Gaussian 09 GINC-KIMIK2068 CBGUSER 000181545 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 333.14806099999976 0 1 AuxInfo=1/0/N:23,24,21,22,16,17,12,13,18,19,14,15,10,9,20,11,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,24.4/rA:42P4OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;;s9;s2;s9;s9;s11s12;s11s13;s10;s10;s16;s17;s8s18s19;s3;s4;s21;s22;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1520.inp" -scrdir="/scratch/" chk=000181545.chk nprocshared=4 mem=3GB #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 000181545 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 31 16 16 16 16 16 16 14 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 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 4 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 2 3 4 5 11 21 22 8 8 20 10 12 13 16 17 14 15 14 25 15 26 27 28 18 29 19 30 20 31 20 32 23 33 34 24 35 36 37 38 39 40 41 42 1.6752 1.6173 1.6414 1.4662 1.3787 1.4727 1.4552 1.2211 1.2208 1.4764 1.4769 1.4051 1.4066 1.4071 1.4072 1.4024 1.4063 1.3945 1.0919 1.3919 1.0911 1.0969 1.0885 1.3928 1.0911 1.3927 1.0904 1.4044 1.0959 1.4044 1.0957 1.5146 1.1077 1.1072 1.5165 1.1102 1.1075 1.0957 1.0988 1.1007 1.098 1.0996 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 1 6 6 7 10 10 12 9 9 16 2 2 14 9 9 14 9 9 15 11 11 12 11 11 13 10 10 18 10 10 19 16 16 20 17 17 20 8 8 18 3 3 3 23 23 33 4 4 4 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 1 1 1 1 1 1 2 3 4 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 5 4 5 5 11 21 22 7 20 20 12 13 13 16 17 17 14 15 15 14 25 25 15 26 26 12 27 27 13 28 28 18 29 29 19 30 30 20 31 31 20 32 32 18 19 19 23 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 98.3439 99.849 117.309 102.3552 117.6351 117.9712 120.0787 116.4594 117.3434 124.6519 117.6507 117.6973 120.133 120.0587 119.8078 120.0713 120.0846 119.8441 123.8089 114.1076 121.9771 120.7777 119.8829 119.3391 120.381 119.8919 119.7255 118.3329 121.5761 120.0895 118.7231 119.5464 121.7261 120.2938 119.8263 119.877 120.2876 119.8473 119.8627 119.24 121.0248 119.7352 119.2476 121.0423 119.71 119.4791 119.4343 121.0866 102.8556 107.943 109.5048 112.5326 112.5101 111.0578 111.2984 100.5011 109.9577 112.1176 112.701 109.6073 111.6347 111.4424 110.9052 108.2785 108.0985 106.2633 110.9759 111.6015 112.8981 107.0145 106.515 107.5112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 6 6 7 7 12 12 13 13 10 10 13 13 10 10 12 12 9 9 17 17 9 9 16 16 2 2 15 15 2 2 14 14 9 9 25 25 9 9 26 26 10 10 29 29 10 10 30 30 16 16 31 31 17 17 32 32 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 2 2 2 3 3 3 4 4 4 11 11 21 21 21 22 22 22 20 20 20 20 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 11 11 11 21 21 21 22 22 22 14 15 23 33 34 24 35 36 18 19 18 19 16 17 16 17 14 25 14 25 15 26 15 26 18 29 18 29 19 30 19 30 12 27 12 27 13 28 13 28 11 27 11 27 11 28 11 28 20 31 20 31 20 32 20 32 8 19 8 19 8 18 8 18 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 166.0428 -89.7779 38.9336 53.6386 -48.4315 -179.4773 113.3029 -145.814 -14.9725 -42.9244 140.767 172.3691 -68.4836 52.5388 -74.4973 166.6045 51.1113 -179.7618 0.2252 0.2317 -179.7813 -53.5072 126.5127 126.2429 -53.7372 179.9713 -0.2496 0.2206 179.9997 -179.9681 -0.4403 -0.2172 179.3106 -179.9426 -0.5548 0.0375 179.4254 -179.9555 -0.5028 0.0643 179.5171 -175.8958 3.6607 0.1316 179.6881 176.2546 -2.9936 -0.1296 -179.3778 -0.1758 -179.7391 -179.9561 0.4806 0.1704 179.4014 -179.3582 -0.1272 -0.0964 179.8192 -179.4839 0.4317 -0.1042 179.8218 -179.5569 0.3691 -179.9573 0.0559 0.126 -179.8608 -179.9423 0.0444 0.1307 -179.8826 174.5456 -64.2381 53.9323 58.6464 179.8627 -61.9669 -67.7253 