Gaussian 09 GINC-KIMIK2065 CBGUSER 000085755 EM64L-G09RevD.01 14-Jun-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 148.1171 0 1 AuxInfo=1/0/N:11,9,10,12,8,6,5,4,7,2,3,1/E:(2,3)/CRV:5.3,9.3/rA:32OCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s1;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25408.inp" -scrdir="/scratch/" chk=000085755.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 000085755 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 3 12 3 4 5 13 9 10 6 14 15 8 16 17 7 18 19 8 11 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4285 1.4185 1.5269 1.5319 1.5371 1.1003 1.5284 1.5276 1.5319 1.0947 1.0979 1.5009 1.0963 1.0964 1.5082 1.0973 1.0967 1.3442 1.4999 1.087 1.0962 1.0962 1.0956 1.0961 1.0964 1.096 1.0948 1.0951 1.0949 1.0959 1.0924 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 3 4 4 5 1 1 1 2 2 9 2 2 2 6 6 14 2 2 2 8 8 16 4 4 4 7 7 18 6 6 8 5 5 7 3 3 3 21 21 22 3 3 3 24 24 25 7 7 7 27 27 28 1 1 1 30 30 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 4 5 13 5 13 13 2 9 10 9 10 10 6 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 8 11 11 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 111.2652 111.1854 110.7851 108.8462 110.2261 107.6978 107.9835 108.6064 108.5134 107.4908 110.9319 110.6324 110.5564 111.2037 111.9726 110.281 107.4859 108.8697 106.8635 113.2161 111.7338 109.529 107.4942 107.5186 107.0795 113.7194 109.3237 108.3672 108.3442 109.8396 107.0381 121.9292 116.1547 121.916 123.6797 116.4893 119.8306 112.5226 111.0349 112.2954 105.6395 106.4774 108.5191 112.7482 110.9028 112.2761 105.5791 106.6751 108.3021 110.316 112.1856 110.2327 107.7372 108.5354 107.7113 106.3407 113.5829 113.3883 105.5949 105.5517 111.5775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 12 3 3 3 4 4 4 5 5 5 13 13 13 3 3 3 5 5 5 13 13 13 3 3 3 4 4 4 13 13 13 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 2 2 2 14 14 14 15 15 15 2 2 16 16 17 17 4 4 18 18 19 19 6 6 11 11 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 3 3 3 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 2 9 10 30 31 32 1 9 10 1 9 10 1 9 10 6 14 15 6 14 15 6 14 15 8 16 17 8 16 17 8 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 18 19 7 18 19 7 18 19 7 20 7 20 7 20 8 11 8 11 8 11 5 20 5 20 27 28 29 27 28 29 -179.997 -59.3155 60.2727 178.8753 63.1748 -65.5804 62.1073 -57.068 179.8578 -60.8292 179.9954 56.9213 -179.4167 61.408 -61.6661 177.7655 57.4966 -61.3578 -58.9773 -179.2462 61.8994 58.6003 -61.6686 179.477 167.6598 46.1185 -72.3622 44.1695 -77.3719 164.1475 -73.2313 165.2273 46.7467 79.0075 -162.8186 -41.1182 -161.7613 -43.5874 78.113 -38.6433 79.5306 -158.769 -78.0366 163.8073 42.4944 163.5318 45.3757 -75.9372 40.2402 -77.9159 160.7712 43.261 -77.9611 165.7055 166.1485 44.9264 -71.407 -78.4414 160.3365 44.0031 -14.6615 165.1008 109.2324 -71.0054 -135.7809 43.9813 -13.1507 166.9372 108.6168 -71.2954 -134.7802 45.3076 -1.5062 178.739 178.4009 -1.3538 -60.8208 179.0592 59.029 119.267 -0.853 -120.8832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 185 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6044 LenP2D= 20664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.57D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00414 0.00416 0.00508 0.00589 0.00757 0.01146 0.01253 0.01310 0.01447 0.01674 0.02929 0.03040 0.03838 0.04107 0.04648 0.04741 0.04929 0.05335 0.05491 0.05498 0.05578 0.05634 0.05734 0.06027 0.06640 0.07068 0.07240 0.07681 0.08112 0.08170 0.09500 0.09518 0.09833 0.10323 0.10655 0.11932 0.14881 0.15410 0.15524 0.15964 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16031 0.16170 0.16205 0.16869 0.18708 0.19670 0.23097 0.24964 0.26905 0.28027 0.28366 0.28555 0.29342 0.29740 0.30956 0.31971 0.32481 0.33486 0.33691 0.33918 0.33964 0.34002 0.34072 0.34088 0.34093 0.34104 0.34114 0.34137 0.34165 0.34196 0.34235 0.34262 0.34285 0.34417 0.34539 0.35081 0.35687 0.35909 0.42360 0.44994 0.54334 RFO step: Lambda=-7.60487967D-07. 1 2 3 0.00216743 0.00000443 0.00000000 0.00000418 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.82432 2.75964 2.96050 2.92948 2.93422 2.10169 2.92764 2.92830 2.92046 2.08903 2.08920 2.86854 2.09688 2.09416 2.87747 2.10202 2.09776 2.57226 2.86571 2.07958 2.08782 2.08894 2.08416 2.08838 2.08929 2.08398 2.09520 2.08660 2.09578 2.08291 2.09637 2.09650 2.03558 1.97587 1.95803 1.85289 1.90261 1.88418 1.88628 1.81052 1.92637 1.92734 1.94331 1.93758 1.91671 1.94338 1.93640 1.88875 1.90276 1.92150 1.86964 1.97283 1.89311 1.92411 1.92332 1.89302 1.85384 1.97180 1.92247 1.91255 1.90486 1.90713 1.84036 2.11008 2.03398 2.13912 2.17588 2.03172 2.07557 1.94539 1.92297 1.93842 1.87657 1.88789 1.89053 1.94653 1.92202 1.93733 1.87698 1.88860 1.89037 1.94063 1.95281 1.93870 1.88595 1.85756 1.88437 1.83824 1.96202 1.96303 1.89932 1.89871 1.90001 3.12849 -1.07130 1.05135 3.13343 1.06777 -1.08430 1.04441 -1.02735 3.11451 -1.11794 3.09347 0.95216 3.10846 1.03670 -1.10462 3.02375 0.90107 -1.14533 -1.06705 3.09345 1.04705 