Gaussian 09 GINC-KIMIK2031 CBGUSER 000166500 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,13,12,9,10,14,6,5,8,7,4,11,3,2,1/E:(4,5)/CRV:9.3,10.3,12.3,14.1/rA:37OO1CCCCC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s3;s1s2s4;s7;s8;s1;s14;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-351.inp" -scrdir="/scratch/" chk=000166500.chk nprocshared=4 mem=7GB #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 000166500 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 16 16 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 15.9949146 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 11 14 11 4 5 9 10 7 11 16 6 17 18 8 19 20 8 12 13 21 22 23 24 25 26 27 28 29 30 31 32 15 33 34 35 36 37 1.3635 1.4311 1.2236 1.5533 1.5396 1.5474 1.5426 1.5226 1.5052 1.0994 1.5291 1.0965 1.0981 1.5153 1.0973 1.0976 1.3536 1.5101 1.5073 1.0962 1.0961 1.0943 1.0951 1.0962 1.0959 1.0945 1.0918 1.0958 1.0957 1.0947 1.0915 1.5139 1.0957 1.0957 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 9 3 3 3 7 7 11 3 3 3 6 6 17 5 5 5 8 8 19 4 4 8 6 6 7 3 3 3 21 21 22 3 3 3 24 24 25 1 1 2 7 7 7 27 27 28 8 8 8 30 30 31 1 1 1 15 15 33 14 14 14 35 35 36 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 14 5 9 10 9 10 10 7 11 16 11 16 16 6 17 18 17 18 18 8 19 20 19 20 20 8 12 12 7 13 13 21 22 23 22 23 23 24 25 26 25 26 26 2 4 4 27 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 115.442 109.4426 109.4766 111.4559 110.0651 109.3403 107.0306 114.6842 112.8072 107.1777 104.9488 108.5094 108.5345 112.9598 110.4859 110.3064 108.8455 108.7476 105.1838 115.5934 107.7966 109.0349 109.6197 108.0396 106.3778 121.7466 114.0155 124.2183 122.3124 112.8941 124.7919 110.872 110.9715 112.6285 107.5045 107.17 107.4562 112.0497 110.97 111.0647 106.972 107.8852 107.6903 126.4152 109.5311 124.0538 110.3316 113.6169 110.3028 108.3124 108.2397 105.8127 110.1432 110.0307 113.8851 108.218 106.0535 108.2964 109.0065 109.4459 109.4456 109.7593 109.7605 109.4086 110.9634 110.5945 110.5946 108.8535 108.8513 106.8698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 11 11 16 16 3 3 7 7 16 16 3 3 3 17 17 17 18 18 18 5 5 19 19 20 20 4 4 12 12 4 4 4 8 8 8 6 6 6 7 7 7 1 1 1 33 33 33 34 34 34 1 1 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 4 15 33 34 7 11 16 7 11 16 7 11 16 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 12 8 12 8 12 1 2 1 2 1 2 8 19 20 8 19 20 8 19 20 7 13 7 13 7 13 6 13 6 13 27 28 29 27 28 29 30 31 32 30 31 32 35 36 37 35 36 37 35 36 37 -0.0007 179.9815 179.9996 -59.9471 59.9451 -45.6613 74.4214 -166.1771 75.0531 -164.8643 -45.4628 -166.7316 -46.649 72.7526 54.8255 -67.3672 176.7599 -65.5303 172.2771 56.4042 177.1694 54.9767 -60.8962 63.4553 -177.1455 -56.6264 -176.2096 -56.8103 63.7088 -57.4829 61.9164 -177.5645 65.6298 -174.8643 -55.1057 -55.5002 64.0057 -176.2358 -174.696 -55.19 64.5685 19.8838 -158.5714 -104.4679 77.0769 139.6615 -38.7938 118.8109 -61.2065 -115.6557 64.327 0.1977 -179.8197 -38.0098 -161.0186 83.8928 85.0978 -37.911 -152.9996 -160.8164 76.1747 -38.9138 10.372 -170.0628 132.4126 -48.0222 -112.0612 67.5039 -1.2135 179.2743 177.0801 -2.4321 -76.3159 161.8327 43.2213 105.2727 -16.5787 -135.1901 48.3625 -70.8578 167.3468 -132.085 108.6947 -13.1008 179.9968 -59.0961 59.0924 60.1372 -178.9557 -60.7672 -60.1432 60.7639 178.9524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8526 LenP2D= 28205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.16D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00220 0.00233 0.00371 0.00582 0.00606 0.00664 0.00717 0.00998 0.01168 0.01316 0.01475 0.02167 0.03021 0.03369 0.03886 0.04288 0.04457 0.04906 0.04932 0.05082 0.05271 0.05356 0.05385 0.05461 0.05527 0.05539 0.05668 0.05682 0.05806 0.06479 0.06725 0.06820 0.07222 0.07318 0.07437 0.08232 0.08333 0.09667 0.10724 0.11022 0.12442 0.13572 0.14878 0.15354 0.15719 0.15965 0.15993 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16033 0.16068 0.16092 0.16157 0.16308 0.16933 0.19088 0.21757 0.23520 0.23746 0.24865 0.24978 0.26143 0.26844 0.27745 0.27968 0.28525 0.28660 0.29639 0.30089 0.30696 0.31185 0.31411 0.31953 0.32951 0.33710 0.33856 0.33953 0.33983 0.34074 0.34099 0.34116 0.34119 0.34142 0.34162 0.34163 0.34180 0.34223 0.34238 0.34253 0.34260 0.34315 0.34405 0.34484 0.34615 0.35237 0.36248 0.38496 0.50464 0.56470 0.87120 RFO step: Lambda=-8.96930231D-08. 