Gaussian 09 GINC-KIMIK2124 CBGUSER 000074178 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.22489999999988 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,17,16,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(11,12)(14,15)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41SOCCC3C3C3C3C3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s5s6;s5;s6;s3;s3;s3;s4;s4;s4;s8s9;s1s16;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29237.inp" -scrdir="/scratch/" chk=000074178.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074178 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 32 16 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 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 41 7 40 5 10 11 12 6 13 14 15 7 8 7 9 16 18 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 38 39 1.8178 1.341 1.3638 0.9736 1.5377 1.5441 1.5441 1.5456 1.4934 1.5639 1.5596 1.5594 1.3727 1.3739 1.3948 1.3948 1.3948 1.0815 1.395 1.0843 1.0984 1.0969 1.0969 1.0967 1.097 1.0931 1.0934 1.0964 1.0965 1.0939 1.0961 1.098 1.0959 1.0959 1.0963 1.0964 1.0953 1.0971 1.4914 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 17 7 5 5 5 10 10 11 6 6 6 13 13 14 3 3 7 4 4 7 2 2 5 5 5 16 6 6 16 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 8 8 9 1 1 1 16 16 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 41 40 10 11 12 11 12 12 13 14 15 14 15 15 7 8 8 7 9 9 5 6 6 16 18 18 16 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 9 17 17 16 38 39 38 39 39 96.4902 106.3871 109.6562 109.668 113.8645 109.1945 107.1691 107.1632 115.342 111.1933 111.1913 105.4941 105.509 107.6135 119.2015 117.5873 123.2112 120.7789 119.2183 120.0028 121.5842 120.0091 118.4066 118.3786 125.6245 115.9968 119.9987 122.4137 117.5683 109.8709 112.7465 112.7991 105.2101 105.5385 110.151 111.0463 110.5419 113.9857 107.1378 107.601 106.1812 113.2806 110.6657 111.1006 107.2425 106.6458 107.6299 113.7831 111.6496 110.5597 109.8522 104.0256 106.4648 111.3413 111.3058 110.9353 108.0115 107.2898 107.78 111.4676 112.7189 111.1011 108.7949 107.2361 105.1897 120.0019 120.0229 119.9751 111.5862 108.6604 108.7005 110.7063 110.7605 106.2499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 40 40 10 10 11 11 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 13 13 14 14 15 15 6 6 6 14 14 14 15 15 15 6 6 6 13 13 13 15 15 15 6 6 6 13 13 13 14 14 14 3 3 8 8 3 3 7 7 4 4 9 9 4 4 7 7 5 5 18 18 6 6 19 19 8 8 8 9 9 9 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 16 16 16 16 16 16 17 17 17 7 7 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 17 16 38 39 5 6 7 8 7 8 7 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 6 2 6 16 18 16 18 2 5 2 5 16 19 16 19 9 17 9 17 8 17 8 17 1 38 39 1 38 39 179.9746 57.6334 -57.5887 112.2275 -67.8601 179.9703 -0.0066 60.0749 -119.902 -59.9778 120.0452 -179.3505 -62.3482 63.2037 -59.1663 57.836 -176.612 56.5934 173.5957 -60.8524 51.57 170.3443 -70.1539 -68.6069 50.1674 169.6691 175.6296 -65.5961 53.9057 65.8314 -54.6441 -174.1496 -172.7248 66.7997 -52.7058 -55.6232 -176.0987 64.3959 -29.9144 150.0556 90.1291 -89.901 -149.9761 29.9938 80.5224 -44.5214 -162.852 -42.5967 -167.6406 74.0289 -156.3498 78.6064 -39.7242 -60.3972 179.0254 59.0166 65.326 -55.2515 -175.2602 177.6059 57.0284 -62.9803 52.8829 -69.7991 172.4233 -72.8491 164.4688 46.6912 174.8811 52.1991 -65.5785 -0.0509 -179.9647 179.9246 0.0109 179.9657 -0.0613 -0.0102 179.9628 0.0511 179.9662 -179.9187 -0.0035 -179.9742 1.6621 -0.004 -178.3677 0.0022 179.98 -179.9734 0.0044 0.0047 -179.9731 178.4464 -1.5314 90.0005 -148.841 -31.2465 -90.0217 31.1368 148.7313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 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 41 41 41 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= 11935 NPrTT= 58398 LenC2= 10971 LenP2D= 35149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.78D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00226 0.00230 0.00235 0.00237 0.00378 0.00391 0.00409 0.00724 0.01006 0.01464 0.01647 0.01712 0.01809 0.02110 0.02200 0.02306 0.02364 0.02557 0.04356 0.04759 0.05136 0.05196 0.05227 0.05263 0.05354 0.05409 0.05444 0.05527 0.05561 0.05596 0.05604 0.05658 0.05676 0.05707 0.05913 0.06162 0.06317 0.06542 0.06934 0.11223 0.13696 0.13962 0.14655 0.15129 0.15279 0.15662 0.15699 0.15977 0.15990 0.15993 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16026 0.16054 0.16105 0.16128 0.16241 0.16274 0.16348 0.16554 0.18244 0.19075 0.21766 0.22528 0.23323 0.23670 0.24777 0.25001 0.25475 0.26085 0.27055 0.27271 0.27971 0.27990 0.28301 0.28925 0.30763 0.33125 0.33632 0.33795 0.33846 0.33938 0.33961 0.34010 0.34038 0.34057 0.34066 0.34072 0.34073 0.34103 0.34110 0.34133 0.34150 0.34155 0.34211 0.34316 0.34472 0.34510 0.34837 0.35499 0.35938 0.39048 0.43014 0.44624 0.44910 0.46384 0.48138 0.48974 0.52768 0.53514 0.63725 RFO step: Lambda=-1.02124721D-07. 1 2 0.00118004 0.00000080 0.00000065 0.00000009 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 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 A72 A73 A74 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 3.64914 2.62661 2.67545 1.86392 2.93164 2.93518 2.94780 2.94797 2.94162 2.95625 2.95595 2.93796 2.70216 2.67149 2.70693 2.67310 2.67174 2.06616 2.66832 2.06588 2.08871 2.08973 2.09024 2.08994 2.09148 2.08016 2.08012 2.09040 2.09153 2.09031 2.08740 2.08976 2.08998 2.08983 2.08783 2.08769 2.08809 2.08909 2.84850 2.08216 2.08164 1.68106 1.92751 1.95225 1.92099 1.92217 1.87342 1.87476 1.91911 1.93562 1.93591 1.94959 1.94186 1.84752 1.84999 2.13324 2.11364 2.03630 2.13581 2.10662 2.04075 2.02169 2.11507 2.14642 2.13851 2.08166 2.06300 2.13298 2.08820 2.06197 1.89979 1.95504 1.95608 1.87700 1.87675 1.89594 1.93069 1.91387 1.94173 1.88639 1.89571 1.89419 1.94158 1.93052 1.91432 1.89577 1.89435 1.88604 2.00466 1.91799 1.91781 1.85787 1.87114 1.89031 2.00146 1.91831 1.91825 1.87393 1.85877 1.88916 1.95274 1.95162 1.90486 1.89472 1.87888 1.87816 2.07140 2.10673 2.10504 1.91178 1.86446 1.86838 1.95127 1.94874 1.91544 3.12405 1.00759 -1.04339 -3.12253 0.02184 3.14135 -0.00066 1.06034 -2.08166 -1.05837 2.08281 -3.14034 -1.06703 1.06923 -1.03147 1.04183 -3.10509 1.03166 3.10496 -1.04196 1.05524 3.13419 -1.05344 -1.07324 1.00570 3.10126 -3.10740 -1.02846 1.06710 1.05476 -1.05377 -3.13246 -3.09839 1.07626 -1.00243 -1.06507 3.10958 1.03089 -1.08314 2.06093 1.08389 -2.05522 -3.13958 0.00450 1.05081 -1.04302 -3.12141 -1.11282 3.07653 0.99814 -3.11475 1.07460 -1.00379 -1.04024 3.13020 1.05275 1.12324 -0.98951 -3.06696 3.12363 1.01088 -1.06656 1.06564 -1.06410 -3.14003 -1.04294 3.11050 1.03457 -3.10706 1.04639 -1.02954 0.00221 3.14097 -3.13898 -0.00022 -3.13916 0.00767 0.00204 -3.13431 -0.00156 -3.14018 3.13764 -0.00098 3.13968 -0.01036 0.00045 3.13359 -0.00258 -3.13700 3.13383 -0.00059 0.00126 3.13569 -3.13200 0.00243 1.61490 -2.60510 -0.45157 -1.51938 0.54380 2.69733 0.00003 0.00002 -0.00014 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00004 0.00003 0.00002 0.00009 -0.00002 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 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-0.00045 -0.00053 -0.00047 0.00008 0.00019 0.00010 0.00021 0.00037 0.00031 0.00056 0.00050 0.00003 0.00016 -0.00015 -0.00002 0.00023 0.00016 0.00012 0.00005 -0.00020 -0.00014 -0.00032 -0.00026 0.00182 0.00175 0.00183 0.00176 0.00169 0.00176 3.64933 2.62669 2.67506 1.86393 2.93168 2.93523 2.94784 2.94796 2.94170 2.95636 2.95599 2.93803 2.70233 2.67146 2.70707 2.67312 2.67176 2.06619 2.66835 2.06589 2.08870 2.08976 2.09025 2.08995 2.09148 2.08017 2.08013 2.09040 2.09155 2.09034 2.08736 2.08976 2.09004 2.08981 2.08785 2.08768 2.08810 2.08909 2.84846 2.08218 2.08164 1.68103 1.92773 1.95212 1.92096 1.92213 1.87352 1.87478 1.91920 1.93579 1.93600 1.94951 1.94152 1.84770 1.84995 2.13323 2.11360 2.03635 2.13588 2.10660 2.04071 2.02172 2.11512 2.14634 2.13855 2.08155 2.06307 2.13308 2.08820 2.06187 1.89981 1.95510 1.95603 1.87697 1.87680 1.89589 1.93068 1.91392 1.94174 1.88637 1.89568 1.89420 1.94171 1.93052 1.91424 1.89578 1.89431 1.88603 2.00447 1.91819 1.91761 1.85803 1.87112 1.89037 2.00151 1.91825 1.91847 1.87373 1.85878 1.88913 1.95272 1.95161 1.90483 1.89474 1.87890 1.87819 2.07134 2.10677 2.10505 1.91181 1.86435 1.86835 1.95136 1.94876 1.91544 3.12358 1.00707 -1.04383 -3.12210 0.02221 -3.14112 0.00007 1.06104 -2.08095 -1.05773 2.08346 -3.14076 -1.06744 1.06876 -1.03194 1.04137 -3.10561 1.03135 3.10466 -1.04232 1.05504 3.13399 -1.05360 -1.07333 1.00561 3.10121 -3.10762 -1.02868 1.06693 1.05442 -1.05421 -3.13284 -3.09890 1.07565 -1.00297 -1.06541 3.10915 1.03052 -1.08324 2.06064 1.08354 -2.05576 -3.13997 0.00392 1.05278 -1.04127 -3.11974 -1.11085 3.07828 0.99981 -3.11267 1.07646 -1.00201 -1.04121 3.12950 1.05200 1.12230 -0.99017 -3.06768 3.12273 1.01025 -1.06725 1.06528 -1.06447 -3.14040 -1.04358 3.10986 1.03392 -3.10737 1.04607 -1.02987 0.00170 3.14052 -3.13951 -0.00069 -3.13907 0.00787 0.00214 -3.13411 -0.00119 -3.13986 3.13819 -0.00048 3.13972 -0.01020 0.00030 3.13356 -0.00235 -3.13684 3.13395 -0.00054 0.00106 3.13555 -3.13232 0.00217 1.61673 -2.60334 -0.44974 -1.51762 0.54549 2.69910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000016 0.005483 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.707774e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 41 7 40 5 10 11 12 6 13 14 15 7 8 7 9 16 18 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 38 39 1.931 1.3899 1.4158 0.9863 1.5514 1.5532 1.5599 1.56 1.5566 1.5644 1.5642 1.5547 1.4299 1.4137 1.4324 1.4145 1.4138 1.0934 1.412 1.0932 1.1053 1.1058 1.1061 1.1059 1.1068 1.1008 1.1008 1.1062 1.1068 1.1061 1.1046 1.1059 1.106 1.1059 1.1048 1.1048 1.105 1.1055 1.5074 1.1018 1.1016 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 17 7 5 5 5 10 10 11 6 6 6 13 13 14 3 3 7 4 4 7 2 2 5 5 5 16 6 6 16 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 8 8 9 1 1 1 16 16 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 41 40 10 11 12 11 12 12 13 14 15 14 15 15 7 8 8 7 9 9 5 6 6 16 18 18 16 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 9 17 17 16 38 39 38 39 39 96.3176 110.4384 111.8558 110.0647 110.1321 107.3391 107.4159 109.9571 110.9031 110.9192 111.7031 111.2603 105.855 105.9965 122.2257 121.1028 116.6715 122.3732 120.7005 116.9262 115.8344 121.1845 122.9808 122.5279 119.2704 118.2011 122.2109 119.6452 118.1422 108.8501 112.0158 112.075 107.5443 107.5296 108.6291 110.6202 109.6567 111.2531 108.0823 108.6163 108.5293 111.2442 110.6108 109.6827 108.6195 108.5385 108.0621 114.8588 109.8928 109.8822 106.4482 107.2083 108.307 114.6749 109.9113 109.9077 107.3686 106.4995 108.2408 111.884 111.8197 109.1406 108.5593 107.6519 107.6106 118.6825 120.7066 120.6096 109.537 106.8259 107.0501 111.7998 111.6543 109.7464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 41 41 41 40 40 10 10 11 11 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 13 13 14 14 15 15 6 6 6 14 14 14 15 15 15 6 6 6 13 13 13 15 15 15 6 6 6 13 13 13 14 14 14 3 3 8 8 3 3 7 7 4 4 9 9 4 4 7 7 5 5 18 18 6 6 19 19 8 8 8 9 9 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 16 16 16 16 16 17 17 17 7 7 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 16 38 39 5 6 7 8 7 8 7 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 6 2 6 16 18 16 18 2 5 2 5 16 19 16 19 9 17 9 17 8 17 8 17 1 38 39 1 38 178.9949 57.7307 -59.7817 -178.9078 1.2511 -180.0141 -0.038 60.7533 -119.2706 -60.6401 119.336 -179.9279 -61.1363 61.2624 -59.099 59.6927 -177.9086 59.1095 177.9012 -59.7001 60.4611 179.5756 -60.3575 -61.4923 57.6222 177.6891 -178.0411 -58.9266 61.1404 60.4334 -60.3767 -179.4769 -177.5247 61.6651 -57.435 -61.0241 178.1657 59.0656 -62.0596 118.0827 62.1022 -117.7555 -179.8848 0.2576 60.2073 -59.7606 -178.8436 -63.76 176.2721 57.1891 -178.4622 61.5699 -57.5131 -59.6014 179.347 60.3183 64.3567 -56.6949 -175.7236 178.971 57.9194 -61.1094 61.0565 -60.9685 -179.9105 -59.7563 178.2186 59.2767 -178.0213 59.9537 -58.9883 0.1265 179.9645 -179.8506 -0.0127 -179.8603 0.4396 0.1171 -179.583 -0.0893 -179.9188 179.7734 -0.0561 179.8907 -0.5936 0.0256 179.5412 -0.1477 -179.7369 179.5554 -0.0338 0.0722 179.6618 -179.4504 0.1392 92.5272 -149.2611 -25.873 -87.054 31.1577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.22489999999988 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,17,16,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(11,12)(14,15)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41SOCCC3C3C3C3C3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s5s6;s5;s6;s3;s3;s3;s4;s4;s4;s8s9;s1s16;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.536099 0.000000 5.829154 2.842898 0.000000 5.829082 2.842962 5.022696 0.000000 4.704005 2.388567 1.537654 3.756301 0.000000 4.733019 2.389223 3.790040 1.493388 2.377268 0.000000 5.230925 1.363831 2.511596 2.511492 