Gaussian 09 GINC-KIMIK2025 CBGUSER 000243209 EM64L-G09RevD.01 21-Jan-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:17,13,16,15,14,12,9,10,11,6,8,7,5,3,4,1,2/E:(8,9)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:36OOO1O1NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s5;s1s2s6;s6;s1s7;s2s7;s6;s7;s9;s12;s14s15;s13;s6;s8;s10;s10;s11;s11;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11048.inp" -scrdir="/scratch/" chk=000243209.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 000243209 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 6 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 17 8 10 8 11 5 5 7 8 9 12 18 10 11 13 19 14 24 25 20 21 22 23 15 26 27 17 28 29 16 30 31 16 32 33 34 35 36 1.4391 1.4311 1.4369 1.4326 1.2167 1.2155 1.5466 1.5373 1.5384 1.5405 1.1211 1.5484 1.5445 1.5453 1.1044 1.5357 1.1059 1.1081 1.1131 1.1042 1.1039 1.1129 1.4994 1.1111 1.1096 1.5231 1.1126 1.1099 1.5005 1.1083 1.1116 1.3369 1.089 1.0889 1.1005 1.0962 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 3 3 4 8 8 8 9 9 12 5 5 5 10 10 11 1 1 1 2 2 6 6 6 6 14 14 24 1 1 1 7 7 20 2 2 2 7 7 22 6 6 6 15 15 26 7 7 7 17 17 28 9 9 9 16 16 30 12 12 16 14 14 15 13 13 13 34 34 35 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 16 16 16 17 17 17 17 17 17 10 11 4 7 7 9 12 18 12 18 18 10 11 13 11 13 13 2 6 19 6 19 19 14 24 25 24 25 25 7 20 21 20 21 21 7 22 23 22 23 23 15 26 27 26 27 27 17 28 29 28 29 29 16 30 31 30 31 31 16 32 32 15 33 33 34 35 36 35 36 36 114.3753 114.6474 125.3817 116.8948 117.6134 110.1407 110.0235 107.8715 110.9237 108.9751 108.8359 109.2005 109.9832 106.3785 109.8147 109.8088 111.5787 107.3717 105.7317 110.3143 105.8359 110.4523 116.6328 110.1558 110.2684 109.7579 109.7416 110.3123 106.5433 111.955 102.0588 109.3805 112.049 110.9401 110.1164 112.0955 109.4694 101.8802 110.756 112.0157 110.2966 111.8819 109.0168 110.7205 110.5121 108.789 105.7452 113.9293 109.1923 108.9533 109.6653 109.4311 105.3106 112.6842 109.5707 109.8083 110.1094 108.6399 105.7928 123.5011 114.7658 121.7289 123.4283 114.9209 121.6418 112.4769 112.4005 110.9036 106.9229 106.7323 107.0614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 11 11 11 8 8 8 3 3 3 4 4 4 9 9 9 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 9 9 9 18 18 18 5 5 5 11 11 11 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 10 10 10 11 11 11 6 6 6 24 24 24 25 25 25 6 6 26 26 27 27 7 7 7 28 28 28 29 29 29 9 9 30 30 31 31 12 12 32 32 1 1 1 1 1 1 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 8 8 8 10 10 10 8 8 8 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 16 2 6 19 7 20 21 1 6 19 7 22 23 10 11 13 10 11 13 1 2 19 1 2 19 1 2 19 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 17 28 29 17 28 29 17 28 29 16 30 31 16 30 31 16 30 31 16 32 16 32 16 32 34 35 36 34 35 36 34 35 36 15 33 15 33 15 33 14 33 14 33 61.341 173.9955 -59.0715 -55.421 -175.4211 67.9658 -60.9922 -173.576 59.3328 54.7784 -68.5332 174.7012 -33.9566 -154.5257 84.4923 149.6493 29.0801 -91.9019 62.867 176.5906 -60.1406 -174.5504 -60.8268 62.442 -55.959 57.7647 -178.9666 -177.6111 61.1163 -55.9593 60.3376 -60.9349 -178.0106 -59.4626 179.2648 62.1892 -167.6446 69.8192 -46.1094 -45.525 -168.0612 76.0102 74.3583 -48.1778 -164.1065 -76.1583 37.8139 161.3385 44.5139 158.4861 -77.9893 167.5586 -78.4692 45.0554 76.0727 -161.3427 -37.7439 -44.1253 78.4593 -157.942 -166.1214 -43.5367 80.062 66.8272 -56.1497 -170.6788 -175.125 61.8981 -52.631 -53.1256 -176.1025 69.3684 -44.3623 -167.3244 76.8864 77.2241 -45.738 -161.5272 -165.6841 71.3538 -44.4353 16.625 -164.1134 138.305 -42.4334 -106.0165 73.2451 -50.3753 70.3726 -169.8174 72.3432 -166.9089 -47.0989 -172.6068 -51.8589 67.9511 15.8221 -165.2527 138.4827 -42.5921 -106.0894 72.8358 -1.5115 179.6335 179.2768 0.4218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8903 LenP2D= 29109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.58D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00273 0.00317 0.00341 0.00481 0.00511 0.00561 0.01175 0.01238 0.01355 0.01801 0.01938 0.02959 0.03046 0.03408 0.03698 0.03748 0.03853 0.04175 0.04707 0.04750 0.04849 0.04899 0.05277 0.05367 0.05401 0.05614 0.05675 0.05751 0.05842 0.05936 0.06009 0.06152 0.06296 0.07667 0.07904 0.08118 0.08810 0.09361 0.09377 0.09668 0.09958 0.10226 0.11579 0.11637 0.11841 0.12157 0.12472 0.13009 0.14832 0.15589 0.15647 0.15953 0.16001 0.16020 0.16033 0.16446 0.17598 0.19486 0.20028 0.21733 0.21982 0.23258 0.25200 0.25913 0.26459 0.27208 0.27534 0.27687 0.27892 0.28194 0.29252 0.30014 0.31429 0.31537 0.32004 0.32170 0.32318 0.32370 0.32430 0.32437 0.32594 0.32651 0.32719 0.32781 0.32995 0.33058 0.33224 0.33242 0.33546 0.33911 0.34008 0.34443 0.34940 0.34986 0.37796 0.38342 0.38753 0.41313 0.55562 0.75459 0.91010 RFO step: Lambda=-7.69725511D-07. 