53.491 171.6614 -159.0733 -39.8078 81.4272 -47.3827 71.8828 -166.8822 76.8573 -163.8772 -42.6422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86462 LenC2= 13259 LenP2D= 40802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.84D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00377 0.00432 0.00680 0.00716 0.00726 0.00966 0.01633 0.01719 0.01764 0.01822 0.02016 0.02034 0.02058 0.02061 0.02071 0.02081 0.02094 0.02102 0.02107 0.02121 0.02125 0.02129 0.02160 0.02198 0.02400 0.02910 0.03115 0.05249 0.05530 0.05573 0.05612 0.05661 0.05741 0.05792 0.05834 0.09751 0.11030 0.11738 0.12605 0.13298 0.13368 0.13875 0.15155 0.15771 0.15866 0.15926 0.15990 0.15994 0.15998 0.15999 0.16000 0.16004 0.16011 0.16035 0.16047 0.16126 0.16193 0.19459 0.21319 0.21504 0.21866 0.22003 0.22105 0.22180 0.22902 0.23097 0.23997 0.24795 0.24989 0.25000 0.25003 0.25037 0.25808 0.26214 0.26611 0.30427 0.30936 0.31138 0.32674 0.32862 0.32894 0.32933 0.33596 0.33658 0.33761 0.33850 0.34014 0.34071 0.34148 0.34165 0.34176 0.34531 0.34656 0.34699 0.34773 0.34895 0.35023 0.35528 0.36535 0.37735 0.38759 0.41127 0.41413 0.41737 0.42071 0.42601 0.44700 0.44722 0.45052 0.45299 0.45667 0.45840 0.46827 0.47096 0.48100 0.52513 0.69898 0.93990 0.94966 RFO step: Lambda=-9.17112151D-08. 1 2 3 0.00206620 0.00000313 0.00000000 0.00000161 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.31780 3.20763 3.26556 2.99404 2.67608 2.84331 2.83814 2.44379 2.44341 2.79426 2.81020 2.68897 2.69081 2.69411 2.69420 2.67429 2.66896 2.66190 2.07004 2.65853 2.06963 2.06905 2.06681 2.65525 2.06844 2.65529 2.06867 2.66956 2.06559 2.66947 2.06559 2.87941 2.08726 2.08865 2.88819 2.08305 2.08900 2.08990 2.08390 2.08388 2.09064 2.08521 2.08672 1.71987 1.78471 2.05304 1.82778 2.01352 2.02329 2.15437 2.10802 2.07334 2.16253 2.06031 2.06035 2.11347 2.11247 2.05723 2.11143 2.11139 2.06036 2.14279 2.02934 2.10978 2.12425 2.09097 2.06764 2.11656 2.09283 2.07333 2.07437 2.09855 2.11026 2.08416 2.07998 2.11896 2.11874 2.08730 2.07658 2.11887 2.08777 2.07602 2.07364 2.12563 2.08385 2.07351 2.12624 2.08338 2.08111 2.08083 2.12125 1.84111 1.88692 1.89240 1.96158 1.96244 1.91533 1.93623 1.79662 1.90546 1.95505 1.94992 1.91430 1.91294 1.93408 1.93165 1.89512 1.89414 1.89504 1.91296 1.93376 1.94402 1.89005 1.88431 1.89727 2.96927 -1.44300 0.79490 0.98770 -0.84760 -3.09337 2.14653 -2.34995 -0.11007 -0.68596 2.50956 3.08196 -1.09931 0.97620 -1.58254 2.60656 0.57374 -3.13580 0.00565 0.00593 -3.13580 -0.53318 2.60814 2.60436 -0.53750 3.13860 -0.03126 0.00093 3.11425 3.13995 -0.03453 -0.00556 3.10314 3.13962 -0.03828 -0.00170 3.10358 -3.14127 -0.03512 0.00006 3.10621 -3.08896 0.05049 -0.00371 3.13575 3.08799 -0.03955 -0.00078 -3.12832 0.00361 -3.13583 -3.11007 0.03367 0.00552 3.13273 -3.10354 0.02367 0.00171 3.13170 -3.10379 0.02620 0.00152 3.13184 -3.10487 0.02546 3.14138 -0.00007 0.01111 -3.13034 3.14021 -0.00152 0.00961 -3.13213 3.13327 -1.05865 1.04474 1.08104 -3.11088 -1.00749 -1.09062 1.00065 3.10403 -3.03388 -0.94909 1.16521 -1.03699 1.04780 -3.12108 1.11874 -3.07966 -0.96535 0.00006 0.00006 0.00000 -0.00015 0.00000 0.00005 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00003 -0.00005 -0.00005 0.00009 -0.00003 0.00001 -0.00004 0.00004 -0.00002 0.00003 0.00001 0.00015 -0.00015 0.00011 -0.00012 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00008 -0.00001 0.00001 0.00005 0.00001 0.00002 0.00125 0.00124 0.00134 -0.00082 -0.00090 -0.00093 0.00005 0.00001 0.00000 -0.00090 -0.00102 0.00052 0.00056 0.00057 0.00091 0.00069 0.00067 -0.00007 -0.00004 -0.00005 -0.00002 -0.00015 -0.00046 -0.00012 -0.00042 -0.00005 -0.00002 -0.00009 -0.00006 0.00006 0.00003 0.00009 0.00007 -0.00016 -0.00013 0.00013 0.00016 0.00014 0.00007 -0.00015 -0.00023 -0.00018 -0.00017 -0.00005 -0.00004 0.00018 0.00007 0.00006 -0.00004 0.00006 0.00006 0.00004 0.00003 -0.00008 0.00002 -0.00005 0.00005 -0.00006 -0.00004 -0.00009 -0.00007 0.00010 -0.00004 0.00017 0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00006 -0.00002 0.00008 0.00012 0.00009 0.00008 0.00009 0.00007 0.00006 0.00006 0.00001 0.00001 0.00001 -0.00044 -0.00043 -0.00040 -0.00018 -0.00017 -0.00015 -0.00017 -0.00016 -0.00014 0.00022 0.00019 0.00007 -0.00024 0.00013 0.00010 0.00002 -0.00001 -0.00001 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00005 0.00002 0.00001 0.00005 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00002 0.00004 0.00006 0.00018 -0.00013 -0.00011 -0.00008 0.00009 -0.00032 0.00002 0.00009 0.00010 -0.00005 -0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00006 -0.00002 -0.00027 0.00025 0.00002 -0.00006 0.00001 0.00005 -0.00001 0.00004 -0.00003 0.00002 -0.00006 0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00006 -0.00007 0.00001 -0.00008 0.00007 0.00001 -0.00008 0.00007 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00008 0.00003 0.00001 0.00001 0.00031 -0.00017 -0.00005 0.00001 -0.00012 0.00002 -0.00005 0.00005 -0.00004 0.00002 0.00001 0.00002 -0.00024 0.00025 0.00004 0.00008 -0.00017 0.00004 0.00155 0.00150 0.00167 -0.00156 -0.00175 -0.00173 -0.00014 -0.00005 -0.00018 -0.00286 -0.00280 0.00083 0.00087 0.00085 0.00201 0.00195 0.00203 0.00001 0.00007 0.00002 0.00009 0.00015 -0.00009 0.00007 -0.00017 -0.00022 -0.00013 -0.00014 -0.00006 0.00018 0.00025 0.00010 0.00017 -0.00008 0.00004 0.00016 0.00028 0.00007 0.00009 -0.00017 -0.00016 0.00019 0.00052 0.00014 0.00047 -0.00024 -0.00023 -0.00018 -0.00017 0.00003 -0.00031 -0.00006 -0.00040 0.00006 0.00005 -0.00001 -0.00003 -0.00006 -0.00001 -0.00019 -0.00014 0.00009 -0.00001 0.00007 -0.00002 0.00004 -0.00002 -0.00001 -0.00008 -0.00005 0.00001 0.00004 0.00010 -0.00044 -0.00043 -0.00039 -0.00047 -0.00046 -0.00042 -0.00053 -0.00051 -0.00048 -0.00162 -0.00152 -0.00127 -0.00163 -0.00153 -0.00128 -0.00169 -0.00159 -0.00134 3.31802 3.20782 3.26562 2.99380 2.67621 2.84341 2.83816 2.44377 2.44339 2.79433 2.81020 2.68897 2.69082 2.69411 2.69420 2.67432 2.66891 2.66192 2.07006 2.65857 2.06962 2.06904 2.06683 2.65528 2.06845 2.65531 2.06868 2.66955 2.06560 2.66946 2.06560 2.87940 2.08724 2.08866 2.88814 2.08305 2.08900 2.08990 2.08390 2.08389 2.09070 2.08519 2.08676 1.71993 1.78490 2.05290 1.82767 2.01344 2.02338 2.15405 2.10804 2.07343 2.16263 2.06026 2.06030 2.11343 2.11247 2.05728 2.11139 2.11145 2.06034 2.14252 2.02959 2.10980 2.12419 2.09097 2.06769 2.11655 2.09287 2.07331 2.07439 2.09849 2.11030 2.08414 2.08003 2.11893 2.11875 2.08734 2.07654 2.11887 2.08783 2.07595 2.07366 2.12555 2.08392 2.07352 2.12616 2.08345 2.08112 2.08083 2.12123 1.84111 1.88692 1.89233 1.96161 1.96245 1.91535 1.93654 1.79646 1.90541 1.95506 1.94980 1.91433 1.91289 1.93413 1.93161 1.89514 1.89415 1.89506 1.91271 1.93400 1.94406 1.89013 1.88414 1.89732 2.97081 -1.44151 0.79657 0.98614 -0.84935 -3.09510 2.14639 -2.35000 -0.11025 -0.68881 2.50675 3.08278 -1.09843 0.97705 -1.58053 2.60850 0.57577 -3.13579 0.00572 0.00596 -3.13572 -0.53303 2.60804 2.60444 -0.53768 3.13838 -0.03139 0.00078 3.11420 3.14013 -0.03428 -0.00546 3.10331 3.13954 -0.03824 -0.00155 3.10386 -3.14120 -0.03503 -0.00011 3.10605 -3.08878 0.05101 -0.00357 3.13622 3.08775 -0.03977 -0.00096 -3.12848 0.00364 -3.13614 -3.11013 0.03327 0.00558 3.13278 -3.10355 0.02365 0.00165 3.13170 -3.10398 0.02607 0.00160 3.13183 -3.10480 0.02543 3.14142 -0.00009 0.01109 -3.13042 3.14016 -0.00151 0.00965 -3.13203 3.13283 -1.05907 