Gaussian 09 GINC-KIMIK2109 CBGUSER 000007805 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 163.97889999999995 0 1 AuxInfo=1/0/N:5,3,4,6,7,2,8,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s3;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31191.inp" -scrdir="/scratch/" chk=000007805.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 000007805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 3 4 5 6 9 7 10 11 12 13 8 14 8 15 1.8899 1.3948 1.3949 1.4915 1.3949 1.0869 1.3949 1.0868 1.0953 1.0953 1.0945 1.3949 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 7 2 2 2 11 11 12 3 3 8 4 4 8 1 1 6 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 4 5 5 6 9 9 7 10 10 11 12 13 12 13 13 8 14 14 8 15 15 6 7 7 119.9972 120.0119 119.9909 120.0042 120.6831 119.3127 119.9986 120.6861 119.3152 111.1452 111.1544 110.0599 106.9906 108.6972 108.6927 119.9986 119.0787 120.9227 120.0042 119.0833 120.9125 120.0016 120.0012 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 3 4 4 4 2 2 9 9 2 2 10 10 3 3 14 14 4 4 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 6 9 6 9 7 10 7 10 11 12 13 11 12 13 8 14 8 14 8 15 8 15 1 7 1 7 1 6 1 6 0.0047 179.9113 179.9104 -0.1831 -0.0047 -179.9174 -179.9104 0.177 -149.2592 -30.2065 90.2673 30.6464 149.6991 -89.8271 0.0095 179.9787 -179.8983 0.0709 -0.0095 -179.9787 179.9044 -0.0649 -179.9827 -0.0237 0.0486 -179.9924 179.9827 0.0237 -0.0486 179.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 1891 NPrTT= 9354 LenC2= 1877 LenP2D= 7111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 8.60D-04 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00878 0.01633 0.02141 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02160 0.07038 0.07279 0.14949 0.16000 0.16000 0.16000 0.16000 0.16017 0.16441 0.17103 0.21520 0.22000 0.24450 0.24996 0.25000 0.33853 0.34208 0.34265 0.34426 0.35057 0.35157 0.35183 0.35516 0.42196 0.42255 0.46483 0.46486 0.46523 0.49075 RFO step: Lambda=-1.62816117D-05 EMin= 8.78373112D-03 1 2 3 0.00241494 0.00000436 0.00000000 0.00000441 0.00000219 0.00000219 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.71205 2.68149 2.68156 2.87176 2.67168 2.07199 2.67162 2.07200 2.08712 2.08708 2.09238 2.66501 2.06875 2.66505 2.06875 2.05965 2.11177 2.11163 2.11951 2.08981 2.07386 2.11950 2.08982 2.07386 1.94621 1.94625 1.93771 1.88339 1.87338 1.87346 2.07807 2.10041 2.10470 2.07808 2.10042 2.10467 2.08582 2.08582 2.11154 0.00501 -3.13646 -3.11900 0.02271 -0.00502 3.13645 3.11900 -0.02272 -2.62933 -0.52261 1.56568 0.53037 2.63708 -1.55781 -0.00252 -3.13987 3.13895 0.00161 0.00253 3.13987 -3.13895 -0.00160 -3.13806 -0.00012 -0.00072 3.13722 3.13806 0.00012 0.00072 -3.13722 0.00076 -0.00042 -0.00042 -0.00046 0.00002 0.00003 0.00002 0.00003 -0.00021 -0.00021 0.00001 -0.00076 -0.00041 -0.00075 -0.00042 -0.00003 0.00001 0.00002 0.00013 -0.00024 0.00010 0.00014 -0.00024 0.00010 0.00003 0.00003 -0.00003 0.00011 -0.00007 -0.00007 -0.00058 0.00048 0.00010 -0.00058 0.00048 0.00010 -0.00046 -0.00046 0.00092 0.00002 0.00003 0.00004 0.00005 -0.00002 -0.00003 -0.00004 -0.00005 -0.00011 0.00008 -0.00001 -0.00008 0.00011 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00018 0.00003 0.00003 -0.00210 -0.00103 0.00049 -0.00103 0.00050 0.00027 0.00027 0.00048 -0.00084 -0.00014 -0.00084 -0.00014 0.00053 -0.00028 -0.00026 0.00025 0.00014 -0.00039 0.00026 0.00014 -0.00039 -0.00090 -0.00092 -0.00075 0.00245 0.00014 0.00015 -0.00241 0.00143 0.00097 -0.00241 0.00143 0.00098 -0.00189 -0.00189 0.00378 0.00048 