Gaussian 09 GINC-KIMIK2063 CBGUSER 000221879 EM64L-G09RevD.01 11-Dec-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 223.98779999999988 0 1 AuxInfo=1/0/N:7,6,11,12,8,9,5,10,1,4,2,3/CRV:8.3,10.1/rA:25BrOOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s7;s3s5;s3s4;s10;s1s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13084.inp" -scrdir="/scratch/" chk=000221879.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 000221879 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 79 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 5 8 9 10 10 6 9 13 7 14 15 8 16 17 18 19 20 21 11 12 22 23 24 25 2.027 1.4776 1.4859 1.4956 1.3985 1.2674 1.5453 1.5446 1.1029 1.563 1.1031 1.1033 1.5577 1.1037 1.1025 1.1085 1.1023 1.1028 1.1021 1.5252 1.5313 1.105 1.1053 1.0986 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 9 2 2 2 6 6 9 5 5 5 7 7 14 6 6 6 8 8 16 2 2 2 7 7 18 3 3 3 5 5 20 3 3 4 10 10 10 12 12 22 1 1 1 11 11 24 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 10 6 9 13 9 13 13 7 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 5 20 21 20 21 21 4 11 11 12 22 23 22 23 23 11 24 25 24 25 25 107.1247 116.8139 105.1487 108.5668 106.187 114.0457 113.2426 109.1833 104.629 109.3902 111.5374 110.4553 112.6372 108.1543 104.8886 111.5003 110.4548 111.0517 111.4645 107.5317 107.0514 109.5428 106.1901 111.5471 113.6218 108.6889 110.7449 109.4446 103.9369 110.0408 111.7439 110.7739 124.0432 109.9443 126.0106 110.9044 108.869 108.7054 111.1257 110.9825 106.0992 109.7025 105.5944 105.5335 112.7011 112.7509 110.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 8 5 5 5 10 10 10 9 9 2 2 2 9 9 9 13 13 13 2 2 2 6 6 6 13 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 3 3 3 4 4 4 10 10 10 22 22 22 23 23 23 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 8 8 8 9 9 9 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 9 13 7 18 19 5 20 21 4 11 7 14 15 7 14 15 7 14 15 3 20 21 3 20 21 3 20 21 8 16 17 8 16 17 8 16 17 2 18 19 2 18 19 2 18 19 12 22 23 12 22 23 1 24 25 1 24 25 1 24 25 -34.3325 88.0961 -154.6171 24.9219 -96.1762 146.6225 -88.2804 33.208 151.5772 -0.0763 -179.5938 29.8671 -88.4775 151.9176 -88.95 152.7053 33.1005 145.3724 27.0277 -92.5771 -178.4374 60.426 -63.0748 -61.582 177.2813 53.7805 66.2074 -54.9293 -178.4301 -14.5686 105.7107 -134.7859 103.0495 -136.6712 -17.1678 -135.8961 -15.6168 103.8866 -5.6058 114.2149 -122.5072 -126.1826 -6.3619 116.916 113.9383 -126.241 -2.963 -178.693 -56.1277 59.03 1.8012 124.3665 -120.4758 -179.8489 -62.5053 62.8527 58.9049 176.2486 -58.3934 -58.9074 58.4362 -176.2058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 4753 NPrTT= 23496 LenC2= 4440 LenP2D= 15034. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 3.45D-03 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00242 0.00342 0.00355 0.00433 0.00482 0.01737 0.02642 0.02958 0.03787 0.03912 0.04503 0.04795 0.04875 0.04932 0.05226 0.05276 0.05353 0.05519 0.05593 0.05669 0.06119 0.06651 0.06734 0.07254 0.07717 0.09181 0.09572 0.11048 0.11155 0.11426 0.12897 0.13236 0.13719 0.15513 0.15998 0.16002 0.17971 0.21209 0.21860 0.22227 0.22273 0.24562 0.25006 0.25858 0.26038 0.26818 0.28139 0.29010 0.29478 0.30565 0.32064 0.32727 0.33103 0.33139 0.33196 0.33265 0.33304 0.33335 0.33362 0.33372 0.33400 0.33425 0.33488 0.33811 0.33837 0.35323 0.46767 0.82493 RFO step: Lambda=-3.33195741D-07. 1 2 3 0.00245218 0.00000429 0.00000000 0.00002521 0.00002504 0.00002504 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.83150 2.81466 2.81463 2.82845 2.63490 2.36627 2.92258 2.91241 2.08757 2.93271 2.08795 2.08460 2.91392 2.08839 2.08426 2.08446 2.09479 2.08399 2.08094 2.88118 2.89331 2.08891 2.08808 2.07599 2.07616 1.89708 2.04141 1.85548 1.84738 1.88143 1.99239 1.96827 1.91079 1.80252 1.92027 1.95192 1.92323 1.97460 1.89043 1.78309 1.93226 1.96557 1.93252 1.96294 1.88701 1.84822 1.87250 1.89735 1.99081 1.94275 1.90806 1.93548 1.91064 1.82017 1.91923 1.94369 1.93257 2.16392 1.92157 2.19768 1.93555 1.89867 1.89905 1.93735 1.93904 1.85169 1.91487 1.84208 1.84244 1.96707 1.96776 1.92116 -0.10578 2.01924 -2.22055 -0.30205 -2.43459 1.78705 -1.52382 0.59688 2.66540 0.00175 -3.13461 0.46537 -1.58734 2.59414 -1.56443 2.66604 0.56433 2.52349 0.47078 -1.63093 3.14102 1.02537 -1.12355 -1.10766 3.05987 0.91095 1.11748 -0.99818 3.13609 -0.63227 1.42614 -2.74212 1.41837 -2.80641 -0.69149 -2.74573 -0.68732 1.42760 0.58084 2.63588 -1.47823 -1.47738 0.57766 