Gaussian 09 GINC-KIMIK2075 CBGUSER 000013851 EM64L-G09RevD.01 20-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 160.0118 0 1 AuxInfo=1/0/N:4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;;s3;s1s2s3;s2s4;s3;s4;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9872.inp" -scrdir="/scratch/" chk=000013851.chk nprocshared=4 mem=3GB #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 000013851 1 2 3 4 5 6 7 8 9 79 32 12 12 12 12 1 1 1 78.9183361 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 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 1 2 2 3 3 3 4 4 6 5 5 6 4 5 7 6 8 9 1.8993 1.7124 1.7123 1.4249 1.3776 1.0829 1.3775 1.0822 1.0809 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 5 4 4 5 3 3 6 1 1 2 2 2 4 2 3 3 3 4 4 4 5 5 5 6 6 6 6 5 7 7 6 8 8 2 3 3 4 9 9 91.8039 112.0501 124.0173 123.9326 112.0625 124.5811 123.3565 123.5707 124.389 112.0402 112.0432 120.342 127.6148 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 6 6 5 5 5 5 7 7 4 4 7 7 3 3 8 8 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 4 4 4 4 5 5 5 5 6 6 6 6 1 3 4 9 6 8 6 8 1 2 1 2 2 9 2 9 -179.935 -0.007 0.0016 179.9981 -0.0094 -179.9968 179.9848 -0.0026 179.9378 0.0106 -0.0564 -179.9836 0.0041 -179.9921 179.9916 -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 3.00e-01 1.00e-07 1.00e-06 48 100 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 9 9 9 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= 1035 NPrTT= 4872 LenC2= 1028 LenP2D= 3869. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 75 RedAO= T EigKep= 2.94D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01827 0.01922 0.02079 0.02128 0.02166 0.02218 0.12079 0.15999 0.16058 0.18481 0.19490 0.22158 0.23883 0.28308 0.33359 0.35682 0.35736 0.35914 0.40927 0.46417 0.52095 RFO step: Lambda=-2.03955242D-06. 1 2 3 0.00130387 0.00000128 0.00000000 0.00000123 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.63812 3.41126 3.40034 2.73268 2.61570 2.06261 2.61675 2.06460 2.05697 1.56135 1.96343 2.16849 2.15126 1.98794 2.14953 2.14572 2.10064 2.22095 1.96160 1.95046 2.07634 2.25638 3.14159 0.00015 -0.00014 3.14145 0.00002 -3.14146 3.14149 0.00000 -3.14156 -0.00013 0.00016 3.14159 0.00009 -3.14149 3.14158 -0.00001 -0.00026 -0.00025 -0.00034 -0.00013 -0.00031 -0.00002 -0.00022 -0.00010 -0.00007 0.00005 0.00008 -0.00028 0.00020 -0.00005 -0.00013 0.00018 -0.00031 0.00038 -0.00007 0.00000 -0.00026 0.00026 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 0.00100 0.00106 0.00007 -0.00052 -0.00007 -0.00063 -0.00004 -0.00010 -0.00020 0.00032 -0.00032 0.00000 0.00023 -0.00029 0.00006 -0.00080 0.00101 -0.00022 -0.00014 -0.00059 0.00073 0.00004 0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00109 -0.00119 -0.00154 -0.00032 -0.00022 0.00004 0.00007 -0.00023 -0.00011 0.00034 0.00010 -0.00153 0.00143 -0.00040 -0.00072 0.00111 -0.00083 0.00098 -0.00016 0.00012 -0.00134 0.00122 -0.00015 -0.00036 0.00035 0.00024 -0.00001 -0.00020 0.00019 0.00000 0.00006 0.00029 -0.00014 0.00009 -0.00027 -0.00014 -0.00008 0.00005 -0.00150 -0.00019 -0.00047 -0.00025 -0.00075 -0.00003 -0.00056 -0.00027 -0.00021 0.00014 0.00042 -0.00185 0.00143 -0.00016 -0.00101 0.00117 -0.00162 0.00199 -0.00037 -0.00002 -0.00193 0.00195 -0.00011 -0.00034 0.00033 0.00021 -0.00001 -0.00018 0.00016 -0.00001 0.00002 0.00027 -0.00015 0.00010 -0.00025 -0.00011 -0.00009 0.00005 3.63662 3.41108 3.39987 2.73243 2.61496 2.06259 2.61618 2.06433 2.05676 1.56149 1.96385 2.16664 2.15269 1.98778 2.14852 2.14689 2.09902 2.22294 1.96123 1.95044 2.07441 2.25834 3.14148 -0.00019 0.00020 -3.14152 0.00001 3.14155 -3.14154 0.00000 -3.14154 0.00014 0.00001 -3.14149 -0.00016 3.14158 3.14149 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000161 0.004492 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.258946e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 3 3 3 4 4 6 5 5 6 4 5 7 6 8 9 1.9252 1.8052 1.7994 1.4461 1.3842 1.0915 1.3847 1.0925 1.0885 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 5 4 4 5 3 3 6 1 1 2 2 2 4 2 3 3 3 4 4 4 5 5 5 6 6 6 6 5 7 7 6 8 8 2 3 3 4 9 9 89.4588 112.4963 124.2454 123.2583 113.9004 123.159 122.9406 120.3577 127.2511 112.3912 111.7534 118.9654 129.2812 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 6 6 5 5 5 5 7 7 4 4 7 7 3 3 8 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 4 4 4 4 5 5 5 5 6 6 6 1 3 4 9 6 8 6 8 1 2 1 2 2 9 2 180.0 0.0086 -0.0078 -180.0081 0.0013 180.0075 -180.006 0.0002 -179.9979 -0.0073 0.0092 -180.0002 0.0053 180.0056 179.9992 -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 0 160.0118 AuxInfo=1/0/N:4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;;s3;s1s2s3;s2s4;s3;s4;s6;/rC:;;;;;;;;; 0.000000 3.183801 0.000000 2.908680 2.569178 0.000000 4.153572 2.568993 1.424913 0.000000 1.899262 1.712448 1.377575 2.324204 0.000000 4.333932 1.712290 2.324276 1.377458 2.459476 0.000000 3.127152 3.614975 1.082902 2.220257 2.176204 3.349630 0.000000 5.107568 3.611723 2.225339 1.082243 3.351774 2.169792 2.644994 0.000000 5.357413 2.443366 3.369781 2.209768 3.512718 1.080860 4.353745 2.632661 0.000000 5.4017041 1.1109094 0.9214126 -7.73942 -5.76115 -5.75547 -5.75087 -0.85218 -0.77244 -0.69686 -0.65917 -0.52630 -0.50529 -0.47501 -0.38476 -0.37547 -0.37013 -0.36447 -0.32578 -0.28815 -0.26753 -0.24275 -0.21081 -0.05410 -0.05108 0.00876 0.01310 0.05056 0.05301 0.05368 0.09142 0.12596 0.13690 0.14604 0.21743 0.24848 0.28260 0.29185 0.31409 0.33142 0.34825 0.35535 0.36303 0.38149 0.39265 0.41268 0.42670 0.45441 0.46982 0.48253 0.52075 0.56632 0.59705 0.62013 0.64843 0.74360 0.82754 0.85024 0.87116 0.92287 1.11921 1.20875 1.34112 5.07243 5.11186 5.22425 7.24339 7.74801 22.31352 22.45236 22.59172 22.70776 191.63733 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 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 -88.13422 -9.97217 -9.93206 -9.91897 -9.91854 -7.73942 -5.76115 -5.75547 -5.75087 -0.85218 -0.77244 -0.69686 -0.65917 -0.52630 -0.50529 -0.47501 -0.38476 -0.37547 -0.37013 -0.36447 -0.32578 -0.28815 -0.26753 -0.24275 -0.21081 -0.05410 -0.05108 0.00876 0.01310 0.05056 0.05301 0.05368 