Gaussian 09 GINC-KIMIK2032 CBGUSER 000007848 EM64L-G09RevD.01 16-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 68.0971 0 1 AuxInfo=1/0/N:4,2,3,1/rA:12SCCCHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10717.inp" -scrdir="/scratch/" chk=000007848.chk nprocshared=4 mem=7GB #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 000007848 1 2 3 4 5 6 7 8 9 10 11 12 32 12 12 12 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 2 2 3 3 4 4 4 3 12 3 4 5 6 7 8 9 10 11 1.8153 1.3411 1.5246 1.5217 1.0967 1.0968 1.0946 1.0948 1.0947 1.0946 1.0947 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 3 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 4 5 6 5 6 6 2 7 8 7 8 8 9 10 11 10 11 11 96.6641 111.0984 110.3882 110.4292 108.7281 108.6547 107.4422 110.5135 108.3999 108.4761 110.6076 110.7017 108.058 110.9966 110.249 111.0004 108.0783 108.3349 108.076 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 12 12 12 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 7 8 1 7 8 1 7 8 1 7 8 9 10 11 9 10 11 9 10 11 -62.2703 176.3636 59.261 179.8357 -60.1149 59.6295 -59.4639 60.5855 -179.6701 59.2002 179.2497 -61.006 60.2605 179.9873 -60.2865 -61.4143 58.3125 178.0387 -178.0622 -58.3355 61.3908 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 61 100 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 12 12 12 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= 990 NPrTT= 4572 LenC2= 975 LenP2D= 3581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 6.86D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00433 0.00472 0.03675 0.04338 0.04792 0.04968 0.05574 0.05606 0.08250 0.10671 0.12134 0.13620 0.15469 0.16006 0.16033 0.16353 0.18360 0.21521 0.24015 0.25133 0.30418 0.32869 0.34021 0.34105 0.34211 0.34274 0.34282 0.34611 0.34819 RFO step: Lambda=-1.89103835D-07. 1 2 3 0.00196907 0.00000632 0.00000000 0.00000702 0.00000066 0.00000066 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 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.59246 2.62054 2.90598 2.92224 2.09043 2.09436 2.08625 2.08556 2.09009 2.08818 2.09052 1.67494 1.95204 1.90321 1.90992 1.92265 1.91348 1.86022 1.98006 1.80988 1.88855 1.94116 1.94839 1.88873 1.93941 1.93459 1.94309 1.88124 1.88139 1.88156 -1.07823 3.09687 1.09386 -3.09169 -1.05937 1.05215 -0.96090 1.07143 -3.10024 1.06766 3.09999 -1.07168 1.05791 -3.13378 -1.03945 -1.06171 1.02979 3.12411 -3.10350 -1.01200 1.08232 0.00008 -0.00014 -0.00004 0.00011 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00009 -0.00002 -0.00002 -0.00004 -0.00004 0.00003 -0.00003 0.00008 0.00001 -0.00007 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00041 0.00003 -0.00016 -0.00003 -0.00002 -0.00002 -0.00001 -0.00005 -0.00003 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00014 -0.00015 -0.00022 0.00016 0.00018 0.00017 -0.00003 0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00027 -0.00028 -0.00031 0.00010 -0.00008 0.00036 0.00012 -0.00006 0.00038 0.00010 -0.00007 0.00036 0.00008 0.00011 0.00013 0.00010 0.00012 0.00014 0.00006 0.00008 0.00010 