Gaussian 09 GINC-KIMIK2080 CBGUSER 000292819 EM64L-G09RevD.01 24-Apr-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 180.11919999999992 0 1 AuxInfo=1/0/N:9,10,14,7,8,13,6,5,11,12,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,13.1/rA:36OO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s11;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8328.inp" -scrdir="/scratch/" chk=000292819.chk nprocshared=4 mem=3GB #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 000292819 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 13 12 5 7 8 6 11 23 6 15 16 17 18 9 19 20 10 21 22 24 25 26 27 28 29 12 30 31 14 32 33 34 35 36 1.3718 1.4638 1.2084 1.4981 1.5006 1.5021 1.4969 1.4769 1.0291 1.5436 1.1139 1.1098 1.1126 1.1124 1.5294 1.1112 1.1138 1.5295 1.1113 1.1139 1.0965 1.0986 1.0941 1.0957 1.0988 1.0944 1.5207 1.1167 1.1183 1.514 1.1043 1.1053 1.0976 1.1006 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 7 6 6 11 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 9 9 19 3 3 3 10 10 21 7 7 7 24 24 25 8 8 8 27 27 28 4 4 4 12 12 30 1 1 2 1 1 1 14 14 32 13 13 13 34 34 35 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 7 8 8 11 23 23 6 15 16 15 16 16 5 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 12 30 31 30 31 31 2 11 11 14 32 33 32 33 33 34 35 36 35 36 36 118.4537 111.6093 110.9525 111.4281 112.6474 109.6824 109.5219 107.6151 109.942 113.3698 108.7954 110.8774 106.1768 108.1537 109.2765 112.9673 109.1454 110.617 106.6218 110.0235 112.8092 108.0227 110.2247 109.0212 106.5981 109.9344 112.8309 108.3042 110.1875 108.9517 106.4942 111.9862 110.7603 111.1174 106.7401 107.9963 108.045 112.035 110.7639 111.0453 106.834 107.9876 107.9814 114.3636 110.1888 108.218 109.6649 108.8166 105.1631 122.7316 108.6174 128.6439 109.8263 108.4576 100.7684 112.6924 113.341 111.0089 111.5994 111.1678 111.4881 107.1537 107.7687 107.4423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 23 23 23 6 6 6 23 23 23 3 3 3 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 30 30 31 31 1 1 1 32 32 32 33 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 11 14 32 33 6 15 16 6 15 16 9 19 20 9 19 20 10 21 22 10 21 22 5 17 18 5 17 18 12 30 31 12 30 31 4 17 18 4 17 18 4 17 18 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 2 1 2 1 2 34 35 36 34 35 36 34 35 36 1.4124 -179.484 77.353 -46.1974 -162.8263 -149.9331 -31.5866 87.0753 85.1455 -156.508 -37.8461 73.051 -50.4822 -168.0442 -162.293 74.1738 -43.3882 -160.1246 76.4413 -41.1872 74.8519 -48.5822 -166.2107 -174.3621 -55.6557 62.8569 63.3754 -177.9183 -59.4057 -69.8515 54.2124 168.6952 52.5015 176.5654 -68.9519 177.5601 58.7704 -58.2386 58.4777 -60.3119 -177.3209 -57.9317 -176.7214 66.2696 -66.9292 52.0988 172.1998 58.0991 177.1271 -62.7719 174.7796 -66.1923 53.9086 -68.7297 50.4516 170.4272 56.2374 175.4187 -64.6057 172.7308 -68.0878 51.8878 170.7591 -10.2063 46.4159 -134.5496 -68.1174 110.9171 50.9477 -68.6214 171.5184 171.982 52.4129 -67.4472 -60.8848 179.5461 59.686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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= 8256 NPrTT= 40830 LenC2= 7352 LenP2D= 23502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.15D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00236 0.00302 0.00384 0.00403 0.00408 0.00490 0.00545 0.00561 0.00664 0.00814 0.01625 0.01874 0.02044 0.03460 0.04033 0.04204 0.04472 0.04643 0.05012 0.05112 0.05356 0.05403 0.05412 0.05438 0.05471 0.05513 0.05610 0.05644 0.05703 0.05738 0.05819 0.06207 0.08829 0.09195 0.09368 0.09427 0.10058 0.11668 0.11822 0.12582 0.12703 0.12861 0.12934 0.13743 0.13795 0.15381 0.15874 0.15998 0.16000 0.16006 0.16006 0.16030 0.16072 0.16252 0.19437 0.19794 0.20678 0.21793 0.22027 0.22635 0.22876 0.23962 0.24196 0.25219 0.25314 0.26694 0.27961 0.29257 0.29635 0.30375 0.30920 0.31502 0.31785 0.31887 0.32203 0.32217 0.32290 0.32353 0.32388 0.32444 0.32501 0.32559 0.32751 0.33112 0.33209 0.33316 0.33407 0.33659 0.33809 0.33855 0.33933 0.34111 0.34182 0.34295 0.34463 0.34571 0.35572 0.40611 0.43451 0.51564 0.89246 RFO step: Lambda=-7.77215592D-08. 1 2 3 0.00158646 0.00000123 0.00000000 0.00000072 0.00000003 0.00000003 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 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 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 2.63568 2.83233 2.36787 2.80411 2.81041 2.81378 2.80062 2.76139 1.94524 2.91376 2.08581 2.11945 2.08995 2.10733 2.91125 2.11713 2.08897 2.91195 2.11704 2.08926 2.08883 2.08618 2.09068 2.08869 2.08601 2.09062 2.91778 2.08760 2.09373 2.89302 2.08702 2.08187 2.08562 2.08417 2.09004 2.04003 1.97449 1.96444 1.97039 2.01451 1.94106 1.94742 1.95195 1.91077 1.94681 1.88617 1.90866 1.85604 1.92001 1.89545 1.96772 1.89378 1.91437 1.87046 1.97021 1.94448 1.87949 1.91609 1.89270 1.85623 1.97127 1.94207 1.88060 1.91608 1.89377 1.85542 1.95279 1.92039 1.92892 1.88282 1.87834 1.89896 1.95402 1.91921 1.92862 1.88300 1.87817 1.89920 2.00705 1.92222 1.91882 1.88914 1.86545 1.85427 2.16190 1.92932 2.19159 1.93093 1.89292 1.80777 1.94381 1.95777 1.92521 1.93563 1.93406 1.91480 1.90168 1.88876 1.88771 -0.00276 3.11058 1.51508 -0.62163 -2.66702 -2.58557 -0.49557 1.55384 1.43817 -2.75502 -0.70561 1.30875 -0.85659 -2.88575 -2.71802 1.39983 -0.62934 -2.67290 1.44603 -0.58150 1.34873 -0.81553 -2.84306 -3.05021 -0.97994 1.09014 0.99175 3.06202 -1.15109 -1.19881 0.94094 2.97841 1.03927 -3.10416 -1.06670 -3.06427 1.14762 -0.89034 1.11452 -0.95677 -2.99474 -0.89895 -2.97024 1.27498 -1.07077 1.02198 3.11954 1.11009 -3.08034 -0.98278 3.13136 -1.05907 1.03849 -1.07662 1.01638 3.11329 1.10184 -3.08834 -0.99143 3.12275 -1.06743 1.02948 2.88805 -0.28238 0.73064 -2.43979 -1.26016 1.85259 0.96964 -1.14476 3.05518 3.07634 0.96194 -1.12131 -1.03937 3.12941 1.04616 0.00000 0.00001 0.00002 0.00006 0.00003 0.00002 0.00006 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00006 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00006 0.00003 0.00002 0.00005 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 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-0.00016 0.00001 -0.00007 -0.00001 0.00016 0.00007 -0.00050 -0.00039 -0.00050 -0.00038 -0.00026 -0.00037 -0.00047 -0.00035 -0.00046 0.00012 0.00022 0.00012 0.00008 0.00017 0.00008 0.00005 0.00014 0.00005 -0.00196 -0.00179 -0.00177 -0.00160 -0.00196 -0.00179 -0.00040 -0.00034 -0.00044 -0.00052 -0.00046 -0.00056 -0.00050 -0.00044 -0.00054 2.63574 2.83231 2.36794 2.80424 2.81048 2.81387 2.80081 2.76152 1.94521 2.91381 2.08579 2.11944 2.08996 2.10723 2.91129 2.11713 2.08899 2.91194 2.11702 2.08929 2.08879 2.08615 2.09069 2.08866 2.08596 2.09061 2.91765 2.08758 2.09373 2.89304 2.08700 2.08189 2.08557 2.08412 2.09007 2.04011 1.97453 1.96433 1.97031 2.01444 1.94096 1.94731 1.95196 1.91080 1.94692 1.88620 1.90858 1.85594 1.91997 1.89525 1.96778 1.89394 1.91441 1.87044 1.97033 1.94449 1.87947 1.91611 1.89258 1.85620 1.97132 1.94202 1.88062 1.91606 1.89378 1.85540 1.95294 1.92035 1.92886 1.88285 1.87829 1.89892 1.95414 1.91919 1.92856 1.88303 1.87815 1.89917 2.00698 1.92207 1.91880 1.88922 1.86553 1.85437 2.16184 1.92942 2.19155 1.93087 1.89290 1.80788 1.94372 1.95775 1.92529 1.93559 1.93399 1.91484 1.90169 1.88872 1.88780 -0.00305 3.11046 1.51592 -0.62063 -2.66615 -2.58672 -0.49666 1.55270 1.43720 -2.75592 -0.70656 1.30890 -0.85657 -2.88570 -2.71808 1.39964 -0.62949 -2.67427 1.44468 -0.58281 1.34748 -0.81676 -2.84425 -3.05036 -0.98004 1.08993 0.99192 3.06223 -1.15098 -1.19886 0.94083 2.97832 1.03890 -3.10459 -1.06711 -3.06437 1.14769 -0.89036 1.11437 -0.95676 -2.99481 -0.89896 -2.97008 1.27505 -1.07127 1.02160 3.11905 1.10971 -3.08061 -0.98316 3.13090 -1.05942 1.03803 -1.07650 1.01659 3.11341 1.10192 -3.08817 -0.99135 3.12280 -1.06729 1.02953 2.88610 -0.28416 0.72887 -2.44139 -1.26213 1.85080 0.96925 -1.14510 3.05474 3.07582 0.96147 -1.12187 -1.03987 3.12897 1.04562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.006185 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.465605e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 13 12 5 7 8 6 11 23 6 15 16 17 18 9 19 20 10 21 22 24 25 26 27 28 29 12 30 31 14 32 33 34 35 36 1.3947 1.4988 1.253 1.4839 1.4872 1.489 1.482 1.4613 1.0294 1.5419 1.1038 1.1216 1.106 1.1151 1.5406 1.1203 1.1054 1.5409 1.1203 1.1056 1.1054 1.104 1.1063 1.1053 1.1039 1.1063 1.544 1.1047 1.108 1.5309 1.1044 1.1017 1.1037 1.1029 1.106 -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 = 0.0001|-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 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 12 5 5 7 6 6 11 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 9 9 19 3 3 3 10 10 21 7 7 7 24 24 25 8 8 8 27 27 28 4 4 4 12 12 30 1 1 2 1 1 1 14 14 32 13 13 13 34 34 35 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 7 8 8 11 23 23 6 15 16 15 16 16 5 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 12 30 31 30 31 31 2 11 11 14 32 33 32 33 33 34 35 36 35 36 36 116.8852 113.1301 112.5544 112.895 115.4231 111.2147 111.5788 111.8387 109.4791 111.5442 108.0696 109.3582 106.3435 110.0084 108.6013 112.7418 108.5057 109.6855 107.1693 112.885 111.4104 107.6868 109.7836 108.4436 106.3541 112.9453 111.2723 107.7502 109.783 108.5051 106.3079 111.8863 110.0301 110.5189 107.8774 107.621 108.8024 111.9573 109.9626 110.5021 107.8881 107.611 108.8162 114.9956 110.1352 109.9401 108.2396 106.8823 106.2421 123.8676 110.5417 125.5688 110.6339 108.4561 103.5773 111.3718 112.1717 110.3065 110.9034 110.8133 109.7097 108.958 108.2178 108.1576 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 23 23 23 6 6 6 23 23 23 3 3 3 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 30 30 31 31 1 1 1 32 32 32 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 12 12 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 11 14 32 33 6 15 16 6 15 16 9 19 20 9 19 20 10 21 22 10 21 22 5 17 18 5 17 18 12 30 31 12 30 31 4 17 18 4 17 18 4 17 18 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 2 1 2 1 2 34 35 36 34 35 36 34 35 -0.1582 178.2231 86.8075 -35.6167 -152.809 -148.1421 -28.3939 89.0283 82.401 -157.8508 -40.4286 74.9859 -49.0789 -165.3416 -155.7311 80.2041 -36.0585 -153.1458 82.8514 -33.3175 77.2763 -46.7266 -162.8954 -174.7639 -56.1464 62.4605 56.8231 175.4406 -65.9524 -68.6867 53.912 170.6503 59.5458 -177.8555 -61.1172 -175.5698 65.754 -51.0129 63.8574 -54.8188 -171.5857 -51.506 -170.1822 73.0509 -61.3507 58.5553 178.7366 63.6033 -176.4907 -56.3094 179.4139 -60.6801 59.5012 -61.686 58.2342 178.3783 63.1309 -176.9489 -56.8047 178.9205 -61.1593 58.9849 165.4733 -16.1791 41.8628 -139.7896 -72.202 106.1456 55.5565 -65.5898 175.0489 176.2612 55.1148 -64.2465 -59.5517 179.3019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:9,10,14,7,8,13,6,5,11,12,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,13.1/rA:36OO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s11;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265929 0.000000 6.578287 5.327976 0.000000 3.680584 2.919254 3.766696 0.000000 5.736437 4.488219 1.498117 2.462306 0.000000 4.246528 3.266256 2.454889 1.496878 1.543551 0.000000 7.954078 6.760763 1.500639 4.875256 2.480350 3.742094 0.000000 6.844983 5.252985 1.502076 4.469746 2.471835 3.169324 2.480952 0.000000 8.145971 7.336493 2.482511 5.073234 3.077985 4.092405 1.529445 3.803812 0.000000 7.624770 6.204818 2.482389 5.697663 3.789249 4.267666 3.095672 1.529517 4.268711 0.000000 2.350760 2.463239 4.924137 1.476936 3.804335 2.474784 6.126519 5.540155 6.205089 6.590432 0.000000 1.371769 1.208364 5.454921 2.519280 4.522522 3.113647 6.833640 5.689154 7.158040 6.625554 1.520666 0.000000 1.463837 2.736132 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0.96716 0.12165 0.05647 0.16432 1.17419 0.81439 0.72807 0.66851 0.93112 0.87947 0.92528 0.22282 0.13388 0.20494 0.51182 0.27004 0.51607 0.29635 0.51189 0.26325 0.51522 0.27280 0.51567 0.29740 0.51508 0.28501 0.51541 0.29553 0.51460 0.27695 0.50610 0.23502 0.51620 0.27012 0.51066 0.25822 0.51452 0.27524 0.51675 0.27371 0.51032 0.25683 0.51439 0.27413 0.50331 0.24810 0.50414 0.23576 0.51177 0.26210 0.51525 0.26397 0.51049 0.25983 0.50907 0.23512 0.51081 0.26650 1.0125 -0.6670 -0.0594 1.2139 -73.8145 -88.7113 -89.3740 -1.8788 -3.0029 1.8944 10.1521 -4.7447 -5.4074 -1.8788 -3.0029 1.8944 79.9980 -11.7090 -25.7710 21.1803 -16.5994 -3.8182 8.0466 5.6181 -4.6463 7.5006 -4941.3521 -1119.0992 -392.0571 -88.6913 -86.2093 17.0871 18.2323 -131.2774 33.9892 -1056.5778 -986.6694 -243.8540 20.9212 -37.4933 9.9208 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 0 180.11919999999992 AuxInfo=1/0/N:9,10,14,7,8,13,6,5,11,12,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,13.1/rA:36OO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s11;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337352 0.000000 6.648136 5.357680 0.000000 3.719666 2.924739 3.798195 0.000000 5.780320 4.523041 1.483873 2.477419 0.000000 4.284010 3.317303 2.506304 1.482026 1.541897 0.000000 8.012828 6.786914 1.487206 4.913484 2.479402 3.771266 0.000000 6.878184 5.239895 1.488990 4.459137 2.472631 3.213755 2.480302 0.000000 8.291277 7.461113 2.523308 5.247101 3.161913 4.192168 1.540565 3.814561 0.000000 7.575746 6.105254 2.525976 5.670938 3.798809 4.290206 3.186555 1.540936 4.315085 0.000000 2.416735 2.490947 4.990090 1.461265 3.821320 2.488194 6.184505 5.564247 6.389123 6.592831 0.000000 1.394744 1.253022 5.517729 2.534962 4.565933 3.154425 6.889318 5.714796 7.311134 6.580207 1.544022 0.000000 1.498807 2.786600 7.578795 4.986252 6.858308 5.397291 9.014627 7.557586 9.424173 8.094654 3.817832 2.466244 0.000000 2.491450 3.371175 7.428405 5.550739 6.995620 5.556780 8.875634 7.285528 9.295368 7.534444 4.563911 3.244267 1.530921 0.000000 6.255077 5.269234 2.124264 2.733346 1.103765 2.156734 2.526695 3.390514 2.743903 4.634573 4.070927 5.111221 7.473354 7.706630 0.000000 6.031662 4.444155 2.163813 2.661694 1.121566 2.186736 3.010062 2.623089 3.957425 4.136168 4.079545 4.700748 7.030448 7.294422 1.781266 0.000000 4.363667 3.948263 2.790751 2.113098 2.164041 1.105951 3.894007 3.735975 3.938587 4.541386 2.713163 3.510067 5.547133 5.579779 2.435025 3.087953 0.000000 4.030672 2.762506 2.697866 2.172037 2.186189 1.115149 4.150359 2.888486 4.797521 3.788919 2.828107 2.908107 4.890705 4.861367 3.080666 2.610615 1.787405 0.000000 8.457514 7.079161 2.164115 5.089846 2.689098 4.186580 1.120337 2.934365 2.190173 3.895403 6.475867 7.242149 9.488031 9.489153 2.593035 2.844675 4.504022 4.645554 0.000000 8.714270 7.413693 2.105401 5.834027 3.397157 4.585015 1.105436 2.534994 2.161686 2.743444 7.057773 7.615331 9.605560 9.320431 3.604911 3.844667 4.687663 4.758146 1.781735 0.000000 7.662680 5.834355 2.163912 5.017205 2.947189 3.964788 2.669607 1.120288 4.183482 2.190454 6.238942 6.415071 8.328010 8.150472 3.755111 2.721283 4.619625 3.734027 2.716862 2.625880 0.000000 6.007737 4.229451 2.107881 3.915484 2.512385 2.802843 3.394934 1.105587 4.619976 2.162923 4.889329 4.828635 6.594769 6.369799 3.590980 2.503614 3.506568 2.193105 3.773844 3.610071 1.781278 0.000000 4.097668 2.811872 4.042430 1.029376 2.678190 2.088087 5.140704 4.475442 5.698242 5.815814 2.073966 2.779957 5.212901 5.883217 3.046156 2.412360 2.982789 2.529482 5.135264 6.035498 4.837699 3.846304 0.000000 7.821825 7.146591 2.826214 4.651867 2.915546 3.835102 2.205610 4.274883 1.105360 5.019914 5.769228 6.863251 9.062292 9.087199 2.169081 3.736004 3.536627 4.650805 2.576679 3.098959 4.668031 4.892952 5.156000 0.000000 8.130783 7.489477 2.775884 5.480924 3.586627 4.290164 2.181081 3.985204 1.103961 4.161346 6.448757 7.280250 9.210952 8.935715 3.333980 4.536169 3.812298 4.776705 3.106465 2.501186 4.577158 4.748644 6.065425 1.785988 0.000000 