Gaussian 09 GINC-KIMIK2019 CBGUSER 000276066 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:11,9,10,12,14,15,13,6,7,8,16,17,5,1,2,3,4/E:(5,6)(11,12)(16,17)/CRV:11.3,12.3,16.1,17.1/rA:36OOO1O1NCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s9s10;s8;s12;s13;s13;s3s5s14;s4s5s15;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17395.inp" -scrdir="/scratch/" chk=000276066.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 000276066 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 34 8 35 16 17 16 17 36 7 8 9 18 10 19 12 20 11 21 22 11 23 24 25 26 13 27 28 14 15 29 16 30 31 17 32 33 1.4333 0.9902 1.445 0.9757 1.2115 1.2119 1.4266 1.4243 1.0315 1.5618 1.5369 1.5433 1.1133 1.5382 1.1088 1.5347 1.1184 1.5389 1.1014 1.1061 1.5346 1.1106 1.1006 1.1029 1.1043 1.5404 1.1073 1.108 1.537 1.537 1.124 1.5064 1.1127 1.1143 1.5073 1.1119 1.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 7 8 16 16 17 7 7 7 8 8 9 1 1 1 6 6 10 2 2 2 6 6 12 6 6 6 11 11 21 7 7 7 11 11 23 9 9 9 10 10 25 8 8 8 13 13 27 12 12 12 14 14 15 13 13 13 16 16 30 13 13 13 17 17 32 3 3 5 4 4 5 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 34 35 17 36 36 8 9 18 9 18 18 6 10 19 10 19 19 6 12 20 12 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 14 15 29 15 29 29 16 30 31 30 31 31 17 32 33 32 33 33 5 14 14 5 15 15 110.6946 111.4746 125.4999 117.2061 117.2704 112.0783 105.7987 108.0265 112.1101 109.6335 109.0301 112.9222 104.7986 107.7743 107.6546 110.6566 112.9777 109.495 109.3439 101.3163 112.8844 110.9503 112.2072 106.2968 111.6327 110.9427 111.5838 109.7994 106.6371 106.7923 108.6917 111.8237 111.1851 112.229 106.129 106.1594 111.3856 110.7473 111.5316 110.7609 106.3325 111.2825 109.9701 109.9447 109.9154 110.6843 104.8546 111.7431 111.1977 107.7788 109.5114 108.1558 108.3321 113.903 110.3603 110.4835 108.4663 108.8316 104.3365 113.5799 110.9305 110.1869 108.889 108.332 104.4956 118.1673 124.9724 116.8556 118.5026 124.8243 116.6646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 34 34 34 35 35 35 17 17 36 36 16 16 36 36 8 8 8 9 9 9 18 18 18 7 7 7 9 9 9 18 18 18 7 7 7 8 8 8 18 18 18 1 1 1 6 6 6 19 19 19 2 2 2 6 6 6 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 12 12 12 15 15 15 29 29 29 12 12 12 14 14 14 29 29 29 13 13 30 30 31 31 13 13 32 32 33 33 1 1 1 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 8 8 8 16 16 16 16 17 17 17 17 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 10 19 6 12 20 3 14 3 14 4 15 4 15 1 10 19 1 10 19 1 10 19 2 12 20 2 12 20 2 12 20 11 21 22 11 21 22 11 21 22 11 23 24 11 23 24 11 23 24 13 27 28 13 27 28 13 27 28 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 14 15 29 14 15 29 14 15 29 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 3 5 3 5 3 5 4 5 4 5 4 5 -62.4918 -179.3829 60.0401 61.5901 -62.5685 178.8268 -178.408 2.343 -0.2308 -179.4797 177.5085 -3.4938 -0.6677 178.33 15.2853 130.4749 -105.6211 -107.1866 8.003 131.9069 136.1698 -108.6406 15.2634 52.5726 174.6343 -58.4317 171.3829 -66.5554 60.3786 -67.3785 54.6832 -178.3828 -21.9829 -143.87 97.342 -144.4346 93.6783 -25.1096 93.9802 -27.9069 -146.6949 129.5001 9.4609 -107.3719 9.0467 -110.9924 132.1747 -113.4368 126.5241 9.6912 -59.9594 62.0797 177.0428 177.8941 -60.0669 54.8962 51.6294 173.6684 -71.3685 27.8801 149.4701 -92.4118 149.7983 -88.6117 29.5064 -92.1892 29.4007 147.5189 -22.736 -144.2325 97.547 95.6866 -25.8099 -144.0304 -145.6115 92.892 -25.3285 -75.7444 161.5485 42.9526 162.1849 39.4778 -79.1181 46.8284 -75.8787 165.5254 -71.6259 166.0962 51.2254 52.0378 -70.2401 174.8891 169.9014 47.6235 -67.2473 70.8479 -52.1852 -167.4088 -53.1361 -176.1691 68.6073 -170.8895 66.0775 -49.1461 153.2922 -27.5158 -83.3939 95.7981 29.5425 -151.2655 -151.3563 29.7167 -27.2099 153.8631 85.8734 -93.0536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8948 LenP2D= 29386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.56D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00246 0.00309 0.00341 0.00583 0.00658 0.00712 0.01093 0.01114 0.01356 0.01457 0.01645 0.02188 0.02423 0.02661 0.03374 0.03488 0.03629 0.03873 0.04065 0.04177 0.04249 0.04544 0.04578 0.04660 0.04770 0.04826 0.04974 0.05107 0.05257 0.05506 0.05545 0.05777 0.06001 0.06177 0.06359 0.06834 0.06859 0.07142 0.07286 0.07928 0.08527 0.09182 0.09221 0.09682 0.09707 0.10342 0.10902 0.12329 0.12527 0.15118 0.15740 0.16003 0.16520 0.16929 0.17440 0.18398 0.19783 0.20152 0.20755 0.21034 0.23322 0.24049 0.24979 0.25915 0.26212 0.27468 0.27721 0.27824 0.28188 0.28439 0.28638 0.28800 0.29813 0.30580 0.31140 0.31297 0.31812 0.32232 0.32251 0.32291 0.32339 0.32381 0.32555 0.32758 0.32782 0.32892 0.32991 0.33123 0.33367 0.33519 0.33588 0.34706 0.35512 0.40052 0.41242 0.42059 0.42925 0.50309 0.52037 0.89149 0.99160 RFO step: Lambda=-2.55837347D-07. 