Gaussian 09 GINC-KIMIK2121 CBGUSER 000005142 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0998 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.2/rA:11SNN2C3CHHHHHH/rB:;;s1s2s3;s1;s5;s5;s5;s2;s2;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17179.inp" -scrdir="/scratch/" chk=000005142.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005142 1 2 3 4 5 6 7 8 9 10 11 32 14 14 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 2 3 3 5 5 5 4 5 4 9 10 4 11 6 7 8 1.7631 1.8059 1.3666 1.0142 1.0143 1.2947 1.0254 1.0933 1.0931 1.093 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 4 4 4 9 4 1 1 2 1 1 1 6 6 7 1 2 2 2 3 4 4 4 5 5 5 5 5 5 5 9 10 10 11 2 3 3 6 7 8 7 8 8 101.9258 121.2953 121.3042 117.4004 109.0578 114.6051 120.2944 125.1004 110.2614 109.3753 110.6777 108.6866 109.2495 108.5452 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 5 5 4 4 4 9 9 10 10 11 11 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 4 4 4 4 4 4 2 3 6 7 8 1 3 1 3 1 2 120.098 -60.0042 -55.7646 -175.2265 65.2296 179.9727 0.0806 -0.116 179.9918 -0.4895 179.3969 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 45 100 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= 1081 NPrTT= 5172 LenC2= 1062 LenP2D= 3886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 6.56D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00390 0.00762 0.01841 0.02825 0.04860 0.09775 0.10440 0.11485 0.14876 0.15799 0.16024 0.16285 0.17652 0.19145 0.24044 0.25393 0.29287 0.29730 0.34463 0.34675 0.35699 0.43380 0.45266 0.45595 0.51177 0.70719 RFO step: Lambda=-8.79768697D-08. 1 2 3 0.00229884 0.00000435 0.00000000 0.00000299 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 3.58078 3.54384 2.61366 1.92404 1.92009 2.45843 1.94871 2.08070 2.08006 2.08205 1.72927 2.05300 2.12709 2.09613 2.03623 1.91577 2.24347 2.12390 1.92570 1.84703 1.93149 1.91476 1.93680 1.90587 2.93111 -0.22074 -0.97479 -3.04495 1.17563 3.07160 -0.06057 -0.19642 2.95460 -0.06829 3.06196 0.00009 -0.00010 -0.00009 0.00001 0.00001 -0.00006 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00005 0.00000 -0.00005 0.00002 0.00000 -0.00004 0.00004 0.00002 0.00002 0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00022 -0.00016 -0.00026 -0.00004 0.00001 -0.00013 -0.00011 -0.00002 -0.00004 -0.00003 -0.00002 0.00047 0.00009 -0.00026 0.00035 -0.00004 -0.00035 0.00040 0.00001 -0.00007 -0.00003 -0.00008 0.00014 0.00001 0.00186 0.00207 -0.00084 -0.00071 -0.00067 0.00052 0.00033 0.00328 0.00309 0.00065 0.00088 0.00030 -0.00029 -0.00002 0.00003 -0.00001 -0.00006 -0.00001 0.00005 0.00007 0.00003 0.00007 0.00005 0.00008 -0.00007 -0.00003 0.00007 0.00007 -0.00014 0.00012 0.00016 0.00020 -0.00019 -0.00019 -0.00008 0.00114 0.00112 -0.00015 -0.00008 -0.00018 0.00036 0.00037 0.00085 0.00087 0.00033 0.00032 0.00053 -0.00045 -0.00028 -0.00001 0.00000 -0.00020 -0.00012 0.00003 0.00004 0.00000 0.00005 0.00052 0.00017 -0.00033 0.00032 0.00002 -0.00028 0.00026 0.00013 0.00009 0.00017 -0.00027 -0.00005 -0.00007 0.00299 0.00319 -0.00100 -0.00079 -0.00085 0.00088 0.00070 0.00413 0.00396 0.00098 0.00120 3.58131 3.54339 2.61338 1.92403 1.92009 2.45823 1.94859 2.08073 2.08009 2.08205 1.72932 2.05352 2.12726 2.09581 2.03656 1.91579 2.24319 2.12416 1.92583 1.84712 1.93166 1.91449 1.93675 1.90580 2.93410 -0.21755 -0.97579 -3.04574 1.17477 3.07247 -0.05987 -0.19228 2.95856 -0.06731 3.06316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000035 0.007019 0.002299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.344762e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 2 3 3 5 5 5 4 5 4 9 10 4 11 6 7 8 1.8949 1.8753 1.3831 1.0182 1.0161 1.3009 1.0312 1.1011 1.1007 1.1018 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 4 4 4 9 4 1 1 2 1 1 1 6 6 7 1 2 2 2 3 4 4 4 5 5 5 5 5 5 5 9 10 10 11 2 3 3 6 7 8 7 8 8 99.0797 117.6283 121.8736 120.0997 116.6675 109.7654 128.5414 121.6907 110.3345 105.8271 110.6663 109.7075 110.9704 109.1981 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 5 5 4 4 4 9 9 10 10 11 1 1 1 1 1 2 2 2 2 3 4 4 5 5 5 4 4 4 4 4 2 3 6 7 8 1 3 1 3 1 167.94 -12.6474 -55.8516 -174.4626 67.3584 175.9895 -3.4705 -11.2539 169.2861 -3.9127 -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 84.0998 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.2/rA:11SNN2C3CHHHHHH/rB:;;s1s2s3;s1;s5;s5;s5;s2;s2;s3;/rC:;;;;;;;;;;; 0.000000 2.642419 0.000000 2.662304 2.361900 0.000000 1.763102 1.366562 1.294727 0.000000 1.805893 3.766436 3.190210 2.772306 0.000000 2.413307 3.642488 3.388901 2.921227 1.093307 0.000000 2.401243 4.660789 4.232024 3.741670 1.093121 1.776526 0.000000 2.418664 4.215283 2.967609 3.012870 1.093019 1.782683 1.774718 0.000000 3.605957 1.014220 2.644905 2.082317 4.600984 4.376792 5.557160 4.930800 0.000000 2.728882 1.014255 3.266223 2.082434 3.963498 3.810655 4.691754 4.628207 1.733252 0.000000 2.578961 3.192189 1.025360 1.895952 2.809462 3.259705 3.766967 2.315377 3.624419 3.978344 0.000000 6.7215655 3.0209660 2.4734105 -7.68896 -5.71221 -5.70645 -5.69736 -0.88326 -0.79768 -0.73287 -0.61975 -0.54567 -0.49335 -0.41955 -0.41583 -0.39568 -0.38447 -0.34367 -0.29843 -0.22475 -0.20654 -0.18871 -0.02397 0.03817 0.04390 0.06217 0.09777 0.12830 0.14479 0.15641 0.17702 0.22132 0.25089 0.26068 0.27655 0.29358 0.34098 0.36801 0.42230 0.46254 0.48837 0.50706 0.55118 0.56813 0.59001 0.60138 0.64396 0.68466 0.77279 0.80845 0.87935 0.92566 0.96925 1.01826 1.06527 1.07840 1.09778 1.26807 1.40053 5.13452 5.13822 5.19619 7.37622 22.40955 22.54630 31.42909 31.51808 191.62594 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 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 -88.08353 -14.02101 -13.96590 -9.98863 -9.92324 -7.68896 -5.71221 -5.70645 -5.69736 -0.88326 -0.79768 -0.73287 -0.61975 -0.54567 -0.49335 -0.41955 -0.41583 -0.39568 -0.38447 -0.34367 -0.29843 -0.22475 -0.20654 -0.18871 -0.02397 0.03817 0.04390 0.06217 0.09777 0.12830 0.14479 0.15641 0.17702 0.22132 0.25089 0.26068 0.27655 0.29358 0.34098 0.36801 0.42230 0.46254 0.48837 0.50706 0.55118 0.56813 0.59001 0.60138 0.64396 0.68466 0.77279 0.80845 0.87935 0.92566 0.96925 1.01826 1.06527 1.07840 1.09778 1.26807 1.40053 5.13452 5.13822 5.19619 7.37622 22.40955 22.54630 31.42909 31.51808 191.62594 0.39616 0.00000 0.00000 0.00000 0.00000 -0.11459 0.00002 0.00198 0.00000 0.00701 -0.00519 0.02256 -0.01385 -0.01018 0.01009 0.00358 -0.00519 -0.00079 -0.00109 -0.00523 0.01218 -0.00127 -0.00118 0.00066 -0.00605 -0.00706 -0.01066 0.00398 0.00594 0.00370 0.00050 0.00069 -0.00172 0.00448 -0.00143 -0.00408 0.00431 0.00651 0.00115 -0.00307 0.00029 0.00860 -0.00523 -0.01181 -0.00115 