Gaussian 09 GINC-KIMIK2131 CBGUSER 000067120 EM64L-G09RevD.01 2-Jun-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 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,8,9,10,11,12,13,16,17,4,5,7,14,15,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s3;s10s15;s11s15;s1;s3;s4;s4;s8;s9;s10;s11;s12;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11686.inp" -scrdir="/scratch/" chk=000067120.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 000067120 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 16 16 16 12 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 15.9949146 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 17 18 18 18 19 19 19 14 18 6 15 19 5 6 20 21 8 9 7 10 11 12 22 13 23 16 24 17 25 14 26 14 27 16 17 28 29 30 31 32 33 34 35 1.3609 1.4269 1.2484 1.3608 1.4268 1.509 1.5387 1.0972 1.097 1.3858 1.3861 1.4543 1.3947 1.3949 1.3949 1.0862 1.395 1.0863 1.3948 1.0852 1.395 1.0869 1.3949 1.0866 1.3949 1.0847 1.3949 1.395 1.0868 1.0846 1.0954 1.0949 1.0953 1.0953 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 5 5 5 6 6 20 4 4 8 2 2 4 6 6 10 5 5 12 5 5 13 7 7 16 7 7 17 8 8 14 9 9 14 1 1 12 3 3 16 10 10 15 11 11 15 1 1 1 30 30 31 3 3 3 33 33 34 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 6 20 21 20 21 21 8 9 9 4 7 7 10 11 11 12 22 22 13 23 23 16 24 24 17 25 25 14 26 26 14 27 27 12 13 13 16 17 17 15 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.0748 117.0787 114.2785 108.7984 108.5226 108.5973 108.7053 107.7512 119.3617 119.3518 121.2866 119.4724 120.6203 119.9073 120.0123 119.9849 120.0028 119.3594 121.1892 119.4513 119.3587 121.1287 119.5124 119.9989 122.6348 117.3662 120.0027 121.3707 118.6266 120.0027 119.6686 120.3287 119.9941 116.1687 123.8372 119.9787 120.0227 119.9986 120.0047 120.0071 119.9881 120.014 119.6993 120.2867 119.9934 116.1846 123.822 111.5501 107.1691 111.5521 106.9673 112.2727 106.9755 111.5543 111.5537 107.1719 112.2714 106.9674 106.9677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 19 19 15 15 15 6 6 20 20 21 21 5 5 20 20 21 21 4 4 9 9 4 4 8 8 2 2 4 4 6 6 11 11 6 6 10 10 5 5 22 22 5 5 23 23 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 3 3 17 17 3 3 16 16 1 1 1 1 1 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 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 14 14 18 18 18 15 15 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 12 13 30 31 32 16 17 33 34 35 8 9 8 9 8 9 2 7 2 7 2 7 12 22 12 22 13 23 13 23 10 11 10 11 16 24 16 24 17 25 17 25 14 26 14 26 14 27 14 27 15 28 15 28 15 29 15 29 1 13 1 13 1 12 1 12 10 28 10 28 11 29 11 29 -179.9916 -0.0241 -63.2219 -179.9917 63.2275 -179.9986 -0.0655 63.2588 -63.1933 -179.9672 -90.0071 90.0054 31.5341 -148.4533 148.5156 -31.4719 1.3746 -178.5286 -120.2772 59.8195 122.7512 -57.1521 -179.9843 0.1564 0.0029 -179.8564 179.9882 -0.1648 0.001 179.848 -179.9071 0.1074 -0.005 -179.9905 -179.9793 -0.0914 0.0062 179.8942 179.9844 -0.0085 -0.0011 -179.9941 -0.0134 -179.9644 179.8483 -0.1027 0.0056 179.9603 -179.8439 0.1108 -0.0135 179.9628 -179.9072 0.069 0.0033 -179.9903 179.9965 0.0029 179.9874 0.02 -0.0618 179.9707 -179.9835 -0.0161 0.0654 -179.9672 179.9488 -0.0274 0.0157 -179.9604 -179.9437 0.0494 -0.0106 179.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8748 LenP2D= 28240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.44D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00291 0.00995 0.01337 0.01342 0.01597 0.01911 0.02090 0.02140 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.02162 0.02165 0.02176 0.02182 0.02210 0.02213 0.02222 0.02260 0.03438 0.04566 0.06265 0.09585 0.10044 0.10178 0.10690 0.10726 0.13036 0.13929 0.14619 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16012 0.16066 0.16122 0.16483 0.21419 0.21994 0.22076 0.22601 0.22977 0.23068 0.24007 0.24525 0.24967 0.24999 0.25092 0.25126 0.25685 0.28621 0.29615 0.29740 0.31871 0.33774 0.33996 0.34184 0.34203 0.34208 0.34216 0.34256 0.34457 0.35174 0.35198 0.35229 0.35245 0.35255 0.35390 0.35570 0.35796 0.38225 0.38533 0.41763 0.42219 0.42336 0.42800 0.43816 0.45840 0.46425 0.46481 0.46491 0.46820 0.47093 0.47819 0.49700 0.53791 0.56573 0.84129 RFO step: Lambda=-2.49990265D-07. 1 2 3 0.00194959 0.00000162 0.00000000 0.00000109 0.00000024 0.00000024 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 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 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 2.65717 2.76586 2.39011 2.63932 2.77419 2.86505 2.92400 2.09399 2.09576 2.68306 2.67040 2.83419 2.69372 2.68426 2.65750 2.07292 2.67169 2.07315 2.65146 2.06863 2.65784 2.06993 2.67789 2.06791 2.67626 2.06768 2.68282 2.68481 2.06741 2.06736 2.09324 2.07882 2.09374 2.09133 2.09144 2.07763 2.04803 2.05812 1.99853 1.92732 1.92852 1.88173 1.87331 1.84733 2.10829 2.11516 2.05961 2.12010 2.10894 2.05414 2.15162 2.06718 2.06439 2.11781 2.08703 2.07834 2.12338 2.08514 2.07464 2.11111 2.10243 2.06965 2.12105 2.05497 2.10717 2.09015 2.12177 2.07127 2.08167 2.08542 2.11609 2.01330 2.17614 2.09375 2.01153 2.17459 2.09707 2.09185 2.12285 2.06848 2.08091 2.08858 2.11369 1.94370 1.83550 1.94464 1.91426 1.91076 1.91362 1.94011 1.94088 1.83235 1.91608 1.91659 1.91626 3.11995 -0.02466 -1.05762 -3.12986 1.08136 -3.13290 0.00869 1.06459 -1.07600 3.13588 -1.57860 1.54613 0.54914 -2.60932 2.58698 -0.57148 -0.04585 3.09973 -2.19829 0.94729 2.10181 -1.03580 