Gaussian 09 GINC-KIMIK2024 CBGUSER 000278222 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:11,12,7,8,10,13,4,5,6,9,2,3,1/CRV:10.3,13.1/rA:33O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s3;s5;s2;s3;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6345.inp" -scrdir="/scratch/" chk=000278222.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 000278222 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 16 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 9 3 4 5 11 6 9 12 7 14 15 10 16 17 8 18 19 8 20 21 22 23 13 13 24 25 26 27 28 29 30 31 32 33 1.2112 1.5687 1.5515 1.5532 1.5402 1.5471 1.5441 1.5397 1.5321 1.1053 1.1084 1.5309 1.1061 1.1071 1.5323 1.1091 1.1058 1.5313 1.1067 1.1065 1.1107 1.1054 1.5173 1.5283 1.1096 1.1072 1.0964 1.0949 1.0939 1.0955 1.0966 1.0963 1.1094 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 9 2 2 2 7 7 14 2 2 2 10 10 16 3 3 3 8 8 18 4 4 4 8 8 20 6 6 6 7 7 22 1 1 3 5 5 5 13 13 24 2 2 2 26 26 27 3 3 3 29 29 30 9 9 9 10 10 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 11 5 11 11 6 9 12 9 12 12 7 14 15 14 15 15 10 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 3 13 13 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 10 32 33 32 33 33 109.7271 110.0539 110.8842 108.9536 109.3732 107.804 110.8733 109.6876 112.3158 109.5148 108.4768 105.8232 113.0311 109.5129 109.5181 109.7369 109.0398 105.7416 113.0581 109.4409 109.3179 109.587 109.6328 105.5281 112.8141 109.0552 109.3638 109.027 109.9146 106.4621 110.8693 110.1673 109.7051 110.0912 109.9722 105.9182 111.3664 109.2425 109.826 110.1484 110.2926 105.8103 122.7024 120.1549 117.0735 111.7625 110.0186 109.9052 109.5576 109.7047 105.7131 111.2107 111.2668 112.1417 107.1216 107.4535 107.3977 112.0071 111.4096 111.1902 107.9304 107.2121 106.8388 111.9348 109.4268 108.6922 110.4638 110.7041 105.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 9 9 9 12 12 12 2 2 6 6 12 12 2 2 2 6 6 6 9 9 9 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 3 3 3 5 5 5 24 24 24 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 9 12 6 9 12 6 9 12 7 14 15 7 14 15 7 14 15 10 16 17 10 16 17 10 16 17 26 27 28 26 27 28 26 27 28 8 18 19 8 18 19 8 18 19 1 13 1 13 1 13 29 30 31 29 30 31 29 30 31 8 20 21 8 20 21 8 20 21 13 24 25 13 24 25 13 24 25 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 53.1277 -67.9469 174.672 173.01 51.9354 -65.4457 -67.8029 171.1225 53.7414 -55.1888 -177.8696 66.5996 -175.7403 61.5789 -53.9519 66.6496 -56.0312 -171.562 -57.0451 -179.4989 65.378 63.3053 -59.1485 -174.2715 -178.0964 59.4498 -55.6733 55.2042 174.5396 -65.1442 -65.9353 53.4002 173.7163 175.7354 -64.9291 55.387 -54.3781 -175.6756 68.273 66.7985 -54.4991 -170.5505 -178.1499 60.5525 -55.4989 132.7471 -50.2783 10.8565 -172.1689 -105.882 71.0925 51.5552 172.5619 -68.3784 174.4592 -64.5342 54.5255 -68.1036 52.9031 171.9627 56.2438 -65.8747 177.9005 178.7998 56.6813 -59.5435 -65.8132 172.0683 55.8435 55.674 -66.2687 177.7247 178.0463 56.1036 -59.903 -66.5732 171.4841 55.4775 55.081 -66.8113 177.5554 176.3946 54.5023 -61.131 -67.2615 170.8462 55.2129 -54.8312 66.5345 -177.0365 67.3316 -171.3026 -54.8737 -176.3312 -54.9654 61.4635 -133.8441 -11.046 103.5674 49.1001 171.8982 -73.4883 -49.6042 -171.8116 71.832 72.6031 -49.6043 -165.9606 -171.77 66.0226 -50.3337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6865 LenP2D= 24067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.40D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00243 0.00462 0.00507 0.00541 0.00600 0.00665 0.01325 0.01938 0.02313 0.02604 0.03435 0.03838 0.04087 0.04123 0.04332 0.04510 0.04640 0.04746 0.04814 0.04834 0.05016 0.05204 0.05232 0.05445 0.05542 0.05581 0.05620 0.05713 0.05825 0.06126 0.06999 0.07436 0.07962 0.08069 0.08133 0.08154 0.08206 0.08525 0.08550 0.08654 0.09340 0.09579 0.10386 0.11753 0.12087 0.12407 0.13339 0.15642 0.15891 0.15999 0.16000 0.16003 0.16053 0.16376 0.16632 0.18776 0.19538 0.23952 0.24875 0.25480 0.26465 0.26766 0.27020 0.28244 0.28340 0.28553 0.28739 0.28808 0.28862 0.29422 0.30681 0.32558 0.32641 0.32675 0.32705 0.32790 0.32853 0.32892 0.32946 0.32975 0.32990 0.33011 0.33093 0.33095 0.33476 0.34041 0.34089 0.34153 0.34182 0.34242 0.34613 0.80438 RFO step: Lambda=-3.34106874D-06. 