1.372665 1.394821 0.000000 3.533261 3.661233 2.491696 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AuxInfo=1/0/N:10,11,12,13,14,15,8,9,17,16,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(11,12)(14,15)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41SOCCC3C3C3C3C3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s5s6;s5;s6;s3;s3;s3;s4;s4;s4;s8s9;s1s16;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.635640 0.000000 6.002137 2.874404 0.000000 5.922693 3.000795 5.228547 0.000000 4.844655 2.411126 1.551357 3.948292 0.000000 4.795472 2.481244 3.942491 1.556639 2.515270 0.000000 5.288236 1.415785 2.610985 2.619703 1.429920 1.432447 0.000000 3.640164 3.691795 2.582842 4.401501 1.413691 2.844924 2.420323 0.000000 3.579167 3.739913 4.403390 2.583108 2.852070 1.414542 2.426517 2.430842 0.000000 5.928668 4.408630 1.553230 6.510774 2.571632 5.082331 3.923424 2.869182 5.179291 0.000000 6.585069 2.987579 1.559910 5.568130 2.549611 4.497695 3.161535 3.644296 5.155364 2.507991 0.000000 7.259851 2.984316 1.559998 5.567366 2.550733 4.498148 3.162001 3.645827 5.155543 2.509298 2.555009 0.000000 6.509585 3.155011 5.603790 1.564379 4.533548 2.570620 3.201116 5.175425 3.652001 6.966223 5.501174 6.069853 0.000000 7.194722 3.154444 5.603391 1.564221 4.533117 2.570740 3.201713 5.174101 3.649651 6.965380 6.071700 5.499979 2.582380 0.000000 5.803202 4.530581 6.508564 1.554701 5.085368 2.574902 3.930252 5.173036 2.862874 7.642849 6.931383 6.932136 2.488638 2.490832 0.000000 2.819197 4.231903 3.899326 3.897438 2.479288 2.474680 2.817079 1.413823 1.412015 4.277733 4.835823 4.835964 4.846386 4.843447 4.269562 0.000000 1.931040 5.739108 5.118653 5.116121 3.854246 3.850512 4.324429 2.539200 2.536424 5.133890 6.085921 6.089050 6.089556 6.088916 5.123641 1.507362 0.000000 3.691069 4.575364 2.775073 5.494516 2.169201 3.938051 3.418836 1.093364 3.413643 2.428357 3.882704 3.888999 6.233686 6.234969 6.222812 2.157627 2.720621 0.000000 3.582777 4.644019 5.496219 2.777328 3.944999 2.173897 3.426547 3.413391 1.093214 6.228886 6.213020 6.216357 3.880234 3.882683 2.422935 2.155238 2.715708 4.301726 0.000000 6.962535 4.994212 2.177974 7.382183 3.516965 6.024007 4.763621 3.967417 6.235341 1.105299 2.711703 2.713375 7.739163 7.738836 8.598340 5.378791 6.226488 3.510288 7.298606 0.000000 5.286626 4.872346 2.218817 6.710274 2.859647 5.239687 4.227103 2.824006 5.160147 1.105839 2.765025 3.499180 7.069365 7.389090 7.733543 4.140638 4.821568 2.208141 6.154630 1.783667 0.000000 5.875207 4.872864 2.219763 6.711773 2.861654 5.241687 4.229099 2.826004 5.161601 1.106108 3.498840 2.767680 7.391368 7.069368 7.735845 4.141529 4.824544 2.215419 6.158295 1.783715 1.796614 0.000000 5.994762 3.577937 2.207162 5.740761 2.804656 4.621677 3.477823 3.588870 5.094236 2.761144 1.105950 3.523475 5.561811 6.499486 6.975227 4.687821 5.808430 3.747578 6.096543 3.083585 2.556823 3.796258 0.000000 7.507939 3.850557 2.195391 6.598691 3.510091 5.561795 4.186751 4.548835 6.221741 2.714054 1.106763 2.780889 6.495051 6.983686 7.997929 5.824417 7.012929 4.611944 7.290502 2.446940 3.064320 3.737678 1.791056 0.000000 6.987022 2.296634 2.211307 5.001725 2.811238 4.191685 2.889437 4.089004 5.108164 3.486492 1.100771 2.820886 4.755294 5.426375 6.447993 5.092916 6.468422 4.568326 6.119862 3.721222 3.796845 4.378496 1.792227 1.791911 0.000000 7.647644 2.292663 2.211259 5.001991 2.813094 4.193413 2.890942 4.091420 5.109700 3.487353 2.819819 1.100754 5.423926 4.756243 6.450125 5.094315 6.472752 4.574677 6.124778 3.721888 4.378010 3.799945 3.843237 3.150675 2.639017 0.000000 7.207013 3.571701 2.207302 5.737432 2.805310 4.620532 3.476862 3.590618 5.092814 2.764169 3.523634 1.106192 6.495460 5.556686 6.974413 4.686764 5.812973 3.758428 6.100569 3.087697 3.798331 2.561577 4.380432 3.790985 3.843764 1.792446 0.000000 8.104278 3.849475 2.195827 6.598938 3.511144 5.562749 4.187869 4.549726 6.222023 2.714520 2.782469 1.106792 6.983230 6.495120 7.999252 5.824265 7.015050 4.616501 7.293445 2.448010 3.737908 3.064785 3.791545 2.549025 3.154262 1.792024 1.791047 0.000000 6.962569 2.526453 5.095363 2.264007 4.288606 2.890103 2.995928 5.185597 4.149578 6.536593 4.787950 5.493588 1.106146 2.929312 3.502536 5.157696 6.522177 6.195766 4.611697 7.192053 6.702237 7.074597 4.939096 5.702223 3.918704 4.780758 6.067334 6.306309 0.000000 5.897303 3.719206 5.772201 2.200771 4.649236 2.810750 3.507705 5.102108 3.578700 7.005457 5.569467 6.494728 1.104606 3.537387 2.725728 4.681930 5.793385 6.105676 3.724083 7.817640 6.934134 7.480551 5.408857 6.598773 4.932274 5.988989 6.954799 7.395466 1.770776 0.000000 7.411246 4.029224 6.636279 2.201564 5.596369 3.528366 4.225078 6.238120 4.550562 8.033416 6.499370 6.983903 1.105855 2.802141 2.691040 5.828953 7.008548 7.307655 4.601994 8.782157 8.166127 8.444795 6.593809 7.451121 5.678333 6.245148 7.392593 7.877540 1.780521 1.791775 0.000000 7.662655 2.520024 5.086343 2.261500 4.278847 2.882825 2.988260 5.174367 4.139349 6.526410 5.489999 4.777580 2.931200 1.105969 3.502982 5.145420 6.512379 6.187190 4.607327 7.183021 7.063530 6.691651 6.066137 6.301361 4.780124 3.911536 4.923075 5.694344 2.851281 3.949531 3.243048 0.000000 8.018816 4.024036 6.633055 2.201825 5.594499 3.528762 4.223480 6.237326 4.551141 8.030605 6.981654 6.494484 2.798653 1.105888 2.697697 5.828535 7.011217 7.309063 4.608128 8.779071 8.440962 8.165072 7.393338 7.873339 6.242511 5.674364 6.586143 7.447034 3.232054 3.797231 2.563258 1.782239 0.000000 7.121795 3.726144 5.780667 2.200994 4.656802 2.815771 3.516248 5.107011 3.578148 7.013124 6.504581 5.579032 3.537461 1.104833 2.724708 4.681873 5.796096 6.115310 3.729133 7.826493 7.485771 6.942604 6.965274 7.404515 5.999425 4.944954 5.414480 6.609220 3.951229 4.373094 3.797171 1.771408 1.791239 0.000000 5.143385 4.978046 6.702285 2.217648 5.237371 2.858320 4.228299 5.149183 2.814771 7.728703 7.031746 7.351997 2.737171 3.484425 1.104759 4.128790 4.808591 6.144072 2.201331 8.718826 7.660571 7.870820 6.900272 8.128245 6.621952 6.973267 7.448609 8.406696 3.786137 2.508066 3.033997 4.410089 3.722117 3.760037 0.000000 5.739201 4.978019 6.701293 2.217001 5.235859 2.856744 4.227803 5.146101 2.809333 7.726992 7.350360 7.033260 3.482569 2.740749 1.104969 4.123349 4.804399 6.142759 2.199569 8.717717 7.865961 7.661102 7.447288 8.404837 6.971259 6.626147 6.900220 8.130158 4.410591 3.759639 3.717334 3.786403 3.044765 2.508297 1.794026 0.000000 