9.379154 8.527927 3.474641 6.249063 4.133349 5.262233 2.189102 4.625752 1.106341 5.027156 7.423709 8.389261 10.526239 10.399261 3.627638 4.797539 5.027513 5.877116 2.509571 2.502009 4.814279 5.526253 6.648792 1.784994 1.797226 0.000000 8.517559 7.121956 2.832373 6.391584 4.272923 4.986422 2.950941 2.206768 3.980254 1.105285 7.392480 7.524055 9.107315 8.536720 4.922480 4.666795 5.124802 4.662418 3.683527 2.173307 2.574887 3.100442 6.574093 4.865741 3.816457 4.492845 0.000000 7.035269 5.838395 2.774915 5.528128 3.952517 4.090990 3.616834 2.180474 4.442977 1.103869 6.258060 6.189789 7.526760 6.840445 4.769306 4.500525 4.130744 3.518339 4.503787 3.308423 3.106165 2.504648 5.835375 5.077015 4.042640 5.258008 1.785975 0.000000 7.950345 6.317251 3.476930 6.315597 4.609333 5.023974 4.153066 2.189188 5.377042 1.106308 7.180189 6.963893 8.291319 7.668286 5.529949 4.752099 5.393749 4.357021 4.712972 3.643423 2.512740 2.499730 6.338885 6.079375 5.258884 6.040893 1.784793 1.797278 0.000000 2.534971 3.260411 5.127263 2.113542 4.110834 2.715012 6.255194 5.860557 6.227385 6.730733 1.104708 2.161509 3.998739 4.552359 4.236078 4.626088 2.469964 3.129858 6.685980 7.114213 6.657389 5.299684 2.984176 5.585499 6.137337 7.263345 7.461546 6.251961 7.411869 0.000000 2.744124 3.081558 5.876297 2.113564 4.580801 3.428547 6.977855 6.488905 7.130494 7.607195 1.107956 2.145967 4.127045 5.151730 4.674522 4.699317 3.676483 3.860800 7.149192 7.913124 7.066580 5.817508 2.440525 6.400988 7.277771 8.112325 8.389930 7.327791 8.183971 1.769922 0.000000 2.124663 2.463408 7.663407 5.064510 6.903732 5.552621 9.118251 7.494723 9.683049 8.113917 4.058789 2.583084 1.104405 2.189913 7.589094 6.901444 5.908596 4.979159 9.494871 9.696892 8.150568 6.461133 5.070223 9.344317 9.566987 10.775663 9.168145 7.670685 8.206319 4.507412 4.295045 0.000000 2.058005 3.770838 8.546316 5.742664 7.766898 6.278997 9.954977 8.605536 10.271156 9.148195 4.436905 3.281384 1.101680 2.197816 8.297599 7.960004 6.346033 5.874289 10.426748 10.583348 9.384322 7.661186 6.001718 9.844176 10.040168 11.367827 10.143516 8.546792 9.371441 4.509904 4.541021 1.810497 0.000000 2.722343 4.045868 7.521001 5.744244 7.144158 5.665575 8.909332 7.534074 9.159021 7.695644 4.699071 3.639833 2.183456 1.103662 7.764225 7.597026 5.470190 5.076888 9.607528 9.356985 8.485000 6.722080 6.247883 8.935588 8.698962 10.252603 8.625818 6.889992 7.938686 4.422477 5.318930 3.106873 2.552547 0.000000 2.800422 2.910579 6.575536 5.124488 6.265155 4.920210 8.037635 6.307513 8.569351 6.505357 4.393519 3.070493 2.181741 1.102897 7.070488 6.543375 5.031187 4.084416 8.657719 8.415747 7.163651 5.384563 5.410920 8.454491 8.225206 9.666188 7.527946 5.844562 6.590140 4.473781 5.147041 2.512893 3.110613 1.795924 0.000000 3.446256 4.183152 8.355711 6.584531 7.982977 6.584258 9.814990 8.084865 10.295012 8.238015 5.609290 4.220249 2.170033 1.106002 8.740406 8.227882 6.646143 5.820771 10.429099 10.199082 8.916652 7.142154 6.841774 10.132556 9.916959 11.395269 9.258418 7.549650 8.253374 5.642189 6.136256 2.555528 2.538054 1.790122 1.788821 0.000000 1.0858856 0.2358941 0.2117090 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= 181 181 181 181 181 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 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= 8256 NPrTT= 40830 LenC2= 7336 LenP2D= 23366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.23D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -652.965350922777 -653.089672542303 -0.124321619526 -653.204222261339 -0.114549719036 -652.379715085101 0.824507176239 -653.229977097621 -0.850262012520 -653.318137522241 -0.088160424620 -653.320245253934 -0.002107731693 -653.320547525382 -0.000302271448 -653.320575668179 -0.000028142797 -653.320577549486 -0.000001881307 -653.320408755000 0.000168794485 -653.320408837325 -0.000000082325 -653.320408875596 -0.000000038271 -653.320408972575 -0.000000096979 -653.320408982060 -0.000000009485 -653.320408982248 -0.000000000188 -653.320408982267 -0.000000000018 -653.320408982279 -0.000000000012 -653.320408982 18 6.504487328866e+02 -3.391695943266e+03 1.153860216723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98337643e-01 -2.62400756e-01 -2.33510526e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004499309 0.014099093 -0.015654709 -0.020898985 -0.039051247 0.053632103 -0.008471147 0.003511019 0.017363313 0.004855697 -0.008567856 -0.009744296 0.001077228 -0.003056855 -0.016714875 -0.001058734 0.011937829 0.003155148 0.003868587 -0.008566532 -0.006882606 0.007961986 0.001344285 -0.008377661 -0.000564757 0.000685575 -0.003236303 0.000848354 -0.003408281 -0.001383725 -0.009875869 0.017212280 -0.001194852 0.012440267 0.034532812 -0.042219364 0.010183213 0.004015001 -0.000168319 -0.004519786 -0.009872120 -0.000566232 0.003798839 -0.006420618 0.000978293 -0.000322100 -0.002253430 0.005008838 -0.001154615 0.002621347 0.005105655 -0.000110535 -0.000404082 0.001284144 -0.000207852 0.001488441 0.004525160 0.003628856 0.004443523 0.000746680 -0.002711529 0.002270221 0.003222261 -0.004529428 0.001844390 -0.002151572 -0.001145565 0.001270070 0.002806682 0.001157814 0.005097725 0.001390416 0.001211237 -0.003841726 -0.001852674 -0.007478557 0.002750244 -0.000938670 -0.006034038 -0.000754557 -0.000025993 0.003582812 0.001417628 -0.001965182 -0.000044201 -0.006495416 0.004404759 -0.000261717 -0.001523818 0.007966535 0.000284189 -0.006813056 -0.000973589 0.002057030 -0.002494127 0.000172387 0.002294400 -0.006367144 0.003579018 0.001224117 0.002332024 -0.004636305 -0.000827205 0.000169411 0.002350215 0.005242685 -0.003152053 0.000995320 0.053632103 0.010142678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -653.330798294297 -653.330823817057 -0.000025522760 -653.330491659830 0.000332157227 -653.330488459469 0.000003200361 -653.330492268255 -0.000003808786 -653.330492377951 -0.000000109696 -653.330492400751 -0.000000022800 -653.330492404888 -0.000000004136 -653.330492404965 -0.000000000078 -653.330492404980 -0.000000000014 -653.330492405 10 6.500612803645e+02 -3.372802855394e+03 1.144661478980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 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 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 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2.703347 2.775317 3.014584 2.905227 2.959051 2.884039 2.800425 2.775750 2.932724 2.909910 2.791200 2.800109 2.717151 2.703959 2.560159 2.548164 2.608116 2.674729 2.661256 2.659639 2.642538 2.661974 2.570212 2.677043 2.581452 2.836028 2.726270 2.697152 2.744001 2.917288 2.886053 2.781631 2.875432 3.814386 3.541221 5.017844 5.291006 57.406246 57.406245 57.402035 57.405099 57.410643 57.391583 57.382626 57.378929 57.382568 57.384868 80.073464 80.072333 105.849913 105.841524 6.500612803645D+02 PT1937.200S 2018-04-24T16:11:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.249748 -0.221935 -0.113896 -0.267291 -0.362297 -0.387061 -0.315191 -0.321838 -0.690053 -0.695526 -0.534478 0.246442 -0.262917 -0.682677 0.218138 0.187583 0.224861 0.211980 0.186933 0.199911 0.189060 0.208443 0.258874 0.213681 0.231116 0.210242 0.209544 0.232850 0.211475 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H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85927 0.95191 0.89459 1.04258 1.15994 1.20897 0.21880 0.37532 0.41863 1.13253 0.85917 0.97502 0.85828 1.22283 1.11147 1.04277 0.42763 0.32740 0.30018 1.15940 0.83091 0.82816 0.76227 0.93302 0.91520 1.15930 0.09537 0.06895 0.35228 1.15933 0.83107 0.83382 0.73350 0.93144 1.15347 0.96783 0.13868 0.38681 0.13519 1.17435 0.81417 0.73231 0.63746 0.85379 0.86549 0.90796 0.06783 0.13928 0.18062 1.17435 0.81420 0.73469 0.61799 0.84647 0.86699 0.91181 0.04630 0.15567 0.19900 1.17436 0.81426 0.73441 0.61243 0.80253 0.91973 0.89809 0.09224 0.14530 0.12882 1.17436 0.81425 0.73409 0.61803 0.94158 0.81578 0.86281 0.18904 0.03456 0.14605 1.17426 0.81434 0.72736 0.67648 0.91546 0.90691 0.88088 0.21345 0.20302 0.16086 1.17426 0.81434 0.72748 0.67455 0.91842 0.87738 0.90706 0.22851 0.15294 0.19832 1.17428 0.81418 0.73126 0.66193 0.81793 0.89472 0.94348 0.08743 0.16951 0.22110 1.17473 0.81395 0.81432 0.25092 0.79194 0.84869 0.77250 0.07824 0.08785 0.10941 1.17445 0.81421 0.75116 0.60582 0.82830 0.78384 0.95970 0.13096 0.06245 0.15227 1.17423 0.81441 0.72815 0.67314 0.92965 0.87477 0.91364 0.22389 0.13542 0.19374 0.51630 0.26077 0.51236 0.30936 0.51511 0.26456 0.51406 0.27800 0.51287 0.30180 0.51810 0.27899 0.51269 0.30089 0.51763 0.26799 0.50347 0.23283 0.51227 0.27617 0.50914 0.26460 0.50962 0.28615 0.51242 0.28127 0.50911 0.26417 0.50958 0.28520 0.50849 0.24472 0.50846 0.23377 0.51033 0.25594 0.51607 0.26032 0.50854 0.26330 0.50845 0.24292 0.50700 0.27615 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.262431 -0.257279 -0.104864 -0.271141 -0.373258 -0.367484 -0.322161 -0.330550 -0.673027 -0.673268 -0.515835 0.257443 -0.263158 -0.661041 0.222931 0.178281 0.220324 0.207946 0.185328 0.202912 0.186416 0.214381 0.263701 0.211560 0.226257 0.204222 0.206314 0.226717 0.205225 0.246793 0.257767 0.233735 0.223603 0.228166 0.248627 0.216845 0.00000 4.07800196e-01 -2.02941822e-01 -5.58050819e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0365 -0.5158 -0.1418 1.1664 -72.9438 -88.0896 -89.9047 -2.3549 -2.8355 2.0079 10.7023 -4.4436 -6.2586 -2.3549 -2.8355 2.0079 87.2488 -10.5754 -26.9825 22.0528 -20.6211 -4.3812 8.2416 5.8901 -4.7892 8.2676 -5001.0105 -1138.3095 -423.0724 -85.0893 -80.0135 43.8724 8.5770 -133.4949 27.1114 -1067.2913 -1013.5661 -249.7781 18.1518 -35.9310 20.1844 0 -653.3304924 8.168E-9 2.106E-5 7.9568663,-3.3037269,-4.6531394,-1.7508181,-2.1081165,1.4927913 C01 [X(C10H22N2O2)] 0.4078002 -0.2029418 -0.0558051 @ -0.000032218 -0.000047047 0.000011008 -0.000004938 -0.000010270 0.000019381 -0.000021077 -0.000010281 -0.000043026 0.000016145 0.000039790 0.000027578 0.000002423 0.000008393 0.000042148 -0.000028010 -0.000081286 0.000018269 0.000009936 -0.000002590 0.000019999 -0.000004286 -0.000018144 -0.000000607 0.000012888 0.000010089 -0.000021992 -0.000022357 0.000020888 -0.000013260 0.000050538 -0.000027977 0.000037502 -0.000015125 0.000081722 -0.000037104 0.000036273 0.000028129 0.000014905 -0.000012311 -0.000012108 -0.000010024 0.000007094 -0.000001723 0.000017362 0.000009288 0.000024967 -0.000008688 0.000028791 0.000004372 -0.000011808 -0.000015113 0.000030793 -0.000020057 -0.000008706 -0.000006126 -0.000001633 -0.000010030 -0.000004608 -0.000008981 