Gaussian 09 GINC-KIMIK2025 CBGUSER 000292251 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.86029999999994 0 1 AuxInfo=1/0/N:8,9,6,7,5,1,2,4,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11BrBrOO1C3C3C3C3C3HH/rB:;;;s4;s1s5;s2s5;s3s6;s3s7;s8;s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28749.inp" -scrdir="/scratch/" chk=000292251.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292251 1 2 3 4 5 6 7 8 9 10 11 79 79 16 16 12 12 12 12 12 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 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 1 2 3 3 4 5 5 6 7 8 9 6 7 8 9 5 6 7 8 9 10 11 1.8801 1.8801 1.3823 1.3823 1.2032 1.49 1.49 1.3457 1.3457 1.0902 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 6 1 1 5 2 2 5 3 3 6 3 3 7 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 6 7 7 5 8 8 5 9 9 6 10 10 7 11 11 117.8407 124.3427 124.3432 111.3141 117.236 120.3963 122.3677 117.236 120.396 122.3681 123.0548 107.6511 129.2941 123.0546 107.6512 129.2942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 4 4 7 7 4 4 6 6 1 1 5 5 2 2 5 5 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 10 7 11 1 8 1 8 2 9 2 9 3 10 3 10 3 11 3 11 0.0094 -179.9926 -0.0113 179.99 -0.0239 179.9759 179.9784 -0.0219 0.0263 -179.9776 -179.976 0.0201 -179.992 0.0106 0.0083 -179.9892 179.9913 -0.0102 -0.0047 179.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 1596 NPrTT= 7915 LenC2= 1577 LenP2D= 6066. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 1.66D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00898 0.01258 0.01717 0.01873 0.02237 0.02267 0.02577 0.02620 0.15388 0.16000 0.19260 0.20309 0.20567 0.23334 0.23438 0.25000 0.25000 0.25932 0.31863 0.32993 0.34794 0.34857 0.46425 0.47375 0.52818 0.55705 0.81346 RFO step: Lambda=-1.14994750D-06. 1 2 0.00065094 0.00000045 0.00000032 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.65728 3.65728 2.63564 2.63564 2.38495 2.81299 2.81299 2.59105 2.59105 2.05970 2.05970 2.06483 2.17020 2.17020 1.94279 2.05659 2.07947 2.14712 2.05659 2.07947 2.14712 2.13226 1.94948 2.20145 2.13226 1.94948 2.20145 0.00000 -3.14157 0.00000 3.14157 0.00020 -3.14140 3.14153 -0.00007 -0.00020 3.14140 -3.14153 0.00007 -3.14156 0.00000 0.00004 -3.14158 3.14156 -0.00001 -0.00004 3.14158 -0.00022 -0.00022 -0.00016 -0.00016 0.00017 -0.00006 -0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00017 -0.00011 -0.00011 0.00021 0.00027 -0.00012 -0.00016 0.00027 -0.00012 -0.00016 -0.00003 -0.00009 0.00012 -0.00003 -0.00009 0.00012 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00005 -0.00005 -0.00016 -0.00016 0.00049 -0.00059 -0.00059 0.00004 0.00004 -0.00002 -0.00002 -0.00016 -0.00002 -0.00002 0.00005 0.00032 -0.00038 0.00006 0.00032 -0.00038 0.00006 0.00000 0.00015 -0.00015 0.00000 0.00015 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00107 -0.00107 -0.00023 -0.00023 -0.00005 0.00017 0.00017 -0.00001 -0.00001 0.00006 0.00006 0.00077 -0.00044 -0.00044 0.00088 0.00092 -0.00028 -0.00064 0.00092 -0.00028 -0.00064 -0.00019 -0.00062 0.00081 -0.00019 -0.00062 0.00081 -0.00008 -0.00016 0.00008 0.00017 -0.00082 -0.00075 0.00033 0.00041 0.00081 0.00075 -0.00034 -0.00041 -0.00011 -0.00002 -0.00019 -0.00010 0.00012 0.00003 0.00019 0.00009 -0.00112 -0.00112 -0.00039 -0.00039 0.00044 -0.00042 -0.00042 