2.74673 2.69252 -1.53563 0.63344 3.11539 -1.03235 0.97759 -0.02084 2.11460 -2.15864 3.13890 -1.09719 1.09093 1.02613 3.07323 -1.02184 -1.02989 1.01721 -3.07786 0.00001 0.00004 -0.00017 -0.00003 0.00017 0.00006 -0.00001 -0.00013 0.00003 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00014 0.00010 0.00002 -0.00003 0.00006 -0.00001 -0.00001 -0.00006 0.00007 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00018 -0.00021 -0.00005 -0.00021 0.00004 0.00008 -0.00004 0.00001 0.00004 0.00001 0.00000 -0.00011 0.00003 -0.00001 -0.00006 0.00006 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00047 -0.00002 0.00024 -0.00056 0.00040 -0.00010 -0.00013 0.00016 0.00002 0.00030 -0.00025 0.00007 0.00003 -0.00014 -0.00021 0.00018 -0.00010 -0.00005 0.00005 0.00012 -0.00023 -0.00042 0.00047 0.00029 -0.00024 0.00012 0.00004 -0.00006 -0.00007 0.00014 -0.00014 0.00008 -0.00008 0.00011 -0.00003 0.00005 0.00003 0.00004 -0.00003 -0.00002 -0.00006 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00287 0.00258 0.00267 -0.00273 -0.00273 -0.00289 0.00122 0.00138 0.00141 -0.00015 -0.00008 -0.00192 -0.00214 -0.00200 -0.00133 -0.00155 -0.00142 -0.00135 -0.00158 -0.00144 0.00107 0.00102 0.00091 0.00095 0.00090 0.00079 0.00082 0.00078 0.00067 0.00034 0.00025 0.00047 0.00073 0.00064 0.00086 0.00061 0.00052 0.00074 0.00150 0.00100 0.00120 0.00142 0.00092 0.00112 0.00127 0.00077 0.00096 0.00038 0.00039 0.00035 0.00045 0.00045 0.00042 -0.00009 -0.00007 -0.00007 -0.00013 -0.00011 -0.00012 -0.00002 0.00000 -0.00001 0.00003 0.00016 -0.00056 -0.00001 0.00048 -0.00003 0.00012 -0.00045 0.00008 -0.00008 -0.00001 0.00002 0.00014 -0.00003 0.00005 0.00006 0.00004 0.00002 0.00006 0.00021 -0.00001 -0.00005 -0.00001 0.00001 0.00002 0.00021 0.00004 -0.00014 -0.00002 0.00009 0.00038 -0.00015 -0.00017 0.00017 -0.00025 0.00019 -0.00007 -0.00007 0.00002 -0.00002 0.00000 0.00008 -0.00012 0.00015 -0.00008 -0.00009 0.00028 0.00015 -0.00021 0.00011 -0.00021 -0.00040 0.00059 0.00002 -0.00039 0.00025 -0.00004 0.00007 -0.00029 0.00022 -0.00009 -0.00014 -0.00024 0.00020 0.00005 0.00022 0.00006 -0.00001 -0.00007 0.00001 0.00003 -0.00002 0.00123 0.00159 0.00143 -0.00099 -0.00085 -0.00083 -0.00069 -0.00104 -0.00079 -0.00018 0.00051 -0.00095 -0.00085 -0.00084 -0.00104 -0.00094 -0.00093 -0.00101 -0.00091 -0.00089 0.00060 0.00039 0.00053 0.00062 0.00041 0.00055 0.00059 0.00037 0.00052 0.00035 0.00020 0.00015 0.00012 -0.00003 -0.00007 0.00005 -0.00010 -0.00015 0.00036 0.00053 0.00018 0.00042 0.00059 0.00024 0.00051 0.00068 0.00033 0.00074 0.00084 0.00090 0.00145 0.00155 0.00161 0.00042 0.00045 0.00045 0.00052 0.00055 0.00055 0.00009 0.00012 0.00012 0.00005 0.00034 -0.00075 -0.00006 0.00027 0.00001 0.00018 -0.00049 0.00009 -0.00006 -0.00001 0.00002 0.00004 0.00000 0.00004 0.00000 0.00010 0.00003 0.00006 0.00017 -0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00007 0.00002 0.00016 -0.00060 0.00047 0.00026 -0.00028 0.00001 0.00024 0.00005 -0.00009 -0.00001 -0.00007 -0.00011 -0.00015 0.00016 -0.00006 -0.00019 0.00016 0.00006 -0.00018 -0.00019 0.00058 0.00005 -0.00015 -0.00008 -0.00036 0.00053 -0.00005 -0.00024 0.00010 0.00005 0.00000 -0.00018 0.00018 -0.00004 -0.00011 -0.00020 0.00017 0.00003 0.00016 0.00005 0.00002 -0.00007 0.00000 0.00002 -0.00002 0.00411 0.00418 0.00411 -0.00373 -0.00359 -0.00371 0.00053 0.00034 0.00062 -0.00033 0.00042 -0.00286 -0.00300 -0.00284 -0.00236 -0.00250 -0.00234 -0.00235 -0.00248 -0.00232 0.00165 0.00139 0.00142 0.00159 0.00133 0.00136 0.00141 0.00115 0.00119 0.00066 0.00044 0.00060 0.00085 0.00063 0.00078 0.00065 0.00043 0.00059 0.00187 0.00155 0.00136 0.00184 0.00152 0.00134 0.00179 0.00147 0.00128 0.00112 0.00123 0.00125 0.00190 0.00200 0.00203 0.00033 0.00038 0.00037 0.00038 0.00044 0.00043 0.00006 0.00012 0.00011 3.83155 2.81500 2.81388 2.82839 2.63517 2.36628 2.92276 2.91192 2.08766 2.93266 2.08795 2.08462 2.91396 2.08840 2.08431 2.08447 2.09489 2.08402 2.08100 2.88134 2.89330 2.08886 2.08809 2.07600 2.07617 1.89701 2.04143 1.85563 1.84677 1.88190 1.99264 1.96799 1.91080 1.80276 1.92033 1.95183 1.92322 1.97453 1.89032 1.78294 1.93243 1.96551 1.93233 1.96309 1.88707 1.84804 1.87231 1.89793 1.99086 1.94260 1.90798 1.93512 1.91117 1.82011 1.91899 1.94379 1.93262 2.16392 1.92139 2.19786 1.93551 1.89856 1.89885 1.93752 1.93907 1.85185 1.91492 1.84210 1.84237 1.96707 1.96778 1.92114 -0.10167 2.02341 -2.21644 -0.30579 -2.43818 1.78334 -1.52329 0.59722 2.66603 