0.00090 0.00124 0.00166 -0.00048 -0.00089 -0.00124 -0.00165 -0.00132 0.00056 -0.00038 -0.00054 0.00133 0.00040 -0.00005 0.00001 -0.00046 -0.00040 0.00005 -0.00001 0.00046 0.00039 -0.00021 -0.00039 -0.00027 -0.00045 0.00021 0.00039 0.00027 0.00045 0.00552 -0.00090 -0.00091 0.00026 0.00108 -0.00021 0.00108 -0.00021 -0.00090 -0.00090 -0.00024 -0.00119 -0.00128 -0.00119 -0.00128 -0.00062 0.00030 0.00031 0.00079 -0.00196 0.00117 0.00079 -0.00197 0.00118 0.00129 0.00128 -0.00014 0.00001 -0.00132 -0.00131 -0.00133 0.00200 -0.00066 -0.00134 0.00199 -0.00066 -0.00085 -0.00086 0.00171 0.00030 0.00075 0.00115 0.00160 -0.00030 -0.00076 -0.00115 -0.00160 -0.00133 0.00047 -0.00043 -0.00045 0.00135 0.00045 0.00011 -0.00005 -0.00034 -0.00049 -0.00011 0.00004 0.00034 0.00049 -0.00095 -0.00054 -0.00079 -0.00038 0.00095 0.00054 0.00079 0.00038 0.00570 -0.00087 -0.00088 -0.00184 0.00005 0.00028 0.00005 0.00028 -0.00063 -0.00064 0.00024 -0.00203 -0.00142 -0.00203 -0.00142 -0.00010 0.00002 0.00006 0.00104 -0.00182 0.00079 0.00105 -0.00183 0.00079 0.00039 0.00036 -0.00090 0.00246 -0.00118 -0.00116 -0.00374 0.00343 0.00031 -0.00374 0.00342 0.00032 -0.00275 -0.00275 0.00550 0.00079 0.00165 0.00240 0.00326 -0.00078 -0.00164 -0.00239 -0.00325 -0.00265 0.00102 -0.00082 -0.00099 0.00268 0.00085 0.00005 -0.00004 -0.00081 -0.00090 -0.00006 0.00003 0.00080 0.00089 -0.00116 -0.00093 -0.00106 -0.00083 0.00116 0.00094 0.00106 0.00084 3.71774 2.68063 2.68068 2.86991 2.67173 2.07227 2.67167 2.07228 2.08648 2.08644 2.09262 2.66297 2.06733 2.66303 2.06733 2.05955 2.11179 2.11168 2.12055 2.08799 2.07464 2.12055 2.08799 2.07465 1.94660 1.94661 1.93682 1.88585 1.87220 1.87230 2.07433 2.10383 2.10501 2.07434 2.10385 2.10499 2.08308 2.08306 2.11704 0.00580 -3.13481 -3.11660 0.02597 -0.00580 3.13481 3.11661 -0.02597 -2.63198 -0.52160 1.56487 0.52937 2.63976 -1.55696 -0.00247 -3.13991 3.13815 0.00071 0.00247 3.13991 -3.13815 -0.00071 -3.13922 -0.00105 -0.00178 3.13638 3.13922 0.00105 0.00178 -3.13638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000921 0.000280 0.008115 0.002415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460544e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 3 4 5 6 9 7 10 11 12 13 8 14 8 15 1.9643 1.419 1.419 1.5197 1.4138 1.0964 1.4138 1.0965 1.1045 1.1044 1.1072 1.4103 1.0947 1.4103 1.0947 -DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 4 2 2 6 2 2 7 2 2 2 11 11 12 3 3 8 4 4 8 1 1 6 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 4 5 5 6 9 9 7 10 10 11 12 13 12 13 13 8 14 14 8 15 15 6 7 7 118.0093 120.9956 120.9873 121.439 119.7376 118.8234 121.4385 119.7379 118.8236 111.5099 111.5118 111.0228 107.9101 107.3369 107.3415 119.0647 120.3444 120.5905 119.0654 120.3454 120.5888 119.5089 119.5084 120.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0009 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 4 4 5 5 3 3 5 5 3 3 3 4 4 4 2 2 9 9 2 2 10 10 3 3 14 14 4 4 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 6 9 6 9 7 10 7 10 11 12 13 11 12 13 8 14 8 14 8 15 8 15 1 7 1 7 1 6 1 0.2872 -179.706 -178.7055 1.3012 -0.2874 179.7056 178.7055 -1.3016 -150.6496 -29.9436 89.707 30.3878 151.0937 -89.2557 -0.1445 -179.9012 179.8489 0.0921 0.1447 179.9016 -179.8483 -0.0915 -179.7976 -0.0069 -0.0415 179.7493 179.7975 0.0068 0.0412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:5,3,4,6,7,2,8,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s3;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.679700 0.000000 4.161421 1.394822 0.000000 