1.04434 1.08057 -3.11133 -1.00792 -1.09115 1.00014 3.10356 -3.03549 -0.95061 1.16394 -1.03861 1.04627 -3.12236 1.11706 -3.08124 -0.96669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000015 0.009158 0.002066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.322620e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 4 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 2 3 4 5 11 21 22 8 8 20 10 12 13 16 17 14 15 14 25 15 26 27 28 18 29 19 30 20 31 20 32 23 33 34 24 35 36 37 38 39 40 41 42 1.7557 1.6974 1.7281 1.5844 1.4161 1.5046 1.5019 1.2932 1.293 1.4787 1.4871 1.4229 1.4239 1.4257 1.4257 1.4152 1.4124 1.4086 1.0954 1.4068 1.0952 1.0949 1.0937 1.4051 1.0946 1.4051 1.0947 1.4127 1.0931 1.4126 1.0931 1.5237 1.1045 1.1053 1.5284 1.1023 1.1055 1.1059 1.1028 1.1027 1.1063 1.1034 1.1042 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 1 6 6 7 10 10 12 9 9 16 2 2 14 9 9 14 9 9 15 11 11 12 11 11 13 10 10 18 10 10 19 16 16 20 17 17 20 8 8 18 3 3 3 23 23 33 4 4 4 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 1 1 1 1 1 1 2 3 4 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 5 4 5 5 11 21 22 7 20 20 12 13 13 16 17 17 14 15 15 14 25 25 15 26 26 12 27 27 13 28 28 18 29 29 19 30 30 20 31 31 20 32 32 18 19 19 23 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 98.5411 102.2566 117.6304 104.724 115.3661 115.926 123.4362 120.7808 118.7936 123.9038 118.0469 118.0493 121.0929 121.0359 117.8708 120.976 120.974 118.05 122.7727 116.2725 120.8817 121.7104 119.8035 118.4669 121.2699 119.9106 118.7933 118.8525 120.2382 120.9092 119.4136 119.1742 121.4072 121.3951 119.5935 118.9793 121.402 119.6201 118.9473 118.811 121.7898 119.3959 118.8033 121.8245 119.3691 119.2388 119.2228 121.5384 105.4876 108.1123 108.4268 112.3901 112.4393 109.7404 110.9379 102.939 109.1748 112.016 111.7222 109.6816 109.6036 110.8146 110.6756 108.5823 108.5263 108.578 109.6043 110.7962 111.3844 108.2917 107.963 108.7058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 6 6 7 7 12 12 13 13 10 10 13 13 10 10 12 12 9 9 17 17 9 9 16 16 2 2 15 15 2 2 14 14 9 9 25 25 9 9 26 26 10 10 29 29 10 10 30 30 16 16 31 31 17 17 32 32 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 2 2 2 3 3 3 4 4 4 11 11 21 21 21 22 22 22 20 20 20 20 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 11 11 11 21 21 21 22 22 22 14 15 23 33 34 24 35 36 18 19 18 19 16 17 16 17 14 25 14 25 15 26 15 26 18 29 18 29 19 30 19 30 12 27 12 27 13 28 13 28 11 27 11 27 11 28 11 28 20 31 20 31 20 32 20 32 8 19 8 19 8 18 8 18 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 170.1264 -82.678 45.5445 56.591 -48.5638 -177.2372 122.9872 -134.6423 -6.3068 -39.3024 143.7869 176.5832 -62.9856 55.9319 -90.6729 149.3448 32.873 -179.668 0.3238 0.3399 -179.6682 -30.5492 149.4352 149.2191 -30.7965 179.8286 -1.791 0.0532 178.4335 179.9059 -1.9785 -0.3185 177.797 179.8872 -2.1934 -0.0977 177.8218 -179.9815 -2.0122 0.0033 177.9727 -176.9846 2.893 -0.2125 179.6651 176.9288 -2.2659 -0.0446 -179.2393 0.2071 -179.6697 -178.1942 1.9291 0.3163 179.4924 -177.8198 1.3563 0.098 179.4333 -177.8339 1.5014 0.0868 179.4412 -177.8958 1.4585 179.9879 -0.0038 0.6363 -179.3553 179.921 -0.0874 0.5505 -179.4579 179.5232 -60.6561 59.859 61.9391 -178.2402 -57.7251 -62.4878 57.3329 177.8481 -173.8283 -54.3789 66.7619 -59.415 60.0344 -178.8249 64.0993 -176.4512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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7.139258 8.357723 5.217342 6.546044 6.834981 5.582032 5.915791 9.276527 8.861567 10.490842 10.123458 10.860659 4.848563 1.102301 6.004755 2.194096 7.057905 7.565962 5.425453 6.010995 9.187354 8.392760 11.269731 10.655722 5.380834 