6.829133 5.135208 7.385524 2.183191 6.031558 3.523867 4.775866 6.231722 3.962190 8.602605 7.708924 7.708429 2.691931 2.692174 1.105501 5.371544 6.214938 7.294844 3.503262 9.518210 8.727920 8.729559 7.789701 8.749806 7.111513 7.112181 7.786715 8.750202 3.725521 3.053277 2.419878 3.727598 2.425065 3.046835 1.784183 1.783883 0.000000 2.484899 6.243909 5.967820 5.139389 4.612209 4.102438 4.845073 3.409359 2.709541 6.090261 6.980641 6.788638 6.254568 6.033154 4.855091 2.172497 1.101832 3.709858 2.487002 7.185344 5.866548 5.706293 6.767019 7.937778 7.264534 7.075488 6.422104 7.769352 6.834841 6.007711 7.060581 6.602895 6.870886 5.613531 4.566079 4.350026 5.896552 0.000000 2.487917 6.221108 5.116484 5.983429 4.088053 4.617949 4.840959 2.689556 3.421059 4.827663 6.217062 6.036362 6.989005 6.823140 6.107645 2.170481 1.101554 2.450396 3.730185 5.871661 4.521066 4.345098 5.977651 7.030948 6.752269 6.581926 5.650468 6.871229 7.322685 6.745848 7.943736 7.138151 7.802114 6.456700 5.869649 5.729079 7.203154 1.802107 0.000000 7.041920 0.986347 3.858219 2.479060 3.251085 2.520106 1.988117 4.404248 3.917569 5.385911 3.876797 3.885838 2.468272 2.487141 4.030084 4.693673 6.182656 5.370037 4.655141 5.979330 5.813878 5.820161 4.389941 4.720137 3.055077 3.067405 4.401893 4.729047 1.822715 3.243582 3.193596 1.848358 3.202339 3.274095 4.577275 4.585026 4.464272 6.558985 6.782074 0.000000 1.389943 7.879952 7.107139 7.032849 5.989816 5.945922 6.495997 4.672299 4.619311 6.856892 7.813622 8.294578 7.740923 8.227053 6.736423 3.814337 2.500312 4.549200 4.451540 7.871522 6.215488 6.639005 7.246256 8.689917 8.279021 8.750213 8.110321 9.122994 8.259933 7.151450 8.593104 8.754869 9.034442 8.020423 6.081139 6.505793 7.739020 2.690563 2.710474 8.288172 0.000000 0.3820299 0.3692565 0.2127337 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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 58398 LenC2= 10899 LenP2D= 34785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.03D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1057.80766267042 -1057.94667729704 -0.139014626621 -1058.24365993669 -0.296982639646 -1058.24245249199 0.001207444697 -1058.24897218118 -0.006519689188 -1058.24967028682 -0.000698105639 -1058.24969345526 -0.000023168442 -1058.24969605459 -0.000002599333 -1058.24955727145 0.000138783138 -1058.24955841285 -0.000001141392 -1058.24955824535 0.000000167493 -1058.24955849985 -0.000000254501 -1058.24955850732 -0.000000007467 -1058.24955850794 -0.000000000623 -1058.24955850803 -0.000000000085 -1058.24955850799 0.000000000037 -1058.24955851 16 1.054937223717e+03 -5.299823948061e+03 1.777327783626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023178. IVT= 175024 IEndB= 175024 NGot= 4160749568 MDV= 3831574819 LenX= 3831574819 LenY= 3831523302 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09063869e-01 -6.54240013e-02 -1.13312912e+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 16 8 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 1 1 1 1 0.000086608 -0.004005507 0.038664227 -0.017126889 -0.032521159 0.003414990 -0.007976020 -0.004330754 0.002930377 0.039697424 -0.020001006 0.005414260 -0.061875019 -0.026935922 0.002079338 0.018284337 -0.000605352 0.004626386 0.018123405 0.035623662 -0.004650075 0.016684619 0.024894895 -0.002399452 -0.004990135 0.006496411 -0.004554021 -0.011393613 -0.007742770 0.003915525 -0.004954394 0.001473930 0.009365944 0.004260595 0.001256422 -0.008897071 0.005797093 0.000787128 0.005556245 -0.003317222 0.007681556 -0.000658000 0.001322699 -0.001097453 -0.001929666 0.003683834 0.013208110 -0.001964173 0.000715599 -0.001456048 -0.029776128 -0.007576533 -0.003173853 0.000578717 0.006640429 0.000298370 0.001557913 -0.003789620 -0.005699300 0.000713973 0.002338405 0.004974738 0.002367958 0.002294114 0.003903682 -0.004070249 0.000820440 0.004501938 0.004881680 -0.007658685 -0.001022505 -0.000439120 0.006808816 -0.001581681 -0.003498109 0.005229532 -0.003013766 0.003458233 -0.000631234 0.002810371 -0.007312333 -0.006410399 -0.000380620 0.002012566 -0.004362107 -0.002539001 0.000414499 -0.005018844 -0.001743888 0.002562208 0.008563974 0.004286799 -0.000126153 -0.004828456 -0.005590868 -0.003737099 0.004848282 -0.003280970 0.002248523 0.000275005 0.005095294 -0.004320490 -0.002751660 0.002833830 0.004056802 -0.001027992 0.006285591 -0.003587608 0.002919268 -0.005742797 0.000216876 0.005669914 0.000387617 -0.002246175 -0.005826297 -0.000024097 -0.002224934 0.006940081 -0.015207272 -0.006923711 -0.000489356 0.020896244 -0.007722669 0.061875019 0.011414120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1058.28920938592 -1058.28921821042 -0.000008824506 -1058.28921819553 0.000000014888 -1058.28921825209 -0.000000056555 -1058.28921826036 -0.000000008275 -1058.28921826099 -0.000000000625 -1058.28921826103 -0.000000000044 -1058.28921826102 0.000000000011 -1058.28921826 8 1.053628787687e+03 -5.242074486148e+03 1.749150642067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023178. IVT= 175024 IEndB= 175024 NGot= 4160749568 MDV= 3831574819 LenX= 3831574819 LenY= 3831523302 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= 25651 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 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 -88.069084 -18.786356 -9.960638 -9.934962 -9.928446 -9.912545 -9.911127 -9.906952 -9.905906 -9.897757 -9.896164 -9.896065 -9.894903 -9.890443 -9.874057 -9.865232 -9.864490 -7.670618 -5.694107 -5.689504 -5.678853 -0.966019 -0.782595 -0.752186 -0.732174 -0.704214 -0.659790 -0.655631 -0.629758 -0.624516 -0.606860 -0.598813 -0.585954 -0.560441 -0.535788 -0.508558 -0.474561 -0.469390 -0.436338 -0.423026 -0.404957 -0.402626 -0.393868 -0.391264 -0.378306 -0.374335 -0.371896 -0.368712 -0.354372 -0.343785 -0.340988 -0.338980 -0.329314 -0.328881 -0.320079 -0.316446 -0.312998 -0.305710 -0.299586 -0.297339 -0.292003 -0.287265 -0.278283 -0.269113 -0.268700 -0.259025 -0.214171 -0.191701 -0.186823 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1.099138 1.104253 1.110910 1.127488 1.137495 1.148680 1.161401 1.170864 1.173031 1.181009 1.193484 1.204668 1.215358 1.239222 1.242227 1.263321 1.271445 1.283676 1.302466 1.323060 1.374454 1.397754 1.500493 1.519249 1.777061 5.127338 5.152162 5.199171 7.310150 22.344771 22.550514 22.581417 22.600623 22.619581 22.631393 22.642312 22.652904 22.657910 22.662329 22.704653 22.722448 22.743372 22.750178 