1 2 3 0.00243177 0.00000336 0.00000000 0.00000891 0.00000852 0.00000852 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.38344 3.00992 2.95451 2.95232 2.93441 2.94407 2.93922 2.95531 2.91931 2.09600 2.09605 2.91684 2.09549 2.09536 2.91927 2.08973 2.09508 2.91941 2.09428 2.09299 2.09068 2.09256 2.89043 2.92704 2.09055 2.09114 2.08492 2.09177 2.08803 2.08564 2.09013 2.08671 2.08628 2.09765 1.89983 1.93788 1.94215 1.90205 1.90876 1.87262 1.94510 1.91971 1.95937 1.91936 1.87911 1.83782 1.98932 1.89124 1.91065 1.92687 1.88092 1.86059 1.99694 1.88804 1.90795 1.91106 1.90266 1.85165 1.99469 1.88840 1.89221 1.90689 1.90916 1.86831 1.92617 1.92338 1.91082 1.92096 1.92253 1.85889 1.94569 1.90402 1.90909 1.91378 1.92514 1.86421 2.13042 2.10480 2.04655 1.94147 1.92774 1.91741 1.90894 1.90922 1.85709 1.96877 1.91400 1.94520 1.87585 1.88174 1.87458 1.97470 1.92135 1.92057 1.88443 1.88485 1.87475 1.96236 1.88863 1.87935 1.95665 1.90017 1.87308 0.89507 -1.23834 3.00467 2.98887 0.85547 -1.18472 -1.20969 2.94009 0.89991 -0.97427 -3.12696 1.13351 -3.09013 1.04036 -0.98235 1.15093 -1.00177 -3.02448 -0.94716 -3.08224 1.19203 1.14532 -0.98976 -2.99868 -3.07290 1.07520 -0.93371 0.92922 3.01925 -1.19053 -1.17028 0.91975 2.99316 3.05228 -1.14087 0.93254 -0.90681 -3.03528 1.22742 1.22680 -0.90168 -2.92217 -3.06273 1.09199 -0.92850 2.34389 -0.85460 0.19531 -3.00318 -1.82457 1.26012 0.91452 3.02461 -1.19555 3.06171 -1.11138 0.95165 -1.17410 0.93599 2.99903 1.00666 -1.11856 3.12560 3.13990 1.01467 -1.02435 -1.11762 3.04034 1.00131 0.94279 -1.18047 3.05938 3.06529 0.94203 -1.10131 -1.19928 2.96065 0.91731 0.92516 -1.19090 3.05895 3.04347 0.92741 -1.10593 -1.19978 2.96735 0.93401 -0.94108 1.16928 -3.06560 1.18558 -2.98725 -0.93894 -3.05305 -0.94269 1.10561 -2.32952 -0.15893 1.86056 0.86809 3.03868 -1.22501 -0.86557 -2.99809 1.21542 1.26860 -0.86392 -2.93359 -2.98694 1.16372 -0.90595 0.00082 0.00011 0.00022 -0.00006 0.00021 0.00003 -0.00028 0.00038 0.00015 -0.00005 0.00004 0.00008 0.00000 -0.00001 0.00019 -0.00001 -0.00007 0.00009 -0.00005 0.00000 -0.00009 0.00005 -0.00015 0.00035 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00003 -0.00014 0.00000 -0.00003 0.00006 -0.00005 -0.00008 0.00009 0.00001 0.00001 0.00002 -0.00014 -0.00004 0.00004 0.00011 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00010 -0.00001 0.00008 0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00009 0.00008 -0.00006 0.00001 0.00000 0.00002 0.00005 -0.00001 -0.00003 0.00013 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 0.00000 -0.00005 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00019 -0.00002 -0.00014 0.00001 0.00005 0.00008 0.00001 -0.00004 0.00000 -0.00007 -0.00001 0.00002 -0.00005 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00009 -0.00006 -0.00007 -0.00002 0.00001 0.00001 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00007 -0.00005 -0.00007 -0.00006 -0.00005 -0.00006 0.00007 0.00008 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0.00170 0.00148 0.00171 0.00129 0.00107 0.00099 0.00057 0.00036 0.00277 0.00175 0.00338 0.00188 0.00086 0.00250 -0.00125 -0.00069 0.00036 -0.00184 -0.00128 -0.00024 -0.00122 -0.00066 0.00038 0.00135 0.00044 0.00097 -0.00016 0.00069 -0.00002 -0.00116 0.00156 0.00066 -0.00015 0.00006 0.00024 0.00004 -0.00009 0.00058 -0.00006 -0.00024 0.00051 -0.00016 -0.00003 -0.00032 0.00011 -0.00058 0.00133 -0.00016 0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00011 -0.00013 -0.00050 0.00002 -0.00074 -0.00041 0.00041 -0.00046 0.00069 0.00051 -0.00064 -0.00063 -0.00094 0.00056 0.00034 0.00145 0.00056 -0.00013 -0.00003 0.00005 -0.00016 -0.00035 -0.00085 0.00002 0.00060 0.00040 -0.00017 0.00007 -0.00011 -0.00012 0.00046 -0.00009 -0.00027 0.00015 0.00059 -0.00039 0.00059 -0.00042 -0.00014 -0.00026 0.00012 -0.00031 0.00031 -0.00025 0.00011 0.00001 0.00004 -0.00047 0.00051 -0.00112 0.00008 0.00010 0.00013 0.00066 0.00021 -0.00030 0.00084 -0.00008 -0.00025 -0.00014 -0.00008 -0.00017 -0.00002 -0.00049 0.00033 0.00004 0.00035 -0.00058 0.00004 0.00211 -0.00034 -0.00140 0.00033 0.00236 0.00251 0.00169 0.00108 0.00123 0.00040 0.00172 0.00188 0.00105 -0.00013 -0.00048 0.00003 0.00110 0.00075 0.00126 0.00035 0.00000 0.00051 -0.00262 -0.00258 -0.00299 -0.00407 -0.00403 -0.00444 -0.00321 -0.00316 -0.00358 -0.00313 -0.00307 -0.00268 -0.00293 -0.00287 -0.00247 -0.00305 -0.00299 -0.00260 -0.00280 -0.00253 -0.00288 -0.00364 -0.00337 -0.00372 -0.00145 -0.00118 -0.00153 -0.00214 -0.00062 -0.00130 0.00022 -0.00274 -0.00122 0.00305 0.00334 0.00346 0.00188 0.00217 0.00229 0.00341 0.00371 0.00382 -0.00209 -0.00170 -0.00150 -0.00182 -0.00143 -0.00123 -0.00231 -0.00192 -0.00172 0.00254 0.00307 0.00270 0.00228 0.00281 0.00244 0.00248 0.00302 0.00264 0.00029 0.00073 0.00073 0.00000 0.00044 0.00044 -0.00003 0.00041 0.00041 0.00228 0.00181 0.00173 0.00191 0.00143 0.00136 0.00125 0.00078 0.00070 0.00244 0.00164 0.00314 0.00093 0.00013 0.00162 -0.00146 -0.00083 -0.00012 -0.00201 -0.00138 -0.00067 -0.00131 -0.00068 0.00003 2.38479 3.01036 2.95548 2.95216 2.93510 2.94404 2.93806 2.95687 2.91997 2.09584 2.09611 2.91708 2.09553 2.09527 2.91985 2.08968 2.09484 2.91992 2.09411 2.09297 2.09036 2.09267 2.88986 2.92837 2.09039 2.09115 2.08489 2.09176 2.08807 2.08562 2.09002 2.08658 2.08578 2.09767 1.89909 1.93747 1.94256 1.90160 1.90945 1.87314 1.94446 1.91908 1.95844 1.91993 1.87945 1.83928 1.98988 1.89111 1.91062 1.92692 1.88077 1.86024 1.99609 1.88806 1.90856 1.91146 1.90248 1.85172 1.99458 1.88828 1.89267 1.90680 1.90889 1.86846 1.92675 1.92299 1.91141 1.92054 1.92240 1.85862 1.94581 1.90371 1.90940 1.91354 1.92525 1.86422 2.13046 2.10432 2.04706 1.94036 1.92782 1.91752 1.90908 