0.000010270 0.000000304 -0.000003243 0.000014699 -0.000008338 0.000007413 -0.000003983 -0.000005851 -0.000036010 -0.000025770 -0.000015007 -0.000016946 -0.000008348 0.000009162 0.000011468 0.000003594 -0.000004319 -0.000004499 0.000015434 -0.000013844 0.000000793 -0.000010542 -0.000005520 0.000020140 0.000003629 0.000003202 0.000000331 -0.000009142 0.000003935 -0.000009782 -0.000001356 0.000009483 -0.000002650 -0.000018460 -0.000007951 -0.000012525 0.000006999 -0.000002941 -0.000003448 0.000001173 -0.000003929 0.000025752 0.000019512 0.000021536 0.000002654 0.000003088 -0.000006906 -0.000010419 180.11919999999992 AuxInfo=1/0/N:9,10,14,7,8,13,6,5,11,12,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,13.1/rA:36OO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s11;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000292819 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:9,10,14,7,8,13,6,5,11,12,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,13.1/rA:36OO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s11;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8982.inp" -scrdir="/scratch/" chk=000292819-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292819 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000151 0.000038 0.033456 0.013276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.775390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 924.7496028853 184 424 184 56 56 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 0 180.11919999999992 AuxInfo=1/0/N:9,10,14,7,8,13,6,5,11,12,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,13.1/rA:36OO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s11;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337351 0.000000 6.648135 5.357680 0.000000 3.719665 2.924740 3.798195 0.000000 5.780319 4.523041 1.483872 2.477419 0.000000 4.284009 3.317303 2.506304 1.482026 1.541897 0.000000 8.012828 6.786914 1.487206 4.913484 2.479402 3.771266 0.000000 6.878184 5.239895 1.488990 4.459137 2.472630 3.213755 2.480302 0.000000 8.291277 7.461113 2.523309 5.247101 3.161913 4.192169 1.540565 3.814561 0.000000 7.575746 6.105254 2.525976 5.670939 3.798809 4.290206 3.186556 1.540936 4.315086 0.000000 2.416734 2.490947 4.990090 1.461265 3.821320 2.488194 6.184506 5.564247 6.389123 6.592832 0.000000 1.394743 1.253022 5.517729 2.534962 4.565933 3.154425 6.889318 5.714795 7.311134 6.580208 1.544022 0.000000 1.498807 2.786599 7.578794 4.986252 6.858308 5.397291 9.014627 7.557585 9.424174 8.094654 3.817832 2.466244 0.000000 2.491450 3.371175 7.428405 5.550740 6.995620 5.556780 8.875634 7.285528 9.295368 7.534445 4.563912 3.244267 1.530921 0.000000 6.255076 5.269234 2.124263 2.733346 1.103764 2.156733 2.526694 3.390514 2.743903 4.634573 4.070927 5.111220 7.473354 7.706630 0.000000 6.031662 4.444155 2.163812 2.661695 1.121566 2.186736 3.010061 2.623088 3.957424 4.136168 4.079546 4.700748 7.030449 7.294423 1.781266 0.000000 4.363667 3.948263 2.790751 2.113098 2.164041 1.105952 3.894007 3.735975 3.938588 4.541387 2.713163 3.510067 5.547133 5.579780 2.435025 3.087954 0.000000 4.030672 2.762506 2.697865 2.172037 2.186189 1.115149 4.150359 2.888485 4.797521 3.788920 2.828107 2.908107 4.890706 4.861367 3.080665 2.610615 1.787405 0.000000 8.457514 7.079161 2.164115 5.089846 2.689099 4.186581 1.120337 2.934364 2.190173 3.895403 6.475868 7.242149 9.488031 9.489154 2.593036 2.844675 4.504023 4.645554 0.000000 8.714270 7.413693 2.105402 5.834027 3.397157 4.585015 1.105436 2.534994 2.161686 2.743444 7.057773 7.615332 9.605560 9.320431 3.604911 3.844666 4.687663 4.758146 1.781734 0.000000 7.662679 5.834355 2.163912 5.017205 2.947189 3.964788 2.669607 1.120288 4.183482 2.190453 6.238942 6.415071 8.328010 8.150472 3.755112 2.721282 4.619625 3.734026 2.716862 2.625881 0.000000 6.007736 4.229451 2.107881 3.915484 2.512385 2.802843 3.394934 1.105586 4.619976 2.162923 4.889329 4.828635 6.594769 6.369800 3.590979 2.503614 3.506568 2.193105 3.773844 3.610071 1.781278 0.000000 4.097667 2.811873 4.042430 1.029376 2.678191 2.088087 5.140704 4.475442 5.698242 5.815815 2.073966 2.779957 5.212901 5.883217 3.046156 2.412361 2.982790 2.529482 5.135265 6.035498 4.837700 3.846305 0.000000 7.821825 7.146592 2.826215 4.651868 2.915546 3.835102 2.205610 4.274884 1.105360 5.019914 5.769228 6.863251 9.062293 9.087200 2.169082 3.736005 3.536628 4.650806 2.576680 3.098959 4.668032 4.892953 5.156001 0.000000 8.130782 7.489476 2.775884 5.480925 3.586627 4.290164 2.181081 3.985204 1.103962 4.161346 6.448757 7.280249 9.210952 8.935715 3.333980 4.536169 3.812298 4.776704 3.106466 2.501186 4.577158 4.748644 6.065425 1.785988 0.000000 9.379154 8.527927 3.474641 6.249063 4.133349 5.262233 2.189102 4.625752 1.106341 5.027156 7.423709 8.389261 10.526239 10.399261 3.627638 4.797539 5.027513 5.877115 2.509571 2.502008 4.814279 5.526253 6.648793 1.784994 1.797226 0.000000 8.517558 7.121955 2.832373 6.391583 4.272922 4.986421 2.950941 2.206768 3.980254 1.105284 7.392480 7.524054 9.107314 8.536719 4.922479 4.666794 5.124802 4.662417 3.683527 2.173308 2.574887 3.100441 6.574093 4.865741 3.816456 4.492844 0.000000 7.035269 5.838396 2.774916 5.528128 3.952517 4.090991 3.616835 2.180475 4.442977 1.103870 6.258060 