Gaussian 09 GINC-KIMIK2101 CBGUSER 000146989 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 225.98379999999992 0 1 AuxInfo=1/0/N:12,9,11,7,6,10,8,1,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:24BrOO1O1NCCC3CC3CCHHHHHHHHHHHH/rB:;;;;s1;s5;s3s5s6;s6;s2s4s7;s2;s11;s6;s7;s7;s5;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21543.inp" -scrdir="/scratch/" chk=000146989.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 000146989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12 6 10 11 8 10 7 8 16 8 9 13 10 14 15 17 18 19 12 20 21 22 23 24 1.9532 1.3615 1.4315 1.2294 1.2267 1.4452 1.3875 1.0158 1.5167 1.5168 1.0939 1.5106 1.094 1.0936 1.0954 1.0955 1.0961 1.5138 1.0956 1.0957 1.0935 1.095 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 1 1 1 8 8 9 5 5 5 10 10 14 3 3 5 6 6 6 17 17 18 2 2 4 2 2 2 12 12 20 11 11 11 22 22 23 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 16 16 8 9 13 9 13 13 10 14 15 14 15 15 5 6 6 17 18 19 18 19 19 4 7 7 12 20 21 20 21 21 22 23 24 23 24 24 115.7441 123.2519 117.5134 119.2032 105.3595 109.0574 106.9508 112.8457 111.3425 110.9382 113.2111 109.1184 107.19 108.4863 108.5903 110.2313 125.0221 122.5444 112.43 110.4775 111.1042 112.1104 107.9393 107.4176 107.6095 125.4194 112.4233 122.1573 109.0047 109.4839 109.4333 109.7559 109.7283 109.4202 110.95 110.6338 110.5792 108.8653 108.7922 106.9072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 8 8 8 16 16 16 7 7 16 16 1 1 9 9 13 13 1 1 1 8 8 8 13 13 13 5 5 14 14 15 15 2 2 2 20 20 20 21 21 21 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 4 7 12 20 21 10 14 15 10 14 15 3 6 3 6 3 5 3 5 3 5 17 18 19 17 18 19 17 18 19 2 4 2 4 2 4 22 23 24 22 23 24 22 23 24 -0.0048 179.9537 -179.9977 -59.9268 59.9954 -89.9943 30.9225 150.2859 87.9432 -151.14 -31.7765 -0.0131 179.3196 -177.9175 1.4152 94.4203 -84.9314 -24.4716 156.1767 -149.989 30.6593 -178.2496 61.9782 -58.474 -61.53 178.6978 58.2457 64.2056 -55.5666 -176.0187 -0.3627 179.5974 -121.6363 58.3238 118.5521 -61.4878 -179.4343 -58.4948 59.7551 60.6628 -178.3978 -60.1479 -59.6097 61.3297 179.5796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 4560 NPrTT= 22639 LenC2= 4305 LenP2D= 14633. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 3.35D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00123 0.00319 0.00456 0.00579 0.00930 0.01054 0.01854 0.02200 0.03386 0.04228 0.04493 0.05232 0.05397 0.05478 0.05644 0.05664 0.05837 0.05844 0.05932 0.06550 0.10434 0.10578 0.11053 0.13574 0.13849 0.15236 0.15699 0.15913 0.16003 0.16004 0.16125 0.16248 0.16504 0.19100 0.21937 0.22395 0.22964 0.23658 0.23851 0.25113 0.25546 0.27039 0.28497 0.30538 0.31003 0.33570 0.34082 0.34154 0.34182 0.34222 0.34243 0.34259 0.34327 0.34396 0.34420 0.34571 0.34958 0.35065 0.39278 0.41755 0.45172 0.47373 0.50674 0.86016 0.92191 RFO step: Lambda=-5.96335726D-09. 1 2 0.00079163 0.00000042 0.00000023 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.90535 2.63292 2.83430 2.40755 2.36049 2.76725 2.58135 1.93658 2.90808 2.90148 2.08215 2.87769 2.09236 2.09265 2.08874 2.08242 2.08444 2.88018 2.08726 2.08715 2.08834 2.08508 2.08508 2.03563 2.10089 2.06374 2.11806 1.99148 1.90071 1.78833 1.95343 1.88174 1.94183 1.97340 1.93478 1.93291 1.88841 1.88928 1.83938 2.15123 2.03896 2.09280 1.88857 1.93393 1.94319 1.90254 1.89664 1.89824 2.16428 1.95115 2.16775 1.86525 1.88211 1.88217 1.96930 1.96935 1.89175 1.91203 1.93853 1.93852 1.88975 1.88953 1.89414 0.00349 -3.13745 3.13679 -1.02458 1.01490 3.11542 -1.04370 0.99159 0.00723 2.13129 -2.11660 0.00573 3.12508 3.11286 -0.05097 -2.99102 0.17142 1.12380 -1.99695 -1.01728 2.14516 3.11755 1.03264 -1.08245 -0.94742 -3.03233 1.13577 1.15911 -0.92580 -3.04089 -0.00891 3.13333 -2.15885 0.98339 2.13928 -1.00167 3.13957 -1.05681 1.05304 1.07382 -3.12255 -1.01271 -1.07778 1.00903 3.11888 0.00000 -0.00002 0.00000 -0.00002 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00010 0.00002 -0.00004 0.00004 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00005 -0.00002 0.00001 0.00005 -0.00001 0.00004 -0.00004 -0.00006 0.00004 0.00004 0.00003 0.00008 -0.00011 0.00003 0.00003 -0.00002 0.00000 -0.00006 0.00001 0.00002 