4.114988 0.000000 2.828950 4.236034 3.988535 2.137357 2.661510 12.409039 12.362466 11.760011 6.616724 7.851284 4.687396 5.712562 6.600096 4.675187 5.729515 8.545343 8.610085 9.799309 9.857139 10.382894 4.904340 1.105451 6.016800 2.192839 6.042900 7.511586 4.214291 6.086097 8.268510 8.354090 10.453961 10.541872 5.448265 4.536285 1.804960 0.000000 4.910111 5.135823 3.388673 5.188354 6.160656 15.495211 15.695597 14.951081 9.240902 10.697583 6.497993 8.878594 8.336309 7.586816 6.938939 11.628143 11.338978 12.993893 12.733369 13.486996 2.162300 6.540978 1.105926 7.662691 9.740968 8.838964 7.557172 6.344156 11.364136 10.841405 13.756418 13.324067 2.547328 2.551983 6.573844 6.827067 0.000000 4.268415 5.076374 2.658987 4.643688 5.209787 15.757150 15.785201 15.121875 9.328588 10.815264 6.490362 8.713087 8.647569 7.331134 7.252437 11.633510 11.593174 13.030325 12.994035 13.643402 2.175303 5.790321 1.102751 7.107849 9.436691 9.326928 7.056279 6.892749 11.261211 11.188142 13.725136 13.665120 3.109372 2.536357 5.832936 5.820194 1.793432 0.000000 4.296943 4.583044 2.650107 5.148779 5.249717 15.113224 15.060621 14.439630 8.711218 10.174039 5.950865 8.163761 8.003352 6.831632 6.638534 10.926417 11.006634 12.314206 12.385815 12.972115 2.173543 6.485938 1.102744 7.588087 8.922327 8.646059 6.642276 6.267036 10.513832 10.672872 12.972457 13.094533 2.535501 3.109113 6.774142 6.544676 1.792797 1.790799 0.000000 4.529071 5.205772 5.982433 3.449054 4.524662 10.819851 11.033834 10.332330 5.971993 6.893266 5.033888 5.391368 6.069860 4.900259 5.637473 7.685655 7.342019 8.741697 8.439753 9.068812 6.618382 2.166676 7.961229 1.106318 5.652880 6.813368 4.836165 6.091212 7.687439 7.016071 9.475663 8.971350 6.869800 6.090104 2.528951 2.556529 8.608170 7.950040 8.552351 0.000000 3.960778 4.164471 5.327959 2.717037 4.526297 10.242857 10.681857 9.843083 5.105527 6.151857 3.985326 4.839013 4.832923 4.298183 4.283594 7.193937 6.465804 8.310143 7.683880 8.511138 5.649062 2.179688 7.103777 1.103445 5.421859 5.457086 4.572049 4.547125 7.318597 5.948864 9.176033 8.153047 5.693842 5.086522 2.549489 3.107878 7.608244 7.298558 7.726874 1.791037 0.000000 3.344909 3.710262 4.988449 2.824231 3.322403 9.899696 9.957732 9.293552 4.414641 5.500600 3.350609 3.704825 4.570238 3.112904 4.105688 6.273889 6.166232 7.461631 7.371513 7.932709 5.750052 2.187694 7.162221 1.104246 4.069844 5.451225 3.111559 4.724426 6.178711 5.943964 8.194108 8.041634 5.820196 5.477474 3.114160 2.527090 7.876094 7.327344 7.579880 1.787965 1.794018 0.000000 0.6323237 0.0658736 0.0645845 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 17020 NPrTT= 86462 LenC2= 13002 LenP2D= 39647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.01D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 260 260 260 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1465.50933421477 -1465.74827238214 -0.238938167372 -1465.96484757451 -0.216575192368 -1464.00638674968 1.958460824835 -1466.04285595515 -2.036469205473 -1466.21881191511 -0.175955959955 -1466.22863793400 -0.009826018893 -1466.23045881732 -0.001820883325 -1466.23069039643 -0.000231579107 -1466.23100709830 -0.000316701874 -1466.23102360154 -0.000016503231 -1466.23109116945 -0.000067567918 -1466.23109454490 -0.000003375449 -1466.23109264466 0.000001900243 -1466.23109559192 -0.000002947262 -1466.23109570380 -0.000000111881 -1466.23109572211 -0.000000018304 -1466.23109572421 -0.000000002107 -1466.23109572424 -0.000000000028 -1466.23109572421 0.000000000031 -1466.23109572 20 1.461896918253e+03 -7.752028803466e+03 2.667840031401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09684680e+00 -3.62890403e-01 -1.16849352e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 15 8 8 8 8 8 8 7 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 1 1 0.019427224 -0.061466197 -0.047320733 -0.003270212 -0.020153244 0.004259602 0.027057844 -0.013080595 0.013916345 0.011614319 0.005669592 -0.026426844 -0.030034413 0.093349355 0.087354861 -0.034133759 0.025307007 -0.086386549 -0.050254879 -0.016023413 0.080723280 0.068403971 -0.007500422 0.004523176 -0.009106343 0.001526563 -0.000233941 0.009741151 -0.001213153 0.000619963 -0.015861601 -0.012282506 -0.007443656 -0.004804913 0.001822238 0.004901981 -0.003925248 -0.001903439 -0.008356645 0.006063468 0.005061938 0.010411013 0.001181630 -0.000086910 0.000448416 0.001780597 0.001119936 0.005869374 0.002036659 -0.001699123 -0.004956877 -0.012874189 -0.000699384 0.009213417 -0.010986486 0.003353981 -0.010863614 0.010769665 -0.001240066 0.000779254 0.012281580 -0.013655138 -0.000421836 0.008611025 0.013779497 -0.020734149 0.007226165 -0.004267661 0.002003942 -0.010350313 0.004855057 -0.000545973 -0.001468077 0.001660412 0.000972586 -0.002240615 -0.001520629 -0.001593249 0.000282983 -0.002236355 -0.002488130 0.002615127 -0.001921153 -0.001250681 0.001353524 -0.001021309 0.001651186 0.002073223 0.000765218 -0.001849345 -0.000187317 0.000279657 -0.001950574 -0.000551126 -0.000178235 0.001806255 0.002216745 0.001431006 -0.002421486 -0.001442416 -0.001945711 0.001307660 -0.004648855 0.005888921 0.003259990 -0.001234092 0.000077201 -0.001313356 0.001442582 -0.004736068 -0.004361619 0.001082964 0.003330479 -0.002230510 -0.002949210 -0.001833956 0.001238605 0.000640497 0.004826288 -0.002978268 0.001460118 -0.002595278 -0.002614661 0.000961002 -0.000844405 0.003481790 0.093349355 0.020417724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1466.28232972314 -1466.28238532551 -0.000055602377 -1466.28238456389 0.000000761622 -1466.28238560712 -0.000001043229 -1466.28238568442 -0.000000077301 -1466.28238570950 -0.000000025079 -1466.28238571832 -0.000000008816 -1466.28238571906 -0.000000000745 -1466.28238571904 0.000000000027 -1466.28238571910 -0.000000000062 -1466.28238572 10 1.459895261372e+03 -7.604807268115e+03 2.595696736379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.537925 -18.822173 -18.811260 -18.810320 -18.797396 -18.797366 -18.769966 -14.208416 -9.994091 -9.976764 -9.973079 -9.971572 -9.952859 -9.941500 -9.941415 -9.941172 -9.936917 -9.936484 -9.933431 -9.932706 -9.930718 -9.928001 -9.904561 -9.903505 -6.506459 -4.722932 -4.722577 -4.722394 -1.106015 -1.006689 -0.962840 -0.950536 -0.946779 -0.902257 -0.824625 -0.802047 -0.753248 -0.715844 -0.712179 -0.702852 -0.701391 -0.699236 -0.644858 -0.611655 -0.593894 -0.580807 -0.576072 -0.567184 -0.546131 -0.533021 -0.505519 -0.496558 -0.481236 -0.474913 -0.466087 -0.460567 -0.442296 -0.439737 -0.431823 -0.428299 -0.419946 -0.418753 -0.412911 -0.408806 -0.400884 -0.398033 -0.389431 -0.382439 -0.375810 -0.365155 -0.360880 -0.357347 -0.347052 -0.344695 -0.342675 -0.337346 -0.332622 -0.323211 -0.318239 -0.312620 -0.302991 -0.280681 -0.272052 -0.267729 -0.266998 -0.260273 -0.259557 -0.258077 -0.254794 -0.252272 -0.235914 -0.220981 -0.138114 -0.084937 -0.072206 -0.069515 -0.061201 -0.025072 -0.003586 0.008634 0.027165 0.054414 0.061794 0.069347 0.073155 0.083154 0.091135 0.092984 0.094404 0.100187 0.106044 0.110948 0.113366 0.126267 0.133224 0.137027 0.140172 0.146183 0.150089 0.152383 0.157438 0.160191 0.164104 0.165745 0.173380 0.176240 0.179130 0.181056 0.183417 0.186753 0.194585 0.200415 0.208685 0.219146 0.226512 0.232637 0.249364 0.252221 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0.50605 0.28277 0.50801 0.25630 0.50774 0.25363 0.50589 0.27520 