3.12851 -0.00755 0.00326 -3.13280 -3.12753 0.00633 -0.00235 3.13152 -3.12149 0.01885 0.01614 -3.12671 3.14033 -0.00062 -0.00001 -3.14096 3.14132 0.00007 -0.00147 3.14047 -0.00189 3.14111 3.13420 -0.00598 0.00007 3.14017 -3.13384 0.00626 0.00168 -3.14097 -3.14054 -0.00001 0.00123 -3.14048 -3.14072 0.00076 3.13825 -0.00048 -0.00472 3.13974 -3.13707 0.00138 0.00605 -3.13869 3.13967 -0.00089 -0.00193 3.14069 -3.14111 0.00060 0.00049 -3.14099 0.00004 -0.00005 -0.00012 0.00000 -0.00007 -0.00008 -0.00003 0.00002 -0.00001 -0.00006 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00008 -0.00001 -0.00003 -0.00002 -0.00006 0.00000 -0.00005 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00005 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00004 -0.00001 0.00004 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00036 -0.00004 -0.00003 -0.00031 -0.00027 -0.00013 0.00023 -0.00022 -0.00006 0.00002 -0.00007 -0.00003 -0.00003 -0.00016 -0.00001 -0.00012 0.00005 -0.00011 -0.00001 -0.00014 0.00002 0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00006 -0.00004 0.00005 0.00004 0.00004 -0.00003 -0.00007 0.00045 0.00015 -0.00002 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0.00004 -0.00027 0.00001 0.00009 0.00010 0.00023 0.00025 0.00014 0.00010 -0.00002 -0.00006 0.00004 -0.00003 0.00003 -0.00019 -0.00020 0.00008 -0.00006 -0.00019 0.00016 -0.00005 0.00000 0.00001 0.00004 0.00004 0.00012 0.00002 -0.00012 -0.00004 -0.00002 0.00000 -0.00003 -0.00002 -0.00009 -0.00001 0.00015 -0.00006 -0.00001 -0.00003 -0.00001 0.00003 0.00002 -0.00004 0.00003 0.00005 0.00005 -0.00006 0.00042 -0.00044 0.00004 0.00001 0.00006 0.00070 -0.00083 0.00001 0.00003 0.00005 -0.00008 -0.00017 0.00008 0.00008 0.00005 0.00002 -0.00007 0.00008 -0.00006 -0.00003 0.00001 -0.00009 0.00007 0.00006 -0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00003 -0.00007 -0.00009 0.00021 -0.00012 0.00010 -0.00015 0.00004 -0.00005 0.00003 0.00001 -0.00002 0.00013 -0.00012 0.00011 -0.00008 0.00008 0.00000 -0.00006 -0.00005 0.00007 0.00007 -0.00028 -0.00005 0.00011 0.00008 -0.00150 -0.00180 0.00164 0.00162 0.00169 0.00062 0.00083 -0.00104 -0.00107 -0.00104 -0.01350 -0.01378 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-0.00005 0.00003 -0.00011 0.00008 0.00002 -0.00012 0.00010 0.00002 -0.00019 0.00017 -0.00003 0.00000 0.00003 0.00003 0.00023 -0.00026 0.00005 0.00000 -0.00005 0.00009 -0.00015 0.00006 -0.00005 0.00011 -0.00006 -0.00003 0.00032 -0.00029 0.00020 0.00013 0.00023 -0.00007 -0.00041 -0.00006 0.00020 0.00022 0.00006 -0.00042 -0.00002 -0.00002 0.00032 0.00029 -0.00018 -0.00028 -0.00041 -0.00017 -0.00012 0.00001 0.00025 0.00012 -0.00297 -0.00309 -0.00318 -0.00330 -0.00322 -0.00334 0.00016 0.00002 0.00024 0.00010 0.00038 0.00024 -0.00003 -0.00006 0.00008 0.00006 0.00003 -0.00004 -0.00008 -0.00015 -0.00021 -0.00018 -0.00007 -0.00004 0.00008 0.00006 0.00005 0.00003 -0.00007 -0.00002 -0.00004 0.00001 -0.00004 -0.00005 -0.00001 -0.00003 0.00004 0.00003 0.00011 0.00010 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00005 0.00002 0.00005 0.00003 -0.00001 -0.00002 -0.00004 -0.00006 0.00002 0.00000 2.65704 2.76547 2.39010 2.63909 2.77368 2.86486 2.92381 2.09403 2.09570 2.68295 2.67043 2.83413 2.69372 2.68427 2.65746 2.07293 2.67144 2.07316 2.65133 2.06862 2.65767 2.06993 2.67782 2.06787 2.67636 2.06761 2.68280 2.68479 2.06738 2.06734 2.09332 2.07874 2.09382 2.09141 2.09152 2.07755 2.04838 2.05812 1.99872 1.92731 1.92856 1.88148 1.87338 1.84728 2.10847 2.11505 2.05955 2.12006 2.10894 2.05418 2.15173 2.06710 2.06436 2.11788 2.08700 2.07829 2.12341 2.08503 2.07472 2.11113 2.10231 2.06974 2.12107 2.05478 2.10734 2.09012 2.12177 2.07130 2.08171 2.08565 2.11583 2.01335 2.17613 2.09370 2.01162 2.17444 2.09712 2.09180 2.12296 2.06842 2.08088 2.08890 2.11341 1.94390 1.83563 1.94488 1.91419 1.91035 1.91356 1.94031 1.94110 1.83242 1.91566 1.91657 1.91625 3.12028 -0.02436 -1.05780 -3.13014 1.08095 -3.13308 0.00858 1.06460 -1.07575 3.13600 -1.58157 1.54303 0.54596 -2.61262 2.58376 -0.57482 -0.04569 3.09975 -2.19805 0.94739 2.10219 -1.03556 3.12848 -0.00761 0.00335 -3.13274 -3.12750 0.00630 -0.00243 3.13137 -3.12170 0.01867 0.01608 -3.12674 3.14041 -0.00056 0.00004 -3.14093 3.14125 0.00005 -0.00150 3.14049 -0.00193 3.14106 3.13419 -0.00601 0.00011 3.14020 -3.13373 0.00636 0.00165 -3.14098 -3.14055 0.00000 0.00123 -3.14045 -3.14077 0.00073 3.13821 -0.00049 -0.00474 3.13975 -3.13703 0.00139 0.00609 -3.13868 3.13972 -0.00087 -0.00193 3.14067 -3.14115 0.00054 0.00051 -3.14099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000024 0.007992 0.001950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.958869e-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 1 1 2 3 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 17 18 18 18 19 19 19 14 18 6 15 19 5 6 20 21 8 9 7 10 11 12 22 13 23 16 24 17 25 14 26 14 27 16 17 28 29 30 31 32 33 34 35 1.4061 1.4636 1.2648 1.3967 1.468 1.5161 1.5473 1.1081 1.109 1.4198 1.4131 1.4998 1.4255 1.4204 1.4063 1.0969 1.4138 1.0971 1.4031 1.0947 1.4065 1.0954 1.4171 1.0943 1.4162 1.0942 1.4197 1.4207 1.094 1.094 1.1077 1.1001 1.108 1.1067 1.1067 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 15 5 5 5 6 6 20 4 4 8 2 2 4 6 6 10 5 5 12 5 5 13 7 7 16 7 7 17 8 8 14 9 9 14 1 1 12 3 3 16 10 10 15 11 11 15 1 1 1 30 30 31 3 3 3 33 33 34 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 