0.97796 -1.14472 3.09206 2.96267 0.82435 -1.19869 0.75999 -1.37833 2.88181 -1.28369 2.86118 0.83814 1.30152 -2.89982 -0.80499 -2.98068 -0.89883 1.19600 -0.82742 1.25443 -2.93392 -1.26829 2.93243 0.83913 3.01669 0.93423 -1.15907 0.86007 -1.22240 2.96749 0.81734 -1.31788 2.94825 2.95947 0.82425 -1.19281 -1.27750 2.87047 0.85340 -0.23514 2.90024 1.88623 -1.26157 -2.37440 0.76098 -0.26687 2.87732 1.87817 -1.26083 -2.40082 0.74337 -0.02721 3.12074 3.11163 -0.02361 -1.06908 3.10345 0.99617 2.07515 -0.03550 -2.14278 -0.00002 -0.00016 -0.00015 0.00000 -0.00003 -0.00002 -0.00005 0.00001 0.00013 0.00010 -0.00001 0.00010 0.00000 0.00009 0.00013 0.00005 -0.00002 0.00009 0.00006 0.00004 0.00012 0.00009 0.00004 0.00010 0.00010 0.00003 0.00003 0.00006 0.00002 0.00014 0.00002 0.00003 0.00007 -0.00005 0.00000 0.00004 0.00006 -0.00003 -0.00002 0.00005 0.00000 -0.00003 -0.00004 0.00005 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00003 0.00006 -0.00002 -0.00004 -0.00002 -0.00001 0.00010 0.00003 -0.00006 -0.00002 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00002 -0.00005 -0.00003 -0.00001 0.00007 0.00002 0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00004 0.00001 -0.00004 -0.00006 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00004 0.00001 -0.00005 -0.00004 -0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00004 0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00012 0.00012 0.00007 0.00011 0.00006 -0.00006 -0.00002 -0.00007 0.00001 -0.00006 -0.00002 0.00005 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00005 0.00001 -0.00001 -0.00005 -0.00002 -0.00002 -0.00003 0.00004 -0.00010 -0.00010 0.00059 0.00010 0.00015 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0.00066 0.00055 0.00027 0.00026 0.00045 0.00044 0.00032 0.00031 -0.00032 -0.00043 -0.00047 -0.00059 -0.00042 -0.00054 -0.00006 -0.00004 0.00007 0.00008 -0.00033 -0.00028 -0.00027 -0.00044 -0.00040 -0.00038 0.00010 -0.00024 -0.00073 -0.00004 -0.00014 -0.00001 -0.00025 -0.00009 0.00030 0.00030 -0.00003 0.00031 0.00001 0.00026 0.00043 0.00016 -0.00007 0.00015 0.00011 0.00011 0.00034 0.00026 0.00011 0.00026 0.00030 0.00007 0.00008 0.00015 0.00004 0.00036 0.00005 0.00006 0.00004 -0.00022 0.00014 0.00026 0.00055 -0.00063 -0.00015 0.00068 0.00002 0.00003 -0.00042 0.00029 -0.00052 -0.00045 0.00000 0.00013 0.00034 0.00015 -0.00016 0.00008 0.00040 -0.00018 -0.00045 -0.00002 0.00017 -0.00026 -0.00011 -0.00014 0.00018 0.00006 0.00033 -0.00015 0.00012 0.00003 0.00011 -0.00033 0.00022 -0.00029 0.00025 0.00045 -0.00023 -0.00030 0.00010 -0.00025 0.00061 0.00030 -0.00043 -0.00014 -0.00014 -0.00012 -0.00004 0.00009 -0.00011 0.00024 -0.00004 0.00012 -0.00018 -0.00030 -0.00012 -0.00005 0.00050 -0.00046 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0.00210 0.00231 0.00195 0.00208 0.00230 0.00251 0.00272 0.00232 0.00253 -0.00212 -0.00262 -0.00247 -0.00297 -0.00190 -0.00240 -0.00004 -0.00026 0.00050 0.00028 -0.00249 -0.00219 -0.00216 -0.00301 -0.00271 -0.00267 2.82454 2.75951 2.95984 2.92955 2.93415 2.10161 2.92737 2.92814 2.92077 2.08928 2.08915 2.86890 2.09689 2.09439 2.87788 2.10216 2.09765 2.57244 2.86584 2.07967 2.08816 2.08918 2.08421 2.08865 2.08958 2.08400 2.09526 2.08673 2.09580 2.08331 2.09632 2.09645 2.03622 1.97574 1.95833 1.85328 1.90295 1.88344 1.88606 1.81106 1.92640 1.92737 1.94304 1.93811 1.91592 1.94295 1.93654 1.88893 1.90307 1.92158 1.86937 1.97302 1.89365 1.92391 1.92276 1.89286 1.85401 1.97145 1.92231 1.91252 1.90498 1.90721 1.84074 2.10985 2.03414 2.13919 2.17601 2.03138 2.07577 1.94521 1.92315 1.93913 1.87612 1.88740 1.89073 1.94640 1.92255 1.93789 1.87633 1.88829 1.89030 1.94051 1.95280 1.93880 1.88579 1.85784 1.88429 1.83827 1.96185 1.96276 1.89907 1.89851 1.90083 3.12800 -1.07179 1.04991 3.13370 1.06842 -1.08440 1.04408 -1.02790 3.11479 -1.11886 3.09234 0.95184 3.10741 1.03542 -1.10507 3.02290 0.90002 -1.14625 -1.06735 3.09297 1.04670 0.97718 -1.14570 3.09122 2.96130 0.82317 -1.20028 0.75830 -1.37982 2.87992 -1.28456 2.86050 0.83706 1.29585 -2.90605 -0.81039 -2.98583 -0.90455 1.19111 -0.83262 1.24866 -2.93886 -1.26978 2.93148 0.83755 3.01422 0.93229 -1.16164 0.85812 -1.22380 2.96545 0.81944 -1.31557 2.95019 2.96167 0.82666 -1.19077 -1.27540 2.87278 0.85535 -0.23306 2.90254 1.88874 -1.25884 -2.37208 0.76352 -0.26898 2.87470 1.87570 -1.26380 -2.40272 0.74096 -0.02724 3.12048 3.11213 -0.02333 -1.07157 3.10126 0.99401 2.07215 -0.03821 -2.14545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000042 0.009658 0.002167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.634799e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 3 12 3 4 5 13 9 10 6 14 15 8 16 17 7 18 19 8 11 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4946 1.4603 1.5666 1.5502 1.5527 1.1122 1.5492 1.5496 1.5454 1.1055 1.1056 1.518 1.1096 1.1082 1.5227 1.1123 1.1101 1.3612 1.5165 1.1005 1.1048 1.1054 1.1029 1.1051 1.1056 1.1028 1.1087 1.1042 1.109 1.1022 1.1094 1.1094 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 3 4 