0.00142 -3.13418 0.46251 -1.59034 2.59129 -1.56680 2.66354 0.56199 2.52114 0.46829 -1.63326 -3.14052 1.02675 -1.12212 -1.10607 3.06119 0.91232 1.11889 -0.99703 3.13728 -0.63160 1.42658 -2.74152 1.41922 -2.80579 -0.69070 -2.74507 -0.68689 1.42819 0.58271 2.63743 -1.47687 -1.47554 0.57918 2.74807 2.69430 -1.53416 0.63473 3.11652 -1.03112 0.97885 -0.01894 2.11660 -2.15662 3.13923 -1.09681 1.09130 1.02651 3.07367 -1.02141 -1.02983 1.01733 -3.07775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000034 0.007802 0.002452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.656994e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 5 8 9 10 10 6 9 13 7 14 15 8 16 17 18 19 20 21 11 12 22 23 24 25 2.0275 1.4895 1.4894 1.4968 1.3943 1.2522 1.5466 1.5412 1.1047 1.5519 1.1049 1.1031 1.542 1.1051 1.1029 1.1031 1.1085 1.1028 1.1012 1.5247 1.5311 1.1054 1.105 1.0986 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 9 2 2 2 6 6 9 5 5 5 7 7 14 6 6 6 8 8 16 2 2 2 7 7 18 3 3 3 5 5 20 3 3 4 10 10 10 12 12 22 1 1 1 11 11 24 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 10 6 9 13 9 13 13 7 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 5 20 21 20 21 21 4 11 11 12 22 23 22 23 23 11 24 25 24 25 25 108.6948 116.9641 106.3109 105.8468 107.798 114.1553 112.7737 109.4802 103.2767 110.0236 111.8366 110.1932 113.136 108.3137 102.1636 110.7104 112.6189 110.7252 112.4681 108.1175 105.895 107.2863 108.7103 114.0649 111.3111 109.3235 110.895 109.4718 104.2878 109.9638 111.365 110.7279 123.9836 110.0978 125.9179 110.8991 108.7856 108.8073 111.0022 111.0989 106.0938 109.7139 105.5435 105.5643 112.705 112.7442 110.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 8 5 5 5 10 10 10 9 9 2 2 2 9 9 9 13 13 13 2 2 2 6 6 6 13 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 3 3 3 4 4 4 10 10 10 22 22 22 23 23 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 8 8 8 9 9 9 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 9 13 7 18 19 5 20 21 4 11 7 14 15 7 14 15 7 14 15 3 20 21 3 20 21 3 20 21 8 16 17 8 16 17 8 16 17 2 18 19 2 18 19 2 18 19 12 22 23 12 22 23 1 24 25 1 24 25 1 24 -6.0607 115.6937 -127.2282 -17.3064 -139.4916 102.3903 -87.3086 34.1988 152.7162 0.1004 -179.5997 26.6639 -90.9478 148.633 -89.6353 152.753 32.3339 144.5852 26.9735 -93.4456 -180.0328 58.7492 -64.3745 -63.4645 175.3174 52.1937 64.0267 -57.1913 179.6849 -36.2262 81.7117 -157.1119 81.2665 -160.7956 -39.6192 -157.3187 -39.3808 81.7957 33.2798 151.025 -84.6964 -84.6476 33.0976 157.3762 154.2699 -87.9849 36.2937 178.4989 -59.1494 56.0119 -1.1941 121.1576 -123.6811 179.8458 -62.8641 62.5056 58.793 176.083 -58.5472 -59.0082 58.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.98779999999988 AuxInfo=1/0/N:7,6,11,12,8,9,5,10,1,4,2,3/CRV:8.3,10.1/rA:25BrOOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s7;s3s5;s3s4;s10;s1s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.761683 0.000000 5.313742 3.783017 0.000000 4.856945 4.465588 2.355109 0.000000 7.360776 1.477580 2.501875 3.414918 0.000000 7.651776 2.400949 3.062837 4.527814 1.545298 0.000000 9.025821 2.447752 4.102619 5.740111 2.459872 1.563010 0.000000 9.578647 1.485852 4.392925 5.628525 2.384096 2.473968 1.557685 0.000000 6.710232 2.454091 1.495629 2.797205 1.544634 2.592105 3.286449 3.132960 0.000000 4.326804 4.549521 1.398525 1.267356 3.268707 4.041036 5.275791 5.455367 2.465738 0.000000 2.923436 5.930051 2.395268 2.491058 4.549440 4.968939 6.262203 6.701838 3.793512 1.525205 0.000000 2.027008 6.955700 3.745706 2.845972 5.629849 6.192517 7.573145 7.910620 4.981832 2.517490 1.531284 0.000000 7.001146 2.075613 2.793515 2.940041 1.102882 2.224725 3.387952 3.285645 2.172967 3.078992 4.365089 5.198464 0.000000 7.900701 2.883934 3.838534 4.945828 2.176352 1.103058 2.205629 3.090870 3.483839 4.573441 5.416722 6.488092 2.395459 0.000000 6.926007 3.336065 2.634357 4.449532 2.203883 1.103328 2.233349 3.347671 2.696763 3.682648 4.329898 5.657693 2.804398 1.786749 0.000000 9.044607 3.243111 4.132407 6.085921 3.111403 2.219371 1.103681 2.208980 3.477491 5.448039 6.300042 7.719325 4.135852 3.033693 2.408281 0.000000 9.771310 3.161994 5.076092 6.634459 3.308744 2.205211 1.102508 2.213313 4.331816 6.188917 7.107915 8.383373 4.067369 2.354089 2.870534 1.779530 0.000000 9.769379 2.130338 4.462765 5.819563 2.941860 3.197188 2.218863 1.108466 3.150900 5.605644 6.851738 8.112937 3.931559 4.009614 3.850717 2.364008 2.995825 0.000000 10.566436 