0.09142 0.12596 0.13690 0.14604 0.21743 0.24848 0.28260 0.29185 0.31409 0.33142 0.34825 0.35535 0.36303 0.38149 0.39265 0.41268 0.42670 0.45441 0.46982 0.48253 0.52075 0.56632 0.59705 0.62013 0.64843 0.74360 0.82754 0.85024 0.87116 0.92287 1.11921 1.20875 1.34112 5.07243 5.11186 5.22425 7.24339 7.74801 22.31352 22.45236 22.59172 22.70776 191.63733 -0.00006 -0.00001 -0.00025 -0.00035 -0.00013 -0.00043 0.00000 0.00001 0.00000 0.13410 0.51732 0.00068 0.23975 0.01251 -0.14014 0.12389 0.09272 -0.02272 -0.00002 0.04996 -0.00615 0.00000 -0.00038 0.00000 0.00001 -0.00348 -0.20615 -0.04877 -0.00009 -0.00838 0.00014 0.02402 -0.06374 -0.02392 0.01764 -0.01600 -0.13463 -0.03494 -0.00002 0.02335 -0.09148 -0.00005 -0.00172 -0.15236 -0.00043 -0.10946 -0.00010 -0.01679 -0.01187 0.00001 -0.01796 -0.03600 -0.04663 0.00001 0.01618 0.00398 0.06806 -0.16581 -0.03265 0.03645 -0.01950 0.01437 -0.03792 -0.00128 0.00286 0.00002 -0.03384 0.03964 -1.16007 -2.00134 0.04079 0.02249 -0.01567 0.01567 0.01406 0.00029 0.00064 0.00066 0.00093 0.00001 0.00310 -0.00145 0.00044 0.00000 0.06522 0.33141 -0.00664 0.19295 0.02708 -0.15884 0.13769 0.10679 0.00053 -0.00007 0.05158 -0.01909 0.00009 -0.00582 -0.00001 0.00005 -0.00940 -0.55895 -0.27336 -0.00028 0.00653 0.00052 0.12711 -0.44813 -0.05276 -0.04187 -0.30969 -0.62018 -0.04216 -0.00016 0.23839 -0.73964 -0.00095 -0.25853 -1.06924 -0.00274 -1.07894 -0.00030 -0.37560 -0.62931 0.00042 0.35733 -0.34799 -0.17768 -0.00022 0.14632 0.12876 1.01607 -1.86413 -0.63597 0.96017 -0.07321 0.13131 -0.44580 -0.28903 -0.15351 0.00022 -0.00390 0.05399 2.46691 4.57335 -0.10090 -0.02048 0.02407 -0.03904 -0.06637 -0.00002 -0.00035 -0.00002 0.00016 -0.00007 -0.00027 0.00022 -0.00022 0.00000 -0.05099 -0.10264 0.00222 0.03472 0.01270 -0.16481 0.17655 0.36591 -0.08595 -0.00021 0.28516 -0.02538 -0.00049 0.02952 -0.00001 -0.00026 0.00855 0.50145 0.03413 0.00012 -0.24390 0.00059 -0.06982 0.19124 -0.00340 -0.01384 0.03812 -0.01986 -0.01323 -0.00002 0.04571 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0.00013 -0.20377 -0.00028 0.02136 0.12941 -0.00021 -0.12367 0.03613 -0.08513 0.00008 0.02202 0.00828 -0.00268 0.09764 0.08079 -0.03055 -0.09508 -0.23935 -1.02564 -0.33376 1.12441 0.00001 0.00523 -0.00960 0.03576 0.05388 0.02885 0.01445 -0.00731 0.00780 0.00051 -0.00011 0.00004 0.00172 0.00196 0.00034 -0.00116 0.00015 -0.00142 0.00000 0.00220 0.00795 -0.00521 -0.02499 0.03011 0.02266 -0.06765 0.04317 -0.15003 0.00011 0.03493 -0.09529 -0.00008 0.03429 -0.00001 -0.00003 -0.00126 -0.07822 0.01413 -0.00006 0.01299 -0.00030 -0.03730 -0.26157 -0.06993 -1.08705 0.47142 0.62088 0.24096 0.00026 0.95284 -0.50694 0.00166 -0.71589 2.28372 0.00408 -2.52253 -0.00247 0.73003 0.92270 -0.00159 -0.86046 -0.80970 -0.60497 0.00154 -0.24739 2.44771 -1.78459 1.01826 0.56672 -0.72947 0.28513 0.51568 3.01329 1.17138 -3.78033 -0.00010 0.10976 0.03930 -0.28794 -0.68187 -0.10066 -0.04638 0.01620 -0.04254 0.02468 -0.00004 -0.00011 -0.00028 -0.00013 -0.00036 -0.00053 -0.00023 0.00007 0.00000 0.02977 -0.02620 0.00999 0.09110 -0.13562 0.07411 -0.11961 0.20166 0.06778 0.00032 -0.08123 0.02856 0.00000 -0.03760 0.00001 -0.00002 -0.00078 -0.04496 0.00273 -0.00002 0.04218 -0.00013 0.00460 0.06205 0.04181 -0.11438 -0.03053 0.02240 0.14561 -0.00002 -0.03444 -0.00671 -0.00007 0.16198 -0.08841 -0.00013 -0.04969 -0.00017 -0.10286 0.05801 -0.00011 -0.07795 0.08161 -0.10956 0.00010 -0.06253 0.02557 -0.01279 0.10171 -0.08477 -0.04619 0.16225 0.13454 -0.90463 1.06785 -0.66056 0.00000 -0.01307 0.02673 0.07112 0.01990 0.02053 0.02016 0.00705 -0.00556 0.00923 0.00022 0.00018 0.00091 -0.00002 0.00112 0.00273 0.00259 0.00063 0.00000 0.00866 -0.00625 -0.02130 0.00155 -0.03505 0.02558 -0.02751 0.15157 0.03605 0.00028 -0.07266 0.00844 -0.00004 -0.03385 0.00000 -0.00005 -0.00239 -0.14184 0.06455 -0.00014 0.16119 -0.00081 -0.03740 0.22694 -0.02876 -1.16728 0.11073 0.04933 1.39317 -0.00039 -1.22264 0.10002 0.00009 1.89289 -0.63457 -0.00007 0.20980 -0.00079 -2.06414 -0.80699 -0.00024 0.38277 1.43821 -0.87827 0.00113 -2.27147 -1.33833 0.64469 1.58426 -0.12212 -0.10884 -0.46567 -0.15845 2.51877 -3.56438 2.02445 0.00000 -0.05992 -0.25790 -0.48251 -0.33788 -0.03466 -0.06637 -0.02900 0.02821 -0.04668 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 8 H 1S 2S 9 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21418 0.79642 0.90871 1.38114 1.37035 0.14475 0.51630 0.54306 0.00753 0.02600 0.01603 0.74103 1.22737 0.97711 1.00776 1.10169 0.79251 1.79198 1.80007 1.80604 0.21076 0.20926 0.20912 0.63120 0.73960 0.80506 0.25269 0.46518 0.80467 1.17436 0.81422 0.75752 0.43620 0.89742 0.93321 0.80217 -0.04901 0.07051 0.21847 1.17438 0.81426 0.75950 0.43715 0.92138 0.91405 0.79329 0.06390 0.02892 0.23522 1.17436 0.81417 0.74330 0.74245 0.80672 0.89689 0.90203 -0.01190 0.15068 0.33511 1.17432 0.81424 0.76027 0.60764 0.89811 0.91218 0.84713 0.15244 0.08232 0.31226 0.51317 0.21860 0.51468 0.22607 0.50955 0.20855 -1.5619 -0.6001 0.0015 1.6733 -47.0119 -48.4207 -54.7159 -0.7933 -0.0002 -0.0004 3.0376 1.6288 -4.6664 -0.7933 -0.0002 -0.0004 -67.3791 -33.9706 -0.0107 -26.1535 -7.4171 0.0135 -19.8113 -8.1522 -0.0009 -0.0006 -804.5669 -304.3577 -69.9264 2.7556 -0.0082 5.4144 0.0074 -0.0297 0.0067 -191.1487 -171.9642 -68.5341 0.0020 -0.0176 2.5951 0 0 0 0 0 0 0 0 0 160.0118 AuxInfo=1/0/N:4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;;s3;s1s2s3;s2s4;s3;s4;s6;/rC:;;;;;;;;; 0.000000 3.236955 0.000000 2.974631 2.660481 0.000000 4.225594 2.646149 1.446071 0.000000 1.925210 1.805163 1.384170 2.353459 0.000000 4.427116 1.799383 2.372998 1.384722 2.536736 0.000000 3.208526 3.714373 1.091489 2.249198 2.182743 3.401847 0.000000 5.183806 3.701097 2.238984 1.092538 3.381270 2.180915 2.657903 0.000000 5.452164 2.513896 3.429270 2.238500 3.596813 1.088501 4.417193 2.669006 0.000000 5.0511962 1.0732536 0.8851758 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= 75 75 75 75 75 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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= 1035 NPrTT= 4872 LenC2= 1027 LenP2D= 3838. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 75 RedAO= T EigKep= 3.33D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 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= 75 75 75 75 75 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -565.151730589797 -565.149716418512 0.002014171286 -565.313128651044 -0.163412232533 -565.314448812238 -0.001320161193 -565.328790984185 -0.014342171947 -565.329103454262 -0.000312470077 -565.329174113271 -0.000070659009 -565.329175553453 -0.000001440182 -565.329175751634 -0.000000198181 -565.329175759441 -0.000000007807 -565.329175760175 -0.000000000734 -565.329175760173 0.000000000002 -565.329175760175 -0.000000000002 -565.329175760 13 5.550658336668e+02 -1.816311246188e+03 4.523932726128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4993394. IVT= 36343 IEndB= 36343 NGot= 402653184 MDV= 398554167 LenX= 398554167 LenY= 398548101 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= 2850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.14517464e-01 -2.36089610e-01 6.07445931e-04 1 2 3 4 5 6 7 8 9 35 16 6 6 6 6 1 1 1 0.010644166 0.003208421 -0.000018915 0.012469476 0.059440364 -0.000009023 0.001430377 -0.012538006 -0.000015914 -0.005233166 -0.004631689 0.000008155 0.018469497 -0.029605020 0.000036952 -0.033089597 -0.009946932 0.000010106 0.002853059 -0.004715024 -0.000001382 -0.003934931 -0.004608448 -0.000003597 -0.003608881 0.003396333 -0.000006382 0.059440364 0.015543749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -565.336869478963 -565.336908485098 -0.000039006136 -565.336901384824 0.000007100275 -565.336912430757 -0.000011045933 -565.336912697724 -0.000000266967 -565.336912776594 -0.000000078870 -565.336912787864 -0.000000011270 -565.336912788385 -0.000000000521 -565.336912788587 -0.000000000202 -565.336912788593 -0.000000000006 -565.336912789 10 5.546190661943e+02 -1.803371665861e+03 4.462433444798e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4993394. IVT= 36343 IEndB= 36343 NGot= 402653184 MDV= 398554167 LenX= 398554167 LenY= 398548101 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= 2850 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 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 -88.133872 -9.982059 -9.941450 -9.927107 -9.926130 -7.735154 -5.757310 -5.752360 -5.746467 -0.826142 -0.766060 -0.687853 -0.655948 -0.522240 -0.503052 -0.468975 -0.383593 -0.373569 -0.364319 -0.356597 -0.323574 -0.285947 -0.268240 -0.240490 -0.211771 -0.063503 -0.061799 -0.015620 0.009399 0.041316 0.050916 0.053035 0.069158 0.119516 0.129100 0.143054 0.212792 0.239715 0.283024 0.285647 0.308031 0.331645 0.345431 0.353924 0.364712 0.383712 0.390724 0.411576 0.425784 0.454221 0.467876 0.470780 0.526399 0.565886 0.592853 0.600911 0.635588 0.743473 0.818685 0.851698 0.872487 0.922619 1.109310 1.192421 1.330955 5.074989 5.101174 5.199024 7.201521 7.594818 22.301298 22.445390 22.582211 22.689918 191.603106 121.096045 15.957770 15.955979 15.956338 15.956652 18.392302 17.454183 17.460308 17.470953 1.564233 0.822648 2.049891 1.598049 1.537544 1.558601 1.066164 1.234501 1.397330 