Gaussian 09 GINC-KIMIK2034 CBGUSER 000118117 EM64L-G09RevD.01 3-Oct-2017 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 288.1708999999998 0 1 AuxInfo=1/0/N:10,11,22,20,21,18,19,14,15,8,16,13,9,12,17,7,6,3,1,2,5,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1,20.1,21.1/rA:42OO1O1OO1NNCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s7s13;s4;s15;s4s5s7;s16;s16;s18;s19;s20s21;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s7;s1;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31502.inp" -scrdir="/scratch/" chk=000118117.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 000118117 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 16 16 16 16 16 14 14 12 12 12 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 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 R41 R42 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 12 35 12 13 15 17 17 9 13 31 14 17 34 9 10 11 23 12 24 25 26 27 28 29 30 14 32 33 16 36 37 18 19 20 38 21 39 22 40 22 41 42 1.3749 0.9957 1.2064 1.2177 1.4674 1.38 1.2202 1.4703 1.3881 1.0322 1.4703 1.387 1.0177 1.5598 1.5291 1.5285 1.1223 1.5304 1.1359 1.0975 1.0961 1.0969 1.1052 1.0951 1.0989 1.5413 1.1177 1.1176 1.5008 1.1078 1.1069 1.4021 1.4023 1.3967 1.0994 1.3979 1.0889 1.399 1.0892 1.3985 1.089 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 9 9 13 14 14 17 9 9 9 10 10 11 6 6 6 8 8 12 8 8 8 25 25 26 8 8 8 28 28 29 1 1 2 3 3 6 7 7 7 13 13 32 4 4 4 16 16 36 15 15 18 4 4 5 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 4 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 17 13 31 31 17 34 34 10 11 23 11 23 23 8 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 9 9 6 14 14 13 32 33 32 33 33 16 36 37 36 37 37 18 19 19 5 7 7 20 38 38 21 39 39 22 40 40 22 41 41 21 42 42 112.4838 116.3768 121.0713 116.4759 121.8223 120.5225 118.2881 120.7115 109.5458 112.1493 106.6281 111.4061 108.3658 108.5574 113.2157 109.698 108.9191 109.2093 108.8845 106.7035 111.9575 111.1604 111.9794 107.0611 107.098 107.3028 112.1746 111.1619 112.0288 107.0583 106.7226 107.3944 119.9057 112.1272 127.9512 123.0238 122.3762 114.5446 111.9073 109.0723 110.4877 108.0388 110.4828 106.6711 109.1839 109.435 100.6928 112.737 113.8525 110.218 119.9801 120.1401 119.8787 124.2908 108.3848 127.3029 119.9846 119.9772 120.0359 119.9235 120.2856 119.7906 120.1242 119.8333 120.0424 120.1338 119.8681 119.998 119.9512 120.0426 120.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 17 17 17 15 15 13 13 13 31 31 31 9 9 31 31 17 17 17 34 34 34 14 14 34 34 10 10 10 11 11 11 23 23 23 9 9 9 11 11 11 23 23 23 9 9 9 10 10 10 23 23 23 6 6 8 8 24 24 3 3 3 6 6 6 4 4 36 36 37 37 15 15 19 19 15 15 18 18 16 16 38 38 16 16 39 39 18 18 40 40 19 19 41 41 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 15 15 15 17 17 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 2 9 16 36 37 5 7 8 12 24 8 12 24 3 14 3 14 13 32 33 13 32 33 4 5 4 5 6 12 24 6 12 24 6 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 2 1 2 1 2 7 32 33 7 32 33 18 19 18 19 18 19 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 42 -2.3585 178.9836 91.5171 -32.312 -148.3888 3.2524 -178.3285 118.4653 -119.2708 -2.8202 -52.5932 69.6708 -173.8787 3.5699 -179.081 174.146 -8.505 -75.4656 165.05 48.0997 96.6603 -22.824 -139.7743 -176.6746 1.6833 11.3914 -170.2506 -71.3741 166.09 49.931 52.8663 -69.6697 174.1713 171.5631 49.0272 -67.1319 64.6071 -175.7055 -55.6955 -60.0659 59.6214 179.6314 -179.4281 -59.7408 60.2692 -74.4779 165.6902 45.5286 48.7216 -71.1103 168.7281 167.9698 48.1379 -72.0237 -37.7265 143.7489 86.8926 -91.632 -155.5656 25.9098 -102.731 17.3595 133.701 79.9008 -160.0088 -43.6672 -78.7154 101.6833 43.1409 -136.4605 169.6533 -9.9481 -178.9171 1.6337 0.6853 -178.7639 178.9107 -1.2712 -0.691 179.1271 -0.2199 179.7124 179.229 -0.8387 0.2319 -179.8747 -179.5871 0.3064 -0.2406 179.8561 179.8273 -0.0761 0.2344 -179.8622 -179.6589 0.2445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13168 LenP2D= 41452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.55D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00220 0.00361 0.00410 0.00427 0.00562 0.00671 0.00777 0.00941 0.01259 0.01391 0.01550 0.02006 0.02034 0.02079 0.02092 0.02105 0.02107 0.02113 0.02116 0.02121 0.02233 0.03047 0.03362 0.03634 0.03850 0.04226 0.04683 0.05024 0.05090 0.05394 0.05501 0.05537 0.05629 0.05636 0.05727 0.06291 0.06425 0.06676 0.07049 0.08300 0.10187 0.11900 0.13924 0.14007 0.14828 0.15674 0.15925 0.15978 0.15994 0.16000 0.16001 0.16004 0.16023 0.16033 0.16053 0.16093 0.16130 0.16235 0.16989 0.17195 0.17745 0.19358 0.21983 0.22004 0.22052 0.22177 0.22743 0.23576 0.24411 0.24715 0.25031 0.25138 0.25319 0.25797 0.25974 0.27241 0.28397 0.28593 0.29575 0.29607 0.30039 0.31107 0.31522 0.31905 0.32302 0.32676 0.32955 0.33012 0.33225 0.33777 0.33900 0.33992 0.34089 0.34183 0.34400 0.34909 0.34934 0.34943 0.34992 0.35154 0.35650 0.36709 0.41661 0.41876 0.43097 0.44694 0.45330 0.45725 0.45818 0.46476 0.47330 0.47771 0.48445 0.49702 0.53855 0.65933 0.86831 0.95324 1.01820 RFO step: Lambda=-3.68042298D-08. 1 2 0.00107602 0.00000063 0.00000038 0.00000004 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 R38 R39 R40 R41 R42 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 2.64665 1.88193 2.36264 2.40025 2.84742 2.64201 2.39650 2.76542 2.60679 1.94727 2.78069 2.59486 1.92786 2.97121 2.91669 2.92100 2.09395 2.88716 2.09493 2.08896 2.08868 2.08762 2.08930 2.08836 2.09029 2.92367 2.07997 2.08989 2.85761 2.08460 2.08134 2.68004 2.68065 2.66952 2.07124 2.66869 2.07307 2.67258 2.07062 2.67401 2.07045 2.07077 1.90279 2.02448 2.11359 2.10122 2.06519 2.12350 2.09683 2.06250 1.92126 1.95656 1.83798 1.94544 1.90371 1.89500 1.99060 1.97107 1.85320 1.90606 1.86881 1.86636 1.93397 1.92392 1.94759 1.88229 1.88123 1.89286 1.94278 1.91931 1.95322 1.87373 1.89330 1.87863 2.12949 1.97824 2.17505 2.16431 2.12286 1.99570 2.00265 1.89624 1.89406 1.86507 1.90221 1.90162 1.95329 1.87949 1.78667 1.95202 1.95472 1.92984 2.10056 2.10241 2.08021 2.18132 1.92384 2.17789 2.10100 2.07974 2.10242 2.10325 2.08594 2.09399 2.09623 2.09175 2.09520 2.09390 2.09435 2.09492 2.09177 2.09642 2.09499 -0.01194 -3.12417 1.58444 -0.56779 -2.60256 0.04929 -3.10976 1.89821 -2.19535 -0.15545 -1.33051 0.85911 2.89902 -0.03938 3.07566 -3.09560 0.01944 -1.44162 2.75572 0.69043 1.72881 -0.35703 -2.42233 -3.00784 0.11634 0.10546 -3.05354 -1.06015 2.99946 0.98452 1.11592 -1.10765 -3.12260 -3.10986 0.94976 -1.06519 1.13251 -3.06837 -0.96398 -1.04994 1.03236 3.13675 3.14098 -1.05990 1.04449 -1.08294 3.12599 1.03895 1.07968 -0.99457 -3.08162 -3.10611 1.10283 -0.98421 -0.11334 3.05851 2.12121 -0.99012 -2.14546 1.02640 -2.00424 0.09889 2.15133 1.16321 -3.01685 -0.96442 -1.66655 1.47991 0.44417 -2.69256 2.62171 -0.51502 -3.13941 0.01066 -0.00262 -3.13573 3.14106 -0.00205 0.00427 -3.13884 0.00071 3.14039 3.13371 -0.00980 -0.00401 -3.14032 3.13912 0.00280 -0.00041 3.13892 -3.14008 -0.00075 0.00204 -3.13729 3.13835 -0.00098 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 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0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00006 0.00002 0.00004 0.00000 0.00014 -0.00007 -0.00004 -0.00004 0.00002 -0.00002 -0.00008 0.00007 0.00001 0.00003 -0.00009 -0.00004 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00003 0.00007 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00008 0.00002 -0.00006 0.00007 -0.00013 0.00011 0.00001 0.00005 0.00011 -0.00006 -0.00003 -0.00007 0.00000 0.00006 -0.00013 0.00008 -0.00008 -0.00010 0.00018 0.00001 -0.00010 0.00001 -0.00002 -0.00008 0.00018 -0.00007 -0.00005 0.00001 0.00006 -0.00003 0.00009 -0.00003 -0.00002 0.00004 0.00004 -0.00001 -0.00002 -0.00022 0.00008 0.00003 -0.00008 0.00016 0.00004 -0.00010 -0.00001 0.00000 0.00007 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00008 0.00031 0.00075 0.00073 0.00071 0.00016 0.00020 -0.00138 -0.00155 -0.00135 -0.00098 -0.00115 -0.00095 -0.00005 0.00009 -0.00043 -0.00030 -0.00014 0.00005 -0.00006 -0.00005 0.00014 0.00003 -0.00035 -0.00031 -0.00044 -0.00039 0.00005 0.00024 0.00013 0.00013 0.00032 0.00020 0.00015 0.00034 0.00022 0.00109 0.00101 0.00118 0.00094 0.00086 0.00103 0.00100 0.00092 0.00109 0.00014 0.00015 0.00006 0.00026 0.00027 0.00018 0.00015 0.00016 0.00007 -0.00165 -0.00141 -0.00173 -0.00149 -0.00179 -0.00156 0.00089 0.00079 0.00088 0.00076 0.00066 0.00075 0.00053 0.00041 0.00050 0.00038 0.00058 0.00046 -0.00013 -0.00005 -0.00001 0.00007 0.00013 0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00008 -0.00007 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 2.64669 1.88191 2.36265 2.40030 2.84743 2.64206 2.39650 2.76556 2.60672 1.94723 2.78065 2.59488 1.92785 2.97114 2.91676 2.92101 2.09398 2.88707 2.09489 2.08897 2.08868 2.08759 2.08930 2.08834 2.09026 2.92374 2.07997 2.08987 2.85762 2.08461 2.08134 2.68006 2.68065 2.66952 2.07124 2.66868 2.07308 2.67258 2.07062 2.67401 2.07045 2.07077 1.90280 2.02440 2.11361 2.10117 2.06525 2.12337 2.09695 2.06252 1.92131 1.95667 1.83792 1.94541 1.90364 1.89500 1.99066 1.97094 1.85329 1.90598 1.86871 1.86654 1.93398 1.92382 1.94760 1.88227 1.88115 1.89304 1.94271 1.91926 1.95323 1.87378 1.89327 1.87872 2.12946 1.97822 2.17509 2.16435 2.12284 1.99568 2.00243 1.89632 1.89409 1.86499 1.90237 1.90166 1.95318 1.87949 1.78667 1.95209 1.95472 1.92986 2.10054 2.10242 2.08021 2.18130 1.92380 2.17794 2.10099 2.07974 2.10243 2.10325 2.08590 2.09403 2.09624 2.09177 2.09518 2.09389 2.09437 2.09491 2.09178 2.09643 2.09497 -0.01186 -3.12386 1.58519 -0.56706 -2.60185 0.04944 -3.10955 1.89683 -2.19691 -0.15680 -1.33149 0.85796 2.89807 -0.03943 3.07574 -3.09604 0.01914 -1.44176 2.75577 0.69036 1.72876 -0.35689 -2.42230 -3.00819 0.11604 0.10502 -3.05394 -1.06010 2.99971 0.98464 1.11605 -1.10733 -3.12240 -3.10971 0.95009 -1.06497 1.13360 -3.06736 -0.96280 -1.04900 1.03322 3.13778 -3.14120 -1.05898 1.04558 -1.08280 3.12614 1.03901 1.07994 -0.99431 -3.08144 -3.10595 1.10299 -0.98414 -0.11499 3.05710 2.11948 -0.99162 -2.14725 1.02484 -2.00335 0.09968 2.15221 1.16396 -3.01619 -0.96366 -1.66602 1.48032 0.44467 -2.69218 2.62229 -0.51455 -3.13954 0.01061 -0.00263 -3.13566 3.14119 -0.00195 0.00429 -3.13886 0.00071 3.14039 3.13363 -0.00987 -0.00402 -3.14033 3.13913 0.00282 -0.00040 3.13892 -3.14008 -0.00076 0.00204 -3.13728 3.13836 -0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.005681 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.529735e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 12 35 12 13 15 17 17 9 13 31 14 17 34 9 10 11 23 12 24 25 26 27 28 29 30 14 32 33 16 36 37 18 19 20 38 21 39 22 40 22 41 42 1.4005 0.9959 1.2503 1.2702 1.5068 1.3981 1.2682 1.4634 1.3795 1.0305 1.4715 1.3731 1.0202 1.5723 1.5434 1.5457 1.1081 1.5278 1.1086 1.1054 1.1053 1.1047 1.1056 1.1051 1.1061 1.5471 1.1007 1.1059 1.5122 1.1031 1.1014 1.4182 1.4185 1.4126 1.0961 1.4122 1.097 1.4143 1.0957 1.415 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 15 9 9 13 14 14 17 9 9 9 10 10 11 6 6 6 8 8 12 8 8 8 25 25 26 8 8 8 28 28 29 1 1 2 3 3 6 7 7 7 13 13 32 4 4 4 16 16 36 15 15 18 4 4 5 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 4 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 17 13 31 31 17 34 34 10 11 23 11 23 23 8 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 9 9 6 14 14 13 32 33 32 33 33 16 36 37 36 37 37 18 19 19 5 7 7 20 38 38 21 39 39 22 40 40 22 41 41 21 42 42 109.0217 115.994 121.0999 120.3912 118.3264 121.6677 120.1397 118.1726 110.08 112.1028 105.3083 111.4656 109.0747 108.5755 114.053 112.9338 106.1807 109.2092 107.0749 106.9344 110.8082 110.2326 111.5886 107.8471 107.7866 108.4526 111.3128 109.9684 111.911 107.3565 108.4781 107.6374 122.0106 113.3446 124.6214 124.0061 121.6307 114.3453 114.7434 108.6466 108.5218 106.8607 108.9888 108.9547 111.9151 107.6871 102.3685 111.8425 111.9969 110.5718 120.3534 120.459 119.187 124.9802 110.2278 124.7839 120.3785 119.1601 120.4596 120.5074 119.5156 119.977 120.1053 119.8485 120.046 119.9716 119.9977 120.03 119.8497 120.1158 120.0343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 35 35 17 17 17 15 15 13 13 13 31 31 31 9 9 31 31 17 17 17 34 34 34 14 14 34 34 10 10 10 11 11 11 23 23 23 9 9 9 11 11 11 23 23 23 9 9 9 10 10 10 23 23 23 6 6 8 8 24 24 3 3 3 6 6 6 4 4 36 36 37 37 15 15 19 19 15 15 18 18 16 16 38 38 16 16 39 39 18 18 40 40 19 19 41 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 15 15 15 17 17 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 2 9 16 36 37 5 7 8 12 24 8 12 24 3 14 3 14 13 32 33 13 32 33 4 5 4 5 6 12 24 6 12 24 6 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 2 1 2 1 2 7 32 33 7 32 33 18 19 18 19 18 19 