1 2 3 0.00160491 0.00000188 0.00000000 0.00000153 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.65075 2.82734 2.36894 2.97246 2.93276 2.93446 2.92874 2.90834 2.89855 2.09468 2.91069 2.08977 2.09449 2.88291 2.09671 2.10127 2.58342 2.87203 2.87142 2.09102 2.09099 2.08602 2.08930 2.09028 2.09085 2.09414 2.08043 2.09517 2.09529 2.09414 2.08112 2.88251 2.08860 2.08871 2.08896 2.08530 2.08538 2.02392 1.88791 1.88613 1.93764 1.93822 1.91857 1.89545 1.99190 1.94530 1.88147 1.90743 1.88772 1.84298 1.95708 1.89244 1.90946 1.90676 1.91887 1.87733 1.99726 1.91130 1.92492 1.89893 1.88780 1.83654 2.12863 1.97191 2.18258 2.13253 1.97567 2.17479 1.93083 1.92564 1.95064 1.88188 1.88297 1.88976 1.94735 1.92045 1.94255 1.87792 1.88921 1.88400 2.13234 1.93115 2.21969 1.93298 1.97854 1.93400 1.87381 1.85490 1.88420 1.92713 1.92473 1.98922 1.85734 1.88046 1.87948 1.86404 1.89132 1.88979 1.96668 1.96566 1.88376 1.91719 1.93615 1.93629 1.89097 1.89105 1.89094 0.00826 -3.13013 -3.12586 -1.00273 1.03627 -0.80942 1.36171 -2.90665 1.29045 -2.82160 -0.80677 -2.91583 -0.74469 1.27014 1.03392 -1.07283 -3.11554 -1.03306 -3.13981 1.10066 -3.13102 1.04541 -0.99730 1.17854 -3.02374 -0.92007 -3.03659 -0.95568 1.14798 -0.92496 1.15595 -3.02357 1.16792 -3.03213 -0.94446 -0.92026 1.16287 -3.03264 -3.04396 -0.96082 1.12685 0.32239 -2.83098 -1.86885 1.26096 2.41611 -0.73726 2.00082 -1.13737 -2.06447 1.08052 -0.03755 3.10743 -0.75766 -2.89476 1.37530 1.34079 -0.79632 -2.80944 -2.88601 1.26007 -0.75306 0.23133 -2.93067 2.37515 -0.78686 -1.92172 1.19946 -0.01391 -3.13271 3.14093 0.02213 -0.96200 -3.06944 1.09205 2.16739 0.05995 -2.06174 1.22345 -0.82426 -2.94046 -1.93913 2.29634 0.18015 -3.13936 -1.04921 1.05347 1.06906 -3.12397 -1.02129 -1.06706 1.02309 3.12577 0.00010 0.00001 -0.00010 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00002 0.00012 0.00006 -0.00005 -0.00004 -0.00007 -0.00007 0.00000 -0.00005 -0.00004 -0.00004 -0.00004 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00003 -0.00013 0.00007 0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00003 0.00001 -0.00006 0.00004 -0.00003 0.00005 0.00000 -0.00001 -0.00004 0.00001 0.00005 -0.00006 0.00004 0.00011 -0.00015 -0.00004 0.00001 0.00000 -0.00003 0.00005 0.00000 0.00002 0.00002 0.00000 -0.00003 0.00000 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-0.00048 -0.00032 -0.00025 -0.00042 -0.00026 0.00019 0.00009 0.00021 0.00011 0.00001 0.00014 -0.00016 -0.00026 -0.00014 0.00016 0.00010 0.00010 0.00012 0.00007 0.00006 0.00032 0.00026 0.00026 -0.00062 -0.00059 -0.00063 -0.00031 -0.00028 -0.00032 -0.00061 -0.00058 -0.00062 0.00015 -0.00005 0.00042 0.00022 0.00006 -0.00015 0.00101 0.00097 0.00078 0.00074 0.00105 0.00100 0.00049 0.00047 0.00049 0.00054 0.00051 0.00053 0.00045 0.00043 0.00045 -0.00092 -0.00028 -0.00089 -0.00024 -0.00095 -0.00031 0.00060 -0.00012 0.00083 0.00011 -0.00002 0.00007 0.00006 -0.00023 -0.00014 -0.00015 0.00091 0.00079 0.00096 0.00157 0.00146 0.00162 0.00017 0.00019 0.00012 0.00000 0.00002 -0.00005 0.00011 0.00013 0.00006 0.00028 -0.00008 -0.00012 0.00004 0.00009 0.00001 -0.00013 -0.00007 -0.00027 0.00000 -0.00008 -0.00001 -0.00005 -0.00021 0.00002 -0.00005 0.00005 0.00003 0.00014 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00004 -0.00007 -0.00003 -0.00007 -0.00005 -0.00004 -0.00004 0.00000 -0.00003 -0.00002 -0.00002 0.00003 -0.00011 0.00007 -0.00020 0.00015 -0.00001 0.00010 -0.00009 -0.00013 -0.00020 0.00011 0.00011 0.00023 0.00008 -0.00007 0.00004 0.00009 0.00000 -0.00016 0.00007 -0.00002 0.00007 -0.00001 -0.00005 -0.00007 -0.00002 0.00017 -0.00015 0.00007 0.00024 -0.00031 0.00002 -0.00003 0.00010 -0.00008 0.00002 -0.00003 0.00003 0.00002 0.00004 -0.00002 -0.00002 -0.00005 -0.00005 -0.00002 0.00007 -0.00017 0.00000 0.00022 -0.00007 0.00004 -0.00002 0.00042 -0.00022 -0.00028 0.00001 -0.00001 0.00009 0.00008 0.00012 -0.00005 0.00002 -0.00015 -0.00001 0.00012 0.00001 0.00003 -0.00006 -0.00006 -0.00005 -0.00041 -0.00045 0.00173 0.00187 0.00189 -0.00030 -0.00033 -0.00024 -0.00014 -0.00017 -0.00008 -0.00010 -0.00013 -0.00004 0.00004 -0.00009 0.00012 -0.00007 -0.00019 0.00001 -0.00028 -0.00040 -0.00020 0.00019 0.00009 0.00009 0.00019 0.00008 0.00009 0.00034 0.00023 0.00024 -0.00044 -0.00044 -0.00047 -0.00018 -0.00017 -0.00020 -0.00042 -0.00041 -0.00044 -0.00004 -0.00007 0.00012 0.00008 -0.00027 -0.00031 0.00093 0.00089 0.00080 0.00076 0.00110 0.00106 0.00059 0.00057 0.00063 0.00063 0.00060 0.00066 0.00049 0.00047 0.00053 -0.00104 -0.00062 -0.00102 -0.00059 -0.00114 -0.00071 0.00076 0.00029 0.00080 0.00032 0.00100 0.00121 0.00108 0.00096 0.00117 0.00104 0.00268 0.00254 0.00278 0.00312 0.00298 0.00322 0.00022 0.00023 0.00018 0.00001 0.00002 -0.00002 0.00012 0.00013 0.00009 2.65102 2.82726 2.36882 2.97250 2.93284 2.93446 2.92861 2.90827 2.89828 2.09468 2.91061 2.08976 2.09444 2.88269 2.09673 2.10122 2.58348 2.87206 2.87157 2.09100 2.09096 2.08596 2.08928 2.09025 2.09084 2.09414 2.08039 2.09510 2.09525 2.09406 2.08108 2.88248 2.08856 2.08870 2.08893 2.08527 2.08536 2.02396 1.88780 1.88620 1.93745 1.93838 1.91856 1.89554 1.99181 1.94516 1.88127 1.90754 1.88782 1.84322 1.95716 1.89237 1.90950 1.90685 1.91887 1.87718 1.99733 1.91129 1.92498 1.89892 1.88775 1.83647 2.12861 1.97208 2.18243 2.13261 