1.388758 1.064113 1.898674 0.833219 0.821079 1.618312 1.155887 1.615762 1.631335 1.844285 1.421194 1.282819 0.358004 0.235788 1.212444 1.117935 1.255953 1.143186 1.124591 1.104074 1.303897 1.646594 1.232345 1.357970 1.293458 1.221663 1.493057 1.517704 1.587435 2.267464 1.505701 1.019926 2.747282 2.045960 2.073054 2.660736 2.160258 3.104219 2.376171 1.957869 2.821122 2.810604 3.011606 3.087792 2.708199 2.608121 2.768917 13.837037 13.888624 13.874218 19.446058 13.623424 57.396119 57.399018 57.401239 57.385758 495.192686 5.546190661943D+02 PT118.600S 2017-04-20T16:43:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br S C C C C H H H 0.075521 0.426905 -0.055083 -0.142049 -0.553791 -0.560891 0.268236 0.259248 0.281903 0.00000 -7.73515 -5.75731 -5.75236 -5.74647 -0.82614 -0.76606 -0.68785 -0.65595 -0.52224 -0.50305 -0.46898 -0.38359 -0.37357 -0.36432 -0.35660 -0.32357 -0.28595 -0.26824 -0.24049 -0.21177 -0.06350 -0.06180 -0.01562 0.00940 0.04132 0.05092 0.05303 0.06916 0.11952 0.12910 0.14305 0.21279 0.23972 0.28302 0.28565 0.30803 0.33165 0.34543 0.35392 0.36471 0.38371 0.39072 0.41158 0.42578 0.45422 0.46788 0.47078 0.52640 0.56589 0.59285 0.60091 0.63559 0.74347 0.81868 0.85170 0.87249 0.92262 1.10931 1.19242 1.33095 5.07499 5.10117 5.19902 7.20152 7.59482 22.30130 22.44539 22.58221 22.68992 191.60311 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 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 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-1.11763 0.88692 0.00001 1.72794 0.26753 0.00005 -0.07436 -0.00022 -1.70395 -0.75634 -0.00005 -1.32229 0.36724 -1.40089 -0.00016 -1.66904 -1.20533 1.57602 1.46220 -0.11731 -0.18334 -0.51374 -0.11950 2.46190 -3.38410 2.07660 0.00001 -0.04538 -0.26995 -0.50589 -0.27818 -0.03911 -0.06643 -0.02461 0.04028 -0.04324 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 8 H 1S 2S 9 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21528 0.79317 0.90408 1.38049 1.36920 0.14996 0.51924 0.54470 0.00631 0.02563 0.01634 0.74108 1.22729 0.97824 1.00732 1.10337 0.82824 1.79060 1.79743 1.80679 0.21134 0.21015 0.20945 0.60766 0.69822 0.80736 0.30592 0.49308 0.84498 1.17440 0.81425 0.75805 0.45067 0.88829 0.92827 0.79827 -0.05417 0.05929 0.22290 1.17441 0.81428 0.76031 0.44637 0.91017 0.90960 0.78935 0.06293 0.01492 0.23982 1.17452 0.81414 0.74145 0.76938 0.78085 0.86525 0.88053 0.01042 0.14687 0.33013 1.17444 0.81423 0.75674 0.63601 0.87086 0.89340 0.82899 0.15643 0.07582 0.31119 0.50866 0.22870 0.51013 0.23702 0.50628 0.22224 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br S C C C C H H H 0.075598 0.331468 -0.040211 -0.122158 -0.513548 -0.518110 0.262641 0.252848 0.271473 0.00000 -6.27459397e-01 -3.08461198e-01 7.72875997e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5948 -0.7840 0.0002 1.7771 -46.6180 -48.2631 -55.2189 -0.7175 -0.0016 -0.0001 3.4153 1.7703 -5.1856 -0.7175 -0.0016 -0.0001 -70.1306 -37.0851 -0.0046 -27.3786 -7.5814 0.0009 -20.6207 -9.4464 -0.0003 -0.0006 -831.8374 -320.4668 -70.9920 2.2571 0.0174 3.0328 -0.0025 0.0392 -0.0013 -199.3044 -178.1951 -72.3923 0.0007 0.0094 1.9420 0 -565.3369128 5.206E-9 1.846E-4 2.5392001,1.3161496,-3.8553496,-0.5334481,-0.0011577,-0.0000642 C01 [X(C4H3Br1S1)] -0.6274594 -0.3084612 0.0000773 @ -0.000267866 0.000176055 0.000000631 -0.000139226 -0.000312914 0.000009690 0.000193577 0.000520366 0.000008313 -0.000099122 0.000125268 0.000006983 0.000014948 -0.000328933 -0.000012840 0.000169131 -0.000266048 -0.000006752 -0.000228620 -0.000069864 -0.000002093 0.000170467 -0.000034025 -0.000001336 0.000186711 0.000190094 -0.000002597 160.0118 AuxInfo=1/0/N:4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;;s3;s1s2s3;s2s4;s3;s4;s6;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000013851 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C4H3BrS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0118 0 1 AuxInfo=1/0/N:4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;;s3;s1s2s3;s2s4;s3;s4;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-649.inp" -scrdir="/scratch/" chk=000013851-Freq.chk nprocshared=4 mem=3GB #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 000013851 1 2 3 4 5 6 7 8 9 79 32 12 12 12 12 1 1 1 78.9183361 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 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| 0.000463 0.000182 0.007541 0.002401 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.450931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 237.1723378183 75 163 75 25 25 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 160.0118 AuxInfo=1/0/N:4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;;s3;s1s2s3;s2s4;s3;s4;s6;/rC:;;;;;;;;; 0.000000 3.236954 0.000000 2.974631 2.660481 0.000000 4.225595 2.646149 1.446072 0.000000 1.925210 1.805163 1.384170 2.353459 0.000000 4.427116 1.799384 2.372998 1.384722 2.536735 0.000000 3.208526 3.714373 1.091489 2.249198 2.182744 3.401848 0.000000 5.183805 3.701097 2.238983 1.092538 3.381270 2.180915 2.657903 0.000000 5.452164 2.513897 3.429270 2.238499 3.596812 1.088502 4.417193 2.669006 0.000000 C4H3BrS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 160.0118 AuxInfo=1/0/N:4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3/rA:9BrSC3C3C3C3HHH/rB:;;s3;s1s2s3;s2s4;s3;s4;s6;/rC:;;;;;;;;; 5.0511951 1.0732538 0.8851759 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= 1035 NPrTT= 4872 LenC2= 1027 LenP2D= 3838. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 75 RedAO= T EigKep= 3.33D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 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= 75 75 75 75 75 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -565.169610286302 -565.150953313760 0.018656972542 -565.321594355271 -0.170641041511 -565.319767070879 0.001827284392 -565.334463760670 -0.014696689791 -565.336785042686 -0.002321282016 -565.336917076620 -0.000132033934 -565.336919423926 -0.000002347306 -565.336919919209 -0.000000495283 -565.336919931558 -0.000000012349 -565.336919934484 -0.000000002926 -565.336919934579 -0.000000000095 -565.336919934585 -0.000000000006 -565.336919935 13 5.546191770891e+02 -1.803371964494e+03 4.462435296519e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4993514. IVT= 36463 IEndB= 36463 NGot= 402653184 MDV= 398554047 LenX= 398554047 LenY= 398547981 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= 2850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 402653015 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4958347. 