0.00003 0.00003 0.00004 0.00004 0.00061 -0.00046 -0.00046 0.00092 0.00124 -0.00066 -0.00058 0.00124 -0.00066 -0.00058 -0.00019 -0.00047 0.00066 -0.00019 -0.00047 0.00066 -0.00009 -0.00016 0.00009 0.00016 -0.00080 -0.00073 0.00033 0.00041 0.00079 0.00073 -0.00034 -0.00041 -0.00011 -0.00002 -0.00019 -0.00010 0.00012 0.00003 0.00019 0.00010 3.65616 3.65616 2.63524 2.63524 2.38539 2.81257 2.81257 2.59109 2.59109 2.05974 2.05974 2.06545 2.16974 2.16974 1.94371 2.05783 2.07881 2.14654 2.05783 2.07881 2.14654 2.13207 1.94901 2.20211 2.13207 1.94901 2.20211 -0.00008 3.14146 0.00008 -3.14146 -0.00060 3.14106 -3.14132 0.00034 0.00060 -3.14106 3.14132 -0.00034 3.14151 -0.00002 -0.00015 3.14150 -3.14151 0.00002 0.00015 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000109 0.002118 0.000651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.220229e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 5 5 6 7 8 9 6 7 8 9 5 6 7 8 9 10 11 1.9353 1.9353 1.3947 1.3947 1.2621 1.4886 1.4886 1.3711 1.3711 1.0899 1.0899 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 8 4 4 6 1 1 5 2 2 5 3 3 6 3 3 7 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 6 7 7 5 8 8 5 9 9 6 10 10 7 11 11 118.3063 124.3433 124.3433 111.3135 117.8342 119.1451 123.0207 117.8342 119.1451 123.0207 122.1695 111.6968 126.1338 122.1695 111.6968 126.1337 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 9 9 8 8 4 4 7 7 4 4 6 6 1 1 5 5 2 2 5 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 10 7 11 1 8 1 8 2 9 2 9 3 10 3 10 3 11 3 0.0001 180.0014 0.0 -180.0015 0.0116 180.0112 -180.0034 -0.0039 -0.0112 -180.0111 180.0038 0.0039 180.0017 0.0002 0.0021 180.0006 -180.0021 -0.0004 -0.0022 -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 0 251.86029999999994 AuxInfo=1/0/N:8,9,6,7,5,1,2,4,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11BrBrOO1C3C3C3C3C3HH/rB:;;;s4;s1s5;s2s5;s3s6;s3s7;s8;s9;/rC:;;;;;;;;;;; 0.000000 5.767470 0.000000 4.127724 4.127720 0.000000 3.104216 3.104221 4.102348 0.000000 2.884247 2.884243 2.899101 1.203247 0.000000 1.880063 4.210194 2.398137 2.385541 1.490017 0.000000 4.210191 1.880065 2.398134 2.385542 1.490012 2.460538 0.000000 2.811743 4.643488 1.382322 3.589602 2.485566 1.345722 2.763507 0.000000 4.643490 2.811740 1.382321 3.589603 2.485565 2.763511 1.345722 2.367780 0.000000 3.087027 5.712911 2.003281 4.570260 3.528407 2.203993 3.836122 1.090159 3.267272 0.000000 5.712914 3.087023 2.003282 4.570263 3.528406 3.836127 2.203994 3.267273 1.090159 4.006548 0.000000 1.8769417 0.3634222 0.3044694 -9.98806 -9.98804 -1.07356 -1.00248 -0.81731 -0.81533 -0.74399 -0.73253 -0.62481 -0.61014 -0.52413 -0.50854 -0.45167 -0.44437 -0.44409 -0.39230 -0.38821 -0.38378 -0.36072 -0.33975 -0.30295 -0.27617 -0.27044 -0.25650 -0.23595 -0.23214 -0.10212 -0.08280 -0.06889 -0.03991 0.03278 0.03469 0.04522 0.04579 0.04978 0.05114 0.05603 0.06206 0.10834 0.11479 0.15956 0.17782 0.21881 0.22554 0.24641 0.25144 0.28978 0.30913 0.31141 0.31210 0.32684 0.34596 0.37779 0.38584 0.38610 0.38974 0.41173 0.42280 0.43670 0.43921 0.45512 0.46317 0.48660 0.51743 0.55083 0.58995 0.60501 0.70776 0.73048 0.78087 0.78523 0.82626 0.84343 0.87746 0.91385 0.97628 0.99531 1.05794 1.13012 1.24942 1.61933 1.70956 7.06273 8.53868 22.24990 22.43868 22.52921 22.61218 22.63927 41.42967 