Gaussian 09 GINC-KIMIK2030 CBGUSER 000138462 EM64L-G09RevD.01 12-Jul-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 136.1064 0 1 AuxInfo=1/0/N:11,7,8,9,10,6,5,3,4,2,1/E:(2,3,4)/CRV:9.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s2;s2;s2;s6;s10;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12777.inp" -scrdir="/scratch/" chk=000138462.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138462 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 16 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 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 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 (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 1 2 2 2 2 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 4 7 8 9 4 5 12 13 6 14 15 10 16 17 18 19 20 21 22 23 24 25 26 11 27 28 29 30 31 1.2332 1.5451 1.5395 1.534 1.5337 1.5278 1.5302 1.0941 1.0939 1.5321 1.0972 1.0974 1.529 1.0967 1.0968 1.0961 1.0961 1.095 1.096 1.096 1.0957 1.0951 1.096 1.096 1.5203 1.0962 1.0963 1.0944 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 8 4 4 4 5 5 12 1 1 2 3 3 3 6 6 14 5 5 5 10 10 16 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 6 6 6 11 11 27 10 10 10 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 8 9 8 9 9 5 12 13 12 13 13 2 3 3 6 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 109.3202 111.2697 108.8056 108.3292 108.9689 110.113 113.8732 108.3137 108.7303 108.5955 108.4934 108.7309 120.9543 121.0536 117.9382 112.5159 109.3851 109.2726 109.6889 109.2726 106.5255 111.225 109.5994 109.4186 109.7546 109.5711 107.183 111.1245 110.9682 112.1018 107.9402 107.0585 107.4364 111.0097 111.253 111.4905 107.3523 107.7196 107.8283 112.2936 111.022 111.0021 106.9858 107.5436 107.772 111.4994 109.8348 109.8931 109.2659 109.0212 107.224 110.2662 111.0107 110.9841 108.0731 108.0879 108.3128 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 7 7 8 8 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 27 27 27 28 28 28 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 1 3 1 3 1 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 6 14 15 6 14 15 6 14 15 10 16 17 10 16 17 10 16 17 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 -117.3575 60.0002 2.2514 179.6091 123.7435 -58.8988 174.0394 53.927 -66.2037 52.6335 -67.4788 172.3904 -67.1631 172.7246 52.5938 59.699 -59.7847 179.8052 179.8955 60.4117 -59.9983 -61.0276 179.4887 59.0787 66.8359 -173.4407 -53.5862 -52.283 67.4404 -172.7051 -170.9686 -51.2452 68.6093 -2.4038 -179.7588 118.5142 -58.8408 -123.4906 59.1544 176.6893 -61.1367 55.1249 55.9288 178.1028 -65.6356 -62.092 60.082 176.3436 -178.5277 59.9266 -57.3336 59.4702 -62.0755 -179.3357 -56.9632 -178.509 64.2309 177.9961 -60.7336 56.995 -60.5487 60.7215 178.4501 56.8914 178.1616 -64.1098 179.8902 -60.3693 60.1482 58.2895 178.03 -61.4525 -58.6011 61.1394 -178.343 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-06 172 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5245 LenP2D= 17614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.39D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00210 0.00272 0.00304 0.00346 0.00350 0.00379 0.00470 0.00501 0.03175 0.03483 0.03500 0.03548 0.03810 0.04381 0.04530 0.04798 0.04850 0.04974 0.05076 0.05315 0.05377 0.05522 0.05545 0.05574 0.05591 0.05618 0.05638 0.06625 0.08325 0.08408 0.08519 0.09454 0.12060 0.12227 0.12276 0.12955 0.14110 0.15025 0.15340 0.15808 0.15867 0.15995 0.16002 0.16006 0.16020 0.16030 0.16053 0.16172 0.16201 0.16461 0.21477 0.21865 0.21990 0.23048 0.24002 0.25571 0.28475 0.28913 0.29169 0.29313 0.29487 0.29570 0.30459 0.32380 0.33580 0.33792 0.33896 0.34007 0.34050 0.34069 0.34090 0.34105 0.34114 0.34127 0.34133 0.34145 0.34173 0.34222 0.34255 0.34270 0.34322 0.34395 0.34487 0.35580 0.39525 0.82550 RFO step: Lambda=-1.84225272D-08. 1 2 0.00052039 0.00000029 0.00000027 0.00000008 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 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 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 2.38340 2.93857 2.95230 2.92536 2.93430 2.89863 2.91166 2.09578 2.10067 2.91858 2.09038 2.09368 2.92160 2.09918 2.09901 2.08974 2.08784 2.08928 2.08817 2.08345 2.08945 2.08749 2.08981 2.08986 2.91741 2.09554 2.09590 2.08915 2.09121 2.09112 1.86223 1.91565 1.94742 1.90713 1.91200 1.91834 1.98889 1.91032 1.87386 1.93417 1.91571 1.83350 2.10981 2.10595 2.06720 1.96515 1.90270 1.90747 1.92206 1.91739 1.84512 1.97108 1.91146 1.91623 1.90367 1.90379 1.85388 1.90919 1.93497 1.95537 1.88778 1.88212 1.89247 1.93815 1.93534 1.92008 1.87430 1.89193 1.90276 1.96172 1.91018 1.94293 1.87679 1.88990 1.87936 1.97232 1.90353 1.90450 1.91314 1.91276 1.85381 1.94618 1.93763 1.93752 1.88084 1.88098 1.87787 -1.72157 1.39699 0.34290 -2.82172 2.47377 -0.69086 3.12608 1.04574 -1.07105 1.05604 -1.02430 -3.14109 -1.04649 -3.12683 1.03957 1.12875 -0.95368 -3.05993 -3.11799 1.08277 -1.02348 -1.01935 -3.10178 1.07516 1.06831 -3.13080 -1.05533 -0.98988 1.09420 -3.11352 -3.08557 -1.00149 1.07398 0.21409 -2.90452 2.39067 -0.72795 -1.91128 1.25329 -3.08072 -0.94229 1.06660 1.03869 -3.10606 -1.09718 -0.97863 1.15980 -3.11451 -3.13922 1.01877 -1.01043 