4 5 1 1 1 2 2 9 2 2 2 6 6 14 2 2 2 8 8 16 4 4 4 7 7 18 6 6 8 5 5 7 3 3 3 21 21 22 3 3 3 24 24 25 7 7 7 27 27 28 1 1 1 30 30 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 4 5 13 5 13 13 2 9 10 9 10 10 6 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 8 11 11 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 116.6302 113.2088 112.1871 106.1626 109.0116 107.9555 108.076 103.7352 110.373 110.4284 111.3433 111.015 109.8193 111.3477 110.9477 108.2173 109.0203 110.094 107.1223 113.0348 108.4672 110.2431 110.198 108.4619 106.2171 112.9758 110.1493 109.5812 109.1407 109.2703 105.4446 120.8987 116.5385 122.5627 124.6686 116.4089 118.9215 111.4628 110.1779 111.0633 107.5196 108.1684 108.3195 111.5277 110.1235 111.0007 107.5431 108.2086 108.3101 111.1901 111.8877 111.0795 108.0572 106.4305 107.9662 105.3234 112.4154 112.4731 108.823 108.7879 108.8626 -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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 12 12 12 3 3 3 4 4 4 5 5 5 13 13 13 3 3 3 5 5 5 13 13 13 3 3 3 4 4 4 13 13 13 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 2 2 2 14 14 14 15 15 15 2 2 16 16 17 17 4 4 18 18 19 19 6 6 11 11 6 6 6 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 2 9 10 30 31 32 1 9 10 1 9 10 1 9 10 6 14 15 6 14 15 6 14 15 8 16 17 8 16 17 8 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 18 19 7 18 19 7 18 19 7 20 7 20 7 20 8 11 8 11 8 11 5 20 5 20 27 28 29 27 28 179.2494 -61.3811 60.238 179.5322 61.179 -62.126 59.8406 -58.863 178.4484 -64.0534 177.243 54.5545 178.1019 59.3983 -63.2902 173.2481 51.6273 -65.6228 -61.1374 177.2417 59.9917 56.033 -65.5879 177.1621 169.7486 47.2319 -68.6796 43.5439 -78.9727 165.1158 -73.5499 163.9334 48.0219 74.5717 -166.1472 -46.1223 -170.7805 -51.4994 68.5255 -47.4074 71.8737 -168.1014 -72.6678 168.0157 48.0786 172.8438 53.5273 -66.4098 49.2783 -70.0382 170.0247 46.8302 -75.5087 168.9221 169.5651 47.2262 -68.343 -73.1955 164.4656 48.8964 -13.4728 166.1715 108.0732 -72.2825 -136.0431 43.6012 -15.2905 164.8581 107.611 -72.2404 -137.5567 42.5919 -1.5588 178.8052 178.2835 -1.3526 -61.2537 177.8146 57.0765 118.8976 -2.0341 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:11,9,10,12,8,6,5,4,7,2,3,1/E:(2,3)/CRV:5.3,9.3/rA:32OCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s1;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400801 0.000000 1.428500 1.526884 0.000000 2.914867 1.531885 2.523614 0.000000 2.897027 1.537064 2.521827 2.517406 0.000000 4.329351 2.528022 3.884303 1.531895 2.974428 0.000000 4.725598 2.885180 4.356354 2.545572 2.509349 1.508155 0.000000 4.182839 2.536518 3.862530 2.862009 1.500860 2.495105 1.344159 0.000000 2.400692 2.516948 1.528446 2.959696 3.880965 4.360740 5.231214 5.043868 0.000000 2.384518 2.511726 1.527609 3.876343 2.946465 5.039468 5.201703 4.405984 2.511856 0.000000 6.185184 4.372788 5.855023 3.900989 3.895833 2.553169 1.499946 2.487648 6.677217 6.661381 0.000000 1.418493 3.684140 2.350014 4.217375 4.201852 5.690160 6.143193 5.557456 2.790919 2.780322 7.603350 0.000000 3.347155 1.100327 2.151167 2.140609 2.148866 2.727105 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13228 0.85944 0.93623 0.91319 1.03041 1.36169 1.06312 0.22299 0.47794 0.27596 1.17428 0.81400 0.72333 0.59458 0.86335 0.87297 0.90427 0.00356 0.00453 0.15107 1.17442 0.81387 0.74885 0.43140 0.91496 0.89312 0.72453 -0.00788 -0.04862 -0.09922 1.17422 0.81417 0.71992 0.64082 0.86757 0.89667 0.92229 0.07246 0.17856 0.21392 1.17420 0.81414 0.72318 0.64570 0.88542 0.89041 0.92787 0.06799 0.13951 0.21828 1.17423 0.81412 0.72344 0.64409 0.88218 0.89214 0.91934 0.10945 0.15738 0.22241 1.17441 0.81407 0.75387 0.34387 0.89579 0.91282 0.76765 -0.14894 -0.15203 0.19195 1.17438 0.81403 0.74374 0.54529 0.89798 0.93360 0.78164 0.14231 0.13936 0.27044 1.17419 0.81422 0.72417 0.70908 0.91827 0.89301 0.92506 0.23574 0.16406 0.28104 1.17419 0.81422 0.72425 0.70904 0.91832 0.90069 0.91758 0.22621 0.18045 0.26592 1.17418 0.81427 0.72601 0.72342 0.88960 0.93392 0.92266 0.15838 0.26168 0.22974 1.17425 0.81428 0.74474 0.67364 0.74538 0.96775 0.96453 0.06708 0.18816 0.23129 0.52022 0.24706 0.52301 0.25840 0.51541 0.23520 0.51263 0.23106 0.52003 0.26661 0.51735 0.27533 0.51744 0.27216 0.52271 0.26406 0.51681 0.26737 0.51447 0.25592 0.51286 0.24170 0.51684 0.26857 0.51474 0.25641 0.51318 0.23681 0.51386 0.26680 0.51513 0.25709 0.51383 0.26840 0.51882 0.24782 0.52113 0.25956 0.52111 0.26053 1.3583 -0.3955 1.0075 1.7369 -69.2018 -74.0510 -76.7177 0.7678 0.0087 0.0104 4.1217 -0.7275 -3.3942 0.7678 0.0087 0.0104 15.4258 6.6095 -4.5697 -5.5233 0.8692 -10.0432 -0.8675 -1.5714 -2.9016 -0.0139 -2559.2112 -553.2994 -339.1791 -3.8739 -37.6760 -13.5128 0.1221 -20.1983 -2.6301 -526.8260 -494.0186 -153.2938 -2.0216 -3.9942 7.2077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:11,9,10,12,8,6,5,4,7,2,3,1/E:(2,3)/CRV:5.3,9.3/rA:32OCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s1;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408305 