22.837134 41.552760 191.530511 121.096330 29.115943 15.954926 15.960882 15.956927 15.954422 15.960718 15.954330 15.954234 15.952912 15.956416 15.956465 15.952904 15.955913 15.956035 15.956364 15.956368 18.391736 17.451807 17.459063 17.474041 2.557989 1.502966 1.360671 1.457104 1.589281 1.598932 1.916222 1.331046 1.336240 1.388654 1.331977 1.812078 1.470867 1.537622 1.533146 1.447420 1.441208 1.222385 1.169691 1.099436 0.974026 1.093653 1.157547 1.078708 1.245692 1.087340 1.118685 1.163895 1.128065 1.152161 1.438949 1.182317 1.050139 1.789465 1.150380 1.219664 1.146350 1.255038 1.331278 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2.975512 2.965532 2.993121 2.904008 2.876176 2.818720 2.737777 2.711331 2.866019 2.646115 2.805566 2.668690 2.623014 2.795521 2.614453 2.758897 2.653482 2.640018 2.827878 2.843281 2.635777 2.932776 2.779982 2.667035 2.799655 2.738726 2.590549 2.989943 2.890653 3.200746 3.321235 3.106322 3.020166 5.126922 13.841810 13.885437 13.873506 29.656142 57.409999 57.413801 57.399857 57.398617 57.397398 57.394642 57.397344 57.398347 57.411903 57.397653 57.393023 57.397447 57.393815 57.398980 57.388074 105.844307 495.041471 1.053628787687D+03 PT4887.400S Tue Jun 6 19:50:42 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 S O 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 H H H H 0.015729 -0.411151 0.177966 0.077171 0.354306 0.432283 -0.113165 -0.556879 -0.575558 -0.792413 -0.750544 -0.750919 -0.696535 -0.710045 -0.742388 0.524466 -0.977428 0.281092 0.249101 0.229097 0.227835 0.217066 0.220896 0.206529 0.263318 0.227015 0.215493 0.216702 0.187712 0.240054 0.208176 0.190846 0.226148 0.228481 0.236195 0.206651 0.220131 0.273223 0.273343 0.359209 0.090790 0.00000 -9.91255 -9.91113 -9.90695 -9.90591 -9.89776 -9.89616 -9.89607 -9.89490 -9.89044 -9.87406 -9.86523 -9.86449 -7.67062 -5.69411 -5.68950 -5.67885 -0.96602 -0.78260 -0.75219 -0.73217 -0.70421 -0.65979 -0.65563 -0.62976 -0.62452 -0.60686 -0.59881 -0.58595 -0.56044 -0.53579 -0.50856 -0.47456 -0.46939 -0.43634 -0.42303 -0.40496 -0.40263 -0.39387 -0.39126 -0.37831 -0.37434 -0.37190 -0.36871 -0.35437 -0.34379 -0.34099 -0.33898 -0.32931 -0.32888 -0.32008 -0.31645 -0.31300 -0.30571 -0.29959 -0.29734 -0.29200 -0.28726 -0.27828 -0.26911 -0.26870 -0.25903 -0.21417 -0.19170 -0.18682 -0.03690 -0.02926 0.00566 0.03399 0.03772 0.08090 0.09134 0.09460 0.10113 0.10677 0.11310 0.11898 0.12130 0.12768 0.13100 0.13444 0.13826 0.14373 0.14672 0.15483 0.15627 0.16324 0.16579 0.17039 0.17329 0.17586 0.17791 0.18584 0.18956 0.19816 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22.75018 22.83713 41.55276 191.53051 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 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 -88.06908 -18.78636 -9.96064 -9.93496 -9.92845 -9.91255 -9.91113 -9.90695 -9.90591 -9.89776 -9.89616 -9.89607 -9.89490 -9.89044 -9.87406 -9.86523 -9.86449 -7.67062 -5.69411 -5.68950 -5.67885 -0.96602 -0.78260 -0.75219 -0.73217 -0.70421 -0.65979 -0.65563 -0.62976 -0.62452 -0.60686 -0.59881 -0.58595 -0.56044 -0.53579 -0.50856 -0.47456 -0.46939 -0.43634 -0.42303 -0.40496 -0.40263 -0.39387 -0.39126 -0.37831 -0.37434 -0.37190 -0.36871 -0.35437 -0.34379 -0.34099 -0.33898 -0.32931 -0.32888 -0.32008 -0.31645 -0.31300 -0.30571 -0.29959 -0.29734 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6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74106 1.22735 0.97739 1.00974 1.07121 0.90097 1.81258 1.78951 1.79328 0.20987 0.21223 0.21256 0.86789 0.58820 0.62362 1.04238 0.42716 0.53879 1.13228 0.85943 0.94297 0.91164 1.13550 1.02188 1.30438 0.31025 0.28212 0.53001 1.17440 0.81394 0.72364 0.53018 0.83787 0.85878 0.86031 0.03453 0.00400 0.00471 1.17440 0.81395 0.71834 0.54998 0.85077 0.85730 0.84720 0.06056 0.04423 0.00196 1.17438 0.81381 0.74948 0.44763 0.89127 0.91611 0.77665 -0.18543 -0.16249 0.23158 1.17435 0.81385 0.74254 0.43219 0.88011 0.91244 0.80019 -0.19620 -0.19422 0.24171 1.17444 0.81363 0.76033 0.46514 0.96354 0.73836 0.82306 0.10521 0.05363 0.20148 1.17436 0.81385 0.74735 0.61450 0.93715 0.92087 0.76402 0.17988 0.16676 0.25965 1.17435 0.81385 0.74669 0.61368 0.93756 0.91797 0.76849 0.16883 0.15836 0.26198 1.17427 0.81420 0.72430 0.71678 0.88176 0.90258 0.91542 0.20026 0.19577 0.22722 1.17427 0.81425 0.72387 0.71154 0.92802 0.90671 0.86605 0.22758 0.22009 0.15727 1.17427 0.81425 0.72388 0.71148 0.92891 0.89847 0.87308 0.22934 0.20850 0.16910 1.17427 0.81426 0.72360 0.71062 0.91565 0.90469 0.87712 0.20434 0.21800 0.15424 1.17427 0.81425 0.72362 0.70950 0.91518 0.89692 0.88520 0.20588 0.20424 0.16805 1.17427 0.81420 0.72365 0.72458 0.87861 0.89996 0.92234 0.19699 0.18496 0.23229 1.17433 0.81393 0.74785 0.37624 0.92406 0.88308 0.79618 -0.26607 -0.19464 0.21678 1.17433 0.81412 0.71125 0.88612 0.96166 0.88288 0.79417 0.33981 0.17251 0.15608 0.51880 0.21661 0.51921 0.21802 0.51158 0.26927 0.51193 0.26850 0.51220 0.27434 0.51108 0.27633 0.51160 0.28789 0.50938 0.22928 0.50932 0.22809 0.51128 0.27989 0.51157 0.28736 0.51607 0.28102 0.50913 0.25208 0.51050 0.27359 0.51559 0.27996 0.51050 0.27368 0.50944 0.25652 0.51133 0.26110 0.51174 0.26742 0.51151 0.26927 0.51190 0.22463 0.51203 0.22250 0.48361 0.17973 0.49478 0.41669 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 S O 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 H H H H -0.045802 -0.430473 0.157647 0.081321 0.347020 0.393047 -0.098820 -0.578370 -0.561747 -0.752571 -0.729664 -0.731293 -0.696788 -0.697112 -0.751851 0.528248 -0.892938 0.264588 0.262774 0.219145 0.219565 0.213458 0.212591 0.200509 0.261346 0.262587 0.208825 0.201075 0.202914 0.238793 0.215912 0.204452 0.215817 0.234044 0.227569 0.220840 0.219223 0.263469 0.265464 0.336659 0.088525 0.00000 8.52999116e-01 -1.41492172e-01 -6.21478230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1681 -0.3596 -1.5796 2.7065 -105.2049 -106.6132 -118.4959 -4.6939 0.4710 -6.9981 4.8997 3.4915 -8.3912 -4.6939 0.4710 -6.9981 16.5533 -35.0595 -32.3337 12.4813 -39.3106 -12.3725 4.8234 -35.0628 -28.9031 -0.0160 -3418.5717 -2952.0564 -685.9765 -20.4495 -31.2359 -45.4631 -261.9032 -34.3195 -232.1432 -1129.9326 -707.9012 -707.9357 -88.4584 -8.9691 -7.4260 0 -1058.2892183 6.008E-9 3.119E-5 3.6428389,2.5958127,-6.2386516,-3.4897634,0.3501478,-5.2029284 C01 [X(C15H24O1S1)] 0.8529991 -0.1414922 -0.6214782 @ -0.000006213 -0.000000180 0.000028505 0.000023725 0.000160714 0.000001445 -0.000013882 -0.000035462 -0.000016487 0.000004250 0.000027370 0.000031583 -0.000082999 0.000071992 -0.000008832 0.000035254 0.000037775 -0.000014866 0.000018424 -0.000226458 0.000011955 0.000009286 -0.000032517 -0.000021906 -0.000018692 0.000002185 0.000026178 -0.000006353 0.000006859 -0.000012885 0.000000088 -0.000018194 0.000008863 0.000038597 0.000009038 -0.000002994 0.000016480 -0.000052196 0.000041851 0.000002740 0.000033105 -0.000008512 0.000013842 0.000024032 -0.000013102 0.000005601 0.000032318 -0.000000023 -0.000006654 -0.000027692 -0.000039869 -0.000027316 -0.000010571 -0.000001273 0.000000186 0.000007743 -0.000001780 0.000007474 -0.000005515 -0.000003463 -0.000008503 0.000003625 -0.000005348 0.000008653 0.000000225 -0.000006778 -0.000002291 -0.000000911 -0.000001432 0.000001635 -0.000004509 -0.000000952 -0.000004788 -0.000000040 0.000002010 0.000008588 -0.000017422 -0.000008699 0.000004354 -0.000006024 -0.000003512 0.000006272 -0.000009846 0.000001838 -0.000016815 0.000013493 -0.000005341 -0.000007360 -0.000003526 0.000006385 0.000001687 0.000030404 0.000000149 0.000023211 -0.000028767 0.000006224 -0.000008945 -0.000001566 0.000005788 0.000011217 -0.000003596 -0.000002596 -0.000008757 0.000004560 -0.000001248 0.000003188 0.000007480 -0.000002984 -0.000003621 0.000009603 0.000012662 -0.000007852 0.000005227 -0.000001950 -0.000008949 0.000000825 0.000006921 0.000008765 -0.000020113 0.000002736 -0.000013527 0.000016535 -0.000008261 228.22489999999988 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,17,16,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(11,12)(14,15)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41SOCCC3C3C3C3C3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s5s6;s5;s6;s3;s3;s3;s4;s4;s4;s8s9;s1s16;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000074178 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H24OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.22489999999988 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,17,16,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(11,12)(14,15)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41SOCCC3C3C3C3C3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s5s6;s5;s6;s3;s3;s3;s4;s4;s4;s8s9;s1s16;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22620.inp" -scrdir="/scratch/" chk=000074178-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 000074178 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 32 16 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 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000611 0.000098 0.129872 0.023479 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.233362e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.0058531827 226 516 226 69 69 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 41 41 41 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 0 228.22489999999988 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,17,16,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(11,12)(14,15)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41SOCCC3C3C3C3C3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s5s6;s5;s6;s3;s3;s3;s4;s4;s4;s8s9;s1s16;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.635640 0.000000 6.002137 2.874404 0.000000 5.922693 3.000795 5.228547 0.000000 4.844655 2.411126 1.551357 3.948292 0.000000 4.795472 2.481244 3.942491 1.556639 2.515270 0.000000 5.288236 1.415785 2.610984 2.619704 1.429920 1.432448 0.000000 3.640164 3.691795 2.582842 4.401501 1.413692 2.844924 2.420323 0.000000 3.579168 3.739913 4.403390 2.583107 2.852070 1.414542 2.426517 2.430842 0.000000 5.928667 4.408630 1.553230 6.510773 2.571632 5.082331 3.923424 2.869181 5.179290 0.000000 6.585069 2.987579 1.559909 5.568130 2.549611 4.497695 3.161535 3.644296 5.155364 2.507990 0.000000 7.259851 2.984317 1.559998 5.567366 2.550733 4.498149 3.162001 3.645828 5.155543 2.509298 2.555009 0.000000 6.509585 3.155011 5.603790 1.564379 4.533548 2.570620 3.201116 5.175426 3.652000 6.966222 5.501174 6.069854 0.000000 7.194722 3.154444 5.603390 1.564221 4.533117 2.570740 3.201714 5.174101 3.649650 6.965380 6.071700 5.499979 2.582381 0.000000 5.803202 4.530582 6.508564 1.554701 5.085368 2.574903 3.930252 5.173036 2.862874 7.642849 6.931383 6.932136 2.488638 2.490831 0.000000 2.819197 4.231903 3.899326 3.897438 2.479288 2.474680 2.817079 1.413823 1.412015 4.277732 4.835823 4.835964 4.846386 4.843446 4.269562 0.000000 1.931041 5.739109 5.118653 5.116121 3.854247 3.850512 4.324429 2.539200 2.536425 5.133890 6.085922 6.089050 6.089557 6.088916 5.123642 1.507363 0.000000 3.691069 4.575364 2.775073 5.494516 2.169201 3.938051 3.418836 1.093364 3.413644 2.428356 3.882704 3.888999 6.233687 6.234969 6.222813 2.157627 2.720622 0.000000 3.582777 4.644020 5.496219 2.777329 3.944999 2.173897 3.426548 3.413390 1.093214 6.228886 6.213020 6.216357 3.880234 3.882683 2.422936 2.155238 2.715708 4.301727 0.000000 6.962535 4.994213 2.177974 7.382183 3.516966 6.024008 4.763621 3.967417 6.235342 1.105300 2.711702 2.713376 7.739163 7.738836 8.598340 5.378791 6.226489 3.510287 7.298606 0.000000 5.286626 4.872346 2.218817 6.710274 2.859647 5.239687 4.227103 2.824006 5.160147 1.105838 2.765025 3.499179 7.069366 7.389090 7.733543 4.140638 4.821569 2.208141 6.154630 1.783666 0.000000 5.875207 4.872864 2.219762 6.711773 2.861654 5.241686 4.229099 2.826004 5.161600 1.106108 3.498840 2.767680 7.391367 7.069368 7.735845 4.141528 4.824544 2.215418 6.158294 1.783715 1.796614 0.000000 5.994762 3.577937 2.207162 5.740761 2.804656 4.621677 3.477822 3.588870 5.094236 2.761143 1.105950 3.523475 5.561812 6.499486 6.975227 4.687821 5.808431 3.747578 6.096543 3.083585 2.556823 3.796257 0.000000 7.507939 3.850557 2.195391 6.598691 3.510091 5.561795 4.186750 4.548835 6.221741 2.714054 1.106763 2.780889 6.495051 6.983686 7.997929 5.824417 7.012930 4.611944 7.290502 2.446941 3.064320 3.737678 1.791055 0.000000 6.987022 2.296634 2.211307 5.001725 2.811238 4.191685 2.889437 4.089004 5.108164 3.486493 1.100772 2.820887 4.755295 5.426375 6.447993 5.092916 6.468423 4.568326 6.119862 3.721222 3.796845 4.378496 1.792227 1.791911 0.000000 7.647644 2.292663 2.211259 5.001991 2.813093 4.193412 2.890941 4.091420 5.109699 3.487353 2.819819 1.100754 5.423926 4.756243 6.450124 5.094315 6.472752 4.574676 6.124778 3.721889 4.378010 3.799945 3.843236 3.150675 2.639017 0.000000 7.207013 3.571701 2.207301 5.737431 2.805310 4.620531 