Gaussian 09 GINC-KIMIK2110 CBGUSER 000011847 EM64L-G09RevD.01 17-Apr-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 247.87159999999994 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrOC3C3C3C3C3C3HHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s7;s8;s9;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13092.inp" -scrdir="/scratch/" chk=000011847.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 000011847 1 2 3 4 5 6 7 8 9 10 11 12 13 79 79 16 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 5 6 7 7 8 8 9 5 6 4 13 5 6 7 8 9 10 9 11 12 1.8962 1.896 1.3653 0.9728 1.395 1.3949 1.3949 1.3949 1.3948 1.087 1.3949 1.087 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 1 1 4 2 2 4 5 5 9 6 6 9 7 7 8 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 5 6 6 4 7 7 4 8 8 9 10 10 9 11 11 8 12 12 108.4657 119.9902 120.0213 119.9886 121.3865 118.607 120.0064 121.329 118.6701 120.0009 120.0035 121.0472 118.9493 120.007 121.0408 118.9523 119.9936 120.0071 119.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 3 3 6 6 3 3 5 5 1 1 4 4 2 2 4 4 5 5 10 10 6 6 11 11 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 1 7 1 7 2 8 2 8 9 10 9 10 9 11 9 11 8 12 8 12 7 12 7 12 179.9907 0.0005 0.0535 -179.995 -179.9563 -0.0047 -0.0415 179.9949 179.9683 0.0047 179.9529 -0.035 0.0 -179.9879 -179.9645 0.0281 0.0 179.9926 0.0047 -179.9973 179.9929 -0.0092 -0.0047 179.9973 -179.9975 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 13 13 13 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= 1830 NPrTT= 8949 LenC2= 1813 LenP2D= 6883. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 100 RedAO= T EigKep= 6.50D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02151 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.14449 0.16000 0.16000 0.16266 0.18489 0.18804 0.20919 0.22283 0.23586 0.25000 0.25112 0.26817 0.35158 0.35210 0.35289 0.42346 0.43229 0.46083 0.46480 0.46873 0.47654 0.51870 0.53717 RFO step: Lambda=-3.82051375D-05 EMin= 2.15079463D-02 1 2 3 0.00254297 0.00000970 0.00000000 0.00000554 0.00000237 0.00000237 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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 3.68171 3.71533 2.62470 1.87798 2.68346 2.68841 2.66255 2.65989 2.67317 2.06714 2.67101 2.06693 2.06715 1.92833 2.06926 2.15678 2.05714 2.07954 2.09257 2.11108 2.06393 2.09217 2.12708 2.09401 2.08758 2.10159 2.07862 2.09886 2.10570 2.09844 2.09307 2.09168 -3.14153 0.00006 0.00006 -3.14153 -3.14153 0.00007 -0.00005 3.14154 3.14154 -0.00006 3.14157 -0.00004 -0.00003 3.14155 -3.14158 0.00003 0.00001 -3.14156 -0.00002 3.14156 3.14159 -0.00001 0.00003 -3.14155 -3.14159 0.00002 -0.00024 0.00074 -0.00110 0.00100 -0.00012 -0.00087 -0.00097 -0.00120 -0.00077 -0.00027 -0.00079 -0.00035 -0.00011 -0.00026 0.00060 0.00079 -0.00139 -0.00066 0.00003 0.00063 -0.00125 -0.00002 0.00127 -0.00004 -0.00016 0.00020 -0.00041 0.00000 0.00042 -0.00006 0.00003 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 0.00038 0.00124 -0.00112 0.00050 0.00072 -0.00218 -0.00080 -0.00121 0.00004 0.00015 0.00041 -0.00003 0.00018 -0.00712 0.00201 -0.00003 -0.00198 -0.00159 0.00041 0.00117 -0.00510 0.00243 0.00267 -0.00078 -0.00102 0.00180 -0.00152 -0.00084 0.00235 0.00043 -0.00034 -0.00009 0.00001 0.00001 -0.00006 -0.00001 -0.00005 -0.00001 0.00005 0.00001 0.00004 0.00001 0.00005 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00102 