1 2 3 0.00134431 0.00000147 0.00000000 0.00000116 0.00000062 0.00000062 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 R33 R34 R35 R36 R37 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.77801 1.88626 2.83087 1.87472 2.37809 2.37859 2.67528 2.67266 1.94319 2.98690 2.91091 2.94059 2.10279 2.93023 2.09863 2.91041 2.08393 2.92686 2.08731 2.09499 2.92817 2.08907 2.08497 2.08657 2.09372 2.93354 2.09933 2.09393 2.92909 2.92734 2.09019 2.88112 2.09586 2.08283 2.88166 2.08505 2.09621 1.86089 1.89024 2.23114 2.02558 2.02636 1.96765 1.83263 1.88802 1.98560 1.89355 1.89280 1.97761 1.88081 1.90310 1.85149 1.90407 1.94707 1.92930 1.91945 1.78785 1.98307 1.89850 1.93582 1.80769 1.97435 1.91492 1.96970 1.91520 1.88120 1.85081 1.86359 1.96438 1.92776 1.97513 1.87951 1.80691 1.96856 1.91632 1.96552 1.93197 1.87490 1.98733 1.89538 1.89853 1.90122 1.92342 1.85300 1.96729 1.94648 1.87347 1.89629 1.88441 1.89354 1.97755 1.91447 1.96611 1.87256 1.87324 1.85346 1.97866 1.95733 1.91816 1.87024 1.87150 1.86221 2.09411 2.17029 2.01867 2.09685 2.16918 2.01704 -1.03557 -3.07848 1.08854 1.05139 -1.15231 3.07179 -3.12688 0.03038 -0.00166 -3.12759 3.12462 -0.03222 -0.00060 3.12575 0.32275 2.38276 -1.80082 -1.84812 0.21189 2.31149 2.41664 -1.80653 0.29307 0.88202 3.04969 -1.06808 2.96632 -1.14920 1.01621 -1.20868 0.95899 3.12440 -0.56322 -2.70154 1.48051 -2.72268 1.42219 -0.67895 1.45190 -0.68642 -2.78756 2.34437 0.28830 -1.77042 0.22112 -1.83494 2.38952 -1.85032 2.37680 0.31808 -1.01714 1.10425 3.11371 3.09306 -1.06874 0.94072 0.94800 3.06939 -1.20433 0.70216 2.83169 -1.36121 2.84357 -1.31009 0.78020 -1.34136 0.78816 2.87845 -0.57242 -2.70398 1.48005 1.44041 -0.69115 -2.79030 -2.73411 1.41752 -0.68163 -1.22700 2.91757 0.84572 2.93804 0.79942 -1.27243 0.91173 -1.22689 2.98444 -1.22330 2.96794 0.90748 0.94323 -1.14872 3.07401 2.99356 0.90162 -1.15884 1.23287 -0.88807 -2.95639 -0.94597 -3.06691 1.14795 -2.99048 1.17176 -0.89656 2.65421 -0.50382 -1.51328 1.61188 0.47245 -2.68557 -2.64947 0.50807 -0.48044 2.67711 1.51342 -1.61222 0.00000 -0.00009 0.00003 -0.00003 0.00014 0.00010 -0.00003 0.00000 -0.00002 -0.00009 -0.00005 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00003 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00009 0.00003 0.00003 0.00004 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00006 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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0.00206 0.00198 0.00194 0.00227 0.00219 0.00215 0.00129 0.00114 0.00110 0.00148 0.00132 0.00128 0.00120 0.00105 0.00101 0.00019 0.00014 0.00034 0.00024 0.00019 0.00039 0.00010 0.00005 0.00025 -0.00140 -0.00122 -0.00137 -0.00141 -0.00123 -0.00138 -0.00125 -0.00107 -0.00122 -0.00127 -0.00113 -0.00110 -0.00116 -0.00103 -0.00099 -0.00107 -0.00094 -0.00090 0.00000 0.00004 0.00008 -0.00005 0.00000 0.00003 -0.00002 0.00003 0.00007 -0.00037 -0.00021 -0.00019 -0.00039 -0.00023 -0.00021 -0.00050 -0.00034 -0.00032 -0.00086 0.00015 -0.00098 0.00003 -0.00097 0.00005 -0.00138 0.00069 -0.00150 0.00058 -0.00143 0.00064 -0.00008 -0.00005 0.00012 -0.00002 0.00011 0.00010 -0.00004 -0.00006 -0.00003 0.00004 -0.00006 0.00006 -0.00004 0.00000 0.00000 0.00007 -0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00008 0.00007 0.00001 -0.00009 0.00009 -0.00002 -0.00004 0.00009 -0.00001 0.00004 0.00007 -0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00031 0.00006 -0.00007 0.00004 0.00003 -0.00013 0.00014 0.00023 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0.00025 0.00030 0.00029 -0.00008 -0.00014 0.00000 -0.00005 -0.00011 0.00003 -0.00022 -0.00028 -0.00013 -0.00110 -0.00092 -0.00104 -0.00102 -0.00084 -0.00097 -0.00092 -0.00074 -0.00086 -0.00003 0.00004 -0.00001 -0.00009 -0.00001 -0.00006 -0.00007 0.00000 -0.00005 -0.00034 -0.00031 -0.00027 -0.00031 -0.00027 -0.00024 -0.00024 -0.00020 -0.00017 -0.00057 -0.00039 -0.00041 -0.00054 -0.00036 -0.00038 -0.00063 -0.00045 -0.00047 -0.00121 0.00060 -0.00129 0.00053 -0.00126 0.00056 -0.00167 0.00104 -0.00180 0.00091 -0.00173 0.00098 2.77793 1.88622 2.83099 1.87471 2.37820 2.37870 2.67524 2.67260 1.94316 2.98694 2.91084 2.94065 2.10275 2.93023 2.09863 2.91048 2.08392 2.92691 2.08735 2.09495 2.92816 2.08899 2.08504 2.08658 2.09363 2.93364 2.09931 2.09389 2.92918 2.92732 2.09023 2.88119 2.09583 2.08280 2.88167 2.08503 2.09621 1.86119 1.89030 2.23107 2.02561 2.02639 1.96753 1.83277 1.88825 1.98542 1.89339 1.89294 1.97782 1.88085 1.90309 1.85154 1.90400 1.94685 1.92910 1.91949 1.78779 1.98324 1.89851 1.93583 1.80782 1.97433 1.91499 1.96963 1.91516 1.88112 1.85062 1.86367 1.96435 1.92793 1.97513 1.87950 1.80684 1.96843 1.91644 1.96556 1.93189 1.87501 1.98716 1.89547 1.89857 1.90130 1.92346 1.85293 1.96727 1.94658 1.87335 1.89619 1.88451 1.89360 1.97761 1.91439 1.96610 1.87255 1.87327 1.85348 1.97854 1.95734 1.91816 1.87017 1.87169 1.86222 2.09418 2.17012 2.01880 2.09696 2.16908 2.01699 -1.03410 -3.07720 1.09006 1.05178 -1.15203 3.07208 -3.12526 0.03026 -0.00012 -3.12778 3.12648 -0.03294 0.00135 3.12511 0.32046 2.38066 -1.80319 -1.85021 0.21000 2.30933 2.41423 -1.80875 0.29058 0.88286 3.05055 -1.06708 2.96711 -1.14839 1.01717 -1.20794 0.95975 3.12531 -0.56199 -2.70031 1.48179 -2.72128 1.42358 -0.67750 1.45352 -0.68480 -2.78589 2.34651 0.29030 -1.76844 0.22297 -1.83323 2.39121 -1.84829 2.37869 0.31995 -1.01685 1.10459 3.11404 3.09346 -1.06829 0.94117 0.94825 3.06969 -1.20404 0.70208 2.83155 -1.36121 2.84352 -1.31020 0.78023 -1.34158 0.78789 2.87831 -0.57352 -2.70490 1.47902 1.43939 -0.69199 -2.79126 -2.73503 1.41678 -0.68249 -1.22704 2.91761 0.84571 2.93795 0.79941 -1.27249 