5.910038 4.346071 4.343029 6.202736 6.281278 7.347937 2.514249 2.512375 0.000000 C8H9Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:6,9,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:18BrCC3C3C3CC3C3C3HHHHHHHHH/rB:s1;s2;s3;s3;s2;s4;s5;s7s8;s2;s4;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 2.2546680 0.5922171 0.5618585 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= 2556 NPrTT= 12604 LenC2= 2511 LenP2D= 9237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 1.06D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 109 109 109 109 109 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -323.054983356551 -323.099222476441 -0.044239119890 -323.196775980341 -0.097553503899 -323.197528806210 -0.000752825869 -323.200150467382 -0.002621661172 -323.200205081118 -0.000054613737 -323.200213720957 -0.000008639839 -323.200215485244 -0.000001764287 -323.200215536115 -0.000000050870 -323.200215542959 -0.000000006844 -323.200215544625 -0.000000001667 -323.200215544740 -0.000000000115 -323.200215544748 -0.000000000008 -323.200215545 13 3.125574384751e+02 -1.511833688678e+03 4.921697535868e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18981332. IVT= 55717 IEndB= 55717 NGot= 402653184 MDV= 384624458 LenX= 384624458 LenY= 384612136 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652891 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18975962. 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 4.32D-15 1.75D-09 XBig12= 2.86D+02 1.05D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.32D-15 1.75D-09 XBig12= 5.04D+01 1.32D+00. 54 vectors produced by pass 2 Test12= 4.32D-15 1.75D-09 XBig12= 2.35D-01 6.87D-02. 54 vectors produced by pass 3 Test12= 4.32D-15 1.75D-09 XBig12= 4.27D-05 6.68D-04. 30 vectors produced by pass 4 Test12= 4.32D-15 1.75D-09 XBig12= 7.90D-09 7.77D-06. 3 vectors produced by pass 5 Test12= 4.32D-15 1.75D-09 XBig12= 5.20D-13 7.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 250 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.784 2.275 81.501 0.572 -8.300 82.099 246.110 2.174 143.150 -0.558 -27.555 159.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT415.200S 2017-04-17T02:57:51.000+02:00 -9.96745 -9.92895 -9.91720 -9.91699 -9.91618 -9.91611 -9.91581 -9.90477 -0.79340 -0.74942 -0.69113 -0.68504 -0.66353 -0.58455 -0.55550 -0.52347 -0.47049 -0.43107 -0.41558 -0.39549 -0.39534 -0.38211 -0.36519 -0.33983 -0.33773 -0.31618 -0.30956 -0.30122 -0.24114 -0.23777 -0.23110 -0.22303 -0.08168 -0.04713 -0.02077 0.03985 0.04704 0.05773 0.09018 0.09546 0.11113 0.11737 0.12534 0.13500 0.14897 0.15376 0.15586 0.17222 0.18728 0.19312 0.22271 0.23091 0.24481 0.25685 0.26777 0.29131 0.30251 0.31154 0.31591 0.33822 0.34851 0.36021 0.36109 0.37513 0.39025 0.39517 0.40076 0.40992 0.41782 0.42402 0.44761 0.46135 0.47074 0.48501 0.49459 0.53047 0.53772 0.58366 0.60223 0.61964 0.63258 0.66348 0.71577 0.74198 0.89151 0.90047 0.91710 0.94096 0.96529 1.01042 1.04598 1.06400 1.07814 1.10006 1.15385 1.17014 1.22123 1.27135 1.31019 1.47468 6.29506 22.29075 22.50078 22.54288 22.57035 22.61411 22.64934 22.67084 22.76517 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br C C C C C C C C H H H H H H H H H -0.070400 -0.596389 0.566748 -0.396212 -0.335914 -0.645565 -0.219211 -0.231626 -0.233956 0.290864 0.232562 0.230633 0.230596 0.238646 0.247003 0.230729 0.229140 0.232352 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br C C C C C C C C -0.070400 -0.305525 0.566748 -0.163650 -0.105281 0.070680 0.011518 -0.002485 -0.001604 0.00000 -8.84847591e-01 5.98901439e-01 4.60588728e-01 1.37784371e+02 2.27486772e+00 8.15012018e+01 5.71849137e-01 -8.30004888e+00 8.20986586e+01 -19.0263 -7.1394 -0.0004 0.0005 0.0006 5.8361 28.4895 85.2170 203.6822 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0597 85.2108 203.6671 219.6554 248.5225 262.9658 376.4658 400.6311 483.8887 547.4411 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