Gaussian 09 GINC-KIMIK2132 CBGUSER 000079754 EM64L-G09RevD.01 12-Jun-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 264.9836095999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,13,14,1,2,3,4,6,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrFFFOO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;s5s6;s2s3s4s13;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10132.inp" -scrdir="/scratch/" chk=000079754.chk nprocshared=8 mem=31GB #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 000079754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 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 3 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 13 12 14 14 14 7 13 13 8 9 10 15 11 16 12 17 12 18 14 1.8898 1.3567 1.3569 1.3569 1.361 1.404 1.2236 1.3948 1.3949 1.3948 1.0867 1.395 1.0867 1.395 1.087 1.395 1.087 1.4954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 5 5 6 2 2 2 3 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 8 9 9 10 15 15 11 16 16 12 17 17 12 18 18 10 11 11 6 14 14 3 4 13 4 13 13 114.0973 119.9871 120.0066 120.0063 119.9993 120.3684 119.6323 119.9985 120.3699 119.6315 120.0069 119.069 120.9241 119.9945 119.0734 120.932 119.996 120.0096 119.9944 125.7655 110.0433 124.191 106.8914 106.8767 112.0858 106.9173 111.8296 111.9001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 5 5 9 9 5 5 8 8 7 7 15 15 7 7 16 16 8 8 17 17 9 9 18 18 5 5 5 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 9 6 14 10 15 10 15 11 16 11 16 12 17 12 17 12 18 12 18 1 11 1 11 1 10 1 10 2 3 4 2 3 4 89.9992 -89.9495 -0.1602 179.9995 -179.9497 0.0825 -0.0009 -179.9687 179.9515 -0.0736 0.0028 179.9776 -0.0019 -179.975 179.9662 -0.007 -0.0019 179.9759 -179.9769 0.0009 -179.9147 0.0028 0.0579 179.9754 179.9166 -0.0009 -0.0607 -179.9783 -0.0006 -120.0224 120.0517 -179.8439 60.1343 -59.7916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4186 NPrTT= 21819 LenC2= 3844 LenP2D= 13359. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 7.01D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00826 0.01633 0.02053 0.02155 0.02155 0.02156 0.02156 0.02157 0.02159 0.02203 0.02219 0.02287 0.02763 0.10353 0.11185 0.11816 0.15715 0.16000 0.16000 0.16018 0.17931 0.21423 0.22002 0.23391 0.24735 0.24961 0.25000 0.25010 0.25188 0.25193 0.27308 0.31835 0.33968 0.35165 0.35198 0.35200 0.35512 0.42346 0.42356 0.44125 0.46466 0.46487 0.46825 0.47420 0.51948 0.53629 0.54894 0.94155 RFO step: Lambda=-1.48929469D-06. 1 2 3 0.00267421 0.00000754 0.00000000 0.00000456 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.70106 2.64255 2.66276 2.66269 2.73299 2.61879 2.33764 2.65584 2.65583 2.66974 2.06698 2.66973 2.06698 2.66719 2.06574 2.66719 2.06574 2.93667 2.06295 2.07098 2.07099 2.13936 2.07178 2.10413 2.10726 2.07177 2.10415 2.10725 2.08002 2.09735 2.10581 2.08003 2.09734 2.10581 2.07990 2.07989 2.12339 2.22873 1.91232 2.14211 1.87832 1.87838 2.00185 1.87834 1.91129 1.91158 1.60357 -1.60157 -0.00387 -3.13715 3.07915 -0.05742 0.00373 -3.13284 -3.07913 0.05746 -0.00371 3.13288 -0.00120 3.14059 3.13536 -0.00604 0.00116 -3.14058 -3.13542 0.00602 -3.14134 -0.00123 0.00006 3.14017 3.14136 0.00125 -0.00008 -3.14019 -0.00116 -2.11460 2.11258 -3.13493 1.03481 -1.02119 -0.00001 0.00015 0.00002 -0.00008 -0.00003 0.00021 0.00013 0.00004 0.00006 0.00000 0.00002 