4.161429 1.394859 2.415900 0.000000 6.171200 1.491501 2.500246 2.500013 0.000000 2.855456 2.416022 1.394900 2.789731 3.782043 0.000000 2.855419 2.415985 2.789631 1.394900 3.781852 2.415900 0.000000 1.889900 2.789800 2.415985 2.416022 4.281300 1.394859 1.394822 0.000000 5.002638 2.161937 1.086862 3.405412 2.718971 2.147433 3.876435 3.396251 0.000000 5.002556 2.161929 3.405345 1.086774 2.718592 3.876448 2.147389 3.396201 4.311200 0.000000 6.644672 2.145435 3.361815 2.656280 1.095305 4.522655 4.025934 4.786214 3.700059 2.472532 0.000000 6.645039 2.145533 2.655004 3.363168 1.095285 4.025266 4.523753 4.786529 2.469779 3.702042 1.760813 0.000000 6.627899 2.131312 3.017379 3.013969 1.094537 4.267136 4.264693 4.769648 3.138417 3.132610 1.779418 1.779351 0.000000 2.982763 3.394790 2.145040 3.876644 4.644092 1.087015 3.407123 2.164615 2.455302 4.963393 5.459325 4.712482 5.086973 0.000000 2.982546 3.394854 3.876594 2.145130 4.643952 3.407108 1.087063 2.164515 4.963431 2.455402 4.713798 5.460955 5.083451 4.315900 0.000000 5.4956409 0.6393174 0.5747875 -9.90884 -9.89191 -0.81016 -0.76334 -0.69856 -0.69191 -0.61866 -0.56433 -0.53380 -0.46041 -0.43244 -0.41295 -0.38829 -0.38716 -0.37175 -0.34764 -0.34212 -0.31196 -0.31154 -0.27464 -0.25349 -0.23867 -0.21054 -0.04530 -0.03997 -0.02493 0.04475 0.05266 0.06290 0.09308 0.09526 0.10782 0.13758 0.15213 0.15898 0.15968 0.17652 0.17945 0.20248 0.20688 0.24342 0.25194 0.28679 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21184 0.79132 0.94362 1.37697 1.35777 0.16016 0.53338 0.54960 0.00754 0.02919 0.02061 1.17437 0.81404 0.76159 0.34166 0.91617 0.92766 0.75810 -0.13114 -0.24025 0.20476 1.17436 0.81404 0.75429 0.52451 0.92279 0.93949 0.77217 0.09604 0.15485 0.24256 1.17436 0.81404 0.75429 0.52449 0.92280 0.93952 0.77218 0.09554 0.15458 0.24252 1.17415 0.81431 0.72577 0.71535 0.88318 0.94075 0.93249 0.13910 0.24790 0.23150 1.17436 0.81406 0.75674 0.49317 0.92879 0.93328 0.76894 -0.01474 0.09316 0.22003 1.17436 0.81406 0.75673 0.49318 0.92881 0.93327 0.76893 -0.01482 0.09329 0.22003 1.17443 0.81403 0.74673 0.65046 0.78421 0.95704 0.83537 -0.06885 0.06849 0.27882 0.51930 0.23591 0.51933 0.23584 0.51367 0.26036 0.51371 0.26038 0.51161 0.24856 0.51701 0.23402 0.51700 0.23408 2.4188 0.0008 -0.0492 2.4193 -56.3700 -50.5762 -60.0573 0.0021 -0.0772 0.0001 -0.7022 5.0917 -4.3895 0.0021 -0.0772 0.0001 89.3260 -0.0097 -0.8976 27.2849 0.0031 -0.0787 28.2168 0.0091 0.6479 -0.0002 -1582.5630 -286.9526 -79.1201 0.0060 0.2605 -0.0142 0.0011 -2.7965 -0.0004 -315.1341 -288.9338 -73.9153 -0.0019 2.4232 0.0336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:5,3,4,6,7,2,8,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s3;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.803439 0.000000 4.250474 1.418986 0.000000 4.250460 1.419020 2.432765 0.000000 6.322931 1.519668 2.558098 2.558024 0.000000 2.928552 2.470853 1.413793 2.823192 3.864133 0.000000 2.928564 2.470849 2.823183 1.413761 3.864055 2.454665 0.000000 1.964330 2.839111 2.434098 2.434098 4.358614 1.410261 1.410284 0.000000 5.095276 2.181560 1.096448 3.431377 2.767854 2.166957 3.919555 3.422607 0.000000 5.095265 2.181598 3.431378 1.096453 2.767723 3.919569 2.166934 3.422616 4.345732 0.000000 6.812128 2.181748 3.430041 2.725672 1.104455 4.620064 4.119444 4.878520 3.760278 2.528689 0.000000 6.812156 2.181755 2.724048 3.431377 1.104433 4.118393 4.621042 4.878539 2.525553 3.762434 1.786008 0.000000 6.786366 2.177758 3.089460 3.086171 1.107242 4.358770 4.356390 4.855780 3.204813 