Gaussian 09 GINC-KIMIK2031 CBGUSER 000243710 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:10,14,5,6,8,9,12,4,13,7,11,3,2,1/E:(3,4)(5,6)/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18827.inp" -scrdir="/scratch/" chk=000243710.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000243710 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 16 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 15.9949146 15.9949146 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 0 0 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 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 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 14 14 14 7 11 11 13 5 6 10 15 8 16 17 9 18 19 8 9 20 21 22 23 24 25 26 27 12 13 28 29 14 30 31 32 1.4832 1.3665 1.2108 1.2069 1.5435 1.5432 1.5316 1.1182 1.5324 1.1067 1.1061 1.5322 1.1062 1.1069 1.5298 1.5294 1.1103 1.1092 1.106 1.1081 1.108 1.0958 1.0956 1.0956 1.4972 1.5286 1.1129 1.1188 1.4909 1.0999 1.1088 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 10 4 4 4 8 8 16 4 4 4 9 9 18 1 1 1 8 8 9 5 5 5 7 7 21 6 6 6 7 7 23 4 4 4 25 25 26 1 1 2 11 11 11 13 13 28 3 3 12 13 13 13 30 30 31 1 4 4 4 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 6 10 15 10 15 15 8 16 17 16 17 17 9 18 19 18 19 19 8 9 20 9 20 20 7 21 22 21 22 22 7 23 24 23 24 24 25 26 27 26 27 27 2 12 12 13 28 29 28 29 29 12 14 14 30 31 32 31 32 32 118.4286 110.327 110.5554 108.3553 110.5897 108.3634 108.5749 111.32 109.9822 109.9008 110.0505 109.6038 105.8372 111.3092 109.9314 110.0646 109.6359 109.9814 105.7696 102.4956 107.4684 107.7476 113.368 112.8466 112.1505 110.066 110.6012 110.7181 109.58 110.2593 105.5268 110.1974 110.4487 110.5275 109.9334 109.8037 105.8447 111.3527 111.9786 111.4142 107.2829 107.2143 107.3432 122.401 108.4654 129.1262 114.213 109.3605 109.9816 109.4441 109.1241 104.2441 119.5453 123.9856 116.4467 111.604 111.4509 112.2679 107.4176 107.5768 106.2217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 11 11 11 7 7 6 6 6 10 10 10 15 15 15 5 5 5 10 10 10 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 9 9 9 20 20 20 1 1 1 8 8 8 20 20 20 1 1 1 2 2 2 11 11 28 28 29 29 3 3 3 12 12 12 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 11 11 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 9 20 2 12 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 25 26 27 25 26 27 25 26 27 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 13 28 29 13 28 29 3 14 3 14 3 14 30 31 32 30 31 32 156.5495 -83.7386 37.3083 -0.7893 -179.8867 56.9371 -65.3069 178.5598 179.5827 57.3388 -58.7946 -61.5451 176.2109 60.0776 -56.7989 -178.4758 65.4069 -179.4245 58.8987 -57.2186 61.6782 -59.9986 -176.1159 178.5673 -61.3157 58.9211 -58.9405 61.1765 -178.5867 59.8285 179.9455 -59.8177 -55.4444 65.7847 -177.6048 66.7601 -172.0109 -55.4003 -177.2397 -56.0106 60.5999 55.2599 176.919 -66.2885 177.1084 -61.2325 55.56 -66.9941 54.665 171.4575 170.6339 48.7962 -66.9344 55.1226 -66.7151 177.5543 -73.7608 164.4015 48.6709 -167.5893 70.4461 -45.6116 -55.0657 -177.0303 66.912 74.173 -47.7916 -163.8494 -151.2154 85.7677 -28.1404 29.767 -93.25 152.8419 126.0966 -55.5567 -110.9318 67.4149 2.5582 -179.0951 -7.2004 -127.3004 113.6724 174.5343 54.4343 -64.593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 192 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= 7260 NPrTT= 36394 LenC2= 6527 LenP2D= 21642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.85D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00187 0.00314 0.00349 0.00474 0.00514 0.00597 0.00665 0.01875 0.01932 0.02318 0.02878 0.03594 0.03741 0.03945 0.04488 0.04526 0.04709 0.04777 0.04812 0.04891 0.05254 0.05450 0.05518 0.05534 0.05557 0.06026 0.06327 0.06431 0.07129 0.07229 0.07665 0.07874 0.07893 0.08209 0.08281 0.08626 0.09006 0.09268 0.12074 0.13303 0.13742 0.15307 0.15481 0.15865 0.15992 0.16000 0.16023 0.16240 0.16283 0.18163 0.20244 0.22627 0.23836 0.24928 0.25084 0.26649 0.27051 0.27297 0.27625 0.27911 0.28986 0.29143 0.29192 0.29338 0.30633 0.31728 0.31879 0.32508 0.32582 0.32674 0.32730 0.32803 0.32869 0.32952 0.32995 0.33012 0.33027 0.33062 0.33610 0.33678 0.33965 0.34166 0.34177 0.34748 0.35419 0.37644 0.52521 0.84988 0.99719 RFO step: Lambda=-1.04319344D-08. 