1.97591 2.17448 1.93085 1.92561 1.95074 1.88180 1.88298 1.88973 1.94738 1.92047 1.94258 1.87790 1.88919 1.88395 2.13229 1.93113 2.21975 1.93281 1.97854 1.93422 1.87374 1.85494 1.88418 1.92755 1.92451 1.98894 1.85734 1.88045 1.87957 1.86412 1.89143 1.88974 1.96670 1.96551 1.88375 1.91732 1.93616 1.93633 1.89091 1.89100 1.89089 0.00785 -3.13058 -3.12413 -1.00086 1.03815 -0.80972 1.36138 -2.90689 1.29030 -2.82177 -0.80686 -2.91593 -0.74482 1.27010 1.03396 -1.07291 -3.11543 -1.03312 -3.14000 1.10067 -3.13130 1.04501 -0.99750 1.17873 -3.02365 -0.91998 -3.03640 -0.95560 1.14807 -0.92462 1.15618 -3.02333 1.16747 -3.03257 -0.94493 -0.92044 1.16270 -3.03284 -3.04438 -0.96123 1.12641 0.32235 -2.83105 -1.86874 1.26104 2.41584 -0.73757 2.00175 -1.13648 -2.06367 1.08128 -0.03645 3.10850 -0.75706 -2.89419 1.37593 1.34141 -0.79572 -2.80878 -2.88552 1.26053 -0.75253 0.23029 -2.93129 2.37413 -0.78745 -1.92286 1.19875 -0.01314 -3.13242 -3.14145 0.02245 -0.96100 -3.06824 1.09313 2.16835 0.06111 -2.06070 1.22612 -0.82172 -2.93768 -1.93602 2.29933 0.18337 -3.13915 -1.04899 1.05366 1.06907 -3.12395 -1.02131 -1.06694 1.02322 3.12586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000015 0.007555 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.140514e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 11 14 11 4 5 9 10 7 11 16 6 17 18 8 19 20 8 12 13 21 22 23 24 25 26 27 28 29 30 31 32 15 33 34 35 36 37 1.4027 1.4962 1.2536 1.573 1.5519 1.5528 1.5498 1.539 1.5338 1.1085 1.5403 1.1059 1.1084 1.5256 1.1095 1.1119 1.3671 1.5198 1.5195 1.1065 1.1065 1.1039 1.1056 1.1061 1.1064 1.1082 1.1009 1.1087 1.1088 1.1082 1.1013 1.5254 1.1052 1.1053 1.1054 1.1035 1.1035 -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 = -0.0001|-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 11 4 4 4 5 5 9 3 3 3 7 7 11 3 3 3 6 6 17 5 5 5 8 8 19 4 4 8 6 6 7 3 3 3 21 21 22 3 3 3 24 24 25 1 1 2 7 7 7 27 27 28 8 8 8 30 30 31 1 1 1 15 15 33 14 14 14 35 35 36 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 14 5 9 10 9 10 10 7 11 16 11 16 16 6 17 18 17 18 18 8 19 20 19 20 20 8 12 12 7 13 13 21 22 23 22 23 23 24 25 26 25 26 26 2 4 4 27 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 115.9623 108.169 108.0674 111.0188 111.0521 109.9261 108.601 114.1272 111.4572 107.8003 109.2876 108.1582 105.5952 112.1324 108.4286 109.4042 109.2492 109.9433 107.5634 114.4346 109.5095 110.2896 108.8007 108.163 105.2261 121.9615 112.982 125.0527 122.1851 113.1976 124.6061 110.6286 110.3308 111.7636 107.824 107.8862 108.2754 111.5749 110.0334 111.2998 107.5971 108.2436 107.9455 122.1743 110.6466 127.1787 110.7514 113.3623 110.8102 107.3612 106.2779 107.9569 110.4166 110.2787 113.974 106.4175 107.7426 107.686 106.8017 108.3645 108.277 112.6826 112.624 107.9318 109.847 110.9332 110.9414 108.3444 108.3493 108.3428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 11 11 16 16 3 3 7 7 16 16 3 3 3 17 17 17 18 18 18 5 5 19 19 20 20 4 4 12 12 4 4 4 8 8 8 6 6 6 7 7 7 1 1 1 33 33 33 34 34 1 1 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 14 14 11 11 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 4 15 33 34 7 11 16 7 11 16 7 11 16 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 12 8 12 8 12 1 2 1 2 1 2 8 19 20 8 19 20 8 19 20 7 13 7 13 7 13 6 13 6 13 27 28 29 27 28 29 30 31 32 30 31 32 35 36 37 35 36 37 35 36 0.4734 -179.3434 -179.0986 -57.4523 59.3736 -46.3766 78.0205 -166.5386 73.9372 -161.6657 -46.2247 -167.0645 -42.6674 72.7735 59.2395 -61.4685 -178.5075 -59.1899 -179.8979 63.0631 -179.3944 59.8976 -57.1414 67.5253 -173.2474 -52.7161 -173.9839 -54.7566 65.7747 -52.9963 66.231 -173.2376 66.9168 -173.7281 -54.1135 -52.7273 66.6278 -173.7576 -174.4061 -55.051 64.5636 18.4715 -162.2031 -107.0775 72.2479 138.4328 -42.2418 114.6386 -65.1668 -118.2856 61.909 -2.1517 178.0429 -43.4106 -165.8577 78.7987 76.8215 -45.6256 -160.9692 -165.3563 72.1965 -43.1471 13.2544 -167.9151 136.0859 -45.0835 -110.1065 68.7241 -0.7968 -179.4908 -180.0381 1.2679 -55.1186 -175.8662 62.5701 124.1823 3.4346 -118.1291 70.0984 -47.2268 -168.4759 -111.1041 131.5707 10.3216 -179.8723 -60.1154 60.3595 61.2528 -178.9903 -58.5154 -61.1383 58.6186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 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2.415362 2.598434 0.000000 5.979425 4.958446 2.979054 3.630831 2.190128 1.111942 3.171331 2.149732 2.882548 4.344371 4.763497 4.526696 2.846131 7.218589 8.403641 4.353447 3.079375 2.428091 1.765078 0.000000 4.474480 5.082665 2.201463 2.834090 3.521969 4.081681 3.703583 4.205011 1.106521 2.708896 4.108813 4.610088 5.489488 5.888021 6.485689 2.478958 4.347480 3.798462 5.164673 3.949968 0.000000 5.490481 5.365431 2.197648 3.503664 2.768368 3.334158 4.135130 4.072382 1.106507 2.813981 4.733070 5.405032 5.286327 6.815726 7.675438 