3.199141 1.781748 1.781784 0.000000 3.033520 3.460294 2.181988 3.917920 4.739071 1.094736 3.447150 2.181426 2.495511 5.014296 5.568849 4.820630 5.191727 0.000000 3.033500 3.460305 3.917911 2.181971 4.738982 3.447136 1.094737 2.181430 5.014283 2.495502 4.822259 5.570303 5.188207 4.352672 0.000000 5.3799097 0.6091108 0.5490695 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= 95 95 95 95 95 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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= 1891 NPrTT= 9354 LenC2= 1877 LenP2D= 7075. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 9.77D-04 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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= 95 95 95 95 95 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -283.783514040131 -283.832508890753 -0.048994850622 -283.934734084926 -0.102225194173 -283.932905991836 0.001828093090 -283.937503406604 -0.004597414768 -283.937871442909 -0.000368036305 -283.937875833357 -0.000004390448 -283.937876521703 -0.000000688346 -283.937876532729 -0.000000011026 -283.937876534098 -0.000000001369 -283.937876534290 -0.000000000192 -283.937876534303 -0.000000000013 -283.937876534 12 2.740253533910e+02 -1.276935996067e+03 4.073157030150e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11365046. IVT= 46985 IEndB= 46985 NGot= 2818572288 MDV= 2808126224 LenX= 2808126224 LenY= 2808116758 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.51612812e-01 2.95767797e-04 -1.93482076e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.027904691 0.000000839 0.000095962 0.015811990 0.000016904 0.002448635 -0.003090506 -0.005181486 -0.000305780 -0.003163526 0.005105486 -0.000299978 0.008011569 -0.000037606 0.003522863 -0.006806140 -0.014244391 -0.000700788 -0.006794470 0.014322263 -0.000701939 0.012373150 -0.000047472 0.000100576 0.003594788 -0.004649200 0.000404065 0.003625217 0.004702945 0.000399807 0.003614948 0.005262552 0.000399596 0.003607824 -0.005264691 0.000368429 0.006251244 0.000033842 -0.006001452 -0.004579398 -0.003773919 0.000134653 -0.004551998 0.003753934 0.000135351 0.027904691 0.006889009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -283.943486992565 -283.943533293772 -0.000046301207 -283.943525419599 0.000007874173 -283.943537733238 -0.000012313639 -283.943538146569 -0.000000413331 -283.943538165304 -0.000000018736 -283.943538168880 -0.000000003576 -283.943538168947 -0.000000000067 -283.943538168949 -0.000000000003 -283.943538169 9 2.735478771009e+02 -1.266125123935e+03 4.021847909079e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11364336. IVT= 46985 IEndB= 46985 NGot= 2818572288 MDV= 2808126224 LenX= 2808126224 LenY= 2808116758 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= 4560 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 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 -9.961798 -9.927061 -9.921434 -9.921416 -9.916639 -9.916619 -9.900500 -0.799627 -0.751455 -0.695103 -0.688401 -0.619649 -0.561740 -0.532328 -0.457436 -0.427745 -0.414351 -0.387389 -0.381459 -0.368367 -0.350222 -0.336759 -0.314175 -0.312268 -0.270478 -0.252793 -0.238073 -0.213406 -0.050313 -0.046168 -0.044521 0.045205 0.052881 0.059617 0.085608 0.088600 0.105470 0.130900 0.146437 0.153588 0.154558 0.172794 0.172998 0.196368 0.201822 0.241986 0.249066 0.277199 0.294560 0.301377 0.325026 0.333501 0.342329 0.349049 0.353399 0.380990 0.391311 0.393987 0.410668 0.412587 0.416778 0.422207 0.435294 0.436628 0.465374 0.486079 0.537317 0.552368 0.612152 