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00006 -0.00017 -0.00018 -0.00020 -0.00092 -0.00098 -0.00093 -0.00053 -0.00059 -0.00054 0.00016 0.00010 -0.00024 -0.00031 0.00011 0.00017 0.00011 0.00017 0.00005 0.00011 -0.00016 -0.00019 -0.00022 -0.00017 -0.00020 -0.00023 -0.00013 -0.00017 -0.00019 0.00013 0.00002 0.00013 0.00002 0.00009 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00005 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00023 0.00025 0.00024 -0.00029 -0.00032 -0.00032 -0.00028 -0.00031 -0.00031 -0.00003 0.00009 -0.00004 0.00008 -0.00009 -0.00020 -0.00010 -0.00022 -0.00011 -0.00022 0.00008 0.00009 0.00008 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 -0.00009 -0.00011 -0.00012 -0.00014 -0.00009 -0.00011 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00011 0.00004 -0.00004 0.00005 0.00001 0.00003 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00006 -0.00001 0.00009 -0.00006 -0.00011 0.00006 0.00003 0.00001 0.00007 -0.00008 0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00009 0.00006 0.00008 0.00004 -0.00122 -0.00130 -0.00125 -0.00082 -0.00090 -0.00085 0.00013 0.00019 -0.00028 -0.00023 0.00002 -0.00003 0.00001 -0.00005 -0.00006 -0.00011 -0.00008 -0.00010 -0.00014 -0.00009 -0.00012 -0.00016 -0.00005 -0.00008 -0.00011 0.00004 -0.00009 0.00001 -0.00011 0.00001 -0.00012 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 3.90537 2.63281 2.83434 2.40750 2.36054 2.76726 2.58138 1.93659 2.90812 2.90145 2.08215 2.87770 2.09236 2.09264 2.08875 2.08241 2.08445 2.88016 2.08726 2.08715 2.08835 2.08508 2.08508 2.03566 2.10092 2.06372 2.11804 1.99147 1.90075 1.78827 1.95340 1.88176 1.94189 1.97339 1.93487 1.93285 1.88830 1.88934 1.83941 2.15124 2.03903 2.09272 1.88857 1.93396 1.94317 1.90255 1.89660 1.89827 2.16431 1.95116 2.16771 1.86524 1.88210 1.88214 1.96933 1.96938 1.89174 1.91203 1.93853 1.93851 1.88975 1.88952 1.89417 0.00353 -3.13754 3.13685 -1.02450 1.01494 3.11420 -1.04500 0.99034 0.00641 2.13039 -2.11745 0.00586 3.12526 3.11258 -0.05120 -2.99100 0.17139 1.12381 -1.99699 -1.01733 2.14505 3.11747 1.03253 -1.08259 -0.94751 -3.03245 1.13561 1.15906 -0.92588 -3.04101 -0.00887 3.13324 -2.15884 0.98328 2.13928 -1.00179 3.13957 -1.05681 1.05306 1.07383 -3.12255 -1.01268 -1.07779 1.00901 3.11888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.003163 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175083e-08 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12 6 10 11 8 10 7 8 16 8 9 13 10 14 15 17 18 19 12 20 21 22 23 24 2.0666 1.3933 1.4998 1.274 1.2491 1.4644 1.366 1.0248 1.5389 1.5354 1.1018 1.5228 1.1072 1.1074 1.1053 1.102 1.103 1.5241 1.1045 1.1045 1.1051 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 7 7 8 1 1 1 8 8 9 5 5 5 10 10 14 3 3 5 6 6 6 17 17 18 2 2 4 2 2 2 12 12 20 11 11 11 22 22 23 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 16 16 8 9 13 9 13 13 10 14 15 14 15 15 5 6 6 17 18 19 18 19 19 4 7 7 12 20 21 20 21 21 22 23 24 23 24 24 116.633 120.3722 118.2433 121.356 114.1036 108.9028 102.4639 111.9231 107.8157 111.2587 113.0673 110.8548 110.7478 108.1977 108.2478 105.3886 123.2562 116.8237 119.9086 108.2072 110.8062 111.3369 109.0076 108.6692 108.7614 124.0043 111.7928 124.2029 106.8709 107.8371 107.8403 112.8327 112.8352 108.3895 109.5515 111.0698 111.069 108.2746 108.2619 108.5264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 8 8 8 16 16 16 7 7 16 16 1 1 9 9 13 13 1 1 1 8 8 8 13 13 13 5 5 14 14 15 15 2 2 2 20 20 20 21 21 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 4 7 12 20 21 10 14 15 10 14 15 3 6 3 6 3 5 3 5 3 5 17 18 19 17 18 19 17 18 19 2 4 2 4 2 4 22 23 24 22 23 24 22 23 0.2002 -179.7629 179.725 -58.704 58.1493 178.5004 -59.7998 56.8141 0.4142 122.114 -121.272 0.3283 179.0538 178.3539 -2.9206 -171.3726 9.8217 64.3891 -114.4166 -58.2857 122.9086 178.6224 59.1658 -62.0201 -54.2829 -173.7395 65.0746 66.4121 -53.0446 -174.2304 -0.5105 179.5265 -123.693 56.344 122.5715 -57.3915 179.884 -60.5506 60.3348 61.5254 -178.9091 -58.0237 -61.7522 57.8133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.98379999999992 AuxInfo=1/0/N:12,9,11,7,6,10,8,1,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:24BrOO1O1NCCC3CC3CCHHHHHHHHHHHH/rB:;;;;s1;s5;s3s5s6;s6;s2s4s7;s2;s11;s6;s7;s7;s5;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.877699 