0.91165 -1.22689 2.98440 -1.22364 2.96763 0.90721 0.94292 -1.14899 3.07377 2.99332 0.90141 -1.15901 1.23230 -0.88846 -2.95680 -0.94651 -3.06727 1.14757 -2.99112 1.17131 -0.89703 2.65299 -0.50322 -1.51457 1.61241 0.47119 -2.68502 -2.65115 0.50911 -0.48224 2.67802 1.51169 -1.61124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000023 0.008507 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.082127e-07 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 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 34 8 35 16 17 16 17 36 7 8 9 18 10 19 12 20 11 21 22 11 23 24 25 26 13 27 28 14 15 29 16 30 31 17 32 33 1.4701 0.9982 1.498 0.9921 1.2584 1.2587 1.4157 1.4143 1.0283 1.5806 1.5404 1.5561 1.1127 1.5506 1.1105 1.5401 1.1028 1.5488 1.1046 1.1086 1.5495 1.1055 1.1033 1.1042 1.1079 1.5524 1.1109 1.1081 1.55 1.5491 1.1061 1.5246 1.1091 1.1022 1.5249 1.1034 1.1093 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 7 8 16 16 17 7 7 7 8 8 9 1 1 1 6 6 10 2 2 2 6 6 12 6 6 6 11 11 21 7 7 7 11 11 23 9 9 9 10 10 25 8 8 8 13 13 27 12 12 12 14 14 15 13 13 13 16 16 30 13 13 13 17 17 32 3 3 5 4 4 5 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 34 35 17 36 36 8 9 18 9 18 18 6 10 19 10 19 19 6 12 20 12 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 14 15 29 15 29 29 16 30 31 30 31 31 17 32 33 32 33 33 5 14 14 5 15 15 106.6211 108.3026 127.8349 116.0569 116.1021 112.7383 105.0022 108.1756 113.7664 108.4925 108.4497 113.3087 107.7626 109.0396 106.0828 109.0954 111.5589 110.5407 109.9763 102.436 113.6213 108.7762 110.9143 103.573 113.1216 109.717 112.8552 109.733 107.7847 106.0437 106.776 112.5507 110.4526 113.1669 107.6882 103.5284 112.7902 109.7972 112.6158 110.6938 107.4237 113.8659 108.5971 108.7777 108.9319 110.204 106.1691 112.7177 111.5251 107.342 108.6494 107.9689 108.4919 113.3055 109.691 112.6497 107.29 107.3287 106.1955 113.3687 112.1466 109.9025 107.1569 107.2291 106.6968 119.9836 124.3486 115.6612 120.1406 124.2851 115.568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 34 34 34 35 35 35 17 17 36 36 16 16 36 36 8 8 8 9 9 9 18 18 18 7 7 7 9 9 9 18 18 18 7 7 7 8 8 8 18 18 18 1 1 1 6 6 6 19 19 19 2 2 2 6 6 6 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 12 12 12 15 15 15 29 29 29 12 12 12 14 14 14 29 29 29 13 13 30 30 31 31 13 13 32 32 33 1 1 1 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 7 7 7 8 8 8 16 16 16 16 17 17 17 17 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 6 10 19 6 12 20 3 14 3 14 4 15 4 15 1 10 19 1 10 19 1 10 19 2 12 20 2 12 20 2 12 20 11 21 22 11 21 22 11 21 22 11 23 24 11 23 24 11 23 24 13 27 28 13 27 28 13 27 28 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 14 15 29 14 15 29 14 15 29 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 3 5 3 5 3 5 4 5 4 5 4 -59.334 -176.3838 62.3689 60.2401 -66.0227 176.0007 -179.1569 1.7404 -0.0948 -179.1976 179.0274 -1.8458 -0.0343 179.0925 18.4921 136.522 -103.1796 -105.8895 12.1405 132.4389 138.4632 -103.5068 16.7916 50.5362 174.7343 -61.1966 169.9574 -65.8445 58.2246 -69.2522 54.9459 179.0151 -32.27 -154.7868 84.8268 -155.998 81.4852 -38.9012 83.1876 -39.3292 -159.7157 134.3225 16.5185 -101.4377 12.6694 -105.1345 136.9092 -106.0152 136.1808 18.2246 -58.2781 63.2686 178.4024 177.219 -61.2343 53.8995 54.3165 175.8633 -69.003 40.2311 162.244 -77.9915 162.9246 -75.0625 44.702 -76.8545 45.1584 164.9229 -32.7974 -154.9267 84.8008 82.5295 -39.5999 -159.8723 -156.6528 81.2179 -39.0545 -70.302 167.1644 48.4561 168.3372 45.8036 -72.9047 52.238 -70.2956 170.9961 -70.0898 170.0505 51.9949 54.043 -65.8167 176.1277 171.5185 51.6588 -66.3968 70.6382 -50.8827 -169.3887 -54.2003 -175.7212 65.7728 -171.3421 67.137 -51.369 152.0748 -28.8666 -86.7045 92.3542 27.0693 -153.8721 -151.8037 29.1103 -27.5272 153.3868 86.7124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 222.1326999999999 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4.523449 3.093311 3.358351 3.992232 5.853464 6.155720 5.767094 5.031505 0.000000 4.757368 3.440476 3.629116 3.797531 2.875153 2.769106 4.275081 2.167585 2.783373 4.962499 4.318338 1.108059 2.196761 2.779201 2.900785 2.830165 2.949937 3.031143 4.925448 2.575548 2.459946 2.807343 5.264862 5.962232 4.911867 4.705794 1.774124 0.000000 5.009181 2.546794 4.577838 4.582632 3.874762 4.193430 5.188739 2.720660 5.108355 6.456313 6.485490 2.157977 1.106082 2.164195 2.170242 3.493423 3.498127 4.432858 5.569321 2.973141 5.236551 5.033054 6.643535 7.367363 7.275062 6.919832 2.568158 3.081214 0.000000 6.127571 4.454225 2.941087 4.564959 2.991395 5.583727 6.553657 4.133003 5.978153 7.511449 7.430914 3.528882 2.188851 1.109082 2.800151 2.135337 3.353805 6.132128 7.233701 3.761070 6.073317 5.466206 7.387510 8.551627 7.941904 8.098776 4.351672 3.834868 2.442177 0.000000 4.576420 3.512340 2.609291 5.210448 3.350719 4.216358 5.042783 2.892949 4.514195 5.869890 5.872524 2.813664 2.221064 1.102186 3.502571 2.130805 3.963086 4.978053 5.853781 2.212382 4.817135 3.888146 5.660854 6.924802 6.344535 6.647173 3.871706 3.027245 2.578176 1.768270 0.000000 6.889293 4.409149 5.205229 2.607514 3.346595 5.186055 6.572164 4.162151 5.788873 7.673457 7.228458 2.773410 2.214884 3.499936 1.103362 3.958328 