0.624876 0.655673 0.717098 0.741862 0.745280 0.882784 0.916237 0.943228 0.952949 0.975532 1.024528 1.065727 1.073267 1.148873 1.165094 1.257738 1.301598 1.430567 7.405711 22.276235 22.505330 22.554844 22.600106 22.643195 22.670003 22.764497 15.957594 15.956859 15.954271 15.956116 15.954397 15.956094 15.956224 1.361206 0.953601 1.305617 1.609977 1.490499 1.442800 1.409302 1.048683 1.267998 1.301859 1.181238 0.918192 1.200163 1.128912 0.933767 1.360060 1.334673 0.838181 0.757540 1.135724 1.102392 1.367077 1.434127 1.416743 0.282615 0.302931 0.367358 1.521534 1.062794 1.102446 1.085213 1.226068 1.187730 1.284978 1.105479 0.925531 0.859656 1.018066 1.437287 1.064374 1.166329 1.309910 1.281104 1.276842 2.192839 1.068403 1.362849 1.722344 1.776375 1.752381 1.864816 1.564025 1.746138 1.951836 1.598564 2.102442 1.781355 1.078250 1.509737 2.014499 2.208552 3.492381 2.385714 1.759421 2.029681 2.049590 2.475057 3.062955 2.926249 3.108826 3.047057 2.809775 3.001499 2.576652 2.629445 2.488483 2.664635 2.521734 2.656544 2.887570 3.335707 57.403802 57.404720 57.408188 57.400617 57.381877 57.394780 57.381216 2.735478771009D+02 PT170.800S 2017-04-16T02:39:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br C C C C C C C H H H H H H H 0.018007 0.473038 -0.395098 -0.394308 -0.804493 -0.167785 -0.167847 -0.240714 0.244788 0.244829 0.225961 0.225906 0.239823 0.248965 0.248929 0.00000 -9.91662 -9.90050 -0.79963 -0.75146 -0.69510 -0.68840 -0.61965 -0.56174 -0.53233 -0.45744 -0.42774 -0.41435 -0.38739 -0.38146 -0.36837 -0.35022 -0.33676 -0.31417 -0.31227 -0.27048 -0.25279 -0.23807 -0.21341 -0.05031 -0.04617 -0.04452 0.04520 0.05288 0.05962 0.08561 0.08860 0.10547 0.13090 0.14644 0.15359 0.15456 0.17279 0.17300 0.19637 0.20182 0.24199 0.24907 0.27720 0.29456 0.30138 0.32503 0.33350 0.34233 0.34905 0.35340 0.38099 0.39131 0.39399 0.41067 0.41259 0.41678 0.42221 0.43529 0.43663 0.46537 0.48608 0.53732 0.55237 0.61215 0.62488 0.65567 0.71710 0.74186 0.74528 0.88278 0.91624 0.94323 0.95295 0.97553 1.02453 1.06573 1.07327 1.14887 1.16509 1.25774 1.30160 1.43057 7.40571 22.27624 22.50533 22.55484 22.60011 22.64320 22.67000 22.76450 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 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 -9.96180 -9.92706 -9.92143 -9.92142 -9.91664 -9.91662 -9.90050 -0.79963 -0.75146 -0.69510 -0.68840 -0.61965 -0.56174 -0.53233 -0.45744 -0.42774 -0.41435 -0.38739 -0.38146 -0.36837 -0.35022 -0.33676 -0.31417 -0.31227 -0.27048 -0.25279 -0.23807 -0.21341 -0.05031 -0.04617 -0.04452 0.04520 0.05288 0.05962 0.08561 0.08860 0.10547 0.13090 0.14644 0.15359 0.15456 0.17279 0.17300 0.19637 0.20182 0.24199 0.24907 0.27720 0.29456 0.30138 0.32503 0.33350 0.34233 0.34905 0.35340 0.38099 0.39131 0.39399 0.41067 0.41259 0.41678 0.42221 0.43529 0.43663 0.46537 0.48608 0.53732 0.55237 0.61215 0.62488 0.65567 0.71710 0.74186 0.74528 0.88278 0.91624 0.94323 0.95295 0.97553 1.02453 1.06573 1.07327 1.14887 1.16509 1.25774 1.30160 1.43057 7.40571 22.27624 22.50533 22.55484 22.60011 22.64320 22.67000 22.76450 0.00020 -0.00023 -0.00002 -0.00024 -0.00002 -0.00030 -0.00014 0.19780 0.44051 0.30044 0.00001 -0.17218 -0.00001 -0.08702 0.12801 0.00001 0.04711 0.00000 0.00509 -0.09428 -0.00001 0.00008 -0.03077 -0.00007 0.00003 0.00000 0.00000 -0.00002 0.00004 -0.03890 -0.19161 0.00000 0.00107 -0.00863 0.00537 -0.02653 0.00796 0.03212 -0.00032 0.04591 0.00174 0.00116 0.05618 0.00148 0.10991 -0.00389 0.00011 -0.00678 -0.00001 -0.00273 -0.00009 0.15206 -0.00067 0.12675 -0.00057 