0.000000 1.494567 1.566630 0.000000 2.910731 1.550215 2.602238 0.000000 2.938991 1.552724 2.588918 2.526333 0.000000 4.358676 2.556522 3.964247 1.545442 3.007342 0.000000 4.778084 2.931327 4.456904 2.558144 2.551018 1.522690 0.000000 4.225114 2.561189 3.942359 2.857074 1.517965 2.510002 1.361182 0.000000 2.499206 2.573165 1.549241 3.082411 3.959180 4.452797 5.338666 5.130953 0.000000 2.500336 2.568409 1.549592 3.964014 3.014029 5.122793 5.301371 4.485771 2.535609 0.000000 6.252212 4.436558 5.971658 3.930817 3.953315 2.584894 1.516468 2.524772 6.799080 6.775726 0.000000 1.460337 3.788006 2.514539 4.282066 4.289720 5.774512 6.233321 5.632579 3.037280 3.027693 7.697779 0.000000 3.365499 1.112164 2.158994 2.168657 2.172438 2.742218 3.136796 2.905457 2.758237 2.785443 4.521235 4.631858 0.000000 3.223106 2.202405 2.803836 1.105469 3.501041 2.173482 3.491393 3.920220 2.680330 4.262161 4.745741 4.393782 2.553160 0.000000 2.577731 2.167256 2.871248 1.105559 2.735655 2.187385 2.924085 3.090351 3.508833 4.269913 4.219272 3.880857 3.074619 1.778753 0.000000 2.480677 2.175714 2.714355 2.910330 1.109622 3.619122 3.196670 2.167622 4.191320 3.159716 4.532165 3.712459 3.069763 3.873368 2.687422 0.000000 3.487727 2.197672 2.911741 3.483384 1.108184 3.909343 3.322476 2.144224 4.303478 2.741168 4.591672 4.662610 2.435657 4.354040 3.798321 1.773744 0.000000 5.008881 2.938588 4.317030 2.193174 3.605221 1.112341 2.160233 3.146540 4.557399 5.374630 2.941805 6.392484 2.690602 2.437093 3.096220 4.407326 4.311372 0.000000 4.942778 3.507401 4.776967 2.184174 3.928864 1.110088 2.160225 3.311595 5.139568 6.058928 2.726332 6.291006 3.797229 2.562718 2.453915 4.352613 4.906555 1.768408 0.000000 5.021382 3.547755 4.814174 3.948050 2.236340 3.508387 2.124308 1.100468 6.102786 5.120538 2.727935 6.354037 3.832148 5.018920 4.082105 2.673180 2.477441 4.089947 4.206434 0.000000 2.893685 3.537983 2.207568 4.138051 4.780179 5.546244 6.385813 6.070811 1.104826 2.701558 7.864541 2.887282 3.724211 3.725727 4.435101 4.882639 4.992623 5.658759 6.212450 6.987082 0.000000 3.445155 2.752160 2.191700 3.316590 4.203388 4.422150 5.338173 5.233121 1.105420 2.879621 6.726060 4.101117 2.477781 2.840134 4.025375 4.690724 4.430033 4.257145 5.187105 6.205335 1.782664 0.000000 2.665352 2.901407 2.201064 2.822006 4.337792 4.216182 5.317352 5.331012 1.102890 3.496660 6.715243 3.211439 3.238426 2.143309 3.115728 4.488156 4.909323 4.385078 4.689315 6.370178 1.787985 1.790173 0.000000 2.880100 3.537497 2.208919 4.797695 4.070311 6.072346 6.356059 5.562359 2.716332 1.105121 7.845373 2.857369 3.754837 4.932814 5.022074 4.068391 3.805130 6.309966 6.954340 6.189555 2.412807 3.163625 3.698696 0.000000 3.448810 2.760515 2.191453 4.231568 3.253754 5.172342 5.319005 4.561120 2.863055 1.105606 6.723108 4.088409 2.522614 4.489054 4.775660 3.719805 2.773787 5.211968 6.195165 5.166276 3.116537 2.769682 3.899901 1.783321 0.000000 2.679229 2.876930 2.200510 4.300653 2.721707 5.343959 5.229752 4.193980 3.498744 1.102793 6.650018 3.221072 3.254656 4.828330 4.448626 2.664027 2.262295 5.733793 6.278227 4.633138 3.698772 3.907350 4.345310 1.788600 1.790139 0.000000 6.553085 5.003374 6.470850 4.205663 4.598491 2.883959 2.178177 3.248487 7.239173 7.430471 1.108730 7.958536 5.239867 4.952203 4.285818 4.991185 5.379356 3.396733 2.586939 3.481915 8.305374 7.263428 6.999561 8.461728 7.494369 7.313423 0.000000 6.735188 4.982905 6.487419 4.730704 4.181028 3.535374 2.183421 2.663814 7.476192 7.101063 1.104181 8.158238 5.072736 5.641693 4.949660 4.704580 4.640552 3.905470 3.774787 2.398428 8.503328 7.422320 7.499585 8.191391 7.031925 6.820905 1.790933 0.000000 6.890148 4.852560 6.414445 4.338843 4.598442 2.851628 2.177023 3.268624 7.067444 7.204337 1.109041 8.348395 4.700163 4.981910 4.834327 5.333683 5.143573 2.781873 2.989750 3.529139 8.155333 6.828678 6.987907 8.271950 7.005227 7.196561 1.776193 1.790153 0.000000 2.048959 4.448827 3.408698 4.715037 4.748056 6.144648 6.539098 5.956893 3.995715 3.995722 7.927448 1.102228 5.410788 4.898825 4.070801 3.971891 5.227002 6.896016 6.520230 6.612136 3.911800 5.078693 3.967116 3.888511 5.077344 3.992289 8.062369 8.358886 8.674291 0.000000 2.144468 4.211207 2.834576 4.553953 5.020660 6.097121 6.782228 6.338073 2.745800 3.465046 8.254081 1.109353 4.926831 4.389477 4.257262 4.595613 5.419253 6.601009 6.559589 7.157338 2.344817 3.824025 2.775617 3.106446 4.407509 3.942130 8.490777 8.820043 8.811411 1.798502 0.000000 2.145223 4.207132 2.842498 5.008965 4.522318 6.451194 6.749548 5.968448 3.494167 2.743165 8.226629 1.109419 4.939158 5.200567 4.715354 3.954682 4.637345 7.018432 7.084361 6.574184 3.156957 4.446503 3.949899 2.325877 3.818394 2.784809 8.591698 8.582109 8.878047 1.798161 1.804791 0.000000 1.8912991 0.4860753 0.4635671 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6019 LenP2D= 20515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.69D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.326223905592 -505.430887320828 -0.104663415236 -505.650437689692 -0.219550368864 -505.652043171139 -0.001605481447 -505.656170173932 -0.004127002793 -505.656294565816 -0.000124391884 -505.656310236811 -0.000015670995 -505.656313995833 -0.000003759022 -505.656132273008 0.000181722824 -505.656132710197 -0.000000437189 -505.656132698339 0.000000011858 -505.656132734873 -0.000000036533 -505.656132736466 -0.000000001593 -505.656132736766 -0.000000000300 -505.656132736787 -0.000000000021 -505.656132736796 -0.000000000010 -505.656132737 16 5.037867079235e+02 -2.717683322434e+03 9.375229990172e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34415574e-01 -1.55596367e-01 3.96399594e-01 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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013624006 0.000938066 -0.026850955 -0.005485892 0.000127328 -0.013053144 0.006575994 -0.001241539 0.026819128 -0.007998427 -0.001626209 -0.003245908 -0.006427429 0.002780991 0.002128922 0.002262736 0.002462717 0.000335520 -0.006967990 -0.004839584 -0.002109011 0.005836415 0.003324524 0.001801016 0.005235010 -0.009705784 0.012682038 0.004482491 0.007560048 0.017221349 -0.000166578 0.003028010 -0.000507417 0.015543119 0.003710361 -0.032476321 0.001418203 -0.000187469 0.006095232 0.005230366 -0.004858236 0.002383374 0.003680501 0.002823753 -0.004301628 0.008630581 0.000302208 -0.005264400 0.003993632 0.006248467 0.003480950 -0.003532104 -0.005532554 0.007302238 -0.005929669 -0.005328459 -0.003367958 -0.004861945 0.007121492 -0.000727592 0.005420629 0.001909580 0.001198393 -0.004049736 -0.002481681 0.004461379 -0.003912762 -0.003024324 -0.003597726 0.005441383 -0.001919742 0.000302445 -0.003774176 0.001388503 0.005377750 -0.004134357 0.003282111 -0.002836605 -0.005014682 -0.005691610 -0.005358612 -0.001890358 0.005782325 -0.000067684 -0.005674395 -0.005617327 0.004958267 -0.001214782 0.000694533 -0.007028565 0.005273745 -0.006251114 0.006562099 0.005634482 0.004820615 0.007683424 0.032476321 0.007487293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -505.671239258111 -505.671354007163 -0.000114749052 -505.671351870079 0.000002137084 -505.671354937512 -0.000003067432 -505.671368413361 -0.000013475850 -505.671368665781 -0.000000252419 -505.671368634627 0.000000031154 -505.671368690717 -0.000000056090 -505.671368695573 -0.000000004857 -505.671368695650 -0.000000000077 -505.671368695675 -0.000000000025 -505.671368695670 0.000000000005 -505.671368696 12 5.029197773717e+02 -2.689026707951e+03 9.238010921030e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746724 -9.950798 -9.926946 -9.891000 -9.888831 -9.882881 -9.880745 -9.880715 -9.877199 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0.890746 0.906694 0.913637 0.945019 0.952448 0.966650 1.001741 1.006920 1.034514 1.046119 1.048565 1.066527 1.079497 1.086443 1.099511 1.101154 1.121816 1.135287 1.152931 1.156780 1.193165 1.227300 1.243856 1.259136 1.277497 1.298829 1.308394 1.328041 1.399467 1.461040 1.568823 1.755224 22.414963 22.510749 22.563699 22.617791 22.624789 22.647254 22.661012 22.672898 22.700734 22.716658 22.764672 41.566378 29.118118 15.961893 15.958703 15.958049 15.957130 15.957031 15.955276 15.955820 15.956292 15.956768 15.955803 15.957259 2.444852 1.386916 1.485370 1.419333 1.413423 1.353072 1.505388 1.503229 1.411065 1.419757 1.492645 1.137466 1.029105 1.228719 1.118615 1.205895 1.023383 1.034113 1.042279 1.080108 1.048445 1.272805 1.115373 1.052125 1.150895 1.135081 1.259175 1.241466 1.324459 1.208509 1.534737 1.453969 1.878617 2.038401 1.362955 1.377432 1.735090 1.301221 1.064791 1.093801 1.149935 1.357066 1.090492 1.177417 0.966726 1.101176 1.019804 1.180480 1.149590 1.081822 1.259644 1.146296 1.190937 1.182650 0.998176 1.086148 1.353745 1.257187 1.091212 1.351067 1.307810 1.078587 1.435562 1.207658 1.473712 1.408982 1.418233 1.527861 1.436186 1.310592 1.373114 1.707921 1.923668 1.951952 1.474040 1.751057 1.733710 1.743167 1.525878 1.889601 1.957664 2.225787 1.771864 1.621508 2.006254 1.996629 2.018110 1.663323 2.141921 2.116670 1.734907 2.191608 2.655883 2.006182 2.036575 2.101096 2.755079 1.781386 2.321666 2.134028 2.325349 2.248034 2.096587 3.042633 3.052963 2.939925 2.980814 3.142781 3.115565 3.041826 2.921602 2.917105 2.701561 2.699055 2.823421 2.795145 2.776673 2.749516 2.704987 2.653258 2.641326 2.651505 2.644599 2.638322 2.714286 2.756571 2.754157 2.698142 2.654852 2.783155 2.854781 2.694553 2.879659 2.898619 3.270016 5.280471 57.412065 57.402673 57.401744 57.406697 57.405209 57.399818 57.389908 57.394207 57.389791 57.384258 57.386315 105.845170 5.029197773717D+02 PT1015.500S 2017-06-14T03:49:07.000+02:00 Mulliken charges: 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273230 -0.105940 0.454557 -0.500596 -0.486691 -0.538768 0.446535 -0.442769 -0.838848 -0.830855 -0.833872 -0.571099 0.232718 0.218594 0.249390 0.256309 0.213360 0.207328 0.210407 0.213227 0.215823 0.229610 0.245443 0.214581 0.228850 0.250017 0.219338 0.227780 0.217766 0.233365 0.219314 0.218356 