1.01647 -1.10873 -3.13793 -1.00895 -3.13414 1.11984 -3.13764 -1.00519 1.01287 -1.00807 1.12439 -3.14074 1.00978 -3.14095 -1.12289 -3.13978 -1.04225 1.04576 1.01634 3.11388 -1.08130 -1.01175 1.08579 -3.10939 0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00013 0.00006 -0.00003 0.00015 -0.00015 -0.00005 0.00007 -0.00001 -0.00005 0.00006 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00003 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00005 0.00012 0.00004 -0.00011 -0.00008 0.00014 0.00001 -0.00003 -0.00004 -0.00003 -0.00005 -0.00010 -0.00002 0.00012 -0.00003 0.00000 0.00003 -0.00007 0.00011 -0.00004 0.00003 -0.00004 0.00003 -0.00002 0.00001 -0.00002 0.00004 0.00000 -0.00006 -0.00003 0.00008 -0.00003 -0.00002 0.00002 -0.00001 -0.00005 0.00006 0.00000 -0.00001 -0.00010 0.00003 0.00005 0.00005 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-0.00020 -0.00014 -0.00131 -0.00125 -0.00125 -0.00137 -0.00132 -0.00131 -0.00160 -0.00155 -0.00154 -0.00058 -0.00056 -0.00063 -0.00046 -0.00044 -0.00050 -0.00035 -0.00033 -0.00039 -0.00054 -0.00033 -0.00061 -0.00040 -0.00066 -0.00044 -0.00054 -0.00064 -0.00064 -0.00048 -0.00058 -0.00058 -0.00044 -0.00054 -0.00053 0.00020 0.00021 0.00024 0.00023 0.00024 0.00027 0.00025 0.00025 0.00029 0.00015 0.00009 0.00014 0.00011 0.00005 0.00010 0.00011 0.00005 0.00010 -0.00015 -0.00016 -0.00011 -0.00015 -0.00016 -0.00011 -0.00010 -0.00012 -0.00006 2.38351 2.93846 2.95238 2.92533 2.93436 2.89845 2.91165 2.09583 2.10066 2.91857 2.09045 2.09367 2.92158 2.09920 2.09904 2.08975 2.08786 2.08929 2.08816 2.08346 2.08947 2.08750 2.08981 2.08987 2.91737 2.09557 2.09590 2.08918 2.09123 2.09114 1.86210 1.91578 1.94765 1.90717 1.91184 1.91823 1.98898 1.91027 1.87387 1.93410 1.91576 1.83347 2.10977 2.10590 2.06727 1.96510 1.90275 1.90749 1.92198 1.91749 1.84510 1.97109 1.91141 1.91625 1.90368 1.90381 1.85387 1.90921 1.93495 1.95527 1.88777 1.88222 1.89248 1.93813 1.93543 1.92008 1.87422 1.89198 1.90271 1.96172 1.91009 1.94293 1.87686 1.88993 1.87936 1.97233 1.90356 1.90454 1.91307 1.91274 1.85381 1.94614 1.93771 1.93753 1.88081 1.88097 1.87787 -1.72123 1.39712 0.34329 -2.82155 2.47425 -0.69059 3.12577 1.04544 -1.07129 1.05562 -1.02471 -3.14143 -1.04670 -3.12703 1.03943 1.12744 -0.95494 -3.06118 -3.11935 1.08145 -1.02479 -1.02095 -3.10333 1.07362 1.06772 -3.13137 -1.05596 -0.99034 1.09376 -3.11402 -3.08592 -1.00182 1.07359 0.21355 -2.90485 2.39005 -0.72834 -1.91194 1.25284 -3.08126 -0.94293 1.06596 1.03821 -3.10665 -1.09776 -0.97907 1.15926 -3.11504 -3.13902 1.01898 -1.01020 1.01669 -1.10849 -3.13766 -1.00870 -3.13389 1.12013 -3.13749 -1.00509 1.01302 -1.00796 1.12444 -3.14064 1.00989 -3.14090 -1.12279 -3.13994 -1.04241 1.04565 1.01619 3.11371 -1.08141 -1.01185 1.08567 -3.10945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.002518 0.000520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.009342e-08 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 1 2 2 2 2 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 4 7 8 9 4 5 12 13 6 14 15 10 16 17 18 19 20 21 22 23 24 25 26 11 27 28 29 30 31 1.2612 1.555 1.5623 1.548 1.5528 1.5339 1.5408 1.109 1.1116 1.5444 1.1062 1.1079 1.546 1.1108 1.1107 1.1058 1.1048 1.1056 1.105 1.1025 1.1057 1.1047 1.1059 1.1059 1.5438 1.1089 1.1091 1.1055 1.1066 1.1066 -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 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 4 4 4 7 7 8 4 4 4 5 5 12 1 1 2 3 3 3 6 6 14 5 5 5 10 10 16 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 6 6 6 11 11 27 10 10 10 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 8 9 8 9 9 5 12 13 12 13 13 2 3 3 6 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 106.6979 109.7585 111.579 109.2706 109.5494 109.913 113.9553 109.4535 107.3645 110.8196 109.7622 105.0517 120.8831 120.6618 118.4417 112.595 109.0165 109.29 110.1262 109.8585 105.7178 112.9344 109.5184 109.7921 109.0724 109.0792 106.2197 109.3883 110.8654 112.0343 108.1621 107.8377 108.4303 111.0478 110.887 110.0127 107.3895 108.3993 109.02 112.3983 109.4454 111.3217 107.5323 108.2832 107.6792 113.0056 109.064 109.1196 109.6147 109.5931 106.2153 111.5077 111.0182 111.0116 107.7641 107.7724 107.594 -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|-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 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 7 7 8 8 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 27 27 27 28 28 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 1 3 1 3 1 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 6 14 15 6 14 15 6 14 15 10 16 17 10 16 17 10 16 17 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 -98.6386 80.0417 19.6468 -161.6729 141.7363 -39.5834 179.1114 59.9166 -61.3666 60.5067 -58.6881 -179.9713 -59.9593 -179.1541 59.5628 64.6726 -54.642 -175.3209 -178.6475 62.0379 -58.6411 -58.4043 -177.7189 61.6022 61.2095 -179.3818 -60.4661 -56.7159 62.6928 -178.3915 -176.7901 -57.3814 61.5343 12.2666 -166.4167 136.9751 -41.7082 -109.5085 71.8082 -176.512 -53.989 61.1115 59.5127 -177.9644 -62.8639 -56.0715 66.4515 -178.448 -179.8641 58.3712 -57.8936 58.2392 -63.5254 -179.7903 -57.8084 -179.573 64.1621 -179.7736 -57.5929 58.0334 -57.758 64.4226 -179.951 57.856 -179.9634 -64.337 -179.8964 -59.7165 59.9177 58.232 178.4119 -61.954 -57.9689 62.211 -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|-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|-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 0 136.1064 AuxInfo=1/0/N:11,7,8,9,10,6,5,3,4,2,1/E:(2,3,4)/CRV:9.