6.189789 7.526760 6.840445 4.769305 4.500525 4.130744 3.518340 4.503787 3.308423 3.106165 2.504648 5.835376 5.077016 4.042639 5.258009 1.785974 0.000000 7.950345 6.317251 3.476931 6.315597 4.609333 5.023974 4.153066 2.189189 5.377042 1.106307 7.180190 6.963893 8.291319 7.668286 5.529949 4.752099 5.393750 4.357020 4.712972 3.643423 2.512739 2.499730 6.338886 6.079375 5.258884 6.040893 1.784792 1.797278 0.000000 2.534971 3.260411 5.127262 2.113542 4.110833 2.715011 6.255193 5.860556 6.227384 6.730733 1.104708 2.161509 3.998739 4.552359 4.236077 4.626088 2.469963 3.129858 6.685980 7.114213 6.657388 5.299683 2.984176 5.585499 6.137336 7.263344 7.461545 6.251961 7.411868 0.000000 2.744124 3.081558 5.876297 2.113563 4.580801 3.428547 6.977855 6.488905 7.130494 7.607196 1.107955 2.145967 4.127045 5.151731 4.674522 4.699318 3.676482 3.860800 7.149193 7.913124 7.066581 5.817508 2.440525 6.400989 7.277771 8.112325 8.389930 7.327792 8.183971 1.769922 0.000000 2.124662 2.463408 7.663407 5.064510 6.903732 5.552621 9.118252 7.494722 9.683050 8.113918 4.058789 2.583084 1.104404 2.189913 7.589094 6.901445 5.908596 4.979160 9.494872 9.696892 8.150568 6.461133 5.070223 9.344317 9.566986 10.775663 9.168145 7.670685 8.206320 4.507412 4.295046 0.000000 2.058006 3.770838 8.546316 5.742665 7.766898 6.278997 9.954977 8.605536 10.271156 9.148196 4.436905 3.281384 1.101680 2.197817 8.297599 7.960005 6.346033 5.874289 10.426749 10.583348 9.384323 7.661187 6.001718 9.844177 10.040168 11.367828 10.143515 8.546792 9.371442 4.509905 4.541021 1.810497 0.000000 2.722343 4.045867 7.521000 5.744244 7.144158 5.665575 8.909332 7.534074 9.159021 7.695644 4.699071 3.639833 2.183456 1.103662 7.764224 7.597026 5.470190 5.076888 9.607528 9.356986 8.485000 6.722080 6.247883 8.935588 8.698961 10.252603 8.625817 6.889992 7.938686 4.422477 5.318929 3.106873 2.552547 0.000000 2.800423 2.910578 6.575536 5.124489 6.265155 4.920211 8.037636 6.307513 8.569352 6.505358 4.393519 3.070493 2.181741 1.102897 7.070488 6.543376 5.031188 4.084417 8.657720 8.415748 7.163651 5.384563 5.410921 8.454492 8.225206 9.666188 7.527946 5.844563 6.590140 4.473782 5.147041 2.512893 3.110613 1.795925 0.000000 3.446256 4.183151 8.355710 6.584531 7.982976 6.584257 9.814990 8.084865 10.295012 8.238015 5.609290 4.220249 2.170033 1.106001 8.740405 8.227882 6.646143 5.820771 10.429099 10.199082 8.916651 7.142154 6.841774 10.132556 9.916958 11.395269 9.258417 7.549650 8.253374 5.642189 6.136255 2.555528 2.538054 1.790123 1.788821 0.000000 C10H22N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:9,10,14,7,8,13,6,5,11,12,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,13.1/rA:36OO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s11;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0858855 0.2358941 0.2117090 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= 8256 NPrTT= 40830 LenC2= 7336 LenP2D= 23366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.23D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -652.974558588512 -653.092395369086 -0.117836780573 -653.162129822318 -0.069734453233 -652.587445569759 0.574684252560 -653.280783291341 -0.693337721582 -653.313844770985 -0.033061479644 -653.329900151305 -0.016055380321 -653.330606823100 -0.000706671795 -653.330626680369 -0.000019857269 -653.330500509950 0.000126170419 -653.330500524372 -0.000000014422 -653.330500699922 -0.000000175550 -653.330500716084 -0.000000016162 -653.330500722586 -0.000000006502 -653.330500723318 -0.000000000732 -653.330500723359 -0.000000000040 -653.330500723372 -0.000000000013 -653.330500723 17 6.500613091970e+02 -3.372802890918e+03 1.144661478112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024891. 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= 17020 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= 7.17D-15 1.00D-09 XBig12= 1.25D+02 3.62D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.17D-15 1.00D-09 XBig12= 2.04D+01 1.65D+00. 108 vectors produced by pass 2 Test12= 7.17D-15 1.00D-09 XBig12= 4.67D-02 2.24D-02. 108 vectors produced by pass 3 Test12= 7.17D-15 1.00D-09 XBig12= 1.08D-05 3.77D-04. 43 vectors produced by pass 4 Test12= 7.17D-15 1.00D-09 XBig12= 3.98D-10 2.25D-06. 3 vectors produced by pass 5 Test12= 7.17D-15 1.00D-09 XBig12= 1.74D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 478 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.544 3.916 128.944 3.264 -2.300 111.609 209.960 -0.514 199.104 14.883 -14.394 196.