1 2 3 0.00151095 0.00000209 0.00000000 0.00000190 0.00000073 0.00000073 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 2.77190 2.76802 2.76750 2.77373 2.42982 2.42257 2.95735 2.88401 2.92819 2.93003 2.09356 2.92937 2.91918 2.94117 2.11831 2.92244 2.09727 2.08638 2.07802 2.10297 2.10336 2.07488 2.86887 2.08966 2.10307 2.91743 2.09136 2.09306 2.86963 2.09457 2.09914 2.56864 2.07687 2.07694 2.08618 2.08705 2.08661 1.93350 1.94773 2.17404 2.03423 2.07256 1.94498 1.93416 1.86196 1.92980 1.89328 1.89738 1.89074 1.91539 1.85210 1.91532 1.92029 1.96771 1.91783 1.89927 1.89071 1.89476 1.89509 1.96605 1.92942 1.90378 1.91950 1.90498 1.92879 1.87637 1.96115 1.85266 1.92274 1.93170 1.87666 1.91939 1.96233 1.92302 1.83767 1.87493 1.94760 1.91878 1.95394 1.91085 1.91861 1.92314 1.91153 1.84252 2.01376 1.88126 1.86752 1.91687 1.91209 1.86628 1.95505 1.91677 1.91791 1.91416 1.91208 1.84464 2.15782 2.03797 2.08734 2.14767 2.04864 2.08687 1.95317 1.95578 1.91375 1.88301 1.87846 1.87643 1.08895 -3.12177 -0.97881 -0.98859 -3.10236 1.10347 -1.07703 3.13092 0.98803 0.96029 -1.13055 3.08446 -0.76089 -2.85175 1.30058 2.45102 0.36016 -1.77070 1.03920 3.12609 -1.05773 -3.08706 -1.00017 1.09919 -1.02442 1.06246 -3.12135 -3.04487 1.14359 -0.91022 1.07892 -1.01581 -3.06962 -1.00015 -3.09488 1.13450 -2.94046 1.20472 -0.81179 -0.77484 -2.91285 1.35383 1.30174 -0.83626 -2.85278 -1.24539 0.82240 2.91917 0.84552 2.91331 -1.27311 3.02028 -1.19512 0.90165 1.24887 -2.91577 -0.81145 -0.82692 1.29162 -2.88724 -2.97395 -0.85541 1.24891 1.06280 -1.08618 -3.08811 3.10457 0.95559 -1.04634 -1.03436 3.09984 1.09791 -0.79801 -2.92950 1.33162 1.29600 -0.83549 -2.85756 -2.92720 1.22449 -0.79757 0.23369 -2.89655 2.36468 -0.76556 -1.89903 1.25392 -1.04242 1.07544 -3.12552 1.08758 -3.07775 -0.99552 3.13253 -1.03280 1.04943 0.25621 -2.88453 2.38919 -0.75155 -1.87675 1.26569 0.03363 -3.10883 -3.11963 0.02110 0.00000 -0.00016 -0.00005 -0.00009 0.00036 0.00002 0.00012 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00010 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00027 -0.00021 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00008 0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00006 0.00003 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00006 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00006 0.00004 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00005 -0.00002 -0.00006 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00022 -0.00001 -0.00017 -0.00025 0.00008 -0.00005 0.00025 0.00012 0.00014 0.00001 -0.00196 -0.00203 -0.00193 -0.00218 -0.00224 -0.00214 -0.00204 -0.00210 -0.00200 0.00032 0.00037 0.00052 0.00057 0.00054 0.00059 -0.00033 -0.00039 -0.00020 -0.00026 0.00013 -0.00041 -0.00013 -0.00019 0.00037 -0.00017 0.00011 0.00025 -0.00009 -0.00005 0.00000 0.00011 -0.00016 0.00035 0.00006 -0.00005 0.00000 -0.00001 -0.00005 0.00002 -0.00003 0.00008 0.00008 -0.00007 0.00006 0.00002 0.00004 -0.00007 0.00012 -0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 0.00003 0.00033 0.00017 -0.00023 0.00077 -0.00056 -0.00006 -0.00005 -0.00019 0.00013 -0.00002 0.00018 0.00086 -0.00066 -0.00005 0.00028 0.00012 -0.00051 0.00064 -0.00023 -0.00019 0.00003 0.00000 -0.00021 0.00004 -0.00001 -0.00005 0.00011 -0.00010 0.00001 0.00013 0.00012 0.00010 -0.00051 0.00005 0.00011 -0.00011 0.00013 0.00033 0.00022 -0.00063 0.00007 0.00012 0.00010 -0.00007 0.00011 -0.00028 0.00002 0.00014 0.00008 -0.00042 -0.00020 0.00035 0.00003 0.00012 0.00005 -0.00012 0.00007 -0.00018 0.00005 -0.00006 -0.00002 0.00007 -0.00006 0.00001 0.00005 -0.00024 0.00016 -0.00008 -0.00005 0.00015 0.00007 -0.00125 -0.00098 -0.00150 0.00114 0.00161 0.00136 0.00083 0.00073 0.00097 -0.00027 -0.00057 -0.00089 -0.00344 -0.00392 -0.00290 -0.00306 -0.00354 -0.00252 -0.00134 -0.00069 -0.00081 -0.00125 -0.00060 -0.00072 -0.00116 -0.00052 -0.00064 -0.00035 -0.00051 -0.00048 -0.00034 -0.00050 -0.00047 -0.00063 -0.00079 -0.00076 0.00022 -0.00006 -0.00011 0.00021 -0.00008 -0.00012 0.00037 0.00009 0.00004 -0.00009 -0.00020 -0.00033 -0.00020 -0.00031 -0.00045 -0.00058 -0.00069 -0.00082 0.00068 0.00092 0.00076 -0.00014 0.00009 -0.00006 -0.00014 0.00009 -0.00006 -0.00283 -0.00274 -0.00260 -0.00179 -0.00169 -0.00156 -0.00170 -0.00160 -0.00147 0.00007 -0.00014 -0.00016 0.00015 -0.00006 -0.00008 0.00017 -0.00004 -0.00006 0.00009 -0.00003 0.00038 0.00025 0.00030 0.00018 -0.00151 -0.00164 -0.00150 -0.00146 -0.00158 -0.00144 -0.00133 -0.00146 -0.00132 0.00028 0.00031 0.00048 0.00051 0.00048 0.00051 -0.00038 -0.00040 -0.00025 -0.00028 2.77203 2.76761 2.76737 2.77355 2.43019 2.42240 2.95745 2.88425 2.92810 2.92998 2.09356 2.92948 2.91902 2.94152 2.11837 2.92239 2.09727 2.08637 2.07797 2.10299 2.10332 2.07496 2.86894 2.08960 2.10312 2.91745 2.09140 2.09299 2.86975 2.09453 2.09917 2.56867 2.07690 2.07696 2.08620 2.08705 2.08664 1.93382 1.94790 2.17380 2.03500 2.07200 1.94492 1.93411 1.86177 1.92993 1.89326 1.89756 1.89159 1.91473 1.85205 1.91560 1.92040 1.96720 1.91847 1.89903 1.89052 1.89479 1.89508 1.96584 1.92946 1.90377 1.91945 1.90510 1.92870 1.87637 1.96129 1.85278 1.92284 1.93119 1.87671 1.91950 1.96223 1.92314 1.83800 1.87515 1.94697 1.91884 1.95406 1.91095 1.91854 1.92324 1.91124 1.84255 2.01390 1.88134 1.86711 1.91668 1.91244 1.86631 1.95517 1.91682 1.91779 1.91424 1.91190 1.84469 2.15776 2.03795 2.08742 2.14761 2.04865 2.08693 1.95293 1.95594 1.91367 1.88296 1.87861 1.87651 1.08770 -3.12275 -0.98031 -0.98746 -3.10075 1.10483 -1.07620 3.13165 0.98900 0.96002 -1.13112 3.08357 -0.76433 -2.85567 1.29769 2.44796 0.35662 -1.77321 1.03786 3.12540 -1.05854 -3.08830 -1.00077 1.09848 -1.02559 