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s2;s2;s2;s6;s10;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422416 0.000000 2.408026 2.633087 0.000000 1.233207 1.545062 1.527763 0.000000 2.804709 3.985447 1.530239 2.562811 0.000000 4.323857 5.178496 2.546445 3.922256 1.532061 0.000000 3.445308 1.539464 3.105691 2.516157 4.504838 5.452694 0.000000 2.761445 1.534033 3.957460 2.541669 5.099089 6.450235 2.491693 0.000000 3.475786 1.533705 3.081642 2.503444 4.487069 5.467660 2.501431 2.514678 0.000000 5.191844 6.482115 3.898101 5.087549 2.526087 1.528984 6.825745 7.621427 6.849698 0.000000 6.635223 7.696179 5.066079 6.401612 3.879739 2.520532 7.887378 8.939909 7.943949 1.520336 0.000000 3.087273 2.865525 1.094118 2.140472 2.146280 2.741213 2.749578 4.261611 3.441088 4.155515 5.141494 0.000000 3.118194 2.874278 1.093870 2.145667 2.144780 2.788473 3.476914 4.273962 2.733782 4.200865 5.220663 1.778286 0.000000 2.792098 4.275500 2.158679 2.817920 1.097155 2.164162 5.105502 5.222969 4.625834 2.762408 4.183965 3.053558 2.469832 0.000000 2.681216 4.238695 2.157438 2.770162 1.097426 2.159036 4.631095 5.163416 5.056711 2.736142 4.142950 2.507159 3.051110 1.758708 0.000000 4.791983 5.333024 2.789573 4.231953 2.162654 1.096664 5.687457 6.683180 5.307493 2.161931 2.768860 3.080086 2.584001 2.507157 3.065542 0.000000 4.717578 5.277885 2.766498 4.181339 2.160420 1.096769 5.234017 6.614454 5.660400 2.159668 2.737136 2.507026 3.121780 3.067618 2.512788 1.765287 0.000000 4.344642 2.188039 4.146329 3.481060 5.581372 6.501686 1.096059 2.683291 2.813809 7.900676 8.928104 3.788725 4.382259 6.141807 5.723612 6.669889 6.254000 0.000000 3.371274 2.186107 3.351849 2.717306 4.520929 5.505336 1.096101 2.802559 3.464464 6.755263 7.847448 2.879696 4.005235 5.206382 4.386127 5.939099 5.205520 1.772822 0.000000 3.937208 2.199455 2.846892 2.833051 4.268637 4.939846 1.095035 3.464466 2.710683 6.388200 7.294416 2.238326 3.080660 4.993123 4.532645 5.083896 4.596968 1.761991 1.766310 0.000000 2.731403 2.181721 4.248259 2.796559 5.219442 6.637595 3.462059 1.095955 2.778000 7.708294 9.084664 4.790098 4.463221 5.110595 5.338537 6.817402 6.971777 3.712369 3.800888 4.334228 0.000000 2.708502 2.184837 4.248980 2.800958 5.219260 6.614270 2.745781 1.096042 3.479236 7.679775 9.033995 4.449690 4.801662 5.414912 5.049835 7.014702 6.716419 3.004996 2.609172 3.789191 1.766052 0.000000 3.850328 2.187564 4.802041 3.504018 6.061590 7.339016 2.745793 1.095724 2.769506 8.583431 9.850076 4.988261 4.999582 6.223880 6.172236 7.502052 7.434069 2.478215 3.185856 3.726957 1.769947 1.771243 0.000000 3.968016 2.196756 2.826459 2.826420 4.256086 4.961568 2.709532 3.481130 1.095085 6.419123 7.359831 3.039613 2.232055 4.516903 4.964920 4.668173 5.073765 3.111956 3.705681 2.456813 3.821227 4.341767 3.742656 0.000000 4.368205 2.181634 4.127385 3.469759 5.566062 6.516237 2.813377 2.701967 1.096020 7.923619 8.983137 4.354009 3.776213 5.719062 6.097478 6.326477 6.642079 2.684469 3.837773 3.116481 3.028523 3.728441 2.501940 1.761173 0.000000 3.428082 2.181369 3.314688 2.699622 4.491901 5.531715 3.465768 2.840602 1.096001 6.798045 7.945940 3.961158 2.841972 4.366182 5.135881 5.297463 5.926585 3.839648 4.319809 3.706432 2.663686 3.835681 3.223088 1.767482 1.770815 0.000000 5.214451 6.689030 4.204170 5.246356 2.773599 2.162580 7.258785 7.733008 6.961919 1.096166 2.147733 4.705472 4.390249 2.557068 3.085440 2.499535 3.067000 8.328616 7.256025 6.911841 7.663777 7.843910 8.726221 6.611161 8.052424 6.736267 0.000000 5.106013 6.620099 4.169792 5.175694 2.744761 2.163449 6.890823 7.641743 7.215861 1.096336 2.144727 4.340535 4.714922 3.075154 2.496730 3.069283 2.520045 7.982120 6.647408 6.551341 7.766126 7.542927 8.638655 6.892274 8.284928 7.219750 1.765004 0.000000 7.333488 8.601861 5.987795 7.237623 4.679259 3.471231 8.843040 9.773938 8.899109 2.159133 1.094420 6.115671 6.188083 4.851907 4.808475 3.767552 3.744628 9.901847 8.744263 8.302061 9.864370 9.813715 10.724392 8.366267 9.956742 8.842668 2.473982 2.472328 0.000000 6.914715 7.791715 5.210761 6.587902 4.191322 2.783421 7.766950 9.082645 8.112680 2.168751 1.094774 5.052695 5.443237 4.735110 4.350181 3.139622 2.547005 8.779599 7.663605 7.100225 9.354013 9.127655 9.946877 7.475224 9.110604 8.259362 3.066361 2.499971 1.771916 0.000000 6.997188 7.850875 5.238172 6.644513 4.210803 2.781245 8.096512 9.160861 7.886014 2.168374 1.094716 5.370161 5.162042 4.415664 4.715864 2.579049 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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 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 H 1S|2S|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 1.13249 0.85919 0.97593 0.85232 1.35816 1.08655 0.94334 0.42722 0.19652 0.34343 1.17433 0.81393 0.72783 0.48885 0.86199 0.87417 0.85655 