0.00437 -0.00667 0.00013 0.00306 -0.00929 -0.01228 -0.01368 -0.00297 -0.00462 -0.00743 0.00061 0.00468 -0.00399 0.00153 0.00836 0.00093 -0.00006 -0.00304 -0.00055 0.10873 -0.00112 -0.00029 -0.00046 -0.00026 -1.52056 0.67074 0.00001 0.00001 0.00002 0.00001 -0.32334 0.00006 0.00565 -0.00001 0.02094 -0.01551 0.06751 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-0.04763 -0.00566 0.00102 0.05061 0.01024 -2.53512 0.02656 0.00648 0.01017 0.00573 -1.31818 -0.00470 0.00020 0.00017 0.00054 0.00031 0.57066 -0.00018 -0.00972 0.00000 -0.07407 0.05560 -0.23970 0.14796 0.10691 -0.10866 -0.03637 0.05487 0.00899 0.01236 0.05405 -0.12538 0.01117 0.01221 -0.00880 0.05825 0.06859 0.11078 -0.05597 -0.06881 -0.03484 0.00606 -0.00393 0.02844 -0.04837 0.01653 0.06037 -0.06482 -0.07336 -0.02280 0.06473 -0.01112 -0.15069 0.10129 0.20114 0.01942 -0.08204 0.14686 -0.00008 -0.06807 0.18907 0.26312 0.29181 0.04779 0.09769 0.16261 -0.02872 -0.09321 0.07186 -0.03486 -0.16821 -0.01777 -0.00031 -0.02520 -0.00758 3.03321 -0.04330 -0.00967 -0.01953 -0.01090 0.88914 0.00204 -0.00059 -0.00050 -0.00144 -0.00075 0.05439 0.00033 0.00188 0.00012 0.12671 -0.10055 0.43389 -0.27442 -0.19608 0.19884 0.06047 -0.09733 -0.01842 -0.02770 -0.08934 0.20519 -0.01533 -0.02548 0.01758 -0.06184 -0.06190 -0.14602 0.17188 0.13734 0.01104 -0.08493 -0.00838 -0.11126 0.07630 -0.05911 -0.22454 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0.01456 -0.05169 -0.02341 -0.03731 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74099 1.22744 0.97631 1.00931 1.07438 0.79898 1.78965 1.80648 1.80266 0.21174 0.20960 0.21036 0.59559 0.80401 0.75360 0.26623 0.78816 0.71648 1.15907 0.83140 0.82414 0.68924 1.01141 0.98004 1.16646 0.21991 0.17366 0.48884 1.15974 0.83050 0.88399 0.74544 1.04764 0.94795 0.94347 0.23119 0.13858 0.31621 1.17444 0.81433 0.77912 0.38587 0.85892 0.90192 0.80693 0.22572 0.09488 0.22049 1.17419 0.81439 0.72491 0.80857 0.89675 0.93348 0.90932 0.19613 0.21837 0.19679 0.50934 0.21500 0.50764 0.22191 0.51178 0.22836 0.48982 0.17883 0.49085 0.17663 0.51081 0.25268 -0.9947 -1.8245 1.4301 2.5226 -32.4674 -38.4549 -40.0352 -7.6387 0.2345 -2.4822 4.5184 -1.4691 -3.0494 -7.6387 0.2345 -2.4822 25.0537 4.9186 11.8736 7.2541 -5.7827 11.3443 9.9974 4.1237 2.6698 -1.1008 -377.7293 -178.4879 -101.3538 -15.5832 7.5740 -31.7824 -14.8350 -12.8303 -6.5843 -109.7418 -91.6426 -49.3435 -6.6195 -0.3347 -2.4553 0 0 0 0 0 0 0 0 0 0 0 84.0998 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.2/rA:11SNN2C3CHHHHHH/rB:;;s1s2s3;s1;s5;s5;s5;s2;s2;s3;/rC:;;;;;;;;;;; 0.000000 2.697404 0.000000 2.890485 2.344330 0.000000 1.894867 1.383090 1.300944 0.000000 1.875320 4.111626 3.129833 2.868603 0.000000 2.482785 4.226579 3.020304 2.989362 1.101059 0.000000 2.419581 4.965950 4.220050 3.832815 1.100719 1.800362 0.000000 2.487797 4.435137 3.060884 3.106222 1.101773 1.815089 1.795292 0.000000 3.665121 1.018160 2.547650 2.062924 4.920807 4.933427 5.848574 5.136763 0.000000 2.731655 1.016067 3.259263 2.104631 4.411623 4.602147 5.099401 4.890948 1.762576 0.000000 2.998366 3.255485 1.031212 1.989990 2.617041 2.495534 3.707430 2.323383 3.565438 4.086287 0.000000 6.7438262 2.9575547 2.1009055 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= 70 70 70 70 70 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 