2.082346 5.446872 6.506908 3.252116 3.272008 2.239970 1.102297 4.162822 6.440125 7.714415 8.868685 3.974680 3.612480 4.238143 2.960186 2.403439 1.796328 0.000000 6.870285 2.707307 2.133389 2.459458 2.183961 3.535481 4.159895 3.648560 1.102842 2.585629 4.051425 5.004602 2.477762 4.316027 3.759017 4.419879 5.186393 3.562371 4.565582 0.000000 7.323936 2.753931 2.060486 3.777551 2.204967 2.828768 3.040882 2.909488 1.102121 3.282049 4.419622 5.737698 3.102509 3.882107 2.846678 2.919000 4.142637 2.607560 3.990594 1.814700 0.000000 3.082175 5.994447 2.618616 3.203016 4.534592 4.616237 5.966992 6.643805 4.047192 2.153467 1.105014 2.187600 4.379430 4.947831 3.845630 5.998572 6.700173 6.903567 7.633942 4.548308 4.624097 0.000000 3.080109 6.393830 2.638545 3.181999 5.072048 5.445219 6.568691 7.014146 4.056877 2.151539 1.105268 2.185987 5.086412 6.045161 4.713954 6.427253 7.472479 7.004400 8.078197 4.319876 4.444295 1.766360 0.000000 2.552051 7.223488 4.114000 2.845239 6.015651 6.785333 8.087619 8.243245 5.201587 2.823344 2.202318 1.098600 5.590265 7.162984 6.334301 8.225331 8.968373 8.347823 9.200115 5.004494 5.941641 3.116650 2.554323 0.000000 2.551310 6.868507 4.103629 2.870911 5.563931 6.129773 7.600539 7.927511 5.196791 2.826938 2.203112 1.098837 4.945223 6.248633 5.707788 7.891507 8.326173 8.264990 8.808100 5.209433 6.082900 2.556978 3.116198 1.800739 0.000000 2.3324628 0.1691738 0.1630459 -9.96189 -9.95882 -9.94698 -9.93868 -9.91093 -9.90840 -1.01796 -0.94409 -0.93815 -0.76940 -0.72696 -0.71194 -0.69463 -0.64369 -0.59060 -0.54504 -0.54087 -0.50216 -0.47001 -0.45593 -0.45555 -0.43681 -0.42474 -0.41507 -0.38988 -0.38539 -0.37508 -0.36513 -0.36171 -0.34158 -0.33575 -0.32342 -0.32249 -0.30557 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82210 -18.77737 -18.76727 -10.04718 -9.96252 -9.96189 -9.95882 -9.94698 -9.93868 -9.91093 -9.90840 -1.01796 -0.94409 -0.93815 -0.76940 -0.72696 -0.71194 -0.69463 -0.64369 -0.59060 -0.54504 -0.54087 -0.50216 -0.47001 -0.45593 -0.45555 -0.43681 -0.42474 -0.41507 -0.38988 -0.38539 -0.37508 -0.36513 -0.36171 -0.34158 -0.33575 -0.32342 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21357 0.76841 1.16340 1.29839 1.19249 0.39327 0.50619 0.41159 0.02506 0.02469 0.02404 1.13246 0.85930 0.95095 0.91733 0.95371 1.21751 1.21917 0.18279 0.40957 0.42620 1.13242 0.85927 0.95126 0.90058 0.99211 1.21556 1.20335 0.16873 0.41844 0.41602 1.13257 0.85912 0.97820 0.86543 1.28502 1.02754 1.04912 0.44383 0.29948 0.30556 1.17449 0.81403 0.75027 0.53521 0.80596 0.91273 0.81960 0.04029 0.15079 0.03866 1.17430 0.81425 0.72770 0.62730 0.85571 0.92354 0.88423 0.10196 0.21636 0.13445 1.17431 0.81428 0.72736 0.61366 0.87037 0.92220 0.86511 0.14850 0.22750 0.11364 1.17445 0.81419 0.74716 0.60620 0.81201 0.88018 0.87967 0.11993 0.16477 0.11167 1.17446 0.81407 0.75269 0.62705 0.76638 0.93156 0.87908 0.08443 0.15808 0.15845 1.17471 0.81400 0.81040 0.24318 0.82254 0.78043 0.81083 0.05522 0.10708 0.10665 1.17423 0.81416 0.72766 0.64217 0.84752 0.92762 0.91808 0.05424 0.17052 0.18045 1.17445 0.81420 0.72929 0.80161 0.79733 0.91919 0.86836 0.11455 0.21560 0.21982 0.51744 0.21772 0.51498 0.24594 0.51125 0.25343 0.51522 0.25135 0.51497 0.24487 0.51741 0.28014 0.51685 0.25856 0.50828 0.22912 0.51561 0.25683 0.50397 0.22636 0.50356 0.22249 0.50912 0.19397 0.50930 0.19629 -3.0755 1.6690 -1.3549 3.7524 -86.1786 -83.7774 -86.0825 -4.6474 6.5959 6.7366 -0.8324 1.5688 -0.7363 -4.6474 6.5959 6.7366 -227.0991 -23.0452 29.3478 -35.5230 -7.3576 27.3229 -43.4234 -0.6839 5.9111 -4.0855 -5577.3141 -331.5233 -638.4449 -361.1361 580.4236 -320.3196 101.2328 457.2013 101.4696 -963.9710 -1035.7860 -165.3272 67.5540 155.7126 -103.3420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.98779999999988 AuxInfo=1/0/N:7,6,11,12,8,9,5,10,1,4,2,3/CRV:8.3,10.1/rA:25BrOOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s7;s3s5;s3s4;s10;s1s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.754266 0.000000 5.312888 3.764901 0.000000 4.846999 4.417370 2.337500 0.000000 7.367143 1.489455 2.502190 3.391533 0.000000 7.700777 2.429862 3.084826 4.522514 1.546563 0.000000 9.073829 2.419532 4.118709 5.705310 2.429554 1.551925 0.000000 9.726573 1.489436 4.649451 5.726331 2.420546 2.407203 1.541982 0.000000 6.710794 2.418135 1.496751 2.788641 1.541183 2.591880 3.263621 3.421047 0.000000 4.326738 4.519685 1.394329 1.252176 3.259556 4.057068 5.275739 5.624107 2.465159 0.000000 