1 2 3 0.00216577 0.00000226 0.00000000 0.00000137 0.00000007 0.00000007 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 D83 D84 D85 D86 2.85361 2.62114 2.37382 2.37381 2.93126 2.93033 2.91593 2.10174 2.92775 2.09906 2.09205 2.92692 2.09193 2.09873 2.89676 2.90656 2.09307 2.09279 2.08959 2.08795 2.09351 2.09006 2.09254 2.09017 2.88443 2.92790 2.09052 2.07740 2.86781 2.07974 2.08836 2.09359 2.04487 1.91842 1.94600 1.87868 1.94640 1.87833 1.89328 1.95824 1.89899 1.91993 1.91443 1.90950 1.86015 1.95566 1.92110 1.90098 1.90961 1.91394 1.86007 1.85316 1.91019 1.87448 1.96078 1.94382 1.91815 1.92230 1.91812 1.93301 1.89834 1.91845 1.87270 1.92184 1.92850 1.91655 1.91813 1.89615 1.88196 1.94243 1.93375 1.94352 1.87943 1.88203 1.87997 2.16737 1.92940 2.18636 1.94672 1.87578 1.91950 1.89319 1.90528 1.92310 2.09858 2.15112 2.03344 1.92774 1.92351 1.90968 1.93701 1.90151 1.86303 2.72238 -1.44055 0.64114 -0.02994 3.10141 0.96023 -1.16135 3.09017 3.12790 1.00633 -1.02535 -1.08078 3.08083 1.04916 -0.96164 -3.09080 1.15900 -3.12908 1.02495 -1.00844 1.07958 -1.04957 -3.08296 3.11506 -1.07749 1.01456 -1.01629 1.07434 -3.11680 1.04929 3.13993 -1.05122 -0.97060 1.12054 -3.09650 1.14211 -3.04993 -0.98379 -3.10647 -1.01532 1.05082 0.97330 3.09550 -1.11389 3.10900 -1.05198 1.02182 -1.13988 0.98232 3.05612 3.06988 0.96679 -1.07879 0.98237 -1.12072 3.11688 -1.17810 3.00200 0.95642 -3.03892 1.11591 -0.93939 -0.98495 -3.11331 1.11458 1.18974 -0.93862 -2.99391 -2.04799 2.16219 0.06851 1.08322 -0.98978 -3.08346 1.91619 -1.23616 -2.30440 0.82643 -0.20857 2.92227 -0.19133 -2.33793 1.90180 2.96138 0.81478 -1.22868 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 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 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 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 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00010 0.00013 0.00018 -0.00006 -0.00007 0.00008 0.00002 -0.00016 -0.00001 -0.00004 0.00005 -0.00001 -0.00012 0.00012 -0.00005 0.00009 -0.00003 -0.00067 -0.00065 -0.00065 0.00001 0.00011 0.00006 0.00008 0.00006 0.00004 0.00006 0.00004 0.00003 0.00005 0.00003 0.00000 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00006 -0.00007 -0.00005 -0.00010 -0.00011 -0.00009 -0.00007 -0.00008 -0.00006 -0.00005 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00006 0.00006 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00001 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00230 -0.00246 -0.00220 -0.00219 -0.00236 -0.00209 0.00012 0.00016 0.00020 0.00025 0.00007 0.00012 0.00119 0.00134 0.00138 0.00115 0.00130 0.00133 0.00005 -0.00007 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00007 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00009 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00009 -0.00006 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00007 -0.00002 0.00004 -0.00003 -0.00003 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0.00003 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00004 -0.00250 -0.00265 -0.00244 -0.00233 -0.00248 -0.00227 0.00007 0.00018 0.00016 0.00028 0.00004 0.00015 0.00115 0.00128 0.00135 0.00104 0.00116 0.00123 2.85366 2.62108 2.37384 2.37382 2.93125 2.93033 2.91592 2.10174 2.92775 2.09906 2.09205 2.92692 2.09193 2.09873 2.89674 2.90657 2.09308 2.09279 2.08959 2.08794 2.09351 2.09006 2.09254 2.09017 2.88445 2.92791 2.09054 2.07741 2.86777 2.07973 2.08838 2.09358 2.04484 1.91843 1.94599 1.87868 1.94641 1.87833 1.89328 1.95824 1.89900 1.91993 1.91443 1.90949 1.86015 1.95567 1.92111 1.90099 1.90962 1.91392 1.86006 1.85311 1.91028 1.87442 1.96079 1.94381 1.91816 1.92228 1.91813 1.93300 1.89834 1.91847 1.87271 1.92184 1.92850 1.91654 1.91815 1.89615 1.88197 1.94243 1.93376 1.94352 1.87942 1.88202 1.87997 2.16734 1.92940 2.18640 1.94685 1.87576 1.91946 1.89327 1.90529 1.92296 2.09852 2.15114 2.03347 1.92777 1.92336 1.90977 1.93698 1.90160 1.86300 2.72138 -1.44152 0.64020 -0.03012 3.10139 0.96022 -1.16135 3.09016 3.12790 1.00632 -1.02535 -1.08079 3.08081 1.04914 -0.96161 -3.09078 1.15902 -3.12904 1.02497 -1.00841 1.07963 -1.04954 -3.08293 3.11508 -1.07747 1.01457 -1.01627 1.07436 -3.11678 1.04931 3.13995 -1.05119 -0.97063 1.12052 -3.09652 1.14209 -3.04995 -0.98380 -3.10649 -1.01535 1.05080 0.97327 3.09549 -1.11389 3.10899 -1.05197 1.02183 -1.13991 0.98231 3.05611 3.07001 0.96691 -1.07869 0.98241 -1.12069 3.11690 -1.17807 3.00202 0.95642 -3.03894 1.11588 -0.93943 -0.98497 -3.11334 1.11454 1.18972 -0.93865 -2.99396 -2.05049 2.15954 0.06608 1.08089 -0.99227 -3.08573 1.91626 -1.23598 -2.30424 0.82671 -0.20853 2.92242 -0.19017 -2.33665 1.90315 2.96242 0.81594 -1.22744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.008479 0.002166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.670671e-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 R31 R32 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 14 14 14 7 11 11 13 5 6 10 15 8 16 17 9 18 19 8 9 20 21 22 23 24 25 26 27 12 13 28 29 14 30 31 32 1.5101 1.387 1.2562 1.2562 1.5512 1.5507 1.543 1.1122 1.5493 1.1108 1.1071 1.5489 1.107 1.1106 1.5329 1.5381 1.1076 1.1075 1.1058 1.1049 1.1078 1.106 1.1073 1.1061 1.5264 1.5494 1.1063 1.0993 1.5176 1.1005 