6 20 21 20 21 21 8 9 9 4 7 7 10 11 11 12 22 22 13 23 23 16 24 24 17 25 25 14 26 26 14 27 27 12 13 13 16 17 17 15 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.3434 117.9214 114.5073 110.4272 110.4963 107.8152 107.333 105.8441 120.7964 121.1898 118.007 121.4726 120.8335 117.6935 123.2785 118.4408 118.2806 121.3413 119.5779 119.0801 121.6608 119.4696 118.8681 120.9576 120.4602 118.5821 121.527 117.7411 120.732 119.7567 121.5684 118.6749 119.2712 119.4856 121.2432 115.3535 124.6835 119.9628 115.2521 124.5949 120.1531 119.8544 121.6302 118.5154 119.2273 119.6671 121.1057 111.3658 105.1664 111.4199 109.679 109.4785 109.6421 111.1603 111.2042 104.9862 109.7832 109.8124 109.7938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 14 19 19 15 15 15 6 6 20 20 21 21 5 5 20 20 21 21 4 4 9 9 4 4 8 8 2 2 4 4 6 6 11 11 6 6 10 10 5 5 22 22 5 5 23 23 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 3 3 17 17 3 3 16 1 1 1 1 1 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 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 14 14 18 18 18 15 15 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 12 13 30 31 32 16 17 33 34 35 8 9 8 9 8 9 2 7 2 7 2 7 12 22 12 22 13 23 13 23 10 11 10 11 16 24 16 24 17 25 17 25 14 26 14 26 14 27 14 27 15 28 15 28 15 29 15 29 1 13 1 13 1 12 1 12 10 28 10 28 11 29 11 178.7602 -1.4127 -60.5971 -179.3279 61.9572 -179.5022 0.4982 60.9965 -61.6503 179.6728 -90.447 88.5865 31.4633 -149.5032 148.2231 -32.7434 -2.6272 177.6012 -125.9526 54.2758 120.4248 -59.3468 179.2506 -0.4326 0.1871 -179.4962 -179.1941 0.363 -0.1344 179.4227 -178.8481 1.0799 0.925 -179.147 179.9277 -0.0354 -0.0004 -179.9635 179.9842 0.0042 -0.0841 179.9358 -0.1084 179.9724 179.5764 -0.3429 0.0039 179.9183 -179.5558 0.3586 0.0965 -179.9643 -179.9397 -0.0005 0.0704 -179.9362 -179.9501 0.0433 179.8083 -0.0276 -0.2702 179.8939 -179.7407 0.079 0.3465 -179.8339 179.8899 -0.0512 -0.1105 179.9485 -179.9726 0.0342 0.0278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:18,19,8,9,10,11,12,13,16,17,4,5,7,14,15,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s3;s10s15;s11s15;s1;s3;s4;s4;s8;s9;s10;s11;s12;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038572 0.000000 12.011775 6.332533 0.000000 5.641823 2.411721 6.510484 0.000000 4.132786 2.788573 7.962626 1.509037 0.000000 6.429594 1.248375 5.605013 1.538748 2.560166 0.000000 7.874824 2.350078 4.150716 2.591186 3.907406 1.454297 0.000000 3.658367 3.397347 8.724060 2.499641 1.385760 3.374266 4.705690 0.000000 3.658654 3.415949 8.690046 2.499828 1.386128 3.374384 4.689117 2.415934 0.000000 8.543999 3.602673 3.658449 2.921855 4.420694 2.467652 1.394718 5.253230 5.224130 0.000000 8.762013 2.790508 3.658577 3.870476 5.026966 2.467483 1.394917 5.738281 5.724752 2.415929 0.000000 2.386417 4.393355 10.073975 3.781488 2.400358 4.604693 5.999821 1.394949 2.789700 6.611836 6.956150 0.000000 2.386940 4.407778 10.044555 3.781690 2.400683 4.604820 5.986865 2.789876 1.394966 6.588785 6.945008 2.416048 0.000000 1.360904 4.821199 10.671279 4.280920 2.771883 5.109999 6.545751 2.416129 2.416033 7.184996 7.485960 1.394919 1.394913 0.000000 10.654262 4.996734 1.360847 5.186019 6.620080 4.244166 2.789869 7.390650 7.359937 2.416120 2.416143 8.730405 8.704445 9.316231 0.000000 9.937137 4.764431 2.386684 4.315761 5.815426 3.746573 2.415760 6.620633 6.586344 1.394777 2.789601 7.989009 7.960655 8.578682 1.394922 0.000000 10.125418 4.184419 2.386820 5.007154 6.288880 3.746710 2.416145 7.011970 6.990288 2.789878 1.394969 8.276467 8.258119 8.832507 1.395045 2.416038 0.000000 1.426874 6.764845 12.704776 6.418663 4.948481 7.178528 8.602498 4.793359 4.103741 9.271862 9.461040 3.670730 2.709012 2.378171 11.355841 10.650832 10.816121 0.000000 12.801389 6.893107 1.426839 7.489323 8.870259 6.382319 4.965617 9.596475 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0.03449 0.07068 0.18334 1.17425 0.81382 0.75486 0.40959 0.91927 0.92556 0.81558 -0.08795 -0.27965 0.21756 1.17435 0.81400 0.75328 0.52632 0.92031 0.78045 0.93583 0.09632 0.24705 0.14243 1.17434 0.81395 0.75107 0.54268 0.92205 0.77734 0.93726 0.12131 0.23241 0.16506 1.17435 0.81395 0.75373 0.55428 0.93781 0.94283 0.75098 0.02219 0.13092 0.23432 1.17437 0.81392 0.75369 0.56893 0.92933 0.95801 0.73275 0.10197 0.16181 0.20228 1.17430 0.81408 0.74828 0.52606 0.92321 0.80022 0.92691 0.07646 0.23369 0.14490 1.17426 0.81406 0.74657 0.51647 0.92789 0.81387 0.92313 0.07204 0.28027 0.12191 1.17438 0.81400 0.77780 0.26490 0.77820 0.82395 0.97039 -0.01757 0.17074 -0.09487 1.17441 0.81396 0.78266 0.25747 0.78444 0.97152 0.80727 -0.03721 -0.09805 0.18005 1.17429 0.81405 0.74601 0.54189 0.92651 0.93131 0.79633 0.06955 0.15321 0.24282 1.17426 0.81405 0.74648 0.52854 0.94064 0.92141 0.80342 0.05560 0.11667 0.28119 1.17428 0.81430 0.74873 0.67756 0.92022 0.95838 0.78868 0.20509 0.17791 0.10052 1.17427 0.81430 0.74895 0.68141 0.89047 0.80611 0.97278 0.18575 0.11050 0.18118 0.51329 0.24906 0.51378 0.25061 0.52098 0.23989 0.52178 0.24378 0.52234 0.21573 0.51372 0.20523 0.51619 0.23583 0.52083 0.23302 0.51518 0.22941 0.51939 0.22363 0.51664 0.25931 0.51689 0.23476 0.51699 0.26258 0.51604 0.25567 0.51605 0.25589 0.51590 0.23029 3.0585 0.5663 1.8235 3.6056 -80.8044 -110.5022 -106.7216 -8.4568 -12.1705 -2.0929 18.5383 -11.1594 -7.3789 -8.4568 -12.1705 -2.0929 94.0462 5.4774 -9.4024 27.7386 -106.5854 61.7938 -27.0257 2.0075 0.5697 12.7028 -9131.0203 -553.6060 -412.2839 -313.9772 -483.6000 29.9807 9.4690 45.9357 -5.6720 -1899.1752 -1876.1204 -175.8913 -46.1838 8.6302 -1.2366 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 0 240.16939999999988 AuxInfo=1/0/N:18,19,8,9,10,11,12,13,16,17,4,5,7,14,15,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s3;s10s15;s11s15;s1;s3;s4;s4;s8;s9;s10;s11;s12;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.192102 0.000000 12.252075 6.464581 0.000000 5.766550 2.457103 6.613167 0.000000 4.251021 2.853002 8.082090 1.516120 0.000000 6.551677 1.264789 5.736132 1.547313 2.576628 0.000000 8.035063 2.406984 4.236486 2.607786 3.947515 1.499790 0.000000 3.686545 3.526032 8.848999 2.553177 1.419813 3.437883 4.775405 0.000000 3.763520 3.463353 8.902339 2.552364 1.413116 3.422047 4.793100 2.428386 0.000000 8.755373 3.711286 3.676471 3.006419 4.515411 2.574383 1.425455 5.360941 5.400687 0.000000 8.936766 2.829326 3.750126 3.904155 5.085291 2.509230 1.420450 5.825725 5.840139 2.442999 0.000000 2.385731 4.527026 10.220071 3.851906 2.463857 4.679594 6.090013 1.406289 2.815231 6.740927 7.062896 0.000000 2.499830 4.484276 10.274295 3.859689 2.468404 4.675388 6.111614 2.822364 1.413795 6.780863 7.081867 2.453246 0.000000 1.406111 4.934725 10.870664 4.364204 2.848161 5.190978 6.663832 2.442113 2.441812 7.356247 7.618629 1.417081 1.416216 0.000000 10.868944 5.080341 1.396666 5.275268 6.721845 4.341937 2.843081 7.501140 7.546265 2.442816 2.438855 8.859446 8.905602 9.491491 0.000000 10.155139 4.868200 2.378644 4.409321 5.918149 3.854736 2.461349 6.729365 6.779316 1.403090 2.820607 8.118138 8.167878 8.757239 1.419688 0.000000 10.317634 4.235765 2.494478 5.074435 6.372110 3.817906 2.466810 7.112650 7.142278 2.831821 1.406469 8.393916 8.426353 8.985147 1.420738 2.461776 0.000000 1.463631 6.976541 13.084679 6.639777 5.151207 7.389227 8.871600 4.892287 4.300315 9.609139 9.739419 3.724166 2.887621 2.451523 11.701300 11.004371 11.123794 0.000000 13.153021 7.127004 1.468041 7.685833 9.092660 6.610878 5.151029 9.826918 9.878695 4.895945 4.298874 11.159903 11.213194 11.799517 2.454796 3.727863 2.893578 13.966928 0.000000 6.225480 3.177796 6.452939 1.108093 2.167761 2.161293 2.813211 2.705742 3.412396 2.860213 4.155025 4.089056 4.599920 4.865159 5.184835 4.191011 5.173836 7.241313 7.605125 0.000000 6.264223 3.143692 6.507030 1.109030 2.169345 2.155600 2.842538 3.412449 2.716223 2.912145 4.180214 4.593065 4.105729 4.870322 5.234679 4.246803 5.211093 6.967692 7.657525 1.768857 0.000000 4.548630 3.710253 8.494201 2.759594 2.180983 3.501551 4.638963 1.096942 3.425905 5.142018 5.656752 2.163435 3.919252 3.431523 7.192146 6.432697 6.858558 5.851528 9.469149 2.510241 3.741201 0.000000 4.659430 3.603146 8.593878 2.759258 2.173892 3.474179 4.672034 3.426381 1.097065 5.216724 5.683528 3.912242 2.167953 3.430870 7.276640 6.526622 6.913723 4.951067 9.565415 3.746010 2.526131 4.338290 0.000000 8.351602 4.074928 4.531500 2.641942 4.126858 2.820453 2.193692 4.977349 5.020784 1.094670 3.443284 6.348322 6.390919 6.955928 3.426761 2.153274 3.926361 9.210781 5.847619 2.317909 2.375190 4.789232 4.870736 0.000000 8.639111 2.461310 4.663895 4.204596 5.128167 2.667562 2.160084 5.787971 5.784801 3.426245 1.095359 6.896821 6.900406 7.393814 3.440020 3.915692 2.180027 9.403666 4.975955 4.606220 4.617316 5.687842 5.682075 4.338582 0.000000 2.563156 5.308271 10.903248 4.739558 3.462177 5.501865 6.858946 2.187779 3.909354 7.501522 7.778668 1.094289 3.435516 2.166508 9.562698 8.844153 9.086343 4.023085 11.818618 4.808451 5.551247 2.512459 5.006301 7.117692 7.583501 0.000000 2.792616 5.219677 10.956734 4.724039 3.450098 5.467285 6.861071 3.916370 2.172287 7.531294 7.777670 3.453018 1.094169 2.193244 9.603007 8.889623 9.105909 2.586634 11.871571 5.540958 4.797632 5.013282 2.482028 7.152024 7.560540 4.347804 0.000000 10.814824 5.849846 2.555684 5.058946 6.570958 4.755777 3.461781 7.370184 7.429073 2.185312 3.914311 8.764868 8.822907 9.416069 2.166879 1.094027 3.442030 11.667186 4.021296 4.712035 4.772406 7.044535 7.155238 2.500722 5.009525 9.477454 9.536568 0.000000 11.047304 4.873027 2.787054 6.035650 7.252476 4.676650 3.451295 7.949738 7.976050 3.925756 2.167521 9.179033 9.208744 9.753435 2.195739 3.459617 1.093997 11.829119 2.590850 6.179698 6.213590 7.692806 7.741533 5.020334 2.507723 9.840511 9.856710 4.351292 0.000000 2.133195 6.626069 12.849266 6.623147 5.194917 7.176680 8.651881 5.111833 4.221789 9.500329 9.401890 4.083704 2.872599 2.770279 11.463647 10.872296 10.790479 1.107695 13.649471 7.353179 6.937446 6.109071 4.740488 9.207952 8.978908 4.509597 2.386115 11.600607 11.428054 0.000000 2.048130 7.923081 14.094832 7.638369 6.132347 8.377283 9.868717 5.717193 5.367316 10.620955 10.713351 4.433512 3.960909 3.329629 12.707354 12.019318 12.106131 1.100066 14.962621 8.182140 8.013102 6.596522 6.047996 10.219435 10.342259 4.492015 3.680393 12.683888 12.791768 1.804943 0.000000 2.134068 7.282315 13.128586 6.642706 5.208991 7.543364 8.981878 5.132024 4.227946 9.591599 9.945228 4.103256 2.873899 2.780890 11.767732 10.979435 11.296644 1.107961 14.083580 7.244358 6.808469 6.134457 4.744567 9.102397 9.707845 4.532239 2.373333 11.567847 12.060056 1.809157 1.804751 0.000000 13.050944 7.004706 2.133734 7.753971 9.100742 6.596683 5.200247 9.700819 9.971516 5.123197 4.223216 11.009059 11.257653 