0.000000 3.491016 3.585972 0.000000 6.001676 2.300939 4.518942 0.000000 3.366983 2.600489 2.322574 3.615450 0.000000 1.953208 4.174736 2.411990 5.785789 2.414806 0.000000 4.610258 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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 N 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 1.21332 0.76753 1.32167 0.97529 1.36582 0.49708 0.19569 0.53525 0.03984 0.02837 0.03418 1.13232 0.85932 0.95111 0.86998 1.18578 1.02582 1.24228 0.35738 0.15094 0.44368 1.13246 0.85923 0.97328 0.84118 1.24228 1.09970 1.06013 0.41997 0.37133 0.20984 1.13249 0.85919 0.97483 0.84688 1.10908 1.25859 1.02772 0.25173 0.40668 0.35930 1.15913 0.83118 0.82394 0.69010 1.01765 1.11846 0.98904 0.20492 0.34281 0.16052 1.17442 0.81397 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-123.5534 27.0559 12.6872 33.4142 -647.6991 -449.4564 -242.7539 28.3781 14.1150 -21.9185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.98379999999992 AuxInfo=1/0/N:12,9,11,7,6,10,8,1,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:24BrOO1O1NCCC3CC3CCHHHHHHHHHHHH/rB:;;;;s1;s5;s3s5s6;s6;s2s4s7;s2;s11;s6;s7;s7;s5;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.468980 0.000000 4.223813 4.853569 0.000000 6.422858 2.334128 5.228370 0.000000 3.153848 2.614400 2.323307 3.674090 0.000000 2.066624 4.848944 2.400146 6.189861 2.516030 0.000000 4.589208 2.415690 2.812038 2.453112 1.464367 3.873492 0.000000 3.039195 3.974919 1.274018 4.875956 1.365992 1.538888 2.456233 0.000000 2.946913 5.834208 3.023512 7.094543 3.553510 1.535395 4.789530 2.547542 0.000000 5.176452 1.393282 4.315300 1.249118 2.492141 4.999885 1.522810 3.771588 5.946774 0.000000 5.556202 1.499847 6.350612 2.781001 4.108999 6.243065 3.809234 5.463793 7.199670 2.462580 0.000000 5.208908 2.428855 7.016599 4.266510 4.694129 6.372679 4.828360 5.945178 7.295649 3.728220 1.524124 0.000000 2.543194 5.556156 2.673197 6.817708 3.223481 1.101824 4.483513 2.149359 2.190487 5.658896 6.941450 7.059849 0.000000 5.203213 3.159450 2.821428 2.752811 2.127148 4.229483 1.107228 2.780500 4.829140 2.144301 4.455084 5.533555 4.925204 0.000000 5.114952 3.153031 2.785902 2.759724 2.125936 4.224271 1.107384 2.759379 5.272401 2.145071 4.448171 5.521480 4.589082 1.761531 0.000000 2.596792 2.149937 3.242504 3.843395 1.024797 2.706311 2.148226 2.091170 3.772342 2.594285 3.543146 3.861750 3.463825 2.893220 2.888116 0.000000 3.941262 6.374655 2.697634 7.314913 3.915786 2.153992 4.937183 2.723776 1.105313 6.254293 7.804414 8.072015 2.548244 4.809115 5.289832 4.379955 0.000000 3.091949 6.655719 3.997518 8.082653 4.487060 2.184895 5.801761 3.504245 1.101969 6.901395 7.960123 7.884311 2.501094 5.908115 6.260905 4.563193 1.797069 0.000000 3.128246 5.521475 3.451334 6.814413 3.531568 2.192388 4.689916 2.857269 1.103039 5.694769 6.807868 6.884830 3.109241 4.609401 5.371822 3.643232 1.794145 1.792461 0.000000 6.260507 2.117644 6.752652 2.724125 4.601509 6.812450 4.121274 5.951729 7.605633 2.713176 1.104531 2.202143 7.605008 4.518605 4.850983 4.144233 8.155096 8.417424 7.087771 0.000000 6.198743 2.117644 6.734464 2.719101 4.602778 6.814429 4.116409 5.942666 7.904135 2.709219 1.104474 2.202130 7.392882 4.847925 4.506166 4.147974 8.454210 8.679616 7.619551 1.791525 0.000000 6.229591 3.399890 8.100410 4.912335 5.779854 7.469072 5.815275 7.045179 8.371476 4.589906 2.161373 1.105104 8.146396 6.484968 6.473866 4.964870 9.160210 8.935635 7.926852 2.550329 2.551782 0.000000 4.727392 2.686655 6.870392 4.685850 4.598973 6.046104 4.919940 5.754292 7.110773 4.007223 2.179344 1.103377 6.598184 5.776479 5.482452 3.711793 7.926020 7.618557 6.848063 3.116395 2.549404 1.789805 0.000000 4.804492 2.684842 6.885312 4.688183 4.594782 6.040427 4.921843 5.760533 6.773989 4.008476 2.179335 1.103379 6.831621 5.500980 5.767186 3.704411 7.602853 7.314958 6.247656 2.550664 3.116333 1.789662 1.791243 0.000000 0.8298907 0.3690410 0.2647021 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4560 NPrTT= 22639 LenC2= 4218 LenP2D= 14216. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 2.58D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 144 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -566.743191902523 -566.538449070619 0.204742831904 -566.928900725197 -0.390451654577 -566.963212359013 -0.034311633817 -567.055394153466 -0.092181794453 -567.064804420769 -0.009410267303 -567.065356416631 -0.000551995862 -567.065399450184 -0.000043033553 -567.065402652509 -0.000003202324 -567.065403584032 -0.000000931523 -567.065403634279 -0.000000050247 -567.065403638439 -0.000000004161 -567.065403639253 -0.000000000814 -567.065403639319 -0.000000000066 -567.065403639334 -0.000000000015 -567.065403639 15 5.563367827847e+02 -2.739595524831e+03 9.070406225020e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57666103. IVT= 83703 IEndB= 83703 NGot= 2818572288 MDV= 2762462181 LenX= 2762462181 LenY= 2762440715 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.48802050e-01 -2.01384094e-01 1.47037276e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008454770 -0.031265359 0.004134483 -0.020424654 0.000421253 0.007902459 0.006096102 0.016574749 -0.044531914 0.035759201 0.012408039 -0.009678974 -0.013474601 0.006735521 -0.000324076 -0.014270475 0.012954893 -0.003458295 -0.010284074 -0.007366188 0.004172212 0.005136316 -0.006501364 0.042032387 -0.006445529 -0.000916600 -0.002362551 -0.019818387 0.005772576 0.004012939 0.021001532 -0.022572957 -0.007981465 -0.009096606 -0.001140587 0.002191931 -0.000536053 -0.000644176 0.006467444 0.000921674 0.005269899 -0.003884278 0.005721380 0.008531720 0.001446939 -0.000735346 -0.004311671 0.002230059 -0.001583104 0.007249638 0.000296719 -0.002989563 -0.003266374 0.003608076 0.003874388 0.000140930 -0.003121772 0.004503675 0.004623013 -0.004596089 0.006914435 0.004453638 0.001728278 0.005651878 -0.003061318 -0.001713984 -0.000532591 -0.002474663 0.006151423 -0.003844368 -0.001614614 -0.004721950 0.044531914 0.011888332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.084333486442 -567.084348598183 -0.000015111742 -567.084348537459 0.000000060725 -567.084348645245 -0.000000107786 -567.084348668242 -0.000000022997 -567.084348669888 -0.000000001646 -567.084348669979 -0.000000000091 -567.084348670011 -0.000000000032 -567.084348670010 0.000000000001 -567.084348670 9 5.555969488911e+02 -2.680596717698e+03 8.777933708402e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57666103. IVT= 83703 IEndB= 83703 NGot= 2818572288 MDV= 2762462181 LenX= 2762462181 LenY= 2762440715 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= 10585 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 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 -18.827722 -18.778661 -18.748945 -14.043405 -10.050740 -10.018232 -9.979017 -9.973996 -9.966739 -9.909198 -9.908856 -1.028006 -0.962988 -0.950810 -0.864036 -0.768044 -0.727551 -0.695582 -0.684723 -0.602323 -0.591222 -0.547248 -0.528457 -0.498788 -0.461866 -0.447210 -0.434086 -0.422706 -0.415685 -0.413203 -0.387608 -0.371216 -0.368514 -0.367354 -0.361798 -0.341138 -0.336249 -0.325950 -0.322380 -0.318804 -0.277591 -0.262429 -0.253559 -0.247493 -0.233098 -0.218347 -0.070467 -0.063322 -0.037947 0.023625 0.028644 0.036183 0.048336 0.075508 0.083016 0.098234 0.104315 0.113538 0.120847 0.130206 0.149865 0.151346 0.157763 0.160544 0.165352 0.173529 0.177065 0.178623 0.183777 0.189306 0.193494 0.229547 0.237696 0.248415 0.255025 0.260437 0.266640 0.272078 0.285669 0.288587 0.293872 0.312286 0.327846 0.337300 0.350304 0.376434 0.391886 0.398235 0.408501 0.423541 0.450593 0.453811 0.465313 0.479057 0.480713 0.491571 0.509670 0.528030 0.580202 0.590701 0.605266 0.666356 0.700793 0.722943 0.756750 0.765498 0.772945 0.833811 0.841210 0.845394 0.857177 0.871179 0.905563 0.936603 0.965440 0.973441 0.980084 1.046713 1.048932 1.065468 1.068987 1.076296 1.085374 1.106487 1.129867 1.167490 1.240894 1.270762 1.309120 1.446743 1.641207 1.671183 1.690182 6.846436 22.365377 22.397573 22.470926 22.557317 22.575131 22.605796 22.609291 31.473913 41.480352 41.519446 41.542305 29.115902 29.117010 29.117737 22.044936 15.956968 15.957432 15.958881 15.959916 15.956767 15.956590 15.956443 2.483336 2.426454 2.814172 2.143874 0.975423 1.574669 1.238493 1.446425 1.571077 1.524855 