0.00503 -0.00121 0.00232 -0.00041 0.00004 -0.00160 -0.00194 -0.00168 -0.00094 -0.00207 -0.00105 -0.00039 0.00427 0.00096 0.00441 -0.00537 -0.00236 -0.00006 0.00242 -0.00241 -0.00192 0.00433 0.00051 -0.00066 0.00016 -0.00125 0.00017 0.00107 -0.00065 0.00048 0.00017 -0.00004 -0.00002 0.00002 -0.00004 0.00000 -0.00006 -0.00001 0.00003 0.00001 0.00005 -0.00004 0.00000 0.00002 0.00006 0.00004 0.00000 0.00000 -0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00000 -0.00064 0.00627 -0.00234 0.00281 0.00032 -0.00214 -0.00240 -0.00315 -0.00164 -0.00080 -0.00166 -0.00108 -0.00022 -0.00284 0.00297 0.00437 -0.00734 -0.00395 0.00035 0.00359 -0.00752 0.00051 0.00701 -0.00028 -0.00168 0.00196 -0.00276 -0.00066 0.00342 -0.00022 0.00014 0.00008 -0.00003 -0.00002 -0.00004 -0.00006 -0.00005 -0.00007 0.00003 0.00005 0.00005 0.00006 0.00001 0.00004 0.00003 0.00006 0.00001 -0.00003 -0.00001 -0.00004 0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 -0.00001 3.68107 3.72160 2.62236 1.88080 2.68378 2.68627 2.66015 2.65674 2.67153 2.06634 2.66935 2.06585 2.06693 1.92549 2.07223 2.16115 2.04980 2.07559 2.09292 2.11467 2.05641 2.09268 2.13409 2.09373 2.08590 2.10356 2.07586 2.09820 2.10913 2.09822 2.09321 2.09176 -3.14156 0.00005 0.00002 -3.14159 -3.14158 0.00000 -0.00002 3.14159 3.14158 0.00000 3.14157 -0.00001 0.00000 -3.14158 -3.14158 0.00000 0.00000 3.14158 0.00001 -3.14159 3.14159 -0.00001 -0.00001 3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001390 0.000506 0.008275 0.002549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.248977e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 5 6 7 7 8 8 9 5 6 4 13 5 6 7 8 9 10 9 11 12 1.9483 1.9661 1.3889 0.9938 1.42 1.4226 1.409 1.4076 1.4146 1.0939 1.4134 1.0938 1.0939 -DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0011|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.001|-DE/DX = -0.0012|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 3 3 5 1 1 4 2 2 4 5 5 9 6 6 9 7 7 8 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 5 6 6 4 7 7 4 8 8 9 10 10 9 11 11 8 12 12 110.4851 118.5601 123.5742 117.8657 119.1488 119.8953 120.9559 118.2545 119.8726 121.8729 119.9777 119.6098 120.4125 119.0963 120.2557 120.6479 120.2315 119.9242 119.8443 -DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0008|-DE/DX = -0.0014|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = 0.0013|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 13 13 3 3 6 6 3 3 5 5 1 1 4 4 2 2 4 4 5 5 10 10 6 6 11 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 1 7 1 7 2 8 2 8 9 10 9 10 9 11 9 11 8 12 8 12 7 12 7 -179.9963 0.0036 0.0036 -179.9963 -179.9963 0.0038 -0.0031 179.9969 179.9968 -0.0032 179.9984 -0.0026 -0.0016 -180.0026 -179.9995 0.0019 0.0005 180.0019 -0.0012 -180.0017 179.9998 -0.0008 0.0018 180.0023 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.87159999999994 AuxInfo=1/0/N:9,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrOC3C3C3C3C3C3HHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s7;s8;s9;s3;/rC:;;;;;;;;;;;;; 0.000000 5.744300 0.000000 3.095842 3.094934 0.000000 2.880376 2.879419 1.365300 0.000000 1.896167 4.179773 2.390390 1.394969 0.000000 4.180457 1.896000 2.390748 1.394949 2.416000 0.000000 2.841480 4.685480 3.662628 2.416175 1.394900 2.789787 0.000000 4.685494 2.842228 3.662814 2.416091 2.789661 1.394900 2.415900 0.000000 