1.90988 1.85730 1.96847 1.91484 1.94511 1.87560 1.88160 1.87450 1.97453 1.92133 1.92008 1.88477 1.88489 1.87510 1.96177 1.88867 1.88146 1.95631 1.89878 1.87340 0.89743 -1.23582 3.00636 2.98995 0.85669 -1.18431 -1.20797 2.94197 0.90096 -0.97439 -3.12744 1.13354 -3.08903 1.04111 -0.98110 1.15127 -1.00177 -3.02398 -0.94978 -3.08482 1.18904 1.14124 -0.99379 -3.00312 -3.07611 1.07204 -0.93729 0.92608 3.01618 -1.19320 -1.17321 0.91689 2.99069 3.04923 -1.14386 0.92994 -0.90960 -3.03781 1.22454 1.22316 -0.90504 -2.92589 -3.06417 1.09081 -0.93003 2.34175 -0.85523 0.19401 -3.00296 -1.82732 1.25889 0.91756 3.02795 -1.19209 3.06359 -1.10921 0.95394 -1.17068 0.93970 3.00285 1.00458 -1.12026 3.12410 3.13808 1.01324 -1.02558 -1.11993 3.03842 0.99960 0.94533 -1.17740 3.06208 3.06757 0.94484 -1.09887 -1.19679 2.96366 0.91996 0.92545 -1.19016 3.05968 3.04347 0.92785 -1.10549 -1.19980 2.96776 0.93442 -0.93880 1.17109 -3.06387 1.18748 -2.98582 -0.93759 -3.05180 -0.94191 1.10632 -2.32708 -0.15729 1.86370 0.86902 3.03881 -1.22339 -0.86704 -2.99893 1.21530 1.26659 -0.86530 -2.93426 -2.98825 1.16304 -0.90592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000816 0.000087 0.009781 0.002432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.150012e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 9 3 4 5 11 6 9 12 7 14 15 10 16 17 8 18 19 8 20 21 22 23 13 13 24 25 26 27 28 29 30 31 32 33 1.2613 1.5928 1.5635 1.5623 1.5528 1.5579 1.5554 1.5639 1.5448 1.1092 1.1092 1.5435 1.1089 1.1088 1.5448 1.1058 1.1087 1.5449 1.1082 1.1076 1.1063 1.1073 1.5296 1.5489 1.1063 1.1066 1.1033 1.1069 1.1049 1.1037 1.1061 1.1042 1.104 1.11 -DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 4 5 2 2 2 6 6 9 2 2 2 7 7 14 2 2 2 10 10 16 3 3 3 8 8 18 4 4 4 8 8 20 6 6 6 7 7 22 1 1 3 5 5 5 13 13 24 2 2 2 26 26 27 3 3 3 29 29 30 9 9 9 10 10 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 11 5 11 11 6 9 12 9 12 12 7 14 15 14 15 15 10 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 3 13 13 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 10 32 33 32 33 33 108.8522 111.0322 111.2768 108.9796 109.3637 107.2934 111.4461 109.9913 112.2638 109.9713 107.6652 105.2995 113.9795 108.3603 109.4722 110.4014 107.7689 106.6041 114.4163 108.1767 109.3177 109.4954 109.0142 106.0918 114.2872 108.1974 108.4157 109.2569 109.3871 107.0463 110.3612 110.2017 109.482 110.0629 110.1531 106.5063 111.48 109.0921 109.383 109.6517 110.3024 106.8114 122.0641 120.5959 117.2589 111.2381 110.4516 109.8596 109.3744 109.3905 106.4032 112.8021 109.6643 111.4517 107.4785 107.8157 107.4054 113.1421 110.0851 110.0405 107.9701 107.994 107.4155 112.4348 108.2103 107.679 112.108 108.8719 107.3195 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 9 9 9 12 12 12 2 2 6 6 12 12 2 2 2 6 6 6 9 9 9 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 3 3 3 5 5 5 24 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 9 12 6 9 12 6 9 12 7 14 15 7 14 15 7 14 15 10 16 17 10 16 17 10 16 17 26 27 28 26 27 28 26 27 28 8 18 19 8 18 19 8 18 19 1 13 1 13 1 13 29 30 31 29 30 31 29 30 31 8 20 21 8 20 21 8 20 21 13 24 25 13 24 25 13 24 25 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 10 32 33 10 32 33 9 32 33 9 32 33 9 32 51.2836 -70.9514 172.1548 171.2496 49.0146 -67.8793 -69.3103 168.4547 51.5609 -55.8213 -179.1616 64.9451 -177.0512 59.6085 -56.2848 65.9434 -57.3969 -173.2902 -54.2684 -176.5995 68.2983 65.6217 -56.7093 -171.8116 -176.0642 61.6047 -53.4975 53.2402 172.9904 -68.2121 -67.0522 52.698 171.4955 174.8829 -65.3669 53.4306 -51.9562 -173.9088 70.3257 70.2904 -51.6622 -167.4277 -175.4812 62.5662 -53.1993 134.295 -48.9651 11.1905 -172.0696 -104.5404 72.1995 52.398 173.2971 -68.4997 175.4233 -63.6776 54.5256 -67.2707 53.6284 171.8316 57.6776 -64.089 179.0837 179.9029 58.1364 -58.691 -64.035 174.1984 57.3711 54.0178 -67.6361 175.2894 175.6281 53.9742 -63.1003 -68.7135 169.6325 52.558 53.0078 -68.2334 175.265 174.3779 53.1367 -63.3649 -68.7422 170.0166 53.5151 -53.92 66.9947 -175.6461 67.9286 -171.1567 -53.7975 -174.9269 -54.0121 63.347 -133.4715 -9.106 106.6022 49.7381 174.1036 -70.1882 -49.5937 -171.7781 69.6385 72.6855 -49.4989 -168.0822 -171.1393 66.6763 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 160.12779999999998 AuxInfo=1/0/N:11,12,7,8,10,13,4,5,6,9,2,3,1/CRV:10.3,13.1/rA:33O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s3;s5;s2;s3;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.563768 0.000000 2.423284 1.568686 0.000000 3.764002 1.551462 2.551626 0.000000 4.084298 1.553224 2.558177 2.526843 0.000000 2.760244 2.565899 1.547126 2.945792 3.929574 0.000000 4.008086 2.571829 2.995946 1.532108 3.915116 2.530345 0.000000 3.062177 3.003783 2.565121 2.522691 4.397306 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AuxInfo=1/0/N:11,12,7,8,10,13,4,5,6,9,2,3,1/CRV:10.3,13.1/rA:33O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s3;s5;s2;s3;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645188 0.000000 