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 -0.6841 -179.0016 90.782 -32.5318 -149.1157 2.8239 -178.1759 108.7594 -125.7845 -8.9064 -76.2325 49.2236 166.1017 -2.2565 176.2222 -177.3651 1.1136 -82.5988 157.8912 39.5584 99.0536 -20.4563 -138.7891 -172.3366 6.6659 6.0422 -174.9552 -60.7423 171.8566 56.4086 63.9374 -63.4637 -178.9117 -178.1818 54.4171 -61.0309 64.8882 -175.8046 -55.2321 -60.1571 59.1501 179.7227 -180.0349 -60.7277 59.8448 -62.048 179.106 59.5274 61.861 -56.9849 -176.5636 -177.9667 63.1874 -56.3913 -6.4938 175.2399 121.5363 -56.7299 -122.9255 58.8082 -114.8343 5.6659 123.2619 66.6469 -172.853 -55.257 -95.4861 84.7925 25.449 -154.2724 150.2132 -29.5082 -179.8751 0.6108 -0.1502 -179.6643 179.9695 -0.1177 0.2449 -179.8423 0.0407 179.9308 179.5484 -0.5614 -0.2296 -179.9271 179.858 0.1606 -0.0232 179.8471 -179.9131 -0.0428 0.1171 -179.7533 179.8145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:10,11,22,20,21,18,19,14,15,8,16,13,9,12,17,7,6,3,1,2,5,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1,20.1,21.1/rA:42OO1O1OO1NNCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s7s13;s4;s15;s4s5s7;s16;s16;s18;s19;s20s21;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s7;s1;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236005 0.000000 4.570412 4.546904 0.000000 6.610941 7.986285 5.248035 0.000000 4.438637 6.090656 4.456064 2.300139 0.000000 2.687118 3.550560 2.291695 4.535684 2.889742 0.000000 5.552257 6.686577 3.324904 2.243988 2.337524 3.156124 0.000000 3.185806 3.303557 3.963686 5.621361 4.181595 2.530356 5.034313 0.000000 2.411958 2.463432 2.821503 5.670050 4.053741 1.470304 4.494474 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-1248.1003 -215.5563 -742.0863 -225.1773 233.2588 -239.1626 299.5275 -1464.4906 -1216.7172 -584.8848 107.7068 -211.2490 -82.4256 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 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:10,11,22,20,21,18,19,14,15,8,16,13,9,12,17,7,6,3,1,2,5,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1,20.1,21.1/rA:42OO1O1OO1NNCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s7s13;s4;s15;s4s5s7;s16;s16;s18;s19;s20s21;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s7;s1;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319708 0.000000 4.497832 4.949693 0.000000 6.358875 7.898474 5.571479 0.000000 4.123302 5.936438 4.675946 2.365557 0.000000 2.657947 3.677731 2.340097 4.553259 2.955827 0.000000 5.292160 6.743615 3.489073 2.273262 2.341076 3.081565 0.000000 3.551880 3.029790 3.841678 5.922060 4.673705 2.547404 5.043119 0.000000 2.447771 2.463312 2.853109 5.797488 4.188848 1.463399 4.474165 1.572298 0.000000 4.850124 4.437273 3.587392 5.654076 5.004849 3.045727 4.754708 1.543446 2.553569 0.000000 3.650727 3.591174 4.970533 5.502807 4.225818 3.117628 5.203553 1.545725 2.586564 2.552956 0.000000 1.400546 1.250257 4.045122 6.718648 4.734706 2.493636 5.528513 2.527268 1.527820 3.887052 3.056760 0.000000 3.761504 4.715331 1.270156 4.540419 3.420389 1.379455 2.542564 3.532936 2.475858 3.523164 4.325166 3.605359 0.000000 4.557507 5.988600 2.463353 3.668508 2.879926 2.460919 1.471478 4.814111 3.843456 4.726360 5.281717 4.791481 1.547139 0.000000 6.746951 8.327115 6.791073 1.506789 2.803916 5.384469 3.660611 6.436397 6.487223 6.351725 5.661103 7.210521 5.678901 4.939266 0.000000 6.877456 8.125743 7.084110 2.501589 3.475924 5.547764 4.421373 5.970223 6.381236 5.837309 5.009653 7.132579 6.047273 5.660791 1.512181 0.000000 5.074503 6.697424 4.453989 1.398094 1.268175 3.288123 1.373141 5.013760 4.623671 4.953947 4.759668 5.481386 3.313951 2.484413 2.464073 3.286180 0.000000 6.066993 7.165754 6.988558 3.401464 3.425899 5.139253 4.856850 5.188722 5.725546 5.340225 3.988495 6.285259 5.935677 5.845248 2.542735 1.418216 3.678541 0.000000 8.105544 9.154140 7.851958 3.308097 4.758467 6.563202 5.251524 6.716676 7.321598 6.318904 5.823065 8.210666 6.946682 6.589740 2.544353 1.418540 4.332646 2.446578 0.000000 6.681137 7.377520 7.669830 4.632565 4.673633 5.852833 5.958821 5.262837 6.138880 5.370593 3.947638 6.680860 6.741571 6.891286 3.841842 2.456264 4.910762 1.412648 2.824445 0.000000 8.575687 9.321471 8.463362 4.564283 5.723218 7.135830 6.284148 6.774287 7.649323 6.344203 5.795918 8.517859 7.646370 7.532660 3.843567 2.457745 5.418082 2.827142 1.412208 2.448383 0.000000 7.938416 8.497263 8.381198 5.110497 5.689852 6.821110 6.594457 6.098037 7.110730 5.891918 4.942464 7.821015 7.555778 7.668566 4.351419 2.839241 5.661506 2.449481 2.448105 1.414270 1.415024 0.000000 3.907727 2.662938 4.484552 7.027105 5.712973 3.441074 6.108362 1.108070 2.149390 2.174365 2.169864 2.652261 4.380605 5.765875 7.499501 6.961716 6.109883 6.084903 7.665922 5.995026 7.595024 6.802195 0.000000 3.169882 2.759004 2.343009 6.452580 5.007766 2.067531 4.849352 2.173632 1.108590 2.723672 3.515151 2.133048 2.493678 4.019606 7.304383 7.248315 5.273202 6.696088 8.106735 7.089375 8.434375 7.963842 2.442494 0.000000 4.974304 5.057706 3.336374 4.622732 4.249885 2.765648 3.796088 2.194631 2.843183 1.105430 2.813650 4.273129 3.062679 3.996376 5.412412 4.998114 4.010917 4.709615 5.471194 4.932787 5.663894 5.412221 3.100115 3.137495 0.000000 5.696181 5.083812 4.649920 6.157293 5.728729 4.078321 5.571335 2.187194 3.519909 1.105284 2.796710 4.697544 4.598650 5.719007 6.705009 5.960166 5.652090 5.414354 6.247105 5.165785 6.032541 5.497677 2.518770 3.723810 1.786769 0.000000 5.218458 4.607685 3.157391 6.293448 5.667347 3.343162 5.064817 2.203941 2.775721 1.104718 3.522479 4.147325 3.489576 4.815590 7.159709 6.768315 5.525903 6.370538 7.219752 6.455980 7.294614 6.928303 2.533100 2.482276 1.785625 1.793046 0.000000 3.752289 4.297280 4.829900 4.435413 3.255205 2.839889 4.361838 2.203161 2.867721 2.835612 1.105608 3.494884 3.980216 4.654086 4.558418 3.976379 3.760016 3.039662 4.887215 3.281224 5.041806 4.343094 3.101449 3.861031 2.646626 3.184654 3.850393 0.000000 4.713195 4.375857 5.781419 5.986515 5.034260 4.121210 5.936731 2.185692 3.542691 2.775985 1.105113 4.040474 5.229238 6.170729 6.018377 5.112210 5.454371 4.044324 5.706039 3.619916 5.414331 4.424915 2.525571 4.341397 3.128426 2.562867 3.797215 1.781187 0.000000 3.162924 3.101404 5.537098 6.100719 4.499021 3.499417 5.818891 2.211075 2.856927 3.525092 1.106131 2.730954 4.835693 5.769161 6.122746 5.540777 5.272160 4.374348 