0.02298 -0.02347 -0.03333 1.17420 0.81409 0.72488 0.63677 0.87365 0.90653 0.92558 0.07479 0.17890 0.20493 1.17468 0.81372 0.79091 0.39559 0.93976 0.86784 0.63595 0.04090 0.01868 0.18835 1.17425 0.81421 0.72365 0.61003 0.85213 0.89106 0.93428 0.03485 0.11082 0.23868 1.17427 0.81421 0.72565 0.59876 0.86918 0.88398 0.91927 0.04182 0.13760 0.18473 1.17424 0.81424 0.72590 0.70248 0.92924 0.90327 0.88563 0.23862 0.20481 0.16324 1.17422 0.81426 0.72562 0.69548 0.87944 0.90697 0.93441 0.17437 0.16353 0.25440 1.17423 0.81425 0.72568 0.70251 0.92953 0.90359 0.88839 0.23948 0.20406 0.16406 1.17426 0.81426 0.72621 0.58909 0.86256 0.88767 0.92544 0.04596 0.13492 0.20703 1.17422 0.81433 0.72658 0.66931 0.89488 0.90594 0.92207 0.16996 0.19528 0.23051 0.51485 0.24636 0.51540 0.24551 0.51681 0.26971 0.51596 0.26868 0.51924 0.29149 0.51905 0.29564 0.51333 0.26208 0.51450 0.25655 0.51699 0.26628 0.51309 0.25833 0.51266 0.25732 0.51472 0.28030 0.51671 0.26502 0.51345 0.26214 0.51465 0.25736 0.51918 0.27725 0.51909 0.27764 0.51622 0.26463 0.51571 0.27336 0.51576 0.27326 -0.1126 2.8107 0.0624 2.8136 -68.4548 -76.5905 -68.7013 -4.0540 0.0891 -0.0821 2.7941 -5.3417 2.5476 -4.0540 0.0891 -0.0821 -30.4513 -2.3691 0.5250 1.2736 -3.7418 0.3122 -2.9045 -6.4429 0.3402 0.3925 -3792.4164 -457.2781 -276.6424 -50.4335 5.5770 -5.1073 0.4407 1.0904 -0.0007 -708.6355 -670.8273 -114.6443 0.5518 0.4675 10.1406 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 0 136.1064 AuxInfo=1/0/N:11,7,8,9,10,6,5,3,4,2,1/E:(2,3,4)/CRV:9.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s2;s2;s2;s6;s10;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.454021 0.000000 2.432430 2.653851 0.000000 1.261241 1.555026 1.533888 0.000000 2.833579 4.000706 1.540783 2.577985 0.000000 4.357860 5.214728 2.566697 3.948317 1.544449 0.000000 3.305571 1.562289 3.292040 2.500981 4.497339 5.624043 0.000000 2.784502 1.548036 3.944889 2.538126 5.110562 6.460972 2.536434 0.000000 3.661031 1.552764 3.010417 2.570073 4.535994 5.420765 2.544662 2.538677 0.000000 5.271657 6.545745 3.950098 5.153295 2.576142 1.546046 6.906542 7.682732 6.897752 0.000000 6.736353 7.789526 5.143382 6.491077 3.956545 2.576686 8.109512 9.015791 7.939132 1.543828 0.000000 3.227030 2.796102 1.109040 2.171609 2.195149 2.828528 2.956856 4.285706 2.997446 4.268379 5.296298 0.000000 3.060353 2.980272 1.111625 2.146230 2.183566 2.786167 3.910945 4.193036 2.809695 4.235020 5.249792 1.762383 0.000000 2.633697 4.304898 2.169878 2.775879 1.106184 2.187391 5.057263 5.147360 4.898785 2.817380 4.256593 3.099042 2.549322 0.000000 2.880860 4.217007 2.174716 2.835654 1.107929 2.185263 4.397242 5.271290 5.030398 2.810544 4.252850 2.544354 3.096071 1.764983 0.000000 4.721944 5.387037 2.801007 4.217850 2.183050 1.110841 6.012536 6.607187 5.316710 2.178669 2.800325 3.159347 2.559757 2.545195 3.101149 0.000000 4.865681 5.312378 2.801500 4.255679 2.186515 1.110749 5.460895 6.701694 5.432410 2.178690 2.801168 2.607536 3.102977 3.104438 2.550433 1.776800 0.000000 4.259595 2.193328 4.274934 3.472740 5.562658 6.631001 1.105845 2.770853 2.774615 7.958129 9.111799 3.871348 4.749074 6.115468 5.496270 6.952789 6.405985 0.000000 3.154472 2.211554 3.696897 2.741389 4.615356 5.867476 1.104836 2.778087 3.515024 6.982133 8.278701 3.482384 4.504577 5.105309 4.275896 6.408632 5.762746 1.790315 0.000000 3.741436 2.226905 3.018172 2.771450 4.170689 5.068864 1.105599 3.517227 2.811637 6.374680 7.456666 2.342650 3.679157 4.934899 4.059998 5.500294 4.720343 1.787254 1.793146 0.000000 2.928860 2.201404 4.156308 2.831572 5.257308 6.574087 3.511902 1.105012 2.781506 7.766241 9.083778 4.702110 4.175717 5.100571 5.585759 6.574035 6.956776 3.782698 3.806944 4.388315 0.000000 2.554161 2.197487 4.267739 2.746486 5.187579 6.650683 2.801215 1.102516 3.506912 7.723998 9.144102 4.660468 4.724143 5.153441 5.151333 6.941120 6.937927 3.155747 2.588477 3.820985 1.778990 0.000000 3.863861 2.188724 4.804476 3.502108 6.073759 7.362812 2.761003 1.105688 2.792224 8.646096 9.935560 4.969741 4.999607 6.194242 6.216375 7.486259 7.500648 2.534380 3.097458 3.786758 1.793012 1.797958 0.000000 4.095178 2.222275 2.734692 2.862102 4.251277 4.873457 2.791504 3.519163 1.104651 6.403374 7.302620 2.418276 2.477333 4.809351 4.787737 4.746826 4.716796 3.108549 3.820979 2.604949 3.820901 4.382795 3.797078 0.000000 4.533430 2.185720 4.072487 3.522550 5.603267 6.473816 2.796052 2.750109 1.105881 7.963406 8.976436 3.925381 3.897790 5.985768 6.027403 6.371438 6.403725 2.568573 3.802453 3.176025 3.081747 3.778678 2.544206 1.783040 0.000000 3.767975 2.209724 3.229056 2.840483 4.650846 5.491463 3.521328 2.812710 1.105906 6.931574 7.949929 3.511722 2.712410 4.806887 5.319206 5.204522 5.677945 3.801393 4.384208 3.828791 2.600985 3.815478 3.183351 1.791584 1.785727 0.000000 5.166228 6.737632 4.233592 5.255037 2.797178 2.177128 7.285605 7.709386 7.143481 1.108910 2.182309 4.795492 4.433075 2.583033 3.122653 2.531611 3.091886 8.356663 7.317066 6.900577 7.662841 7.702986 8.733972 6.788282 8.239693 7.038786 0.000000 5.299614 6.679896 4.235475 5.287179 2.801593 2.177991 6.839914 7.792200 7.231334 1.109100 2.182172 4.453346 4.768180 3.136372 2.579551 