2.468355 1.592782 0.000000 3.860786 1.563460 2.567237 0.000000 4.162565 1.562299 2.600745 2.544406 0.000000 2.795909 2.603588 1.557933 2.953656 3.977958 0.000000 4.138890 2.606550 3.032521 1.544831 3.953073 2.553608 0.000000 3.181267 3.051573 2.606418 2.536521 4.454170 1.544812 1.544885 0.000000 1.261260 2.578766 1.555368 3.135189 2.945746 2.549819 3.777292 3.186617 0.000000 3.605448 2.610909 3.070656 3.127867 1.543523 4.463777 4.533769 4.800100 2.558706 0.000000 4.978893 1.552821 2.596768 2.542751 2.508854 3.185000 3.126646 3.755315 3.949670 3.926477 0.000000 3.344302 2.621100 1.563883 3.970554 3.189372 2.520232 4.438358 3.937558 2.479629 3.780191 3.023290 0.000000 2.427779 3.042935 2.633994 3.710997 2.552201 3.963537 4.784260 4.537538 1.529551 1.548922 4.435287 3.160929 0.000000 4.906629 2.183368 3.527917 1.109153 2.752844 3.978110 2.193474 3.505109 4.112899 3.482909 2.736078 4.785573 4.422053 0.000000 3.367969 2.197921 2.832434 1.109182 2.742464 3.326273 2.159314 2.781073 2.802617 2.726143 3.503678 4.316274 3.231402 1.778655 0.000000 5.121130 2.179737 3.549208 2.725129 1.108886 4.767902 4.196910 5.024147 3.956405 2.180485 2.727365 4.188379 3.508641 2.465542 3.014342 0.000000 4.622492 2.194621 2.899715 3.505019 1.108815 4.360676 4.781990 5.137803 3.361633 2.174199 2.676348 2.900521 2.857433 3.725009 3.793732 1.772204 0.000000 2.535017 3.546417 2.173955 3.935358 4.757164 1.105840 3.502913 2.176269 2.694854 5.018429 4.188591 2.745141 4.190497 5.002942 4.110811 5.653724 5.043825 0.000000 3.861827 2.908092 2.178897 3.412135 4.362201 1.108666 2.865884 2.180052 3.492244 5.147020 2.906570 2.669551 4.790766 4.272888 4.053604 5.053698 4.595886 1.780679 0.000000 4.988479 2.896999 3.457674 2.190236 4.322084 2.868676 1.108243 2.188505 4.524283 5.198954 2.822372 4.622132 5.526425 2.525141 3.085171 4.460451 5.009161 3.878774 2.738401 0.000000 4.728420 3.551661 4.032141 2.180476 4.723373 3.512260 1.107565 2.189154 4.531456 5.129862 4.108685 5.497146 5.462571 2.517299 2.468059 4.823876 5.654980 4.338359 3.877898 1.775497 0.000000 2.585886 3.485933 2.915156 2.833376 4.648170 2.174507 2.181801 1.106342 2.913256 4.629378 4.513813 4.323964 4.222303 3.835097 2.623447 5.266524 5.412692 2.456135 3.084583 3.096689 2.485314 0.000000 3.992576 4.043695 3.547196 3.501411 5.507954 2.179009 2.190892 1.107335 4.176325 5.906642 4.493405 4.694728 5.590541 4.354926 3.802355 6.040781 6.145874 2.527467 2.466908 2.493579 2.555420 1.777310 0.000000 3.719575 2.934475 3.523457 2.857418 2.190799 4.677757 4.244901 4.650963 2.908249 1.106273 4.329678 4.553088 2.181717 3.115652 2.164986 2.486608 3.092140 5.274460 5.444880 5.038344 4.619406 4.342209 5.742086 0.000000 4.503741 3.555077 4.056102 4.130321 2.183458 5.512986 5.590129 5.905820 3.500682 1.106584 4.688411 4.506810 2.182156 4.310938 3.736686 2.536405 2.461126 6.028807 6.150678 6.210512 6.153237 5.719607 7.012044 1.771941 0.000000 5.158650 2.226301 2.824149 2.878231 3.501262 2.839398 2.876279 3.370158 4.317968 4.802191 1.103290 3.258463 5.106616 3.193239 3.906720 3.771061 3.693802 3.839359 2.249684 2.288443 3.880102 4.314599 3.877188 5.122979 5.656690 0.000000 5.803422 2.189369 3.553438 2.714836 2.779613 4.118752 3.402850 4.393276 4.758774 4.243044 1.106919 4.082398 5.065866 2.440062 3.713963 2.533371 3.059747 5.174604 3.855792 2.998146 4.192636 5.127776 5.103529 4.502252 4.894842 1.782167 0.000000 5.359875 2.210681 2.924567 3.515798 2.705107 3.712009 4.169615 4.592110 4.254875 4.157000 1.104937 2.758716 4.571650 3.718308 4.362788 3.016950 2.397614 4.562491 3.345499 3.865954 5.185372 5.320773 5.316624 4.793180 4.752501 1.784403 1.782660 0.000000 3.847390 2.853575 2.240652 4.337549 2.848793 3.512827 5.109930 4.813054 2.811198 3.402015 3.260466 1.103673 2.918687 5.005195 4.616170 3.837363 2.244944 3.785361 3.689429 5.316188 6.142177 5.116654 5.663740 4.355744 3.896620 3.789660 4.183106 2.758092 0.000000 3.154487 3.575118 2.203886 4.766582 4.126874 2.784698 5.070088 4.255717 2.650162 4.428053 4.078651 1.106051 3.449655 5.683123 4.966585 5.179932 3.851434 2.548201 3.039565 5.332198 6.084011 4.502376 4.897098 5.174883 5.126012 4.174668 5.155680 3.831996 1.787366 0.000000 4.264323 2.934092 2.201961 4.283967 3.707015 2.706449 4.553291 4.151178 3.455883 4.606325 2.750818 1.104238 4.197276 4.998801 4.861536 4.547159 3.341115 3.040020 2.381314 4.469800 5.656451 4.774482 4.745294 5.348197 5.324335 2.748117 3.826276 2.331470 1.786170 1.781512 0.000000 2.522482 4.023047 3.548012 4.423543 3.520967 4.687789 5.426003 5.084977 2.147972 2.214757 5.479583 4.123704 1.104011 5.125986 3.715272 4.361581 3.887028 4.763176 5.622932 6.286417 5.957223 4.544812 6.099999 2.486825 2.593776 6.114440 6.069619 5.668740 3.919769 4.217556 5.195009 0.000000 3.040796 3.488299 2.947942 4.488791 2.864974 4.362871 5.544328 5.228659 2.145439 2.177976 4.640969 2.884859 1.110029 5.169012 4.191074 3.870343 2.725412 4.492443 5.047035 6.155675 6.335139 5.038795 6.239021 3.084307 2.453006 5.340951 