41.55473 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 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 -18.88034 -18.76821 -10.01851 -10.01303 -10.01301 -9.98806 -9.98804 -1.07356 -1.00248 -0.81731 -0.81533 -0.74399 -0.73253 -0.62481 -0.61014 -0.52413 -0.50854 -0.45167 -0.44437 -0.44409 -0.39230 -0.38821 -0.38378 -0.36072 -0.33975 -0.30295 -0.27617 -0.27044 -0.25650 -0.23595 -0.23214 -0.10212 -0.08280 -0.06889 -0.03991 0.03278 0.03469 0.04522 0.04579 0.04978 0.05114 0.05603 0.06206 0.10834 0.11479 0.15956 0.17782 0.21881 0.22554 0.24641 0.25144 0.28978 0.30913 0.31141 0.31210 0.32684 0.34596 0.37779 0.38584 0.38610 0.38974 0.41173 0.42280 0.43670 0.43921 0.45512 0.46317 0.48660 0.51743 0.55083 0.58995 0.60501 0.70776 0.73048 0.78087 0.78523 0.82626 0.84343 0.87746 0.91385 0.97628 0.99531 1.05794 1.13012 1.24942 1.61933 1.70956 7.06273 8.53868 22.24990 22.43868 22.52921 22.61218 22.63927 41.42967 41.55473 0.00002 0.00009 -0.00030 -0.00006 -0.00028 -0.00035 -0.00009 0.00438 0.01838 0.26932 0.28738 0.25180 0.31043 -0.18583 0.03777 0.05450 0.06517 -0.00004 0.07547 0.13952 0.00002 0.01088 -0.07457 -0.02681 0.00001 0.00000 0.00518 -0.00905 0.00000 0.00000 0.00560 -0.00003 0.00001 -0.14549 0.15470 0.00003 -0.02082 0.02583 -0.03535 0.01082 -0.00001 -0.00001 0.02044 -0.01091 -0.00414 0.01391 0.02736 0.12048 0.00840 0.00000 0.07524 -0.12804 -0.00003 0.04863 -0.00002 0.09133 -0.00645 -0.06323 -0.06935 0.00005 0.08617 -0.00001 0.02282 0.00002 -0.01331 -0.00553 -0.00002 0.01414 -0.07097 0.03699 0.07137 0.02704 0.00000 0.11708 -0.00024 -0.03607 -0.00422 -0.04790 0.05563 0.03687 -0.02092 -0.02262 0.01245 0.01720 -0.01945 0.00730 0.02818 -1.59639 -1.71769 0.04045 -0.03493 0.00389 -0.04320 -0.02504 -0.00082 -0.00831 -0.00055 -0.00032 0.00185 -0.00064 0.00037 0.00013 0.00022 0.00653 0.01719 0.15179 0.15949 0.18738 0.23213 -0.17236 0.02948 0.08302 0.06397 -0.00005 0.05565 0.16061 0.00004 0.03709 -0.08284 -0.00099 0.00002 -0.00001 -0.01265 -0.01411 0.00002 0.00000 0.01269 -0.00010 0.00002 -0.41997 0.46480 -0.00007 0.04089 -0.01117 -0.22851 -0.00393 0.00030 -0.00006 0.13798 -0.24817 -0.18068 -0.16168 0.06564 0.40373 0.33632 0.00019 0.38752 -0.78121 -0.00058 0.51706 -0.00015 1.00320 -0.38279 -0.45540 -0.86664 0.00087 0.88944 0.00021 -0.09091 0.00020 -0.17159 0.63846 -0.00003 0.24930 -0.94111 -0.20462 0.79862 -0.06062 -0.00006 1.65206 -0.00191 -0.28693 0.07165 -0.45663 1.00287 0.31713 -0.56238 -0.93204 0.09586 0.28199 -0.62057 0.43925 0.03848 3.39154 3.92758 -0.10289 0.03014 -0.05169 0.10985 0.07296 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0.00000 -0.03589 0.02389 0.00001 0.00000 0.06619 -0.00006 0.00004 -0.02714 0.13815 -0.00034 0.18938 -0.25638 -0.20948 0.25569 -0.00161 0.00002 -0.03153 -0.70803 -0.65569 0.23993 -0.87911 0.13598 -0.59048 -0.00034 -1.47187 1.35544 0.00090 -1.07439 -0.00012 -0.93855 0.60226 0.02794 -0.11158 0.00016 0.27137 0.00013 2.03772 -0.00079 0.43877 -0.80642 -0.00012 -1.07669 0.54217 1.15007 -1.86511 1.93949 0.00039 -0.98229 0.00071 0.16537 -0.26221 -1.15496 1.74230 -1.43011 0.05570 -0.77268 0.87944 -2.57050 3.05659 -1.11766 -0.96530 -1.06031 -0.62896 -0.15364 -0.12955 0.11906 -0.09462 -0.02117 -0.09338 -0.07618 -0.00022 -0.00001 -0.00010 0.00001 -0.00037 -0.00028 -0.00049 0.02033 -0.00005 0.01585 -0.03468 0.06684 -0.00999 0.04392 -0.09808 -0.04919 -0.14628 0.00001 0.18091 0.10007 0.00003 -0.00121 0.09558 0.08506 -0.00002 0.00001 -0.00611 0.00549 -0.00001 -0.00001 -0.04413 -0.00002 -0.00002 -0.02108 -0.04920 -0.00005 0.02246 0.01023 -0.03499 0.01946 -0.00012 0.00001 -0.01971 -0.12112 0.09720 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1.07667 0.54216 1.15008 -1.86519 -1.93941 0.00078 0.98229 0.00027 0.16536 0.26220 -1.15494 -1.74234 -1.43008 0.05565 0.77272 -0.87944 -2.57050 -3.05658 -1.11765 -0.96531 -1.06030 0.62895 -0.15364 0.12954 0.11906 0.09462 -0.02117 -0.09338 -0.07618 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S 1.21458 0.80213 1.01168 1.28663 1.36248 0.21925 0.42100 0.53031 0.01553 0.01707 0.01661 1.21458 0.80213 1.01167 1.28664 1.36248 0.21924 0.42101 0.53031 0.01553 0.01707 0.01661 1.13233 0.85932 0.95860 0.86810 1.00218 1.21177 1.23189 0.11058 0.35721 0.44589 1.13246 0.85916 0.97757 0.84034 1.33896 1.08209 0.98351 0.41817 0.17400 0.33697 1.17443 0.81395 0.78902 0.19284 0.90452 0.89042 0.75482 -0.19904 0.09467 0.13251 1.17441 0.81395 0.74110 0.69534 0.82639 0.91790 0.84458 -0.03760 0.04135 0.30341 1.17441 0.81395 0.74110 0.69534 0.82639 0.91790 0.84458 -0.03761 0.04135 0.30341 1.17443 0.81403 0.77398 0.45108 0.80412 0.94081 0.81626 0.09836 0.07053 0.18355 1.17443 0.81403 0.77398 0.45108 0.80411 0.94082 0.81626 0.09836 0.07053 0.18355 0.50896 0.21119 0.50896 0.21119 -0.0001 -4.2540 -0.0002 4.2540 -63.3903 -73.6389 -69.9980 -0.0001 0.0000 0.0017 5.6187 -4.6298 -0.9890 -0.0001 0.0000 0.0017 0.0021 -66.7919 -0.0326 0.0008 -18.4239 -0.0054 0.0009 -15.1227 -0.0076 0.0000 -1655.8913 -707.5888 -84.6491 0.0072 0.0241 0.0050 -0.0822 0.0284 -0.0882 -353.9286 -321.5731 -126.3866 0.0028 0.0081 0.0024 0 0 0 0 0 0 0 0 0 0 0 251.86029999999994 AuxInfo=1/0/N:8,9,6,7,5,1,2,4,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11BrBrOO1C3C3C3C3C3HH/rB:;;;s4;s1s5;s2s5;s3s6;s3s7;s8;s9;/rC:;;;;;;;;;;; 0.000000 5.881377 0.000000 4.193198 4.193198 0.000000 3.175555 3.175555 4.187732 0.000000 2.941374 2.941374 2.925673 1.262059 0.000000 1.935349 4.266477 2.421071 2.434815 1.488569 0.000000 4.266477 1.935349 2.421070 2.434815 1.488569 2.458141 0.000000 2.865363 4.721789 1.394719 3.673248 2.514020 1.371127 2.786908 0.000000 4.721789 2.865363 1.394719 3.673248 2.514020 2.786908 1.371127 2.394845 0.000000 3.065360 5.801618 2.063303 4.621307 3.537074 2.197829 3.869235 1.089947 3.326770 0.000000 5.801618 3.065360 2.063303 4.621307 3.537074 3.869235 2.197829 3.326770 1.089947 4.125282 0.000000 1.8206053 0.3499472 0.2935270 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= 96 96 96 96 96 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 1596 NPrTT= 7915 LenC2= 1575 LenP2D= 6030. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 1.62D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -368.327146570990 -367.707155774744 0.619990796246 -368.175240184881 -0.468084410136 -368.447350964639 -0.272110779758 -368.443230964544 0.004120000095 -368.446488086134 -0.003257121590 -368.453218009201 -0.006729923067 -368.453687783094 -0.000469773893 -368.453703199559 -0.000015416466 -368.453704486689 -0.000001287130 -368.453704616376 -0.000000129687 -368.453704623123 -0.000000006747 -368.453704623154 -0.000000000031 -368.453704623159 -0.000000000005 -368.453704623 14 3.497143396747e+02 -1.585768129477e+03 5.003499366682e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808112. IVT= 47372 IEndB= 47372 NGot= 939524096 MDV= 928635229 LenX= 928635229 LenY= 928625572 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.98751591e-05 -1.67366874e+00 -8.98473897e-05 1 2 3 4 5 6 7 8 9 10 11 35 35 8 8 6 6 6 6 6 1 1 -0.019569283 0.009685206 0.000003083 0.019569489 0.009684961 0.000001088 -0.000000419 -0.002272557 -0.000001811 0.000001364 0.087466541 0.000001879 -0.000003216 -0.079268533 -0.000002165 0.010968468 0.011483120 0.000003043 -0.010965162 0.011483439 0.000007662 -0.007985252 -0.029970414 -0.000010525 0.007984167 -0.029970819 -0.000010095 -0.005930185 0.005839347 0.000004842 0.005930030 0.005839708 0.000003000 0.087466541 0.023001566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -368.463050738001 -368.463048660125 0.000002077876 -368.463033142986 0.000015517139 -368.463085900120 -0.000052757134 -368.463091974038 -0.000006073917 -368.463092093489 -0.000000119452 -368.463092119254 -0.000000025764 -368.463092119941 -0.000000000687 -368.463092119974 -0.000000000033 -368.463092119977 -0.000000000003 -368.463092119972 0.000000000005 -368.463092120 11 3.491938491239e+02 -1.573650882532e+03 4.946313611564e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808112. IVT= 47372 IEndB= 47372 NGot= 939524096 MDV= 928635229 LenX= 928635229 LenY= 928625572 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= 4656 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 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 -18.887586 -18.767437 -10.022207 -10.021496 -10.021482 -9.998613 -9.998598 -1.070602 -0.966932 -0.808849 -0.805976 -0.742095 -0.733130 -0.623865 -0.615847 -0.521015 -0.510080 -0.449075 -0.447969 -0.442594 -0.385452 -0.381074 -0.380232 -0.358708 -0.335008 -0.295741 -0.276419 -0.271639 -0.258693 -0.238591 -0.227621 -0.113441 -0.091862 -0.087343 -0.055762 0.027902 0.030330 0.035720 0.044854 0.045050 0.045162 0.055688 0.057920 0.106535 0.113515 0.150705 0.175473 0.209057 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S 1.21638 0.79372 0.99508 1.28781 1.36317 0.22416 0.43425 0.53798 0.01495 0.01717 0.01700 1.21638 0.79372 0.99507 1.28782 1.36317 0.22415 0.43426 0.53798 0.01495 0.01717 0.01700 1.13235 0.85932 0.95819 0.87645 0.99311 1.21084 1.22952 0.11966 0.36089 0.44632 1.13257 0.85908 0.98158 0.86797 1.33972 1.03693 0.97961 0.43524 0.19771 0.35106 1.17451 0.81400 0.78742 0.23697 0.89197 0.87610 0.74653 -0.19643 0.07611 0.15093 1.17450 0.81396 0.74257 0.70311 0.80795 0.90319 0.83171 -0.01447 0.03451 0.29672 1.17450 0.81396 0.74257 0.70311 0.80795 0.90320 0.83171 -0.01447 0.03451 0.29672 1.17447 0.81406 0.77450 0.46956 0.80537 0.92398 0.81056 0.09219 0.07074 0.19087 1.17447 0.81406 0.77450 0.46956 0.80536 0.92399 0.81056 0.09219 0.07074 0.19087 0.50703 0.20815 0.50703 0.20815 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O C C C C C H H 0.098328 0.098328 -0.186628 -0.181464 0.441902 -0.293762 -0.293762 -0.126294 -0.126294 0.284823 0.284823 0.00000 -1.91904185e-05 -1.81657717e+00 -4.63398435e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -4.6173 -0.0012 4.6173 -62.7034 -74.3539 -70.4778 -0.0001 -0.0002 -0.0012 6.4750 -5.1755 -1.2995 -0.0001 -0.0002 -0.0012 0.0021 -67.7158 -0.0037 0.0008 -19.1503 -0.0013 0.0009 -15.2844 -0.0065 0.0002 -1701.5487 -731.8180 -85.7283 0.0072 0.0200 0.0048 -0.0778 0.0259 -0.0684 -365.4043 -333.6072 -129.9830 -0.0069 0.0066 0.0024 0 -368.4630921 1.514E-9 1.867E-4 4.8139949,-3.8478806,-0.9661143,-0.0000414,-0.0001585,-0.0009006 C01 [X(C5H2Br2O2)] -0.0000192 -1.8165772 -0.0004634 @ 0.000142184 -0.000195710 0.000000146 -0.000142215 -0.000195693 -0.000000028 -0.000000029 0.000238151 -0.000001575 0.000000005 0.000166049 -0.000013294 -0.000000034 -0.000674655 0.000032734 -0.000195550 0.000442542 -0.000010035 0.000195600 0.000442481 -0.000009668 0.000021428 -0.000016657 0.000000353 -0.000021382 -0.000016597 0.000000556 0.000048832 -0.000094951 0.000000427 -0.000048839 -0.000094959 0.000000383 251.86029999999994 AuxInfo=1/0/N:8,9,6,7,5,1,2,4,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11BrBrOO1C3C3C3C3C3HH/rB:;;;s4;s1s5;s2s5;s3s6;s3s7;s8;s9;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000292251 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5H2Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.86029999999994 0 1 AuxInfo=1/0/N:8,9,6,7,5,1,2,4,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11BrBrOO1C3C3C3C3C3HH/rB:;;;s4;s1s5;s2s5;s3s6;s3s7;s8;s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29052.inp" -scrdir="/scratch/" chk=000292251-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 000292251 1 2 3 4 5 6 7 8 9 10 11 79 79 16 16 12 12 12 12 12 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 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| 0.000675 0.000187 0.002418 0.000915 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.652898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 361.3625902956 96 214 96 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 251.86029999999994 AuxInfo=1/0/N:8,9,6,7,5,1,2,4,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11BrBrOO1C3C3C3C3C3HH/rB:;;;s4;s1s5;s2s5;s3s6;s3s7;s8;s9;/rC:;;;;;;;;;;; 0.000000 5.881376 0.000000 4.193198 4.193198 0.000000 3.175555 3.175554 4.187732 0.000000 2.941374 2.941374 2.925673 1.262059 0.000000 1.935349 4.266477 2.421070 2.434815 1.488569 0.000000 4.266477 1.935349 2.421070 2.434815 1.488569 2.458141 0.000000 2.865362 4.721789 1.394719 3.673248 2.514020 1.371127 2.786908 0.000000 4.721789 2.865362 1.394718 3.673248 2.514020 2.786908 1.371127 2.394846 0.000000 3.065361 5.801618 2.063304 4.621308 3.537074 2.197829 3.869235 1.089947 3.326770 0.000000 5.801618 3.065360 2.063303 4.621307 3.537074 3.869235 2.197829 3.326770 1.089947 4.125282 0.000000 C5H2Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 251.86029999999994 AuxInfo=1/0/N:8,9,6,7,5,1,2,4,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11BrBrOO1C3C3C3C3C3HH/rB:;;;s4;s1s5;s2s5;s3s6;s3s7;s8;s9;/rC:;;;;;;;;;;; 1.8206054 0.3499472 0.2935270 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= 1596 NPrTT= 7915 LenC2= 1575 LenP2D= 6030. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 1.62D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -368.331576837735 -367.667889437356 0.663687400379 -368.175491549103 -0.507602111747 -368.457161052395 -0.281669503292 -368.455876598369 0.001284454025 -368.460394252837 -0.004517654468 -368.463063671430 -0.002669418593 -368.463086114618 -0.000022443188 -368.463091513185 -0.000005398567 -368.463092103129 -0.000000589944 -368.463092118572 -0.000000015443 -368.463092120081 -0.000000001509 -368.463092120147 -0.000000000066 -368.463092120146 0.000000000001 -368.463092120 14 3.491938496358e+02 -1.573650904342e+03 4.946313722901e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808264. IVT= 47524 IEndB= 47524 NGot= 939524096 MDV= 928635077 LenX= 928635077 LenY= 928625420 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523886 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11776733. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 35 vectors produced by pass 0 Test12= 5.60D-15 2.78D-09 XBig12= 3.97D+02 1.52D+01. AX will form 35 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.60D-15 2.78D-09 XBig12= 2.23D+02 3.22D+00. 33 vectors produced by pass 2 Test12= 5.60D-15 2.78D-09 XBig12= 2.19D+00 3.16D-01. 33 vectors produced by pass 3 Test12= 5.60D-15 2.78D-09 XBig12= 6.22D-03 1.33D-02. 33 vectors produced by pass 4 Test12= 5.60D-15 2.78D-09 XBig12= 3.11D-06 3.02D-04. 11 vectors produced by pass 5 Test12= 5.60D-15 2.78D-09 XBig12= 9.87D-10 5.48D-06. 2 vectors produced by pass 6 Test12= 5.60D-15 2.78D-09 XBig12= 2.10D-13 9.90D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 180 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.490 -0.001 99.203 0.001 0.000 31.066 219.135 0.000 286.675 0.000 -0.003 42.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT238.800S 2018-04-10T05:42:43.000+02:00 -18.88759 -18.76744 -10.02221 -10.02150 -10.02148 -9.99861 -9.99860 -1.07060 -0.96693 -0.80885 -0.80598 -0.74210 -0.73313 -0.62386 -0.61585 -0.52101 -0.51008 -0.44907 -0.44797 -0.44259 -0.38545 -0.38107 -0.38023 -0.35871 -0.33501 -0.29574 -0.27642 -0.27164 -0.25869 -0.23859 -0.22762 -0.11344 -0.09186 -0.08734 -0.05576 0.02790 0.03033 0.03572 0.04485 0.04505 0.04516 0.05569 0.05792 0.10653 0.11351 0.15071 0.17547 0.20906 0.21626 0.23790 0.24401 0.28237 0.30043 0.30715 0.31285 0.32615 0.33469 0.36916 0.38151 0.38202 0.38460 0.41458 0.42948 0.43124 0.43704 0.44449 0.46382 0.48042 0.49024 0.53958 0.57333 0.58271 0.70126 0.72920 0.77389 0.77868 0.82378 0.83460 0.86982 0.90995 0.96563 0.99678 1.05099 1.11333 1.24167 1.61888 1.70929 6.81159 8.21801 22.23816 22.43726 22.51348 22.59049 22.61982 41.42339 41.55074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O C C C C C H H 0.098328 0.098328 -0.186628 -0.181464 0.441902 -0.293762 -0.293762 -0.126294 -0.126294 0.284823 0.284823 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br O O C C C C C 0.098328 0.098328 -0.186628 -0.181464 0.441902 -0.293762 -0.293762 0.158529 0.158528 0.00000 1.15736605e-06 1.81657793e+00 -4.36674364e-05 1.35490361e+02 -5.89654583e-04 9.92029933e+01 1.18417725e-03 3.74294187e-05 3.10658595e+01 -2.2626 -0.0001 0.0002 0.0003 5.4688 6.9041 63.6718 122.7089 200.3868 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 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 63.6717 122.7089 200.3866 221.5195 249.9291 252.4251 314.2848 446.2562 466.4821 524.6125 543.2487 712.8449 765.3112 810.5189 849.3094 853.7753 941.7049 1053.1600 1056.0597 1251.3440 1313.9445 1321.5114 1540.4574 1565.8876 1601.0137 3219.1721 3223.8910 18.5254 27.6223 4.3227 12.9021 21.3961 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