3.476861 3.590618 5.092814 2.764169 3.523633 1.106191 6.495460 5.556685 6.974412 4.686763 5.812973 3.758428 6.100569 3.087697 3.798330 2.561577 4.380431 3.790984 3.843764 1.792446 0.000000 8.104278 3.849475 2.195826 6.598937 3.511143 5.562748 4.187869 4.549726 6.222022 2.714521 2.782468 1.106792 6.983229 6.495119 7.999252 5.824265 7.015050 4.616500 7.293444 2.448011 3.737907 3.064785 3.791544 2.549025 3.154262 1.792024 1.791047 0.000000 6.962570 2.526452 5.095363 2.264008 4.288606 2.890104 2.995928 5.185597 4.149578 6.536593 4.787950 5.493588 1.106147 2.929312 3.502536 5.157695 6.522177 6.195766 4.611698 7.192054 6.702237 7.074596 4.939096 5.702222 3.918703 4.780758 6.067334 6.306308 0.000000 5.897303 3.719205 5.772201 2.200771 4.649235 2.810750 3.507704 5.102108 3.578699 7.005456 5.569467 6.494728 1.104606 3.537387 2.725728 4.681929 5.793385 6.105676 3.724083 7.817640 6.934134 7.480550 5.408857 6.598772 4.932274 5.988988 6.954798 7.395465 1.770776 0.000000 7.411246 4.029224 6.636279 2.201565 5.596369 3.528366 4.225079 6.238120 4.550562 8.033416 6.499370 6.983903 1.105855 2.802141 2.691041 5.828953 7.008548 7.307656 4.601995 8.782157 8.166127 8.444794 6.593809 7.451121 5.678333 6.245148 7.392592 7.877540 1.780521 1.791776 0.000000 7.662655 2.520024 5.086343 2.261500 4.278846 2.882825 2.988261 5.174367 4.139348 6.526409 5.489998 4.777580 2.931200 1.105969 3.502981 5.145420 6.512379 6.187190 4.607327 7.183021 7.063530 6.691651 6.066137 6.301361 4.780124 3.911536 4.923075 5.694343 2.851280 3.949530 3.243047 0.000000 8.018816 4.024036 6.633055 2.201825 5.594498 3.528761 4.223480 6.237326 4.551140 8.030605 6.981654 6.494483 2.798653 1.105888 2.697696 5.828534 7.011217 7.309063 4.608128 8.779071 8.440961 8.165071 7.393338 7.873339 6.242511 5.674363 6.586142 7.447033 3.232054 3.797231 2.563259 1.782239 0.000000 7.121795 3.726144 5.780667 2.200993 4.656803 2.815771 3.516249 5.107011 3.578148 7.013124 6.504581 5.579033 3.537461 1.104833 2.724708 4.681873 5.796096 6.115310 3.729133 7.826493 7.485771 6.942604 6.965275 7.404516 5.999426 4.944954 5.414480 6.609220 3.951229 4.373094 3.797172 1.771408 1.791238 0.000000 5.143385 4.978046 6.702284 2.217648 5.237370 2.858319 4.228298 5.149182 2.814770 7.728702 7.031746 7.351996 2.737170 3.484424 1.104759 4.128789 4.808591 6.144072 2.201331 8.718826 7.660571 7.870819 6.900272 8.128244 6.621951 6.973266 7.448608 8.406695 3.786137 2.508066 3.033997 4.410088 3.722117 3.760037 0.000000 5.739202 4.978020 6.701293 2.217001 5.235859 2.856744 4.227803 5.146101 2.809333 7.726992 7.350359 7.033260 3.482569 2.740748 1.104969 4.123350 4.804399 6.142759 2.199570 8.717717 7.865961 7.661102 7.447288 8.404837 6.971259 6.626146 6.900220 8.130158 4.410591 3.759638 3.717334 3.786402 3.044764 2.508297 1.794026 0.000000 6.829133 5.135208 7.385524 2.183191 6.031558 3.523867 4.775867 6.231722 3.962189 8.602604 7.708924 7.708429 2.691930 2.692174 1.105501 5.371544 6.214938 7.294844 3.503262 9.518210 8.727919 8.729558 7.789701 8.749806 7.111512 7.112180 7.786714 8.750202 3.725521 3.053276 2.419878 3.727597 2.425066 3.046835 1.784182 1.783883 0.000000 2.484900 6.243909 5.967820 5.139389 4.612209 4.102438 4.845072 3.409358 2.709541 6.090260 6.980640 6.788638 6.254568 6.033153 4.855092 2.172497 1.101832 3.709858 2.487001 7.185344 5.866547 5.706292 6.767019 7.937778 7.264534 7.075488 6.422104 7.769351 6.834841 6.007710 7.060581 6.602895 6.870885 5.613530 4.566079 4.350027 5.896552 0.000000 2.487917 6.221108 5.116483 5.983428 4.088052 4.617948 4.840959 2.689556 3.421058 4.827662 6.217062 6.036361 6.989004 6.823140 6.107644 2.170480 1.101553 2.450395 3.730184 5.871660 4.521066 4.345098 5.977650 7.030947 6.752268 6.581926 5.650468 6.871228 7.322685 6.745847 7.943736 7.138150 7.802113 6.456700 5.869648 5.729078 7.203154 1.802107 0.000000 7.041920 0.986346 3.858219 2.479060 3.251084 2.520106 1.988118 4.404248 3.917568 5.385911 3.876797 3.885838 2.468273 2.487141 4.030084 4.693672 6.182657 5.370037 4.655142 5.979330 5.813878 5.820160 4.389941 4.720137 3.055078 3.067404 4.401892 4.729046 1.822715 3.243582 3.193596 1.848357 3.202339 3.274095 4.577274 4.585026 4.464271 6.558985 6.782074 0.000000 1.389943 7.879952 7.107139 7.032848 5.989816 5.945921 6.495996 4.672298 4.619311 6.856891 7.813622 8.294577 7.740922 8.227052 6.736423 3.814337 2.500311 4.549200 4.451539 7.871522 6.215488 6.639005 7.246256 8.689917 8.279020 8.750212 8.110321 9.122993 8.259933 7.151450 8.593104 8.754868 9.034441 8.020423 6.081138 6.505792 7.739020 2.690563 2.710474 8.288171 0.000000 C15H24OS 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 0 228.22489999999988 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,17,16,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(11,12)(14,15)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41SOCCC3C3C3C3C3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s5s6;s5;s6;s3;s3;s3;s4;s4;s4;s8s9;s1s16;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3820299 0.3692565 0.2127337 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= 11935 NPrTT= 58398 LenC2= 10899 LenP2D= 34785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.03D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1057.87982266484 -1058.00383385366 -0.124011188817 -1058.27478562248 -0.270951768823 -1058.27096038205 0.003825240432 -1058.28833443087 -0.017374048825 -1058.28944175963 -0.001107328759 -1058.28946083711 -0.000019077478 -1058.28947021017 -0.000009373057 -1058.28915365512 0.000316555046 -1058.28915367675 -0.000000021632 -1058.28915407462 -0.000000397866 -1058.28915441123 -0.000000336611 -1058.28915442812 -0.000000016893 -1058.28915442853 -0.000000000412 -1058.28915442869 -0.000000000154 -1058.28915442868 0.000000000010 -1058.28915443 16 1.053629025858e+03 -5.242074552765e+03 1.749150519296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860049. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 3.62D+02 1.20D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 8.48D+01 2.35D+00. 123 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.81D-01 5.35D-02. 123 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 3.82D-05 4.90D-04. 62 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 5.81D-09 7.20D-06. 4 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 6.02D-13 8.97D-08. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 6.64D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.354 4.477 220.056 -0.233 -3.410 138.339 331.965 17.535 390.172 -2.991 -16.955 235.