0.02876 0.00941 0.00020 -0.02870 -0.00079 0.06303 0.02984 0.05076 -0.00134 0.00012 -0.00596 0.00016 -0.03461 -0.02870 -0.00013 0.00005 -0.10734 0.14448 0.00319 -0.01561 0.00106 0.00007 0.00219 0.03650 0.00002 -0.02670 0.00059 -0.00043 0.04888 0.01283 -0.00004 0.00523 -2.29834 0.03385 -0.03992 -0.00001 -0.01968 -0.02005 0.00001 0.01433 0.00013 0.00025 0.00014 0.00165 0.00003 0.00054 0.00058 0.09582 0.27412 0.22186 0.00001 -0.15990 -0.00001 -0.11800 0.12951 0.00001 0.07819 -0.00001 0.00876 -0.09698 -0.00003 -0.00118 -0.02167 -0.00004 0.00076 0.00000 0.00000 -0.00041 0.00012 -0.10607 -0.51998 0.00000 0.00156 -0.17146 0.02447 0.10809 0.06978 0.31592 0.00030 -0.09335 -0.00385 0.00141 0.06274 0.00587 0.46265 -0.01645 0.00057 0.27649 -0.00109 -0.09136 -0.00145 0.75233 -0.00948 1.31516 -0.00674 0.21824 0.04013 0.00033 0.17293 -0.00509 0.44093 0.25961 0.93487 -0.02670 0.05586 0.07901 -0.00145 0.35503 -0.31668 -0.00109 0.00102 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-0.00256 0.25258 -1.74103 0.26088 -0.56099 -0.45077 -0.43243 -0.10944 -0.13117 -0.14569 0.98169 -1.40543 1.47389 -2.32583 2.02367 1.15664 0.34059 -0.92904 0.36818 0.32102 -0.88624 1.05455 0.19862 1.46003 0.99914 0.59121 1.98239 -1.58892 1.30421 2.51701 2.66929 -0.80187 -0.06571 -0.10383 0.13450 -0.02921 -0.00156 0.02676 0.08681 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21381 0.78308 0.93211 1.37243 1.35660 0.17729 0.54544 0.56040 0.00756 0.02963 0.02207 1.17444 0.81409 0.75954 0.38298 0.90205 0.91345 0.75224 -0.12711 -0.22479 0.20798 1.17441 0.81408 0.75421 0.54294 0.91114 0.93132 0.76513 0.08604 0.14520 0.24887 1.17441 0.81408 0.75420 0.54298 0.91115 0.93133 0.76515 0.08556 0.14498 0.24882 1.17419 0.81434 0.72364 0.73047 0.86862 0.93597 0.92669 0.14156 0.25206 0.23236 1.17440 0.81410 0.75669 0.51229 0.91764 0.92700 0.76674 -0.01343 0.09493 0.22655 1.17440 0.81410 0.75669 0.51229 0.91766 0.92699 0.76673 -0.01347 0.09506 0.22656 1.17454 0.81403 0.74929 0.65733 0.75027 0.94701 0.82473 -0.01860 0.03641 0.27240 0.51511 0.24796 0.51511 0.24798 0.50959 0.26364 0.50962 0.26367 0.50656 0.25460 0.51239 0.23944 0.51239 0.23944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br C C C C C C C H H H H H H H -0.000423 0.445129 -0.373340 -0.372635 -0.799901 -0.176908 -0.177019 -0.207400 0.236922 0.236910 0.226770 0.226716 0.238834 0.248174 0.248170 0.00000 1.05658483e+00 3.17563810e-04 -1.75300716e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6856 0.0008 -0.0446 2.6859 -56.5115 -50.5144 -60.6151 0.0020 -0.1399 0.0000 -0.6311 5.3659 -4.7348 0.0020 -0.1399 0.0000 98.7926 -0.0053 -0.4860 28.6280 0.0055 -0.1400 29.9357 0.0106 0.9496 0.0001 -1659.2026 -291.8079 -80.4975 0.0046 -3.7964 -0.0299 0.0004 -6.5602 -0.0007 -329.2675 -305.0388 -75.5789 0.0006 1.5582 0.0312 0 -283.9435382 9.536E-9 5.619E-4 -0.4692329,3.9894231,-3.5201902,0.001491,-0.1040408,0.0000139 C01 [X(C7H7Br1)] 1.0565848 0.0003176 -0.0175301 @ -0.000760449 0.000000417 -0.000025802 0.000289555 0.000005412 0.000040376 -0.000053754 0.000786480 -0.000071103 -0.000056307 -0.000790861 -0.000071183 -0.000325357 -0.000005125 0.000476632 -0.001116095 -0.000581380 -0.000012861 -0.001116453 0.000584291 -0.000013002 0.002854888 -0.000002678 0.000032351 0.000156707 0.000059311 0.000061147 0.000157227 -0.000059582 0.000060731 -0.000075371 -0.000087987 -0.000248555 -0.000077725 0.000090563 -0.000247477 0.000022674 0.000000878 0.000002115 0.000049837 0.000449929 0.000008201 0.000050626 -0.000449667 0.000008430 163.97889999999995 