1.1051 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 7 5 5 5 6 6 10 4 4 4 8 8 16 4 4 4 9 9 18 1 1 1 8 8 9 5 5 5 7 7 21 6 6 6 7 7 23 4 4 4 25 25 26 1 1 2 11 11 11 13 13 28 3 3 12 13 13 13 30 30 31 1 4 4 4 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 6 10 15 10 15 15 8 16 17 16 17 17 9 18 19 18 19 19 8 9 20 9 20 20 7 21 22 21 22 22 7 23 24 23 24 24 25 26 27 26 27 27 2 12 12 13 28 29 28 29 29 12 14 14 30 31 32 31 32 32 117.1622 109.9176 111.4977 107.6403 111.5207 107.6203 108.4772 112.1987 108.8041 110.0037 109.6888 109.4063 106.5788 112.0513 110.0712 108.9179 109.4128 109.6607 106.5741 106.1784 109.4457 107.3997 112.3446 111.3725 109.902 110.1396 109.8999 110.7535 108.7667 109.919 107.298 110.1135 110.4949 109.8103 109.9009 108.6416 107.8283 111.293 110.7955 111.3554 107.6831 107.8321 107.7144 124.1811 110.5467 125.2694 111.5391 107.4743 109.9794 108.4719 109.1645 110.1858 120.2395 123.2498 116.5076 110.4514 110.2088 109.4166 110.9823 108.9483 106.7438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 11 11 11 7 7 6 6 6 10 10 10 15 15 15 5 5 5 10 10 10 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 9 9 9 20 20 20 1 1 1 8 8 8 20 20 20 1 1 1 2 2 2 11 11 28 28 29 29 3 3 3 12 12 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 7 7 7 11 11 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 8 9 20 2 12 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 25 26 27 25 26 27 25 26 27 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 13 28 29 13 28 29 3 14 3 14 3 14 30 31 32 30 31 155.9811 -82.5373 36.7345 -1.7155 177.6974 55.017 -66.5402 177.0535 179.2155 57.6583 -58.748 -61.9241 176.5187 60.1124 -55.0981 -177.0896 66.406 -179.2832 58.7252 -57.7791 61.8555 -60.136 -176.6403 178.48 -61.7354 58.1298 -58.2292 61.5554 -178.5794 60.1199 179.9045 -60.2303 -55.6114 64.2025 -177.4161 65.4379 -174.7483 -56.3669 -177.9875 -58.1737 60.2077 55.7658 177.3589 -63.821 178.1328 -60.274 58.5461 -65.3106 56.2826 175.1027 175.8914 55.3932 -61.8098 56.2854 -64.2127 178.5842 -67.4999 172.002 54.7989 -174.1173 63.9367 -53.8229 -56.4336 -178.3795 63.8609 68.167 -53.779 -171.5386 -117.3414 123.8844 3.9256 62.0638 -56.7104 -176.6693 109.7898 -70.8266 -132.0326 47.351 -11.9499 167.4337 -10.9622 -133.9534 108.9653 169.6745 46.6833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:10,14,5,6,8,9,12,4,13,7,11,3,2,1/E:(3,4)(5,6)/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259836 0.000000 4.395734 4.018109 0.000000 4.201962 5.494478 8.208802 0.000000 3.732202 5.185528 8.071111 1.543505 0.000000 3.782976 4.528364 7.409711 1.543174 2.533501 0.000000 1.483181 2.736064 5.707428 2.940197 2.509422 2.510890 0.000000 2.349893 4.125780 6.706944 2.539793 1.532395 2.971555 1.529809 0.000000 2.429134 3.250295 5.886307 2.539154 2.969684 1.532151 1.529390 2.556432 0.000000 5.694670 6.810985 9.693746 1.531596 2.527503 2.527756 4.354345 3.892288 3.892064 0.000000 1.366537 1.210849 3.485898 5.304134 4.907231 4.581391 2.448885 3.611532 3.148462 6.747052 0.000000 2.324858 2.448590 2.369090 6.482883 6.044402 5.883068 3.729442 4.606283 4.389650 7.981615 1.497168 0.000000 3.650851 2.982253 1.206925 7.631414 7.361820 6.815303 4.928956 5.995792 5.303116 9.102963 2.540702 1.528556 0.000000 4.407747 2.957150 2.385602 8.263146 7.949462 7.302637 5.464342 6.675916 5.881893 9.656128 3.075945 2.566933 1.490893 0.000000 4.281531 5.854027 8.047996 1.118178 2.172495 2.172314 3.308278 2.781463 2.782053 2.164990 5.471188 6.466807 7.614666 8.424439 0.000000 4.152539 5.205252 8.501508 2.185126 1.106732 2.821158 2.811465 2.176235 3.393955 2.752718 5.144157 6.400964 7.675350 8.068399 3.095372 0.000000 4.509127 6.154786 8.828019 2.183631 1.106129 3.495328 3.469709 2.170062 3.974836 2.762877 5.762506 6.766921 8.158228 8.824548 2.503898 1.765376 0.000000 4.579999 5.190091 7.769997 2.183772 3.495676 1.106182 3.470861 3.976049 2.170299 2.764576 5.281941 6.517564 7.298316 7.807386 2.503687 3.828225 4.339827 0.000000 4.201810 4.517086 7.844776 2.186014 2.823220 1.106896 2.814458 3.398565 2.175260 2.753483 4.819585 6.242272 7.126780 7.399765 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AuxInfo=1/0/N:10,14,5,6,8,9,12,4,13,7,11,3,2,1/E:(3,4)(5,6)/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336586 0.000000 4.023016 4.151808 0.000000 4.336031 5.540249 7.698603 0.000000 3.822670 5.215157 7.635992 1.551154 0.000000 3.858173 4.522988 6.866953 1.550665 2.539580 0.000000 1.510066 2.798960 5.304196 2.981841 2.526957 2.530436 0.000000 2.433107 4.212628 6.301544 2.573394 1.549298 2.980965 1.532899 0.000000 2.488465 3.314759 5.338545 2.570399 2.978363 1.548860 1.538084 2.551114 0.000000 5.828692 6.822386 9.186234 1.543044 2.557601 2.557546 4.406770 3.941843 3.939901 0.000000 