1.06195 -3.12199 -3.04522 1.14308 -0.91070 1.07858 -1.01631 -3.07009 -1.00078 -3.09566 1.13374 -2.94024 1.20466 -0.81190 -0.77464 -2.91293 1.35370 1.30212 -0.83618 -2.85273 -1.24548 0.82220 2.91883 0.84531 2.91300 -1.27356 3.01970 -1.19580 0.90083 1.24955 -2.91486 -0.81069 -0.82707 1.29172 -2.88730 -2.97409 -0.85531 1.24885 1.05996 -1.08892 -3.09071 3.10278 0.95390 -1.04790 -1.03606 3.09824 1.09645 -0.79794 -2.92964 1.33146 1.29615 -0.83555 -2.85764 -2.92703 1.22445 -0.79763 0.23378 -2.89658 2.36506 -0.76530 -1.89873 1.25409 -1.04393 1.07381 -3.12702 1.08612 -3.07933 -0.99697 3.13120 -1.03425 1.04811 0.25649 -2.88422 2.38967 -0.75105 -1.87627 1.26620 0.03325 -3.10924 -3.11987 0.02082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000044 0.009376 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069999e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 17 8 10 8 11 5 5 7 8 9 12 18 10 11 13 19 14 24 25 20 21 22 23 15 26 27 17 28 29 16 30 31 16 32 33 34 35 36 1.4668 1.4648 1.4645 1.4678 1.2858 1.282 1.565 1.5262 1.5495 1.5505 1.1079 1.5502 1.5448 1.5564 1.121 1.5465 1.1098 1.1041 1.0996 1.1128 1.113 1.098 1.5181 1.1058 1.1129 1.5438 1.1067 1.1076 1.5185 1.1084 1.1108 1.3593 1.099 1.0991 1.104 1.1044 1.1042 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 3 3 4 8 8 8 9 9 12 5 5 5 10 10 11 1 1 1 2 2 6 6 6 6 14 14 24 1 1 1 7 7 20 2 2 2 7 7 22 6 6 6 15 15 26 7 7 7 17 17 28 9 9 9 16 16 30 12 12 16 14 14 15 13 13 13 34 34 35 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 16 16 16 17 17 17 17 17 17 10 11 4 7 7 9 12 18 12 18 18 10 11 13 11 13 13 2 6 19 6 19 19 14 24 25 24 25 25 7 20 21 20 21 21 7 22 23 22 23 23 15 26 27 26 27 27 17 28 29 28 29 29 16 30 31 30 31 31 16 32 32 15 33 33 34 35 36 35 36 36 110.7811 111.597 124.5632 116.5528 118.7491 111.439 110.8191 106.6824 110.5692 108.4769 108.7117 108.3311 109.7435 106.1173 109.7395 110.0242 112.7416 109.8836 108.8201 108.3294 108.5618 108.5804 112.6466 110.5477 109.0787 109.9793 109.1476 110.5118 107.5078 112.3657 106.1496 110.1651 110.6783 107.5245 109.973 112.4335 110.1808 105.2909 107.4257 111.5893 109.9378 111.9527 109.4835 109.9284 110.1878 109.5224 105.5689 115.3799 107.7881 107.0013 109.8288 109.5545 106.9302 112.0161 109.823 109.8881 109.6735 109.5541 105.6901 123.6339 116.7671 119.5958 123.0526 117.3784 119.5689 111.9085 112.0577 109.6499 107.8884 107.6279 107.5117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 8 8 8 11 11 11 8 8 8 3 3 3 4 4 4 9 9 9 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 9 9 9 18 18 18 5 5 5 11 11 11 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 10 10 10 11 11 11 6 6 6 24 24 24 25 25 25 6 6 26 26 27 27 7 7 7 28 28 28 29 29 29 9 9 30 30 31 31 12 12 32 1 1 1 1 1 1 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 8 8 8 10 10 10 8 8 8 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 2 6 19 7 20 21 1 6 19 7 22 23 10 11 13 10 11 13 1 2 19 1 2 19 1 2 19 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 17 28 29 17 28 29 17 28 29 16 30 31 16 30 31 16 30 31 16 32 16 32 16 32 34 35 36 34 35 36 34 35 36 15 33 15 33 15 33 14 33 14 62.3923 -178.864 -56.0819 -56.6421 -177.752 63.2241 -61.7091 179.3884 56.6101 55.0206 -64.7758 176.7265 -43.5957 -163.3932 74.5178 140.433 20.6355 -101.4535 59.5419 179.1117 -60.6034 -176.8755 -57.3057 62.9792 -58.6951 60.8747 -178.8404 -174.4581 65.5228 -52.1518 61.8175 -58.2016 -175.8762 -57.3043 -177.3234 65.002 -168.4761 69.0253 -46.5124 -44.3953 -166.8939 77.5685 74.5842 -47.9143 -163.452 -71.3555 47.1202 167.2559 48.4445 166.9202 -72.9441 173.0492 -68.4751 51.6606 71.5549 -167.0616 -46.4929 -47.379 74.0045 -165.4269 -170.3948 -49.0113 71.5574 60.8939 -62.2336 -176.9357 177.8786 54.7511 -59.9511 -59.2646 177.6079 62.9058 -45.7226 -167.848 76.2963 74.2551 -47.8702 -163.726 -167.7164 70.1582 -45.6976 13.3894 -165.9599 135.4861 -43.8632 -108.8066 71.8441 -59.726 61.6182 -179.0792 62.3138 -176.3419 -57.0393 179.4809 -59.1749 60.1278 14.6796 -165.2716 136.8903 -43.0609 -107.53 72.5188 1.9268 -178.1231 -178.7414 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:17,13,16,15,14,12,9,10,11,6,8,7,5,3,4,1,2/E:(8,9)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:36OOO1O1NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s5;s1s2s6;s6;s1s7;s2s7;s6;s7;s9;s12;s14s15;s13;s6;s8;s10;s10;s11;s11;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317460 0.000000 3.335508 4.031244 0.000000 3.973552 3.302882 2.161106 0.000000 3.112268 3.125316 1.216714 1.215473 0.000000 2.373595 2.373505 5.200635 5.131888 4.741095 0.000000 2.470313 2.470259 2.361092 2.368949 1.546585 4.251149 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4.010791 4.265029 3.452595 5.843851 2.158067 4.317909 6.565182 2.740688 2.813296 6.574623 1.107601 8.071641 8.046031 8.641058 2.180566 6.242558 4.036538 3.212724 2.407286 2.486753 3.343967 6.512169 6.325904 6.563295 6.283695 1.779179 0.000000 5.000011 5.907802 8.118575 8.315974 7.858989 3.497552 7.406756 4.716687 2.186949 6.346326 7.132274 3.944724 8.754479 1.108398 3.325118 2.160513 9.972259 3.800437 4.938385 6.744673 6.470248 7.316302 7.950603 2.438722 2.599448 4.925706 4.371346 9.055082 8.700841 0.000000 4.414991 5.222159 7.100040 7.193657 6.878084 