0.50784 0.25990 0.50891 0.24705 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 P O O O O O O N 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 H H 1.400005 -0.539853 -0.505730 -0.509357 -0.604409 -0.212922 -0.211966 0.024427 0.357856 0.366791 0.366660 -0.372313 -0.362602 -0.367109 -0.392773 -0.363780 -0.365507 -0.375152 -0.375077 0.379641 -0.216829 -0.255457 -0.656403 -0.645410 0.242746 0.242787 0.303960 0.256676 0.249137 0.246555 0.285943 0.285274 0.236996 0.233474 0.229929 0.243085 0.211174 0.235687 0.238625 0.218912 0.232265 0.244044 0.00000 2.63065069e+00 -3.44231502e-01 -1.27992827e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6864 -0.8749 -3.2533 7.4872 -193.2976 -138.5191 -147.2897 -1.2164 -21.1746 -0.3796 -33.5955 21.1831 12.4124 -1.2164 -21.1746 -0.3796 425.9482 -25.5045 19.1433 -18.7297 -100.2728 -44.9229 -99.0113 -18.4520 -13.5713 -23.6891 -21388.7594 -1360.7280 -1000.6472 137.3039 -983.3533 262.6166 20.6474 -356.1453 52.0539 -2978.0465 -3383.0352 -397.7512 -64.2235 -175.8165 64.9151 0 -1466.2823857 5.316E-9 2.831E-5 -24.9774228,15.7490917,9.2283312,-0.9043286,-15.7427931,-0.2822519 C01 [X(C16H18N1O6P1)] 2.6306507 -0.3442315 -1.2799283 @ -0.000048321 0.000164494 0.000085828 -0.000046300 -0.000047824 0.000055501 0.000061445 0.000034342 0.000001835 0.000035872 0.000015001 0.000033938 0.000020474 -0.000114804 -0.000098928 0.000002144 -0.000003207 -0.000026526 0.000000765 0.000006304 0.000025110 -0.000035400 0.000003239 -0.000002203 0.000019451 0.000015931 0.000010168 -0.000015813 -0.000018611 0.000002103 0.000007289 -0.000013737 -0.000042351 -0.000022332 0.000007446 -0.000005472 -0.000005043 -0.000014236 -0.000005425 0.000014640 -0.000008395 0.000010348 -0.000005198 0.000012140 -0.000001395 0.000017980 -0.000002944 -0.000000150 0.000013236 0.000008892 -0.000000817 -0.000032216 0.000001952 -0.000008515 -0.000032294 0.000000183 0.000002179 0.000063388 -0.000004471 0.000004813 -0.000000087 -0.000074704 -0.000024908 -0.000035103 0.000015951 -0.000027240 -0.000005206 0.000000522 0.000012587 0.000021438 -0.000029448 -0.000014252 -0.000005444 -0.000000502 0.000002642 -0.000000701 0.000003261 -0.000002769 0.000000464 0.000002310 -0.000003169 0.000002291 -0.000000941 -0.000003158 0.000004446 0.000005402 0.000002031 0.000000099 0.000003577 -0.000002725 0.000004178 -0.000000922 0.000003647 0.000004833 0.000002543 -0.000003719 -0.000001781 0.000007388 0.000001092 0.000000562 0.000004734 0.000003582 0.000003130 -0.000004200 -0.000000563 -0.000000306 0.000002578 0.000001333 0.000002402 -0.000001045 -0.000007224 -0.000001064 0.000000646 -0.000002461 -0.000000963 -0.000001714 -0.000004254 0.000005523 0.000016201 0.000016422 -0.000003760 0.000009302 0.000006013 -0.000008721 -0.000002634 0.000007051 333.14806099999976 AuxInfo=1/0/N:23,24,21,22,16,17,12,13,18,19,14,15,10,9,20,11,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,24.4/rA:42P4OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;;s9;s2;s9;s9;s11s12;s11s13;s10;s10;s16;s17;s8s18s19;s3;s4;s21;s22;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000181545 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H18NO6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.14806099999976 0 1 AuxInfo=1/0/N:23,24,21,22,16,17,12,13,18,19,14,15,10,9,20,11,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,24.4/rA:42P4OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;;s9;s2;s9;s9;s11s12;s11s13;s10;s10;s16;s17;s8s18s19;s3;s4;s21;s22;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2454.inp" -scrdir="/scratch/" chk=000181545-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000181545 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 