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 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 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= 1081 NPrTT= 5172 LenC2= 1060 LenP2D= 3824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 7.14D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 69 69 69 69 69 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -586.861727750213 -586.776335712837 0.085392037377 -586.973124625904 -0.196788913068 -586.966087227757 0.007037398147 -587.009230165880 -0.043142938123 -587.023565675784 -0.014335509904 -587.023883905058 -0.000318229273 -587.023909717987 -0.000025812929 -587.023910500710 -0.000000782723 -587.023969801320 -0.000059300611 -587.023969846281 -0.000000044960 -587.023969828980 0.000000017301 -587.023969861491 -0.000000032511 -587.023969864263 -0.000000002772 -587.023969864283 -0.000000000020 -587.023969864293 -0.000000000010 -587.023969864292 0.000000000001 -587.023969864 17 5.854931066736e+02 -1.841583310353e+03 4.417490806001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013403. IVT= 34252 IEndB= 34252 NGot= 2818572288 MDV= 2815449182 LenX= 2815449182 LenY= 2815443841 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.91340338e-01 -7.17806602e-01 5.62662806e-01 1 2 3 4 5 6 7 8 9 10 11 16 7 7 6 6 1 1 1 1 1 1 -0.027426634 -0.052399274 -0.037845898 0.009950421 -0.011822781 0.003976211 0.018844068 0.015124559 0.009618918 0.014821425 0.014945514 0.009436199 -0.009759039 0.014027781 0.017398702 -0.000109494 0.000161543 0.005854698 -0.002920615 -0.003656200 -0.003675443 -0.002234150 0.006489308 0.000829293 0.003264306 0.006290099 -0.001665410 -0.003417285 -0.001105077 0.000163601 -0.001013005 0.011944527 -0.004090870 0.052399274 0.014905636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -587.040824012281 -587.040851972835 -0.000027960554 -587.040851991979 -0.000000019143 -587.040852094347 -0.000000102368 -587.040852173549 -0.000000079202 -587.040852176067 -0.000000002518 -587.040852176162 -0.000000000095 -587.040852176168 -0.000000000006 -587.040852176173 -0.000000000005 -587.040852176 9 5.850525857169e+02 -1.826945604762e+03 4.347394684766e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013403. IVT= 34252 IEndB= 34252 NGot= 2818572288 MDV= 2815449182 LenX= 2815449182 LenY= 2815443841 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= 2485 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 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 -88.089797 -14.016307 -13.971789 -9.997251 -9.929614 -7.690834 -5.714110 -5.709352 -5.699933 -0.870388 -0.783757 -0.714275 -0.607993 -0.540283 -0.492295 -0.428066 -0.407550 -0.392890 -0.357507 -0.335225 -0.313494 -0.211923 -0.208134 -0.200289 -0.012405 0.000973 0.014443 0.062175 0.094557 0.127342 0.133922 0.154799 0.174489 0.232398 0.239712 0.255442 0.285273 0.313786 0.323509 0.387415 0.431445 0.470086 0.491506 0.505781 0.531285 0.546968 0.563476 0.608553 0.649724 0.691518 0.788289 0.818292 0.861875 0.925227 0.957704 1.037721 1.056399 1.071018 1.135397 1.260797 1.385559 5.122402 5.126989 5.189344 7.356029 22.380489 22.528621 31.429958 31.517904 191.596150 121.096266 22.046942 22.047789 15.960888 15.956764 18.392603 17.452783 17.460408 17.473304 1.919427 2.018516 1.879379 1.742089 1.711350 1.488104 1.599268 1.260000 