2.927535 6.750996 4.264517 2.189594 5.867704 6.534427 3.626756 8.222574 1.110817 3.168256 2.160795 9.328312 2.694179 4.873163 6.197769 6.288961 6.977183 7.222565 3.087011 2.448136 4.337309 4.431983 8.501497 8.388779 1.768726 0.000000 5.951300 5.010125 8.699797 7.755634 7.880329 3.534299 7.428213 4.757853 3.963760 7.162428 6.368869 2.239526 8.799298 3.524171 1.099033 2.128628 9.499187 3.828659 5.000661 8.000603 7.335982 6.517007 6.729426 4.098233 5.031937 2.511206 2.666443 9.528108 8.772764 4.214132 4.107102 0.000000 6.214653 6.188045 9.139924 8.721929 8.622686 3.973049 8.282843 5.459841 3.534659 7.614856 7.601475 3.528178 9.730176 2.246985 2.128371 1.099069 10.686915 4.099178 5.789768 8.215664 7.834054 7.837670 8.166102 3.830648 4.399927 4.213690 4.118971 10.241408 9.738727 2.509889 2.678445 2.444493 0.000000 5.351491 4.782250 3.309874 2.771461 2.710342 6.986839 2.907505 5.661703 8.087495 4.312295 3.523306 7.665814 2.207716 9.386454 9.124108 9.818354 1.103957 6.927108 5.930134 4.500256 4.757744 3.983917 3.143298 8.393226 7.865231 7.250886 7.709572 2.564434 3.112681 10.237159 9.414612 9.739719 10.882172 0.000000 5.332205 4.279029 4.435547 3.506513 3.488910 6.615440 2.924203 5.235131 7.766706 4.345792 2.861402 7.014594 2.209932 9.116389 8.522847 9.374524 1.104419 6.792417 5.240648 4.899011 4.470787 2.894177 2.430867 7.878693 7.736923 6.594502 6.836522 3.115452 2.543202 9.949605 9.343110 9.037326 10.442625 1.785349 0.000000 6.001304 5.583717 4.502008 4.365385 4.007351 7.737191 3.556806 6.269300 8.695105 4.723612 4.143497 8.367255 2.179252 10.121836 9.873946 10.587724 1.104188 7.905291 6.223431 4.939637 4.768828 4.132074 3.985983 8.790159 8.465300 8.077620 8.186162 2.496762 2.512911 10.869797 10.302360 10.495102 11.678255 1.782202 1.781252 0.000000 1.1305955 0.2239283 0.2159408 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= 202 202 202 202 202 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 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= 8870 LenP2D= 28920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.61D-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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -822.705478790980 -822.350294362160 0.355184428820 -820.482872093877 1.867422268283 -822.945098876017 -2.462226782140 -823.108156258545 -0.163057382528 -823.140105222947 -0.031948964403 -823.144337139857 -0.004231916909 -823.146206887107 -0.001869747250 -823.146706592426 -0.000499705319 -823.146733677799 -0.000027085373 -823.146753070096 -0.000019392297 -823.146757847343 -0.000004777246 -823.146786114352 -0.000028267009 -823.146785873723 0.000000240630 -823.146786340481 -0.000000466758 -823.146786364780 -0.000000024299 -823.146786514080 -0.000000149300 -823.146786520528 -0.000000006449 -823.146786520582 -0.000000000054 -823.146786520626 -0.000000000044 -823.146786521 20 8.202280886352e+02 -4.559763021483e+03 1.598084132365e+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. -4.20558550e-01 4.72220354e-01 -1.90896358e+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 0.016281696 -0.016683533 0.003137876 0.014328565 0.014171248 0.010937148 -0.014051201 -0.092297643 0.016436145 -0.010687993 0.071154197 0.064155454 0.022531586 0.016417185 -0.064160793 -0.003314264 0.002105367 -0.008302403 0.002260932 0.002218600 -0.021853925 0.005976160 -0.006870476 0.024221514 -0.002140940 -0.007527114 0.000682669 -0.006993968 -0.013327181 0.004291266 -0.008484150 0.009595600 0.010392431 -0.007910749 0.004298385 0.003671340 -0.005523084 -0.007841448 -0.005006498 -0.000807711 -0.010168413 -0.001698846 -0.005356866 0.018009719 -0.000461152 0.011883142 -0.014754192 0.001826652 -0.008447413 0.006080625 0.004417758 -0.001666516 0.002219210 -0.009661732 0.003362169 0.002278010 -0.008176431 -0.006412989 0.008891691 -0.005323224 -0.005488004 0.003415941 -0.004697765 -0.005246588 -0.000390783 -0.005803805 -0.005242281 -0.005243028 -0.009520758 0.000835455 0.002542705 -0.001650464 0.000927385 0.001967917 0.000282099 0.001635354 -0.001489355 -0.002451806 -0.001581496 0.000547493 -0.001780999 0.003213272 0.001367255 0.001165128 0.002582396 0.000253166 0.002259435 0.000652759 -0.000252512 0.000734447 0.000062618 -0.000997294 -0.000701604 0.006938123 0.003755293 0.001725164 0.006669436 0.003601526 0.003169183 -0.000286837 -0.000935372 0.002374564 0.002833822 0.004589309 -0.001673523 -0.003331821 -0.000702096 -0.002954545 0.092297643 0.016127178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.169285214094 -823.169399464639 -0.000114250546 -823.169364506407 0.000034958233 -823.169399425271 -0.000034918864 -823.169484782471 -0.000085357201 -823.169480342908 0.000004439563 -823.169485226053 -0.000004883145 -823.169485248508 -0.000000022455 -823.169485337295 -0.000000088788 -823.169485342612 -0.000000005316 -823.169485342703 -0.000000000091 -823.169485342715 -0.000000000012 -823.169485342708 0.000000000008 -823.169485343 13 8.192834221402e+02 -4.525064316602e+03 1.581387467039e+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 -18.808633 -18.807076 -18.783251 -18.782021 -14.208070 -10.002318 -9.986229 -9.970111 -9.968813 -9.935239 -9.907279 -9.904459 -9.893463 -9.893035 -9.891773 -9.891010 -9.889371 -1.115959 -0.989245 -0.962713 -0.925582 -0.796912 -0.756339 -0.705384 -0.683119 -0.665967 -0.642919 -0.641062 -0.605690 -0.572351 -0.551559 -0.529836 -0.515120 -0.492102 -0.476128 -0.469485 -0.460155 -0.448758 -0.444228 -0.424513 -0.419520 -0.408996 -0.405728 -0.401388 -0.381474 -0.376829 -0.371451 -0.362883 -0.352979 -0.345208 -0.339181 -0.331985 -0.329914 -0.326526 -0.300199 -0.288041 -0.281005 -0.275938 -0.273311 -0.265414 -0.256694 -0.244366 -0.237091 -0.227761 -0.203928 -0.128754 -0.007955 0.027490 0.037713 0.039161 0.064202 0.078288 0.096869 0.102240 0.107865 0.113097 0.114875 0.125362 0.125991 0.127298 0.133254 0.137378 0.140078 0.146813 0.150142 0.160777 0.164147 0.165201 0.172001 0.175070 0.178396 0.180982 0.184750 0.191933 0.198601 0.205295 0.208028 0.210145 0.219455 0.228128 0.248762 0.254008 0.261610 0.266582 0.272598 0.292338 0.299788 0.307894 0.311138 0.313877 0.317957 0.332586 0.336135 0.337586 0.340989 0.351064 0.357889 0.361340 0.375891 0.386219 0.397141 0.401056 0.405501 0.412323 0.435380 0.442402 0.445541 0.460489 0.464806 0.480411 0.498852 0.518560 0.526919 0.538838 0.546165 0.557865 0.570359 0.576372 0.602836 0.614051 0.630289 0.645673 0.658508 0.668121 0.719028 0.735243 0.737656 0.740973 0.783097 0.817971 0.828136 0.849639 0.864314 0.886894 0.906910 0.915592 0.924725 0.931859 0.952753 0.965560 0.985907 0.992861 1.007599 1.011807 1.031332 1.053461 1.061182 1.070718 1.100239 1.101002 1.119499 1.129816 1.144798 1.165484 1.167536 1.172534 1.193557 1.218782 1.240361 1.283228 1.287674 1.308549 1.376447 1.385326 1.401300 1.477054 1.520545 1.617827 1.713305 1.764256 1.824250 22.395803 22.445120 22.514594 22.567799 22.575945 22.596383 22.620820 22.631195 22.633425 22.673654 22.676001 22.728458 31.291475 41.454029 41.540780 41.542823 41.552964 29.116418 29.116589 29.116538 29.116530 22.047539 15.959864 15.957515 15.957052 15.957086 15.957586 15.957101 15.956799 15.957208 15.957801 15.956199 15.957771 15.957751 2.515789 2.312524 2.830647 2.688571 1.565138 1.398233 1.482093 1.645419 1.448000 1.903077 1.656431 1.696673 1.580744 1.427780 1.376503 2.184695 1.477253 1.583318 1.591981 1.328372 2.283664 1.255958 1.182265 1.371261 1.482661 1.275484 1.329289 1.241348 1.304770 1.241120 1.331838 1.341251 1.387092 1.241473 1.186004 1.155095 1.152579 1.818124 1.992168 1.315737 2.068017 1.930565 1.423355 2.338323 2.560073 2.170520 2.427319 1.137771 2.802163 1.336794 2.508327 1.999452 2.019097 1.299578 1.379888 1.827495 1.259366 1.510932 1.497813 1.270482 1.142108 1.317672 1.177467 1.251929 1.374074 1.285215 1.674096 1.609789 1.651594 2.154770 1.559204 1.447318 1.292291 1.326869 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0.51348 0.28988 0.51275 0.24511 0.51020 0.24308 0.51009 0.29108 0.51020 0.25077 0.51072 0.27895 0.51221 0.27664 0.50976 0.27231 0.51573 0.28249 0.51587 0.28160 0.50865 0.24807 0.51177 0.26114 0.50941 0.26304 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 -0.221432 -0.223024 -0.207768 -0.188889 0.113077 -0.094848 0.305448 -0.034368 -0.464663 -0.381735 -0.404904 -0.478415 -0.410894 -0.449580 -0.204892 -0.190497 -0.701964 0.260669 0.187553 0.276473 0.184869 0.187534 0.277246 0.196636 0.242141 0.246722 0.198821 0.239027 0.210326 0.211153 0.217931 0.201781 0.202539 0.243287 0.227087 0.227553 0.00000 -3.34973721e-01 5.23975172e-01 -2.06992849e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8514 1.3318 -5.2612 5.4936 -94.9273 -103.6290 -105.8025 -5.8567 12.5164 0.3552 6.5256 -2.1760 -4.3496 -5.8567 12.5164 0.3552 -15.1056 -0.2209 -7.2967 9.3481 5.6769 -23.4592 7.0186 -3.4106 -1.5479 -4.2992 -5411.7782 -792.3187 -575.9480 -25.8227 135.8071 60.0774 13.3828 27.3282 -6.4880 -1055.9245 -1095.4516 -233.2839 26.7087 23.3170 12.5652 0 -823.1694853 3.561E-9 6.525E-5 4.8516349,-1.6178366,-3.2337983,-4.3542802,9.3056626,0.2640647 C01 [X(C12H19N1O4)] -0.3349737 0.5239752 -2.0699285 @ -0.000104362 -0.000019467 -0.000148668 -0.000040656 -0.000017403 -0.000091066 -0.000155666 -0.000307609 0.000173112 0.000019916 0.000054293 -0.000025827 0.000077389 0.000215706 -0.000054359 0.000110705 -0.000005525 0.000000897 0.000252567 -0.000064851 -0.000053502 -0.000142375 0.000053636 0.000136513 -0.000003735 -0.000001794 0.000017149 0.000148861 -0.000002839 -0.000000008 0.000057718 0.000011426 0.000031303 -0.000061867 -0.000012615 0.000048672 -0.000125358 0.000087438 -0.000013479 -0.000024222 -0.000023822 -0.000044436 0.000012109 0.000027679 -0.000004108 0.000026051 -0.000004224 0.000021954 -0.000047903 0.000021325 0.000007950 -0.000026878 -0.000012971 -0.000000728 0.000023038 0.000004562 -0.000024240 -0.000013346 0.000042409 0.000016536 0.000010534 -0.000009008 -0.000018318 0.000004745 0.000012744 0.000011708 -0.000072463 -0.000018348 0.000023389 -0.000005994 0.000000246 -0.000000436 0.000003591 0.000000985 0.000001710 0.000009844 -0.000005295 -0.000013813 0.000017515 0.000000968 -0.000017963 -0.000013369 -0.000012343 -0.000012689 0.000047340 -0.000014134 0.000020371 -0.000009978 0.000004034 0.000008262 -0.000006989 0.000004651 0.000013794 -0.000004347 0.000001550 0.000017443 0.000004487 -0.000000402 -0.000006283 0.000025526 0.000000214 -0.000009651 -0.000000307 -0.000003895 0.000013308 0.000007883 -0.000007320 -0.000024497 