3.092580 2.532009 7.909946 6.761319 6.299128 7.994833 7.702007 8.748058 6.768654 8.266106 7.396545 1.773886 0.000000 7.458675 8.710721 6.082710 7.348064 4.774222 3.539803 9.014157 9.877869 8.950795 2.203877 1.105529 6.283530 6.242590 4.944027 4.937993 3.817157 3.816925 10.042924 9.095495 8.386848 9.933525 9.926142 10.831732 8.354433 10.001046 8.948680 2.531130 2.529235 0.000000 7.107610 7.893687 5.303162 6.718844 4.282452 2.843667 8.035066 9.226640 7.987765 2.198524 1.106618 5.222221 5.464153 4.821919 4.481475 3.162336 2.614751 8.987831 8.239936 7.262646 9.400721 9.389607 10.075956 7.240683 8.966965 8.119767 3.108906 2.549665 1.786984 0.000000 7.009272 7.945268 5.303979 6.695324 4.281020 2.845116 8.422503 9.158372 7.910748 2.198409 1.106575 5.521482 5.175141 4.480283 4.817632 2.615441 3.165976 9.388445 8.706589 7.795935 9.120143 9.392022 10.065890 7.262421 8.945527 7.796003 2.548096 3.108731 1.787043 1.785891 0.000000 2.5664184 0.3664578 0.3497541 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= 147 147 147 147 147 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5233 LenP2D= 17529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.263105212029 -467.401474192980 -0.138368980951 -467.561379950858 -0.159905757878 -466.929453792103 0.631926158755 -467.571431106120 -0.641977314018 -467.639425120588 -0.067994014468 -467.639771306301 -0.000346185713 -467.639841475372 -0.000070169071 -467.639843115368 -0.000001639996 -467.639912124387 -0.000069009018 -467.639912420452 -0.000000296066 -467.639912333289 0.000000087164 -467.639912442330 -0.000000109042 -467.639912444186 -0.000000001855 -467.639912444284 -0.000000000098 -467.639912444294 -0.000000000010 -467.639912444 16 4.656701708047e+02 -2.356955320817e+03 7.886512991952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.43037239e-02 1.10579712e+00 2.45527222e-02 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 8 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 0.002702913 -0.038984262 0.000290491 -0.004604476 0.004360222 -0.001937255 0.002543996 -0.009351534 0.002495171 -0.003754949 0.029024139 -0.004624756 -0.002400328 0.000697394 -0.001226286 -0.005053200 -0.008651913 0.000692599 0.004356952 0.002889412 -0.005855739 0.001600181 -0.006425535 0.002295359 0.000168495 0.003108162 0.007491597 0.000069565 0.005131139 -0.000258313 0.006312436 -0.001582953 0.000230548 -0.001771084 0.008802360 -0.004553000 -0.001776498 0.009277324 0.004211048 0.000014582 -0.004741530 0.004267159 -0.000432516 -0.004879552 -0.003639002 0.001073343 0.006018478 0.005927394 0.000592169 0.005578274 -0.006405317 -0.006042751 0.001003602 0.000899949 -0.000291154 -0.003442903 -0.006076159 0.004521886 0.005123654 0.000518112 0.000405801 -0.004451451 0.003857870 0.001150898 -0.003756759 -0.003684944 -0.004180479 0.005662986 -0.000059063 0.004499659 0.004634201 -0.000643673 -0.006132843 0.001376990 -0.000591898 -0.000300027 -0.003226812 0.006410589 -0.001148950 -0.005390259 0.005733448 -0.001949010 -0.005754207 -0.004999578 0.007946321 -0.001939999 -0.000208224 0.000641877 0.004626972 -0.005642446 0.001237191 0.005264360 0.005084319 0.038984262 0.006571707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -467.646023455980 -467.646033719325 -0.000010263345 -467.646033303063 0.000000416262 -467.646033850992 -0.000000547929 -467.646033866647 -0.000000015655 -467.646033869349 -0.000000002702 -467.646033869375 -0.000000000026 -467.646033869377 -0.000000000002 -467.646033869 8 4.650685313893e+02 -2.343251388065e+03 7.821895632722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 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 -18.749305 -9.980628 -9.922677 -9.902430 -9.893308 -9.891769 -9.887125 -9.886736 -9.886565 -9.878329 -9.877605 -0.945109 -0.744767 -0.723307 -0.684554 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1.128764 1.683757 1.395802 1.541327 1.649000 1.804742 1.644546 1.850476 0.970639 2.166188 2.511141 2.261971 2.024655 2.292018 1.918857 2.362813 2.297572 2.159854 2.436183 2.113212 1.751693 2.385091 1.919532 2.068447 2.216137 2.391039 1.959416 2.632038 3.053277 2.985745 2.856065 2.878827 3.110527 3.149690 3.128784 3.075590 3.051748 2.481315 2.777065 2.703467 2.681443 2.583258 2.644129 2.637478 2.581467 2.635943 2.622807 2.591286 2.622209 2.675512 2.604397 2.656894 2.593333 2.813824 2.722847 2.992715 2.760979 2.839758 5.140501 57.415236 57.413160 57.405855 57.404555 57.398511 57.397155 57.393445 57.376768 57.383858 57.378717 105.844460 4.650685313893D+02 PT2338S 2017-07-12T14:59:03.000+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 O 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 -0.175139 0.236171 -0.514331 0.133637 -0.383957 -0.349467 -0.741678 -0.722708 -0.745784 -0.367381 -0.703080 0.238792 0.239085 0.213482 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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 -18.74931 -9.98063 -9.92268 -9.90243 -9.89331 -9.89177 -9.88713 -9.88674 -9.88657 -9.87833 -9.87761 -0.94511 -0.74477 -0.72331 -0.68455 -0.62713 -0.62308 -0.61165 -0.56150 -0.52403 -0.51083 -0.44594 -0.42792 -0.42221 -0.40154 -0.39552 -0.38424 -0.37314 -0.36113 -0.35723 -0.34995 -0.33604 -0.33455 -0.32174 -0.31674 -0.30976 -0.30559 -0.29065 -0.28901 -0.28529 -0.28061 -0.27427 -0.27293 -0.19148 -0.05845 0.06498 0.08592 0.09454 0.10517 0.11259 0.11335 0.11804 0.12929 0.13515 0.13813 0.14609 0.15080 0.15568 0.16312 0.16578 0.17443 0.17647 0.18075 0.18190 0.19555 0.20103 0.20498 0.21595 0.21996 0.22266 0.23039 0.23523 0.24514 0.25474 0.27024 0.27677 0.27762 0.28890 0.29266 0.29553 0.30830 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H 1S 2S 31 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 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 H 1S|2S|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 1.13254 0.85915 0.97665 0.86734 1.35322 1.06531 0.94876 0.43983 0.21110 0.35038 1.17439 0.81396 0.72606 0.51358 0.85447 0.86463 0.84715 0.04822 -0.01071 -0.01359 1.17426 0.81412 0.72407 0.64943 0.86903 0.90026 0.91131 0.07560 0.18460 0.21024 1.17473 0.81372 0.79169 0.40117 0.93322 0.85335 0.63029 0.03548 0.01467 0.18596 1.17428 0.81422 0.72248 0.62565 0.84481 0.89486 0.92166 0.04077 0.12816 0.20940 1.17432 0.81424 0.72410 0.61411 0.86032 0.88186 0.90744 0.04012 0.14655 0.17719 1.17428 0.81427 0.72512 0.70575 0.91975 0.91328 0.86287 0.22499 0.21926 0.14262 1.17426 0.81428 0.72458 0.70268 0.87452 0.90362 0.92625 0.17390 0.16638 0.24511 1.17426 0.81428 0.72437 0.71124 0.92343 0.88654 0.89237 0.21786 0.19014 0.18711 1.17431 0.81428 0.72445 0.60786 0.85137 0.88525 0.91319 0.04651 0.14637 0.19274 1.17426 0.81436 0.72480 0.68480 0.88506 0.90019 0.91364 0.17062 0.20135 0.22754 0.51047 0.25531 0.50637 0.25967 0.51102 0.26773 0.51234 0.28362 0.51335 0.30455 0.51375 0.30406 0.50936 0.27036 0.51003 0.25538 0.51219 0.27837 0.51038 0.27362 0.50837 0.24920 0.51083 0.28884 0.51339 0.26536 0.50965 0.27337 0.51065 0.26959 0.51394 0.28758 0.51395 0.28948 0.51134 0.27162 0.51097 0.28054 0.51093 0.27999 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 O 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 -0.204264 0.181843 -0.512911 0.165706 -0.376298 -0.340244 -0.702177 -0.705577 -0.721599 -0.356338 -0.696611 0.234221 0.233964 0.221251 0.204037 0.182099 0.182184 0.220283 0.234594 0.209436 0.215993 0.242427 0.200336 0.221245 0.216982 0.219762 0.198473 0.196568 0.217038 0.208496 0.209081 0.00000 -6.05271604e-02 1.13017197e+00 1.09453230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1538 2.8726 0.2782 2.8901 -68.2308 -76.5593 -69.1435 -4.0120 -0.0246 -0.9762 3.0804 -5.2481 2.1677 -4.0120 -0.0246 -0.9762 -27.2900 -2.0978 4.8906 1.5468 -2.3140 -1.3750 -3.8468 -6.2979 0.9545 -0.0654 -3855.0961 -460.3233 -285.6468 -46.5819 -15.4293 -5.7653 -20.6370 -14.7633 -9.8435 -721.5573 -688.1717 -121.0612 -7.2377 -5.3277 8.6549 0 -467.6460339 4.35E-9 1.43E-5 2.2902041,-3.9018263,1.6116222,-2.9827939,-0.0182792,-0.7258084 C01 [X(C10H20O1)] -0.0605272 1.130172 0.1094532 @ 0.000007954 -0.000049113 -0.000017159 0.000022897 -0.000039175 0.000020165 -0.000016877 -0.000021343 -0.000000116 0.000000912 0.000085544 0.000009824 0.000002485 0.000007447 -0.000019992 0.000005495 -0.000006557 0.000003941 0.000002490 0.000025052 -0.000012581 0.000004766 0.000027262 0.000004578 -0.000016942 0.000019995 -0.000003731 -0.000005457 0.000001622 -0.000002251 -0.000019606 -0.000012929 0.000002037 0.000003545 0.000007633 -0.000005373 -0.000005242 -0.000006597 -0.000000397 0.000004787 -0.000013236 0.000009817 -0.000004366 -0.000003359 0.000002739 -0.000003871 -0.000006349 0.000007276 -0.000000358 0.000004065 0.000001607 -0.000001840 0.000003541 -0.000001722 -0.000000147 0.000002664 -0.000005037 0.000012635 0.000005204 0.000006616 0.000003500 -0.000004813 -0.000010496 -0.000011627 0.000003444 -0.000004737 -0.000008375 0.000009137 -0.000004474 0.000008089 0.000002938 0.000001773 -0.000001057 -0.000001193 -0.000003133 -0.000002915 -0.000002715 0.000003611 0.000004150 -0.000012649 0.000005098 0.000003913 -0.000002224 -0.000001037 0.000004385 -0.000014690 0.000001285 0.000006333 -0.000000418 0.000001313 0.000000342 -0.000008187 0.000010556 136.1064 AuxInfo=1/0/N:11,7,8,9,10,6,5,3,4,2,1/E:(2,3,4)/CRV:9.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s2;s2;s2;s6;s10;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000138462 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,7,8,9,10,6,5,3,4,2,1/E:(2,3,4)/CRV:9.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s2;s2;s2;s6;s10;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13699.inp" -scrdir="/scratch/" chk=000138462-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138462 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 16 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 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 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 (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| 0.000286 0.000057 0.105257 0.030699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.389774e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 628.3472621818 150 344 150 44 44 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 31 31 31 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 0 136.1064 AuxInfo=1/0/N:11,7,8,9,10,6,5,3,4,2,1/E:(2,3,4)/CRV:9.