2.923939 5.911759 2.393682 2.476369 4.545214 4.996611 6.287332 6.878661 3.793915 1.524652 0.000000 2.027540 6.941886 3.742628 2.836205 5.637343 6.240746 7.604409 8.045328 4.980522 2.516780 1.531072 0.000000 6.988779 2.108243 2.781111 2.911519 1.104693 2.221460 3.355332 3.194249 2.175113 3.056465 4.340836 5.194245 0.000000 7.954947 2.942931 3.859511 4.946092 2.186976 1.104897 2.193870 2.823538 3.490233 4.591167 5.443126 6.546619 2.400984 0.000000 7.008391 3.351606 2.672525 4.471813 2.208599 1.103125 2.229500 3.385280 2.699646 3.726509 4.388313 5.740525 2.810200 1.789874 0.000000 9.052412 2.885203 3.976135 5.830815 2.857643 2.200646 1.105131 2.192061 3.156040 5.279121 6.235019 7.641364 3.920492 3.093565 2.474429 0.000000 9.756345 3.368228 5.038115 6.662943 3.400123 2.222969 1.102945 2.212266 4.323629 6.183106 7.075163 8.401078 4.200091 2.458302 2.752589 1.787701 0.000000 10.495465 2.100362 5.269772 6.382837 3.259555 3.371363 2.231944 1.103051 3.929024 6.303879 7.597448 8.789379 4.094689 3.897860 4.237245 2.452872 2.793739 0.000000 10.274599 2.122849 5.430105 6.284307 3.020319 2.870489 2.202033 1.108514 4.280503 6.276762 7.513919 8.593867 3.508093 2.858803 3.934109 3.092260 2.451176 1.804091 0.000000 6.870225 2.643751 2.134683 2.468395 2.179908 3.533668 4.116775 3.914818 1.102800 2.592497 4.056168 5.001505 2.493084 4.326058 3.766531 4.028562 5.206727 4.283839 4.729253 0.000000 7.327661 2.711436 2.065528 3.775068 2.196455 2.810802 3.013727 3.342825 1.101188 3.286953 4.425842 5.737567 3.100305 3.869803 2.818479 2.549016 4.057808 3.622256 4.361267 1.813396 0.000000 3.079819 6.000509 2.640603 3.171897 4.540164 4.661225 6.025376 6.791734 4.064415 2.152196 1.105406 2.186155 4.347971 4.980241 3.928902 6.049726 6.678397 7.598589 7.350408 4.564563 4.653244 0.000000 3.083199 6.354991 2.616671 3.184243 5.050223 5.442046 6.570371 7.252333 4.042808 2.152152 1.104967 2.187041 5.051713 6.039820 4.729393 6.332191 7.367435 7.864691 8.001218 4.319330 4.434078 1.766371 0.000000 2.551769 7.193100 4.098181 2.860455 6.018014 6.821589 8.096312 8.402683 5.189875 2.825595 2.202155 1.098569 5.594472 7.216012 6.399888 8.068305 8.976038 9.056275 9.004313 4.993523 5.925938 3.115662 2.554850 0.000000 2.552128 6.872311 4.111969 2.842697 5.585343 6.202007 7.649660 7.997639 5.204304 2.823370 2.202703 1.098655 4.951864 6.335594 5.820309 7.842198 8.406487 8.818536 8.416627 5.207872 6.092505 2.555847 3.116661 1.800678 0.000000 2.4088626 0.1671963 0.1614251 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4753 NPrTT= 23496 LenC2= 4427 LenP2D= 14997. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 3.15D-03 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -550.783746988887 -550.697398580610 0.086348408277 -550.894642081501 -0.197243500890 -550.907549368786 -0.012907287285 -551.009077667497 -0.101528298711 -551.015222103936 -0.006144436439 -551.015604704256 -0.000382600320 -551.015674581941 -0.000069877685 -551.015679248861 -0.000004666919 -551.015679792988 -0.000000544127 -551.015679829427 -0.000000036439 -551.015679834750 -0.000000005323 -551.015679834989 -0.000000000239 -551.015679834999 -0.000000000010 -551.015679835 14 5.395126174724e+02 -2.654427284638e+03 8.777982446189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876894. IVT= 85191 IEndB= 85191 NGot= 402653184 MDV= 343397113 LenX= 343397113 LenY= 343375063 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.21000990e+00 6.56636940e-01 -5.33044764e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000005174 0.000040049 -0.000037619 0.000237971 0.000406961 0.000214722 0.002539436 -0.002119761 0.001159430 -0.003085127 0.013751537 -0.013025020 -0.000016737 -0.000117565 -0.000166943 -0.000044133 -0.000093132 -0.000052033 -0.000067123 -0.000134922 -0.000044157 -0.000050027 -0.000042870 -0.000079697 -0.000114244 -0.000160149 0.000306073 0.000843687 -0.010602331 0.010675712 -0.000177672 -0.000867558 0.000945245 0.000108500 -0.000114772 0.000102465 0.000013084 0.000041183 0.000006587 -0.000015851 -0.000072740 0.000148547 -0.000046806 -0.000062653 -0.000168204 0.000288563 0.000042284 0.000203805 -0.000121436 0.000338392 -0.000078254 -0.000290920 -0.000034695 0.000012318 0.000148608 -0.000231872 -0.000102868 0.000094855 -0.000033668 -0.000076670 0.000003227 0.000048615 0.000029634 -0.000084984 -0.000093837 -0.000028958 -0.000075340 0.000061683 0.000074909 -0.000050667 -0.000003410 -0.000042122 -0.000031689 0.000055229 