1.387047 1.256173 3.428935 5.391925 4.960854 4.606048 2.473167 3.690005 3.195659 6.819041 0.000000 2.395798 2.474284 2.436984 6.675206 6.205738 5.972960 3.809011 4.785370 4.478487 8.160753 1.526377 0.000000 3.485712 3.114393 1.256167 7.422457 7.232467 6.516132 4.766222 5.900817 4.992917 8.890472 2.543013 1.549380 0.000000 4.448558 3.203993 2.443654 8.159932 8.036073 7.052609 5.510897 6.830596 5.635772 9.535049 3.218916 2.608154 1.517577 0.000000 4.449696 5.957107 7.495304 1.112193 2.165329 2.164638 3.345431 2.805067 2.800718 2.169276 5.614566 6.733978 7.398591 8.280590 0.000000 4.190719 5.155494 8.112230 2.179599 1.110776 2.819885 2.814722 2.189463 3.397216 2.770491 5.125720 6.475630 7.553532 8.193933 3.082109 0.000000 4.610112 6.201088 8.394711 2.192381 1.107065 3.504181 3.484651 2.183049 3.982092 2.796495 5.836290 6.967691 8.059154 8.960521 2.499110 1.777966 0.000000 4.660350 5.185720 7.165937 2.192769 3.504780 1.107002 3.488809 3.985591 2.182701 2.797338 5.314011 6.609398 6.932745 7.405783 2.499501 3.830997 4.353420 0.000000 4.221786 4.419185 7.358499 2.180526 2.820217 1.110600 2.815570 3.397307 2.188584 2.773191 4.765251 6.240389 6.837723 7.185887 3.082487 2.645738 3.831570 1.777721 0.000000 2.123063 2.466774 5.809704 3.433661 2.851693 2.839850 1.107606 2.194097 2.179986 4.641887 2.583115 4.054356 5.062622 5.552612 4.067300 2.689880 3.855320 3.839774 2.674164 0.000000 2.609834 4.738567 6.039286 2.856045 2.189708 3.390879 2.160683 1.107459 2.818820 4.276660 3.990154 4.839408 5.854840 6.962769 2.635080 3.104732 2.508132 4.217269 4.075946 3.092331 0.000000 2.681456 4.394804 6.592978 3.533481 2.199352 3.981299 2.174270 1.105764 3.504771 4.750742 3.824339 4.784190 6.095805 7.030417 3.819767 2.515136 2.533354 5.029613 4.217522 2.501923 1.782532 0.000000 2.765576 2.795928 4.943822 3.528217 3.976623 2.195021 2.177945 3.502720 1.104895 4.746234 2.972428 4.249564 4.512574 4.911486 3.814072 4.214719 5.024513 2.529111 2.509275 2.476893 3.819850 4.333199 0.000000 2.664679 3.937561 4.994717 2.848282 3.382835 2.188451 2.163868 2.815352 1.107835 4.270109 3.525635 4.529594 4.910686 5.758664 2.624610 4.071220 4.206933 2.509012 3.103708 3.081989 2.629872 3.817756 1.788186 0.000000 6.416314 7.305524 9.448209 2.200847 3.526214 2.809855 5.043145 4.766082 4.258748 1.106013 7.344947 8.668835 9.234556 9.832496 2.523597 3.796458 3.808700 2.594682 3.115001 5.332679 4.979898 5.673798 4.939672 4.475947 0.000000 6.085941 6.775145 9.579137 2.195544 2.830676 2.829341 4.589631 4.262989 4.261194 1.107325 6.943058 8.371236 9.148461 9.658448 3.099401 2.586501 3.176227 3.174581 2.588018 4.556524 4.834841 4.939662 4.934421 4.829166 1.787024 0.000000 6.401797 7.623391 9.855654 2.201676 2.809921 3.526583 5.042207 4.260751 4.764102 1.106069 7.506130 8.783625 9.603106 10.350381 2.525279 3.111554 2.593750 3.810376 3.798880 5.337055 4.482033 4.943907 5.669528 4.972542 1.787705 1.787425 0.000000 3.135176 2.766563 3.196427 7.419557 6.797514 6.734394 4.460229 5.388222 5.309133 8.865183 2.137220 1.106257 2.170372 2.767020 7.577763 6.933458 7.539442 7.441189 6.865880 4.484165 5.570013 5.194494 5.053724 5.494389 9.442889 8.975717 9.474980 0.000000 2.404842 3.337326 2.552905 6.629103 6.092479 6.145206 3.914882 4.584035 4.654073 8.155377 2.164480 1.099313 2.174249 3.517230 6.544900 6.507779 6.720017 6.801631 6.556377 4.379705 4.426959 4.533260 4.653527 4.504544 8.692391 8.477636 8.666836 1.808750 0.000000 5.241225 4.058817 2.598559 8.687627 8.729587 7.503224 6.233834 7.580868 6.122151 10.032619 4.110989 3.539185 2.163656 1.100550 8.744945 8.936787 9.671365 7.707329 7.686456 6.343070 7.641132 7.887379 5.315871 6.149683 10.220880 10.198551 10.885222 3.817886 4.328585 0.000000 4.160495 2.438678 3.223289 7.598378 7.490894 6.409422 4.991430 6.409880 5.099064 8.896924 2.852253 2.781633 2.164021 1.105110 7.848212 7.533174 8.473936 6.784488 6.406887 4.864695 6.696528 6.635294 4.288469 5.415140 9.202076 8.921546 9.760305 2.914107 3.827067 1.817551 0.000000 5.063383 3.756931 3.088280 8.986419 8.718416 7.933872 6.201237 7.457633 6.519944 10.368704 3.776686 2.947037 2.155987 1.107880 9.146715 8.814711 9.611947 8.365646 8.002387 6.149071 7.631337 7.511468 5.844130 6.691180 10.735174 10.442606 11.155551 2.687745 3.832250 1.797343 1.775981 0.000000 1.7247637 0.2609152 0.2548660 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= 171 171 171 171 171 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 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 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 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= 7260 NPrTT= 36394 LenC2= 6546 LenP2D= 21632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.83D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -654.410022706677 -654.542358673236 -0.132335966559 -654.667010365754 -0.124651692518 -653.876271894119 0.790738471635 -654.722190831310 -0.845918937191 -654.797243722223 -0.075052890913 -654.802663451385 -0.005419729162 -654.802950256209 -0.000286804824 -654.802988215812 -0.000037959603 -654.802992770517 -0.000004554705 -654.802912908550 0.000079861967 -654.802913108765 -0.000000200215 -654.802913052579 0.000000056186 -654.802913143005 -0.000000090425 -654.802913148926 -0.000000005921 -654.802913149074 -0.000000000148 -654.802913149130 -0.000000000056 -654.802913149107 0.000000000024 -654.802913149 18 6.522826903153e+02 -3.358070940073e+03 1.136116098347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07798901e+00 6.56343073e-01 5.69221965e-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 8 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 -0.004317700 0.009277493 -0.013926370 0.013696750 -0.032014297 0.059534427 0.028483026 -0.032276159 -0.067291129 -0.003649959 -0.000657610 0.002081659 -0.004698772 0.003014695 -0.003396337 -0.002306098 -0.005022114 -0.002488992 0.001842712 0.005118843 -0.007115845 -0.002575072 0.004914679 0.001991920 0.004988725 -0.008020872 0.003643801 -0.002911367 -0.001373546 -0.003585914 -0.011038097 0.025401852 -0.040615463 0.002659675 0.011069285 -0.019249028 -0.024841907 0.030222528 0.052094148 0.010435310 -0.012805468 0.019154775 0.001215202 0.000661506 0.003915677 0.000182991 -0.001976721 0.002443003 -0.001021647 0.000242369 -0.000639168 -0.000434369 -0.000789931 -0.000640387 -0.000992069 0.002087227 0.002047991 -0.003703911 -0.002143098 -0.001376515 0.000325434 -0.003611157 0.001490202 0.001558881 -0.000308140 0.001610487 -0.000451588 0.001727734 0.000694671 -0.001968056 0.003716739 -0.000170202 -0.001587320 -0.006713651 -0.001708900 0.001727919 0.000996527 0.007311651 -0.004927633 0.004647850 -0.002501716 0.000707243 -0.002859261 0.004034970 0.003024685 -0.002763268 0.009598826 0.001985529 -0.000254215 -0.004209797 -0.001020914 0.003404616 -0.003166178 -0.000387602 0.007085568 0.000433732 0.067291129 0.014457637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.816284797103 -654.816365843509 -0.000081046406 -654.816364986735 0.000000856774 -654.816436511791 -0.000071525056 -654.816436110787 0.000000401003 -654.816436753447 -0.000000642659 -654.816436805890 -0.000000052443 -654.816436815595 -0.000000009705 -654.816436818520 -0.000000002925 -654.816436818631 -0.000000000111 -654.816436818624 0.000000000007 -654.816436819 11 6.515854229559e+02 -3.342351751114e+03 1.128703903073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85921 0.95332 0.90932 0.98113 1.22838 1.19836 0.15895 0.45438 0.39152 1.13253 0.85917 0.97441 0.85735 1.30124 1.03304 1.04369 0.45022 0.36373 0.23831 1.13257 0.85912 0.98133 0.85873 1.13275 1.13813 1.08877 0.39604 0.36897 0.23858 1.17434 0.81420 0.72436 0.53660 0.85857 0.85368 0.89639 -0.01921 0.02079 0.12952 1.17431 0.81422 0.72238 0.63340 0.87337 0.87343 0.90676 0.13538 0.10331 0.19166 1.17430 0.81421 0.72169 0.64284 0.85007 0.90591 0.89822 0.06270 0.18723 0.17619 1.17450 0.81401 0.74786 0.55682 0.72401 0.89814 0.90456 -0.02598 0.04691 0.12355 1.17427 0.81418 0.72279 0.64121 0.85558 0.90696 0.90829 0.07011 0.19003 0.17836 1.17427 0.81419 0.72375 0.63211 0.89509 0.85547 0.92083 0.13421 0.09801 0.19537 1.17426 0.81431 0.72373 0.71368 0.88184 0.91502 0.90714 0.16516 0.23040 0.21698 1.17465 0.81398 0.80727 0.24434 0.84245 0.74856 0.84240 0.03629 0.14680 0.06575 1.17422 0.81412 0.72794 0.70304 0.87912 0.89005 0.93800 0.12731 0.14199 0.19535 1.17473 0.81394 0.79935 0.34618 0.77041 0.78590 0.86277 0.10422 0.09109 0.02888 1.17419 0.81432 0.72740 0.70656 0.90956 0.92572 0.90846 0.18730 0.21406 0.18927 0.51564 0.28729 0.51227 0.29440 0.51462 0.27866 0.51422 0.27917 0.51200 0.29246 0.51273 0.25106 0.51121 0.27495 0.51330 0.27393 0.51313 0.25330 0.51087 0.27796 0.51085 0.27277 0.51006 0.28149 0.51089 0.27403 0.50237 0.26116 0.50496 0.21858 0.50600 0.24308 0.49914 0.21855 0.50186 0.26465 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 O 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 -0.267015 -0.253689 -0.194991 0.010767 -0.428227 -0.433356 0.035613 -0.461789 -0.443288 -0.742513 0.277510 -0.591142 0.222528 -0.756832 0.197079 0.193333 0.206723 0.206611 0.195547 0.236209 0.213836 0.212766 0.233575 0.211171 0.216380 0.208458 0.215081 0.236478 0.276466 0.250917 0.282312 0.233485 0.00000 -7.42413272e-01 4.74282726e-01 5.68973530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8870 1.2055 1.4462 2.6656 -78.6847 -81.9027 -96.9457 5.0535 8.0396 -2.2183 7.1597 3.9417 -11.1013 5.0535 8.0396 -2.2183 49.2005 -19.4188 115.0813 15.3098 15.0193 60.6009 -33.8944 -1.0166 29.9408 -11.5944 -4741.4369 -569.4055 -594.5136 -97.1532 431.6975 -134.9567 50.8543 354.5179 31.3454 -874.2375 -1048.2416 -188.0720 -23.2076 88.7663 -27.0698 0 -654.8164368 7.225E-9 1.111E-5 5.3230483,2.9305228,-8.253571,3.7571546,5.9772204,-1.6492749 C01 [X(C11H18O3)] -0.7424133 0.4742827 0.5689735 @ 0.000038198 0.000025070 0.000015234 0.000005657 0.000000119 0.000023020 -0.000003108 0.000008334 0.000006541 0.000001032 -0.000005126 0.000000566 -0.000002709 -0.000011928 0.000001054 0.000000677 -0.000003235 -0.000002982 -0.000012881 -0.000027297 -0.000003838 0.000011790 -0.000000634 -0.000005724 -0.000002235 -0.000007499 0.000012457 0.000007517 -0.000003211 -0.000002803 -0.000037226 0.000014849 -0.000049209 -0.000014554 0.000020210 0.000022220 0.000022304 -0.000014855 -0.000005194 -0.000005632 0.000009774 -0.000004247 0.000001340 -0.000007161 -0.000001430 -0.000003417 -0.000002978 -0.000001351 -0.000003061 -0.000005257 -0.000003887 0.000003722 -0.000004546 0.000002245 0.000003753 -0.000002146 -0.000000672 0.000002921 0.000002906 0.000000114 0.000000256 -0.000004554 -0.000000920 -0.000007875 -0.000001954 -0.000003472 -0.000001698 0.000002299 -0.000000099 -0.000000008 -0.000000500 0.000000354 0.000003650 -0.000008826 -0.000000439 -0.000000160 -0.000006405 -0.000000404 -0.000000700 -0.000009073 -0.000003007 -0.000010561 0.000008866 -0.000003597 0.000002260 0.000001409 -0.000004814 0.000002231 0.000011345 0.000006365 -0.000000803 0.000009174 0.000004107 -0.000000683 0.000012832 0.000003813 180.11589999999995 AuxInfo=1/0/N:10,14,5,6,8,9,12,4,13,7,11,3,2,1/E:(3,4)(5,6)/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000243710 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:10,14,5,6,8,9,12,4,13,7,11,3,2,1/E:(3,4)(5,6)/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19772.inp" -scrdir="/scratch/" chk=000243710-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 000243710 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 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000418 0.000075 0.104551 0.030456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.660877e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.2459522532 176 408 176 54 54 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 0 180.11589999999995 AuxInfo=1/0/N:10,14,5,6,8,9,12,4,13,7,11,3,2,1/E:(3,4)(5,6)/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336587 0.000000 4.023017 4.151808 0.000000 4.336031 5.540248 7.698603 0.000000 3.822670 5.215158 7.635992 1.551154 0.000000 3.858173 4.522989 6.866953 1.550664 2.539580 0.000000 1.510066 2.798960 5.304196 2.981841 2.526957 2.530436 0.000000 2.433106 4.212629 6.301544 2.573394 1.549298 2.980965 1.532899 0.000000 2.488465 3.314759 5.338545 2.570398 2.978363 1.548861 1.538083 2.551113 0.000000 5.828691 6.822386 9.186233 1.543044 2.557601 2.557545 4.406770 3.941843 3.939901 0.000000 1.387048 1.256173 3.428936 5.391925 4.960854 4.606048 2.473167 3.690005 3.195660 6.819041 0.000000 2.395798 2.474284 2.436985 6.675205 6.205738 5.972960 3.809011 4.785369 4.478487 8.160753 1.526376 0.000000 3.485713 3.114394 1.256168 7.422457 7.232468 6.516133 4.766222 5.900818 4.992917 8.890472 2.543013 1.549380 0.000000 4.448558 3.203993 2.443654 8.159932 8.036074 7.052610 5.510897 6.830596 5.635772 9.535049 3.218916 2.608154 1.517577 0.000000 4.449695 5.957107 7.495303 1.112194 2.165330 2.164637 3.345430 2.805067 2.800718 2.169276 5.614566 6.733977 7.398591 8.280589 0.000000 4.190719 5.155494 8.112230 2.179599 1.110776 2.819884 2.814722 2.189463 3.397216 2.770491 5.125720 6.475629 7.553532 8.193933 3.082110 0.000000 4.610111 6.201089 8.394711 2.192382 1.107065 3.504181 3.484652 2.183049 3.982092 2.796495 5.836290 6.967691 8.059155 8.960521 2.499110 1.777967 0.000000 4.660350 5.185719 7.165937 2.192768 3.504780 1.107002 3.488809 3.985591 2.182701 2.797338 5.314012 6.609397 6.932745 7.405783 2.499500 3.830997 4.353420 0.000000 4.221786 4.419185 7.358499 2.180525 2.820218 1.110600 2.815570 3.397307 2.188584 2.773191 4.765251 6.240389 6.837724 7.185887 3.082487 2.645738 3.831570 1.777721 0.000000 2.123063 2.466774 5.809704 3.433661 2.851694 2.839850 1.107607 2.194098 2.179985 4.641887 2.583115 4.054355 5.062622 5.552612 4.067300 2.689880 3.855320 3.839773 2.674165 0.000000 2.609833 4.738568 6.039286 2.856045 2.189708 3.390879 2.160682 1.107459 2.818819 4.276660 3.990154 4.839407 5.854840 6.962769 2.635080 3.104732 2.508132 4.217268 4.075946 3.092331 0.000000 2.681456 4.394805 6.592977 3.533481 2.199352 3.981299 2.174270 1.105764 3.504770 4.750742 3.824339 4.784189 6.095805 7.030417 3.819768 2.515137 2.533355 5.029613 4.217523 2.501923 1.782532 0.000000 2.765577 2.795927 4.943822 3.528217 3.976624 2.195021 