0.00000 0.00002 0.00005 0.00002 0.00005 0.00003 0.00005 -0.00003 -0.00002 0.00007 -0.00006 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00003 0.00003 -0.00006 -0.00006 0.00000 0.00007 0.00000 0.00002 -0.00001 0.00002 0.00007 -0.00009 0.00000 -0.00001 0.00015 -0.00020 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00019 0.00015 0.00014 -0.00014 -0.00019 -0.00019 0.00008 0.00003 -0.00002 -0.00006 -0.00074 0.00011 -0.00022 0.00010 0.00011 -0.00009 0.00001 -0.00009 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00039 0.00005 0.00013 -0.00017 0.00011 -0.00007 -0.00005 0.00012 -0.00008 -0.00004 -0.00004 -0.00001 0.00006 -0.00006 0.00000 0.00006 -0.00003 -0.00003 0.00005 -0.00011 0.00002 0.00011 -0.00004 -0.00008 0.00026 -0.00028 0.00014 -0.00005 -0.00021 -0.00010 0.00358 -0.00438 -0.00119 0.00019 -0.00132 0.00006 0.00118 -0.00021 0.00131 -0.00009 0.00087 0.00083 -0.00051 -0.00056 -0.00085 -0.00083 0.00054 0.00056 -0.00011 -0.00048 -0.00006 -0.00043 0.00010 0.00046 0.00008 0.00044 0.00338 0.00314 0.00342 -0.00412 -0.00436 -0.00407 -0.00022 0.00006 -0.00010 -0.00011 0.00049 0.00035 0.00033 0.00000 0.00000 0.00007 0.00004 0.00007 0.00004 0.00008 0.00009 0.00008 0.00009 -0.00005 -0.00047 0.00004 0.00006 -0.00011 0.00003 0.00007 -0.00009 0.00003 0.00008 -0.00010 0.00019 -0.00013 -0.00005 0.00018 -0.00013 -0.00005 0.00016 0.00016 -0.00032 -0.00012 0.00002 0.00011 0.00013 0.00012 -0.00045 0.00041 -0.00007 -0.00008 0.00031 0.00003 0.00045 -0.00053 0.00132 -0.00027 0.00160 0.00002 -0.00133 0.00027 -0.00161 -0.00001 -0.00101 -0.00098 0.00058 0.00061 0.00103 0.00099 -0.00058 -0.00062 0.00004 0.00050 0.00001 0.00047 -0.00005 -0.00051 -0.00001 -0.00047 0.00070 0.00089 0.00048 -0.00022 -0.00003 -0.00044 -0.00014 0.00009 -0.00012 -0.00017 -0.00025 0.00045 0.00011 0.00010 0.00011 -0.00002 0.00005 -0.00002 0.00005 0.00009 0.00006 0.00009 0.00006 -0.00003 -0.00007 0.00009 0.00019 -0.00028 0.00013 0.00000 -0.00014 0.00014 0.00000 -0.00014 0.00014 -0.00014 0.00000 0.00013 -0.00014 0.00001 0.00013 0.00013 -0.00026 -0.00023 0.00004 0.00022 0.00010 0.00004 -0.00019 0.00013 0.00008 -0.00014 0.00010 -0.00007 0.00403 -0.00491 0.00012 -0.00008 0.00028 0.00008 -0.00014 0.00007 -0.00031 -0.00010 -0.00013 -0.00015 0.00007 0.00005 0.00018 0.00016 -0.00003 -0.00005 -0.00007 0.00002 -0.00005 0.00004 0.00005 -0.00004 0.00007 -0.00002 0.00408 0.00403 0.00390 -0.00433 -0.00438 -0.00451 3.70092 2.64264 2.66264 2.66252 2.73274 2.61924 2.33775 2.65594 2.65595 2.66972 2.06703 2.66972 2.06703 2.66728 2.06580 2.66728 2.06580 2.93664 2.06288 2.07107 2.07118 2.13908 2.07191 2.10414 2.10712 2.07191 2.10415 2.10711 2.08016 2.09721 2.10582 2.08016 2.09720 2.10582 2.08003 2.08003 2.12313 2.22850 1.91236 2.14233 1.87842 1.87842 2.00166 1.87847 1.91137 1.91145 1.60367 -1.60164 0.00016 3.14113 3.07927 -0.05750 0.00401 -3.13275 -3.07927 0.05753 -0.00402 3.13278 -0.00133 3.14043 3.13542 -0.00599 0.00134 -3.14043 -3.13545 0.00597 -3.14141 -0.00121 0.00000 3.14020 3.14141 0.00121 -0.00001 -3.14021 0.00292 -2.11058 2.11648 -3.13926 1.03043 -1.02571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000069 0.008605 0.002674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.396319e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 13 12 14 14 14 7 13 13 8 9 10 15 11 16 12 17 12 18 14 1.9585 1.3984 