0.992061 1.456788 1.326572 1.824648 1.832354 1.807557 1.780432 1.877341 1.950642 2.311800 1.332451 1.391388 1.289074 1.135941 1.049379 1.400635 1.434285 1.261649 1.488666 1.339232 1.339966 1.378090 1.636050 1.921109 2.753672 2.142035 2.587562 3.023975 2.328933 2.339795 2.503109 2.729508 2.248971 2.819666 2.545622 2.951411 3.225636 2.939289 2.749280 2.561207 2.644205 2.724387 3.305340 3.751358 13.842477 13.880892 13.885962 29.718069 57.400947 57.392499 80.071477 80.069915 495.136883 5.850525857169D+02 PT260.800S 2017-04-14T06:39:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C H H H H H H 0.218025 -0.544173 -0.244691 -0.262604 -0.872903 0.275661 0.270448 0.259860 0.331349 0.332516 0.236511 0.00000 -7.69083 -5.71411 -5.70935 -5.69993 -0.87039 -0.78376 -0.71427 -0.60799 -0.54028 -0.49230 -0.42807 -0.40755 -0.39289 -0.35751 -0.33522 -0.31349 -0.21192 -0.20813 -0.20029 -0.01240 0.00097 0.01444 0.06218 0.09456 0.12734 0.13392 0.15480 0.17449 0.23240 0.23971 0.25544 0.28527 0.31379 0.32351 0.38742 0.43145 0.47009 0.49151 0.50578 0.53128 0.54697 0.56348 0.60855 0.64972 0.69152 0.78829 0.81829 0.86187 0.92523 0.95770 1.03772 1.05640 1.07102 1.13540 1.26080 1.38556 5.12240 5.12699 5.18934 7.35603 22.38049 22.52862 31.42996 31.51790 191.59615 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 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 -88.08980 -14.01631 -13.97179 -9.99725 -9.92961 -7.69083 -5.71411 -5.70935 -5.69993 -0.87039 -0.78376 -0.71427 -0.60799 -0.54028 -0.49230 -0.42807 -0.40755 -0.39289 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1.08231 0.82657 1.78872 1.79624 1.80999 0.21241 0.21163 0.20971 0.57449 0.66633 0.83975 0.35104 0.59472 0.94370 1.15907 0.83142 0.82147 0.71015 0.96176 0.97562 1.21460 0.18553 0.18039 0.54541 1.15971 0.83055 0.88091 0.73766 1.05802 0.92965 0.95870 0.24744 0.12139 0.37596 1.17465 0.81439 0.78066 0.39545 0.82920 0.87927 0.77237 0.17548 0.05820 0.22500 1.17427 0.81440 0.72318 0.81949 0.87706 0.87312 0.94648 0.21248 0.18270 0.23856 0.50542 0.21934 0.50494 0.22973 0.50721 0.23048 0.48657 0.18036 0.49096 0.18192 0.50110 0.24783 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C H H H H H H 0.137669 -0.585397 -0.299984 -0.104692 -0.861737 0.275235 0.265331 0.262308 0.333072 0.327119 0.251075 0.00000 -3.30937862e-01 -3.15630213e-01 1.36327451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8412 -0.8023 0.3465 1.2129 -30.5910 -37.6508 -41.2362 -8.1278 -1.0053 -1.0193 5.9016 -1.1581 -4.7435 -8.1278 -1.0053 -1.0193 31.8890 25.1635 -14.1553 11.4191 0.8169 -2.1843 7.1829 12.3195 -5.6100 -1.8315 -411.0601 -222.0021 -62.8575 -17.4810 5.1265 -34.2340 -11.9349 1.1534 -10.0511 -123.6189 -99.9811 -54.5515 -7.6255 2.0988 -4.5710 0 -587.0408522 3.967E-9 6.443E-5 4.3877176,-0.8610315,-3.526686,-6.0428043,-0.7473835,-0.7578122 C01 [X(C2H6N2S1)] -0.3309379 -0.3156302 0.1363275 @ -0.000145354 0.000027187 0.000010181 -0.000115127 0.000116651 -0.000001320 -0.000069725 -0.000049567 -0.000016402 0.000195100 0.000035429 0.000038133 0.000128210 -0.000111754 -0.000065866 -0.000020036 0.000007848 0.000014643 -0.000024851 0.000001347 0.000011184 -0.000019612 0.000019127 0.000020293 0.000027865 -0.000035619 0.000002898 0.000026326 -0.000009447 -0.000025972 0.000017204 -0.000001200 0.000012228 84.0998 