3.688421 3.783635 2.576937 4.274103 2.947339 1.788377 0.000000 5.001445 4.997995 2.213821 2.726212 2.877278 2.761552 2.828639 2.850804 1.103873 3.497673 4.228523 3.910003 3.930976 6.450967 7.296159 2.824376 3.867942 3.277987 3.845548 2.410814 1.786955 1.791352 0.000000 3.223080 2.816931 2.210089 2.895244 2.746923 4.206179 4.235627 4.705417 3.499400 1.105612 2.626388 5.363729 6.196377 3.919123 4.994919 3.401854 2.503264 3.014410 4.798142 4.836661 3.766281 3.797559 4.378939 0.000000 4.538903 4.367711 2.190891 3.533268 2.836520 4.251902 4.785561 5.041953 2.714734 1.106130 3.959546 6.052018 6.508711 5.484535 6.368602 3.844250 3.196560 2.593099 4.972881 4.476544 2.956034 2.553808 3.770346 1.784755 0.000000 3.158626 3.860713 2.207241 2.788168 3.512169 4.758314 4.289437 5.016425 2.813088 1.106432 3.062786 5.215486 6.523977 4.187938 4.828267 2.683762 3.743665 3.797056 5.631423 5.126623 2.546589 3.254306 3.794523 1.792341 1.789381 0.000000 3.049804 3.372439 4.315385 2.778307 4.825035 4.603933 2.175167 3.302513 5.012141 5.254984 2.780651 1.108170 3.906643 3.953917 4.744990 2.871792 4.747260 5.921453 5.187664 5.322670 5.175623 6.058508 4.740044 5.305012 6.279193 5.278865 0.000000 4.651256 4.550531 4.792255 3.524926 5.028149 4.265770 2.202007 2.744421 5.136545 6.078272 4.075305 1.100917 2.695096 5.680187 6.506544 3.714045 5.181369 6.071288 4.770872 4.762565 5.469736 6.104498 4.503228 6.300914 6.957513 6.253241 1.779928 0.000000 3.815616 4.530759 4.173675 2.837602 4.948954 4.583535 2.176324 3.271713 4.293097 5.281841 3.618370 1.108715 3.833190 5.058306 5.613384 2.493119 5.257023 5.942735 5.400767 4.956279 4.289555 5.368406 3.805442 5.685636 6.185506 5.176210 1.773713 1.787147 0.000000 6.310221 4.939720 5.009854 4.561957 4.220518 2.887926 3.222538 2.171104 5.486331 6.409898 5.108967 3.752440 1.108777 7.237538 8.497017 5.366435 4.309299 4.987007 2.589926 3.376811 6.345465 6.012834 4.839941 6.495902 6.972565 7.088843 4.335919 3.279159 4.643564 0.000000 6.775142 5.789540 4.816011 4.627545 4.218262 2.709165 3.328839 2.168895 4.770388 6.341494 5.637324 3.971854 1.108170 7.953044 9.093713 5.239314 4.735340 4.816609 2.803807 2.578053 5.616106 5.190667 3.895352 6.716632 6.755826 6.958912 4.882598 3.574082 4.518166 1.775382 0.000000 6.024595 5.308722 5.042624 4.284529 4.775754 3.512561 2.752622 2.209424 5.212604 6.528860 5.080786 2.717491 1.101283 7.111142 8.142537 4.761503 5.075207 5.651053 3.749120 3.783273 5.848486 5.933695 4.378318 6.807272 7.193654 6.968071 3.549456 1.988224 3.361882 1.785059 1.783925 0.000000 2.121800 2.664107 5.235692 4.123607 5.760113 6.389063 4.735258 5.766243 6.509458 5.154486 2.703960 4.608451 6.781680 1.105238 2.201935 4.306385 5.126144 6.666009 6.799142 7.352159 6.541091 7.376721 6.844668 4.567421 6.203628 5.047735 3.657563 5.368525 5.066342 6.866049 7.787077 6.807262 0.000000 2.120712 2.694871 4.761345 4.123146 5.373775 6.389095 5.197824 6.150378 6.086530 4.173750 2.716553 5.499439 7.413895 1.105296 2.201257 4.311878 4.731887 6.065411 6.852150 7.292441 6.063197 6.784510 6.689958 3.431220 5.100138 4.020437 4.774321 6.415977 5.861111 7.554170 8.298813 7.648005 1.787586 0.000000 3.399213 4.872504 6.762591 5.815082 7.629337 8.482180 6.742702 7.925715 7.837303 6.241355 4.592164 6.507459 9.050850 2.166483 1.105430 5.598655 7.109522 8.399694 9.036601 9.334639 7.542261 8.668343 8.345537 5.729779 7.193303 5.737613 5.594559 7.373709 6.607825 9.275110 9.999033 9.011599 2.552539 2.550980 0.000000 2.678622 4.664360 5.693243 4.913115 6.814732 7.763691 6.076522 7.306442 6.559909 5.054791 4.012764 6.001769 8.572232 2.178801 1.103491 4.482157 6.511443 7.504807 8.482655 8.471798 6.103544 7.358424 7.155935 4.781021 5.956717 4.336808 5.311627 7.007539 5.900689 8.976236 9.400922 8.585381 3.115565 2.550711 1.790949 0.000000 2.680801 4.647672 6.097593 4.915280 7.125246 7.765397 5.687307 6.987620 6.956373 5.892825 4.005635 5.198522 8.032916 2.178937 1.103533 4.478766 6.805015 8.000083 8.441468 8.525152 6.580845 7.910133 7.302903 5.654063 6.927330 5.305455 4.336032 6.063827 5.113115 8.406367 8.953791 7.846714 2.551070 3.115240 1.791038 1.789393 0.000000 0.8731910 0.4054236 0.3359066 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8494 LenP2D= 28015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.20D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -657.714176269114 -657.760895014643 -0.046718745530 -658.003064070506 -0.242169055863 -656.934695837609 1.068368232897 -658.025001766381 -1.090305928772 -658.140832191823 -0.115830425442 -658.142914092174 -0.002081900351 -658.143169307920 -0.000255215746 -658.143197230660 -0.000027922739 -658.143198990947 -0.000001760287 -658.143340896927 -0.000141905980 -658.143341421891 -0.000000524964 -658.143341206754 0.000000215138 -658.143341529384 -0.000000322630 -658.143341547826 -0.000000018443 -658.143341547969 -0.000000000143 -658.143341548185 -0.000000000216 -658.143341548152 0.000000000033 -658.143341548 18 6.555866897877e+02 -3.731094003383e+03 1.318356483892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.89552380e-01 5.62476452e-03 -4.76418224e-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 34 35 36 37 8 8 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 0.004087572 -0.001489809 -0.017957307 0.007742902 0.006568284 0.044815757 -0.004684912 -0.009880340 0.002881571 -0.009053195 -0.000065475 -0.005645369 -0.000341931 0.000116933 0.003876224 0.003444568 -0.001382964 -0.001176675 -0.006782046 0.000476687 -0.012513372 -0.003670029 -0.001870844 0.008626578 0.000325850 0.004486559 -0.000763038 0.002286059 0.002532949 0.000036703 -0.020828300 -0.014047572 -0.032321974 -0.002531109 -0.001566790 -0.000041592 0.004596728 0.001921213 -0.000705378 0.028397468 0.005726985 0.012581945 -0.001835869 -0.001330608 -0.008593366 0.004064109 0.000502137 -0.003125689 0.006829543 0.002583052 0.001977006 -0.002884533 -0.007184281 -0.001848939 -0.004451396 0.003434291 0.005324802 -0.008961605 -0.000730031 -0.003658071 0.004581335 -0.001295632 -0.005265943 -0.002482158 -0.005489284 0.002693104 -0.003865981 0.006054705 -0.000565498 0.003678012 0.001915105 0.006041777 -0.004231612 -0.004649299 0.000143449 0.004637388 -0.000902808 -0.005563213 0.007887059 0.005511569 0.001570883 -0.004909612 0.005099287 0.001828182 0.005550999 -0.002202538 -0.005052901 -0.004390022 -0.000737667 0.006323934 -0.008877412 0.000397949 -0.002988058 0.002882837 0.005372834 -0.004017373 -0.002355345 0.003861099 0.006942498 -0.001586000 -0.002678277 0.007572574 0.005027222 0.001141697 0.004065459 0.002121462 -0.005864305 -0.002025965 0.000581952 0.005665191 -0.003472726 0.044815757 0.008002731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -658.155585226216 -658.155602484360 -0.000017258144 -658.155602413546 0.000000070815 -658.155602511593 -0.000000098047 -658.155602516888 -0.000000005295 -658.155602517649 -0.000000000761 -658.155602517843 -0.000000000194 -658.155602517837 0.000000000006 -658.155602517846 -0.000000000009 -658.155602518 9 6.547210957365e+02 -3.699809395313e+03 1.303290223147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 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 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13245 0.85921 0.95401 0.90323 0.97714 1.24498 1.18227 0.15441 0.46737 0.39541 1.13252 0.85914 0.97580 0.84932 1.30674 1.02064 1.05200 0.44893 0.37847 0.20696 1.17440 0.81400 0.72482 0.49957 0.85615 0.83503 0.86345 -0.03341 -0.02605 -0.03482 1.17429 0.81387 0.71861 0.70295 0.86582 0.87769 0.89687 0.07010 0.02409 0.12006 1.17428 0.81414 0.72008 0.65914 0.88247 0.89176 0.89004 0.13103 0.17201 0.15827 1.17426 0.81415 0.72206 0.66042 0.89389 0.87150 0.90854 0.18702 0.08174 0.20488 1.17440 0.81393 0.74193 0.43625 0.88349 0.85388 0.82566 -0.01672 -0.06219 0.15051 1.17443 0.81395 0.74741 0.42033 0.88695 0.86673 0.80037 -0.03242 -0.06835 0.14805 1.17426 0.81423 0.72354 0.71721 0.90483 0.91933 0.88064 0.21351 0.24078 0.17969 1.17425 0.81422 0.72265 0.73153 0.89669 0.88974 0.92108 0.19246 0.18662 0.24243 1.17470 0.81371 0.80477 0.30399 0.83905 0.71244 0.86359 0.05330 0.19143 0.06277 1.17420 0.81426 0.72151 0.73626 0.92198 0.89696 0.90971 0.25088 0.18257 0.21874 1.17420 0.81429 0.72274 0.73497 0.90351 0.90137 0.92195 0.21743 0.18602 0.24116 1.17443 0.81423 0.74983 0.60019 0.73605 0.97116 0.86891 0.02574 0.19291 0.09306 1.17422 0.81436 0.72613 0.68175 0.88449 0.93465 0.90073 0.15251 0.23168 0.17387 0.51060 0.26373 0.51112 0.23438 0.51435 0.28522 0.51167 0.27655 0.51219 0.26999 0.51137 0.27910 0.51093 0.27520 0.51232 0.24729 0.51186 0.25709 0.51086 0.27434 0.51064 0.27186 0.50941 0.25217 0.51332 0.26506 0.50849 0.26644 0.50705 0.26268 0.50903 0.27126 0.51337 0.26593 0.51288 0.26006 0.51315 0.26175 0.50740 0.28203 0.50884 0.26203 0.50883 0.26228 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 O O 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 -0.270470 -0.230538 0.326845 -0.264360 -0.493233 -0.518462 0.198843 0.242537 -0.768026 -0.771659 0.180264 -0.827055 -0.817657 -0.226506 -0.674399 0.225675 0.254504 0.200429 0.211774 0.217814 0.209533 0.213875 0.240389 0.231052 0.214796 0.217494 0.238421 0.221616 0.225068 0.230276 0.219718 0.220705 0.227056 0.225103 0.210562 0.229129 0.228888 0.00000 2.26806881e-01 -3.45027496e-02 -5.02166977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5765 -0.0877 -1.2764 1.4033 -80.4377 -89.8873 -97.8380 0.5873 -0.3758 -1.0981 8.9500 -0.4996 -8.4504 0.5873 -0.3758 -1.0981 44.9085 6.0161 -0.5672 -1.7270 7.7687 16.0915 -2.4536 -0.2531 2.5224 -0.1084 -2848.1034 -1316.8944 -561.2746 53.1775 35.3766 40.8574 4.7098 -19.9521 6.7648 -725.4727 -611.7636 -314.6710 9.0809 -0.7533 3.4687 0 -658.1556025 2.436E-9 2.855E-5 6.6540867,-0.3714431,-6.2826436,0.4366421,-0.2793763,-0.8163921 C01 [X(C13H22O2)] 0.2268069 -0.0345027 -0.502167 @ 0.000077298 -0.000032712 -0.000038681 -0.000004860 -0.000020744 -0.000102875 -0.000004055 -0.000027416 -0.000003654 0.000068995 0.000005167 0.000030565 -0.000010407 0.000034242 -0.000004641 0.000030463 0.000027005 -0.000011958 0.000028755 -0.000002810 -0.000005107 -0.000052594 -0.000082374 -0.000013857 0.000001376 0.000013682 0.000000987 -0.000007556 0.000034982 0.000017562 -0.000141802 0.000016698 0.000133206 0.000003250 0.000006777 -0.000019549 -0.000017843 0.000041093 0.000009611 -0.000010451 0.000036985 -0.000002200 0.000002210 0.000000541 0.000033515 -0.000016501 -0.000028730 -0.000005168 0.000003244 -0.000004928 0.000013275 0.000003882 0.000013701 0.000012777 -0.000002628 0.000009045 0.000000123 0.000003966 0.000009679 0.000006720 -0.000004822 -0.000010297 0.000004414 0.000002914 0.000002772 0.000005614 0.000000889 -0.000014543 -0.000005555 -0.000000169 0.000001892 0.000005243 0.000003360 0.000005079 0.000010136 0.000001185 -0.000009628 0.000009651 -0.000003493 0.000000877 -0.000003495 0.000002336 -0.000006234 -0.000016200 -0.000000606 0.000002155 0.000006934 -0.000005040 0.000021673 -0.000027578 0.000016353 -0.000005450 -0.000004362 0.000012339 -0.000009915 -0.000011681 0.000002657 -0.000010568 -0.000002668 0.000006620 -0.000002438 -0.000008780 0.000001805 -0.000003970 -0.000009456 0.000002537 -0.000000874 0.000001572 0.000006394 -0.000010412 -0.000004441 188.13789999999995 AuxInfo=1/0/N:15,13,12,9,10,14,6,5,8,7,4,11,3,2,1/E:(4,5)/CRV:9.3,10.3,12.3,14.1/rA:37OO1CCCCC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s3;s1s2s4;s7;s8;s1;s14;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000166500 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,13,12,9,10,14,6,5,8,7,4,11,3,2,1/E:(4,5)/CRV:9.3,10.3,12.3,14.1/rA:37OO1CCCCC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s3;s1s2s4;s7;s8;s1;s14;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1056.inp" -scrdir="/scratch/" chk=000166500-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 000166500 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 16 16 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 15.9949146 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 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 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 (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| 0.000188 0.000050 0.113598 0.028432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.805101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.6424688622 194 448 194 58 58 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 37 37 37 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 0 188.13789999999995 AuxInfo=1/0/N:15,13,12,9,10,14,6,5,8,7,4,11,3,2,1/E:(4,5)/CRV:9.3,10.3,12.3,14.1/rA:37OO1CCCCC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s3;s1s2s4;s7;s8;s1;s14;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326329 0.000000 3.499759 3.182932 0.000000 2.416107 2.499619 1.572961 0.000000 4.449642 3.237446 1.551948 2.530840 0.000000 5.196787 3.935157 2.565571 2.994464 1.540273 0.000000 3.475003 3.095159 2.611877 1.539026 2.916145 2.533396 0.000000 4.660353 3.708727 2.947956 2.542640 2.577557 1.525568 1.367089 0.000000 4.582778 4.662364 1.552846 2.529939 2.559542 3.042061 3.194803 3.395428 0.000000 3.443826 3.419587 1.549821 2.573890 2.539673 3.923528 3.953844 4.427935 2.519642 0.000000 1.402714 1.253590 2.567496 1.533846 3.192523 3.891209 2.506146 3.478030 3.880693 2.886075 0.000000 3.628370 3.802400 3.942876 2.550479 4.422543 3.968107 1.519813 2.562297 4.373207 5.123198 3.127802 0.000000 5.927019 4.906870 4.447641 3.975593 3.920692 2.542129 2.556813 1.519492 4.694051 5.941034 4.802648 3.103060 0.000000 1.496163 2.740022 4.768292 3.805704 5.513410 6.333881 4.739863 5.841616 5.980969 4.452429 2.458381 4.769199 7.025437 0.000000 2.425819 4.231205 5.812249 4.825595 6.781808 7.603874 5.793968 7.021158 6.810489 5.377785 3.730145 5.580722 8.183597 1.525360 0.000000 2.339729 3.312693 2.183781 1.108458 3.472003 3.907135 2.158835 3.329403 2.620276 2.896892 2.120265 2.650450 4.644233 3.835800 4.528405 0.000000 4.163118 2.489990 2.171761 2.749221 1.105859 2.172202 3.181639 2.964584 3.505726 2.755697 2.840694 4.577258 4.244875 4.982639 6.370042 3.796655 0.000000 5.325764 4.141571 2.186306 3.501638 1.108354 2.182999 3.970246 3.509157 2.821496 2.749083 4.147452 5.484511 4.720512 6.338594 7.576114 4.327183 1.786365 0.000000 5.891561 4.262323 3.507678 3.892295 2.178294 1.109530 3.318404 2.156253 4.107711 4.706408 4.515155 4.641271 2.672265 6.870811 8.237585 4.884799 2.415361 2.598433 0.000000 5.979425 4.958446 2.979054 3.630830 