2.177945 3.502720 1.104895 4.746234 2.972429 4.249564 4.512575 4.911486 3.814071 4.214719 5.024513 2.529111 2.509275 2.476893 3.819850 4.333200 0.000000 2.664679 3.937560 4.994717 2.848281 3.382836 2.188452 2.163868 2.815353 1.107835 4.270109 3.525635 4.529594 4.910686 5.758664 2.624610 4.071221 4.206934 2.509012 3.103708 3.081989 2.629872 3.817756 1.788186 0.000000 6.416314 7.305523 9.448208 2.200847 3.526214 2.809854 5.043144 4.766082 4.258748 1.106013 7.344947 8.668835 9.234556 9.832496 2.523597 3.796459 3.808700 2.594681 3.115000 5.332679 4.979898 5.673798 4.939672 4.475947 0.000000 6.085941 6.775145 9.579137 2.195544 2.830677 2.829341 4.589631 4.262990 4.261194 1.107326 6.943058 8.371236 9.148462 9.658448 3.099402 2.586502 3.176227 3.174581 2.588018 4.556524 4.834842 4.939662 4.934422 4.829167 1.787024 0.000000 6.401797 7.623392 9.855654 2.201677 2.809921 3.526583 5.042207 4.260751 4.764103 1.106069 7.506130 8.783625 9.603107 10.350381 2.525280 3.111554 2.593750 3.810376 3.798880 5.337055 4.482033 4.943908 5.669529 4.972543 1.787706 1.787425 0.000000 3.135177 2.766563 3.196428 7.419557 6.797514 6.734394 4.460230 5.388222 5.309133 8.865184 2.137220 1.106257 2.170372 2.767020 7.577763 6.933458 7.539442 7.441189 6.865880 4.484165 5.570013 5.194494 5.053725 5.494389 9.442890 8.975717 9.474980 0.000000 2.404842 3.337327 2.552906 6.629103 6.092479 6.145206 3.914882 4.584035 4.654073 8.155376 2.164480 1.099313 2.174249 3.517230 6.544900 6.507778 6.720017 6.801631 6.556377 4.379705 4.426959 4.533259 4.653528 4.504544 8.692391 8.477636 8.666836 1.808750 0.000000 5.241226 4.058818 2.598559 8.687627 8.729588 7.503224 6.233834 7.580868 6.122151 10.032619 4.110990 3.539186 2.163657 1.100550 8.744945 8.936787 9.671366 7.707329 7.686457 6.343070 7.641132 7.887380 5.315871 6.149683 10.220880 10.198552 10.885223 3.817886 4.328586 0.000000 4.160496 2.438678 3.223290 7.598377 7.490894 6.409422 4.991430 6.409880 5.099064 8.896923 2.852253 2.781633 2.164021 1.105111 7.848212 7.533173 8.473936 6.784488 6.406888 4.864695 6.696528 6.635294 4.288469 5.415140 9.202076 8.921546 9.760305 2.914108 3.827067 1.817552 0.000000 5.063383 3.756931 3.088280 8.986418 8.718416 7.933872 6.201237 7.457633 6.519944 10.368704 3.776685 2.947036 2.155986 1.107880 9.146714 8.814710 9.611947 8.365646 8.002388 6.149071 7.631337 7.511468 5.844130 6.691179 10.735174 10.442606 11.155551 2.687745 3.832250 1.797343 1.775981 0.000000 C11H18O3 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 0 180.11589999999995 AuxInfo=1/0/N:10,14,5,6,8,9,12,4,13,7,11,3,2,1/E:(3,4)(5,6)/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7247633 0.2609152 0.2548660 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= 7260 NPrTT= 36394 LenC2= 6546 LenP2D= 21632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.83D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -654.421928484060 -654.544340581761 -0.122412097701 -654.633589630142 -0.089249048381 -654.006776646118 0.626812984024 -654.766667979549 -0.759891333431 -654.798387688931 -0.031719709383 -654.815962912476 -0.017575223545 -654.816246556670 -0.000283644194 -654.816267554410 -0.000020997740 -654.816271795563 -0.000004241153 -654.816364260820 -0.000092465257 -654.816364399773 -0.000000138953 -654.816364381124 0.000000018649 -654.816364410553 -0.000000029429 -654.816364417403 -0.000000006850 -654.816364417566 -0.000000000163 -654.816364417561 0.000000000005 -654.816364417564 -0.000000000003 -654.816364418 18 6.515858033669e+02 -3.342352215511e+03 1.128704095473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095597. 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= 15576 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= 6.65D-15 1.01D-09 XBig12= 1.55D+02 3.65D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.65D-15 1.01D-09 XBig12= 5.15D+01 1.80D+00. 96 vectors produced by pass 2 Test12= 6.65D-15 1.01D-09 XBig12= 6.85D-02 2.61D-02. 96 vectors produced by pass 3 Test12= 6.65D-15 1.01D-09 XBig12= 3.15D-05 6.06D-04. 48 vectors produced by pass 4 Test12= 6.65D-15 1.01D-09 XBig12= 2.04D-09 3.12D-06. 3 vectors produced by pass 5 Test12= 6.65D-15 1.01D-09 XBig12= 1.11D-13 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 435 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.755 3.609 109.475 -0.358 2.031 110.926 206.957 8.640 178.630 -4.011 12.687 230.