5.347023 4.509852 2.354191 3.077515 3.927537 1.783440 0.000000 0.9927606 0.8395977 0.6951078 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6856 LenP2D= 23963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.55D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -543.398268081531 -543.529913545346 -0.131645463815 -543.707810425954 -0.177896880608 -543.313684853842 0.394125572112 -543.710331241699 -0.396646387857 -543.754654006161 -0.044322764462 -543.754797937946 -0.000143931785 -543.754836846747 -0.000038908801 -543.754838283583 -0.000001436836 -543.755933925924 -0.001095642341 -543.755939008660 -0.000005082736 -543.755939060645 -0.000000051985 -543.755939110446 -0.000000049801 -543.755939130461 -0.000000020015 -543.755939134151 -0.000000003691 -543.755939134211 -0.000000000060 -543.755939134219 -0.000000000008 -543.755939134 17 5.413719933042e+02 -3.087641327822e+03 1.090694855195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43428813e-01 1.09042618e+00 3.58239351e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 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 0.013849724 -0.070975254 -0.022882518 -0.003718702 0.010477024 -0.000692727 0.005448389 -0.004082393 -0.000931190 -0.000615872 0.000529275 -0.003306043 -0.000011001 0.003989546 0.001632278 -0.000298849 -0.007247587 0.002829909 0.006383773 0.000998464 -0.005353400 0.003287958 -0.008135174 -0.004459814 -0.014288588 0.055278630 0.019479987 -0.006163958 0.009857828 -0.006482997 0.003930978 -0.003076773 0.001046204 -0.003462712 0.002501758 0.005301529 -0.011587294 -0.003534724 -0.003963695 -0.000842976 0.003030683 0.000685908 0.001847192 -0.001958432 -0.000098315 0.001851419 0.000997692 -0.001008907 -0.001205055 0.000277569 0.000435377 -0.000802531 0.001789179 -0.000330923 0.000454728 0.000881304 0.000892496 0.000530685 0.000501300 0.000849577 0.000241309 0.000095049 -0.001029278 0.001320063 0.002349511 0.001985136 0.001693686 -0.000195177 0.000807604 -0.001452742 -0.000257185 0.001789978 -0.000105169 0.000111439 0.000090995 0.004472948 -0.000432508 0.002421121 0.000478338 0.006223439 -0.004279476 -0.004225722 0.001302922 0.005391361 -0.005037894 0.001737594 0.001883808 -0.001403781 -0.005914990 0.000441957 0.004524505 0.001584677 0.002684450 0.003759967 -0.001226754 0.002165010 0.001147183 0.002522068 0.002004598 0.070975254 0.010323080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -543.759417872731 -543.761774171313 -0.002356298581 -543.761621378595 0.000152792718 -543.761826835626 -0.000205457031 -543.761831803765 -0.000004968139 -543.762969424668 -0.001137620903 -543.762974627594 -0.000005202927 -543.762974690815 -0.000000063221 -543.762974731311 -0.000000040495 -543.762974742771 -0.000000011460 -543.762974746382 -0.000000003611 -543.762974746461 -0.000000000078 -543.762974746470 -0.000000000009 -543.762974746 13 5.408165206121e+02 -3.065261171385e+03 1.079867946660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 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 -18.747868 -9.978465 -9.915738 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0.30294 0.20132 0.26593 0.35951 0.56523 0.84414 -0.71995 0.03894 -0.60102 -0.12562 0.47048 0.18616 0.20742 -0.73326 0.12143 -0.35052 0.24228 -0.27172 -0.50868 -0.12115 0.45766 0.36605 -0.34527 0.26167 -0.65734 -0.62682 0.68871 -0.85732 -0.23741 0.06996 0.09363 0.85800 0.24612 0.01509 -0.24343 0.45555 0.15162 0.56814 0.97598 0.36284 0.45671 0.03467 0.42922 0.02220 -1.38218 -0.47965 -0.59008 0.36776 0.42638 -0.41126 0.65047 0.91915 0.38657 -0.46946 -1.74937 -0.34562 -0.05111 0.00958 0.50585 0.19742 0.23950 0.13613 -1.41139 0.62113 -0.70659 0.54614 1.61048 0.83454 -0.62555 -0.05361 0.63285 -1.11283 0.85862 -0.47139 -0.68870 0.07510 0.06361 -0.39825 0.47265 -0.60502 -0.23509 0.14960 -0.06835 0.01868 -0.02283 0.03075 -0.00593 -0.02126 -0.11408 0.01999 0.03964 -0.02913 -0.06100 0.05558 0.01734 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13253 0.85914 0.97607 0.86424 1.28236 1.05206 1.03456 0.41804 0.22788 0.35191 1.17441 0.81394 0.71945 0.54099 0.85847 0.83575 0.85643 -0.06304 -0.04742 -0.04841 1.17439 0.81385 0.71880 0.57547 0.85973 0.86320 0.84514 -0.00603 -0.03621 -0.04809 1.17430 0.81413 0.72002 0.66061 0.87427 0.90890 0.87175 0.10217 0.19773 0.14721 1.17430 0.81413 0.72005 0.66541 0.86787 0.88949 0.89749 0.09711 0.17530 0.17196 1.17429 0.81416 0.72034 0.65866 0.86104 0.91455 0.88355 0.11469 0.18163 0.14346 1.17429 0.81423 0.72100 0.63745 0.87446 0.86820 0.91395 0.13353 0.08602 0.18994 1.17428 0.81424 0.72091 0.63800 0.90764 0.87399 0.87919 0.17250 0.11293 0.13303 1.17472 0.81370 0.79171 0.39843 0.87922 0.83404 0.70874 0.08481 0.05329 0.15302 1.17428 0.81424 0.72155 0.63806 0.90617 0.85120 0.90080 0.17501 0.07566 0.17819 1.17424 0.81422 0.72138 0.73847 0.91159 0.89796 0.90003 0.22044 0.22323 0.20483 1.17425 0.81421 0.72123 0.74317 0.91889 0.92685 0.85963 0.22855 0.25268 0.16026 1.17425 0.81413 0.72332 0.66016 0.87912 