1.549437 1.768874 1.452862 1.159302 1.392708 1.109207 1.475787 1.967668 1.374010 1.255433 1.546864 1.496569 1.620078 1.429815 1.396265 1.337266 1.300580 2.041433 1.336268 2.218966 0.837470 0.794003 2.446930 1.959404 2.233913 1.447795 2.268947 2.116128 1.430131 0.839278 0.513369 0.686800 1.548211 1.160938 1.099763 1.124437 1.359613 1.586776 1.677178 1.148644 1.280686 1.218956 1.295375 1.239811 1.199345 1.286397 1.253064 1.410771 1.673237 1.564457 1.444499 1.082197 2.072738 1.367826 1.448881 1.327013 1.472735 1.338083 1.773359 1.603354 1.363559 1.834301 1.733246 1.456863 1.823350 1.756409 2.526042 2.475111 2.838015 1.321723 2.512773 2.134714 1.765481 2.393628 1.808742 2.549532 1.874791 2.070186 2.204240 2.315762 2.175611 2.675780 2.468371 2.484182 2.602655 2.525289 2.796168 2.800556 2.835437 3.019781 2.868269 2.964455 2.860802 3.103224 2.851169 2.796991 2.693722 2.487526 2.527780 2.646815 2.697669 2.618674 2.580985 2.681764 2.762181 2.862340 2.954820 3.212612 3.505293 5.073609 5.148983 5.300664 3.232897 57.403740 57.409320 57.403831 57.396657 57.386137 57.382940 57.378239 80.073760 105.849247 105.842557 105.844912 5.555969488911D+02 PT2391.900S 2017-07-20T11:14:11.000+02:00 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 Br O O O N C C C C C C C H H H H H H H H H H H H 0.025954 -0.218620 -0.209400 -0.226499 -0.337753 -0.629629 -0.498995 0.325769 -0.642328 0.281509 -0.228812 -0.680813 0.293839 0.287030 0.250266 0.321267 0.233202 0.238941 0.273616 0.232135 0.222766 0.214734 0.228108 0.243712 0.00000 -10.01823 -9.97902 -9.97400 -9.96674 -9.90920 -9.90886 -1.02801 -0.96299 -0.95081 -0.86404 -0.76804 -0.72755 -0.69558 -0.68472 -0.60232 -0.59122 -0.54725 -0.52846 -0.49879 -0.46187 -0.44721 -0.43409 -0.42271 -0.41569 -0.41320 -0.38761 -0.37122 -0.36851 -0.36735 -0.36180 -0.34114 -0.33625 -0.32595 -0.32238 -0.31880 -0.27759 -0.26243 -0.25356 -0.24749 -0.23310 -0.21835 -0.07047 -0.06332 -0.03795 0.02363 0.02864 0.03618 0.04834 0.07551 0.08302 0.09823 0.10431 0.11354 0.12085 0.13021 0.14986 0.15135 0.15776 0.16054 0.16535 0.17353 0.17707 0.17862 0.18378 0.18931 0.19349 0.22955 0.23770 0.24841 0.25503 0.26044 0.26664 0.27208 0.28567 0.28859 0.29387 0.31229 0.32785 0.33730 0.35030 0.37643 0.39189 0.39823 0.40850 0.42354 0.45059 0.45381 0.46531 0.47906 0.48071 0.49157 0.50967 0.52803 0.58020 0.59070 0.60527 0.66636 0.70079 0.72294 0.75675 0.76550 0.77295 0.83381 0.84121 0.84539 0.85718 0.87118 0.90556 0.93660 0.96544 0.97344 0.98008 1.04671 1.04893 1.06547 1.06899 1.07630 1.08537 1.10649 1.12987 1.16749 1.24089 1.27076 1.30912 1.44674 1.64121 1.67118 1.69018 6.84644 22.36538 22.39757 22.47093 22.55732 22.57513 22.60580 22.60929 31.47391 41.48035 41.51945 41.54230 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 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 -18.82772 -18.77866 -18.74895 -14.04341 -10.05074 -10.01823 -9.97902 -9.97400 -9.96674 -9.90920 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-0.29848 -0.92345 0.94788 -1.08333 -0.57571 1.39124 -0.63899 -0.36836 0.12176 0.03904 0.13791 0.12924 -0.21843 0.09412 -0.12830 -0.00199 -0.01888 0.07321 -0.03201 -0.01260 0.00067 -0.08944 -0.00349 -0.03777 -0.13304 0.00750 0.00143 -0.00220 -0.00299 0.00043 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 N 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 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 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 N 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 1.21449 0.77014 1.31223 0.99064 1.35375 0.53000 0.25019 0.56172 0.02905 0.02123 0.03288 1.13240 0.85931 0.95024 0.89029 1.13814 1.02964 1.24974 0.36906 0.20191 0.47457 1.13254 0.85917 0.97414 0.86654 1.27608 1.03829 1.05559 0.44027 0.22991 0.39758 1.13255 0.85914 0.97822 0.85749 1.11865 1.23688 1.01765 0.26176 0.39592 0.36919 1.15914 0.83116 0.82749 0.69215 0.96093 1.00179 1.15785 0.09527 0.18328 0.46309 1.17460 0.81391 0.73257 0.80328 0.89002 0.68130 0.94936 0.17400 0.09812 0.20577 1.17424 0.81425 0.73451 0.65871 0.80407 0.88915 0.97758 0.03720 0.11664 0.21803 1.17453 0.81415 0.79140 0.22303 0.87254 0.87090 0.74401 0.04892 -0.01565 0.15629 1.17424 0.81435 0.72846 0.68541 0.88798 0.94700 