AuxInfo=1/0/N:5,3,4,6,7,2,8,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s3;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000007805 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H7Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 163.97889999999995 0 1 AuxInfo=1/0/N:5,3,4,6,7,2,8,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s3;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11390.inp" -scrdir="/scratch/" chk=000007805-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 000007805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 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 (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| 0.002854 0.000562 0.009185 0.003290 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.612852e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 306.4489276080 95 215 95 28 28 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:5,3,4,6,7,2,8,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s3;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.803439 0.000000 4.250474 1.418985 0.000000 4.250460 1.419021 2.432765 0.000000 6.322931 1.519668 2.558098 2.558025 0.000000 2.928552 2.470853 1.413793 2.823192 3.864133 0.000000 2.928564 2.470849 2.823182 1.413761 3.864056 2.454664 0.000000 1.964330 2.839111 2.434096 2.434098 4.358614 1.410260 1.410284 0.000000 5.095276 2.181560 1.096449 3.431377 2.767854 2.166957 3.919555 3.422607 0.000000 5.095265 2.181598 3.431377 1.096453 2.767723 3.919569 2.166935 3.422616 4.345732 0.000000 6.812128 2.181749 3.430042 2.725673 1.104455 4.620064 4.119445 4.878520 3.760278 2.528689 0.000000 6.812156 2.181755 2.724048 3.431378 1.104433 4.118393 4.621042 4.878538 2.525553 3.762433 1.786009 0.000000 6.786366 2.177758 3.089460 3.086171 1.107241 4.358770 4.356390 4.855780 3.204813 3.199140 1.781748 1.781784 0.000000 3.033520 3.460293 2.181987 3.917919 4.739071 1.094735 3.447149 2.181425 2.495511 5.014296 5.568849 4.820629 5.191727 0.000000 3.033500 3.460305 3.917911 2.181971 4.738983 3.447136 1.094737 2.181431 5.014283 2.495503 4.822259 5.570303 5.188207 4.352672 0.000000 C7H7Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:5,3,4,6,7,2,8,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s3;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 5.3799111 0.6091108 0.5490696 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= 1891 NPrTT= 9354 LenC2= 1877 LenP2D= 7075. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 9.77D-04 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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= 95 95 95 95 95 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -283.805919195561 -283.847811303865 -0.041892108303 -283.940804108423 -0.092992804558 -283.938822241578 0.001981866845 -283.943083128516 -0.004260886938 -283.943531710249 -0.000448581733 -283.943537533786 -0.000005823537 -283.943538245841 -0.000000712055 -283.943538278956 -0.000000033115 -283.943538281628 -0.000000002672 -283.943538281917 -0.000000000289 -283.943538281941 -0.000000000024 -283.943538281937 0.000000000003 -283.943538282 13 2.735478765680e+02 -1.266125146245e+03 4.021848037873e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11364492. IVT= 47141 IEndB= 47141 NGot= 2818572288 MDV= 2808126068 LenX= 2808126068 LenY= 2808116602 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572039 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11357088. 