1.4091 1.409 1.4462 1.3858 1.237 1.4054 1.4054 1.4128 1.0938 1.4128 1.0938 1.4114 1.0931 1.4114 1.0931 1.554 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 7 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 5 5 6 2 2 2 3 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 8 9 9 10 15 15 11 16 16 12 17 17 12 18 18 10 11 11 6 14 14 3 4 13 4 13 13 118.1984 118.6585 118.6593 122.5765 118.7043 120.558 120.7371 118.7037 120.5591 120.7366 119.1765 120.1693 120.6541 119.1772 120.1686 120.6542 119.1694 119.1692 121.6614 127.6967 109.5678 122.7337 107.6198 107.623 114.6974 107.6209 109.5091 109.5255 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 13 13 7 7 5 5 9 9 5 5 8 8 7 7 15 15 7 7 16 16 8 8 17 17 9 9 18 18 5 5 5 6 6 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 8 9 6 14 10 15 10 15 11 16 11 16 12 17 12 17 12 18 12 18 1 11 1 11 1 10 1 10 2 3 4 2 3 91.8776 -91.7634 -0.2217 180.2547 176.422 -3.2899 0.2137 -179.4982 -176.4209 3.2924 -0.2126 179.5008 -0.0688 179.9423 179.6426 -0.3463 0.0666 -179.9421 -179.6462 0.345 -179.9856 -0.0706 0.0032 179.9182 179.9867 0.0717 -0.0045 -179.9195 -0.0663 -121.1579 121.0418 -179.6181 59.2903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.9836095999999 AuxInfo=1/0/N:10,11,8,9,12,7,13,14,1,2,3,4,6,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrFFFOO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;s5s6;s2s3s4s13;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.526217 0.000000 8.899295 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3.287303 4.564224 4.563572 5.062892 0.000000 8.457401 1.398376 1.409070 1.409034 2.403742 2.454423 3.769307 4.598923 4.601896 5.955544 5.957837 6.509949 1.554019 0.000000 5.103730 4.683482 5.675666 4.721980 2.675923 3.638580 2.175927 1.093798 3.450980 2.184463 3.934855 3.434317 3.341906 4.448455 0.000000 5.103723 4.692555 4.731422 5.677800 2.675959 3.640305 2.175938 3.450990 1.093799 3.934871 2.184457 3.434322 3.340345 4.453885 4.345616 0.000000 3.022972 7.004863 7.797984 7.129356 4.626600 5.372141 3.420109 2.177868 3.934311 1.093142 3.453837 2.181819 5.388314 6.732678 2.521181 5.028009 0.000000 3.022968 7.010918 7.138676 7.796729 4.626597 5.373318 3.420095 3.934295 2.177858 3.453836 1.093141 2.181820 5.387334 6.736259 5.027991 2.521159 4.354846 0.000000 2.0416347 0.1492993 0.1477835 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= 147 147 147 147 147 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 4186 NPrTT= 21819 LenC2= 3809 LenP2D= 13163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 8.21D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 147 147 147 147 147 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -769.455918889327 -769.292887005414 0.163031883912 -769.601510142460 -0.308623137046 -769.400641287623 0.200868854837 -769.719303839616 -0.318662551993 -769.736630014660 -0.017326175044 -769.738158735735 -0.001528721074 -769.738264376262 -0.000105640528 -769.738284313136 -0.000019936874 -769.738284960768 -0.000000647632 -769.738285045654 -0.000000084886 -769.738285076445 -0.000000030790 -769.738285078162 -0.000000001717 -769.738285078266 -0.000000000104 -769.738285078281 -0.000000000015 -769.738285078294 -0.000000000013 -769.738285078 16 7.585477577799e+02 -3.517248011345e+03 1.133433543674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220600. IVT= 