6.483531 4.354291 6.471117 5.507316 2.511180 3.847723 3.846221 3.801994 4.385519 1.794743 1.784813 0.000000 2.504153 4.024020 3.238769 3.990540 2.066078 1.030450 2.894750 3.022843 2.174655 3.651328 3.075954 2.791572 2.076938 2.556156 4.642214 4.884396 2.699343 4.441250 6.033710 5.296288 6.688519 6.369825 3.969933 3.003605 3.237788 4.568721 4.161039 2.536452 4.105735 3.318897 0.000000 5.434259 6.735389 2.534861 4.332097 3.910101 3.353455 2.100574 5.607587 4.607439 5.348322 6.237872 5.595152 2.143119 1.100674 5.716349 6.507276 3.344438 6.819466 7.322179 7.856170 8.295589 8.538724 6.500231 4.552737 4.632660 6.340237 5.243840 5.661502 7.094043 6.768434 3.610076 0.000000 4.163415 5.922574 3.181918 3.936025 2.665260 2.702574 2.102904 5.224933 4.088479 5.426131 5.538634 4.706043 2.174894 1.105921 5.017669 5.879555 2.654443 5.980439 6.965788 7.121345 7.966685 8.037196 6.142353 4.384479 4.773821 6.434606 5.591467 4.895485 6.514403 5.830491 2.515009 1.795919 0.000000 6.246645 7.554610 3.858586 2.377068 3.226026 3.884596 1.020181 5.614259 5.190386 5.059175 5.836047 6.371418 3.172771 2.171066 3.879044 4.611098 2.061323 5.263811 5.191952 6.300121 6.239298 6.732924 6.671291 5.454882 4.029238 5.784372 5.291247 5.001051 6.452524 6.563353 3.823593 2.365811 2.953368 0.000000 0.995874 2.390835 5.400862 7.208624 4.911690 3.652107 6.230370 4.291858 3.305527 5.686774 4.286391 1.965319 4.723425 5.478502 7.484729 7.600073 5.946724 6.701335 8.859023 7.259397 9.289305 8.567543 4.466773 3.945509 5.893722 6.469178 6.049237 4.488131 5.279446 3.588471 3.461658 6.328422 4.988482 7.201496 0.000000 6.233752 7.998146 6.894823 2.120683 2.416376 5.267388 3.875099 6.478330 6.374133 6.645419 5.626243 6.882662 5.692209 4.938585 1.103125 2.178267 2.546032 2.692381 3.431907 4.086471 4.608481 4.869887 7.512691 7.259246 5.790094 7.084823 7.466899 4.540207 6.103684 5.898115 4.388235 5.796804 4.778287 4.326264 6.881777 0.000000 7.787689 9.411957 7.602244 2.048036 3.754454 6.371529 4.285926 7.484296 7.526011 7.298827 6.736017 8.280520 6.530908 5.634540 1.101399 2.178860 3.256584 3.418606 2.711879 4.598376 4.100728 4.871764 8.554759 8.299807 6.313655 7.618735 8.068154 5.636765 7.045385 7.216373 5.656076 6.281792 5.718241 4.312763 8.519345 1.812127 0.000000 5.179527 6.468356 6.646743 3.493302 2.798104 4.597246 4.649327 4.881464 5.200517 5.311274 3.652395 5.563222 5.515166 5.440224 2.738618 2.174274 3.408484 1.096051 3.436774 2.183278 3.923148 3.445458 5.769333 6.233811 4.751136 5.552073 6.317236 2.692074 3.954101 3.823868 3.776936 6.481535 5.404961 5.247442 5.756514 2.467691 3.734595 0.000000 8.841759 9.975421 8.188920 3.340094 5.220009 7.127656 5.366453 7.495796 8.005887 6.967561 6.732816 8.975793 7.324635 6.793046 2.747790 2.179230 4.581871 3.440073 1.097023 3.921467 2.178517 3.442302 8.481906 8.719602 6.034945 6.937949 7.777970 5.769182 6.665095 7.436519 6.629457 7.400478 7.208795 5.129535 9.632799 3.762714 2.508324 4.340918 0.000000 6.383673 6.879727 7.876127 5.461509 5.080803 5.926984 6.547890 5.024717 5.984155 5.371868 3.574425 6.331680 6.975444 7.304627 4.717736 3.447092 5.520441 2.176458 3.920166 1.095725 3.442082 2.180041 5.603172 6.968962 5.144913 5.120237 6.476545 3.158289 3.140474 3.782068 5.394341 8.316026 7.473097 6.994796 6.854002 4.783830 5.547599 2.513646 5.017186 0.000000 9.596827 10.246901 9.208342 5.359147 6.723335 8.046182 7.068474 7.587753 8.533132 7.009275 6.690995 9.470551 8.473283 8.354977 4.720500 3.449110 6.308062 3.922773 2.177591 3.441768 1.095635 2.180473 8.368302 9.255743 6.343892 6.593199 7.902297 6.000605 6.217835 7.416854 7.664550 9.043364 8.860911 6.898437 10.327113 5.563048 4.805072 5.018778 2.508119 4.348314 0.000000 8.568195 8.883824 9.073423 6.172510 6.672787 7.545720 7.553329 6.489592 7.661313 6.268784 5.338233 8.335139 8.327332 8.571291 5.447219 3.935042 6.676601 3.442657 3.441102 2.180855 2.180659 1.095803 7.053967 8.483107 5.940474 5.702149 7.292981 4.935992 4.623447 5.874783 7.166167 9.436140 8.972979 7.677892 9.152467 5.945424 5.947385 4.352152 4.347522 2.512714 2.511809 0.000000 0.3718881 0.1764469 0.1446781 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= 251 251 252 252 252 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13050 LenP2D= 40700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.11D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 256 256 257 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1067.40336144101 -1067.28953301323 0.113828427779 -1067.72656645182 -0.437033438584 -1067.67815456158 0.048411890240 -1067.85777758761 -0.179623026035 -1067.90892944057 -0.051151852963 -1067.91107083943 -0.002141398859 -1067.91134752944 -0.000276690011 -1067.91137266388 -0.000025134436 -1067.91135238834 0.000020275544 -1067.91135024503 0.000002143304 -1067.91135335951 -0.000003114478 -1067.91135336247 -0.000000002959 -1067.91135340839 -0.000000045923 -1067.91135341421 -0.000000005823 -1067.91135341460 -0.000000000384 -1067.91135341463 -0.000000000032 -1067.91135341461 0.000000000021 -1067.91135341 18 1.063873231698e+03 -6.277835598356e+03 2.255215762168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38190585e+00 -2.53761727e-01 -1.00916978e+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 37 38 39 40 41 42 8 8 8 8 8 7 7 6 6 6 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 1 -0.008562708 -0.000344460 -0.030930597 0.052382686 -0.014787214 0.044865638 0.018274556 0.030877266 0.063704462 -0.002994199 0.014745169 0.002985166 0.035781572 -0.045758963 -0.023161784 -0.005061937 -0.006644266 0.003700759 0.009114335 -0.006295341 -0.004159599 0.005310853 -0.003440129 0.008140351 0.010138029 0.007678125 0.008422944 -0.003167460 0.002114425 0.005505283 -0.001320234 -0.002792158 -0.009567525 -0.036925012 0.014740673 -0.018616484 -0.009383586 -0.027886674 -0.057878949 0.004718432 0.007233254 -0.007815463 -0.008490733 0.002113964 -0.008939792 -0.003514710 0.002619567 -0.011626584 -0.021802525 0.058220009 0.023852951 0.011172490 -0.002403411 -0.004634542 -0.004254908 0.003005295 -0.001318036 0.006612248 -0.005610593 0.003716954 -0.010146598 0.001094767 0.004611663 -0.002755480 -0.006864234 0.007736417 -0.002285695 0.005731761 -0.003951630 -0.004907198 -0.006946020 -0.017021479 -0.001680332 0.002867852 -0.003759479 -0.003268220 -0.004756794 0.001010998 0.003184425 0.002143437 0.004530268 