4.153717 4.154315 4.155300 2.790000 2.416005 2.416139 1.394812 1.394919 0.000000 2.955824 5.772118 4.552195 3.408149 2.165924 3.876633 1.086976 3.393787 2.143534 0.000000 5.772192 2.957140 4.552515 3.408106 3.876577 2.165915 3.393855 1.087046 2.143718 4.278500 0.000000 4.995052 4.995834 5.241400 3.876100 3.400283 3.400343 2.154146 2.154159 1.086100 2.464137 2.464198 0.000000 4.067363 2.436521 0.972843 1.910985 3.187669 2.388429 4.326948 3.776992 4.558002 5.300412 4.494663 5.625914 0.000000 1.8857956 0.3656449 0.3062624 -9.92787 -9.92210 -1.01252 -0.83081 -0.79970 -0.75919 -0.69801 -0.68224 -0.59024 -0.56943 -0.52161 -0.46829 -0.44972 -0.41567 -0.40295 -0.39997 -0.36263 -0.34904 -0.32342 -0.32262 -0.31729 -0.29000 -0.27877 -0.25595 -0.22936 -0.21461 -0.06462 -0.06198 -0.04410 -0.02528 0.01811 0.03697 0.04393 0.04919 0.05915 0.06083 0.07972 0.08891 0.12153 0.13518 0.15044 0.17296 0.20386 0.21372 0.23740 0.24596 0.27868 0.32526 0.32557 0.33996 0.34173 0.34293 0.35700 0.37157 0.38295 0.38545 0.38767 0.39778 0.40913 0.41705 0.42602 0.43155 0.44695 0.46834 0.49015 0.50962 0.53147 0.56171 0.60152 0.61607 0.67805 0.70592 0.72371 0.75515 0.77194 0.86541 0.90732 0.91153 0.97965 0.98910 1.06607 1.07128 1.12124 1.21885 1.40564 1.73473 7.47075 8.54804 22.23872 22.51557 22.53996 22.63452 22.64254 22.77323 41.51968 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 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 -18.80926 -9.99709 -9.97334 -9.96796 -9.93054 -9.92787 -9.92210 -1.01252 -0.83081 -0.79970 -0.75919 -0.69801 -0.68224 -0.59024 -0.56943 -0.52161 -0.46829 -0.44972 -0.41567 -0.40295 -0.39997 -0.36263 -0.34904 -0.32342 -0.32262 -0.31729 -0.29000 -0.27877 -0.25595 -0.22936 -0.21461 -0.06462 -0.06198 -0.04410 -0.02528 0.01811 0.03697 0.04393 0.04919 0.05915 0.06083 0.07972 0.08891 0.12153 0.13518 0.15044 0.17296 0.20386 0.21372 0.23740 0.24596 0.27868 0.32526 0.32557 0.33996 0.34173 0.34293 0.35700 0.37157 0.38295 0.38545 0.38767 0.39778 0.40913 0.41705 0.42602 0.43155 0.44695 0.46834 0.49015 0.50962 0.53147 0.56171 0.60152 0.61607 0.67805 0.70592 0.72371 0.75515 0.77194 0.86541 0.90732 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0.08215 1.85661 0.54841 0.70898 0.37203 0.32932 1.27818 0.14791 -0.47548 -0.12414 0.00916 0.37244 -0.76694 -0.52559 -0.00313 -0.02834 0.04833 0.01428 0.05869 0.03111 -0.01142 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21314 0.79370 1.00843 1.29850 1.35841 0.22516 0.44022 0.54029 0.01612 0.02081 0.02125 1.21399 0.79746 1.02658 1.27677 1.37010 0.22896 0.43794 0.54527 0.01092 0.01236 0.01837 1.13225 0.85945 0.94859 0.89165 1.14468 1.03121 1.30478 0.30098 0.25596 0.51307 1.17433 0.81393 0.77475 0.22354 0.94909 0.79121 0.84207 -0.34640 0.03266 0.15258 1.17436 0.81401 0.73663 0.70489 0.81457 0.91910 0.85984 -0.05269 0.11971 0.28795 1.17434 0.81402 0.73501 0.69669 0.79961 0.91986 0.88398 -0.06717 0.19150 0.30989 1.17437 0.81407 0.75777 0.49308 0.95390 0.90797 0.76609 0.11474 -0.02236 0.21560 1.17436 0.81409 0.75710 0.49092 0.95362 0.90499 0.77116 0.11799 -0.02081 0.21496 1.17435 0.81417 0.75483 0.50093 0.90773 0.94663 0.78114 -0.04730 0.17206 0.24319 0.51518 0.22684 0.51572 0.23046 0.51731 0.23601 0.48654 0.16939 -1.7191 -1.8045 0.0006 2.4923 -68.0068 -64.5103 -73.6708 -4.4426 0.0014 -0.0009 0.7225 4.2190 -4.9415 -4.4426 0.0014 -0.0009 -0.6248 -61.5463 -0.0448 -11.0430 -15.1519 