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1508.500S 2018-01-20T12:24:58.000+01:00 -18.80994 -18.76682 -18.76560 -10.03905 -10.00408 -9.96040 -9.92500 -9.90399 -9.90011 -9.89926 -9.89801 -9.89764 -9.89661 -9.88430 -1.01223 -0.96158 -0.93549 -0.76624 -0.72521 -0.69765 -0.67715 -0.66292 -0.61620 -0.56023 -0.55245 -0.51071 -0.50405 -0.48332 -0.45576 -0.43770 -0.42795 -0.41321 -0.40131 -0.39748 -0.39587 -0.38736 -0.38120 -0.36397 -0.36046 -0.34899 -0.34515 -0.34118 -0.33682 -0.32508 -0.31524 -0.31261 -0.30645 -0.29243 -0.28377 -0.27465 -0.27225 -0.25315 -0.23419 -0.20892 -0.07756 -0.04731 0.04363 0.07772 0.08955 0.09715 0.10394 0.11124 0.11528 0.11876 0.12249 0.12869 0.13315 0.13705 0.14080 0.15068 0.15898 0.16587 0.16694 0.16952 0.17403 0.18119 0.18870 0.19279 0.19526 0.19747 0.20060 0.20933 0.21705 0.22841 0.23086 0.23997 0.25227 0.25733 0.27128 0.27365 0.28129 0.28646 0.30110 0.30839 0.32301 0.33531 0.33960 0.34591 0.35342 0.36012 0.36786 0.37767 0.38844 0.40116 0.40530 0.41303 0.44077 0.44888 0.45910 0.46827 0.47789 0.48149 0.49196 0.50334 0.50736 0.52550 0.53924 0.56262 0.59942 0.63332 0.67971 0.69959 0.71217 0.73880 0.75703 0.77057 0.80667 0.81515 0.83823 0.85277 0.87194 0.88718 0.90043 0.93823 0.94975 0.96084 0.97227 0.98708 1.01876 1.02560 1.03779 1.05025 1.06684 1.06993 1.09087 1.12555 1.13568 1.14039 1.14970 1.17103 1.17866 1.19653 1.22215 1.22728 1.24350 1.32620 1.37345 1.41004 1.46600 1.63395 1.67309 1.77700 22.34305 22.45330 22.47643 22.55284 22.59974 22.60533 22.62103 22.63927 22.65413 22.67453 22.69011 41.50743 41.53258 41.53656 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 O 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 -0.267049 -0.253754 -0.195008 0.010975 -0.428567 -0.433091 0.035790 -0.461509 -0.443560 -0.742449 0.277647 -0.591218 0.222545 -0.756751 0.197033 0.193350 0.206738 0.206577 0.195456 0.236121 0.213767 0.212738 0.233602 0.211187 0.216363 0.208426 0.215057 0.236469 0.276454 0.250908 0.282281 0.233474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.267049 -0.253754 -0.195008 0.208008 -0.028480 -0.031058 0.271911 -0.035004 0.001229 -0.102603 0.277647 -0.078294 0.222545 0.009912 0.00000 7.73071943e-01 3.88168770e-01 -5.92831323e-01 1.61754548e+02 3.60852323e+00 1.09475276e+02 -3.58077674e-01 2.03060460e+00 1.10926141e+02 -27.6261 -8.0104 -0.0006 0.0006 0.0008 9.6204 18.5198 30.2064 50.6511 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 18.4473 27.9844 50.5917 64.8412 68.6173 145.4497 154.6244 176.2109 200.8457 215.9589 239.9751 257.9571 277.3267 340.9945 359.7752 407.3822 428.8886 456.0563 462.7047 478.6829 513.6593 555.6126 616.1003 703.3675 764.7923 787.6020 797.7251 834.6832 854.4322 887.5314 891.9132 921.3433 933.0307 962.4589 972.4477 1010.3280 1016.1723 1026.7906 1031.3441 1058.0249 1089.3901 1099.7904 1112.4417 1155.9446 1181.4453 1184.8034 1220.4364 1226.3904 1243.4503 1251.3274 1275.3471 1297.1129 1298.3775 1303.0811 1314.1800 1336.9931 1343.7747 1349.1008 1366.7210 1373.0119 1388.7357 1433.3064 1447.1292 1454.5343 1459.9981 1465.3525 1469.7488 1475.3661 1478.4168 1480.0081 1612.6345 1647.0430 2947.1776 2961.4669 2966.6241 2971.0912 2980.2627 2990.0066 2992.0927 3011.9454 3018.3299 3029.6114 3036.0912 3056.1751 3061.5297 3064.3924 3065.8577 3068.0312 3125.4297 3127.6315 4.1936 4.5746 3.7906 4.6773 4.7946 1.0449 4.0005 3.8694 1.2046 1.4646 4.7738 2.7465 2.8096 3.7310 2.9173 1.7201 2.8938 2.2871 3.2379 3.8700 3.4255 2.7614 4.0490 5.0713 2.6265 1.4740 3.5166 2.4951 2.5948 1.6688 2.0424 1.4306 2.9915 1.4526 2.3776 1.9812 1.6587 2.2326 2.0386 1.0607 2.2762 2.0352 2.2677 2.2691 2.5362 1.9799 1.4055 1.7639 1.2847 1.3791 1.5009 1.2562 1.3946 1.2572 1.2725 1.4688 1.5901 1.6378 1.5287 1.2638 1.2175 1.0864 1.0600 1.0729 1.0840 1.0913 1.0811 1.0495 1.0599 1.0962 9.6981 7.8706 1.0799 1.0633 1.0440 1.0575 1.0378 1.0618 1.0646 1.0834 1.0624 1.0970 1.0976 1.1022 1.0992 1.0946 1.1018 1.0993 1.1000 1.1008 0.0008 0.0021 0.0057 0.0116 0.0133 0.0130 0.0564 0.0708 0.0286 0.0402 0.1620 0.1077 0.1273 0.2556 0.2225 0.1682 0.3136 0.2803 0.4084 0.5225 0.5325 0.5023 0.9055 1.4782 0.9051 0.5387 1.3185 1.0242 1.1161 0.7745 0.9573 0.7155 1.5344 0.7928 1.3247 1.1915 1.0091 1.3869 1.2776 0.6996 1.5915 1.4504 1.6534 1.7864 2.0858 1.6375 1.2335 1.5631 1.1704 1.2723 1.4383 1.2453 1.3852 1.2578 1.2948 1.5469 1.6917 1.7564 1.6824 1.4038 1.3834 1.3150 1.3079 1.3374 1.3614 1.3807 1.3760 1.3459 1.3649 1.4147 14.8596 12.5796 5.5266 5.4945 5.4134 5.4998 5.4307 5.5929 5.6156 5.7909 5.7024 5.9323 5.9608 6.0654 6.0704 6.0560 6.1020 6.0966 6.3309 6.3445 2.2593 1.8415 2.3773 1.6317 2.3240 0.3072 3.2085 5.9191 0.0628 0.2427 0.9481 4.4270 2.3777 7.6480 0.9993 0.1629 7.1270 0.1803 0.4727 8.7992 5.0097 4.7687 13.4417 2.8010 1.7325 0.4611 7.0832 4.0538 2.5242 9.6832 12.6851 6.2382 22.8242 2.5091 96.0589 36.4637 9.8311 15.4176 1.8504 0.1872 75.6367 184.0951 12.1595 0.5024 312.2947 40.2665 9.8503 39.9947 0.5841 4.0634 113.5791 9.7577 6.1813 8.7722 0.2527 0.6078 0.9939 1.2546 6.0298 82.2726 10.8372 16.2944 32.0376 23.2544 0.7355 11.7258 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