0.87775 0.15981 0.22311 0.13802 1.17464 0.81397 0.80669 0.24400 0.91169 0.79744 0.72772 0.04765 0.06451 0.16827 1.17446 0.81422 0.75239 0.60071 0.74027 0.85034 0.97939 0.07377 0.04014 0.19296 1.17421 0.81437 0.72548 0.69137 0.92776 0.85797 0.93795 0.20036 0.11243 0.22631 0.50792 0.18425 0.50282 0.22067 0.50219 0.21961 0.47416 0.15826 0.50327 0.23395 0.50884 0.24432 0.50796 0.25088 0.51264 0.25195 0.51258 0.25145 0.50642 0.27549 0.50822 0.25694 0.50827 0.25861 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 Br O O O N C C C C C C C H H H H H H H H H H H H -0.066312 -0.295313 -0.270101 -0.227439 -0.372141 -0.522918 -0.424387 0.319878 -0.636127 0.243414 -0.218652 -0.668212 0.307823 0.276510 0.278195 0.367575 0.262781 0.246833 0.241162 0.235403 0.235972 0.218090 0.234843 0.233123 0.00000 3.90521615e-01 -1.22192446e+00 -2.46663780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9926 -3.1058 -0.6270 3.3203 -78.6508 -89.8394 -79.9771 -7.5989 2.9071 1.0978 4.1716 -7.0170 2.8453 -7.5989 2.9071 1.0978 63.6502 23.4569 -60.3957 63.7396 -26.4615 -19.0461 32.9181 21.3995 -25.5725 3.6424 -2965.8002 -1312.9865 -251.0657 -87.8133 175.8410 45.4896 49.5814 159.3755 66.4249 -815.8539 -550.5550 -257.2746 34.8216 79.7624 8.2170 0 -567.0843487 3.642E-9 9.685E-6 3.1015082,-5.2169518,2.1154435,-5.6495907,2.1613505,0.8161617 C01 [X(C7H12Br1N1O3)] 0.3905216 -1.2219245 -0.2466638 @ 0.000001169 0.000008163 0.000002300 -0.000000059 0.000024110 0.000003943 0.000013676 -0.000016382 -0.000000469 0.000021975 0.000013018 -0.000007287 0.000009731 -0.000003121 0.000002123 -0.000010067 -0.000011032 -0.000002164 -0.000004089 -0.000004725 0.000002596 -0.000017652 0.000036533 -0.000007333 -0.000004218 0.000000321 0.000002557 -0.000021749 -0.000040210 0.000008532 -0.000003339 -0.000012869 -0.000002228 -0.000008654 -0.000002176 0.000001542 0.000004448 -0.000001926 0.000001480 0.000010714 -0.000002396 -0.000004264 -0.000000897 -0.000000230 -0.000001600 -0.000000606 0.000001087 -0.000002513 0.000002668 0.000006139 -0.000002405 0.000002538 0.000007241 -0.000001889 0.000004419 0.000005289 -0.000001511 0.000002696 0.000000131 0.000002414 -0.000000119 -0.000001582 0.000001292 -0.000002129 -0.000004322 0.000002454 -0.000000382 -0.000000730 0.000001386 -0.000000074 -0.000000331 0.000001045 225.98379999999992 AuxInfo=1/0/N:12,9,11,7,6,10,8,1,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:24BrOO1O1NCCC3CC3CCHHHHHHHHHHHH/rB:;;;;s1;s5;s3s5s6;s6;s2s4s7;s2;s11;s6;s7;s7;s5;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000146989 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H12BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.98379999999992 0 1 AuxInfo=1/0/N:12,9,11,7,6,10,8,1,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:24BrOO1O1NCCC3CC3CCHHHHHHHHHHHH/rB:;;;;s1;s5;s3s5s6;s6;s2s4s7;s2;s11;s6;s7;s7;s5;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8738.inp" -scrdir="/scratch/" chk=000146989-Freq.chk nprocshared=8 mem=21GB #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 000146989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000088 0.000026 0.080374 0.027288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.592415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.1220268075 145 331 145 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 24 24 24 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 0 225.98379999999992 AuxInfo=1/0/N:12,9,11,7,6,10,8,1,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:24BrOO1O1NCCC3CC3CCHHHHHHHHHHHH/rB:;;;;s1;s5;s3s5s6;s6;s2s4s7;s2;s11;s6;s7;s7;s5;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.468979 0.000000 4.223812 4.853569 0.000000 6.422859 2.334129 5.228371 0.000000 3.153848 2.614400 2.323307 3.674091 0.000000 2.066623 4.848944 2.400146 6.189861 2.516030 0.000000 4.589208 2.415689 2.812039 2.453112 1.464367 3.873493 0.000000 3.039195 3.974919 1.274018 4.875956 1.365991 1.538889 2.456233 0.000000 2.946913 5.834208 3.023511 7.094543 3.553510 1.535395 4.789530 2.547542 0.000000 5.176452 1.393282 4.315300 1.249118 2.492141 4.999885 1.522810 3.771587 5.946773 0.000000 5.556202 1.499847 6.350612 2.781002 4.108999 6.243065 3.809234 5.463793 7.199669 2.462581 0.000000 