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3440.900S Tue Jun 6 20:05:10 2017 -88.06910 -18.78636 -9.96064 -9.93495 -9.92845 -9.91254 -9.91112 -9.90696 -9.90589 -9.89776 -9.89616 -9.89606 -9.89490 -9.89044 -9.87406 -9.86523 -9.86449 -7.67063 -5.69412 -5.68951 -5.67887 -0.96602 -0.78260 -0.75218 -0.73217 -0.70422 -0.65979 -0.65563 -0.62976 -0.62452 -0.60686 -0.59881 -0.58595 -0.56044 -0.53579 -0.50856 -0.47456 -0.46939 -0.43634 -0.42303 -0.40496 -0.40262 -0.39386 -0.39126 -0.37831 -0.37434 -0.37190 -0.36871 -0.35437 -0.34379 -0.34099 -0.33898 -0.32931 -0.32888 -0.32008 -0.31645 -0.31300 -0.30571 -0.29959 -0.29734 -0.29200 -0.28727 -0.27828 -0.26911 -0.26870 -0.25903 -0.21417 -0.19171 -0.18683 -0.03691 -0.02926 0.00566 0.03400 0.03773 0.08091 0.09134 0.09459 0.10113 0.10677 0.11309 0.11899 0.12130 0.12767 0.13101 0.13443 0.13826 0.14371 0.14670 0.15483 0.15627 0.16323 0.16579 0.17039 0.17328 0.17585 0.17790 0.18584 0.18955 0.19815 0.20352 0.21315 0.22099 0.22244 0.22557 0.22638 0.23816 0.25234 0.25539 0.25814 0.26709 0.27607 0.27817 0.28254 0.28633 0.29521 0.29917 0.30775 0.31562 0.32459 0.33439 0.34037 0.34565 0.34731 0.35196 0.36031 0.37176 0.37628 0.38505 0.39202 0.39408 0.40289 0.41006 0.41661 0.42560 0.43627 0.44054 0.45793 0.46039 0.47147 0.47699 0.47953 0.48729 0.49803 0.52020 0.52722 0.54166 0.55400 0.57246 0.58328 0.58742 0.59505 0.60115 0.63786 0.64043 0.64216 0.66152 0.67184 0.67663 0.71377 0.72674 0.77311 0.78382 0.80987 0.84063 0.84383 0.87886 0.90407 0.92005 0.95247 0.95746 0.97713 0.98114 0.99780 1.00505 1.03367 1.04347 1.05921 1.07304 1.07576 1.08524 1.09914 1.10425 1.11091 1.12748 1.13750 1.14868 1.16143 1.17086 1.17303 1.18098 1.19346 1.20466 1.21534 1.23922 1.24222 1.26333 1.27145 1.28367 1.30249 1.32307 1.37443 1.39773 1.50049 1.51926 1.77696 5.12733 5.15216 5.19916 7.31013 22.34477 22.55051 22.58142 22.60062 22.61959 22.63139 22.64231 22.65291 22.65792 22.66233 22.70466 22.72245 22.74338 22.75018 22.83714 41.55275 191.53050 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 S O 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 H H H H -0.045736 -0.430426 0.157714 0.081445 0.347382 0.393378 -0.099230 -0.578500 -0.561752 -0.752603 -0.729791 -0.731354 -0.696815 -0.697202 -0.751838 0.528100 -0.892916 0.264566 0.262792 0.219184 0.219557 0.213475 0.212599 0.200518 0.261362 0.262594 0.208807 0.201070 0.202941 0.238788 0.215904 0.204465 0.215822 0.234044 0.227562 0.220833 0.219174 0.263478 0.265456 0.336660 0.088492 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 S O C C C C C C C C C C C C C C C 0.042756 -0.093766 0.157714 0.081445 0.347382 0.393378 -0.099230 -0.313934 -0.298961 -0.100387 -0.055311 -0.058882 -0.039182 -0.042870 -0.084269 0.528100 -0.363982 0.00000 7.55481833e-01 -4.35131060e-01 -6.11333231e-01 2.03354238e+02 4.47673517e+00 2.20056410e+02 -2.32807360e-01 -3.41020096e+00 1.38339312e+02 -17.1464 -12.2077 -8.6805 -0.0022 -0.0013 -0.0010 28.1077 38.4550 57.8689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1830 37.7682 57.6134 62.7751 103.0085 123.2465 140.5698 150.4001 154.6204 183.1080 199.3731 215.1897 216.3619 242.9757 260.0333 265.8737 276.0171 302.8191 308.0158 327.7985 334.4401 339.7287 344.8717 376.2761 388.2744 394.2726 400.2402 428.5844 444.1531 466.9610 511.7128 539.5250 580.2930 601.7398 621.4480 667.6688 743.3283 750.5701 782.6932 798.8467 843.5836 874.0755 903.5267 909.2381 914.2342 915.6224 924.8919 928.0986 929.6588 946.1150 947.9216 964.4644 1019.7513 1022.6825 1025.4049 1029.8053 1103.8497 1121.9421 1145.2301 1191.9867 1198.5419 1203.7331 1205.6346 1214.6507 1229.9909 1247.5767 1251.9578 1281.5000 1308.2105 1366.1892 1370.9104 1375.1803 1380.7599 1387.0282 1396.8250 1410.6615 1429.8544 1439.5585 1455.1306 1458.0962 1460.3035 1468.1118 1471.6747 1472.7304 1476.6295 1477.1523 1488.2096 1489.9152 1490.1992 1501.4434 1506.0800 1595.7519 1609.2222 2403.4432 2970.4050 2972.4121 2974.0560 2975.5027 2978.4813 2981.3805 3029.7570 3056.8421 3059.4853 3061.1363 3063.1532 3068.9125 3073.1173 3073.5309 3076.5455 3082.5977 3084.2589 3102.1241 3108.9773 3112.5859 3159.0222 3162.3272 3602.7035 5.8789 3.2061 3.3353 2.9275 3.3632 1.2535 1.7548 2.3877 1.4762 1.1921 1.4738 2.1909 2.3740 1.2988 1.7675 2.1750 2.1087 2.7628 2.4853 1.0862 3.8154 1.4145 1.5640 2.4983 2.4693 2.9052 2.2008 2.7394 3.5912 4.3462 2.8694 2.6501 5.5808 3.6554 4.5563 2.8870 4.6979 4.3700 4.4641 2.9964 1.4146 2.1301 1.5654 1.6950 1.6005 1.7316 1.5906 1.7156 1.6860 1.2190 1.2068 3.1448 1.4202 1.3904 1.3848 1.3821 2.7312 1.2332 1.3609 2.5336 2.8690 2.9654 2.6940 3.1641 1.7765 1.1916 2.3762 1.6102 4.3827 1.1898 1.5019 2.7148 1.2390 1.1631 1.2445 1.2108 2.8504 2.5525 1.0489 1.0535 1.1230 1.0717 1.0533 1.0706 1.0523 1.0548 1.1644 1.0518 1.0530 1.0616 1.0627 6.6909 5.8752 1.0383 1.0353 1.0360 1.0366 1.0356 1.0373 1.0360 1.0570 1.0986 1.1000 1.0980 1.0993 1.0998 1.0986 1.0991 1.1005 1.0994 1.0996 1.1093 1.0982 1.0974 1.0899 1.0905 1.0650 0.0026 0.0027 0.0065 0.0068 0.0210 0.0112 0.0204 0.0318 0.0208 0.0235 0.0345 0.0598 0.0655 0.0452 0.0704 0.0906 0.0947 0.1493 0.1389 0.0688 0.2514 0.0962 0.1096 0.2084 0.2193 0.2661 0.2077 0.2965 0.4174 0.5584 0.4427 0.4545 1.1072 0.7798 1.0367 0.7583 1.5294 1.4505 1.6113 1.1266 0.5931 0.9589 0.7529 0.8256 0.7881 0.8553 0.8017 0.8707 0.8585 0.6429 0.6389 1.7235 0.8701 0.8568 0.8579 0.8636 1.9608 0.9146 1.0516 2.1210 2.4282 2.5316 2.3071 2.7504 1.5835 1.0928 2.1944 1.5580 4.4193 1.3084 1.6631 3.0248 1.3917 1.3184 1.4306 1.4196 3.4336 3.1165 1.3086 1.3196 1.4110 1.3609 1.3441 1.3682 1.3519 1.3560 1.5194 1.3757 1.3777 1.4101 1.4203 10.0384 8.9641 3.5339 5.3821 5.3928 5.4023 5.4023 5.4219 5.4256 5.7165 6.0483 6.0664 6.0620 6.0771 6.1029 6.1127 6.1175 6.1370 6.1553 6.1628 6.2894 6.2539 6.2639 6.4081 6.4254 8.1440 0.4853 0.2126 0.2851 1.0409 1.8516 2.8625 14.8502 3.1784 20.8783 1.7021 2.7789 2.1132 3.6710 0.1231 1.8227 36.7216 25.9920 2.6751 0.7738 0.4839 6.0114 5.3526 24.6144 1.8975 0.3899 1.2770 7.1015 0.4800 3.9922 12.3518 0.4227 0.0857 15.8072 5.9465 0.0583 15.1045 2.9782 4.8573 5.2337 7.0787 1.8224 8.9828 2.9421 10.9119 3.9288 6.3591 6.5758 1.4599 9.7323 0.3783 1.6764 1.6255 0.7214 2.8448 0.3940 0.7337 54.1858 9.0575 77.1109 6.3154 9.1179 7.0979 9.1052 82.1575 8.5010 32.0617 63.6889 22.6740 5.7853 23.1344 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