0.0006 0.4485 -13.5559 -0.0106 0.0047 -1692.3031 -673.0388 -92.1630 3.7946 -0.0021 -26.7684 -0.0451 -0.0092 -0.0323 -378.9657 -326.4499 -148.0592 0.0152 0.0068 0.9606 0 0 0 0 0 0 0 0 0 0 0 0 0 247.87159999999994 AuxInfo=1/0/N:9,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrOC3C3C3C3C3C3HHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s7;s8;s9;s3;/rC:;;;;;;;;;;;;; 0.000000 5.816852 0.000000 3.071016 3.173908 0.000000 2.916741 2.921899 1.388931 0.000000 1.948276 4.245712 2.414843 1.420028 0.000000 4.238138 1.966066 2.477606 1.422648 2.434931 0.000000 2.918443 4.776145 3.712872 2.461697 1.408962 2.810147 0.000000 4.778521 2.933138 3.760683 2.473836 2.830246 1.407552 2.451987 0.000000 4.245241 4.253624 4.234432 2.846216 2.444986 2.431853 1.414579 1.413439 0.000000 3.012294 5.869978 4.582626 3.447517 2.169048 3.904014 1.093881 3.444953 2.182715 0.000000 5.872275 3.034631 4.648604 3.460997 3.923999 2.174620 3.446610 1.093773 2.184104 4.354411 0.000000 5.095683 5.108699 5.328202 3.940099 3.435241 3.424691 2.177491 2.175607 1.093888 2.514020 2.515383 0.000000 4.064699 2.548561 0.993786 1.970495 3.252631 2.536256 4.429718 3.936144 4.697852 5.384853 4.651328 5.777229 0.000000 1.7743776 0.3566219 0.2969413 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= 100 100 100 100 100 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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= 1830 NPrTT= 8949 LenC2= 1812 LenP2D= 6847. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 100 RedAO= T EigKep= 7.17D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -332.449912791539 -332.477758408046 -0.027845616507 -332.593551917670 -0.115793509624 -332.592590024561 0.000961893109 -332.599639849097 -0.007049824536 -332.599910317721 -0.000270468624 -332.599929409970 -0.000019092249 -332.599930038347 -0.000000628376 -332.599930193468 -0.000000155121 -332.599930202139 -0.000000008672 -332.599930204508 -0.000000002369 -332.599930204680 -0.000000000172 -332.599930204690 -0.000000000010 -332.599930204691 -0.000000000001 -332.599930205 14 3.138222283538e+02 -1.497170153576e+03 4.846587715511e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727295. IVT= 49976 IEndB= 49976 NGot= 2818572288 MDV= 2805768538 LenX= 2805768538 LenY= 2805758097 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.76349352e-01 -7.09940689e-01 2.26672953e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 8 6 6 6 6 6 6 1 1 1 1 0.015119743 0.012633530 -0.000012206 -0.020837719 0.014601700 -0.000005627 0.022276048 0.014062068 0.000009510 -0.002502298 0.013970551 -0.000038681 0.003980560 -0.011582537 0.000035113 0.002927098 -0.027470632 0.000020694 0.007811956 -0.006896676 0.000006397 -0.010963167 -0.008085603 0.000006034 -0.000779502 -0.008821270 -0.000022135 0.005507124 0.000371580 -0.000001243 -0.005272391 -0.000398897 0.000001274 -0.000210082 -0.005100783 0.000000221 -0.017057369 0.012716967 0.000000649 0.027470632 0.009811015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -332.607037130260 -332.607412757470 -0.000375627210 -332.607372348322 0.000040409148 -332.607430200096 -0.000057851774 -332.607431007093 -0.000000806997 -332.607431275949 -0.000000268856 -332.607431285272 -0.000000009322 -332.607431288612 -0.000000003340 -332.607431288789 -0.000000000177 -332.607431288794 -0.000000000006 -332.607431288800 -0.000000000006 -332.607431289 11 