222.1326999999999 AuxInfo=1/0/N:17,13,16,15,14,12,9,10,11,6,8,7,5,3,4,1,2/E:(8,9)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:36OOO1O1NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s5;s1s2s6;s6;s1s7;s2s7;s6;s7;s9;s12;s14s15;s13;s6;s8;s10;s10;s11;s11;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000243209 EM64L-G09RevD.01 21-Jan-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:17,13,16,15,14,12,9,10,11,6,8,7,5,3,4,1,2/E:(8,9)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:36OOO1O1NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s5;s1s2s6;s6;s1s7;s2s7;s6;s7;s9;s12;s14s15;s13;s6;s8;s10;s10;s11;s11;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17057.inp" -scrdir="/scratch/" chk=000243209-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 000243209 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| 0.000308 0.000072 0.017850 0.005897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.857772e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.2239494635 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:17,13,16,15,14,12,9,10,11,6,8,7,5,3,4,1,2/E:(8,9)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:36OOO1O1NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s5;s1s2s6;s6;s1s7;s2s7;s6;s7;s9;s12;s14s15;s13;s6;s8;s10;s10;s11;s11;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399492 0.000000 3.425128 4.162617 0.000000 3.906712 3.190630 2.273110 0.000000 3.084420 3.111482 1.285806 1.281971 0.000000 2.434142 2.428343 5.433516 5.085201 4.801705 0.000000 2.505308 2.504245 2.429285 2.454067 1.564960 4.312252 0.000000 1.466826 1.464500 4.423131 4.163856 3.693943 1.526151 2.899084 0.000000 2.925859 3.815626 6.201199 6.314645 5.813854 1.549531 5.247957 2.541439 0.000000 1.464773 2.863113 2.817684 3.619737 2.525477 3.750035 1.550156 2.412831 4.267947 0.000000 2.872113 1.467796 3.704866 2.761689 2.543364 3.755974 1.544764 2.425202 4.965339 2.531171 0.000000 3.814586 2.884988 6.627581 5.833230 5.793950 1.550505 5.220940 2.532838 2.548202 4.944854 4.241673 0.000000 3.857180 3.881593 3.042147 3.316230 2.494755 5.762438 1.556399 4.277683 6.599407 2.545120 2.582157 6.589567 0.000000 4.299775 4.970238 7.341407 7.354044 6.996924 2.544570 6.625445 3.902980 1.546489 5.713556 6.270046 3.028678 8.044360 0.000000 4.973216 4.350563 7.851248 7.124567 7.116600 2.543377 6.653834 3.877099 2.873462 6.244146 5.744178 1.518139 8.058610 2.530835 0.000000 5.150318 5.126591 8.128452 7.725724 7.583790 2.882461 7.194498 4.361484 2.541314 6.535468 6.525774 2.537378 8.633844 1.518542 1.359264 0.000000 5.118746 4.553239 3.726963 3.328816 3.033453 6.756398 2.620229 5.328734 7.792772 3.960248 3.141636 7.382134 1.543838 9.176326 8.880561 9.603221 0.000000 2.625445 2.637663 5.091415 4.691687 4.542005 1.107864 4.428141 2.127728 2.171753 3.994435 4.005834 2.175674 5.965632 2.743645 2.901065 3.105039 6.872537 0.000000 2.107677 2.108906 5.081164 4.903063 4.341157 2.214301 3.192340 1.120960 2.838485 2.617744 2.640871 2.846516 4.286246 4.293571 4.177373 4.707773 5.395515 3.093714 0.000000 2.061748 3.823457 2.419596 3.904960 2.663347 4.495156 2.194553 3.337694 4.818230 1.099641 3.484136 5.828275 2.863675 6.183542 7.032425 7.169928 4.288557 4.584575 3.622364 0.000000 2.123167 3.312231 3.809655 4.522037 3.472817 4.086472 2.163400 2.700472 4.427163 1.112847 2.851084 5.133426 2.680840 5.955928 6.438432 6.755420 4.161511 4.587196 2.416167 1.812081 0.000000 3.340566 2.126152 4.552217 3.811096 3.484089 4.109499 2.157541 2.729317 5.168511 2.858424 1.113050 4.421634 2.708810 6.548411 5.933450 6.763031 3.310633 4.612766 2.461893 3.883134 2.730403 0.000000 3.820166 2.051831 3.972556 2.429749 2.697963 4.479768 2.200008 3.336016 5.828101 3.488126 1.097980 4.762795 2.946219 7.019800 6.234493 7.127311 2.943376 4.575529 3.639734 4.324500 3.885343 1.810502 0.000000 3.378663 4.153433 6.792891 6.906706 6.344224 2.181055 5.525205 2.825757 1.109828 4.503549 5.157657 2.764040 6.731058 2.179283 3.105292 2.903333 7.958472 3.086908 2.668929 5.141037 4.384479 5.119927 6.082640 0.000000 2.519410 4.089106 5.666159 6.163375 5.493148 2.188400 5.007184 2.731122 1.104067 3.816494 5.059286 3.506726 6.306288 2.192522 3.934316 3.486996 7.606339 2.539288 3.090086 4.146389 4.042439 5.328016 5.984721 1.785477 0.000000 4.150097 2.613739 6.485432 5.336979 5.530004 2.184168 5.108660 2.849083 3.493910 5.155893 3.962100 1.105803 6.472259 3.933414 2.164769 3.327086 7.054036 2.428151 3.310918 6.066205 5.460500 4.269314 4.238688 3.817298 4.340256 0.000000 4.076927 3.074345 7.004642 6.231144 6.110563 2.195196 5.271941 2.680923 2.944091 4.997238 4.190912 1.112894 6.477583 3.643801 2.161591 3.182982 7.275955 3.085895 2.537155 5.970567 4.950538 4.083926 4.772908 2.730626 3.893499 1.766899 0.000000 4.114722 4.659114 2.750436 3.726452 2.705291 6.293745 2.167852 4.855928 6.969118 2.709653 3.514048 7.297522 1.106699 8.405708 8.713265 9.153002 2.183425 6.426206 4.919815 2.582071 2.913133 3.716883 3.924040 7.148112 6.507800 7.257580 7.250890 0.000000 4.060270 4.102047 4.010791 4.265030 3.452596 5.843851 2.158067 4.317909 6.565182 2.740689 2.813296 6.574624 1.107601 8.071641 8.046031 8.641059 2.180566 6.242558 4.036539 3.212724 2.407286 2.486753 3.343967 