0.006017000 -0.000165668 0.002259953 -0.003480408 -0.005306688 0.002996645 0.002078516 -0.001969468 -0.001491832 0.000750705 0.008175778 0.001827155 -0.003503165 -0.009767112 0.000621740 -0.005300688 -0.001104073 0.005829411 -0.005190743 -0.001589327 -0.002088724 -0.000549777 0.000664287 0.004700314 -0.000637425 0.000980203 0.002158028 -0.001296165 -0.008137763 0.000596810 -0.009166264 0.000191597 -0.000770350 -0.002941340 0.003256646 -0.002852274 0.002614350 -0.002846178 0.001442655 -0.004244968 -0.000065933 0.001907483 -0.001317720 -0.002971607 0.003461073 0.063704462 0.015143978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1067.93714503041 -1067.93716630524 -0.000021274830 -1067.93716575751 0.000000547736 -1067.93716647823 -0.000000720725 -1067.93716650312 -0.000000024885 -1067.93716651075 -0.000000007629 -1067.93716651164 -0.000000000897 -1067.93716651169 -0.000000000043 -1067.93716651167 0.000000000021 -1067.93716651 9 1.062886684932e+03 -6.192114005113e+03 2.213028465756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818144 -18.811526 -18.771269 -18.762062 -18.735249 -14.048623 -14.022493 -10.059411 -10.042157 -10.001028 -9.966587 -9.955747 -9.955415 -9.925870 -9.917803 -9.917742 -9.917025 -9.915824 -9.914680 -9.913073 -9.883754 -9.878847 -1.023561 -1.018510 -0.947809 -0.942328 -0.937209 -0.869228 -0.847723 -0.788376 -0.735829 -0.716784 -0.686202 -0.684675 -0.659568 -0.632143 -0.615516 -0.573421 -0.564179 -0.557589 -0.540662 -0.534188 -0.516470 -0.505067 -0.482584 -0.470223 -0.457342 -0.447073 -0.429199 -0.423652 -0.420780 -0.417250 -0.412057 -0.402639 -0.398883 -0.394975 -0.385143 -0.379218 -0.375641 -0.368566 -0.363185 -0.351717 -0.345401 -0.338352 -0.336402 -0.332020 -0.326797 -0.321294 -0.319052 -0.304597 -0.300592 -0.294226 -0.290922 -0.279964 -0.263340 -0.252447 -0.246381 -0.243122 -0.236144 -0.234881 -0.212689 -0.200942 -0.059161 -0.056588 -0.048241 -0.033973 -0.022621 0.030372 0.044138 0.058234 0.071828 0.079629 0.091091 0.096970 0.104517 0.107069 0.112725 0.116739 0.122920 0.124905 0.129950 0.130683 0.133482 0.136879 0.146671 0.154129 0.156680 0.160760 0.163270 0.168147 0.172697 0.175082 0.180118 0.185668 0.187974 0.198452 0.205489 0.213519 0.217619 0.221251 0.239856 0.240319 0.247432 0.251837 0.260353 0.264783 0.271735 0.275487 0.278926 0.284615 0.293951 0.297903 0.305375 0.310297 0.313505 0.321774 0.329355 0.334495 0.337699 0.342239 0.347833 0.350745 0.356557 0.366972 0.370584 0.372275 0.379058 0.389968 0.396577 0.404902 0.410959 0.415716 0.418918 0.424215 0.437903 0.445294 0.453655 0.456087 0.464538 0.475940 0.479213 0.485444 0.494605 0.498176 0.510083 0.512896 0.522112 0.549455 0.558025 0.577512 0.589643 0.595460 0.606409 0.606510 0.612985 0.631207 0.643544 0.653535 0.667999 0.669878 0.687404 0.711650 0.714989 0.725526 0.744948 0.753287 0.769753 0.784296 0.787207 0.807530 0.822529 0.827004 0.834532 0.837531 0.842282 0.862735 0.879402 0.884985 0.905307 0.909587 0.934460 0.943917 0.957579 0.966832 0.983619 0.990915 1.004944 1.016284 1.031298 1.035173 1.055871 1.071032 1.077807 1.094323 1.099692 1.108405 1.111649 1.132241 1.149074 1.163404 1.170849 1.209209 1.235300 1.249602 1.261543 1.294743 1.325980 1.334907 1.362776 1.379317 1.451056 1.492516 1.507851 1.627315 1.678110 1.697022 1.724312 1.737948 22.290369 22.346172 22.388951 22.430363 22.511879 22.542472 22.547834 22.585514 22.587007 22.625176 22.646397 22.654197 22.661708 22.665146 22.767053 31.462588 31.511301 41.453222 41.508191 41.532176 41.535083 41.564208 29.116056 29.116117 29.116914 29.117755 29.117725 22.045756 22.044720 15.959435 15.956679 15.957793 15.957969 15.956975 15.957390 15.955335 15.955730 15.955392 15.956056 15.955725 15.954790 15.959444 15.956425 15.956699 2.506098 2.405790 2.440934 2.851901 2.753964 2.091608 2.079152 1.503755 1.516994 1.595192 1.616195 1.608752 1.653659 1.702854 1.341504 1.815617 1.689338 1.427153 1.529539 1.710994 1.364366 1.568661 1.594559 1.069254 1.609627 1.302267 1.357825 1.507080 1.655863 1.614109 2.022666 1.510518 1.734828 1.157305 1.301183 1.409418 1.459874 1.540814 1.429100 1.911331 1.980307 1.598306 1.184095 1.294105 1.307776 1.513706 1.706564 1.544540 1.497471 1.309090 1.228810 2.294127 2.264627 2.167127 2.322093 2.283411 1.158654 1.323445 2.144649 2.331918 1.565451 2.302123 1.378505 2.165179 2.359275 1.587596 2.014263 1.526694 1.369006 1.270076 1.602480 1.510458 1.356959 1.252272 1.411929 1.465320 1.249644 1.408039 1.654778 1.664602 1.235705 1.330732 1.342798 1.387468 1.481949 1.463305 1.355478 1.310874 1.317735 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3.013966 2.892079 2.784819 2.723955 2.731376 2.932904 2.923072 3.037855 3.462675 3.343198 3.347579 4.879697 5.115760 5.112917 5.158580 5.233088 57.408854 57.397561 57.407248 57.405483 57.409587 57.408006 57.406758 57.390669 57.395464 57.397041 57.387851 57.397685 57.393298 57.374843 57.381646 80.073411 80.073481 105.852953 105.846830 105.843155 105.843084 105.844034 1.062886684932D+03 PT9475.100S Tue Oct 3 14:54:42 2017 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 37 38 39 40 41 42 O O O O O N N C C C 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 H -0.426426 -0.190754 -0.233080 -0.264673 -0.292760 -0.400239 -0.371124 -0.048705 -0.160594 -0.704187 -0.758307 0.139989 0.236050 -0.538093 -0.517996 0.478750 0.334297 -0.312971 -0.426375 -0.209102 -0.225167 -0.263280 0.218229 0.291898 0.233992 0.212064 0.229244 0.228444 0.214463 0.259855 0.383704 0.251529 0.248812 0.338376 0.383559 0.246286 0.228012 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13238 0.85936 0.95598 0.88384 1.20963 1.20976 1.02314 0.45396 0.44062 0.24436 1.13254 0.85914 0.97752 0.85286 1.05372 1.05640 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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 O O O O O N N C C C 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 H -0.413032 -0.227149 -0.278023 -0.283040 -0.330859 -0.386048 -0.360439 -0.056775 -0.130811 -0.701578 -0.715225 0.129474 0.242762 -0.526179 -0.480923 0.463817 0.341805 -0.380405 -0.374540 -0.206060 -0.224158 -0.241495 0.235520 0.296989 0.218855 0.214072 0.230296 0.232847 0.214166 0.224978 0.378403 0.255670 0.258493 0.335791 0.383537 0.244477 0.225515 0.263541 0.236250 0.227680 0.229503 0.232299 0.00000 -1.71109283e+00 -7.68905316e-02 -7.63780662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3492 -0.1954 -1.9413 4.7668 -137.1624 -124.1971 -128.4751 -3.1959 -13.3331 -5.2571 -7.2175 5.7478 1.4698 -3.1959 -13.3331 -5.2571 -235.3286 60.2598 91.4592 -75.5065 22.2383 -18.8394 -35.2558 -0.3596 12.1724 16.6832 -6520.9649 -2334.4045 -1427.4741 -216.3709 -730.4627 -206.5736 187.7829 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AuxInfo=1/0/N:10,11,22,20,21,18,19,14,15,8,16,13,9,12,17,7,6,3,1,2,5,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1,20.1,21.1/rA:42OO1O1OO1NNCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s7s13;s4;s15;s4s5s7;s16;s16;s18;s19;s20s21;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s7;s1;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000118117 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:10,11,22,20,21,18,19,14,15,8,16,13,9,12,17,7,6,3,1,2,5,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1,20.1,21.1/rA:42OO1O1OO1NNCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s7s13;s4;s15;s4s5s7;s16;s16;s18;s19;s20s21;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s7;s1;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32381.inp" -scrdir="/scratch/" chk=000118117-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 000118117 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 16 16 16 16 16 14 14 12 12 12 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 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000402 0.000092 0.112385 0.026637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.475953e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1848.2616626516 260 608 260 82 82 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 42 42 42 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 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:10,11,22,20,21,18,19,14,15,8,16,13,9,12,17,7,6,3,1,2,5,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1,20.1,21.1/rA:42OO1O1OO1NNCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s7s13;s4;s15;s4s5s7;s16;s16;s18;s19;s20s21;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s7;s1;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319708 0.000000 4.497832 4.949692 0.000000 6.358876 7.898475 5.571479 0.000000 4.123302 5.936438 4.675946 2.365558 0.000000 2.657947 3.677732 2.340097 4.553259 2.955827 0.000000 5.292160 6.743616 3.489072 2.273262 2.341077 3.081565 0.000000 3.551880 3.029790 3.841677 5.922061 4.673705 2.547404 5.043118 0.000000 2.447771 2.463312 2.853109 5.797488 4.188848 1.463400 4.474165 1.572298 0.000000 4.850124 4.437273 3.587392 5.654077 5.004850 3.045728 4.754708 1.543446 2.553569 0.000000 3.650727 3.591174 4.970533 5.502807 4.225818 3.117629 5.203553 1.545726 2.586565 2.552957 0.000000 1.400546 1.250257 4.045121 6.718649 4.734706 2.493636 5.528513 2.527268 1.527820 3.887052 3.056760 0.000000 3.761504 4.715331 1.270156 4.540420 3.420389 1.379455 2.542564 3.532935 2.475858 3.523164 4.325166 3.605359 0.000000 4.557507 5.988601 2.463353 3.668507 2.879925 2.460919 1.471477 4.814111 3.843457 4.726360 5.281717 4.791482 1.547139 0.000000 6.746951 8.327115 6.791073 1.506789 2.803916 5.384469 3.660611 6.436396 6.487222 6.351725 5.661103 7.210521 5.678901 4.939265 0.000000 6.877456 8.125743 7.084110 2.501589 3.475924 5.547764 4.421373 5.970223 6.381235 5.837309 5.009653 7.132580 6.047273 5.660790 1.512182 0.000000 5.074503 6.697425 4.453990 1.398094 1.268174 3.288123 1.373141 5.013760 4.623671 4.953947 4.759668 5.481386 3.313951 2.484412 2.464073 3.286180 0.000000 6.066993 7.165755 6.988558 3.401464 3.425899 5.139253 4.856850 5.188722 5.725546 5.340226 3.988495 6.285260 5.935678 5.845248 2.542734 1.418215 3.678540 0.000000 8.105544 9.154140 7.851959 3.308098 4.758468 6.563203 5.251525 6.716676 7.321598 6.318904 5.823065 8.210667 6.946683 6.589740 2.544354 1.418541 4.332647 2.446578 0.000000 6.681137 7.377520 7.669829 4.632564 4.673633 5.852832 5.958821 5.262837 6.138879 5.370593 3.947638 6.680861 6.741571 6.891285 3.841842 2.456263 4.910761 1.412648 2.824445 0.000000 8.575687 9.321471 8.463362 4.564284 5.723219 7.135830 6.284149 6.774288 7.649324 6.344203 5.795918 8.517860 7.646371 7.532660 3.843568 2.457745 5.418082 2.827142 1.412208 2.448382 0.000000 7.938416 8.497262 8.381197 5.110497 5.689853 6.821110 6.594456 6.098036 7.110729 5.891917 4.942463 7.821014 7.555777 7.668565 4.351419 2.839240 5.661506 2.449481 2.448105 1.414270 1.415024 0.000000 3.907727 2.662938 4.484552 7.027106 5.712973 3.441074 6.108362 1.108071 2.149390 2.174365 2.169864 2.652262 4.380605 5.765876 7.499501 6.961716 6.109883 6.084904 7.665922 5.995026 7.595024 6.802194 0.000000 3.169882 2.759003 2.343009 6.452581 5.007766 2.067532 4.849352 2.173632 1.108591 2.723672 3.515152 2.133048 2.493679 4.019607 7.304383 7.248316 5.273203 6.696088 8.106736 7.089375 8.434376 7.963841 2.442494 0.000000 4.974304 5.057707 3.336374 4.622732 4.249886 2.765648 3.796088 2.194631 2.843183 1.105431 2.813651 4.273129 3.062679 3.996376 5.412412 4.998114 4.010917 4.709615 5.471194 4.932786 5.663894 5.412220 3.100115 3.137495 0.000000 5.696181 5.083812 4.649920 6.157294 5.728730 4.078321 5.571335 2.187194 3.519909 1.105283 2.796710 4.697543 4.598650 5.719008 6.705010 5.960166 5.652091 5.414355 6.247106 5.165785 6.032542 5.497677 2.518770 3.723810 1.786769 0.000000 5.218458 4.607685 3.157391 6.293448 5.667348 3.343163 5.064817 2.203941 2.775721 1.104718 3.522479 4.147325 3.489576 4.815590 7.159709 6.768315 5.525904 6.370539 7.219753 6.455980 7.294615 6.928303 2.533100 2.482276 1.785626 1.793046 0.000000 3.752288 4.297279 4.829899 4.435414 3.255205 2.839888 4.361839 2.203160 2.867720 2.835612 1.105608 3.494884 3.980216 4.654086 4.558418 3.976379 3.760017 3.039663 4.887216 3.281224 5.041806 4.343094 3.101448 3.861031 2.646626 3.184654 3.850393 0.000000 4.713195 4.375856 5.781418 5.986516 5.034261 4.121210 5.936731 2.185693 3.542690 2.775985 1.105113 4.040474 5.229238 6.170729 6.018377 5.112210 5.454371 4.044325 5.706039 3.619916 5.414331 4.424915 2.525570 4.341397 3.128426 2.562868 3.797216 1.781186 0.000000 3.162923 3.101403 5.537098 6.100720 4.499021 3.499417 5.818891 2.211075 2.856926 3.525092 1.106131 2.730954 4.835693 5.769161 6.122746 5.540777 5.272160 4.374349 6.483531 4.354291 6.471118 5.507316 2.511180 3.847723 3.846221 3.801994 4.385520 1.794743 1.784813 0.000000 2.504153 4.024019 3.238769 