0.00000 -9.88288 -9.88075 -9.88072 -9.87720 -9.87707 -9.87570 -9.87432 -0.91364 -0.74886 -0.71261 -0.66590 -0.65422 -0.61793 -0.61499 -0.59541 -0.54085 -0.52689 -0.48082 -0.44681 -0.42244 -0.40943 -0.39406 -0.38799 -0.37864 -0.37259 -0.36458 -0.35382 -0.34908 -0.34545 -0.34271 -0.33266 -0.32669 -0.30952 -0.30612 -0.30229 -0.29628 -0.26975 -0.25872 -0.24962 -0.23935 -0.19457 -0.18320 0.00760 0.05987 0.08593 0.09493 0.10330 0.10641 0.11581 0.11694 0.12642 0.13539 0.14223 0.14568 0.14945 0.15326 0.16304 0.16650 0.16896 0.16944 0.17591 0.18155 0.18452 0.19153 0.20006 0.20765 0.21377 0.21540 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74672 -9.95080 -9.92695 -9.89100 -9.88883 -9.88288 -9.88075 -9.88072 -9.87720 -9.87707 -9.87570 -9.87432 -0.91364 -0.74886 -0.71261 -0.66590 -0.65422 -0.61793 -0.61499 -0.59541 -0.54085 -0.52689 -0.48082 -0.44681 -0.42244 -0.40943 -0.39406 -0.38799 -0.37864 -0.37259 -0.36458 -0.35382 -0.34908 -0.34545 -0.34271 -0.33266 -0.32669 -0.30952 -0.30612 -0.30229 -0.29628 -0.26975 -0.25872 -0.24962 -0.23935 -0.19457 -0.18320 0.00760 0.05987 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74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85938 0.94027 0.93041 1.03017 1.35418 1.02392 0.26489 0.49397 0.28479 1.17435 0.81402 0.72218 0.60376 0.84629 0.86519 0.89561 -0.00398 0.00037 0.13713 1.17457 0.81388 0.74610 0.48808 0.89170 0.88154 0.69692 0.01485 -0.03562 -0.06705 1.17427 0.81419 0.72004 0.65096 0.85873 0.89017 0.91553 0.07726 0.17683 0.20039 1.17425 0.81416 0.72180 0.66207 0.87521 0.88260 0.92089 0.07962 0.14098 0.21380 1.17427 0.81414 0.72173 0.66453 0.87436 0.88439 0.91116 0.10785 0.15802 0.21595 1.17445 0.81410 0.75386 0.36732 0.88677 0.90394 0.76292 -0.14470 -0.14984 0.19770 1.17442 0.81407 0.74382 0.55925 0.88834 0.92482 0.77726 0.12571 0.13013 0.27346 1.17423 0.81426 0.72359 0.71102 0.91219 0.88665 0.91663 0.22391 0.16578 0.24959 1.17423 0.81426 0.72343 0.71391 0.91258 0.89550 0.90771 0.21884 0.18352 0.23544 1.17422 0.81430 0.72387 0.73665 0.88045 0.92776 0.91467 0.15937 0.26409 0.23143 1.17435 0.81433 0.74566 0.67622 0.74433 0.95261 0.93696 0.07841 0.19411 0.21142 0.51561 0.28164 0.51806 0.28134 0.51112 0.24585 0.50654 0.24589 0.51531 0.27677 0.51104 0.28527 0.51201 0.28334 0.51672 0.28133 0.51211 0.28002 0.50935 0.27200 0.51020 0.25132 0.51200 0.28091 0.50937 0.27106 0.51109 0.24101 0.50834 0.27338 0.51127 0.26316 0.50835 0.27599 0.51416 0.25621 0.51446 0.27843 0.51446 0.27885 Mulliken charges: 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.314363 -0.054932 0.395034 -0.478368 -0.485377 -0.526394 0.433474 -0.411264 -0.777863 -0.779416 -0.826816 -0.528397 0.202750 0.200608 0.243027 0.247577 0.207923 0.203697 0.204653 0.201948 0.207869 0.218650 0.238475 0.207088 0.219573 0.247903 0.218277 0.225568 0.215664 0.229627 0.207112 0.206692 0.00000 5.58616153e-01 -1.32368187e-01 3.70183463e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4199 -0.3364 0.9409 1.7362 -68.5320 -74.4722 -76.2027 1.0642 -0.1864 -0.1453 4.5370 -1.4032 -3.1337 1.0642 -0.1864 -0.1453 13.0804 7.0218 -6.8883 -6.5297 0.4407 -11.5869 1.9408 -1.0522 -2.6506 -0.3383 -2603.2998 -560.0933 -380.2684 1.3286 -49.1931 -12.1990 1.2149 -34.9698 -3.0271 -539.9721 -510.6771 -164.4808 -2.6282 -7.1181 8.6251 0 -505.6713687 4.065E-9 7.802E-5 3.3731282,-1.0432708,-2.3298574,0.7912382,-0.1385653,-0.1080138 C01 [X(C11H20O1)] 0.5586162 -0.1323682 0.3701835 @ 0.000280597 -0.000012303 0.000041762 0.000143310 0.000047440 0.000035763 -0.000280581 0.000024081 -0.000159946 0.000089648 0.000041651 -0.000022453 0.000179180 -0.000071038 -0.000012915 -0.000118333 -0.000104601 0.000031003 -0.000060777 0.000051601 0.000009572 -0.000063275 0.000015839 -0.000048717 -0.000189858 0.000128230 -0.000079729 -0.000091832 -0.000125960 -0.000112555 -0.000026556 -0.000055914 0.000002490 -0.000141375 -0.000035259 0.000167244 -0.000050150 -0.000015137 -0.000029606 0.000051881 -0.000087392 0.000023242 0.000004849 -0.000025285 0.000013747 -0.000051046 0.000030472 -0.000026715 0.000014677 0.000040486 0.000079263 0.000020654 0.000013559 0.000074942 0.000016940 0.000024941 0.000004968 0.000026419 0.000065146 -0.000039707 0.000119578 -0.000016109 -0.000001521 0.000010406 -0.000013397 0.000109127 0.000011066 -0.000062478 0.000007526 0.000099473 -0.000019346 0.000039807 0.000010692 0.000063919 0.000104540 0.000037924 0.000035363 -0.000013726 0.000003590 0.000030098 -0.000049459 -0.000020801 0.000067290 0.000000309 -0.000008216 0.000019859 0.000019272 0.000027771 -0.000018698 -0.000138328 -0.000022131 -0.000071322 -0.000020995 -0.000023724 0.000034264 -0.000008207 148.1171 AuxInfo=1/0/N:11,9,10,12,8,6,5,4,7,2,3,1/E:(2,3)/CRV:5.3,9.3/rA:32OCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s1;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000085755 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:11,9,10,12,8,6,5,4,7,2,3,1/E:(2,3)/CRV:5.3,9.3/rA:32OCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s1;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11597.inp" -scrdir="/scratch/" chk=000085755-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 