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.91D-15 2.08D-09 XBig12= 2.51D+02 1.04D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.91D-15 2.08D-09 XBig12= 5.31D+01 1.96D+00. 45 vectors produced by pass 2 Test12= 3.91D-15 2.08D-09 XBig12= 7.31D-01 2.18D-01. 45 vectors produced by pass 3 Test12= 3.91D-15 2.08D-09 XBig12= 7.34D-04 5.60D-03. 29 vectors produced by pass 4 Test12= 3.91D-15 2.08D-09 XBig12= 7.17D-08 4.49D-05. 5 vectors produced by pass 5 Test12= 3.91D-15 2.08D-09 XBig12= 5.33D-12 3.97D-07. 1 vectors produced by pass 6 Test12= 3.91D-15 2.08D-09 XBig12= 6.34D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 215 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.053 -0.008 82.516 0.454 0.000 38.231 240.968 -0.019 166.918 0.754 0.000 55.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT222.300S 2017-04-16T02:39:48.000+02:00 -9.96180 -9.92706 -9.92143 -9.92142 -9.91664 -9.91662 -9.90050 -0.79963 -0.75146 -0.69510 -0.68840 -0.61965 -0.56174 -0.53233 -0.45744 -0.42774 -0.41435 -0.38739 -0.38146 -0.36837 -0.35022 -0.33676 -0.31417 -0.31227 -0.27048 -0.25279 -0.23807 -0.21341 -0.05031 -0.04617 -0.04452 0.04520 0.05288 0.05962 0.08561 0.08860 0.10547 0.13090 0.14644 0.15359 0.15456 0.17279 0.17300 0.19637 0.20182 0.24199 0.24907 0.27720 0.29456 0.30138 0.32503 0.33350 0.34233 0.34905 0.35340 0.38099 0.39131 0.39399 0.41067 0.41259 0.41678 0.42221 0.43529 0.43663 0.46537 0.48608 0.53732 0.55237 0.61215 0.62488 0.65567 0.71710 0.74186 0.74528 0.88278 0.91624 0.94323 0.95295 0.97553 1.02453 1.06573 1.07327 1.14887 1.16510 1.25774 1.30160 1.43057 7.40571 22.27624 22.50533 22.55484 22.60011 22.64320 22.67000 22.76450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br C C C C C C C H H H H H H H -0.000423 0.445121 -0.373334 -0.372630 -0.799901 -0.176909 -0.177019 -0.207399 0.236920 0.236909 0.226770 0.226716 0.238835 0.248174 0.248170 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br C C C C C C C -0.000423 0.445121 -0.136413 -0.135721 -0.107580 0.071265 0.071151 -0.207399 0.00000 1.05649879e+00 -3.13311442e-04 2.22020734e-02 1.39053223e+02 -7.95283963e-03 8.25159739e+01 4.54227360e-01 4.10918847e-04 3.82308082e+01 -9.4083 -2.5228 0.0003 0.0005 0.0006 25.5378 40.0472 101.5260 201.4115 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 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 38.8645 101.5236 201.4100 275.6550 284.6502 352.3901 406.5137 483.2405 576.9157 625.5890 699.9156 780.5895 811.6002 832.8305 948.3987 969.5187 985.3002 994.6065 1047.9987 1061.4143 1116.4308 1189.0266 1218.0268 1295.8669 1361.4550 1388.1190 1397.9734 1470.5859 1473.8726 1474.6830 1579.8230 1599.1229 2976.2263 3058.2781 3083.9038 3128.7752 3130.5452 3158.7324 3162.3574 1.0346 4.4039 4.8482 9.5302 4.3019 2.7111 2.8734 2.6954 5.5328 6.9683 3.3688 4.8561 1.3586 1.2483 1.2972 1.3749 1.4053 5.0352 1.5589 2.6199 1.3097 1.1124 3.0277 1.2643 5.9335 2.9943 1.2225 1.0909 2.4033 1.0610 6.4183 6.1721 1.0381 1.0958 1.0997 1.0892 1.0890 1.0955 1.0967 0.0009 0.0267 0.1159 0.4267 0.2054 0.1984 0.2798 0.3709 1.0850 1.6068 0.9723 1.7433 0.5273 0.5101 0.6874 0.7614 0.8038 2.9348 1.0088 1.7390 0.9618 0.9266 2.6465 1.2509 6.4799 3.3994 1.4076 1.3899 3.0760 1.3595 9.4381 9.2992 5.4178 6.0387 6.1622 6.2820 6.2882 6.4402 6.4621 0.5732 0.5748 0.0618 3.3184 0.4993 0.2097 0.0115 31.4241 12.7133 0.1284 0.1284 12.0526 63.5898 0.0012 1.0784 0.0107 0.4812 44.3050 20.9747 23.2883 9.9561 1.2232 3.3826 0.1707 0.0101 2.8060 11.6182 14.0838 82.7943 15.8469 0.7781 3.4313 33.2140 21.8836 17.6264 10.5855 12.8949 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