2.129652 4.989324 6.844810 4.766847 5.408311 5.958111 8.088649 8.554742 7.978655 7.380810 2.431638 3.210176 2.583572 3.828919 4.386383 0.000000 7.316478 4.915684 4.561576 2.940097 2.988778 6.060239 7.327830 4.744581 6.609963 8.436353 8.122167 3.516475 2.190900 2.802742 1.109268 3.351566 2.134917 6.145044 7.744746 4.988594 6.370680 6.493453 8.642060 9.401057 8.786717 8.477844 3.681250 3.928802 2.451368 2.628738 3.831256 1.775153 0.000000 0.998167 2.023754 6.480662 8.082573 6.897299 2.697191 1.999217 2.493469 3.877213 3.298697 4.311888 3.992695 4.658867 4.981610 6.125964 6.043519 7.024841 3.389005 2.360270 2.377756 4.799015 3.911238 3.343132 3.913043 5.151467 4.899818 4.443828 4.627801 4.312150 5.630036 4.251905 6.335453 6.708274 0.000000 3.372904 0.992062 6.480403 6.438555 5.969820 2.672418 3.187398 2.040022 4.166680 4.689913 5.048700 2.707371 3.367985 4.467612 4.437588 5.597023 5.572287 2.569646 3.087876 2.874182 4.571546 4.579023 5.197390 5.316040 6.076469 5.235654 2.546579 3.692096 2.884347 5.089069 4.327106 4.264240 5.064445 2.653859 0.000000 7.850125 6.513566 2.501823 2.504202 1.028294 6.215041 7.625684 5.426082 5.790933 8.080335 7.248975 4.212427 3.843604 3.416078 3.414673 2.083390 2.082641 6.530752 8.393972 5.364212 5.241585 5.384058 8.121735 9.139299 7.453895 7.718082 4.754605 3.522972 4.897413 3.882144 4.171259 4.168181 3.879569 7.712750 6.875373 0.000000 0.7926428 0.2294751 0.2206477 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8936 LenP2D= 29277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.51D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -822.861907998310 -822.766578954333 0.095329043977 -823.177743530481 -0.411164576148 -823.229269012322 -0.051525481842 -823.285978470609 -0.056709458287 -823.300840945754 -0.014862475145 -823.301773886275 -0.000932940521 -823.301791404087 -0.000017517812 -823.301792848730 -0.000001444643 -823.301801895626 -0.000009046896 -823.301801745402 0.000000150224 -823.301802174093 -0.000000428691 -823.301802439569 -0.000000265476 -823.301802445475 -0.000000005906 -823.301802446371 -0.000000000896 -823.301802446551 -0.000000000180 -823.301802446534 0.000000000017 -823.301802447 17 8.200821350481e+02 -4.494308281581e+03 1.565656891836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.41654360e-01 3.91698518e-01 -1.33476670e+00 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003572756 0.023049711 0.017667018 0.003206780 0.030797239 -0.002989705 0.009052550 -0.018858912 0.069819986 -0.041205727 -0.040652223 -0.043920382 0.009007265 0.015181048 -0.006635345 0.000460205 -0.004233427 0.001269378 0.004601148 0.001293349 -0.003024907 0.000910212 -0.011554068 0.005441706 -0.004805024 -0.005912369 0.002846805 0.007786097 -0.002571454 0.002854156 0.003747544 -0.010763873 0.002377601 -0.000284139 -0.003453528 0.005487339 -0.000598592 0.011026132 -0.005931102 0.009418319 0.014859257 0.001819330 0.001461906 0.013245430 -0.008746808 -0.014892602 0.003805284 -0.052191603 0.026548591 0.022232001 0.040384567 -0.002740105 0.001639811 0.000776236 0.000515250 -0.005236513 -0.002906145 0.000002503 -0.010000239 -0.006983484 -0.001949735 -0.002267107 0.000298596 -0.000440009 0.002350398 0.000673330 -0.003497677 0.001170465 -0.004968696 0.002282450 -0.001004432 -0.001132234 0.000223042 -0.001547761 0.000815729 -0.000415596 -0.000624597 -0.002316996 0.002230673 0.001958922 -0.002586601 0.000177914 0.000618661 0.001461862 -0.002511699 -0.010038413 0.002686422 -0.001118874 -0.003141665 -0.001147754 -0.006790892 -0.003952558 -0.000627897 -0.001678932 -0.003243576 0.004971828 0.000082522 -0.002441544 0.002546062 -0.003955427 -0.000532122 -0.003920757 -0.000584505 -0.004522631 -0.012599068 0.002181809 0.003325301 -0.001568466 0.069819986 0.013801791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.317933901770 -823.317989615682 -0.000055713911 -823.317988267970 0.000001347712 -823.317990215862 -0.000001947892 -823.318048632197 -0.000058416335 -823.318049091105 -0.000000458908 -823.318048973461 0.000000117644 -823.318049120372 -0.000000146911 -823.318049128636 -0.000000008264 -823.318049128791 -0.000000000156 -823.318049128818 -0.000000000027 -823.318049128807 0.000000000011 -823.318049128813 -0.000000000006 -823.318049129 13 8.193867602999e+02 -4.469081032421e+03 1.553377108306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.785302 -18.766675 -18.766321 -18.741649 -14.060111 -10.033312 -10.032900 -9.966470 -9.946192 -9.936953 -9.931114 -9.929188 -9.919106 -9.913130 -9.901053 -9.896608 -9.888353 -0.987551 -0.970859 -0.949374 -0.910550 -0.867458 -0.775091 -0.760165 -0.704196 -0.689282 -0.651054 -0.634796 -0.596267 -0.592752 -0.568897 -0.524214 -0.522448 -0.503653 -0.466920 -0.458046 -0.452210 -0.441214 -0.436432 -0.430839 -0.418266 -0.409426 -0.404714 -0.393842 -0.387172 -0.376614 -0.372227 -0.352986 -0.344126 -0.340498 -0.331049 -0.327027 -0.320228 -0.317139 -0.310729 -0.304229 -0.295830 -0.293368 -0.286248 -0.260977 -0.258639 -0.243179 -0.238389 -0.221924 -0.206732 -0.085111 -0.027674 0.012390 0.055874 0.064431 0.068103 0.074590 0.084119 0.085602 0.093588 0.100037 0.105517 0.116107 0.119336 0.123241 0.125570 0.131048 0.132245 0.146141 0.150426 0.156054 