000085755 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000079 0.022007 0.007397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.364591e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.6344710708 160 368 160 47 47 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:11,9,10,12,8,6,5,4,7,2,3,1/E:(2,3)/CRV:5.3,9.3/rA:32OCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s1;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408305 0.000000 1.494567 1.566631 0.000000 2.910731 1.550214 2.602239 0.000000 2.938991 1.552723 2.588918 2.526333 0.000000 4.358677 2.556522 3.964247 1.545442 3.007342 0.000000 4.778084 2.931327 4.456905 2.558144 2.551019 1.522689 0.000000 4.225114 2.561189 3.942359 2.857074 1.517965 2.510002 1.361182 0.000000 2.499206 2.573165 1.549240 3.082410 3.959180 4.452797 5.338666 5.130952 0.000000 2.500336 2.568409 1.549592 3.964014 3.014028 5.122793 5.301371 4.485771 2.535610 0.000000 6.252212 4.436558 5.971659 3.930818 3.953316 2.584893 1.516468 2.524772 6.799080 6.775726 0.000000 1.460337 3.788006 2.514539 4.282066 4.289720 5.774511 6.233320 5.632578 3.037281 3.027694 7.697779 0.000000 3.365499 1.112164 2.158994 2.168656 2.172438 2.742217 3.136796 2.905456 2.758237 2.785443 4.521235 4.631858 0.000000 3.223106 2.202405 2.803836 1.105469 3.501041 2.173482 3.491393 3.920219 2.680330 4.262161 4.745741 4.393782 2.553160 0.000000 2.577732 2.167256 2.871248 1.105559 2.735655 2.187385 2.924085 3.090351 3.508833 4.269913 4.219272 3.880857 3.074619 1.778753 0.000000 2.480676 2.175714 2.714356 2.910331 1.109622 3.619122 3.196671 2.167622 4.191320 3.159715 4.532166 3.712459 3.069764 3.873369 2.687423 0.000000 3.487727 2.197672 2.911741 3.483383 1.108184 3.909343 3.322476 2.144224 4.303477 2.741167 4.591672 4.662610 2.435657 4.354040 3.798321 1.773744 0.000000 5.008881 2.938587 4.317030 2.193174 3.605220 1.112341 2.160233 3.146540 4.557399 5.374629 2.941805 6.392483 2.690601 2.437092 3.096220 4.407326 4.311372 0.000000 4.942778 3.507401 4.776967 2.184173 3.928864 1.110088 2.160225 3.311595 5.139568 6.058928 2.726332 6.291006 3.797228 2.562718 2.453915 4.352613 4.906555 1.768408 0.000000 5.021381 3.547754 4.814174 3.948050 2.236339 3.508386 2.124308 1.100468 6.102786 5.120537 2.727935 6.354036 3.832148 5.018919 4.082104 2.673180 2.477441 4.089947 4.206433 0.000000 2.893686 3.537984 2.207568 4.138051 4.780179 5.546245 6.385813 6.070811 1.104827 2.701558 7.864541 2.887282 3.724211 3.725727 4.435101 4.882639 4.992623 5.658759 6.212450 6.987082 0.000000 3.445155 2.752161 2.191700 3.316590 4.203389 4.422150 5.338174 5.233121 1.105419 2.879621 6.726061 4.101117 2.477782 2.840134 4.025375 4.690724 4.430033 4.257144 5.187104 6.205334 1.782664 0.000000 2.665353 2.901407 2.201065 2.822006 4.337792 4.216182 5.317352 5.331012 1.102891 3.496661 6.715243 3.211439 3.238427 2.143309 3.115728 4.488157 4.909324 4.385078 4.689315 6.370178 1.787986 1.790173 0.000000 2.880100 3.537497 2.208919 4.797694 4.070311 6.072346 6.356059 5.562359 2.716332 1.105121 7.845373 2.857370 3.754837 4.932814 5.022074 4.068391 3.805130 6.309965 6.954340 6.189555 2.412806 3.163625 3.698696 0.000000 3.448810 2.760516 2.191453 4.231568 3.253754 5.172342 5.319005 4.561119 2.863055 1.105606 6.723109 4.088409 2.522615 4.489054 4.775661 3.719805 2.773787 5.211968 6.195166 5.166275 3.116537 2.769683 3.899902 1.783321 0.000000 2.679228 2.876930 2.200509 4.300653 2.721707 5.343959 5.229751 4.193980 3.498744 1.102792 6.650018 3.221072 3.254656 4.828330 4.448625 2.664027 2.262295 5.733792 6.278226 4.633137 3.698771 3.907350 4.345310 1.788600 1.790139 0.000000 6.553084 5.003373 6.470850 4.205662 4.598490 2.883958 2.178176 3.248487 7.239173 7.430470 1.108730 7.958535 5.239866 4.952202 4.285818 4.991186 5.379355 3.396733 2.586939 3.481915 8.305374 7.263428 6.999561 8.461727 7.494369 7.313422 0.000000 6.735188 4.982905 6.487420 4.730704 4.181028 3.535374 2.183421 2.663814 7.476191 7.101063 1.104180 8.158239 5.072736 5.641693 4.949660 4.704581 4.640552 3.905470 3.774787 2.398428 8.503328 7.422320 7.499585 8.191391 7.031926 6.820905 1.790933 0.000000 6.890148 4.852560 6.414446 4.338844 4.598442 2.851628 2.177023 3.268625 7.067444 7.204337 1.109041 8.348395 4.700162 4.981910 4.834327 5.333684 5.143573 2.781873 2.989750 3.529140 8.155334 6.828678 6.987908 8.271950 7.005227 7.196561 1.776193 1.790152 0.000000 2.048960 4.448827 3.408698 4.715037 4.748056 6.144648 6.539098 5.956894 3.995716 3.995722 7.927449 1.102228 5.410789 4.898826 4.070801 3.971891 5.227002 6.896016 6.520231 6.612136 3.911800 5.078693 3.967117 3.888511 5.077344 3.992288 8.062369 8.358886 8.674292 0.000000 2.144469 4.211208 2.834576 4.553954 5.020660 6.097121 6.782229 6.338074 2.745801 3.465047 8.254082 1.109353 4.926832 4.389478 4.257262 4.595613 5.419253 6.601010 6.559589 7.157338 2.344818 3.824025 2.775618 3.106446 4.407510 