5.208908 2.428855 7.016599 4.266511 4.694129 6.372679 4.828360 5.945178 7.295648 3.728221 1.524124 0.000000 2.543194 5.556155 2.673197 6.817708 3.223481 1.101824 4.483513 2.149358 2.190487 5.658895 6.941449 7.059849 0.000000 5.203213 3.159450 2.821428 2.752812 2.127147 4.229483 1.107228 2.780500 4.829139 2.144301 4.455084 5.533555 4.925204 0.000000 5.114952 3.153031 2.785903 2.759724 2.125936 4.224271 1.107384 2.759378 5.272400 2.145071 4.448171 5.521481 4.589081 1.761532 0.000000 2.596792 2.149937 3.242504 3.843395 1.024797 2.706311 2.148226 2.091170 3.772341 2.594285 3.543145 3.861750 3.463825 2.893220 2.888116 0.000000 3.941262 6.374654 2.697633 7.314913 3.915785 2.153992 4.937182 2.723776 1.105313 6.254292 7.804413 8.072015 2.548245 4.809114 5.289831 4.379955 0.000000 3.091949 6.655719 3.997518 8.082654 4.487060 2.184895 5.801761 3.504245 1.101970 6.901395 7.960123 7.884311 2.501095 5.908115 6.260905 4.563193 1.797069 0.000000 3.128246 5.521475 3.451334 6.814413 3.531568 2.192389 4.689917 2.857270 1.103039 5.694769 6.807867 6.884830 3.109242 4.609401 5.371822 3.643232 1.794145 1.792461 0.000000 6.260508 2.117644 6.752653 2.724126 4.601510 6.812451 4.121274 5.951729 7.605633 2.713177 1.104531 2.202143 7.605008 4.518605 4.850984 4.144233 8.155095 8.417425 7.087771 0.000000 6.198743 2.117644 6.734464 2.719101 4.602778 6.814429 4.116408 5.942665 7.904134 2.709219 1.104475 2.202130 7.392882 4.847925 4.506165 4.147974 8.454210 8.679616 7.619551 1.791526 0.000000 6.229591 3.399890 8.100410 4.912335 5.779854 7.469072 5.815274 7.045178 8.371476 4.589906 2.161373 1.105103 8.146395 6.484967 6.473866 4.964869 9.160209 8.935635 7.926851 2.550329 2.551782 0.000000 4.727392 2.686655 6.870392 4.685850 4.598973 6.046103 4.919939 5.754291 7.110773 4.007223 2.179344 1.103377 6.598183 5.776479 5.482452 3.711793 7.926019 7.618557 6.848062 3.116395 2.549404 1.789805 0.000000 4.804492 2.684842 6.885312 4.688183 4.594782 6.040427 4.921842 5.760533 6.773989 4.008476 2.179335 1.103378 6.831621 5.500980 5.767186 3.704410 7.602852 7.314959 6.247656 2.550664 3.116333 1.789662 1.791243 0.000000 C7H12BrNO3 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 0 225.98379999999992 AuxInfo=1/0/N:12,9,11,7,6,10,8,1,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:24BrOO1O1NCCC3CC3CCHHHHHHHHHHHH/rB:;;;;s1;s5;s3s5s6;s6;s2s4s7;s2;s11;s6;s7;s7;s5;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8298907 0.3690410 0.2647021 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= 4560 NPrTT= 22639 LenC2= 4218 LenP2D= 14216. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 2.58D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 144 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -566.770522648470 -566.243006678564 0.527515969906 -566.770439591516 -0.527432912952 -567.052752002106 -0.282312410589 -567.052406742846 0.000345259260 -567.082439390334 -0.030032647488 -567.084087510443 -0.001648120110 -567.084316559011 -0.000229048568 -567.084366232670 -0.000049673659 -567.084385052138 -0.000018819468 -567.084389455752 -0.000004403614 -567.084389708276 -0.000000252523 -567.084389737569 -0.000000029293 -567.084389740400 -0.000000002832 -567.084389740479 -0.000000000079 -567.084389740480 -0.000000000001 -567.084389740 16 5.555968114356e+02 -2.680596182349e+03 8.777929543657e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666343. IVT= 83943 IEndB= 83943 NGot= 2818572288 MDV= 2762461941 LenX= 2762461941 LenY= 2762440475 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571899 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=57589636. 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 6.07D-15 1.33D-09 XBig12= 2.24D+02 6.96D+00. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.07D-15 1.33D-09 XBig12= 1.52D+02 4.05D+00. 72 vectors produced by pass 2 Test12= 6.07D-15 1.33D-09 XBig12= 4.72D-01 8.60D-02. 72 vectors produced by pass 3 Test12= 6.07D-15 1.33D-09 XBig12= 1.82D-04 1.43D-03. 46 vectors produced by pass 4 Test12= 6.07D-15 1.33D-09 XBig12= 1.09D-08 1.57D-05. 5 vectors produced by pass 5 Test12= 6.07D-15 1.33D-09 XBig12= 1.01D-12 1.09D-07. 