11.731092 2.776895 4.094036 2.879415 13.931416 1.106683 7.627126 7.882574 9.264637 9.764970 6.115709 4.770944 11.589940 11.970936 4.515433 2.388714 13.616955 14.888537 14.129097 0.000000 13.113264 7.007779 2.134323 7.770689 9.127920 6.606707 5.209757 9.956258 9.780973 5.133790 4.229123 11.246691 11.097293 11.772518 2.782178 4.102660 2.882510 13.833393 1.106742 7.846803 7.689868 9.706710 9.383360 6.127455 4.775024 11.962275 11.676461 4.523789 2.385380 13.437441 14.841950 13.949716 1.810727 0.000000 14.152973 8.183537 2.049056 8.601197 10.042059 7.607722 6.125737 10.778834 10.837414 5.710905 5.362601 12.132019 12.191933 12.787870 3.326052 4.427118 3.964067 14.973175 1.099437 8.460807 8.517281 10.393385 10.502222 6.580261 6.070920 12.784623 12.848304 4.478061 3.685054 14.677357 15.976087 15.057296 1.805078 1.804920 0.000000 1.7813402 0.1086912 0.1071430 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8647 LenP2D= 27807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.58D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.521095083827 -843.626310582750 -0.105215498923 -843.711886029302 -0.085575446552 -840.873804151189 2.838081878112 -843.529903771554 -2.656099620365 -843.815558149722 -0.285654378168 -843.830777706058 -0.015219556336 -843.832416643599 -0.001638937541 -843.832970730470 -0.000554086871 -843.832993938202 -0.000023207732 -843.833017464795 -0.000023526592 -843.833015516964 0.000001947831 -843.833018094545 -0.000002577582 -843.833018121637 -0.000000027092 -843.833018160414 -0.000000038777 -843.833018167252 -0.000000006838 -843.833018167413 -0.000000000161 -843.833018167417 -0.000000000004 -843.833018167 18 8.409675754697e+02 -4.530308143832e+03 1.564623240761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20329163e+00 2.22813030e-01 7.17419593e-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 8 8 8 6 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 -0.025615790 -0.002052727 -0.026341152 -0.010962705 -0.026612641 -0.004798400 0.015370982 0.028329028 0.005233329 -0.000993649 0.000353389 0.000246399 0.037372018 0.007213389 0.004666655 -0.017806408 0.006747867 0.000638699 -0.011002367 0.005112760 0.000276992 -0.012460963 -0.001606411 -0.009244572 -0.007306592 -0.002174074 0.004177809 0.015644002 0.013261225 0.002677452 0.011027179 -0.009270007 -0.001066071 -0.004075127 0.001636348 -0.018650493 0.011032005 -0.000235225 0.019556816 0.008869719 -0.000006609 0.012534022 -0.000529615 -0.010627040 -0.001811810 -0.001034202 0.018418067 0.002980901 -0.015653198 -0.020628530 -0.003912786 -0.018291264 -0.005142511 0.004066047 0.021387030 -0.005536340 -0.000042649 0.004868708 0.005783107 -0.002872143 0.004879691 0.004731518 0.004564078 0.003814705 0.001319495 -0.004601919 0.004221080 0.000118228 0.004858679 -0.005528019 0.002374618 0.000158050 -0.007127594 -0.002141426 -0.000635493 -0.005556677 -0.000802735 -0.003484838 -0.006823015 -0.001886444 0.001886770 0.004970912 0.003551950 0.000768036 0.006571150 -0.001324474 0.000037077 0.005164283 -0.003808231 0.006845871 -0.004144509 -0.000243889 -0.005228769 0.003266258 0.003841066 0.008078005 -0.003287106 -0.006520540 -0.004901866 -0.003537508 -0.007661645 0.002322348 0.003276585 0.005489444 0.001018928 0.037372018 0.009873530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.853625929398 -843.853695183443 -0.000069254045 -843.853695122129 0.000000061314 -843.853817780314 -0.000122658185 -843.853817239344 0.000000540971 -843.853818218921 -0.000000979577 -843.853818223771 -0.000000004850 -843.853818258527 -0.000000034755 -843.853818259069 -0.000000000542 -843.853818259202 -0.000000000133 -843.853818259224 -0.000000000023 -843.853818259 11 8.396692594508e+02 -4.479299627168e+03 1.539953482620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94528 0.90192 1.00691 1.28869 1.13285 0.21551 0.45825 0.32844 1.13254 0.85914 0.97665 0.86695 1.30871 1.09788 0.95712 0.41520 0.24555 0.34932 1.13233 0.85935 0.94648 0.89988 0.98322 1.14679 1.29835 0.18085 0.33763 0.47370 1.17421 0.81405 0.71781 0.75494 0.87974 0.89306 0.92730 0.12267 0.18141 0.25180 1.17436 0.81398 0.75029 0.39842 0.88106 0.79838 0.91130 -0.15471 0.15263 -0.25095 1.17466 0.81373 0.78979 0.37069 0.91740 0.86704 0.66458 0.03849 0.06021 0.18920 1.17434 0.81390 0.74997 0.46830 0.89872 0.91026 0.80375 -0.09004 -0.26559 0.23314 1.17440 0.81404 0.75306 0.54415 0.91335 0.77126 0.92357 0.09337 0.25332 0.13408 1.17440 0.81400 0.75132 0.56092 0.90866 0.77000 0.92925 0.09386 0.23476 0.15742 1.17439 0.81399 0.75297 0.56674 0.93020 0.93219 0.74574 0.03451 0.11855 0.24281 1.17441 0.81396 0.75414 0.57906 0.92050 0.95377 0.72471 0.07332 0.15306 0.20947 1.17435 0.81410 0.74922 0.54379 0.91530 0.79172 0.92031 0.07356 0.23627 0.14063 1.17431 0.81412 0.74552 0.52837 0.91510 0.81124 0.91109 0.07090 0.28005 0.11103 1.17448 0.81403 0.77589 0.32618 0.75916 0.81029 0.95617 -0.03087 0.18339 -0.08730 1.17450 0.81400 0.78068 0.31682 0.76649 0.95901 0.79259 -0.04337 -0.08902 0.19424 1.17433 0.81407 0.74733 0.55668 0.91956 0.92413 0.78721 0.06566 0.14421 0.24444 1.17431 0.81410 0.74532 0.53947 0.92859 0.90967 0.80130 0.05645 0.10396 0.28230 1.17435 0.81432 0.74811 0.68569 0.88306 0.94564 0.80623 0.18161 0.18081 0.11902 1.17435 0.81431 0.74894 0.68971 0.85347 0.81659 0.96479 0.16390 0.12528 0.18551 0.50828 0.25269 0.50753 0.25209 0.51667 0.25487 0.51675 0.25820 0.51849 0.23100 