0.00028 -0.00067 -0.00002 0.00033 0.00003 -0.00003 -0.00022 0.00003 0.00002 -0.00001 0.00004 -0.00043 0.00038 0.00004 0.00010 -0.00041 -0.00029 0.00018 -0.00015 0.00074 -0.00002 -0.00039 -0.00005 -0.00007 0.00010 -0.00019 0.00019 -0.00006 0.00003 -0.00008 -0.00664 -0.00656 -0.00683 0.00005 0.00062 0.00023 -0.00019 0.00038 -0.00001 0.00010 0.00067 0.00028 0.00059 0.00046 0.00036 0.00057 0.00044 0.00033 0.00077 0.00064 0.00053 0.00069 -0.00065 -0.00018 0.00031 0.00000 -0.00005 -0.00022 -0.00002 -0.00001 -0.00002 0.00001 -0.00042 0.00035 0.00003 0.00008 -0.00037 -0.00027 0.00018 -0.00030 0.00059 -0.00024 -0.00023 0.00012 0.00010 0.00007 -0.00015 0.00017 -0.00005 0.00002 -0.00007 -0.00691 -0.00684 -0.00714 0.00016 0.00055 0.00060 -0.00007 0.00033 0.00038 0.00021 0.00060 0.00065 0.00068 0.00057 0.00048 0.00066 0.00056 0.00047 0.00083 0.00072 0.00063 3.59315 2.61989 2.90580 2.92255 2.09043 2.09432 2.08603 2.08553 2.09008 2.08816 2.09053 1.67452 1.95239 1.90324 1.91000 1.92228 1.91321 1.86040 1.97976 1.81046 1.88831 1.94092 1.94851 1.88883 1.93949 1.93444 1.94325 1.88120 1.88142 1.88148 -1.08514 3.09002 1.08672 -3.09154 -1.05882 1.05275 -0.96096 1.07176 -3.09986 1.06787 3.10058 -1.07103 1.05858 -3.13321 -1.03897 -1.06104 1.03034 3.12459 -3.10267 -1.01129 1.08296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000038 0.008803 0.001969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.175474e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 2 2 3 3 4 4 4 3 12 3 4 5 6 7 8 9 10 11 1.901 1.3867 1.5378 1.5464 1.1062 1.1083 1.104 1.1036 1.106 1.105 1.1063 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A17 A18 A19 3 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 4 5 6 5 6 6 2 7 8 7 8 8 9 10 11 10 11 11 95.9671 111.8437 109.046 109.4303 110.1598 109.6343 106.5828 113.4488 103.6984 108.2059 111.2201 111.6347 108.2161 111.1201 110.8441 111.3307 107.7872 107.7958 107.8053 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 7 8 1 7 8 1 7 8 1 7 8 9 10 11 9 10 11 9 10 -61.7782 177.4374 62.6737 -177.141 -60.6973 60.2838 -55.0553 61.3884 -177.6305 61.1725 177.6162 -61.4027 60.6137 -179.5525 -59.5564 -60.8314 59.0024 178.9986 -177.8174 -57.9835 -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 68.0971 AuxInfo=1/0/N:4,2,3,1/rA:12SCCCHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;;; 0.000000 2.749413 0.000000 1.815269 1.524601 0.000000 4.131543 1.521735 2.512047 0.000000 2.938901 1.096721 2.166155 2.142470 0.000000 2.937197 1.096804 2.166735 2.141587 1.768301 0.000000 2.397460 2.167345 1.094626 2.766924 2.514959 3.077126 0.000000 2.398602 2.168632 1.094765 2.764553 3.077664 2.519765 1.771906 0.000000 4.461109 2.169750 2.773231 1.094695 2.498549 3.062130 2.577603 3.125151 0.000000 4.908676 2.160258 3.463900 1.094567 2.467277 2.466342 3.768763 3.767664 1.772029 0.000000 4.459356 2.169793 2.773492 1.094690 3.062762 2.497383 3.130417 2.575233 1.775003 1.771998 0.000000 1.341103 2.884284 2.378821 4.274839 3.271677 2.553490 3.313679 2.609786 4.893257 4.912972 4.442800 0.000000 23.3296570 