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s2;s2;s2;s6;s10;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.454021 0.000000 2.432430 2.653852 0.000000 1.261241 1.555026 1.533888 0.000000 2.833579 4.000706 1.540783 2.577984 0.000000 4.357860 5.214728 2.566697 3.948316 1.544448 0.000000 3.305570 1.562288 3.292040 2.500981 4.497338 5.624043 0.000000 2.784502 1.548035 3.944890 2.538127 5.110562 6.460972 2.536434 0.000000 3.661031 1.552765 3.010417 2.570073 4.535994 5.420765 2.544662 2.538678 0.000000 5.271658 6.545745 3.950098 5.153295 2.576143 1.546047 6.906543 7.682733 6.897753 0.000000 6.736353 7.789527 5.143382 6.491077 3.956546 2.576687 8.109512 9.015792 7.939132 1.543828 0.000000 3.227030 2.796103 1.109040 2.171608 2.195149 2.828527 2.956856 4.285707 2.997446 4.268379 5.296298 0.000000 3.060354 2.980272 1.111625 2.146230 2.183566 2.786167 3.910945 4.193036 2.809695 4.235021 5.249793 1.762383 0.000000 2.633698 4.304898 2.169878 2.775879 1.106184 2.187390 5.057263 5.147360 4.898785 2.817381 4.256593 3.099042 2.549322 0.000000 2.880859 4.217007 2.174715 2.835653 1.107929 2.185263 4.397242 5.271290 5.030398 2.810545 4.252851 2.544354 3.096071 1.764983 0.000000 4.721945 5.387038 2.801007 4.217849 2.183050 1.110841 6.012536 6.607187 5.316710 2.178668 2.800325 3.159346 2.559757 2.545195 3.101149 0.000000 4.865681 5.312379 2.801500 4.255679 2.186515 1.110749 5.460895 6.701694 5.432411 2.178690 2.801168 2.607535 3.102977 3.104438 2.550433 1.776801 0.000000 4.259594 2.193328 4.274933 3.472739 5.562657 6.631000 1.105845 2.770852 2.774615 7.958129 9.111799 3.871348 4.749074 6.115468 5.496269 6.952789 6.405984 0.000000 3.154471 2.211553 3.696897 2.741388 4.615356 5.867476 1.104836 2.778086 3.515024 6.982133 8.278701 3.482385 4.504577 5.105309 4.275896 6.408632 5.762746 1.790314 0.000000 3.741436 2.226905 3.018172 2.771450 4.170689 5.068864 1.105600 3.517228 2.811637 6.374680 7.456666 2.342651 3.679157 4.934900 4.059998 5.500295 4.720343 1.787253 1.793147 0.000000 2.928859 2.201403 4.156308 2.831573 5.257307 6.574086 3.511900 1.105013 2.781506 7.766241 9.083777 4.702110 4.175717 5.100571 5.585758 6.574034 6.956776 3.782697 3.806944 4.388315 0.000000 2.554161 2.197485 4.267739 2.746486 5.187578 6.650682 2.801214 1.102515 3.506912 7.723998 9.144102 4.660467 4.724143 5.153441 5.151332 6.941119 6.937927 3.155747 2.588476 3.820984 1.778990 0.000000 3.863860 2.188723 4.804476 3.502108 6.073758 7.362811 2.761003 1.105688 2.792224 8.646097 9.935560 4.969742 4.999607 6.194242 6.216374 7.486259 7.500648 2.534380 3.097458 3.786758 1.793012 1.797958 0.000000 4.095178 2.222276 2.734692 2.862102 4.251276 4.873456 2.791504 3.519164 1.104651 6.403374 7.302620 2.418276 2.477333 4.809351 4.787737 4.746826 4.716795 3.108550 3.820979 2.604949 3.820901 4.382795 3.797079 0.000000 4.533430 2.185721 4.072487 3.522550 5.603267 6.473816 2.796052 2.750109 1.105881 7.963406 8.976437 3.925382 3.897791 5.985768 6.027402 6.371439 6.403725 2.568574 3.802453 3.176026 3.081746 3.778677 2.544205 1.783041 0.000000 3.767975 2.209724 3.229056 2.840484 4.650846 5.491463 3.521327 2.812711 1.105906 6.931574 7.949930 3.511722 2.712410 4.806887 5.319206 5.204523 5.677945 3.801393 4.384207 3.828791 2.600985 3.815477 3.183350 1.791584 1.785726 0.000000 5.166228 6.737632 4.233591 5.255036 2.797178 2.177128 7.285604 7.709386 7.143481 1.108910 2.182310 4.795492 4.433075 2.583033 3.122653 2.531611 3.091885 8.356662 7.317065 6.900576 7.662841 7.702985 8.733972 6.788282 8.239693 7.038786 0.000000 5.299614 6.679896 4.235475 5.287178 2.801593 2.177991 6.839913 7.792201 7.231334 1.109100 2.182173 4.453346 4.768180 3.136372 2.579551 3.092579 2.532009 7.909945 6.761318 6.299128 7.994832 7.702006 8.748058 6.768653 8.266107 7.396545 1.773886 0.000000 7.458675 8.710722 6.082710 7.348064 4.774223 3.539804 9.014157 9.877870 8.950796 2.203877 1.105529 6.283530 6.242590 4.944027 4.937994 3.817157 3.816925 10.042923 9.095495 8.386849 9.933525 9.926142 10.831732 8.354433 10.001047 8.948681 2.531131 2.529235 0.000000 7.107609 7.893687 5.303162 6.718843 4.282452 2.843667 8.035065 9.226640 7.987766 2.198524 1.106618 5.222221 5.464153 4.821918 4.481475 3.162336 2.614750 8.987830 8.239936 7.262646 9.400720 9.389606 10.075955 7.240682 8.966965 8.119767 3.108905 2.549665 1.786984 0.000000 7.009272 7.945268 5.303978 6.695323 4.281020 2.845116 8.422502 9.158372 7.910748 2.198408 1.106575 5.521481 5.175141 4.480282 4.817632 2.615440 3.165976 9.388445 8.706588 7.795935 9.120142 9.392021 10.065890 7.262421 8.945527 7.796003 2.548095 3.108730 1.787044 1.785891 0.000000 C10H20O 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 0 136.1064 AuxInfo=1/0/N:11,7,8,9,10,6,5,3,4,2,1/E:(2,3,4)/CRV:9.