87275 IEndB= 87275 NGot= 4160749568 MDV= 4098216394 LenX= 4098216394 LenY= 4098193752 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.48280217e-01 -1.16039468e-03 3.61178146e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 9 9 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 0.024590021 0.000000495 -0.005051033 -0.005224495 -0.000042622 0.043164553 -0.015456276 -0.037804209 -0.019400222 -0.015371246 0.037776794 -0.019367161 -0.049652502 -0.000143336 0.001771734 0.005419821 -0.000077221 -0.020185340 0.048072413 -0.000087439 -0.004625480 -0.005303020 0.008787566 0.001587613 -0.005250048 -0.008706665 0.001546874 0.003929279 0.011727288 0.000075534 0.003764907 -0.011692954 0.000071062 -0.008892755 -0.000002268 0.001813899 0.015903030 0.000353419 0.008609576 0.004161843 -0.000104953 0.010117469 -0.003601138 0.004462772 0.000609483 -0.003592759 -0.004452349 0.000604351 0.003254663 0.003621031 -0.000668592 0.003248264 -0.003615348 -0.000674320 0.049652502 0.015517348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.755448374738 -769.755489854732 -0.000041479994 -769.755479849965 0.000010004768 -769.755490919205 -0.000011069240 -769.755491303395 -0.000000384190 -769.755491338041 -0.000000034646 -769.755491340171 -0.000000002130 -769.755491340513 -0.000000000342 -769.755491340523 -0.000000000010 -769.755491340531 -0.000000000008 -769.755491341 10 7.575757857622e+02 -3.472363244643e+03 1.111722719679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220600. IVT= 87275 IEndB= 87275 NGot= 4160749568 MDV= 4098216394 LenX= 4098216394 LenY= 4098193752 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= 11175 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 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 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 -24.332339 -24.330384 -24.330307 -18.867983 -18.823263 -10.185443 -10.094255 -10.009075 -9.990520 -9.953242 -9.953214 -9.952101 -9.952088 -1.220260 -1.142797 -1.140224 -1.072808 -1.001858 -0.832137 -0.778139 -0.733935 -0.724881 -0.689605 -0.620673 -0.601227 -0.572683 -0.550151 -0.546371 -0.535070 -0.478187 -0.472994 -0.455358 -0.436705 -0.432928 -0.420874 -0.416688 -0.412568 -0.411697 -0.388346 -0.382103 -0.378771 -0.368679 -0.368255 -0.360115 -0.352713 -0.316098 -0.301217 -0.285760 -0.272962 -0.269925 -0.242461 -0.120087 -0.080388 -0.078025 -0.065365 -0.000648 0.022883 0.032564 0.037720 0.038972 0.047718 0.058186 0.058824 0.084580 0.109955 0.118913 0.125455 0.148559 0.161606 0.185003 0.194371 0.196874 0.219119 0.232709 0.243276 0.269886 0.271401 0.288703 0.300664 0.307637 0.315436 0.324884 0.330048 0.345452 0.352762 0.362829 0.366844 0.377842 0.384687 0.385325 0.404193 0.415490 0.431591 0.434313 0.443243 0.450657 0.476502 0.508988 0.552400 0.574848 0.590929 0.609404 0.620268 0.655713 0.666693 0.668724 0.708638 0.715817 0.732843 0.739146 0.801450 0.815930 0.821340 0.848778 0.869120 0.900194 0.912565 0.926662 0.931487 0.955312 1.014130 1.021461 1.033365 1.063270 1.139411 1.140663 1.160518 1.209342 1.285800 1.410521 1.626801 1.687928 1.755130 1.831805 2.105424 7.383893 22.178222 22.256754 22.385546 22.459962 22.528798 22.579614 22.637035 22.728061 41.471324 41.485294 52.871634 52.899273 53.013116 37.166437 37.166854 37.166921 29.114723 29.116452 15.965326 15.956538 