3.132985283484e+02 -1.484359838353e+03 4.785929060378e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727295. IVT= 49976 IEndB= 49976 NGot= 2818572288 MDV= 2805768538 LenX= 2805768538 LenY= 2805758097 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= 5050 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 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 -18.814856 -10.005167 -9.983260 -9.976110 -9.938893 -9.935514 -9.931103 -0.999433 -0.820546 -0.785601 -0.752127 -0.695382 -0.682999 -0.586421 -0.567199 -0.518543 -0.465079 -0.445438 -0.411838 -0.397873 -0.394633 -0.361581 -0.349038 -0.325376 -0.319895 -0.310159 -0.286963 -0.276081 -0.255343 -0.231766 -0.217034 -0.081124 -0.065902 -0.053016 -0.040286 0.011476 0.038018 0.043106 0.049139 0.058257 0.059270 0.072478 0.077494 0.114110 0.128639 0.139949 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-0.03081 0.04479 -0.03540 -0.14111 0.25986 0.28046 0.17427 -0.00671 0.05472 -0.60653 -1.10667 0.85330 -0.04201 0.09798 0.04543 0.02204 0.00508 0.01193 -0.00335 0.00088 -0.01698 -0.00115 0.00047 -0.00079 0.00335 -0.00088 0.00165 -0.00056 0.00218 -0.01169 -0.00305 -0.01175 -0.00372 0.00258 -0.00910 0.00256 0.00511 -0.02155 -0.05693 0.01672 -0.09926 -0.10908 0.00000 0.02417 -0.05428 0.15012 0.00004 0.00001 -0.00966 0.00000 -0.01485 0.00000 0.00000 -0.13259 -0.00001 0.00001 0.06044 -0.14425 -0.00001 -0.07630 -0.18205 -0.15232 0.00004 0.23188 -0.00009 -0.75326 -0.07863 -0.30707 -0.60378 0.29371 -0.08503 -0.68131 -1.41781 0.00002 -1.39083 -0.00003 -0.84239 0.03644 0.00000 -1.84126 -0.67223 0.71618 0.00011 -0.33060 -0.00003 0.00045 -0.72276 -0.97480 0.00003 -0.11855 -0.00002 -0.00005 -1.09370 -0.69534 -1.29132 -2.72537 2.53703 -0.62255 -0.00003 0.20727 -0.88810 -0.29861 0.30058 0.07083 -0.40609 -1.77144 0.75553 -0.46587 0.18133 1.57781 3.56190 -2.84361 -0.30358 -0.54022 -0.73665 -0.07869 -0.07023 -0.16328 0.04598 0.03173 0.08645 -0.04543 0.00002 -0.00019 0.00001 0.00002 -0.00035 -0.00035 -0.00014 -0.00007 0.02490 -0.00940 -0.03875 -0.06643 0.00219 -0.08094 -0.08278 0.02874 -0.11568 0.13230 0.03553 0.03752 -0.00002 -0.18158 -0.11384 -0.04026 -0.00001 0.00000 0.03275 0.00000 0.01894 0.00000 0.00000 -0.04441 0.00000 0.00000 -0.00982 0.00205 0.00000 -0.00801 -0.00053 -0.01156 0.00000 0.03090 0.00000 -0.03919 0.06529 0.01619 -0.09539 0.03816 -0.09457 -0.10735 0.03214 0.00000 0.02009 -0.00001 0.01303 -0.04060 0.00004 0.11869 0.01372 0.06259 0.00001 -0.01111 0.00000 -0.07243 -0.01935 0.05057 0.00000 0.06488 0.00000 0.00001 0.13297 -0.15486 -0.09671 -0.01630 -0.02594 -0.10390 0.00000 0.01496 -0.01162 0.00290 0.00401 0.26078 0.00514 -0.13195 0.05260 -0.07786 -0.04341 -1.15378 0.00655 -1.03016 0.00835 0.05745 0.00170 0.01964 0.01549 -0.00019 0.00174 -0.00124 0.01403 -0.00124 0.00025 -0.00119 -0.00038 -0.00048 0.00212 0.00216 0.00131 -0.00106 0.01292 0.00124 0.00765 0.00835 0.00083 0.00927 -0.00140 -0.00089 -0.07258 0.08425 0.01219 0.02537 -0.00002 -0.15463 -0.08809 -0.02978 -0.00001 0.00000 0.05631 0.00000 0.04050 0.00000 0.00000 -0.07713 0.00000 0.00000 -0.03050 -0.01521 -0.00001 -0.09627 0.01862 -0.15469 0.00004 0.29651 -0.00007 -0.82373 0.52548 -0.30076 -0.80907 0.05649 -0.38305 -0.89990 0.32201 -0.00003 0.36888 -0.00005 0.19710 -0.55144 0.00062 2.86736 0.03981 -0.23091 -0.00002 0.28580 0.00004 -0.10385 -0.59790 1.11929 -0.00005 0.33627 0.00005 0.00009 1.49550 -1.02871 -0.47153 