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.2/rA:11SNN2C3CHHHHHH/rB:;;s1s2s3;s1;s5;s5;s5;s2;s2;s3;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000005142 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H6N2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 84.0998 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.2/rA:11SNN2C3CHHHHHH/rB:;;s1s2s3;s1;s5;s5;s5;s2;s2;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5556.inp" -scrdir="/scratch/" chk=000005142-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005142 1 2 3 4 5 6 7 8 9 10 11 32 14 14 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 (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| 0.000222 0.000071 0.050964 0.018113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.120215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 220.1126975698 70 156 70 24 24 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 84.0998 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.2/rA:11SNN2C3CHHHHHH/rB:;;s1s2s3;s1;s5;s5;s5;s2;s2;s3;/rC:;;;;;;;;;;; 0.000000 2.697404 0.000000 2.890485 2.344330 0.000000 1.894868 1.383090 1.300944 0.000000 1.875320 4.111626 3.129833 2.868603 0.000000 2.482785 4.226579 3.020304 2.989363 1.101059 0.000000 2.419581 4.965950 4.220050 3.832816 1.100719 1.800362 0.000000 2.487798 4.435137 3.060884 3.106223 1.101773 1.815090 1.795292 0.000000 3.665120 1.018160 2.547650 2.062924 4.920807 4.933427 5.848574 5.136763 0.000000 2.731655 1.016067 3.259263 2.104631 4.411624 4.602148 5.099401 4.890949 1.762576 0.000000 2.998366 3.255485 1.031213 1.989991 2.617041 2.495534 3.707430 2.323383 3.565438 4.086288 0.000000 C2H6N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 84.0998 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.2/rA:11SNN2C3CHHHHHH/rB:;;s1s2s3;s1;s5;s5;s5;s2;s2;s3;/rC:;;;;;;;;;;; 6.7438262 2.9575547 2.1009055 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= 1081 NPrTT= 5172 LenC2= 1060 LenP2D= 3824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 7.14D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 69 69 69 69 69 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -586.871164630416 -586.655031150077 0.216133480339 -586.972188998405 -0.317157848328 -587.005391479731 -0.033202481326 -587.034910090029 -0.029518610298 -587.040408003503 -0.005497913473 -587.040811287696 -0.000403284193 -587.040833407058 -0.000022119362 -587.040834023749 -0.000000616692 -587.040851235057 -0.000017211308 -587.040851101594 0.000000133464 -587.040851227648 -0.000000126054 -587.040851322430 -0.000000094782 -587.040851334062 -0.000000011632 -587.040851334160 -0.000000000098 -587.040851334160 0.000000000000 -587.040851334162 -0.000000000002 -587.040851334 17 5.850525754148e+02 -1.826945594488e+03 4.347394701691e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013799. IVT= 34648 IEndB= 34648 NGot= 2818572288 MDV= 2815448786 LenX= 2815448786 LenY= 2815443445 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= 2485 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= 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= 2818572104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3980867. 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= 2485 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. 