3.942130 8.490777 8.820043 8.811412 1.798502 0.000000 2.145223 4.207132 2.842497 5.008965 4.522318 6.451193 6.749548 5.968447 3.494168 2.743165 8.226629 1.109420 4.939158 5.200567 4.715353 3.954681 4.637345 7.018431 7.084361 6.574183 3.156957 4.446503 3.949899 2.325877 3.818394 2.784809 8.591697 8.582109 8.878047 1.798161 1.804791 0.000000 C11H20O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:11,9,10,12,8,6,5,4,7,2,3,1/E:(2,3)/CRV:5.3,9.3/rA:32OCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s1;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8912991 0.4860753 0.4635671 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= 6328 NPrTT= 31188 LenC2= 6019 LenP2D= 20515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.69D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.361517863362 -505.457139241958 -0.095621378597 -505.662958646769 -0.205819404811 -505.665131078831 -0.002172432062 -505.671156536904 -0.006025458073 -505.671319962297 -0.000163425392 -505.671337900210 -0.000017937914 -505.671342784820 -0.000004884609 -505.671378753849 -0.000035969029 -505.671379030732 -0.000000276883 -505.671379019718 0.000000011014 -505.671379048270 -0.000000028552 -505.671379050438 -0.000000002169 -505.671379050628 -0.000000000189 -505.671379050641 -0.000000000013 -505.671379050643 -0.000000000002 -505.671379051 16 5.029197355029e+02 -2.689026640261e+03 9.238010546366e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049470. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.28D+02 5.15D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 1.83D+01 1.56D+00. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 4.03D-02 2.38D-02. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 5.74D-06 1.93D-04. 37 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 3.21D-10 1.48D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 9.60D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 424 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.219 -6.818 116.029 -0.339 -0.250 99.029 201.469 -23.365 203.876 1.009 -2.002 168.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1405.800S 2017-06-14T03:55:10.000+02:00 -18.74672 -9.95080 -9.92694 -9.89100 -9.88883 -9.88288 -9.88075 -9.88072 -9.87720 -9.87708 -9.87570 -9.87432 -0.91364 -0.74886 -0.71261 -0.66591 -0.65422 -0.61793 -0.61499 -0.59541 -0.54085 -0.52689 -0.48082 -0.44682 -0.42245 -0.40943 -0.39406 -0.38799 -0.37864 -0.37260 -0.36458 -0.35382 -0.34908 -0.34545 -0.34271 -0.33266 -0.32669 -0.30952 -0.30612 -0.30229 -0.29628 -0.26975 -0.25872 -0.24962 -0.23935 -0.19457 -0.18320 0.00760 0.05987 0.08593 0.09493 0.10330 0.10641 0.11581 0.11694 0.12642 0.13539 0.14223 0.14568 0.14945 0.15326 0.16304 0.16650 0.16896 0.16944 0.17591 0.18155 0.18452 0.19153 0.20006 0.20765 0.21376 0.21540 0.23159 0.23913 0.24330 0.25206 0.25709 0.26802 0.26999 0.27849 0.28755 0.30479 0.30990 0.32335 0.33543 0.34086 0.35843 0.36249 0.36582 0.37397 0.37998 0.39097 0.39483 0.40679 0.41457 0.41895 0.44070 0.45457 0.46747 0.48815 0.49409 0.50447 0.53221 0.54382 0.54772 0.57135 0.59264 0.62551 0.66434 0.70418 0.72786 0.74732 0.79311 0.84428 0.87990 0.89075 0.90669 0.91364 0.94502 0.95245 0.96665 1.00174 1.00692 1.03451 1.04612 1.04857 1.06653 1.07950 1.08644 1.09951 1.10115 1.12182 1.13529 1.15293 1.15678 1.19317 1.22730 1.24386 1.25913 1.27750 1.29883 1.30839 1.32804 1.39947 1.46104 1.56882 1.75522 22.41496 22.51075 22.56370 22.61779 22.62479 22.64725 22.66101 22.67290 22.70073 22.71666 22.76467 41.56638 1-A. Mulliken charges: 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.314361 -0.054976 0.395054 -0.478375 -0.485377 -0.526386 0.433466 -0.411273 -0.777854 -0.779437 -0.826809 -0.528399 0.202762 0.200612 0.243033 0.247585 0.207929 0.203700 0.204657 0.201950 0.207866 0.218646 0.238471 0.207093 0.219577 0.247910 0.218276 0.225566 0.215664 0.229627 0.207112 0.206692 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.314361 0.147787 0.395054 -0.034731 -0.029863 -0.118029 0.433466 -0.209323 -0.112871 -0.104857 -0.167304 0.115032 0.00000 5.60609732e-01 1.35537492e-01 -3.66041789e-01 1.45219013e+02 -6.81824968e+00 1.16028976e+02 -3.38608459e-01 -2.50359421e-01 9.90287490e+01 -23.0302 -17.5986 -0.0007 -0.0007 -0.0002 7.3128 49.9644 64.5949 80.9448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.8038 64.5353 80.8549 141.3899 156.0341 172.7148 195.2502 214.2004 228.3183 245.7349 267.2904 302.1669 306.6632 326.1099 353.6613 383.6818 421.1301 462.2507 471.2690 501.8860 559.5816 633.7435 703.3950 758.9649 799.5610 803.3203 872.8076 907.1676 914.2371 922.3808 936.0066 960.5906 981.4831 1016.5048 1026.1651 1028.4525 1054.2684 1089.8444 1111.6178 1133.1425 1134.9633 1142.8388 1149.7337 1170.7170 1188.8935 1219.7725 1233.2171 1253.1011 1290.1782 1295.5595 1310.8155 1329.6848 1350.4386 1366.5656 1373.2933 1383.4426 1391.7702 1432.2303 1452.5980 1455.8913 1460.1949 1461.7226 1463.6232 1469.7278 1472.4308 1475.4115 1479.3731 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