0.158442 0.166097 0.172745 0.174128 0.180269 0.186832 0.191039 0.194503 0.200775 0.202336 0.223117 0.226243 0.228827 0.240983 0.252248 0.264398 0.279235 0.288369 0.289354 0.291266 0.296878 0.305528 0.312797 0.320669 0.329828 0.344535 0.351826 0.353367 0.364278 0.369395 0.385029 0.386893 0.399302 0.407693 0.411085 0.424242 0.427844 0.437014 0.447071 0.448639 0.458819 0.469285 0.475239 0.484257 0.496154 0.499428 0.503141 0.509169 0.526198 0.530298 0.555914 0.567875 0.601616 0.622753 0.632719 0.659309 0.676898 0.709793 0.718804 0.740286 0.759924 0.777908 0.786332 0.794043 0.815759 0.825050 0.866149 0.875564 0.880666 0.887747 0.895770 0.907737 0.914722 0.936983 0.952258 0.968162 0.972075 0.990420 1.006981 1.018065 1.048771 1.055813 1.084725 1.088107 1.091562 1.110926 1.119176 1.135008 1.146035 1.153041 1.180244 1.213076 1.227377 1.263796 1.290697 1.328425 1.353580 1.383893 1.418714 1.448345 1.507581 1.639197 1.672836 1.681704 1.804665 22.348440 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85945 0.94515 0.91579 1.26621 1.00725 1.16617 0.46924 0.26277 0.42353 1.13236 0.85947 0.94325 0.92163 1.32942 1.09910 1.00327 0.54704 0.39741 0.22980 1.13254 0.85914 0.97802 0.85394 1.11142 1.21325 1.04552 0.38992 0.40618 0.22421 1.13254 0.85915 0.97773 0.85392 1.01990 1.10995 1.24071 0.31584 0.31595 0.39206 1.15925 0.83097 0.83740 0.71587 1.08214 1.03569 0.98730 0.35267 0.27346 0.08279 1.17436 0.81399 0.72226 0.58631 0.85957 0.86242 0.89130 -0.01167 0.04987 0.15403 1.17450 0.81405 0.73794 0.58332 0.87980 0.77423 0.86789 0.08648 0.06976 0.12921 1.17448 0.81394 0.73906 0.60203 0.89147 0.75019 0.88791 0.06355 0.06676 0.23857 1.17431 0.81422 0.72411 0.63907 0.88308 0.87314 0.89788 0.13657 0.16755 0.17682 1.17430 0.81422 0.72780 0.61407 0.90193 0.84947 0.91165 0.17647 0.07601 0.20657 1.17431 0.81423 0.72417 0.62854 0.84176 0.88857 0.92164 0.07162 0.13707 0.23048 1.17428 0.81410 0.72130 0.65910 0.86162 0.89599 0.91169 0.04256 0.17480 0.20675 1.17431 0.81412 0.71751 0.59596 0.85301 0.91667 0.84848 -0.02963 0.17116 0.00083 1.17423 0.81417 0.72459 0.66120 0.92834 0.87951 0.88526 0.25005 0.13185 0.07725 1.17424 0.81415 0.72400 0.66817 0.88642 0.88131 0.92222 0.13460 0.12030 0.20457 1.17462 0.81409 0.79765 0.26555 0.75922 0.84571 0.85099 0.15727 0.14522 0.04229 1.17462 0.81407 0.79761 0.26263 0.77027 0.85892 0.82729 0.12634 0.12270 0.09071 0.51595 0.26068 0.52098 0.28531 0.51726 0.20415 0.51601 0.25631 0.51173 0.27313 0.50848 0.25077 0.51549 0.26385 0.51464 0.26034 0.51482 0.28289 0.51208 0.28625 0.51272 0.24687 0.51262 0.23106 0.50589 0.24274 0.50879 0.22847 0.50816 0.23920 0.50605 0.24294 0.47384 0.15422 0.48719 0.17923 0.48212 0.16870 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 33 34 35 36 O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.447905 -0.462745 -0.214154 -0.217757 -0.357544 -0.102423 -0.117166 -0.227959 -0.486739 -0.452479 -0.432389 -0.462194 -0.062425 -0.526447 -0.529978 0.147400 0.154855 0.223364 0.193709 0.278594 0.227681 0.215148 0.240747 0.220663 0.225016 0.202284 0.201663 0.240410 0.256312 0.251367 0.262740 0.252637 0.251010 0.371943 0.333583 0.349181 0.00000 2.60390234e-01 2.81822658e-01 -1.46460761e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6618 0.7163 -3.7227 3.8483 -116.9124 -103.7996 -108.8571 -16.8156 -8.4646 -6.2454 -7.0560 6.0568 0.9992 -16.8156 -8.4646 -6.2454 -11.5802 3.1036 -37.4342 -18.8337 11.2934 12.6510 29.1016 16.2216 13.6403 8.1718 -5326.8046 -953.4373 -933.6983 -239.1693 -203.0393 15.3351 42.8364 86.0804 32.4557 -1028.3623 -1044.1047 -291.1009 -103.6739 -39.0834 -12.0894 0 -823.3180491 2.14E-9 4.909E-5 -5.2459656,4.5030684,0.7428972,-12.5019544,-6.2931933,-4.6432978 C01 [X(C12H19N1O4)] 0.2603902 0.2818227 -1.4646076 @ -0.000078047 0.000059091 -0.000081076 0.000036700 0.000006596 -0.000031053 0.000098370 -0.000026245 0.000125554 -0.000108687 -0.000017603 -0.000050759 0.000014302 -0.000018539 0.000038147 0.000065595 0.000036820 -0.000008993 -0.000094879 -0.000019640 -0.000043712 0.000022489 -0.000029887 0.000034721 -0.000016863 0.000030368 0.000010030 0.000014341 0.000027595 0.000095734 -0.000004694 -0.000076465 -0.000045512 -0.000002093 -0.000044683 -0.000023436 -0.000021796 0.000042852 -0.000001631 0.000045469 -0.000011841 0.000027724 -0.000086114 0.000016975 0.000025000 -0.000225367 0.000064526 -0.000149458 0.000206462 -0.000043882 0.000054367 -0.000020938 0.000008256 0.000010446 0.000006410 -0.000007675 0.000012007 -0.000005601 0.000012213 -0.000004118 -0.000005648 -0.000015451 0.000011707 0.000009974 -0.000000686 -0.000012178 0.000012524 0.000007561 -0.000050161 0.000030197 -0.000006922 -0.000013926 -0.000011872 0.000009439 0.000007251 0.000006044 0.000038558 0.000022531 -0.000000666 -0.000021565 0.000010003 0.000000033 0.000006489 -0.000011216 0.000027510 -0.000005374 -0.000023568 0.000013549 -0.000008595 -0.000000955 0.000012373 -0.000000488 -0.000003608 -0.000010658 -0.000008545 0.000011302 0.000014972 0.000011577 -0.000007924 0.000049863 -0.000042237 0.000049395 -0.000003597 0.000009004 0.000021657 0.000010345 0.000018403 -0.000004294 222.1326999999999 