3.990541 2.066078 1.030450 2.894751 3.022842 2.174654 3.651328 3.075953 2.791571 2.076938 2.556156 4.642214 4.884397 2.699344 4.441250 6.033711 5.296288 6.688520 6.369824 3.969933 3.003605 3.237788 4.568721 4.161038 2.536452 4.105734 3.318896 0.000000 5.434259 6.735390 2.534862 4.332097 3.910101 3.353455 2.100574 5.607586 4.607439 5.348322 6.237873 5.595152 2.143119 1.100675 5.716349 6.507276 3.344439 6.819466 7.322180 7.856170 8.295590 8.538723 6.500231 4.552738 4.632660 6.340237 5.243841 5.661503 7.094043 6.768434 3.610077 0.000000 4.163415 5.922574 3.181918 3.936025 2.665259 2.702573 2.102904 5.224932 4.088479 5.426131 5.538634 4.706042 2.174894 1.105920 5.017668 5.879555 2.654443 5.980438 6.965788 7.121344 7.966684 8.037195 6.142353 4.384479 4.773820 6.434606 5.591467 4.895485 6.514402 5.830490 2.515009 1.795919 0.000000 6.246646 7.554610 3.858586 2.377068 3.226027 3.884596 1.020181 5.614258 5.190386 5.059175 5.836048 6.371418 3.172771 2.171066 3.879044 4.611098 2.061323 5.263811 5.191952 6.300120 6.239298 6.732924 6.671291 5.454883 4.029238 5.784373 5.291248 5.001051 6.452524 6.563353 3.823594 2.365812 2.953368 0.000000 0.995874 2.390836 5.400862 7.208625 4.911690 3.652107 6.230371 4.291858 3.305527 5.686774 4.286391 1.965319 4.723425 5.478502 7.484729 7.600073 5.946724 6.701336 8.859024 7.259398 9.289305 8.567543 4.466774 3.945509 5.893722 6.469178 6.049238 4.488131 5.279446 3.588471 3.461657 6.328422 4.988482 7.201496 0.000000 6.233753 7.998146 6.894823 2.120683 2.416376 5.267387 3.875100 6.478330 6.374133 6.645419 5.626243 6.882662 5.692209 4.938585 1.103124 2.178267 2.546032 2.692380 3.431907 4.086471 4.608481 4.869887 7.512691 7.259247 5.790094 7.084823 7.466899 4.540207 6.103684 5.898115 4.388236 5.796804 4.778287 4.326264 6.881777 0.000000 7.787689 9.411957 7.602244 2.048036 3.754455 6.371529 4.285927 7.484296 7.526011 7.298828 6.736017 8.280521 6.530908 5.634539 1.101399 2.178860 3.256584 3.418605 2.711879 4.598375 4.100728 4.871764 8.554759 8.299808 6.313655 7.618735 8.068155 5.636766 7.045385 7.216373 5.656077 6.281792 5.718241 4.312763 8.519346 1.812127 0.000000 5.179528 6.468357 6.646743 3.493302 2.798105 4.597246 4.649328 4.881464 5.200517 5.311274 3.652395 5.563223 5.515167 5.440224 2.738618 2.174273 3.408484 1.096051 3.436774 2.183277 3.923148 3.445457 5.769333 6.233811 4.751136 5.552073 6.317236 2.692074 3.954101 3.823868 3.776936 6.481536 5.404960 5.247442 5.756515 2.467691 3.734594 0.000000 8.841759 9.975420 8.188920 3.340094 5.220010 7.127656 5.366452 7.495796 8.005886 6.967561 6.732816 8.975793 7.324635 6.793045 2.747791 2.179230 4.581870 3.440073 1.097023 3.921467 2.178518 3.442302 8.481906 8.719602 6.034944 6.937949 7.777970 5.769182 6.665096 7.436519 6.629457 7.400478 7.208794 5.129534 9.632799 3.762713 2.508324 4.340917 0.000000 6.383673 6.879727 7.876127 5.461509 5.080803 5.926984 6.547891 5.024718 5.984155 5.371868 3.574425 6.331681 6.975444 7.304627 4.717736 3.447091 5.520441 2.176459 3.920166 1.095725 3.442082 2.180040 5.603172 6.968962 5.144912 5.120237 6.476545 3.158290 3.140474 3.782068 5.394341 8.316026 7.473096 6.994796 6.854003 4.783829 5.547599 2.513646 5.017186 0.000000 9.596827 10.246901 9.208341 5.359147 6.723335 8.046182 7.068474 7.587753 8.533131 7.009275 6.690995 9.470551 8.473283 8.354976 4.720500 3.449110 6.308062 3.922772 2.177590 3.441768 1.095635 2.180474 8.368302 9.255743 6.343891 6.593200 7.902297 6.000605 6.217836 7.416854 7.664550 9.043364 8.860911 6.898437 10.327113 5.563047 4.805072 5.018777 2.508118 4.348313 0.000000 8.568194 8.883823 9.073422 6.172510 6.672788 7.545720 7.553329 6.489591 7.661312 6.268784 5.338232 8.335139 8.327332 8.571290 5.447219 3.935041 6.676601 3.442657 3.441101 2.180855 2.180658 1.095803 7.053966 8.483107 5.940473 5.702149 7.292981 4.935992 4.623447 5.874782 7.166167 9.436140 8.972977 7.677892 9.152467 5.945423 5.947384 4.352151 4.347522 2.512713 2.511809 0.000000 C15H20N2O5 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 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:10,11,22,20,21,18,19,14,15,8,16,13,9,12,17,7,6,3,1,2,5,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,18.1,20.1,21.1/rA:42OO1O1OO1NNCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s7s13;s4;s15;s4s5s7;s16;s16;s18;s19;s20s21;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s7;s1;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3718880 0.1764469 0.1446781 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= 14878 NPrTT= 75988 LenC2= 13050 LenP2D= 40700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.11D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 256 256 257 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1067.42311384430 -1067.18596613700 0.237147707298 -1067.71729023732 -0.531324100318 -1067.67373040823 0.043559829089 -1067.87234395068 -0.198613542454 -1067.93255873595 -0.060214785268 -1067.93641907078 -0.003860334827 -1067.93683350582 -0.000414435041 -1067.93687855098 -0.000045045162 -1067.93708274470 -0.000204193721 -1067.93708210427 0.000000640436 -1067.93708349687 -0.000001392605 -1067.93708634239 -0.000002845517 -1067.93708651664 -0.000000174251 -1067.93708652096 -0.000000004323 -1067.93708652130 -0.000000000337 -1067.93708652132 -0.000000000024 -1067.93708652133 -0.000000000010 -1067.93708652 18 1.062887019336e+03 -6.192114163496e+03 2.213028394987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.14D+02 8.90D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.18D+02 2.47D+00. 126 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 3.45D-01 6.54D-02. 126 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.39D-04 7.71D-04. 85 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.66D-08 1.33D-05. 8 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.79D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.22D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 600 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.605 2.488 199.860 -16.189 2.878 157.738 314.995 -14.957 366.941 -32.921 19.905 308.