0.000023098 0.013751537 0.002852878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -551.017854497152 -551.018100451449 -0.000245954297 -551.018100705044 -0.000000253595 -551.018101158015 -0.000000452971 -551.018102191650 -0.000001033635 -551.018102615374 -0.000000423724 -551.018102620780 -0.000000005407 -551.018102621154 -0.000000000373 -551.018102621160 -0.000000000007 -551.018102621160 0.000000000000 -551.018102621 10 5.395649155549e+02 -2.653670250561e+03 8.774063100225e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876894. IVT= 85191 IEndB= 85191 NGot= 402653184 MDV= 343397113 LenX= 343397113 LenY= 343375063 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818664 -18.775682 -18.764521 -10.044715 -9.961677 -9.959609 -9.958647 -9.947156 -9.936804 -9.912733 -9.911045 -1.020484 -0.945622 -0.934778 -0.768391 -0.728065 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2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21354 0.76834 1.15880 1.32173 1.17367 0.38935 0.52723 0.39537 0.02513 0.02529 0.02366 1.13244 0.85932 0.94980 0.91397 0.92094 1.34000 1.13084 0.16760 0.47273 0.38404 1.13241 0.85928 0.95065 0.89916 0.99759 1.21723 1.19954 0.17475 0.41740 0.41009 1.13254 0.85914 0.97708 0.85800 1.28287 1.03400 1.05723 0.43951 0.30605 0.29004 1.17449 0.81406 0.74966 0.53751 0.80970 0.91917 0.80642 0.02137 0.16630 0.03904 1.17429 0.81424 0.72649 0.63352 0.86164 0.92160 0.88371 0.10109 0.20490 0.13715 1.17430 0.81428 0.72767 0.61730 0.87067 0.91001 0.88307 0.14776 0.18010 0.14870 1.17446 0.81422 0.74829 0.60286 0.76902 0.93794 0.86445 0.07495 0.18340 0.12394 1.17447 0.81404 0.75444 0.62270 0.76176 0.93616 0.87524 0.09319 0.16520 0.15963 1.17467 0.81401 0.81006 0.23449 0.82724 0.77407 0.82579 0.05700 0.11269 0.09883 1.17423 0.81417 0.72765 0.64088 0.84687 0.93282 0.91411 0.05580 0.17314 0.17834 1.17445 0.81420 0.72935 0.80150 0.79556 0.93648 0.85268 0.11514 0.23103 0.20381 0.51775 0.22334 0.51401 0.25789 0.51069 0.24493 0.51440 0.25928 0.51211 0.25097 0.51655 0.25896 0.51562 0.28151 0.50826 0.22934 0.51494 0.25210 0.50399 0.22710 0.50381 0.22299 0.50932 0.19507 0.50931 0.19576 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O O O C C C C C C C C H H H H H H H H H H H H H -0.022122 -0.271678 -0.258098 -0.236474 -0.037714 -0.458646 -0.473870 -0.293522 -0.356824 0.271158 -0.458012 -0.654190 0.258918 0.228101 0.244374 0.226318 0.236915 0.224484 0.202868 0.262402 0.232962 0.268912 0.273203 0.295611 0.294922 0.00000 -1.31363943e+00 4.31568131e-01 -6.80259553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3389 1.0969 -1.7290 3.9168 -84.9660 -81.8975 -87.6774 -1.9560 8.0707 5.9130 -0.1190 2.9495 -2.8304 -1.9560 8.0707 5.9130 -239.0400 -24.6047 26.4818 -40.9413 -10.2888 26.6639 -41.7650 0.0813 8.5561 -3.3555 -5669.7221 -286.7221 -655.8724 -270.4635 626.3071 -248.3028 82.4976 497.5444 85.2471 -955.5454 -1059.9461 -162.4583 53.6978 164.1642 -83.0686 0 -551.0181026 3.705E-9 6.009E-5 -0.0885048,2.1928601,-2.1043553,-1.4542185,6.0004037,4.3961371 C01 [X(C8H13Br1O3)] -1.3136394 0.4315681 -0.6802596 @ 0.000013636 -0.000017149 0.000007280 -0.000201667 0.000127042 -0.000027739 -0.000200389 0.000073766 -0.000078079 -0.000016839 0.000010299 0.000089038 0.000098217 0.000098691 -0.000002483 -0.000028879 -0.000033291 -0.000004176 0.000056533 0.000004035 -0.000013989 0.000203607 -0.000089754 0.000079586 -0.000005806 -0.000052306 0.000015503 0.000121443 -0.000164175 -0.000015207 0.000056474 0.000064481 -0.000080839 -0.000017502 0.000004319 0.000021791 0.000029644 -0.000008875 -0.000013882 0.000009753 -0.000019365 0.000003997 -0.000001873 -0.000011452 -0.000011890 -0.000013094 0.000010527 -0.000017101 -0.000000545 -0.000004484 -0.000021816 -0.000014750 0.000015024 -0.000013852 -0.000026450 0.000000610 -0.000012476 -0.000047547 -0.000017572 0.000017463 0.000001414 0.000044022 -0.000008383 -0.000017200 -0.000022613 0.000033838 -0.000002240 -0.000006645 0.000017115 -0.000002202 0.000002444 0.000016687 0.000006262 -0.000007578 0.000019616 223.98779999999988 AuxInfo=1/0/N:7,6,11,12,8,9,5,10,1,4,2,3/CRV:8.3,10.1/rA:25BrOOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s7;s3s5;s3s4;s10;s1s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000221879 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H13BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.98779999999988 0 1 