2.4135912 2.3079498 -5.69465 -5.68937 -5.67961 -0.74748 -0.67921 -0.58712 -0.53332 -0.43289 -0.39809 -0.37161 -0.35926 -0.33165 -0.30818 -0.29567 -0.27233 -0.19382 0.02289 0.04391 0.09709 0.11460 0.12263 0.15873 0.16713 0.17705 0.19125 0.20667 0.21486 0.26299 0.27122 0.29191 0.29635 0.31248 0.33030 0.38128 0.43887 0.45642 0.52155 0.56879 0.59049 0.68797 0.79731 0.88381 0.94062 0.95598 1.02511 1.04343 1.08565 1.10792 1.12298 1.17450 1.31744 5.12493 5.15898 5.17169 7.35196 22.49705 22.60476 22.65708 191.58506 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 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 -88.06684 -9.91926 -9.89548 -9.88266 -7.67140 -5.69465 -5.68937 -5.67961 -0.74748 -0.67921 -0.58712 -0.53332 -0.43289 -0.39809 -0.37161 -0.35926 -0.33165 -0.30818 -0.29567 -0.27233 -0.19382 0.02289 0.04391 0.09709 0.11460 0.12263 0.15873 0.16713 0.17705 0.19125 0.20667 0.21486 0.26299 0.27122 0.29191 0.29635 0.31248 0.33030 0.38128 0.43887 0.45642 0.52155 0.56879 0.59049 0.68797 0.79731 0.88381 0.94062 0.95598 1.02511 1.04343 1.08565 1.10792 1.12298 1.17450 1.31744 5.12493 5.15898 5.17169 7.35196 22.49705 22.60476 22.65708 191.58506 0.39616 0.00000 0.00000 0.00000 -0.11460 -0.00028 -0.00193 0.00001 0.01631 0.01937 0.01738 0.00422 0.00391 0.00054 0.00124 -0.00665 0.00809 -0.00142 -0.00121 0.01044 0.00002 -0.00408 0.01440 0.00110 0.00153 -0.00110 -0.00004 -0.00576 0.00158 0.00179 0.00028 0.00034 -0.00387 0.00042 -0.00020 -0.00225 -0.00224 -0.00179 -0.00181 -0.00921 -0.00536 -0.00805 -0.00804 0.00843 -0.02027 0.00912 -0.00346 0.00437 0.00631 0.00853 0.00424 0.00067 0.00121 -0.00168 -0.00304 -0.00030 0.00042 0.00451 0.00017 0.10870 -0.00063 0.00010 -0.00002 -1.52040 0.67075 0.00001 0.00001 0.00001 -0.32335 -0.00081 -0.00550 0.00001 0.04878 0.05803 0.05217 0.01270 0.01176 0.00161 0.00369 -0.02006 0.02438 -0.00422 -0.00364 0.03162 0.00007 -0.01221 0.04396 0.00327 0.00443 -0.00319 -0.00012 -0.01721 0.00469 0.00531 0.00089 0.00104 -0.01122 0.00120 -0.00054 -0.00676 -0.00625 -0.00531 -0.00545 -0.02681 -0.01565 -0.02303 -0.02369 0.02435 -0.05783 0.02678 -0.01074 0.01178 0.01802 0.02426 0.01194 0.00175 0.00332 -0.00505 -0.00922 -0.00040 0.00152 0.01714 0.00045 0.44305 -0.00194 0.00039 -0.00009 1.82467 0.01363 -0.00008 -0.00011 -0.00010 0.53992 0.00151 0.00973 0.00000 -0.10861 -0.13026 -0.11816 -0.02890 -0.02690 -0.00359 -0.00825 0.04629 -0.05619 0.00929 0.00842 -0.07436 -0.00021 0.02737 -0.10680 -0.00720 -0.00851 0.00620 0.00023 0.03847 -0.01035 -0.01161 -0.00258 -0.00258 0.02179 -0.00208 0.00080 0.01549 0.00978 0.01161 0.01261 0.05309 0.03159 0.04168 0.04975 -0.04647 0.10260 -0.05503 0.02794 -0.01372 -0.03210 -0.04230 -0.01952 -0.00133 -0.00439 0.01161 0.02193 -0.00407 -0.00636 -0.08027 -0.00011 -2.52684 0.01546 -0.00368 0.00097 -1.31438 -0.00467 0.00019 0.00027 0.00024 0.57099 0.00116 0.00962 -0.00010 -0.17318 -0.20478 -0.18347 -0.04457 -0.04155 -0.00615 -0.01408 0.07025 -0.08632 0.01702 0.01279 -0.10645 -0.00010 0.05093 -0.14731 -0.01449 -0.02543 0.01804 0.00071 0.07489 -0.02095 -0.02421 -0.00123 -0.00329 0.06467 -0.00803 0.00401 0.02827 0.04695 0.02487 0.02134 0.15384 0.08779 0.15107 0.12541 -0.15270 0.40753 -0.15829 0.03644 -0.12069 -0.13154 -0.18438 -0.09717 -0.02155 -0.03227 0.02593 0.04450 0.02636 0.00166 0.05199 -0.00618 3.00777 -0.02655 0.00870 -0.00273 0.88150 0.00192 -0.00058 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-0.79996 0.75369 0.47708 0.00205 0.40530 0.30486 0.09364 0.17082 0.14576 0.03199 -0.13664 -0.01381 -0.01890 -0.16567 0.04429 0.00901 0.00128 -0.00505 0.00735 0.00026 0.00005 -0.00041 0.00017 0.00411 -0.00291 -0.00207 0.00005 0.01631 0.03183 0.06186 0.04352 -0.06326 -0.13375 -0.09622 0.00067 -0.18243 0.05154 -0.02252 -0.14254 -0.00110 1.16439 -0.68697 -0.09480 0.46477 -0.10242 -0.06089 0.17882 -0.06326 0.14894 0.01285 0.14752 -0.04035 0.01285 0.03548 0.03564 -0.05593 0.19033 -0.27452 -0.17119 -0.04185 -0.12797 0.20221 0.00726 -0.91841 1.44318 -1.06215 -0.23585 0.20498 -0.41401 -0.22752 -0.11628 -0.09525 -0.36621 -0.05239 0.16264 0.02602 0.08333 0.33376 -0.27861 0.01114 0.00180 0.01906 -0.05569 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74099 1.22745 0.97611 1.01022 1.06568 0.87132 1.79695 1.80410 1.79748 0.21153 0.21040 0.21088 0.67800 0.77032 0.69399 0.55998 0.77219 0.58947 1.17428 0.81429 0.72843 0.56589 0.85473 0.88268 0.93254 0.04422 0.13419 0.18370 1.17427 0.81425 0.71909 0.76603 0.81513 0.90507 0.95733 0.08461 0.15500 0.32359 1.17422 0.81436 0.72692 0.66744 0.88345 0.91663 0.92452 0.14106 0.20904 0.21745 0.51529 0.25651 0.51783 0.27711 0.51291 0.21908 0.51448 0.22749 0.51483 0.27328 0.51480 0.26230 0.51508 0.27539 0.51535 0.39683 -1.8151 -0.0524 -0.8993 2.0264 -39.4382 -33.8287 -32.3776 0.6572 -2.1837 -1.6053 -4.2234 1.3861 2.8373 0.6572 -2.1837 -1.6053 -51.4426 -4.1962 2.0503 -13.9618 3.9695 -3.5519 -11.5506 -1.8817 0.3136 -3.3284 -668.3177 -94.6639 -61.0898 -1.0032 -4.6907 -11.1991 0.4990 3.4789 0.3464 -120.5126 -112.5218 -22.7999 -6.7840 -0.0055 -1.6631 0 0 0 0 0 0 0 0 0 0 0 0 68.0971 AuxInfo=1/0/N:4,2,3,1/rA:12SCCCHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;;; 0.000000 2.881900 0.000000 1.901048 1.537777 0.000000 4.282196 1.546383 2.554535 0.000000 3.016006 1.106209 2.167645 2.189543 0.000000 3.076932 1.108288 2.174157 2.184343 1.775331 0.000000 2.413878 2.193750 1.103997 2.826185 2.530675 3.101416 0.000000 2.478505 2.198677 1.103630 2.829037 3.099270 2.543615 1.788452 0.000000 4.594100 2.201626 2.827065 1.106029 2.551367 3.110695 2.649702 3.200387 0.000000 5.077214 2.197368 3.515780 1.105018 2.535047 2.521572 3.839170 3.839639 1.786359 0.000000 4.626157 2.204458 2.822042 1.106256 3.115942 2.555354 3.190701 2.647379 1.787457 1.786748 0.000000 1.386728 3.018717 2.466801 4.451886 3.335711 2.693610 3.365862 2.717717 5.058416 5.101778 4.651570 0.000000 23.2543453 2.2403720 2.1506509 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 990 NPrTT= 4572 LenC2= 970 LenP2D= 3536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 7.43D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -516.788590137107 -516.821634804012 -0.033044666905 -516.910213273661 -0.088578469650 -516.910914150383 -0.000700876722 -516.912275601678 -0.001361451295 -516.912282717717 -0.000007116038 -516.912285718729 -0.000003001013 -516.912323529099 -0.000037810369 -516.912323562978 -0.000000033879 -516.912323562017 0.000000000960 -516.912323570158 -0.000000008140 -516.912323570205 -0.000000000047 -516.912323570203 0.000000000002 -516.912323570206 -0.000000000003 -516.912323570 14 5.154680098354e+02 -1.549102132954e+03 3.529595037759e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 939524096 MDV= 937328227 LenX= 937328227 LenY= 937323690 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.14130449e-01 -2.06163813e-02 -3.53819523e-01 1 2 3 4 5 6 7 8 9 10 11 12 16 6 6 6 1 1 1 1 1 1 1 1 0.034582291 -0.002114313 0.022121197 -0.006631571 -0.003061292 0.001851660 -0.016552396 -0.000225915 -0.005229492 -0.005943314 0.000503307 -0.000599486 0.004398905 0.003969569 0.003941603 0.003355244 0.004737013 -0.004987113 0.002904302 -0.002304556 0.004782095 -0.002773126 -0.005283408 -0.003763943 -0.002169859 -0.004509692 0.005397680 -0.006431217 0.003470698 0.000067769 -0.002458407 -0.004799429 -0.005423933 -0.002280853 0.009618017 -0.018158037 0.034582291 0.008933328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.917714443832 -516.917724993515 -0.000010549683 -516.917724924359 0.000000069156 -516.917725271583 -0.000000347224 -516.917725280600 -0.000000009017 -516.917725281609 -0.000000001009 -516.917725281663 -0.000000000053 -516.917725281664 -0.000000000001 -516.917725282 8 5.151363214582e+02 -1.540053361966e+03 3.486433070300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 939524096 MDV= 937328227 LenX= 937328227 LenY= 937323690 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= 2080 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 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 -88.072053 -9.926654 -9.902162 -9.890063 -7.673944 -5.697305 -5.692615 -5.682339 -0.731614 -0.669179 -0.587864 -0.530790 -0.425540 -0.390688 -0.364484 -0.355999 -0.329577 -0.307031 -0.294796 -0.275582 -0.196093 0.007069 0.023574 0.095550 0.107755 0.119637 0.155583 0.162468 0.169574 0.184836 0.201366 0.209775 0.261976 0.270328 0.288820 0.295094 0.310856 0.334287 0.387476 0.430332 0.437212 0.513952 0.570828 0.589224 0.681050 0.784509 0.877187 0.933064 0.957109 1.011896 1.038502 1.072752 1.090980 1.108337 1.159321 1.308101 5.121492 5.152117 5.156327 7.325661 22.488172 22.596491 22.641294 191.550071 121.096295 15.958427 15.959004 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0.13646 0.18104 1.17439 0.81425 0.71949 0.77467 0.77995 0.89160 0.94905 0.09741 0.17038 0.29965 1.17426 0.81440 0.72559 0.68156 0.87101 0.91045 0.91909 0.14232 0.20935 0.21923 0.51124 0.26570 0.51289 0.28532 0.51010 0.23034 0.51072 0.23688 0.51011 0.27798 0.51021 0.26808 0.51026 0.28036 0.49450 0.41508 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S C C C H H H H H H H H -0.029850 -0.302297 -0.670833 -0.667242 0.223064 0.201785 0.259559 0.252406 0.211904 0.221709 