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5782.600S Tue Oct 3 15:18:58 2017 -18.81816 -18.81152 -18.77128 -18.76206 -18.73525 -14.04862 -14.02249 -10.05940 -10.04216 -10.00103 -9.96659 -9.95575 -9.95541 -9.92587 -9.91781 -9.91775 -9.91702 -9.91584 -9.91468 -9.91305 -9.88373 -9.87884 -1.02357 -1.01851 -0.94781 -0.94234 -0.93720 -0.86923 -0.84773 -0.78838 -0.73582 -0.71678 -0.68620 -0.68468 -0.65957 -0.63214 -0.61550 -0.57343 -0.56418 -0.55759 -0.54066 -0.53419 -0.51647 -0.50507 -0.48259 -0.47023 -0.45734 -0.44707 -0.42920 -0.42365 -0.42078 -0.41725 -0.41206 -0.40264 -0.39888 -0.39497 -0.38514 -0.37922 -0.37564 -0.36857 -0.36318 -0.35172 -0.34540 -0.33835 -0.33640 -0.33202 -0.32679 -0.32129 -0.31905 -0.30460 -0.30059 -0.29422 -0.29092 -0.27997 -0.26334 -0.25244 -0.24639 -0.24312 -0.23615 -0.23489 -0.21270 -0.20094 -0.05916 -0.05659 -0.04824 -0.03397 -0.02260 0.03036 0.04414 0.05825 0.07184 0.07964 0.09110 0.09699 0.10452 0.10708 0.11273 0.11675 0.12291 0.12491 0.12995 0.13069 0.13351 0.13688 0.14669 0.15415 0.15669 0.16076 0.16329 0.16816 0.17270 0.17509 0.18015 0.18569 0.18797 0.19848 0.20549 0.21352 0.21764 0.22125 0.23986 0.24031 0.24744 0.25185 0.26032 0.26479 0.27175 0.27556 0.27896 0.28463 0.29395 0.29793 0.30543 0.31031 0.31350 0.32179 0.32937 0.33448 0.33771 0.34225 0.34784 0.35076 0.35656 0.36698 0.37058 0.37230 0.37907 0.39002 0.39659 0.40491 0.41100 0.41573 0.41892 0.42420 0.43791 0.44530 0.45371 0.45610 0.46456 0.47593 0.47922 0.48543 0.49465 0.49820 0.51011 0.51291 0.52211 0.54943 0.55805 0.57750 0.58964 0.59546 0.60642 0.60650 0.61295 0.63121 0.64355 0.65353 0.66800 0.66990 0.68742 0.71166 0.71500 0.72554 0.74497 0.75328 0.76979 0.78435 0.78725 0.80754 0.82254 0.82702 0.83454 0.83754 0.84231 0.86274 0.87939 0.88496 0.90530 0.90960 0.93446 0.94393 0.95754 0.96686 0.98365 0.99091 1.00495 1.01625 1.03133 1.03518 1.05587 1.07102 1.07783 1.09433 1.09970 1.10840 1.11165 1.13225 1.14907 1.16340 1.17086 1.20920 1.23531 1.24961 1.26155 1.29476 1.32597 1.33492 1.36276 1.37934 1.45105 1.49253 1.50787 1.62731 1.67812 1.69701 1.72432 1.73800 22.29037 22.34618 22.38895 22.43036 22.51187 22.54247 22.54783 22.58551 22.58700 22.62519 22.64639 22.65421 22.66171 22.66516 22.76705 31.46259 31.51130 41.45321 41.50820 41.53217 41.53508 41.56421 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 37 38 39 40 41 42 O O O O O N N C C C 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 H -0.413024 -0.227115 -0.278089 -0.283166 -0.331014 -0.386396 -0.360451 -0.056755 -0.130180 -0.701619 -0.715054 0.129266 0.242892 -0.526291 -0.480990 0.463784 0.342248 -0.380365 -0.374478 -0.206004 -0.224132 -0.241569 0.235465 0.296849 0.218833 0.214073 0.230286 0.232795 0.214130 0.224892 0.378428 0.255703 0.258522 0.335775 0.383558 0.244495 0.225518 0.263506 0.236199 0.227654 0.229498 0.232319 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 18 19 20 21 22 O O O O O N N C C C C C C C C C C C C C C C -0.029466 -0.227115 -0.278089 -0.283166 -0.331014 -0.007967 -0.024676 0.178710 0.166669 -0.038427 -0.043236 0.129266 0.242892 -0.012066 -0.010977 0.463784 0.342248 -0.116860 -0.138278 0.021650 0.005366 -0.009250 0.00000 -1.80051516e+00 2.60105950e-01 -4.55304333e-01 1.98605326e+02 2.48794948e+00 1.99860187e+02 -1.61890695e+01 2.87792289e+00 1.57737573e+02 -9.0841 -5.2147 -1.2776 -0.0007 -0.0001 0.0007 10.0719 15.1994 29.0222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7302 14.7496 29.0137 31.5803 41.8920 44.8758 62.2831 69.2128 84.3390 91.6657 131.9808 143.1957 157.3327 179.2528 192.2282 219.3738 234.7266 247.1719 268.8816 294.0055 300.7634 330.1384 348.7736 384.1290 392.7560 404.2624 455.5189 480.3345 506.9608 527.6842 545.7742 554.2275 596.6181 610.1664 617.4195 625.7568 634.2367 683.5329 696.4509 704.2333 735.1512 756.4840 762.4560 816.5358 825.6070 833.5556 857.7908 858.6050 905.6262 926.6702 933.3826 939.4522 953.7333 961.3723 971.5865 982.7249 990.4351 991.6628 1000.8908 1027.0943 1055.5700 1080.0206 1091.2761 1104.6979 1123.5146 1159.2515 1174.1479 1188.3258 1188.7289 1207.8191 1223.0670 1239.1323 1250.6243 1260.9204 1281.2329 1290.1966 1299.0210 1324.3885 1330.0137 1342.8792 1345.3945 1348.6961 1384.3974 1386.5143 1404.1126 1442.3181 1442.7284 1459.8999 1461.7207 1471.5235 1481.1766 1483.3401 1485.8186 1489.3788 1520.9046 1595.2277 1614.1176 1614.8585 1640.2621 1654.6409 2975.9739 2981.6589 2997.4669 3005.5944 3015.0564 3039.4331 3069.3302 3073.9568 3080.3474 3084.5620 3112.0829 3113.2766 3121.5141 3127.8170 3139.6865 3150.6999 3165.3702 3408.9475 3513.4836 3577.3583 4.4131 4.4850 5.9708 8.7916 4.3187 4.6837 6.1353 2.5573 6.3289 8.2533 5.1904 4.5935 5.9001 1.2093 2.7963 1.9666 1.8470 3.7549 6.1276 5.9113 3.2912 3.7699 2.6125 3.0789 2.5378 2.8210 3.6148 4.4134 3.6773 2.8633 1.2137 3.5605 3.8850 3.8025 6.2567 2.2896 2.7494 2.7629 7.6234 1.8559 4.4878 1.2909 2.1338 3.5482 3.3656 3.7739 2.9762 1.5056 4.6101 1.1888 2.4231 2.0095 2.1532 1.5681 1.8848 1.3974 4.4603 2.7401 1.3263 2.2100 1.8849 2.2995 1.5200 4.8891 2.3626 2.5530 1.0547 1.7606 1.2933 1.9210 2.7597 1.1810 1.8229 1.2215 1.3403 1.5693 2.0684 1.5502 1.2595 1.3024 1.4452 1.2369 1.2546 6.4054 1.2137 1.1249 2.1377 1.0476 1.1475 1.0570 1.1873 1.6274 1.5691 1.2747 1.7880 6.0981 7.7116 6.1779 5.8413 9.1497 1.0357 1.0356 1.0822 1.0841 1.0640 1.0582 1.0995 1.0996 1.0987 1.0999 1.1080 1.1000 1.0867 1.0872 1.0920 1.0965 1.1016 1.0816 1.0640 1.0781 0.0001 0.0006 0.0030 0.0052 0.0045 0.0056 0.0140 0.0072 0.0265 0.0409 0.0533 0.0555 0.0860 0.0229 0.0609 0.0558 0.0600 0.1352 0.2610 0.3011 0.1754 0.2421 0.1872 0.2677 0.2306 0.2716 0.4419 0.5999 0.5568 0.4697 0.2130 0.6444 0.8148 0.8341 1.4053 0.5282 0.6516 0.7606 2.1786 0.5423 1.4290 0.4353 0.7309 1.3938 1.3516 1.5450 1.2902 0.6540 2.2277 0.6014 1.2438 1.0449 1.1540 0.8539 1.0483 0.7951 2.5779 1.5876 0.7828 1.3736 1.2374 1.5804 1.0665 3.5154 1.7571 2.0215 0.8567 1.4648 1.0767 1.6512 2.4323 1.0684 1.6798 1.1443 1.2963 1.5391 2.0564 1.6021 1.3127 1.3838 1.5412 1.3256 1.4167 7.2551 1.4099 1.3788 2.6216 1.3155 1.4446 1.3485 1.5347 2.1097 2.0410 1.6659 2.4368 9.1430 11.8377 9.4921 9.2595 14.7592 5.4041 5.4244 5.7289 5.7702 5.6988 5.7599 6.1029 6.1219 6.1423 6.1659 6.3226 6.2819 6.2387 6.2667 6.3424 6.4130 6.5032 7.4058 7.7386 8.1286 0.1129 0.0355 0.0533 1.5003 0.8188 0.0766 5.6241 1.1372 4.1036 10.2883 2.9964 1.4708 3.0193 0.2754 7.2189 0.4296 2.3929 5.4024 9.3363 2.4836 2.1047 1.2539 6.8084 14.5358 1.3378 0.0334 10.2865 21.4648 1.1760 34.4972 133.1835 21.6195 31.3773 19.8180 0.6054 40.2799 33.4760 61.0273 26.9514 59.2360 45.4268 120.8161 80.0611 10.7328 8.7518 3.9759 19.4876 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