2.190128 1.111941 3.171331 2.149731 2.882548 4.344371 4.763497 4.526696 2.846130 7.218589 8.403640 4.353447 3.079375 2.428091 1.765077 0.000000 4.474481 5.082665 2.201462 2.834090 3.521969 4.081681 3.703583 4.205011 1.106521 2.708896 4.108813 4.610087 5.489487 5.888022 6.485689 2.478959 4.347480 3.798463 5.164672 3.949967 0.000000 5.490481 5.365431 2.197649 3.503664 2.768369 3.334158 4.135131 4.072382 1.106507 2.813981 4.733071 5.405032 5.286327 6.815727 7.675438 3.688421 3.783636 2.576938 4.274103 2.947340 1.788377 0.000000 5.001445 4.997995 2.213821 2.726212 2.877279 2.761552 2.828639 2.850804 1.103873 3.497673 4.228524 3.910003 3.930976 6.450967 7.296158 2.824376 3.867941 3.277988 3.845548 2.410814 1.786954 1.791353 0.000000 3.223080 2.816931 2.210089 2.895244 2.746924 4.206179 4.235628 4.705416 3.499399 1.105612 2.626388 5.363728 6.196377 3.919123 4.994918 3.401853 2.503264 3.014410 4.798142 4.836661 3.766282 3.797559 4.378939 0.000000 4.538903 4.367711 2.190890 3.533268 2.836520 4.251902 4.785561 5.041952 2.714733 1.106130 3.959546 6.052017 6.508710 5.484536 6.368602 3.844249 3.196560 2.593098 4.972881 4.476544 2.956033 2.553807 3.770345 1.784756 0.000000 3.158627 3.860713 2.207241 2.788169 3.512169 4.758314 4.289438 5.016425 2.813087 1.106432 3.062786 5.215486 6.523977 4.187940 4.828267 2.683761 3.743665 3.797056 5.631423 5.126623 2.546589 3.254305 3.794523 1.792341 1.789381 0.000000 3.049804 3.372439 4.315385 2.778306 4.825036 4.603933 2.175168 3.302513 5.012140 5.254984 2.780651 1.108170 3.906644 3.953917 4.744989 2.871792 4.747260 5.921454 5.187664 5.322670 5.175623 6.058508 4.740044 5.305012 6.279193 5.278865 0.000000 4.651255 4.550531 4.792254 3.524925 5.028150 4.265770 2.202006 2.744421 5.136544 6.078272 4.075305 1.100916 2.695096 5.680187 6.506544 3.714045 5.181368 6.071288 4.770872 4.762564 5.469735 6.104498 4.503227 6.300913 6.957512 6.253241 1.779928 0.000000 3.815616 4.530758 4.173676 2.837602 4.948955 4.583535 2.176323 3.271713 4.293097 5.281841 3.618370 1.108715 3.833190 5.058306 5.613383 2.493120 5.257022 5.942736 5.400766 4.956279 4.289555 5.368407 3.805443 5.685636 6.185505 5.176211 1.773713 1.787146 0.000000 6.310221 4.939720 5.009855 4.561956 4.220518 2.887927 3.222538 2.171104 5.486331 6.409898 5.108967 3.752439 1.108777 7.237538 8.497016 5.366435 4.309299 4.987008 2.589927 3.376811 6.345465 6.012835 4.839941 6.495902 6.972565 7.088843 4.335919 3.279159 4.643564 0.000000 6.775142 5.789540 4.816011 4.627544 4.218263 2.709165 3.328838 2.168894 4.770388 6.341494 5.637324 3.971854 1.108170 7.953044 9.093712 5.239314 4.735339 4.816610 2.803807 2.578053 5.616106 5.190668 3.895352 6.716632 6.755826 6.958912 4.882598 3.574082 4.518166 1.775382 0.000000 6.024595 5.308722 5.042624 4.284528 4.775754 3.512561 2.752621 2.209424 5.212604 6.528860 5.080786 2.717491 1.101283 7.111142 8.142536 4.761503 5.075206 5.651054 3.749120 3.783273 5.848486 5.933695 4.378318 6.807271 7.193653 6.968071 3.549456 1.988224 3.361882 1.785059 1.783925 0.000000 2.121799 2.664106 5.235692 4.123607 5.760113 6.389063 4.735259 5.766243 6.509457 5.154486 2.703959 4.608450 6.781679 1.105238 2.201935 4.306384 5.126143 6.666009 6.799142 7.352158 6.541091 7.376721 6.844667 4.567421 6.203628 5.047735 3.657562 5.368524 5.066341 6.866049 7.787076 6.807262 0.000000 2.120712 2.694870 4.761345 4.123146 5.373775 6.389095 5.197824 6.150378 6.086529 4.173750 2.716553 5.499439 7.413894 1.105296 2.201257 4.311878 4.731886 6.065411 6.852150 7.292440 6.063197 6.784510 6.689957 3.431220 5.100138 4.020438 4.774321 6.415976 5.861110 7.554169 8.298813 7.648005 1.787586 0.000000 3.399213 4.872504 6.762592 5.815082 7.629337 8.482180 6.742702 7.925715 7.837303 6.241355 4.592163 6.507459 9.050850 2.166482 1.105430 5.598654 7.109522 8.399694 9.036601 9.334639 7.542262 8.668344 8.345537 5.729779 7.193304 5.737614 5.594558 7.373709 6.607825 9.275109 9.999033 9.011599 2.552538 2.550980 0.000000 2.678622 4.664360 5.693243 4.913116 6.814732 7.763691 6.076523 7.306442 6.559909 5.054791 4.012764 6.001768 8.572231 2.178801 1.103491 4.482157 6.511443 7.504807 8.482655 8.471797 6.103544 7.358424 7.155935 4.781020 5.956717 4.336809 5.311627 7.007539 5.900689 8.976236 9.400922 8.585381 3.115565 2.550711 1.790950 0.000000 2.680800 4.647672 6.097593 4.915280 7.125247 7.765397 5.687307 6.987620 6.956373 5.892825 4.005635 5.198522 8.032916 2.178936 1.103532 4.478766 6.805015 8.000083 8.441468 8.525152 6.580845 7.910133 7.302902 5.654062 6.927329 5.305455 4.336032 6.063827 5.113114 8.406367 8.953791 7.846714 2.551069 3.115240 1.791038 1.789393 0.000000 C13H22O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,13,12,9,10,14,6,5,8,7,4,11,3,2,1/E:(4,5)/CRV:9.3,10.3,12.3,14.1/rA:37OO1CCCCC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s3;s1s2s4;s7;s8;s1;s14;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8731910 