15.956642 15.957591 15.953224 15.955913 15.954619 15.955825 3.281526 3.863904 3.867394 2.544802 2.832844 1.450754 1.063125 1.821083 1.624931 2.016306 2.336998 1.478570 2.038474 1.939133 2.703154 2.401520 1.675586 1.506416 1.953149 1.587398 1.792316 1.339657 2.455924 3.014946 2.923920 3.107466 3.239339 2.371066 3.522995 1.330285 1.517483 1.732990 2.370922 1.218338 2.406907 0.757491 1.154626 1.157090 2.577187 1.407181 1.578080 1.441993 3.190785 4.240494 0.304499 2.222167 1.163781 0.464316 1.543195 3.224454 1.691991 1.692134 1.293442 1.951751 1.143844 2.016706 1.008118 1.605094 1.504503 2.542009 1.323351 1.714881 1.360981 1.520071 1.483420 1.288084 1.605185 1.412348 1.588978 1.724600 1.441172 1.720182 1.689193 2.186341 1.502538 1.862573 1.648018 2.016772 2.060641 1.633987 2.154643 2.034331 1.519421 2.382471 1.952292 2.400771 3.319295 2.661534 2.407554 2.006455 2.683319 2.358621 2.314085 2.647028 2.548219 2.651032 3.216072 2.616378 2.966034 3.050530 2.849559 3.206607 2.870120 2.987131 3.123347 2.887792 3.297646 3.075343 3.013938 3.400756 3.407703 2.486798 3.062042 2.964764 3.444232 2.656144 2.912338 5.111375 5.402891 6.285872 6.347472 6.454658 3.332598 57.406323 57.403605 57.381222 57.399795 57.407651 57.390860 57.395008 57.382360 105.845046 105.842857 135.442998 135.438460 135.434502 7.575757857622D+02 PT612.700S 2017-06-12T05:22:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br F F F O O C C C C C C C C H H H H 0.050896 -0.118102 -0.124464 -0.124350 -0.253338 -0.122621 0.403269 -0.337061 -0.337063 -0.134630 -0.134822 -0.261350 0.131748 0.328702 0.258723 0.258675 0.257892 0.257897 0.00000 -10.18544 -10.09425 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1.14066 1.16052 1.20934 1.28580 1.41052 1.62680 1.68793 1.75513 1.83180 2.10542 7.38389 22.17822 22.25675 22.38555 22.45996 22.52880 22.57961 22.63704 22.72806 41.47132 41.48529 52.87163 52.89927 53.01312 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 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|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 -24.33234 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0.03685 -0.11167 -0.79447 -0.05522 -0.04934 -0.03679 0.09788 0.11763 -0.03906 0.01291 0.08409 -0.00689 -0.05092 -0.00457 -0.00427 0.00336 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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1.08355 0.48819 0.49532 0.30713 1.13105 0.86122 1.03386 0.91182 1.33441 1.19587 1.37364 0.44944 0.37680 0.47737 1.13105 0.86122 1.03390 0.91177 1.33564 1.19489 1.37334 0.45021 0.37614 0.47716 1.13236 0.85929 0.94933 0.90745 1.00473 1.25616 1.16937 0.19277 0.46527 0.33967 1.13260 0.85903 0.98798 0.85350 1.29878 0.99187 1.06627 0.39560 0.34836 0.20537 1.17444 0.81401 0.77300 0.33145 0.71391 0.96573 0.85265 -0.08391 -0.16166 0.19316 1.17437 0.81409 0.75558 0.53927 0.91725 0.93134 0.77219 0.06987 0.12719 0.23038 1.17437 0.81409 0.75559 0.53917 0.91720 0.93144 0.77217 0.06949 0.12747 0.23035 1.17440 0.81411 0.75748 0.51948 0.90898 0.93507 0.76696 -0.02539 0.08227 0.21260 1.17440 0.81411 0.75747 0.51953 0.90909 0.93494 0.76698 -0.02501 0.08180 0.21272 1.17454 0.81403 0.74937 0.66751 0.76590 0.94420 0.81243 -0.01173 0.04960 0.26160 1.17457 0.81416 0.81261 0.22672 0.86360 0.76008 0.84405 0.10518 0.16327 0.07684 1.17488 0.81385 0.82448 0.30418 0.87685 