33 vectors produced by pass 0 Test12= 3.07D-15 2.78D-09 XBig12= 1.23D+02 5.88D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.07D-15 2.78D-09 XBig12= 4.15D+01 1.95D+00. 33 vectors produced by pass 2 Test12= 3.07D-15 2.78D-09 XBig12= 2.53D-01 9.34D-02. 33 vectors produced by pass 3 Test12= 3.07D-15 2.78D-09 XBig12= 6.12D-05 1.26D-03. 18 vectors produced by pass 4 Test12= 3.07D-15 2.78D-09 XBig12= 3.40D-09 1.23D-05. 3 vectors produced by pass 5 Test12= 3.07D-15 2.78D-09 XBig12= 2.79D-13 9.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 153 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.470 0.306 60.887 0.177 -0.344 27.519 116.137 7.525 136.487 0.741 -0.089 38.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT90.900S 2017-04-14T06:40:10.000+02:00 -88.08980 -14.01631 -13.97179 -9.99725 -9.92961 -7.69083 -5.71411 -5.70935 -5.69993 -0.87039 -0.78376 -0.71427 -0.60799 -0.54028 -0.49230 -0.42807 -0.40755 -0.39289 -0.35751 -0.33523 -0.31349 -0.21193 -0.20813 -0.20029 -0.01240 0.00097 0.01444 0.06217 0.09455 0.12734 0.13392 0.15479 0.17449 0.23240 0.23971 0.25544 0.28530 0.31380 0.32351 0.38741 0.43145 0.47009 0.49150 0.50576 0.53127 0.54698 0.56346 0.60855 0.64972 0.69151 0.78828 0.81829 0.86188 0.92523 0.95770 1.03772 1.05640 1.07102 1.13540 1.26080 1.38558 5.12234 5.12695 5.18930 7.35601 22.38048 22.52861 31.42996 31.51790 191.59615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C H H H H H H 0.137662 -0.585418 -0.299958 -0.104669 -0.861764 0.275230 0.265335 0.262314 0.333074 0.327121 0.251071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 S N N C C 0.137662 0.074778 -0.048887 -0.104669 -0.058885 0.00000 -3.16460769e-01 -3.07213956e-01 1.82067437e-01 7.04702690e+01 3.06390221e-01 6.08867270e+01 1.77115504e-01 -3.43983841e-01 2.75194600e+01 -7.6358 -0.0039 -0.0031 0.0014 8.8137 14.9904 42.0534 144.8893 213.9625 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 41.8618 144.8712 213.9450 338.2866 370.6537 422.6931 461.4567 571.1658 591.9765 676.1224 715.9812 971.3695 980.7350 1027.9184 1080.9241 1258.7013 1343.1038 1449.2826 1461.4499 1594.5184 1673.1885 3006.0982 3121.2045 3136.8514 3458.5376 3548.1151 3702.5224 3.1559 1.0538 3.1998 1.2232 3.8055 4.6969 1.2252 3.4262 4.4159 7.4259 1.1439 1.1792 1.2606 1.2660 1.9790 2.9138 1.1473 1.0528 1.0546 1.1995 5.2680 1.0293 1.1054 1.1024 1.0778 1.0447 1.1047 0.0033 0.0130 0.0863 0.0825 0.3080 0.4944 0.1537 0.6585 0.9118 2.0001 0.3455 0.6556 0.7144 0.7881 1.3623 2.7199 1.2194 1.3029 1.3271 1.7969 8.6894 5.4804 6.3445 6.3910 7.5957 7.7490 8.9229 7.9760 0.1459 4.8183 66.8259 3.9613 32.2141 218.9865 38.7810 85.9843 3.5978 58.5662 10.9595 8.6781 189.1123 6.8930 247.4798 7.6101 16.7338 23.8073 73.8493 274.8022 20.5898 16.8822 5.9254 8.9405 53.4409 37.8447 16 7 7 6 6 1 1 1 1 1 1 0.00 -0.01 0.15 0.03 0.00 -0.20 -0.01 0.00 0.14 0.00 0.00 0.03 -0.02 0.03 -0.24 -0.19 0.14 -0.27 -0.04 0.06 -0.36 0.16 -0.07 -0.33 0.02 0.02 -0.20 0.08 -0.06 -0.50 -0.04 0.02 0.40 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.01 0.01 0.01 0.01 -0.02 0.36 0.37 -0.30 0.07 -0.01 0.59 -0.36 -0.31 -0.26 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.03 0.09 0.02 -0.04 -0.09 -0.02 0.21 0.05 -0.01 0.05 0.06 0.01 -0.26 -0.19 -0.01 -0.37 -0.07 -0.06 -0.10 -0.45 0.07 -0.48 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