AuxInfo=1/0/N:11,9,10,12,14,15,13,6,7,8,16,17,5,1,2,3,4/E:(5,6)(11,12)(16,17)/CRV:11.3,12.3,16.1,17.1/rA:36OOO1O1NCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s9s10;s8;s12;s13;s13;s3s5s14;s4s5s15;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000276066 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:11,9,10,12,14,15,13,6,7,8,16,17,5,1,2,3,4/E:(5,6)(11,12)(16,17)/CRV:11.3,12.3,16.1,17.1/rA:36OOO1O1NCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s9s10;s8;s12;s13;s13;s3s5s14;s4s5s15;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6728.inp" -scrdir="/scratch/" chk=000276066-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 000276066 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000577 0.000125 0.073514 0.028608 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.085610e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.9990651558 208 484 208 65 65 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 36 36 36 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 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,9,10,12,14,15,13,6,7,8,16,17,5,1,2,3,4/E:(5,6)(11,12)(16,17)/CRV:11.3,12.3,16.1,17.1/rA:36OOO1O1NCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s9s10;s8;s12;s13;s13;s3s5s14;s4s5s15;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.792370 0.000000 6.536697 5.800804 0.000000 8.412830 6.417095 4.632024 0.000000 7.124891 5.599792 2.317007 2.317832 0.000000 2.549151 2.497239 5.651385 6.451363 5.572212 0.000000 1.470060 2.942688 6.710329 7.990113 6.969607 1.580597 0.000000 2.794244 1.498034 4.736256 5.650390 4.621938 1.540385 2.598697 0.000000 3.431137 3.896564 5.237132 6.431321 5.376273 1.556095 2.488586 2.593498 0.000000 2.440555 4.414425 7.090815 8.725997 7.584387 2.502120 1.550612 3.754858 2.433664 0.000000 3.603167 4.858794 6.603644 7.902183 6.895938 2.439579 2.476589 3.819104 1.548830 1.549522 0.000000 4.331394 2.488468 4.148711 4.124519 3.377196 2.577970 3.984602 1.540120 3.182562 4.986269 4.642776 0.000000 5.179023 3.012973 3.718885 3.718032 2.835624 3.970910 5.189775 2.591612 4.583501 6.275941 6.066012 1.552365 0.000000 5.379193 3.827437 2.464388 4.212630 2.489594 4.591437 5.653446 3.219623 4.892746 6.540764 6.365756 2.582798 1.550007 0.000000 6.649432 4.331775 4.209660 2.464165 2.487412 5.135666 6.498236 3.942950 5.616286 7.542164 7.127598 2.564005 1.549079 2.517496 0.000000 6.248567 5.017824 1.258429 3.655720 1.415699 5.134111 6.336575 4.055674 4.982321 6.945386 6.471391 3.197320 2.568443 1.524624 2.952331 0.000000 7.379573 5.415613 3.653915 1.258697 1.414312 5.629330 7.106251 4.655402 5.699413 7.902744 7.227256 3.181516 2.568836 2.954920 1.524910 2.541808 0.000000 3.372575 2.807832 6.355159 6.368916 5.893524 1.112748 2.198579 2.167562 2.180737 3.103237 2.857396 2.774266 4.245422 5.162567 5.175182 5.695580 5.705672 0.000000 2.111766 3.144444 7.651314 8.478604 7.697115 2.209092 1.110547 3.201173 3.316077 2.214330 3.135373 4.498232 5.705805 6.380506 6.928946 7.163943 7.659741 2.311574 0.000000 2.566049 2.042477 4.175616 6.024854 4.589627 2.163887 2.833711 1.102769 2.813370 3.787787 3.991053 2.191033 2.816660 2.877854 4.307074 3.716279 4.916717 3.076004 3.661446 0.000000 4.463730 4.434215 5.150893 5.743238 4.938107 2.234139 3.453147 3.067673 1.104560 3.422624 2.224381 3.121459 4.552090 4.967318 5.311220 4.826313 5.181209 2.443811 4.127989 3.450518 0.000000 3.431796 4.081302 4.438339 6.425221 5.003036 2.194196 2.933403 2.700690 1.108620 2.804914 2.188013 3.298352 4.450235 4.401618 5.579395 4.389741 5.578952 3.078745 3.945706 2.482368 1.788054 0.000000 2.369149 4.726202 6.820304 9.046179 7.648266 3.096944 2.148496 4.040744 2.866408 1.105489 2.195511 5.327549 6.456807 6.465590 7.812863 6.841555 8.136817 3.926891 2.992137 3.760180 3.921626 2.801837 0.000000 3.071012 5.159696 8.193443 9.687682 8.646279 3.379484 2.221243 4.693018 3.406542 1.103321 2.227892 5.939673 7.256192 7.597026 8.502441 8.038267 8.905192 3.746453 2.403918 4.801303 4.291527 3.875989 1.783425 0.000000 4.355270 5.806536 6.724317 8.367692 7.230992 3.426502 3.432790 4.668878 2.223273 2.221728 1.104165 5.402323 6.761703 6.872440 7.794386 6.783078 7.722430 3.910515 4.152807 4.669139 2.706432 2.480636 2.460982 2.747993 0.000000 4.283686 5.252982 7.378202 8.086350 7.379396 2.821245 2.937690 4.322163 2.188339 2.200434 1.107949 5.002357 6.515849 7.023912 7.438768 7.131550 7.542446 2.800826 3.243685 4.725900 2.480213 3.091772 3.095101 2.472134 1.783076 0.000000 4.830989 2.747170 5.121449 4.084461 3.964971 2.824623 4.254490 2.167349 3.583401 5.319905 4.912878 1.110920 2.182434 3.521128 2.688075 4.094644 3.396843 2.562686 4.523450 3.093312 3.358352 3.992233 5.853465 6.155721 5.767095 5.031505 0.000000 4.757368 3.440475 3.629116 3.797530 2.875154 2.769106 4.275082 2.167585 2.783374 4.962499 4.318338 1.108058 2.196760 2.779202 2.900785 2.830165 2.949937 3.031142 4.925448 2.575548 2.459947 2.807344 5.264862 5.962233 4.911867 4.705795 1.774124 0.000000 5.009181 2.546794 4.577838 4.582633 3.874763 4.193429 5.188738 2.720659 5.108355 6.456312 6.485489 2.157977 1.106082 2.164196 2.170242 3.493422 3.498128 4.432858 5.569321 2.973140 5.236551 5.033054 6.643534 7.367363 7.275061 6.919832 2.568158 3.081213 0.000000 6.127571 4.454225 2.941087 4.564960 2.991395 5.583727 6.553657 4.133003 