0.69765 0.71112 0.10782 0.06508 0.07489 0.50911 0.22871 0.50912 0.22874 0.51064 0.22880 0.51064 0.22882 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br F F F O O C C C C C C C C H H H H 0.039077 -0.131048 -0.145479 -0.145313 -0.276400 -0.139351 0.427238 -0.331545 -0.331329 -0.145944 -0.146032 -0.227436 0.158934 0.349213 0.262182 0.262142 0.260554 0.260536 0.00000 9.15217673e-01 -3.04380365e-03 4.31694722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3263 -0.0077 1.0973 2.5721 -97.8493 -78.0561 -96.0137 0.0034 -0.8847 0.0300 -7.2096 12.5835 -5.3740 0.0034 -0.8847 0.0300 -148.7613 -0.1161 10.6424 -37.2619 -0.0574 1.8555 -55.0483 -0.0285 4.3531 0.0246 -5511.9074 -367.5335 -307.4442 -0.3827 0.9058 -0.2709 0.0052 27.3318 -0.1223 -945.6554 -997.2929 -123.3731 0.0812 8.6526 -0.0639 0 -769.7554913 3.311E-9 1.546E-4 -5.3601397,9.3555614,-3.9954217,0.0025633,-0.6577183,0.0222934 C01 [X(C8H4Br1F3O2)] 0.9152177 -0.0030438 0.4316947 @ -0.000005103 0.000001020 0.000007586 -0.000005802 0.000011245 0.000144786 -0.000032393 -0.000009002 -0.000011703 0.000077296 -0.000038455 0.000016568 0.000170544 -0.000199526 0.000165849 0.000085475 -0.000346138 -0.000115353 -0.000157651 -0.000055809 -0.000012654 0.000040270 0.000005892 0.000005494 0.000084959 0.000005953 0.000000414 -0.000071165 -0.000012685 0.000014054 -0.000069910 0.000001184 0.000003928 0.000139395 0.000001214 -0.000013413 -0.000178120 0.000904219 -0.000080019 -0.000085019 -0.000269102 -0.000135452 -0.000001739 0.000024997 -0.000003284 -0.000002389 -0.000024406 0.000000055 0.000003990 0.000026646 0.000006124 0.000007362 -0.000027249 0.000007017 264.9836095999999 AuxInfo=1/0/N:10,11,8,9,12,7,13,14,1,2,3,4,6,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrFFFOO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;s5s6;s2s3s4s13;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000079754 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H4BrF3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.9836095999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,13,14,1,2,3,4,6,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrFFFOO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;s5s6;s2s3s4s13;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8195.inp" -scrdir="/scratch/" chk=000079754-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 000079754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 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 3 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000904 0.000155 0.007667 0.003006 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.041931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.3092668102 149 347 149 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.9836095999999 AuxInfo=1/0/N:10,11,8,9,12,7,13,14,1,2,3,4,6,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrFFFOO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;s5s6;s2s3s4s13;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.752141 0.000000 9.197593 2.265792 0.000000 9.191471 2.265810 2.274402 0.000000 6.178902 2.602672 3.384884 3.384166 0.000000 6.841133 3.636101 2.947903 2.942723 2.355246 0.000000 4.734352 4.040176 4.641550 4.638250 1.446237 2.841050 0.000000 4.242212 4.865334 5.666309 5.143726 2.452825 3.518327 1.405409 0.000000 4.242214 4.870276 5.150956 