0.88808 0.91615 0.14679 0.10730 0.21131 0.51488 0.29096 0.51653 0.27297 0.51335 0.27938 0.51491 0.28805 0.51130 0.26617 0.51513 0.29483 0.51592 0.28480 0.51477 0.28582 0.51276 0.25104 0.51518 0.28907 0.51548 0.26335 0.51420 0.27413 0.51331 0.26166 0.51044 0.27448 0.51310 0.26473 0.51360 0.26876 0.50974 0.25542 0.51133 0.25420 0.50977 0.24528 0.50821 0.26747 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 O 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 -0.198799 0.359423 0.239757 -0.471088 -0.473102 -0.466369 -0.413060 -0.426712 0.108314 -0.435164 -0.806391 -0.799717 -0.520620 0.194156 0.210503 0.207272 0.197037 0.222535 0.190038 0.199280 0.199415 0.236199 0.195750 0.221176 0.211669 0.225028 0.215078 0.222165 0.217647 0.234842 0.234472 0.244947 0.224325 0.00000 -1.19833085e-01 1.18559151e+00 3.75236161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3046 3.0135 0.9538 3.1754 -77.9042 -89.2422 -79.6309 -2.6442 -0.5599 -2.9649 4.3550 -6.9831 2.6282 -2.6442 -0.5599 -2.9649 -16.1844 10.6994 -7.9066 4.8167 -4.0800 -1.4104 -3.4132 -4.6901 3.6497 1.9058 -1237.2823 -1000.1160 -665.3686 6.6307 6.5031 -7.8132 -28.4124 1.4337 3.0030 -373.4055 -316.7770 -271.7366 0.3542 -8.6301 3.4134 0 -543.7629747 8.292E-9 1.994E-4 3.2378018,-5.1917896,1.9539878,-1.965861,-0.4163053,-2.2043347 C01 [X(C12H20O1)] -0.1198331 1.1855915 0.3752362 @ 0.000098113 -0.000744014 -0.000315007 -0.000134761 0.000133176 0.000161831 -0.000231367 -0.000573614 -0.000493126 -0.000034513 0.000047604 -0.000134483 0.000048092 -0.000032039 0.000121365 -0.000072429 0.000135401 0.000210548 0.000037146 -0.000006613 -0.000130549 0.000100266 -0.000135241 -0.000070815 0.000052183 0.001075364 0.000255621 -0.000030502 0.000256329 -0.000276971 0.000036745 0.000151414 0.000019363 -0.000124042 0.000107495 0.000458733 0.000142145 -0.000732158 0.000297745 -0.000026468 -0.000060098 0.000001837 -0.000016426 0.000012783 -0.000062250 0.000019772 0.000023041 0.000029971 -0.000018150 -0.000002723 -0.000034324 -0.000010729 0.000011129 0.000020842 -0.000007945 -0.000040683 -0.000069756 -0.000015120 -0.000034489 -0.000039952 0.000057617 -0.000050388 0.000037771 0.000037248 0.000037446 0.000073023 0.000028458 -0.000052702 -0.000009265 0.000022314 -0.000022327 0.000017084 0.000030765 0.000067972 -0.000055919 0.000001095 -0.000004091 0.000004476 0.000062966 -0.000005851 0.000062146 0.000003304 0.000010275 0.000021578 0.000007697 0.000028307 -0.000013192 0.000013313 0.000045434 -0.000013114 -0.000014728 0.000045105 -0.000050920 0.000061656 0.000115968 0.000067410 -0.000123714 0.000192790 -0.000091699 160.12779999999998 AuxInfo=1/0/N:11,12,7,8,10,13,4,5,6,9,2,3,1/CRV:10.3,13.1/rA:33O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s3;s5;s2;s3;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000278222 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:11,12,7,8,10,13,4,5,6,9,2,3,1/CRV:10.3,13.1/rA:33O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s3;s5;s2;s3;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6833.inp" -scrdir="/scratch/" chk=000278222-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278222 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 16 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 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 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 (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| 0.000948 0.000209 0.020888 0.006233 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.614687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.8137594683 170 392 170 50 50 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 33 33 33 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 0 160.12779999999998 AuxInfo=1/0/N:11,12,7,8,10,13,4,5,6,9,2,3,1/CRV:10.3,13.1/rA:33O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s3;s5;s2;s3;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645188 0.000000 2.468354 1.592782 0.000000 3.860786 1.563461 2.567237 0.000000 4.162564 1.562299 2.600745 2.544406 0.000000 2.795908 2.603588 1.557933 2.953657 3.977959 0.000000 4.138889 2.606550 3.032521 1.544831 3.953072 2.553609 0.000000 3.181266 3.051573 2.606418 2.536521 4.454170 1.544812 1.544886 0.000000 1.261259 2.578765 1.555368 3.135189 2.945746 2.549819 3.777292 3.186617 0.000000 3.605448 2.610909 3.070656 3.127867 1.543523 4.463777 4.533768 4.800100 2.558706 0.000000 4.978893 1.552821 2.596768 2.542751 2.508854 3.185001 3.126646 3.755315 3.949670 3.926477 0.000000 3.344300 2.621099 1.563883 3.970554 3.189371 2.520231 4.438358 3.937557 2.479628 3.780191 3.023290 0.000000 2.427779 3.042935 2.633994 3.710997 2.552201 3.963538 4.784259 4.537538 1.529551 1.548921 4.435287 3.160929 0.000000 4.906629 2.183369 3.527918 1.109154 2.752844 3.978111 2.193474 3.505109 4.112899 3.482909 2.736079 4.785573 4.422053 0.000000 3.367969 2.197922 2.832434 1.109182 2.742464 3.326274 2.159313 2.781073 2.802618 2.726143 3.503678 4.316274 3.231402 1.778655 