6.512168 6.325905 6.563294 6.283695 1.779178 0.000000 5.000011 5.907802 8.118575 8.315974 7.858989 3.497552 7.406756 4.716687 2.186949 6.346326 7.132275 3.944725 8.754479 1.108398 3.325118 2.160513 9.972259 3.800437 4.938385 6.744673 6.470247 7.316301 7.950603 2.438722 2.599448 4.925706 4.371346 9.055082 8.700841 0.000000 4.414991 5.222159 7.100039 7.193657 6.878083 2.927535 6.750995 4.264516 2.189594 5.867704 6.534427 3.626757 8.222573 1.110817 3.168257 2.160794 9.328312 2.694179 4.873162 6.197768 6.288960 6.977183 7.222565 3.087011 2.448135 4.337309 4.431982 8.501497 8.388779 1.768726 0.000000 5.951301 5.010125 8.699797 7.755634 7.880330 3.534300 7.428213 4.757853 3.963760 7.162428 6.368870 2.239526 8.799298 3.524171 1.099034 2.128628 9.499187 3.828660 5.000661 8.000604 7.335983 6.517007 6.729426 4.098234 5.031937 2.511207 2.666444 9.528109 8.772765 4.214133 4.107102 0.000000 6.214653 6.188044 9.139923 8.721929 8.622685 3.973048 8.282843 5.459841 3.534659 7.614856 7.601475 3.528177 9.730175 2.246985 2.128371 1.099069 10.686914 4.099177 5.789768 8.215664 7.834054 7.837669 8.166101 3.830648 4.399927 4.213690 4.118970 10.241408 9.738727 2.509889 2.678445 2.444492 0.000000 5.351491 4.782250 3.309874 2.771461 2.710343 6.986839 2.907506 5.661703 8.087495 4.312295 3.523306 7.665815 2.207716 9.386454 9.124108 9.818355 1.103957 6.927108 5.930134 4.500256 4.757744 3.983917 3.143299 8.393226 7.865230 7.250886 7.709572 2.564433 3.112681 10.237160 9.414612 9.739719 10.882172 0.000000 5.332205 4.279029 4.435547 3.506514 3.488911 6.615439 2.924203 5.235130 7.766706 4.345792 2.861402 7.014594 2.209931 9.116388 8.522846 9.374524 1.104418 6.792417 5.240648 4.899010 4.470786 2.894177 2.430867 7.878692 7.736922 6.594501 6.836521 3.115451 2.543202 9.949604 9.343109 9.037326 10.442624 1.785349 0.000000 6.001305 5.583718 4.502008 4.365385 4.007352 7.737192 3.556807 6.269301 8.695105 4.723613 4.143498 8.367256 2.179253 10.121836 9.873947 10.587724 1.104188 7.905292 6.223432 4.939638 4.768829 4.132074 3.985983 8.790159 8.465301 8.077620 8.186162 2.496762 2.512912 10.869798 10.302360 10.495102 11.678255 1.782202 1.781252 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:17,13,16,15,14,12,9,10,11,6,8,7,5,3,4,1,2/E:(8,9)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:36OOO1O1NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s5;s1s2s6;s6;s1s7;s2s7;s6;s7;s9;s12;s14s15;s13;s6;s8;s10;s10;s11;s11;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1305955 0.2239283 0.2159408 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= 8870 LenP2D= 28920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.61D-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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -822.721878409819 -822.799532738872 -0.077654329053 -820.527611544150 2.271921194722 -822.940930599433 -2.413319055283 -823.120856430517 -0.179925831084 -823.155982842439 -0.035126411922 -823.156084164115 -0.000101321676 -823.168355923768 -0.012271759654 -823.169448885247 -0.001092961478 -823.169485552221 -0.000036666975 -823.169491912386 -0.000006360165 -823.169496887511 -0.000004975125 -823.169500495701 -0.000003608190 -823.169485316054 0.000015179647 -823.169485457666 -0.000000141612 -823.169485428708 0.000000028958 -823.169485405715 0.000000022993 -823.169485775292 -0.000000369577 -823.169485803131 -0.000000027839 -823.169485803200 -0.000000000069 -823.169485803203 -0.000000000003 -823.169485803203 0.000000000000 -823.169485803 22 8.192834393220e+02 -4.525064356603e+03 1.581387482014e+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=240812862. 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= 2.72D+02 8.02D+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= 3.59D+02 4.12D+00. 108 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 6.52D-01 1.46D-01. 108 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 1.24D-04 1.24D-03. 64 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 1.01D-08 7.20D-06. 3 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 1.19D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 5.65D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.833 -5.500 143.343 -5.771 -3.453 116.359 228.819 -6.349 315.131 -8.255 -22.206 214.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2453S 2018-01-21T06:57:06.000+01:00 -18.80863 -18.80708 -18.78325 -18.78202 -14.20807 -10.00232 -9.98623 -9.97011 -9.96881 -9.93524 -9.90728 -9.90446 -9.89346 -9.89303 -9.89177 -9.89101 -9.88937 -1.11596 -0.98925 -0.96271 -0.92558 -0.79691 -0.75634 -0.70538 -0.68312 -0.66597 -0.64292 -0.64106 -0.60569 -0.57235 -0.55156 -0.52984 -0.51512 -0.49210 -0.47613 -0.46948 -0.46015 -0.44876 -0.44423 -0.42451 -0.41952 -0.40900 -0.40573 -0.40139 -0.38147 -0.37683 -0.37145 -0.36288 -0.35298 -0.34521 -0.33918 -0.33199 -0.32991 -0.32653 -0.30020 -0.28804 -0.28100 -0.27594 -0.27331 -0.26541 -0.25670 -0.24437 -0.23709 -0.22776 -0.20393 -0.12876 -0.00795 0.02749 0.03771 0.03916 0.06420 0.07828 0.09687 0.10224 0.10786 0.11310 0.11487 0.12536 0.12599 0.12730 0.13325 0.13738 0.14008 0.14681 0.15014 0.16078 0.16415 0.16520 0.17200 0.17507 0.17839 0.18098 0.18475 0.19193 0.19860 0.20529 0.20803 0.21014 0.21946 0.22813 0.24876 0.25401 