5.665413 2.452834 3.519345 1.405407 2.465220 0.000000 2.919325 6.234888 6.937925 6.516289 3.741624 4.598678 2.424524 1.412764 2.841185 0.000000 2.919324 6.238738 6.523875 6.935428 3.741622 4.599463 2.424513 2.841171 1.412762 2.464847 0.000000 1.958517 6.799084 7.285383 7.279981 4.220617 5.034331 2.775835 2.435600 2.435608 1.411414 1.411416 0.000000 6.987290 2.487245 2.421362 2.421577 1.385802 1.237028 2.430252 3.288207 3.287303 4.564224 4.563572 5.062892 0.000000 8.457400 1.398376 1.409071 1.409034 2.403741 2.454423 3.769306 4.598922 4.601895 5.955543 5.957837 6.509948 1.554018 0.000000 5.103730 4.683481 5.675666 4.721979 2.675923 3.638580 2.175927 1.093798 3.450980 2.184463 3.934855 3.434317 3.341907 4.448454 0.000000 5.103723 4.692555 4.731422 5.677800 2.675959 3.640305 2.175938 3.450990 1.093799 3.934871 2.184457 3.434322 3.340346 4.453885 4.345616 0.000000 3.022972 7.004863 7.797985 7.129355 4.626600 5.372142 3.420109 2.177869 3.934312 1.093142 3.453838 2.181819 5.388314 6.732678 2.521181 5.028010 0.000000 3.022968 7.010918 7.138676 7.796729 4.626597 5.373318 3.420095 3.934296 2.177859 3.453836 1.093141 2.181820 5.387334 6.736259 5.027992 2.521159 4.354846 0.000000 C8H4BrF3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.9836095999999 AuxInfo=1/0/N:10,11,8,9,12,7,13,14,1,2,3,4,6,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrFFFOO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;s5s6;s2s3s4s13;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 2.0416347 0.1492993 0.1477835 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= 4186 NPrTT= 21819 LenC2= 3809 LenP2D= 13163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 8.21D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 147 147 147 147 147 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -769.468751340355 -769.215814743444 0.252936596910 -769.633011225264 -0.417196481819 -769.548241461758 0.084769763506 -769.731060866438 -0.182819404680 -769.754308405454 -0.023247539017 -769.755262904727 -0.000954499272 -769.755471668856 -0.000208764130 -769.755493135029 -0.000021466172 -769.755499584599 -0.000006449570 -769.755499656256 -0.000000071658 -769.755499678139 -0.000000021883 -769.755499679334 -0.000000001194 -769.755499679485 -0.000000000151 -769.755499679521 -0.000000000036 -769.755499679516 0.000000000005 -769.755499680 16 7.575757162063e+02 -3.472363132824e+03 1.111722650128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220542. IVT= 87217 IEndB= 87217 NGot= 939524096 MDV= 876990980 LenX= 876990980 LenY= 876968338 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523763 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64139047. 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.77D-15 1.75D-09 XBig12= 2.66D+02 1.04D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.77D-15 1.75D-09 XBig12= 8.95D+01 2.79D+00. 54 vectors produced by pass 2 Test12= 8.77D-15 1.75D-09 XBig12= 6.40D-01 1.88D-01. 54 vectors produced by pass 3 Test12= 8.77D-15 1.75D-09 XBig12= 1.16D-03 7.55D-03. 50 vectors produced by pass 4 Test12= 8.77D-15 1.75D-09 XBig12= 9.82D-07 1.29D-04. 14 vectors produced by pass 5 Test12= 8.77D-15 1.75D-09 XBig12= 1.95D-10 1.93D-06. 