0.4054236 0.3359066 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= 9045 NPrTT= 44932 LenC2= 8494 LenP2D= 28015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.20D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -657.744264512633 -657.758572541684 -0.014308029051 -657.990065909519 -0.231493367836 -657.092568841416 0.897497068103 -658.072740741658 -0.980171900242 -658.152749750149 -0.080009008491 -658.155085836236 -0.002336086087 -658.155448237769 -0.000362401533 -658.155475567562 -0.000027329792 -658.155481028202 -0.000005460641 -658.155562232239 -0.000081204037 -658.155562643325 -0.000000411085 -658.155562453805 0.000000189520 -658.155562741324 -0.000000287520 -658.155562758996 -0.000000017672 -658.155562759311 -0.000000000315 -658.155562759441 -0.000000000129 -658.155562759430 0.000000000010 -658.155562759 18 6.547213183542e+02 -3.699809669636e+03 1.303290319660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616140. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 2.08D+02 8.13D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 5.97D+01 3.05D+00. 111 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 9.19D-02 2.90D-02. 111 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 2.64D-05 4.36D-04. 48 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 1.52D-09 3.59D-06. 3 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 6.32D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 495 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.176 -0.296 136.621 10.025 -1.650 122.560 277.093 -6.844 204.313 32.787 -1.981 234.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2473.400S 2017-09-10T04:53:57.000+02:00 -18.79820 -18.75162 -10.01757 -9.95202 -9.91212 -9.90929 -9.89816 -9.89724 -9.89423 -9.88668 -9.88238 -9.88207 -9.87794 -9.87619 -9.87591 -0.99754 -0.91987 -0.76937 -0.71507 -0.70558 -0.68390 -0.64005 -0.62762 -0.61099 -0.58226 -0.56946 -0.54593 -0.50333 -0.48436 -0.44765 -0.43309 -0.41973 -0.41067 -0.40560 -0.39665 -0.38673 -0.37789 -0.36067 -0.35734 -0.35552 -0.35142 -0.34939 -0.33902 -0.33485 -0.32990 -0.32566 -0.32058 -0.31453 -0.30905 -0.30252 -0.29727 -0.29305 -0.27296 -0.25867 -0.25352 -0.24993 -0.21680 -0.18971 -0.04158 0.00369 0.05883 0.08202 0.08690 0.09043 0.10376 0.11057 0.11471 0.11944 0.12822 0.13063 0.13602 0.13985 0.14296 0.15014 0.15607 0.15875 0.16335 0.16502 0.16565 0.17986 0.18411 0.18752 0.18940 0.18971 0.19599 0.20290 0.20703 0.20946 0.21193 0.21858 0.23447 0.24184 0.24470 0.25026 0.25963 0.26394 0.27001 0.27220 0.28090 0.28408 0.29552 0.30414 0.30758 0.31228 0.31870 0.33116 0.33507 0.34817 0.35722 0.36988 0.37568 0.39038 0.39690 0.40454 0.42472 0.42739 0.44783 0.46963 0.47064 0.48571 0.49082 0.49870 0.51011 0.51645 0.52800 0.53681 0.55073 0.55775 0.56420 0.58402 0.60204 0.63780 0.64049 0.66564 0.71666 0.75922 0.78550 0.80779 0.81494 0.83968 0.84535 0.86705 0.87727 0.90194 0.92558 0.95120 0.95504 0.97299 0.98406 1.00880 1.03772 1.05530 1.06082 1.06428 1.06908 1.07491 1.07885 1.08513 1.08777 1.11627 1.12846 1.13893 1.14845 1.16982 1.17347 1.19121 1.20497 1.22379 1.25089 1.25972 1.27262 1.29709 1.32995 1.33847 1.36813 1.50143 1.51531 1.74491 1.77454 22.39256 22.49567 22.51746 22.56725 22.61896 22.62664 22.64651 22.65377 22.66629 22.68444 22.71017 22.72567 22.79454 41.53205 41.57513 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 O O 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 -0.270481 -0.230548 0.327064 -0.264429 -0.493366 -0.518407 0.198719 0.242691 -0.768111 -0.771635 0.180306 -0.827041 -0.817695 -0.226536 -0.674368 0.225676 0.254502 0.200434 0.211759 0.217807 0.209541 0.213883 0.240387 0.231033 0.214778 0.217498 0.238420 0.221619 0.225077 0.230269 0.219722 0.220709 0.227058 0.225102 0.210558 0.229124 0.228879 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 O O C C C C C C C C C C C C C -0.270481 -0.230548 0.327064 -0.038753 -0.038429 -0.088841 0.198719 0.242691 -0.104299 -0.108326 0.180306 -0.141926 -0.146995 0.225623 -0.005807 0.00000 2.26945599e-01 1.62793094e-02 5.02985359e-01 1.78175689e+02 -2.96069246e-01 1.36620682e+02 1.00247801e+01 -1.64956813e+00 1.22559960e+02 -21.1670 -7.1784 0.0008 0.0009 0.0011 6.5040 15.7897 48.8355 61.4402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0954 48.3888 61.3970 83.8680 94.5225 106.2769 111.5674 132.0073 171.5710 184.8786 203.7806 232.5588 246.8415 259.4021 274.1299 282.9370 311.6750 332.1459 346.9278 352.1171 372.6740 394.7158 425.7535 459.5153 503.2436 519.3106 611.3882 667.4520 712.0638 749.1243 758.3786 799.6736 820.9019 859.3578 877.9977 912.1388 936.1183 940.2335 948.1357 985.6388 997.3949 1007.5520 1024.6792 1039.4404 1049.3058 1054.0755 1084.9157 1112.1659 1113.7664 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