0.50914 0.21379 0.51198 0.24163 0.51607 0.24790 0.51115 0.23514 0.51490 0.23993 0.51165 0.26662 0.51329 0.24363 0.51196 0.27027 0.51131 0.26201 0.51134 0.26234 0.51258 0.23851 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 O O O C 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 -0.269543 -0.209058 -0.258575 -0.716992 0.525243 0.114219 0.303256 -0.374593 -0.394586 -0.312094 -0.356407 -0.359243 -0.361731 0.318581 0.334058 -0.377634 -0.355484 -0.538839 -0.536857 0.239030 0.240379 0.228455 0.225045 0.250508 0.277069 0.246390 0.236038 0.253716 0.245166 0.221732 0.243076 0.217768 0.226680 0.226314 0.248912 0.00000 1.20113606e+00 2.34992035e-01 6.28172510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0530 0.5973 1.5967 3.4967 -75.6321 -111.5925 -107.7196 -7.5554 -12.2161 -1.3650 22.6827 -13.2778 -9.4049 -7.5554 -12.2161 -1.3650 96.6730 8.0597 -13.5889 29.3759 -110.9979 58.1936 -27.2142 2.3595 -2.5094 12.6462 -9126.9494 -569.7591 -400.8343 -265.9330 -477.2328 33.5357 11.7749 71.9134 -1.7174 -2006.6456 -1991.8142 -177.6161 -34.4852 19.0516 -0.5250 0 -843.8538183 9.048E-9 3.987E-5 16.8640152,-9.8716886,-6.9923266,-5.6172632,-9.0823566,-1.0148483 C01 [X(C16H16O3)] 1.2011361 0.234992 0.6281725 @ -0.000035925 -0.000086157 0.000063505 0.000046819 0.000108611 -0.000002513 0.000042287 -0.000078567 -0.000038296 -0.000107799 -0.000109750 0.000109567 0.000019530 0.000048104 -0.000092438 -0.000027988 -0.000078232 -0.000043642 0.000046019 0.000045712 0.000031709 0.000007614 0.000015564 0.000030906 -0.000057274 -0.000054623 0.000036792 -0.000005531 0.000001196 -0.000019346 0.000063917 -0.000032417 0.000022100 -0.000018619 0.000002748 0.000022305 0.000055442 0.000004999 0.000030647 0.000082062 0.000067663 -0.000067390 -0.000061173 0.000028583 0.000021157 -0.000045416 -0.000003793 -0.000000710 -0.000023782 -0.000006762 -0.000005542 0.000022385 0.000052514 -0.000055875 -0.000053071 0.000066086 0.000024933 0.000028115 -0.000016863 -0.000038008 0.000003913 0.000036100 -0.000029511 0.000005670 0.000000143 0.000017212 0.000012770 0.000009656 -0.000017779 0.000002475 -0.000020179 -0.000003172 -0.000034521 0.000017664 -0.000000286 -0.000002668 -0.000005173 0.000013021 0.000004376 0.000003110 -0.000026272 0.000030430 -0.000019612 -0.000008097 0.000008379 0.000022678 0.000008859 -0.000018072 0.000003250 -0.000007012 0.000003169 0.000006065 0.000019833 -0.000005020 -0.000013894 -0.000002932 0.000011167 0.000002233 0.000009622 0.000005807 0.000001300 -0.000006934 -0.000005486 -0.000017956 0.000003588 240.16939999999988 AuxInfo=1/0/N:18,19,8,9,10,11,12,13,16,17,4,5,7,14,15,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s3;s10s15;s11s15;s1;s3;s4;s4;s8;s9;s10;s11;s12;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000067120 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,8,9,10,11,12,13,16,17,4,5,7,14,15,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s3;s10s15;s11s15;s1;s3;s4;s4;s8;s9;s10;s11;s12;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12892.inp" -scrdir="/scratch/" chk=000067120-Freq.chk nprocshared=8 mem=31GB #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 000067120 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 16 16 16 12 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 15.9949146 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000047 0.077696 0.029217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.055365e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.8231018453 222 520 222 68 68 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 35 35 35 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 0 240.16939999999988 AuxInfo=1/0/N:18,19,8,9,10,11,12,13,16,17,4,5,7,14,15,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s3;s10s15;s11s15;s1;s3;s4;s4;s8;s9;s10;s11;s12;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.192102 0.000000 12.252075 6.464581 0.000000 5.766549 2.457103 6.613167 0.000000 4.251021 2.853002 8.082090 1.516120 0.000000 6.551677 1.264789 5.736132 1.547312 2.576628 0.000000 8.035062 2.406984 4.236486 2.607786 3.947514 1.499790 0.000000 3.686545 3.526033 8.849000 2.553177 1.419814 3.437883 4.775405 0.000000 3.763519 3.463353 8.902338 2.552364 1.413115 3.422047 4.793100 2.428386 0.000000 8.755373 3.711285 3.676470 3.006419 4.515411 2.574382 1.425455 5.360941 5.400687 0.000000 8.936765 2.829326 3.750126 3.904155 5.085291 2.509231 1.420450 5.825726 5.840139 2.442999 0.000000 2.385731 4.527025 10.220070 3.851906 2.463856 4.679593 6.090012 1.406288 2.815230 6.740926 7.062896 0.000000 2.499830 4.484276 10.274294 3.859689 2.468404 4.675388 6.111613 2.822365 1.413794 6.780863 7.081866 2.453246 0.000000 1.406111 4.934724 10.870663 4.364204 2.848160 5.190977 6.663831 2.442112 2.441812 7.356247 7.618628 1.417080 1.416216 0.000000 10.868944 5.080342 1.396665 5.275268 6.721846 4.341937 2.843082 7.501141 7.546265 2.442817 2.438856 8.859446 8.905602 9.491491 0.000000 10.155139 4.868200 2.378643 4.409322 5.918149 3.854736 2.461350 6.729365 6.779316 1.403090 2.820607 8.118138 8.167878 8.757239 1.419688 0.000000 10.317634 4.235765 2.494477 5.074436 6.372111 3.817907 2.466810 7.112650 7.142279 2.831821 1.406469 8.393916 8.426353 8.985146 1.420738 2.461776 0.000000 1.463630 6.976541 13.084678 6.639777 5.151207 7.389227 8.871599 4.892287 4.300314 9.609139 9.739418 3.724165 2.887621 2.451523 11.701300 11.004371 