3 vectors produced by pass 6 Test12= 8.77D-15 1.75D-09 XBig12= 7.03D-14 5.96D-08. InvSVY: IOpt=1 It= 1 EMax= 4.28D-15 Solved reduced A of dimension 283 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.803 -0.037 91.142 2.826 -0.003 60.495 268.215 -0.096 184.346 12.903 -0.059 123.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT653.800S 2017-06-12T05:25:09.000+02:00 -24.33234 -24.33039 -24.33031 -18.86798 -18.82327 -10.18544 -10.09426 -10.00908 -9.99052 -9.95324 -9.95321 -9.95210 -9.95209 -1.22026 -1.14280 -1.14022 -1.07281 -1.00186 -0.83214 -0.77814 -0.73394 -0.72488 -0.68961 -0.62067 -0.60123 -0.57268 -0.55015 -0.54637 -0.53507 -0.47819 -0.47299 -0.45536 -0.43671 -0.43293 -0.42087 -0.41669 -0.41257 -0.41170 -0.38835 -0.38210 -0.37877 -0.36868 -0.36826 -0.36012 -0.35271 -0.31610 -0.30122 -0.28576 -0.27296 -0.26992 -0.24246 -0.12009 -0.08039 -0.07803 -0.06537 -0.00065 0.02288 0.03256 0.03772 0.03897 0.04772 0.05819 0.05882 0.08458 0.10995 0.11891 0.12546 0.14856 0.16159 0.18500 0.19437 0.19687 0.21911 0.23269 0.24327 0.26988 0.27141 0.28869 0.30067 0.30764 0.31544 0.32488 0.33005 0.34545 0.35275 0.36282 0.36684 0.37784 0.38467 0.38532 0.40418 0.41548 0.43160 0.43430 0.44324 0.45065 0.47648 0.50898 0.55239 0.57485 0.59093 0.60939 0.62027 0.65571 0.66669 0.66874 0.70862 0.71581 0.73283 0.73914 0.80145 0.81593 0.82134 0.84877 0.86912 0.90020 0.91256 0.92666 0.93149 0.95531 1.01412 1.02146 1.03336 1.06327 1.13941 1.14067 1.16052 1.20935 1.28580 1.41053 1.62680 1.68792 1.75513 1.83181 2.10542 7.38389 22.17822 22.25675 22.38554 22.45996 22.52880 22.57961 22.63703 22.72806 41.47132 41.48529 52.87163 52.89927 53.01311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br F F F O O C C C C C C C C H H H H 0.039083 -0.131044 -0.145477 -0.145311 -0.276354 -0.139313 0.427138 -0.331508 -0.331284 -0.145934 -0.146023 -0.227448 0.158867 0.349197 0.262182 0.262141 0.260552 0.260535 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br F F F O O C C C C C C C C 0.039083 -0.131044 -0.145477 -0.145311 -0.276354 -0.139313 0.427138 -0.069326 -0.069143 0.114618 0.114512 -0.227448 0.158867 0.349197 0.00000 9.05123815e-01 2.51826818e-03 -4.52405572e-01 1.68803031e+02 -3.68082601e-02 9.11418007e+01 2.82612664e+00 -2.57623388e-03 6.04953323e+01 -46.3718 -22.1043 -8.9884 -6.9180 0.0005 0.0006 0.0009 1.8015 39.1854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -46.2932 -21.5321 39.1559 42.0983 130.3812 155.5018 201.8955 245.8061 256.2260 314.8162 338.1587 376.3157 404.7705 409.7601 454.5572 488.8361 501.9573 598.7083 619.4733 653.0369 695.5310 695.7521 765.1629 789.1475 817.6099 845.8098 950.7772 963.3578 993.0936 1019.9509 1029.6472 1055.9080 1066.4548 1103.1100 1152.1340 1179.9448 1222.9843 1285.4393 1370.7046 1387.2072 1461.0004 1584.8294 1597.2426 1680.1305 3164.2999 3164.5381 3181.4653 3184.7804 7.8036 7.7263 12.0186 13.4998 10.0364 19.7692 10.0882 9.6906 14.8326 9.2141 9.1237 16.1492 6.0473 3.0574 14.0047 4.6549 5.9405 10.5260 7.2307 10.0562 5.4973 8.0582 4.2118 6.2777 1.2452 1.9777 1.3562 1.3672 5.0998 13.0947 11.9081 2.4325 12.8473 1.3215 2.8124 1.3115 12.3670 1.2360 7.8013 3.3022 2.3019 6.4217 8.1928 13.0063 1.0892 1.0895 1.0975 1.0984 0.0099 0.0021 0.0109 0.0141 0.1005 0.2817 0.2423 0.3450 0.5737 0.5380 0.6147 1.3474 0.5838 0.3025 1.7049 0.6554 0.8819 2.2230 1.6348 2.5267 1.5669 2.2982 1.4529 2.3034 0.4904 0.8336 0.7223 0.7476 2.9634 8.0261 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