0.26161 0.26658 0.27259 0.29234 0.29979 0.30789 0.31114 0.31388 0.31796 0.33259 0.33614 0.33758 0.34099 0.35106 0.35789 0.36134 0.37589 0.38622 0.39714 0.40106 0.40550 0.41233 0.43538 0.44240 0.44554 0.46048 0.46481 0.48040 0.49885 0.51855 0.52691 0.53884 0.54617 0.55786 0.57037 0.57637 0.60284 0.61405 0.63028 0.64568 0.65851 0.66812 0.71903 0.73524 0.73766 0.74097 0.78310 0.81798 0.82814 0.84964 0.86432 0.88689 0.90691 0.91559 0.92473 0.93186 0.95275 0.96556 0.98591 0.99287 1.00760 1.01182 1.03133 1.05346 1.06118 1.07072 1.10024 1.10100 1.11950 1.12982 1.14480 1.16549 1.16754 1.17253 1.19356 1.21878 1.24036 1.28323 1.28768 1.30854 1.37645 1.38533 1.40130 1.47705 1.52055 1.61783 1.71330 1.76426 1.82425 22.39581 22.44512 22.51460 22.56780 22.57594 22.59639 22.62082 22.63120 22.63343 22.67366 22.67600 22.72846 31.29147 41.45403 41.54078 41.54282 41.55296 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 -0.221416 -0.223016 -0.207759 -0.188879 0.113076 -0.094740 0.305399 -0.034404 -0.464726 -0.381722 -0.404883 -0.478440 -0.410864 -0.449582 -0.204903 -0.190489 -0.701992 0.260655 0.187565 0.276472 0.184880 0.187521 0.277237 0.196643 0.242151 0.246721 0.198822 0.239020 0.210315 0.211151 0.217924 0.201784 0.202541 0.243288 0.227091 0.227557 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 -0.221416 -0.223016 -0.207759 -0.188879 0.113076 0.165916 0.305399 0.153162 -0.025932 0.079630 0.059875 -0.032897 0.038472 -0.020506 -0.003119 0.012052 -0.004056 0.00000 3.30955694e-01 -5.41665172e-01 -2.06597619e+00 1.72833052e+02 -5.50018534e+00 1.43342638e+02 -5.77129833e+00 -3.45276142e+00 1.16358752e+02 -9.8360 -0.0008 -0.0004 0.0004 5.0486 7.8667 39.4132 41.4055 51.3829 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 39.2880 41.3332 51.3777 67.9575 96.0652 101.0093 158.7864 162.3136 183.4118 194.3421 211.4251 243.7208 287.8283 322.1442 357.0953 365.9565 370.7177 383.7534 414.4736 451.0090 481.3461 495.4575 525.4195 543.0241 555.3876 612.1382 659.5952 680.6561 745.1732 765.3948 776.4061 824.4384 857.4850 867.9707 871.4965 900.7024 909.6384 921.8939 942.8310 962.5624 965.5864 972.9304 975.0728 1022.0027 1055.7089 1061.8808 1069.5678 1072.2184 1099.7294 1100.8397 1128.6377 1136.3236 1147.1629 1193.5742 1201.4665 1216.6015 1220.6011 1236.6544 1246.2031 1260.3617 1278.4297 1297.5131 1308.3472 1314.3909 1329.4696 1332.2534 1334.1021 1347.6438 1354.6175 1374.6723 1379.9229 1382.9491 1403.2185 1411.9366 1440.9054 1445.4637 1457.6250 1461.0710 1465.3385 1476.4456 1483.5712 1485.9051 1676.4800 2862.7369 2940.4849 2941.1813 2949.3655 2956.8875 2970.3817 2990.8912 2994.2743 3005.8563 3012.2155 3034.7701 3045.9024 3063.5193 3088.0700 3092.3951 3094.8644 3111.9944 3124.4816 3125.0026 4.3106 4.1318 9.4254 2.6754 3.5927 3.7467 4.1110 3.7256 1.9105 3.7124 1.7142 3.3799 1.9748 3.1088 2.7132 3.4795 4.0482 2.1284 2.0718 4.7966 3.6687 4.0708 4.8238 5.3887 4.4126 5.2951 1.2470 3.9741 1.9153 8.8616 1.4209 2.0587 3.3328 2.9104 3.7763 3.3770 1.7952 1.6669 3.0397 3.3447 2.9483 2.9625 1.2621 2.2364 2.0269 2.1650 2.0016 2.3119 2.6320 2.2988 2.3632 1.1603 2.0025 1.4165 1.8189 1.4187 5.7372 1.2381 1.2254 1.2497 1.2918 1.3124 1.2653 1.1844 1.4401 1.3974 1.5164 1.4944 1.2960 1.3140 1.5909 1.7439 2.3010 1.6478 1.1793 1.0897 1.0981 1.0773 1.1037 1.0910 1.0595 1.0425 6.3993 1.0822 1.0696 1.0689 1.0698 1.0641 1.0668 1.0590 1.0373 1.0865 1.0898 1.0905 1.1014 1.0973 1.0996 1.0838 1.1006 1.0937 1.0928 1.0992 0.0039 0.0042 0.0147 0.0073 0.0195 0.0225 0.0611 0.0578 0.0379 0.0826 0.0451 0.1183 0.0964 0.1901 0.2038 0.2746 0.3278 0.1847 0.2097 0.5748 0.5008 0.5888 0.7846 0.9362 0.8019 1.1690 0.3196 1.0848 0.6266 3.0587 0.5046 0.8244 1.4438 1.2918 1.6899 1.6142 0.8752 0.8347 1.5920 1.8258 1.6196 1.6523 0.7070 1.3763 1.3310 1.4384 1.3491 1.5660 1.8755 1.6414 1.7736 0.8827 1.5526 1.1889 1.5469 1.2372 5.0362 1.1156 1.1212 1.1696 1.2440 1.3018 1.2762 1.2056 1.4997 1.4613 1.5901 1.5991 1.4012 1.4631 1.7849 1.9651 2.6695 1.9354 1.4425 1.3415 1.3746 1.3550 1.3963 1.4013 1.3739 1.3562 10.5968 5.2256 5.4487 5.4478 5.4830 5.4814 5.5456 5.5815 5.4797 5.7838 5.8257 5.9172 6.0203 6.0678 6.1781 6.1064 6.2108 6.2408 6.2859 6.3244 1.1127 1.0234 0.0733 0.4381 0.4440 0.4188 1.4308 1.2205 1.4342 0.3985 0.9278 2.1031 1.7024 2.1029 4.9845 5.8637 1.1371 2.8893 2.6657 0.5414 0.5509 1.7851 5.8179 7.7680 6.8286 9.2241 51.7222 1.2001 3.9783 27.2909 10.4272 0.2467 10.7562 25.4988 59.9439 14.1319 1.2099 10.3464 3.4627 42.7444 8.2080 20.0331 1.1022 58.7970 3.8628 11.5862 38.8729 71.8248 9.3977 4.9448 34.0468 10.4065 0.9220 3.1798 8.8856 3.0168 53.3802 1.0430 20.4108 2.3355 6.0944 2.2559 10.7445 5.7867 0.0346 3.3570 0.7542 19.1726 6.7394 5.3795 1.4666 13.6089 133.1844 30.6002 1.4850 10.2564 0.8307 20.5499 8.4413 8.7745 15.1901 14.1160 5.8365 62.2799 4.2691 39.7008 91.4153 37.8857 23.9393 28.6014 17.1293 7.6348 50.9980 24.5584 5.9938 30.3511 33.8552 8.8795 27.4341 3.8414 7.6229 68.9614 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 -0.01 0.05 0.12 -0.02 0.05 0.09 0.13 -0.03 0.02 0.15 -0.04 -0.01 0.10 -0.02 0.02 -0.03 0.04 0.04 -0.01 0.02 0.03 -0.01 0.05 0.09 -0.03 -0.05 -0.10 -0.02 0.06 0.10 -0.03 0.03 0.05 0.02 0.01 0.11 -0.06 0.01 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