11.123794 0.000000 13.153021 7.127004 1.468041 7.685833 9.092660 6.610878 5.151029 9.826918 9.878695 4.895945 4.298874 11.159902 11.213193 11.799516 2.454795 3.727863 2.893577 13.966928 0.000000 6.225480 3.177796 6.452938 1.108093 2.167762 2.161292 2.813211 2.705742 3.412396 2.860213 4.155025 4.089056 4.599920 4.865159 5.184834 4.191011 5.173835 7.241313 7.605124 0.000000 6.264222 3.143692 6.507030 1.109030 2.169345 2.155600 2.842538 3.412449 2.716223 2.912145 4.180214 4.593065 4.105728 4.870322 5.234680 4.246804 5.211094 6.967692 7.657526 1.768856 0.000000 4.548630 3.710252 8.494201 2.759593 2.180983 3.501551 4.638962 1.096941 3.425905 5.142017 5.656752 2.163435 3.919252 3.431522 7.192146 6.432697 6.858558 5.851528 9.469148 2.510241 3.741201 0.000000 4.659429 3.603147 8.593879 2.759259 2.173892 3.474180 4.672034 3.426382 1.097065 5.216724 5.683529 3.912242 2.167953 3.430869 7.276641 6.526623 6.913724 4.951067 9.565416 3.746010 2.526131 4.338290 0.000000 8.351602 4.074928 4.531500 2.641942 4.126859 2.820453 2.193692 4.977349 5.020784 1.094670 3.443284 6.348322 6.390918 6.955928 3.426761 2.153274 3.926362 9.210781 5.847619 2.317909 2.375190 4.789232 4.870736 0.000000 8.639111 2.461310 4.663894 4.204596 5.128167 2.667562 2.160083 5.787971 5.784802 3.426245 1.095358 6.896821 6.900406 7.393813 3.440020 3.915692 2.180026 9.403667 4.975954 4.606220 4.617316 5.687842 5.682076 4.338582 0.000000 2.563156 5.308271 10.903248 4.739558 3.462177 5.501865 6.858946 2.187779 3.909354 7.501522 7.778668 1.094290 3.435516 2.166508 9.562698 8.844153 9.086343 4.023085 11.818618 4.808451 5.551247 2.512459 5.006301 7.117693 7.583501 0.000000 2.792615 5.219677 10.956734 4.724040 3.450098 5.467285 6.861070 3.916371 2.172287 7.531294 7.777670 3.453018 1.094169 2.193244 9.603008 8.889624 9.105909 2.586634 11.871571 5.540958 4.797632 5.013282 2.482028 7.152024 7.560541 4.347804 0.000000 10.814823 5.849846 2.555684 5.058945 6.570958 4.755777 3.461781 7.370184 7.429073 2.185313 3.914311 8.764867 8.822906 9.416068 2.166880 1.094027 3.442031 11.667186 4.021297 4.712035 4.772406 7.044534 7.155239 2.500722 5.009525 9.477454 9.536568 0.000000 11.047303 4.873027 2.787054 6.035651 7.252476 4.676651 3.451295 7.949738 7.976051 3.925756 2.167521 9.179033 9.208743 9.753434 2.195738 3.459617 1.093997 11.829119 2.590850 6.179698 6.213591 7.692805 7.741533 5.020335 2.507722 9.840511 9.856711 4.351293 0.000000 2.133195 6.626069 12.849266 6.623148 5.194917 7.176681 8.651881 5.111834 4.221789 9.500330 9.401890 4.083704 2.872600 2.770280 11.463648 10.872296 10.790480 1.107695 13.649471 7.353180 6.937446 6.109071 4.740488 9.207953 8.978908 4.509598 2.386115 11.600607 11.428054 0.000000 2.048130 7.923081 14.094832 7.638370 6.132347 8.377283 9.868717 5.717193 5.367316 10.620955 10.713352 4.433512 3.960910 3.329629 12.707355 12.019318 12.106132 1.100066 14.962621 8.182141 8.013102 6.596522 6.047996 10.219435 10.342259 4.492015 3.680393 12.683888 12.791768 1.804943 0.000000 2.134067 7.282315 13.128586 6.642706 5.208991 7.543364 8.981877 5.132024 4.227945 9.591599 9.945228 4.103255 2.873899 2.780890 11.767732 10.979435 11.296645 1.107961 14.083580 7.244358 6.808469 6.134457 4.744567 9.102397 9.707845 4.532239 2.373333 11.567846 12.060056 1.809157 1.804752 0.000000 13.050944 7.004707 2.133735 7.753972 9.100743 6.596683 5.200248 9.700820 9.971516 5.123198 4.223217 11.009059 11.257653 11.731092 2.776895 4.094036 2.879416 13.931416 1.106683 7.627126 7.882575 9.264637 9.764971 6.115710 4.770944 11.589940 11.970936 4.515434 2.388714 13.616956 14.888538 14.129097 0.000000 13.113263 7.007779 2.134323 7.770688 9.127920 6.606707 5.209757 9.956258 9.780973 5.133790 4.229123 11.246690 11.097293 11.772517 2.782177 4.102659 2.882509 13.833393 1.106742 7.846802 7.689868 9.706709 9.383360 6.127455 4.775024 11.962274 11.676461 4.523789 2.385380 13.437442 14.841950 13.949716 1.810727 0.000000 14.152973 8.183537 2.049056 8.601197 10.042059 7.607722 6.125737 10.778834 10.837414 5.710905 5.362601 12.132018 12.191933 12.787870 3.326052 4.427117 3.964067 14.973175 1.099437 8.460807 8.517281 10.393385 10.502222 6.580261 6.070919 12.784623 12.848304 4.478062 3.685054 14.677357 15.976087 15.057296 1.805078 1.804920 0.000000 C16H16O3 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 0 240.16939999999988 AuxInfo=1/0/N:18,19,8,9,10,11,12,13,16,17,4,5,7,14,15,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s3;s10s15;s11s15;s1;s3;s4;s4;s8;s9;s10;s11;s12;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7813404 0.1086912 0.1071430 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= 10731 NPrTT= 55062 LenC2= 8647 LenP2D= 27807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.58D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.560975483825 -843.657269739253 -0.096294255427 -843.730327862344 -0.073058123092 -843.174635648607 0.555692213738 -843.805941566377 -0.631305917771 -843.852750157724 -0.046808591347 -843.853456181373 -0.000706023648 -843.853688617520 -0.000232436147 -843.853725585836 -0.000036968316 -843.853728162719 -0.000002576883 -843.853805346480 -0.000077183761 -843.853805252440 0.000000094041 -843.853805566879 -0.000000314439 -843.853805623754 -0.000000056875 -843.853805646345 -0.000000022591 -843.853805647238 -0.000000000892 -843.853805647265 -0.000000000027 -843.853805647289 -0.000000000024 -843.853805647 18 8.396693441838e+02 -4.479299945004e+03 1.539953693327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082501. IVT= 169948 IEndB= 169948 NGot= 4160749568 MDV= 3854211740 LenX= 3854211740 LenY= 3854162015 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923044. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 6.73D+02 1.80D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.41D+02 3.02D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 8.61D-01 7.53D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 5.78D-04 2.47D-03. 76 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 7.00D-08 2.32D-05. 11 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 4.10D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.28D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 510 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.527 -15.198 137.796 -0.171 0.571 125.876 522.381 -61.858 283.575 -14.105 5.852 243.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577.800S Fri Jun 2 04:09:03 2017 -18.80832 -18.78441 -18.74472 -9.98292 -9.98150 -9.96219 -9.95523 -9.94504 -9.92260 -9.91912 -9.91761 -9.91731 -9.91571 -9.90749 -9.90386 -9.89897 -9.89859 -9.89767 -9.89398 -0.98412 -0.95945 -0.94034 -0.78872 -0.77019 -0.71400 -0.69991 -0.69098 -0.67143 -0.65740 -0.64508 -0.61205 -0.56286 -0.56112 -0.54581 -0.52091 -0.49901 -0.48484 -0.47074 -0.44465 -0.43047 -0.42554 -0.42517 -0.41552 -0.40640 -0.40579 -0.39125 -0.38765 -0.38668 -0.38001 -0.36857 -0.36555 -0.35955 -0.34677 -0.34241 -0.32699 -0.31912 -0.31779 -0.30995 -0.29976 -0.29044 -0.28196 -0.27151 -0.26349 -0.24114 -0.21816 -0.20725 -0.19656 -0.18125 -0.08649 -0.04950 -0.03003 -0.01785 0.00121 0.03183 0.05012 0.08023 0.08237 0.08959 0.09843 0.10124 0.10451 0.11379 0.12612 0.13860 0.14650 0.14970 0.15476 0.15795 0.15848 0.16315 0.16504 0.17352 0.17420 0.17473 0.18312 0.18744 0.20021 0.20209 0.21759 0.21957 0.22070 0.22337 0.23730 0.25931 0.26418 0.26977 0.27252 0.28941 0.29099 0.29883 0.30054 0.30299 0.30510 0.31334 0.31870 0.32495 0.32879 0.33247 0.35150 0.35478 0.35768 0.36291 0.37035 0.37699 0.37977 0.38351 0.39432 0.39793 0.40324 0.40662 0.41482 0.41699 0.42238 0.42681 0.42893 0.43718 0.44541 0.45243 0.46473 0.47232 0.48969 0.49859 0.50384 0.51418 0.52755 0.54775 0.56509 0.57996 0.59871 0.60481 0.62128 0.62998 0.64078 0.65427 0.65682 0.67355 0.70523 0.73163 0.74707 0.75883 0.76674 0.77253 0.79337 0.79720 0.81905 0.84983 0.85510 0.86256 0.87178 0.90161 0.91839 0.93165 0.94208 0.95299 0.97588 0.98108 0.99780 1.01344 1.03540 1.03920 1.04753 1.05187 1.06347 1.06533 1.08011 1.09289 1.11017 1.11242 1.14275 1.15997 1.17197 1.18726 1.22460 1.29076 1.30543 1.34310 1.35154 1.41277 1.46773 1.48575 1.69181 1.76553 1.79325 22.26220 22.37302 22.49921 22.50234 22.51784 22.54347 22.56181 22.58051 22.58348 22.63190 22.67997 22.68775 22.71298 22.71960 22.77306 22.79511 41.54114 41.55771 41.56680 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 O O O C 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 -0.269549 -0.209052 -0.258568 -0.716965 0.525315 0.114157 0.303241 -0.374673 -0.394588 -0.312039 -0.356374 -0.359165 -0.361802 0.318623 0.334042 -0.377641 -0.355445 -0.538834 -0.536886 0.239036 0.240373 0.228477 0.225022 0.250487 0.277053 0.246362 0.236036 0.253713 0.245150 0.221730 0.243074 0.217762 0.226690 0.226320 0.248917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.269549 -0.209052 -0.258568 -0.237556 0.525315 0.114157 0.303241 -0.146196 -0.169566 -0.061551 -0.079320 -0.112803 -0.125765 0.318623 0.334042 -0.123928 -0.110295 0.143732 0.165041 0.00000 1.19314164e+00 -1.92193240e-01 -6.57195877e-01 3.17527481e+02 -1.51984159e+01 1.37795725e+02 -1.71247222e-01 5.71179016e-01 1.25876090e+02 -19.3378 -9.3048 -2.9888 -0.0007 -0.0002 0.0005 5.7495 19.2405 35.7421 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.2399 18.5644 35.7231 55.2376 78.1458 91.1704 123.2705 132.3731 163.1363 201.5432 217.8920 222.6952 242.7268 290.8677 302.3808 325.7728 355.5287 376.8698 412.8124 414.4132 439.4541 484.6263 497.4767 511.3695 523.7515 566.9313 584.6008 627.4979 634.4274 700.8544 715.8378 734.2233 763.8944 790.6372 812.7825 821.0095 824.2101 834.6504 853.1934 923.3357 935.1610 959.2214 968.7213 975.6573 982.6017 988.7080 990.1989 1003.8067 1005.9126 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1.1372 1.0504 1.0509 1.0694 1.0729 2.4358 2.5685 7.6264 7.0781 7.5935 6.8037 6.6135 1.0331 1.0327 1.0601 1.0983 1.1037 1.1043 1.0912 1.0973 1.0896 1.1000 1.0882 1.0878 1.0937 1.0957 1.0953 1.0966 0.0009 0.0011 0.0039 0.0070 0.0159 0.0181 0.0502 0.0455 0.0673 0.0793 0.0571 0.0423 0.0433 0.1833 0.2540 0.1491 0.4337 0.5358 0.2934 0.2989 0.4909 0.4649 0.5951 0.4334 0.7634 0.4718 1.1061 1.6497 1.6296 1.1629 1.3106 1.1459 1.4668 1.2688 0.6873 0.8402 0.5041 0.6634 1.0592 1.0521 0.7264 0.7381 0.7879 3.0491 4.7663 0.8331 3.6847 1.5326 1.4385 0.9940 0.9168 0.9215 0.9724 1.0596 1.0584 0.9089 1.0221 1.0041 1.4677 2.1956 3.8531 3.2054 1.8821 1.4611 1.3041 5.8191 6.0346 3.9715 4.5810 1.4877 1.4232 1.3973 1.3316 1.3350 1.3657 1.3735 3.2246 3.4327 10.9945 10.5342 11.3198 10.5534 10.3404 5.3203 5.3607 5.5142 5.9181 6.0211 6.0921 6.2616 6.3033 6.2693 6.3559 6.3388 6.3437 6.4401 6.4684 6.4697 6.4982 0.7077 1.0420 0.9345 3.5357 0.0040 3.1330 3.1421 7.5607 3.2879 5.0763 2.4435 1.6901 1.4818 1.6646 3.2026 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