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s2;s2;s2;s6;s10;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5664189 0.3664578 0.3497540 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= 5671 NPrTT= 27786 LenC2= 5233 LenP2D= 17529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.286531685400 -467.416153327114 -0.129621641713 -467.546477827725 -0.130324500612 -466.736200183386 0.810277644340 -467.555582664685 -0.819382481299 -467.645822472516 -0.090239807831 -467.645931594458 -0.000109121942 -467.646018673862 -0.000087079404 -467.646020982538 -0.000002308677 -467.645934271509 0.000086711030 -467.645934350674 -0.000000079165 -467.645934327681 0.000000022992 -467.645934419801 -0.000000092120 -467.645934421841 -0.000000002039 -467.645934421872 -0.000000000031 -467.645934421865 0.000000000007 -467.645934422 16 4.650689065266e+02 -2.343251931741e+03 7.821898286108e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 939524096 MDV= 875302454 LenX= 875302454 LenY= 875279513 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863869. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 1.16D+02 4.12D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 4.63D+01 2.26D+00. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 3.44D-02 2.00D-02. 93 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 7.67D-06 2.63D-04. 33 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 2.45D-10 1.35D-06. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 7.03D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 408 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.199 0.062 104.418 -0.222 0.093 93.815 168.509 1.839 190.461 -1.332 -2.052 155.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1142.200S 2017-07-12T15:04:13.000+02:00 -18.74930 -9.98062 -9.92267 -9.90243 -9.89330 -9.89175 -9.88712 -9.88673 -9.88656 -9.87833 -9.87760 -0.94511 -0.74476 -0.72330 -0.68455 -0.62713 -0.62307 -0.61165 -0.56150 -0.52403 -0.51083 -0.44594 -0.42792 -0.42220 -0.40153 -0.39552 -0.38423 -0.37313 -0.36113 -0.35723 -0.34994 -0.33604 -0.33455 -0.32174 -0.31674 -0.30976 -0.30559 -0.29065 -0.28901 -0.28528 -0.28061 -0.27427 -0.27293 -0.19148 -0.05846 0.06499 0.08593 0.09453 0.10516 0.11260 0.11336 0.11806 0.12930 0.13516 0.13814 0.14610 0.15081 0.15569 0.16313 0.16580 0.17444 0.17649 0.18075 0.18190 0.19556 0.20103 0.20498 0.21596 0.21996 0.22267 0.23040 0.23522 0.24515 0.25475 0.27025 0.27678 0.27762 0.28891 0.29267 0.29555 0.30831 0.31363 0.32985 0.33188 0.34699 0.35715 0.35999 0.36377 0.38360 0.40114 0.40991 0.42889 0.43399 0.44270 0.45929 0.48110 0.49944 0.50401 0.52031 0.52558 0.54810 0.56547 0.57188 0.61136 0.69684 0.75496 0.78544 0.81065 0.85283 0.88331 0.89236 0.92051 0.93525 0.95292 0.96203 0.99503 1.00281 1.00880 1.03065 1.05174 1.06851 1.08396 1.09087 1.10341 1.13317 1.13871 1.14306 1.15369 1.15820 1.17233 1.19143 1.21064 1.22731 1.27657 1.30000 1.33356 1.37895 1.51033 1.68609 22.43474 22.53387 22.58106 22.59456 22.62347 22.64115 22.64861 22.67717 22.68814 22.69658 41.54876 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 O 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 -0.204265 0.181804 -0.512717 0.165554 -0.376213 -0.340224 -0.701920 -0.705556 -0.721469 -0.356231 -0.696653 0.234184 0.233891 0.221219 0.204008 0.182073 0.182171 0.220235 0.234562 0.209386 0.215968 0.242431 0.200324 0.221206 0.216934 0.219693 0.198442 0.196537 0.217044 0.208498 0.209081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.204265 0.181804 -0.044641 0.165554 0.049014 0.024020 -0.037736 -0.046834 -0.063635 0.038748 -0.062029 0.00000 -6.04674678e-02 -1.13249692e+00 8.12117348e-02 1.33199357e+02 6.20158321e-02 1.04417559e+02 -2.21869686e-01 9.33073316e-02 9.38153305e+01 -37.9464 -9.6790 -8.2908 0.0003 0.0005 0.0007 14.4447 20.6406 52.8187 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 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 -25.3398 19.5855 52.7508 73.6676 104.3779 113.7785 156.7747 190.8779 212.5321 219.6733 232.2083 243.9716 259.7478 294.1586 343.5253 361.1592 382.8276 412.1162 483.7715 549.8672 575.3851 717.7277 747.5014 753.3259 830.3475 838.5035 897.2094 925.1326 935.8202 945.7689 947.1742 977.8669 1003.2103 1022.4766 1049.5660 1073.2686 1080.9198 1092.0246 1121.6231 1190.8198 1201.6649 1222.4216 1233.0808 1251.9723 1257.8682 1280.8543 1289.3202 1304.9156 1345.3158 1353.8747 1369.0408 1378.0971 1386.9013 1401.8425 1427.1883 1453.7101 1460.6463 1463.7150 1465.8336 1466.4651 1475.4446 1476.8467 1477.5473 1481.9190 1486.4922 1494.2841 1610.1503 2947.4161 2956.2797 2968.0846 2970.7348 2974.1360 2977.1417 2986.6745 2986.8168 2991.1894 3005.4497 3021.9562 3054.8830 3067.3840 3068.8716 3070.3571 3070.6953 3078.8108 3080.3515 3082.3639 3101.3351 1.7588 3.7036 2.9196 3.5462 1.9071 2.0348 1.0854 2.1373 1.6143 3.1846 1.1055 1.3453 1.3137 2.7032 2.8854 2.2386 2.9490 2.9667 3.1099 2.8605 2.3651 1.0900 2.4973 1.5606 2.4085 1.4577 1.8449 1.7568 1.5949 1.2313 1.2643 2.6801 1.3734 1.9969 2.4159 1.9887 2.2103 1.5071 2.6401 1.8424 2.1974 2.1168 1.9982 1.2797 2.0313 1.0691 1.1147 1.5440 1.6124 1.7010 1.1828 1.1957 1.2164 1.2057 1.0888 1.0511 1.0703 1.0495 1.0542 1.0695 1.0553 1.0540 1.0589 1.0506 1.0817 1.0658 9.0895 1.0588 1.0620 1.0573 1.0380 1.0342 1.0354 1.0362 1.0815 1.0778 1.0941 1.1026 1.1024 1.1008 1.1000 1.1000 1.0992 1.0998 1.0992 1.0997 1.0988 0.0007 0.0008 0.0048 0.0113 0.0122 0.0155 0.0157 0.0459 0.0430 0.0905 0.0351 0.0472 0.0522 0.1378 0.2006 0.1720 0.2546 0.2969 0.4288 0.5096 0.4613 0.3308 0.8221 0.5218 0.9784 0.6038 0.8750 0.8859 0.8229 0.6489 0.6683 1.5099 0.8144 1.2300 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