AuxInfo=1/0/N:7,6,11,12,8,9,5,10,1,4,2,3/CRV:8.3,10.1/rA:25BrOOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s7;s3s5;s3s4;s10;s1s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19562.inp" -scrdir="/scratch/" chk=000221879-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 000221879 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 79 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000491 0.000107 0.089148 0.034354 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.817156e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 685.6809393922 147 335 147 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.98779999999988 AuxInfo=1/0/N:7,6,11,12,8,9,5,10,1,4,2,3/CRV:8.3,10.1/rA:25BrOOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s7;s3s5;s3s4;s10;s1s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.754266 0.000000 5.312889 3.764900 0.000000 4.847000 4.417369 2.337500 0.000000 7.367143 1.489455 2.502190 3.391532 0.000000 7.700777 2.429862 3.084825 4.522513 1.546563 0.000000 9.073829 2.419533 4.118708 5.705309 2.429554 1.551925 0.000000 9.726573 1.489436 4.649450 5.726330 2.420546 2.407203 1.541982 0.000000 6.710795 2.418135 1.496751 2.788642 1.541182 2.591879 3.263621 3.421046 0.000000 4.326739 4.519685 1.394329 1.252176 3.259556 4.057067 5.275739 5.624107 2.465160 0.000000 2.923939 5.911759 2.393683 2.476369 4.545214 4.996611 6.287332 6.878661 3.793916 1.524652 0.000000 2.027541 6.941885 3.742628 2.836204 5.637343 6.240746 7.604409 8.045327 4.980522 2.516780 1.531071 0.000000 6.988780 2.108242 2.781111 2.911519 1.104693 2.221459 3.355332 3.194249 2.175113 3.056465 4.340836 5.194245 0.000000 7.954948 2.942932 3.859511 4.946091 2.186975 1.104898 2.193870 2.823538 3.490233 4.591167 5.443127 6.546619 2.400983 0.000000 7.008391 3.351606 2.672525 4.471813 2.208600 1.103125 2.229500 3.385281 2.699645 3.726509 4.388314 5.740525 2.810200 1.789875 0.000000 9.052412 2.885203 3.976134 5.830815 2.857643 2.200645 1.105130 2.192060 3.156039 5.279121 6.235020 7.641363 3.920492 3.093565 2.474429 0.000000 9.756345 3.368229 5.038115 6.662943 3.400123 2.222969 1.102945 2.212266 4.323628 6.183106 7.075163 8.401078 4.200090 2.458302 2.752589 1.787701 0.000000 10.495465 2.100362 5.269771 6.382836 3.259554 3.371363 2.231944 1.103050 3.929023 6.303878 7.597448 8.789378 4.094688 3.897859 4.237245 2.452871 2.793739 0.000000 10.274599 2.122850 5.430104 6.284308 3.020320 2.870490 2.202033 1.108515 4.280503 6.276763 7.513919 8.593867 3.508093 2.858803 3.934110 3.092260 2.451176 1.804090 0.000000 6.870226 2.643752 2.134683 2.468395 2.179909 3.533669 4.116775 3.914818 1.102801 2.592497 4.056168 5.001505 2.493085 4.326058 3.766532 4.028562 5.206727 4.283839 4.729253 0.000000 7.327661 2.711436 2.065528 3.775068 2.196455 2.810801 3.013727 3.342824 1.101187 3.286953 4.425842 5.737566 3.100304 3.869803 2.818479 2.549015 4.057807 3.622255 4.361267 1.813396 0.000000 3.079818 6.000509 2.640603 3.171897 4.540164 4.661225 6.025377 6.791734 4.064416 2.152196 1.105406 2.186154 4.347971 4.980241 3.928903 6.049726 6.678398 7.598589 7.350409 4.564563 4.653244 0.000000 3.083200 6.354990 2.616671 3.184242 5.050222 5.442046 6.570371 7.252332 4.042808 2.152151 1.104966 2.187041 5.051713 6.039820 4.729392 6.332190 7.367435 7.864690 8.001218 4.319329 4.434078 1.766371 0.000000 2.551769 7.193099 4.098181 2.860455 6.018013 6.821588 8.096312 8.402682 5.189876 2.825594 2.202154 1.098569 5.594473 7.216012 6.399887 8.068304 8.976038 9.056274 9.004313 4.993522 5.925938 3.115661 2.554850 0.000000 2.552129 6.872311 4.111969 2.842697 5.585343 6.202007 7.649660 7.997638 5.204305 2.823369 2.202703 1.098655 4.951864 6.335594 5.820309 7.842198 8.406487 8.818536 8.416627 5.207872 6.092505 2.555848 3.116661 1.800678 0.000000 C8H13BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.98779999999988 AuxInfo=1/0/N:7,6,11,12,8,9,5,10,1,4,2,3/CRV:8.3,10.1/rA:25BrOOO1CCCCCC3CCHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s7;s3s5;s3s4;s10;s1s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.4088625 0.1671963 0.1614251 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= 4753 NPrTT= 23496 LenC2= 4427 LenP2D= 14997. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 3.15D-03 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -550.786911021600 -550.715050661794 0.071860359806 -550.911125611672 -0.196074949878 -550.858366472359 0.052759139313 -550.993773995640 -0.135407523281 -551.017682687939 -0.023908692299 -551.017912531122 -0.000229843183 -551.018062925520 -0.000150394399 -551.018077272439 -0.000014346918 -551.018078082976 -0.000000810537 -551.018078183086 -0.000000100110 -551.018078197919 -0.000000014833 -551.018078198352 -0.000000000432 -551.018078198398 -0.000000000047 -551.018078198392 0.000000000006 -551.018078198 15 5.395648053227e+02 -2.653670192996e+03 8.774063700826e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=60877138. IVT= 85435 IEndB= 85435 NGot= 939524096 MDV= 880267781 LenX= 880267781 LenY= 880245731 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523695 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=60799255. 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.96D-15 1.28D-09 XBig12= 1.41D+02 5.01D+00. AX will form 78 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.96D-15 1.28D-09 XBig12= 7.00D+01 2.34D+00. 75 vectors produced by pass 2 Test12= 5.96D-15 1.28D-09 XBig12= 1.91D-01 6.83D-02. 75 vectors produced by pass 3 Test12= 5.96D-15 1.28D-09 XBig12= 1.41D-04 1.23D-03. 42 vectors produced by pass 4 Test12= 5.96D-15 1.28D-09 XBig12= 9.42D-09 1.51D-05. 3 vectors produced by pass 5 Test12= 5.96D-15 1.28D-09 XBig12= 9.24D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 5.96D-15 1.28D-09 XBig12= 2.44D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 349 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.095 7.129 92.336 2.114 -4.329 77.558 205.675 19.345 169.445 4.001 -21.006 131.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915.500S 2017-12-11T12:36:05.000+01:00 -18.81868 -18.77568 -18.76450 -10.04472 -9.96168 -9.95961 -9.95864 -9.94715 -9.93681 -9.91274 -9.91105 -1.02049 -0.94562 -0.93477 -0.76839 -0.72807 -0.71552 -0.69612 -0.63982 -0.58832 -0.54741 -0.54016 -0.49884 -0.46960 -0.45702 -0.45241 -0.44338 -0.42461 -0.40419 -0.39613 -0.38152 -0.37800 -0.36856 -0.36154 -0.34126 -0.33515 -0.32253 -0.32132 -0.30792 -0.30187 -0.27438 -0.27151 -0.25135 -0.24529 -0.23958 -0.20632 -0.06014 -0.05807 0.02144 0.03785 0.04051 0.04544 0.07231 0.07737 0.09263 0.09677 0.10239 0.10607 0.11700 0.12214 0.12503 0.13386 0.14973 0.15672 0.16824 0.17767 0.18624 0.18713 0.18909 0.20219 0.20840 0.21838 0.22415 0.23206 0.24630 0.25789 0.26319 0.26353 0.27426 0.28350 0.30090 0.31322 0.32356 0.33802 0.35046 0.35840 0.37002 0.38510 0.39023 0.39463 0.40034 0.42085 0.43664 0.44094 0.45266 0.45558 0.46123 0.47304 0.49314 0.51093 0.53318 0.56269 0.61697 0.65245 0.70602 0.77021 0.79585 0.80819 0.84519 0.85378 0.87907 0.89676 0.90656 0.92175 0.93249 0.96901 0.98207 0.99743 1.01732 1.05864 1.06759 1.08472 1.10320 1.10607 1.12542 1.17073 1.19889 1.22311 1.24720 1.29065 1.35687 1.36371 1.66067 1.70794 1.75407 6.45743 22.36610 22.42831 22.50852 22.51377 22.58274 22.60720 22.62760 22.64825 41.49614 41.52048 41.54286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O O O C C C C C C C C H H H H H H H H H H H H H -0.022093 -0.271688 -0.258116 -0.236450 -0.037711 -0.458868 -0.473880 -0.293564 -0.356608 0.271077 -0.458022 -0.654193 0.258915 0.228151 0.244454 0.226332 0.236922 0.224526 0.202862 0.262385 0.232909 0.268919 0.273205 0.295614 0.294924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O O C C C C C C C C -0.022093 -0.271688 -0.258116 -0.236450 0.221204 0.013737 -0.010627 0.133824 0.138687 0.271077 0.084102 -0.063656 0.00000 1.08680862e+00 -1.05239359e+00 2.91947767e-01 1.55095252e+02 7.12893856e+00 9.23358745e+01 2.11370319e+00 -4.32908647e+00 7.75577659e+01 -8.0645 -3.8263 0.0010 0.0010 0.0011 12.1904 24.1052 27.6678 33.0320 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8263 27.4677 32.9665 43.6973 73.0870 95.2918 113.9966 178.5146 201.8645 252.6136 285.5377 308.8006 407.1554 468.7928 553.1734 585.5673 594.9410 667.2454 687.0673 762.7343 817.1213 821.6727 846.5851 860.8246 891.2447 915.6613 929.6873 961.0751 990.1602 997.3038 1026.3669 1074.8242 1086.8691 1123.0914 1126.9797 1131.3284 1149.1676 1171.4669 1218.6174 1228.9399 1238.4127 1261.9149 1269.8926 1300.4801 1312.6878 1323.9719 1333.1749 1345.2041 1367.0007 1444.2410 1446.8708 1454.7114 1466.2475 1473.8827 1490.8150 1635.4974 2979.9494 3013.2479 3014.2422 3018.1303 3036.0104 3044.2977 3070.0840 3071.1578 3078.2101 3080.3891 3093.9713 3124.7657 3163.9398 5.3289 2.3617 3.8774 5.5936 3.5639 3.8996 5.2946 5.5768 3.1055 2.8635 4.1511 4.6786 2.0377 6.0905 2.7983 2.0340 5.6297 4.3598 5.4183 1.2576 2.3307 3.1562 3.8901 2.4863 1.7318 2.6267 5.8551 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