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1608.200S 2018-04-24T16:18:26.000+02:00 -18.80425 -18.76137 -13.98151 -13.97711 -10.02361 -9.95726 -9.93627 -9.91073 -9.91018 -9.90886 -9.90798 -9.89524 -9.87543 -9.87540 -1.00486 -0.92920 -0.83110 -0.81806 -0.70756 -0.67998 -0.67813 -0.64552 -0.61212 -0.57680 -0.55109 -0.54519 -0.50143 -0.49439 -0.45876 -0.43918 -0.42681 -0.41996 -0.41519 -0.40166 -0.39507 -0.38628 -0.38247 -0.37592 -0.36213 -0.35818 -0.34895 -0.33465 -0.32855 -0.32396 -0.31967 -0.31653 -0.30534 -0.29938 -0.29900 -0.29379 -0.28082 -0.27839 -0.25639 -0.23139 -0.17151 -0.15140 -0.04416 0.04877 0.06769 0.08743 0.09109 0.09808 0.10177 0.10467 0.11045 0.12075 0.12227 0.12836 0.13607 0.14441 0.14820 0.15304 0.16040 0.16311 0.16792 0.17118 0.17388 0.18191 0.18313 0.18718 0.19153 0.19443 0.19522 0.19960 0.20606 0.20696 0.21458 0.22105 0.22630 0.23774 0.24691 0.25460 0.26436 0.26984 0.27614 0.28158 0.28646 0.29474 0.30393 0.31176 0.32155 0.32718 0.33111 0.34377 0.34932 0.36319 0.37460 0.38118 0.39099 0.40454 0.41820 0.42622 0.43440 0.44909 0.45663 0.47664 0.48659 0.49695 0.50252 0.51189 0.52546 0.54191 0.60812 0.64414 0.66631 0.67191 0.73242 0.77219 0.77495 0.80110 0.81556 0.84227 0.84805 0.85822 0.88244 0.89436 0.90507 0.92093 0.92371 0.93100 0.95668 0.97310 0.97968 0.99872 1.01790 1.03414 1.05274 1.05855 1.07452 1.08386 1.08978 1.09388 1.09772 1.11159 1.11579 1.12480 1.12913 1.15875 1.18389 1.20598 1.22463 1.23973 1.30726 1.34263 1.37745 1.39050 1.50215 1.54780 1.66748 1.72285 22.38036 22.48240 22.51043 22.55673 22.56299 22.60836 22.61139 22.64070 22.65342 22.66512 31.49840 31.55152 41.50302 41.54261 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.262433 -0.257283 -0.104923 -0.271086 -0.373122 -0.367576 -0.322136 -0.330528 -0.673119 -0.673268 -0.515868 0.257486 -0.263173 -0.661006 0.222904 0.178255 0.220354 0.207938 0.185336 0.202915 0.186419 0.214369 0.263682 0.211574 0.226279 0.204243 0.206312 0.226713 0.205222 0.246796 0.257774 0.233729 0.223610 0.228159 0.248615 0.216840 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.262433 -0.257283 -0.104923 -0.007404 0.028037 0.060716 0.066114 0.070259 -0.031024 -0.035022 -0.011298 0.257486 0.194166 0.032608 0.00000 4.07950019e-01 1.93733674e-01 8.13947034e-02 1.55543594e+02 3.91573658e+00 1.28944315e+02 3.26440498e+00 -2.30002179e+00 1.11609225e+02 -6.4573 -5.1938 -0.0006 -0.0005 0.0007 6.7098 20.9496 24.4439 37.0761 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 20.5209 24.1335 36.9086 64.4937 70.8913 73.4812 82.8366 96.2512 133.2715 156.0467 184.5772 204.5653 211.4898 238.8176 244.8176 285.2999 303.8662 316.0322 331.5003 387.6252 423.5136 451.1877 467.0484 514.9451 544.5653 633.1479 685.4810 745.1921 785.9891 793.8700 795.3071 810.7038 819.8901 865.0905 912.8066 926.7774 985.2720 1009.3476 1028.2616 1056.3377 1074.6590 1081.5280 1084.8459 1092.6957 1096.0555 1115.1661 1126.9928 1154.9901 1156.4897 1186.0209 1207.3312 1223.6467 1265.9711 1278.4624 1280.1598 1290.7825 1295.0888 1316.0102 1332.8630 1355.3789 1362.4776 1366.9625 1386.0363 1386.9358 1388.4652 1393.3322 1425.8465 1458.2303 1458.9693 1462.4269 1464.6767 1465.5847 1470.3756 1474.2930 1480.5867 1484.6204 1485.1602 1489.8890 1491.8846 1636.4436 2837.3888 2847.1412 2860.5561 2909.1249 2981.7985 2982.4112 2990.1064 2993.2527 3027.1166 3027.4708 3028.0587 3029.8064 3059.9393 3061.0452 3073.6814 3075.1439 3088.2537 3090.7890 3091.4278 3093.2207 3119.2400 3443.9032 3.4253 3.9681 4.4892 2.6384 3.5642 2.6916 2.0112 2.8361 2.5064 1.8860 1.8689 1.4336 1.5368 1.5979 1.8476 1.8359 2.3734 3.0140 2.5195 3.2420 2.7102 2.6344 3.1893 3.4952 2.9375 2.1936 2.1263 2.5010 1.8427 1.1792 1.1410 1.2439 1.9919 3.5224 1.9934 2.2056 2.3281 2.6250 2.0342 2.7139 1.9196 1.9804 2.2101 2.5483 2.1950 3.0416 2.3131 1.7163 1.7390 2.6842 2.2842 1.5838 1.2484 1.1180 1.1179 1.2318 1.2394 1.3328 1.3206 1.2817 1.3285 1.3393 1.2639 1.2683 1.3361 1.2320 1.0975 1.0943 1.0706 1.0533 1.0431 1.1876 1.0587 1.0602 1.0577 1.0530 1.0639 1.0744 1.0877 8.6651 1.0719 1.0721 1.0712 1.0690 1.0357 1.0357 1.0633 1.0362 1.0887 1.0865 1.0598 1.0883 1.0976 1.0895 1.0984 1.0979 1.0974 1.1003 1.1002 1.1033 1.1058 1.0736 0.0008 0.0014 0.0036 0.0065 0.0106 0.0086 0.0081 0.0155 0.0262 0.0271 0.0375 0.0353 0.0405 0.0537 0.0652 0.0880 0.1291 0.1774 0.1631 0.2870 0.2864 0.3160 0.4099 0.5461 0.5133 0.5181 0.5887 0.8183 0.6707 0.4379 0.4252 0.4817 0.7889 1.5531 0.9786 1.1162 1.3315 1.5757 1.2672 1.7842 1.3062 1.3648 1.5325 1.7927 1.5537 2.2286 1.7310 1.3489 1.3703 2.2246 1.9618 1.3972 1.1788 1.0766 1.0794 1.2092 1.2248 1.3599 1.3823 1.3873 1.4531 1.4744 1.4306 1.4374 1.5176 1.4092 1.3146 1.3710 1.3426 1.3272 1.3185 1.5029 1.3486 1.3577 1.3661 1.3675 1.3826 1.4051 1.4264 13.6718 5.0845 5.1206 5.1644 5.3303 5.4258 5.4275 5.6010 5.4698 5.8780 5.8675 5.7252 5.8863 6.0552 6.0149 6.1139 6.1170 6.1665 6.1928 6.1951 6.2196 6.3392 7.5023 0.3698 0.3665 0.7537 0.1499 0.4251 0.5365 0.3122 0.2579 5.6648 3.8188 0.9366 0.6428 1.0263 10.3491 1.3331 1.5514 12.7696 12.8757 0.8404 12.8081 7.8612 6.3028 1.3000 8.0731 11.6400 42.1555 112.2280 8.6066 8.2473 7.1699 4.6462 3.6607 2.4876 18.2155 0.7004 21.2306 5.6762 40.2440 21.1303 14.5774 20.7748 21.1318 7.7791 8.1386 50.5628 199.9653 162.6839 7.1091 24.5343 8.8489 32.4782 22.6483 3.4577 3.0120 0.6116 18.3254 18.8377 6.6510 4.3196 1.7433 2.8580 4.1235 16.0668 22.2040 6.0957 22.2627 28.8597 10.1978 5.3459 7.2133 15.1020 21.1594 1.6261 2.3315 15.4698 9.3981 10.4097 16.3668 4.6125 149.6876 56.3574 33.2147 239.1724 65.8886 38.6291 26.7499 29.3803 18.4288 15.2241 11.6419 34.7180 24.5974 10.8784 32.6406 38.4858 82.0885 37.5969 35.8717 49.4699 0.4740 34.9711 0.3524 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.03 0.01 0.04 0.04 0.00 0.00 0.01 -0.01 0.00 0.03 -0.12 -0.02 -0.01 -0.02 0.01 0.02 -0.09 0.02 -0.01 0.13 -0.07 -0.04 -0.10 0.15 0.07 0.21 -0.05 0.00 -0.15 0.00 -0.01 -0.11 0.01 0.00 -0.03 -0.02 -0.01 0.10 -0.05 -0.06 0.16 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