1 vectors produced by pass 6 Test12= 6.07D-15 1.33D-09 XBig12= 2.09D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.306 5.426 135.860 1.903 0.486 68.829 182.521 11.889 260.061 -0.948 -1.955 105.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602.200S 2017-07-20T11:16:06.000+02:00 -18.82774 -18.77867 -18.74895 -14.04340 -10.05075 -10.01823 -9.97903 -9.97400 -9.96674 -9.90920 -9.90885 -1.02801 -0.96299 -0.95082 -0.86404 -0.76805 -0.72755 -0.69559 -0.68473 -0.60233 -0.59122 -0.54725 -0.52846 -0.49879 -0.46187 -0.44721 -0.43409 -0.42271 -0.41569 -0.41321 -0.38761 -0.37122 -0.36852 -0.36736 -0.36180 -0.34114 -0.33625 -0.32596 -0.32239 -0.31881 -0.27760 -0.26245 -0.25357 -0.24750 -0.23310 -0.21835 -0.07049 -0.06333 -0.03795 0.02360 0.02865 0.03616 0.04832 0.07550 0.08301 0.09823 0.10432 0.11353 0.12084 0.13019 0.14986 0.15135 0.15776 0.16054 0.16535 0.17353 0.17706 0.17862 0.18378 0.18930 0.19349 0.22953 0.23766 0.24841 0.25503 0.26044 0.26661 0.27207 0.28566 0.28860 0.29388 0.31228 0.32785 0.33732 0.35024 0.37641 0.39186 0.39822 0.40849 0.42353 0.45058 0.45381 0.46530 0.47902 0.48069 0.49152 0.50966 0.52800 0.58022 0.59071 0.60527 0.66634 0.70077 0.72295 0.75675 0.76549 0.77294 0.83380 0.84118 0.84539 0.85718 0.87116 0.90555 0.93658 0.96543 0.97343 0.98008 1.04671 1.04893 1.06547 1.06899 1.07630 1.08537 1.10648 1.12986 1.16746 1.24088 1.27075 1.30909 1.44674 1.64119 1.67117 1.69014 6.84643 22.36537 22.39757 22.47092 22.55731 22.57513 22.60579 22.60928 31.47392 41.48034 41.51944 41.54230 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 Br O O O N C C C C C C C H H H H H H H H H H H H -0.066383 -0.295296 -0.270115 -0.227415 -0.372134 -0.522890 -0.424384 0.319940 -0.636150 0.243374 -0.218698 -0.668150 0.307819 0.276490 0.278197 0.367572 0.262799 0.246840 0.241164 0.235407 0.235990 0.218086 0.234833 0.233103 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 N C C C C C C C -0.066383 -0.295296 -0.270115 -0.227415 -0.004561 -0.215071 0.130303 0.319940 0.114654 0.243374 0.252699 0.017872 0.00000 -3.41130601e-01 -1.21126223e+00 3.49710308e-01 1.22305888e+02 5.42592663e+00 1.35859836e+02 1.90332810e+00 4.85864776e-01 6.88294092e+01 -5.9894 -0.0002 -0.0001 0.0001 1.5712 6.4421 15.6657 27.6217 45.9844 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 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 15.5081 27.6185 45.9780 47.0527 55.4363 118.6204 140.1391 162.1833 207.3363 239.0289 245.5795 248.3745 271.2943 310.0111 320.4440 351.5688 454.5581 548.7873 555.9943 602.7523 639.9116 690.1499 711.7116 798.9885 801.8819 886.5732 929.8058 977.1449 978.6686 1023.6791 1056.8157 1066.7262 1113.0954 1126.5275 1137.2597 1191.9404 1200.7651 1214.4983 1241.8165 1251.1075 1284.1450 1330.4043 1359.5629 1385.7872 1403.3110 1459.7994 1462.8576 1464.5797 1470.5909 1473.9658 1485.5772 1492.0797 1593.9145 1655.1450 2995.0446 2997.0045 2997.4565 3017.3071 3035.0196 3076.7597 3080.8897 3094.2801 3098.0599 3109.7945 3116.5612 3503.6867 3.9003 2.6249 5.6624 6.0842 4.2835 5.9522 2.6567 2.1372 7.2754 2.9435 1.3252 1.2862 2.9352 5.7115 5.6980 3.4913 5.4193 3.2367 4.7191 4.2511 4.2258 1.1308 4.3721 1.1127 3.9231 4.7958 3.7401 1.6073 2.0205 2.5467 2.3566 1.8365 2.2472 4.8229 1.4681 1.2697 4.3505 1.0863 1.6168 1.1304 1.3336 1.5474 1.3954 1.1844 1.2617 1.0740 1.0503 1.0396 1.0902 1.0651 1.1169 1.9787 10.2426 10.8173 1.0599 1.0352 1.0360 1.0582 1.1000 1.1065 1.0881 1.0986 1.0975 1.1035 1.1008 1.0782 0.0006 0.0012 0.0071 0.0079 0.0078 0.0493 0.0307 0.0331 0.1843 0.0991 0.0471 0.0467 0.1273 0.3234 0.3447 0.2543 0.6597 0.5743 0.8595 0.9100 1.0195 0.3173 1.3048 0.4185 1.4863 2.2210 1.9051 0.9042 1.1402 1.5724 1.5507 1.2313 1.6405 3.6061 1.1187 1.0628 3.6958 0.9441 1.4690 1.0425 1.2957 1.6137 1.5196 1.3401 1.4639 1.3485 1.3243 1.3139 1.3891 1.3634 1.4523 2.5955 15.3318 17.4599 5.6015 5.4784 5.4840 5.6763 5.9700 6.1712 6.0853 6.1971 6.2066 6.2876 6.2998 7.7985 1.0015 0.1412 9.4006 1.1580 0.3772 0.5475 4.5508 4.4654 12.1785 4.8409 0.6195 1.8844 1.8796 7.4453 15.6785 11.3413 11.8330 0.6094 1.3521 49.7550 22.6620 92.9473 3.0545 4.8719 10.0720 15.0319 40.4729 26.5133 3.3208 87.6535 0.0689 24.7524 4.8145 28.0788 6.1931 12.7901 344.7545 0.9229 19.4852 0.0919 1.4904 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