5.978154 7.511449 7.430914 3.528883 2.188851 1.109082 2.800151 2.135337 3.353805 6.132127 7.233701 3.761070 6.073317 5.466206 7.387510 8.551627 7.941904 8.098776 4.351672 3.834868 2.442176 0.000000 4.576420 3.512340 2.609292 5.210448 3.350719 4.216358 5.042783 2.892950 4.514196 5.869890 5.872524 2.813664 2.221064 1.102186 3.502571 2.130805 3.963086 4.978053 5.853781 2.212381 4.817135 3.888146 5.660854 6.924802 6.344535 6.647173 3.871706 3.027246 2.578175 1.768270 0.000000 6.889294 4.409149 5.205229 2.607515 3.346596 5.186055 6.572164 4.162151 5.788874 7.673457 7.228458 2.773411 2.214884 3.499937 1.103362 3.958328 2.129653 4.989324 6.844810 4.766847 5.408311 5.958112 8.088650 8.554742 7.978655 7.380810 2.431638 3.210176 2.583572 3.828919 4.386383 0.000000 7.316478 4.915684 4.561577 2.940097 2.988778 6.060239 7.327830 4.744581 6.609964 8.436353 8.122167 3.516475 2.190899 2.802742 1.109268 3.351566 2.134917 6.145044 7.744746 4.988594 6.370680 6.493453 8.642060 9.401057 8.786717 8.477844 3.681250 3.928801 2.451368 2.628738 3.831255 1.775153 0.000000 0.998167 2.023753 6.480662 8.082572 6.897299 2.697191 1.999217 2.493468 3.877213 3.298697 4.311888 3.992694 4.658867 4.981610 6.125964 6.043518 7.024841 3.389005 2.360271 2.377756 4.799015 3.911239 3.343132 3.913043 5.151466 4.899817 4.443828 4.627800 4.312149 5.630036 4.251905 6.335453 6.708274 0.000000 3.372904 0.992061 6.480403 6.438554 5.969820 2.672418 3.187398 2.040022 4.166680 4.689912 5.048700 2.707370 3.367985 4.467612 4.437588 5.597023 5.572287 2.569645 3.087877 2.874183 4.571546 4.579023 5.197390 5.316040 6.076469 5.235653 2.546579 3.692096 2.884347 5.089069 4.327106 4.264240 5.064445 2.653858 0.000000 7.850125 6.513566 2.501824 2.504202 1.028293 6.215040 7.625684 5.426082 5.790933 8.080335 7.248975 4.212427 3.843603 3.416078 3.414672 2.083390 2.082641 6.530752 8.393972 5.364211 5.241585 5.384057 8.121735 9.139299 7.453894 7.718083 4.754604 3.522972 4.897413 3.882144 4.171258 4.168181 3.879569 7.712750 6.875372 0.000000 C12H19NO4 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 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,9,10,12,14,15,13,6,7,8,16,17,5,1,2,3,4/E:(5,6)(11,12)(16,17)/CRV:11.3,12.3,16.1,17.1/rA:36OOO1O1NCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s9s10;s8;s12;s13;s13;s3s5s14;s4s5s15;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7926427 0.2294751 0.2206477 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= 9870 NPrTT= 49869 LenC2= 8936 LenP2D= 29277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.51D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -822.881918112184 -822.704806808571 0.177111303614 -823.172026478241 -0.467219669670 -823.281786975441 -0.109760497201 -823.298502037365 -0.016715061924 -823.317336974385 -0.018834937019 -823.317857705474 -0.000520731089 -823.317871481911 -0.000013776437 -823.318028576657 -0.000157094747 -823.318024321028 0.000004255629 -823.318029571417 -0.000005250389 -823.318029582867 -0.000000011450 -823.318029621406 -0.000000038539 -823.318029623536 -0.000000002130 -823.318029623953 -0.000000000417 -823.318029624036 -0.000000000084 -823.318029624011 0.000000000025 -823.318029624 17 8.193869962267e+02 -4.469081221053e+03 1.553377130046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812834. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.29D-15 1.00D-09 XBig12= 1.81D+02 7.39D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 2.80D+01 1.32D+00. 108 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 1.20D-01 4.72D-02. 108 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 6.74D-05 7.98D-04. 58 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 1.09D-08 1.10D-05. 3 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 7.10D-13 7.25D-08. 2 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 2.91D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 495 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.108 -2.320 136.494 -12.251 4.685 136.261 212.069 -2.402 234.491 -39.785 21.607 274.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2505.500S 2018-03-19T17:05:43.000+01:00 -18.78530 -18.76668 -18.76632 -18.74164 -14.06012 -10.03331 -10.03291 -9.96647 -9.94620 -9.93695 -9.93111 -9.92918 -9.91910 -9.91312 -9.90104 -9.89660 -9.88836 -0.98755 -0.97086 -0.94937 -0.91054 -0.86747 -0.77509 -0.76017 -0.70420 -0.68928 -0.65105 -0.63480 -0.59627 -0.59275 -0.56890 -0.52421 -0.52245 -0.50365 -0.46692 -0.45804 -0.45221 -0.44122 -0.43643 -0.43083 -0.41826 -0.40943 -0.40471 -0.39384 -0.38717 -0.37662 -0.37223 -0.35298 -0.34412 -0.34049 -0.33105 -0.32703 -0.32023 -0.31713 -0.31073 -0.30423 -0.29583 -0.29337 -0.28625 -0.26097 -0.25864 -0.24318 -0.23839 -0.22193 -0.20673 -0.08511 -0.02767 0.01239 0.05587 0.06444 0.06811 0.07459 0.08412 0.08560 0.09359 0.10005 0.10552 0.11612 0.11934 0.12324 0.12557 0.13106 0.13225 0.14614 0.15043 0.15606 0.15845 0.16610 0.17275 0.17413 0.18026 0.18683 0.19105 0.19450 0.20078 0.20234 0.22312 0.22625 0.22883 0.24098 0.25225 0.26442 0.27924 0.28839 0.28938 0.29127 0.29689 0.30552 0.31280 0.32068 0.32985 0.34452 0.35184 0.35336 0.36428 0.36940 0.38504 0.38691 0.39930 0.40769 0.41109 0.42424 0.42786 0.43700 0.44708 0.44864 