2.19776 0.59574 -2.38624 0.00008 0.04056 0.80145 -0.38786 -0.72923 -0.64612 0.22023 -0.12547 0.66422 0.90448 1.05836 3.37811 0.00132 3.41144 -0.40610 -0.46723 -0.04473 -0.05180 -0.14083 -0.00287 0.04470 -0.02422 -0.04563 -0.02140 0.00035 0.00012 0.00012 -0.00022 0.00011 -0.00001 0.00005 0.12309 -0.04259 0.01675 -0.00496 -0.08293 0.01203 0.13989 0.03537 0.15917 -0.05476 0.06495 -0.03568 -0.00551 0.00000 0.09509 -0.03929 -0.10611 -0.00003 0.00000 -0.01734 0.00000 0.02150 0.00000 0.00000 0.01847 0.00000 -0.00001 -0.00068 0.11564 0.00000 -0.00887 -0.03528 -0.05650 0.00001 0.15837 -0.00005 -0.02337 -0.02084 0.02698 0.10322 0.05000 0.06649 -0.04047 0.04445 0.00000 0.04278 0.00000 -0.02424 -0.09329 0.00009 -0.06036 -0.00314 0.05848 0.00000 -0.00067 -0.00001 -0.03974 0.04732 -0.02549 -0.00001 0.13071 0.00000 0.00000 0.09100 0.05558 0.09368 -0.02364 0.15050 -0.10846 -0.00004 0.01859 -0.40328 0.08701 -0.52985 0.17268 -0.35062 0.33649 -0.64983 -0.39015 0.80106 -0.02235 -0.00729 -0.00218 -0.62721 0.05348 0.02972 -0.00338 -0.00333 -0.00982 -0.00099 0.00739 -0.00488 -0.03073 0.00041 -0.00084 -0.00044 0.00140 0.00012 0.00056 0.00042 0.00614 -0.00925 0.01237 -0.00391 -0.02566 0.00651 0.07080 0.01072 0.09360 -0.03379 0.03734 -0.03941 0.00140 0.00000 0.07637 -0.02044 -0.07798 -0.00002 0.00000 0.06014 0.00000 0.01539 0.00000 0.00001 0.01849 -0.00001 -0.00002 0.01176 0.71279 -0.00002 -0.24452 -0.34536 -0.41790 0.00009 1.11755 -0.00032 -0.20854 -0.09749 -0.04404 0.91712 0.02140 0.47475 -0.46496 0.35468 0.00001 0.14135 0.00003 -0.20022 0.28239 -0.00032 0.12238 -0.12050 0.15853 0.00005 -0.04517 -0.00002 -0.39448 0.37889 -0.38728 0.00007 -0.31778 0.00000 0.00004 0.30325 -0.16556 0.48610 0.01018 0.35375 0.18879 0.00010 -0.35239 0.75272 0.01054 1.89121 -0.65196 0.07652 -0.30160 0.11922 1.20063 -0.08659 -0.37653 -0.05622 -0.03692 0.40881 -0.73454 -0.42388 -0.00232 -0.02496 0.04744 0.02201 -0.05006 0.03352 -0.00428 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21472 0.78659 1.01592 1.27859 1.35776 0.24457 0.43767 0.54780 0.01633 0.02076 0.02173 1.21549 0.78851 1.03112 1.25824 1.36751 0.25870 0.44717 0.55669 0.00987 0.01396 0.01959 1.13231 0.85940 0.95063 0.90205 1.14256 1.00785 1.30520 0.32025 0.25501 0.51551 1.17440 0.81400 0.77198 0.27540 0.93196 0.77989 0.83338 -0.30161 0.03108 0.16797 1.17446 0.81402 0.73927 0.70509 0.79186 0.90464 0.84812 -0.02232 0.10886 0.28455 1.17446 0.81403 0.73778 0.69599 0.76835 0.90179 0.87290 -0.02978 0.13506 0.30165 1.17440 0.81411 0.75738 0.51137 0.94757 0.89782 0.76403 0.10312 -0.01313 0.22065 1.17440 0.81412 0.75713 0.51338 0.94791 0.89462 0.76990 0.10124 -0.00312 0.22092 1.17439 0.81420 0.75464 0.51784 0.89531 0.94014 0.77671 -0.04585 0.16755 0.24741 0.51130 0.23442 0.51123 0.23547 0.51321 0.24322 0.47394 0.16775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O C C C C C C H H H H 0.057566 0.033146 -0.390779 0.521555 -0.348559 -0.372240 -0.177332 -0.190489 -0.242324 0.254280 0.253302 0.243567 0.358310 0.00000 -6.18690338e-01 -7.08589587e-01 6.27968580e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5726 -1.8011 0.0002 2.3910 -69.0758 -63.3119 -74.2594 -4.3905 0.0005 -0.0006 -0.1934 5.5705 -5.3771 -4.3905 0.0005 -0.0006 3.5330 -61.7769 0.0055 -11.1878 -17.0343 0.0024 1.2411 -14.5653 0.0032 0.0017 -1750.3712 -695.8850 -93.5779 2.6620 -0.0042 -32.0180 0.0223 -0.0049 0.0325 -389.6981 -336.1695 -155.8021 0.0063 0.0025 -0.1246 0 -332.6074313 6.915E-9 9.838E-4 -0.1437919,4.1415194,-3.9977275,-3.2642086,0.000394,-0.0004187 C01 [X(C6H4Br2O1)] -0.6186903 -0.7085896 0.0000628 @ -0.000300222 0.000040318 -0.000000935 -0.000473892 0.000659487 -0.000000725 0.001116902 -0.001359553 0.000002156 -0.001065491 0.003131762 0.000001170 -0.000600817 -0.002005344 -0.000001094 0.002768972 -0.002897115 -0.000000373 -0.000305850 0.000246026 -0.000000696 -0.000288079 0.000224358 -0.000001156 0.000093630 0.000956770 -0.000000407 -0.000155257 0.000285678 0.000000882 0.000196853 0.000349542 0.000000671 -0.000007747 0.000113511 0.000000907 -0.000979002 0.000254560 -0.000000400 247.87159999999994 AuxInfo=1/0/N:9,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrOC3C3C3C3C3C3HHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s7;s8;s9;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000011847 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H4Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.87159999999994 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrOC3C3C3C3C3C3HHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s7;s8;s9;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21316.inp" -scrdir="/scratch/" chk=000011847-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 000011847 1 2 3 4 5 6 7 8 9 10 11 12 13 79 79 16 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (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| 0.003132 0.000984 0.009605 0.003066 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.724424e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 359.8609846901 100 222 100 31 31 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 247.87159999999994 AuxInfo=1/0/N:9,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrOC3C3C3C3C3C3HHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s7;s8;s9;s3;/rC:;;;;;;;;;;;;; 0.000000 5.816852 0.000000 3.071015 3.173908 0.000000 2.916741 2.921899 1.388930 0.000000 1.948276 4.245712 2.414843 1.420029 0.000000 4.238138 1.966067 2.477606 1.422648 2.434931 0.000000 2.918443 4.776145 3.712871 2.461697 1.408961 2.810146 0.000000 4.778521 2.933138 3.760682 2.473836 2.830246 1.407551 2.451987 0.000000 4.245241 4.253625 4.234432 2.846217 2.444986 2.431853 1.414579 1.413440 0.000000 3.012295 5.869978 4.582625 3.447517 2.169047 3.904013 1.093881 3.444953 2.182715 0.000000 5.872275 3.034631 4.648603 3.460997 3.923999 2.174619 3.446610 1.093773 2.184105 4.354411 0.000000 5.095683 5.108699 5.328202 3.940099 3.435240 3.424690 2.177491 2.175607 1.093887 2.514019 2.515383 0.000000 4.064698 2.548561 0.993786 1.970494 3.252632 2.536256 4.429718 3.936144 4.697853 5.384852 4.651328 5.777229 0.000000 C6H4Br2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 247.87159999999994 AuxInfo=1/0/N:9,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrBrOC3C3C3C3C3C3HHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s7;s8;s9;s3;/rC:;;;;;;;;;;;;; 1.7743773 0.3566219 0.2969414 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= 1830 NPrTT= 8949 LenC2= 1812 LenP2D= 6847. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 100 RedAO= T EigKep= 7.17D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -332.472155456859 -332.488773303597 -0.016617846738 -332.599533591127 -0.110760287529 -332.598650530795 0.000883060331 -332.607069343000 -0.008418812205 -332.607410751948 -0.000341408949 -332.607430682920 -0.000019930971 -332.607431168746 -0.000000485827 -332.607431420023 -0.000000251276 -332.607431426613 -0.000000006591 -332.607431428941 -0.000000002328 -332.607431429211 -0.000000000270 -332.607431429220 -0.000000000009 -332.607431429223 -0.000000000003 -332.607431429 14 3.132985288732e+02 -1.484359863596e+03 4.785929186037e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727455. IVT= 50136 IEndB= 50136 NGot= 2818572288 MDV= 2805768378 LenX= 2805768378 LenY= 2805757937 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572054 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13707675. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 40 vectors produced by pass 0 Test12= 5.09D-15 2.38D-09 XBig12= 2.85D+02 1.02D+01. AX will form 40 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.09D-15 2.38D-09 XBig12= 4.98D+01 1.73D+00. 39 vectors produced by pass 2 Test12= 5.09D-15 2.38D-09 XBig12= 5.07D-01 1.07D-01. 39 vectors produced by pass 3 Test12= 5.09D-15 2.38D-09 XBig12= 8.65D-04 3.94D-03. 35 vectors produced by pass 4 Test12= 5.09D-15 2.38D-09 XBig12= 1.84D-07 5.06D-05. 7 vectors produced by pass 5 Test12= 5.09D-15 2.38D-09 XBig12= 1.40D-11 5.73D-07. 2 vectors produced by pass 6 Test12= 5.09D-15 2.38D-09 XBig12= 1.71D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 201 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.012 1.122 108.385 -0.003 0.004 33.630 267.626 5.841 223.124 0.000 0.016 45.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT222.900S 2017-04-17T02:21:35.000+02:00 -18.81486 -10.00517 -9.98326 -9.97611 -9.93889 -9.93551 -9.93110 -0.99943 -0.82055 -0.78560 -0.75213 -0.69538 -0.68300 -0.58642 -0.56720 -0.51854 -0.46508 -0.44544 -0.41184 -0.39787 -0.39463 -0.36158 -0.34904 -0.32538 -0.31989 -0.31016 -0.28696 -0.27608 -0.25534 -0.23177 -0.21703 -0.08112 -0.06590 -0.05302 -0.04029 0.01148 0.03802 0.04311 0.04914 0.05826 0.05927 0.07248 0.07749 0.11411 0.12864 0.13995 0.15784 0.20258 0.20553 0.22789 0.23622 0.27721 0.32483 0.32656 0.33717 0.34004 0.34096 0.34712 0.36190 0.37542 0.38154 0.38199 0.39566 0.40491 0.41268 0.41610 0.43542 0.44925 0.47021 0.48293 0.49521 0.53165 0.54262 0.58274 0.59817 0.67887 0.70278 0.71072 0.74545 0.75822 0.85065 0.90013 0.90650 0.97149 0.98892 1.05283 1.07305 1.11460 1.20764 1.39347 1.72301 7.14354 8.21120 22.23304 22.50874 22.52733 22.61597 22.62259 22.74357 41.50906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O C C C C C C H H H H 0.057566 0.033147 -0.390779 0.521557 -0.348559 -0.372245 -0.177333 -0.190489 -0.242324 0.254280 0.253302 0.243567 0.358310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br O C C C C C C 0.057566 0.033147 -0.032469 0.521557 -0.348559 -0.372245 0.076947 0.062812 0.001243 0.00000 6.20172512e-01 7.07292517e-01 6.26278462e-05 1.49012119e+02 1.12212687e+00 1.08384974e+02 -2.59303218e-03 3.72348966e-03 3.36296919e+01 -0.0001 0.0004 0.0006 3.2880 6.6423 12.7336 83.9977 129.9706 184.4564 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 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 83.9838 129.9703 184.4550 236.9493 256.5567 262.6329 311.1558 422.2743 494.3047 496.4817 538.6128 555.3392 690.6013 718.2085 762.7315 806.3725 896.9861 961.1420 1023.6688 1060.5401 1120.5208 1161.8253 1223.8132 1273.4413 1371.7297 1416.6421 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