0.000000 5.121130 2.179737 3.549208 2.725129 1.108887 4.767903 4.196910 5.024147 3.956405 2.180485 2.727366 4.188380 3.508641 2.465542 3.014341 0.000000 4.622491 2.194620 2.899715 3.505019 1.108815 4.360676 4.781989 5.137803 3.361633 2.174199 2.676347 2.900521 2.857432 3.725010 3.793732 1.772204 0.000000 2.535016 3.546416 2.173955 3.935358 4.757164 1.105839 3.502912 2.176268 2.694854 5.018429 4.188590 2.745141 4.190497 5.002942 4.110810 5.653724 5.043824 0.000000 3.861826 2.908093 2.178898 3.412135 4.362201 1.108667 2.865885 2.180053 3.492245 5.147021 2.906570 2.669551 4.790767 4.272889 4.053604 5.053699 4.595887 1.780679 0.000000 4.988478 2.896999 3.457674 2.190236 4.322083 2.868677 1.108243 2.188505 4.524283 5.198954 2.822372 4.622131 5.526425 2.525141 3.085171 4.460451 5.009161 3.878774 2.738401 0.000000 4.728419 3.551662 4.032141 2.180476 4.723373 3.512261 1.107565 2.189154 4.531456 5.129862 4.108685 5.497146 5.462571 2.517299 2.468059 4.823876 5.654980 4.338359 3.877898 1.775498 0.000000 2.585886 3.485934 2.915157 2.833376 4.648170 2.174508 2.181802 1.106342 2.913256 4.629378 4.513813 4.323964 4.222303 3.835097 2.623447 5.266525 5.412692 2.456134 3.084583 3.096689 2.485314 0.000000 3.992576 4.043695 3.547196 3.501411 5.507954 2.179009 2.190892 1.107334 4.176325 5.906642 4.493404 4.694727 5.590541 4.354926 3.802354 6.040781 6.145873 2.527466 2.466907 2.493579 2.555420 1.777310 0.000000 3.719575 2.934476 3.523457 2.857419 2.190799 4.677758 4.244901 4.650963 2.908250 1.106273 4.329678 4.553088 2.181717 3.115653 2.164987 2.486608 3.092140 5.274460 5.444881 5.038344 4.619406 4.342210 5.742086 0.000000 4.503740 3.555077 4.056101 4.130321 2.183458 5.512987 5.590128 5.905820 3.500682 1.106584 4.688411 4.506810 2.182155 4.310938 3.736686 2.536406 2.461127 6.028806 6.150678 6.210512 6.153237 5.719607 7.012043 1.771940 0.000000 5.158650 2.226301 2.824149 2.878232 3.501262 2.839399 2.876280 3.370159 4.317968 4.802191 1.103290 3.258463 5.106616 3.193240 3.906721 3.771062 3.693802 3.839359 2.249684 2.288443 3.880103 4.314600 3.877188 5.122979 5.656691 0.000000 5.803421 2.189369 3.553438 2.714837 2.779613 4.118753 3.402850 4.393277 4.758774 4.243044 1.106919 4.082398 5.065866 2.440063 3.713962 2.533371 3.059746 5.174604 3.855793 2.998146 4.192637 5.127777 5.103529 4.502252 4.894842 1.782167 0.000000 5.359873 2.210680 2.924566 3.515797 2.705106 3.712009 4.169615 4.592109 4.254874 4.156999 1.104936 2.758716 4.571650 3.718308 4.362787 3.016950 2.397614 4.562491 3.345499 3.865954 5.185372 5.320773 5.316623 4.793180 4.752501 1.784403 1.782659 0.000000 3.847390 2.853574 2.240652 4.337549 2.848793 3.512827 5.109930 4.813054 2.811198 3.402015 3.260466 1.103674 2.918687 5.005195 4.616170 3.837363 2.244944 3.785361 3.689429 5.316187 6.142177 5.116654 5.663739 4.355744 3.896620 3.789660 4.183106 2.758091 0.000000 3.154487 3.575117 2.203886 4.766582 4.126874 2.784697 5.070087 4.255717 2.650162 4.428053 4.078650 1.106050 3.449655 5.683123 4.966584 5.179932 3.851433 2.548201 3.039565 5.332197 6.084011 4.502376 4.897097 5.174883 5.126012 4.174668 5.155679 3.831996 1.787366 0.000000 4.264323 2.934092 2.201961 4.283967 3.707014 2.706449 4.553291 4.151179 3.455883 4.606325 2.750819 1.104238 4.197276 4.998802 4.861536 4.547160 3.341115 3.040021 2.381314 4.469800 5.656451 4.774482 4.745293 5.348197 5.324335 2.748118 3.826276 2.331470 1.786170 1.781511 0.000000 2.522482 4.023047 3.548012 4.423543 3.520968 4.687789 5.426003 5.084977 2.147973 2.214758 5.479584 4.123704 1.104012 5.125987 3.715273 4.361582 3.887029 4.763176 5.622933 6.286417 5.957224 4.544813 6.099999 2.486826 2.593775 6.114441 6.069619 5.668740 3.919770 4.217557 5.195009 0.000000 3.040796 3.488298 2.947941 4.488791 2.864973 4.362871 5.544327 5.228659 2.145439 2.177976 4.640969 2.884859 1.110029 5.169012 4.191074 3.870343 2.725412 4.492442 5.047035 6.155675 6.335139 5.038795 6.239020 3.084307 2.453006 5.340951 5.347023 4.509851 2.354191 3.077515 3.927538 1.783440 0.000000 C12H20O 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 0 160.12779999999998 AuxInfo=1/0/N:11,12,7,8,10,13,4,5,6,9,2,3,1/CRV:10.3,13.1/rA:33O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s3;s5;s2;s3;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9927606 0.8395977 0.6951079 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= 7021 NPrTT= 34786 LenC2= 6856 LenP2D= 23963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.55D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -543.415489572984 -543.540841252008 -0.125351679024 -543.680447313538 -0.139606061530 -542.888032451330 0.792414862208 -543.665009480888 -0.776977029558 -543.761690832519 -0.096681351631 -543.761812853340 -0.000122020821 -543.761897603543 -0.000084750203 -543.761900959346 -0.000003355804 -543.762863797883 -0.000962838536 -543.762868230968 -0.000004433085 -543.762868181588 0.000000049380 -543.762868320354 -0.000000138767 -543.762868366143 -0.000000045789 -543.762868369736 -0.000000003593 -543.762868369828 -0.000000000092 -543.762868369843 -0.000000000015 -543.762868369844 0.000000000000 -543.762868370 18 5.408170632215e+02 -3.065261739884e+03 1.079868048824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149960. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.00D-15 1.00D-09 XBig12= 1.36D+02 2.62D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.00D-15 1.00D-09 XBig12= 3.16D+01 9.86D-01. 99 vectors produced by pass 2 Test12= 6.00D-15 1.00D-09 XBig12= 2.68D-02 1.07D-02. 99 vectors produced by pass 3 Test12= 6.00D-15 1.00D-09 XBig12= 9.72D-06 2.70D-04. 42 vectors produced by pass 4 Test12= 6.00D-15 1.00D-09 XBig12= 5.25D-10 2.06D-06. 3 vectors produced by pass 5 Test12= 6.00D-15 1.00D-09 XBig12= 2.14D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 441 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.729 -2.499 124.521 0.349 1.167 114.381 196.742 -6.180 221.145 0.513 10.987 193.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2038S 2018-03-25T16:41:58.000+02:00 -18.74788 -9.97847 -9.91572 -9.91555 -9.90130 -9.90029 -9.89453 -9.89080 -9.88741 -9.88396 -9.88212 -9.88185 -9.87791 -0.94354 -0.77493 -0.72151 -0.69785 -0.68395 -0.63398 -0.61852 -0.59921 -0.56071 -0.53395 -0.50871 -0.49412 -0.44172 -0.42427 -0.41528 -0.41198 -0.39543 -0.38504 -0.36894 -0.36864 -0.36178 -0.35358 -0.34708 -0.34036 -0.33376 -0.32476 -0.31935 -0.30404 -0.30041 -0.29751 -0.29485 -0.28529 -0.27885 -0.26095 -0.24940 -0.24657 -0.18774 -0.05951 0.07046 0.07522 0.09188 0.09448 0.10366 0.11125 0.11566 0.11896 0.12607 0.13055 0.14173 0.14249 0.14698 0.15141 0.15309 0.15814 0.17120 0.17808 0.18351 0.19142 0.19793 0.20345 0.20945 0.21055 0.21516 0.22341 0.22467 0.22982 0.23053 0.23704 0.24282 0.24689 0.27310 0.27823 0.29258 0.29795 0.30234 0.31068 0.32988 0.34084 0.35173 0.35471 0.35656 0.37108 0.38411 0.39515 0.39950 0.41412 0.42377 0.43440 0.44043 0.44596 0.46180 0.46996 0.48825 0.50279 0.50835 0.51651 0.54432 0.55330 0.56290 0.57547 0.59418 0.60261 0.61321 0.64958 0.67541 0.69380 0.76625 0.77814 0.83415 0.85684 0.86909 0.88720 0.91727 0.92469 0.93872 0.95315 0.98450 0.99872 1.01752 1.02224 1.04456 1.05737 1.07573 1.09790 1.12134 1.13273 1.14009 1.14550 1.17375 1.18057 1.18599 1.19932 1.21413 1.22687 1.23495 1.26017 1.31676 1.34508 1.36090 1.41362 1.42721 1.46703 1.49557 1.71525 22.42352 22.53733 22.57604 22.60794 22.63401 22.65589 22.66203 22.67459 22.69134 22.69517 22.71687 22.73807 41.56082 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 O 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 -0.198787 0.359235 0.240742 -0.471052 -0.473081 -0.466605 -0.413014 -0.426592 0.107908 -0.435071 -0.806441 -0.799905 -0.520708 0.194145 0.210458 0.207278 0.197059 0.222536 0.190034 0.199221 0.199396 0.236157 0.195716 0.221161 0.211667 0.225006 0.215081 0.222166 0.217654 0.234845 0.234487 0.244956 0.224349 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.198787 0.359235 0.240742 -0.066449 -0.068743 -0.054036 -0.014397 0.005281 0.107908 -0.002243 -0.144187 -0.112919 -0.051404 0.00000 -1.87726428e-01 1.18365198e+00 3.53086060e-01 1.27729284e+02 -2.49880819e+00 1.24521289e+02 3.48955926e-01 1.16668774e+00 1.14380657e+02 -14.2525 -0.0006 -0.0005 0.0005 7.0215 32.3074 85.0925 117.5420 153.7832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.0342 117.4360 153.7107 184.3737 220.3369 237.7673 256.2090 269.6032 299.4350 321.1618 344.9717 353.2949 381.2225 393.1279 426.8872 441.8089 480.5707 503.9433 526.2067 575.3068 593.8585 685.7516 728.8013 776.6646 821.3795 836.9370 859.4576 872.3703 893.2500 917.6628 929.9523 945.4827 951.8611 999.8958 1008.3642 1023.9884 1044.9738 1055.2907 1068.1977 1099.8173 1108.1844 1138.2100 1147.9721 1154.4206 1177.0056 1189.6779 1211.3627 1234.5279 1243.9447 1270.7345 1284.0854 1289.4174 1307.5053 1332.9983 1334.6048 1341.9854 1344.1989 1350.2974 1350.9016 1379.9434 1389.9872 1447.1867 1449.8441 1458.2100 1463.9381 1470.6935 1475.2631 1480.1350 1484.3040 1485.5704 1488.6787 1494.3327 1611.8193 2960.3530 2965.6032 2973.2814 2974.2701 2977.9676 2979.2898 2984.8368 2990.1037 2994.2134 3014.8273 3019.0306 3029.1181 3041.3619 3047.2280 3054.6599 3061.9901 3066.3396 3072.8255 3084.4986 3090.7166 6.0206 2.5247 1.4676 1.9173 2.4374 1.4224 1.6852 2.2038 2.1580 2.1790 2.3906 2.1859 2.3888 3.1565 2.8534 3.1758 3.0843 1.9896 3.1726 1.9829 3.7112 2.9374 2.4964 1.8696 1.8865 1.7879 1.8070 2.2165 1.7073 2.2181 1.7915 1.6162 1.7257 1.5249 1.8214 1.7476 1.7806 2.2286 1.6183 1.4751 2.0499 2.0933 2.1447 2.5008 1.7918 1.6999 1.8975 1.5469 2.2454 1.4100 1.4946 1.5248 1.4095 1.4103 1.3848 1.3969 1.4592 1.4187 1.4838 1.2002 1.1931 1.0828 1.0780 1.0785 1.0811 1.0761 1.0585 1.0807 1.0714 1.0572 1.0836 1.0594 9.8098 1.0589 1.0594 1.0641 1.0565 1.0520 1.0489 1.0408 1.0639 1.0641 1.0974 1.0980 1.1014 1.0974 1.1006 1.1022 1.0982 1.0974 1.0982 1.0979 1.0983 0.0256 0.0205 0.0204 0.0384 0.0697 0.0474 0.0652 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