0.45884 0.46928 0.47525 0.48426 0.49614 0.49946 0.50314 0.50918 0.52619 0.53030 0.55595 0.56789 0.60160 0.62276 0.63273 0.65931 0.67689 0.70980 0.71881 0.74030 0.75993 0.77789 0.78633 0.79401 0.81576 0.82504 0.86615 0.87556 0.88066 0.88776 0.89576 0.90772 0.91473 0.93697 0.95225 0.96816 0.97208 0.99043 1.00697 1.01807 1.04880 1.05582 1.08472 1.08811 1.09156 1.11093 1.11918 1.13501 1.14604 1.15304 1.18024 1.21308 1.22738 1.26380 1.29068 1.32842 1.35356 1.38389 1.41874 1.44835 1.50759 1.63919 1.67284 1.68170 1.80467 22.34844 22.42920 22.45948 22.52891 22.57323 22.59301 22.62456 22.63893 22.65800 22.67268 22.68012 22.68559 31.45245 41.48877 41.52371 41.53433 41.54916 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 33 34 35 36 O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.447926 -0.462729 -0.214111 -0.217755 -0.357685 -0.102091 -0.117353 -0.228029 -0.486798 -0.452441 -0.432348 -0.462022 -0.062610 -0.526205 -0.529795 0.147324 0.154894 0.223279 0.193760 0.278610 0.227676 0.215113 0.240752 0.220656 0.224999 0.202255 0.201612 0.240364 0.256302 0.251314 0.262682 0.252604 0.250962 0.371943 0.333582 0.349214 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 15 16 17 O O O O N C C C C C C C C C C C C -0.075983 -0.129147 -0.214111 -0.217755 -0.008471 0.121188 0.076407 0.050582 -0.044009 0.008967 -0.005093 -0.020046 0.193692 -0.012209 -0.026229 0.147324 0.154894 0.00000 -2.87301049e-01 -1.05787613e+00 -1.04425489e+00 1.52107934e+02 -2.31991555e+00 1.36494277e+02 -1.22513560e+01 4.68505859e+00 1.36260791e+02 -14.8624 -6.6025 -2.8246 -0.0005 -0.0005 -0.0003 20.2396 34.0039 47.1460 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 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|A|A|A|A|A|A|A|A|A|A|A|A 16.5088 33.5201 47.0790 55.0660 87.5380 112.9155 131.6109 152.6489 188.8020 215.4190 238.6708 303.0008 319.6116 335.3310 354.6969 386.3906 401.0123 421.3656 443.5165 476.8145 505.8617 515.3436 527.2929 547.5735 580.1296 594.7095 640.2937 671.7369 681.5129 779.6008 793.8752 811.9754 839.3997 844.0408 869.2617 871.9631 895.5300 907.0665 913.6570 930.5144 941.9331 981.2086 998.3224 1016.5374 1047.3119 1054.3268 1074.3935 1082.8499 1102.5211 1118.2840 1134.8229 1144.8373 1157.1156 1171.8010 1207.9088 1217.7003 1222.4408 1251.2597 1253.0624 1269.7977 1280.0189 1286.3632 1293.2205 1302.1114 1309.0019 1312.3234 1321.9994 1328.4090 1338.7743 1342.1223 1360.3248 1366.0076 1369.2667 1371.4887 1384.9991 1438.4278 1450.4000 1455.1641 1463.5635 1470.1235 1479.9185 1639.2376 1643.1414 2935.5640 2960.2097 2962.8918 2984.1823 2984.6465 2989.1453 2989.4897 3013.4613 3016.5419 3033.8026 3055.9419 3062.9416 3065.2847 3073.8070 3083.6682 3084.4385 3441.8768 3480.5050 3543.1440 4.8656 5.9440 4.3333 3.7942 5.1167 5.5894 3.2839 5.7219 2.6954 2.8955 3.7491 2.3844 2.5516 2.4652 2.8830 1.9011 2.9557 3.0012 3.3037 3.6370 4.4190 4.6789 2.6027 2.2061 3.4875 3.2555 1.7567 2.8962 1.4832 3.3303 1.6661 1.9880 1.9483 2.6628 2.4903 2.6848 2.2516 2.1137 2.1490 2.0527 2.6403 2.1023 3.1689 1.4845 2.2960 2.3570 2.0656 2.0529 2.6301 1.6248 1.5214 1.3344 1.3823 1.4429 1.3997 1.4423 1.3722 1.8638 1.1359 1.7197 1.6826 1.2517 1.4205 1.3777 1.5185 1.7723 1.6918 1.4977 1.3721 1.4807 1.4429 1.2450 1.4498 1.8317 1.4912 1.0818 1.0803 1.0868 1.0878 1.0805 1.1002 11.4553 5.4102 1.0829 1.0686 1.0807 1.0632 1.0662 1.0640 1.0679 1.0625 1.0899 1.0903 1.0979 1.0960 1.0935 1.0944 1.0933 1.1035 1.0651 1.0760 1.0658 0.0008 0.0039 0.0057 0.0068 0.0231 0.0420 0.0335 0.0786 0.0566 0.0792 0.1258 0.1290 0.1536 0.1633 0.2137 0.1672 0.2800 0.3139 0.3829 0.4872 0.6662 0.7321 0.4264 0.3897 0.6915 0.6784 0.4243 0.7700 0.4059 1.1925 0.6187 0.7722 0.8088 1.1177 1.1087 1.2027 1.0639 1.0246 1.0570 1.0472 1.3802 1.1925 1.8608 0.9038 1.4838 1.5437 1.4048 1.4183 1.8836 1.1972 1.1544 1.0304 1.0905 1.1673 1.2033 1.2601 1.2081 1.7192 1.0508 1.6337 1.6243 1.2204 1.3997 1.3763 1.5330 1.7983 1.7421 1.5572 1.4490 1.5714 1.5731 1.3687 1.6016 2.0300 1.6853 1.3188 1.3389 1.3559 1.3729 1.3758 1.4197 18.1360 8.6062 5.4982 5.5171 5.5899 5.5783 5.5961 5.6013 5.6232 5.6849 5.8433 5.9126 6.0412 6.0579 6.0536 6.0925 6.1253 6.1854 7.4341 7.6796 7.8836 1.9622 0.4300 3.2771 0.4936 8.6867 2.6351 2.1389 5.4252 3.7427 1.8427 0.8145 2.8077 1.3391 9.6940 27.2376 72.9512 9.6961 10.6871 23.5415 1.0693 2.7940 11.9726 3.5873 5.8731 26.6501 11.7102 73.2392 48.2739 142.2836 6.1304 58.0851 72.2547 1.9245 5.2781 7.5111 9.4515 42.3638 2.5406 8.3540 3.8004 7.8118 23.3115 30.0284 6.8202 6.4173 18.3467 6.8715 13.5509 17.9642 21.7815 8.2439 109.7731 16.1622 0.6212 23.6391 24.8889 2.5373 45.1438 31.7317 46.5506 96.0912 0.1415 0.3416 31.5939 7.5009 41.4668 14.6571 11.4333 19.9764 14.4919 16.8908 26.6812 6.8453 18.3825 21.4780 11.0446 18.9637 6.0865 10.9653 9.5882 7.0145 113.6774 448.2081 10.4740 9.8431 86.7044 32.0782 10.5052 48.6829 3.4404 24.1353 4.9480 25.7818 30.2988 17.1998 37.0073 14.7987 13.2639 47.7839 54.5112 35.1299 5.2176 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 0.16 0.13 0.02 0.03 0.15 -0.05 -0.16 0.11 -0.05 0.17 0.01 -0.05 0.00 0.06 -0.01 -0.05 -0.02 0.02 0.03 0.08 0.02 0.02 0.02 0.01 -0.05 -0.19 0.04 0.04 -0.02 0.00 -0.06 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