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= 2850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.17D-15 3.33D-09 XBig12= 2.14D+02 1.06D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.17D-15 3.33D-09 XBig12= 5.02D+01 1.92D+00. 27 vectors produced by pass 2 Test12= 4.17D-15 3.33D-09 XBig12= 8.72D-01 3.55D-01. 27 vectors produced by pass 3 Test12= 4.17D-15 3.33D-09 XBig12= 1.45D-03 8.08D-03. 24 vectors produced by pass 4 Test12= 4.17D-15 3.33D-09 XBig12= 3.39D-07 1.07D-04. 6 vectors produced by pass 5 Test12= 4.17D-15 3.33D-09 XBig12= 1.30D-11 8.24D-07. 2 vectors produced by pass 6 Test12= 4.17D-15 3.33D-09 XBig12= 8.53D-16 9.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 140 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.116 2.691 68.651 0.008 0.000 25.003 204.073 4.952 152.287 0.016 0.000 33.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT102.500S 2017-04-20T16:44:09.000+02:00 -88.13386 -9.98206 -9.94144 -9.92711 -9.92613 -7.73515 -5.75730 -5.75235 -5.74646 -0.82614 -0.76605 -0.68785 -0.65595 -0.52224 -0.50305 -0.46897 -0.38359 -0.37357 -0.36432 -0.35659 -0.32357 -0.28594 -0.26824 -0.24049 -0.21177 -0.06350 -0.06179 -0.01562 0.00940 0.04132 0.05092 0.05303 0.06915 0.11952 0.12910 0.14306 0.21279 0.23970 0.28305 0.28565 0.30801 0.33163 0.34546 0.35394 0.36472 0.38373 0.39072 0.41159 0.42579 0.45427 0.46788 0.47082 0.52640 0.56590 0.59283 0.60090 0.63559 0.74345 0.81869 0.85170 0.87249 0.92261 1.10933 1.19242 1.33095 5.07499 5.10117 5.19902 7.20154 7.59485 22.30130 22.44539 22.58222 22.68992 191.60311 1-A. 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1.144 0.548 6 0.959 1.030 0.448 0.542146e-11 -11.265883 -25.940655 0.171773e+15 14.234954 32.777193 0.168978e-24 -24.772171 -57.040031 1 0.113155e+01 0.053673 0.123586 2 0.954973e+00 -0.020009 -0.046072 3 0.601878e+00 -0.220492 -0.507701 4 0.397999e+00 -0.400118 -0.921306 5 0.286775e+00 -0.542459 -1.249057 6 0.248198e+00 -0.605202 -1.393529 0.535386e+01 0.728667 1.677818 1 0.173709e+01 0.239823 0.552213 2 0.157795e+01 0.198093 0.456126 3 0.128247e+01 0.108047 0.248787 4 0.113906e+01 0.056548 0.130207 5 0.107640e+01 0.031975 0.073625 6 0.105821e+01 0.024573 0.056582 0.100000e+01 0.000000 0.000000 0.809807e+08 7.908381 18.209721 0.396192e+06 5.597906 12.889654 000013851 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5280 0.9070 0.0002 1.7769 -43.7445 -47.9417 -55.2188 0.5992 0.0018 0.0003 5.2238 1.0266 -6.2504 0.5992 0.0018 0.0003 -54.5327 9.5719 -0.0085 -18.1385 -1.6680 0.0029 -30.2369 -1.8661 -0.0014 0.0001 -807.1565 -298.2451 -70.9921 -5.4861 -0.0119 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