0.209380 0.090417 0.00000 -7.38833409e-01 -7.91517369e-05 -3.46755381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8779 -0.0002 -0.8814 2.0745 -39.1128 -33.9243 -32.7040 0.9219 -2.1536 -1.5802 -3.8658 1.3228 2.5430 0.9219 -2.1536 -1.5802 -54.7861 -3.0962 1.3612 -14.9556 4.7514 -4.0368 -12.6991 -1.6666 0.0116 -3.5369 -712.8912 -95.1130 -62.1583 2.0752 -6.9385 -9.8500 0.5544 1.9114 0.1117 -129.1781 -121.2825 -22.8981 -7.4120 -0.3725 -1.2869 0 -516.9177253 8.757E-9 5.535E-5 -2.8741069,0.9834328,1.8906741,0.6853825,-1.6011663,-1.174864 C01 [X(C3H8S1)] -0.7388334 -0.0000792 -0.3467554 @ 0.000063406 0.000156930 -0.000125343 0.000143029 -0.000011970 0.000007039 0.000036644 -0.000025252 0.000057676 -0.000083977 -0.000025718 0.000007450 -0.000023249 -0.000017409 0.000028113 -0.000025790 -0.000015861 -0.000006783 -0.000074465 0.000031250 -0.000059331 -0.000010901 0.000011403 -0.000015986 -0.000006754 -0.000005288 0.000000850 -0.000002439 -0.000005660 -0.000002185 -0.000014817 -0.000013064 -0.000002149 -0.000000688 -0.000079361 0.000110650 68.0971 AuxInfo=1/0/N:4,2,3,1/rA:12SCCCHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000007848 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 68.0971 0 1 AuxInfo=1/0/N:4,2,3,1/rA:12SCCCHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8580.inp" -scrdir="/scratch/" chk=000007848-Freq.chk nprocshared=8 mem=31GB #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 000007848 1 2 3 4 5 6 7 8 9 10 11 12 32 12 12 12 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000195 0.000075 0.014817 0.005171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.272261e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 159.3560110801 64 140 64 21 21 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 68.0971 AuxInfo=1/0/N:4,2,3,1/rA:12SCCCHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;;; 0.000000 2.881900 0.000000 1.901049 1.537776 0.000000 4.282196 1.546384 2.554535 0.000000 3.016005 1.106209 2.167644 2.189543 0.000000 3.076932 1.108288 2.174157 2.184343 1.775331 0.000000 2.413879 2.193750 1.103997 2.826185 2.530675 3.101416 0.000000 2.478505 2.198677 1.103630 2.829037 3.099269 2.543615 1.788451 0.000000 4.594100 2.201626 2.827065 1.106029 2.551367 3.110695 2.649702 3.200386 0.000000 5.077213 2.197368 3.515779 1.105018 2.535047 2.521572 3.839169 3.839638 1.786359 0.000000 4.626156 2.204458 2.822041 1.106256 3.115942 2.555354 3.190700 2.647378 1.787457 1.786748 0.000000 1.386727 3.018717 2.466802 4.451886 3.335712 2.693610 3.365863 2.717718 5.058416 5.101778 4.651570 0.000000 C3H8S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 68.0971 AuxInfo=1/0/N:4,2,3,1/rA:12SCCCHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;;; 23.2543508 2.2403720 2.1506510 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= 990 NPrTT= 4572 LenC2= 970 LenP2D= 3536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 7.43D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -516.801405866849 -516.828969093530 -0.027563226682 -516.914637298522 -0.085668204991 -516.915421742345 -0.000784443823 -516.917701098598 -0.002279356253 -516.917713005282 -0.000011906684 -516.917717532530 -0.000004527249 -516.917745882261 -0.000028349730 -516.917745912675 -0.000000030414 -516.917745911430 0.000000001245 -516.917745919354 -0.000000007924 -516.917745919396 -0.000000000043 -516.917745919396 0.000000000001 -516.917745919396 0.000000000000 -516.917745919 14 5.151362774475e+02 -1.540053320678e+03 3.486432862310e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3082180. IVT= 31866 IEndB= 31866 NGot= 4160749568 MDV= 4158553463 LenX= 4158553463 LenY= 4158548926 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 4160749380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3052227. 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.32D-15 2.56D-09 XBig12= 6.17D+01 4.09D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.32D-15 2.56D-09 XBig12= 6.57D+00 7.73D-01. 36 vectors produced by pass 2 Test12= 2.32D-15 2.56D-09 XBig12= 4.60D-02 3.66D-02. 34 vectors produced by pass 3 Test12= 2.32D-15 2.56D-09 XBig12= 6.18D-06 5.12D-04. 12 vectors produced by pass 4 Test12= 2.32D-15 2.56D-09 XBig12= 1.30D-10 1.85D-06. 3 vectors produced by pass 5 Test12= 2.32D-15 2.56D-09 XBig12= 5.46D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 157 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.768 -4.004 41.684 -0.719 -4.037 40.868 90.937 -9.290 66.457 -3.088 -10.288 68.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT83.400S 2017-04-16T02:36:33.000+02:00 -88.07205 -9.92666 -9.90216 -9.89006 -7.67394 -5.69730 -5.69262 -5.68234 -0.73162 -0.66918 -0.58786 -0.53079 -0.42554 -0.39069 -0.36448 -0.35600 -0.32958 -0.30703 -0.29480 -0.27558 -0.19609 0.00707 0.02357 0.09555 0.10776 0.11964 0.15558 0.16247 0.16958 0.18484 0.20137 0.20978 0.26198 0.27033 0.28882 0.29510 0.31086 0.33429 0.38748 0.43033 0.43721 0.51395 0.57082 0.58922 0.68105 0.78451 0.87719 0.93305 0.95711 1.01189 1.03850 1.07275 1.09098 1.10834 1.15932 1.30810 5.12149 5.15214 5.15634 7.32566 22.48816 22.59648 22.64128 191.55007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S C C C H H H H H H H H -0.029851 -0.302388 -0.670852 -0.667166 0.223084 0.201808 0.259578 0.252422 0.211890 0.221691 0.209367 0.090417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 S C C C 0.060566 0.122504 -0.158852 -0.024218 0.00000 -7.34636921e-01 -7.17366954e-02 3.48305461e-01 6.27681577e+01 -4.00372695e+00 4.16842740e+01 -7.19383771e-01 -4.03694058e+00 4.08681033e+01 -10.4712 -0.0013 0.0017 0.0033 13.4913 41.8196 110.4362 197.3103 216.2083 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 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 110.2207 197.2807 216.1571 238.1521 345.9727 668.4013 728.7278 789.9846 889.5042 903.7721 1042.6854 1088.1355 1116.1921 1223.1568 1260.7907 1286.0110 1332.3869 1388.3737 1451.0972 1472.5714 1476.5348 1484.5028 2431.8343 2976.7302 2987.3882 3022.2585 3039.3774 3073.4054 3078.6998 3097.7967 2.3010 1.0897 1.5754 1.6450 4.2303 3.2365 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