31 16 16 16 16 16 16 14 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 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000060 0.090651 0.026542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.931077e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2082.9329262074 284 660 284 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.14806099999976 AuxInfo=1/0/N:23,24,21,22,16,17,12,13,18,19,14,15,10,9,20,11,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,24.4/rA:42P4OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;;s9;s2;s9;s9;s11s12;s11s13;s10;s10;s16;s17;s8s18s19;s3;s4;s21;s22;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755704 0.000000 1.697406 2.617040 0.000000 1.728058 2.712351 2.712637 0.000000 1.584377 2.858822 2.774105 2.809004 0.000000 11.899765 10.711892 13.289884 11.991072 11.939914 0.000000 11.805429 10.719574 13.212168 12.161448 11.578107 2.282451 0.000000 11.193459 10.046787 12.594398 11.427355 11.113772 1.293196 1.292994 0.000000 5.478119 4.253098 6.810564 5.887062 5.661909 6.503313 6.503391 5.794407 0.000000 6.932615 5.739846 8.293578 7.271640 7.009169 5.046080 5.046099 4.307316 1.487092 0.000000 2.797825 1.416120 3.987006 3.487982 3.426567 9.312508 9.311957 8.634009 2.839603 4.326694 0.000000 4.660623 3.749927 6.089605 5.288055 4.525533 7.491690 7.163687 6.641587 1.422939 2.534119 2.431214 0.000000 5.168589 3.698048 6.308443 5.441989 5.746514 7.164174 7.491999 6.641966 1.423917 2.534252 2.434240 2.438577 0.000000 3.283929 2.485502 4.694300 4.110906 3.228631 8.847962 8.568083 8.032756 2.473068 3.834358 1.415171 1.408618 2.829643 0.000000 3.974533 2.402237 4.976239 4.304058 4.801077 8.566465 8.844035 8.029811 2.467048 3.829538 1.412350 2.819909 1.406832 2.459512 0.000000 7.675334 6.594318 9.047603 8.199182 7.493105 4.803498 4.182540 3.776956 2.535012 1.425663 5.205324 3.024836 3.778512 4.411439 4.959753 0.000000 7.827633 6.581446 9.168403 7.921616 8.074840 4.182242 4.803225 3.776739 2.535029 1.425711 5.206647 3.778910 3.025302 4.966297 4.409685 2.444745 0.000000 9.060995 7.979629 10.448119 9.518406 8.853241 3.653238 2.778206 2.494533 3.829696 2.468582 6.581432 4.407995 4.960338 5.805118 6.235415 1.405099 2.828673 0.000000 9.191752 7.968929 10.553888 9.278845 9.355299 2.777882 3.652888 2.494287 3.829788 2.468724 6.582542 4.960609 4.408500 6.241001 5.803533 2.828853 1.405117 2.465522 0.000000 9.726199 8.568207 11.117413 9.986393 9.684964 2.378445 2.378306 1.478661 4.315747 2.828656 7.155349 5.195219 5.195466 6.575661 6.572260 2.425515 2.425393 1.412672 1.412625 0.000000 2.785506 3.107534 1.504616 3.170669 4.161214 13.661627 13.796505 13.075007 7.304221 8.782243 4.498959 6.845273 6.526411 5.527293 5.122665 9.693202 9.487250 11.072121 10.890708 11.600116 0.000000 2.782436 3.887258 3.971769 1.501881 3.149638 11.960243 12.103750 11.401909 6.222337 7.466542 4.300846 5.526319 6.028746 4.536912 5.136539 8.317553 8.085118 9.561568 9.359158 10.016695 4.598974 0.000000 4.035728 4.468746 2.410389 4.531783 5.165099 15.065320 15.138238 14.452116 8.683024 10.160761 5.874393 8.179971 7.911972 6.837076 6.511463 11.012091 10.906113 12.399244 12.304305 12.977708 1.523718 5.857806 0.000000 3.560672 4.126158 5.036978 2.496421 3.788849 10.607103 10.825915 10.094602 5.283822 6.364759 4.022390 4.720450 5.233995 4.066728 4.650901 7.239965 6.875572 8.394538 8.080644 8.754871 5.629507 1.528366 7.023724 0.000000 5.305040 4.636547 6.782164 5.972334 4.857280 7.342101 6.737310 6.378542 2.184983 2.754575 3.417731 1.095421 3.436998 2.157573 3.914981 2.748929 4.079483 4.040078 5.048773 5.014159 7.681153 6.010409 8.976001 5.150988 0.000000 6.094119 4.559493 7.129404 6.236825 6.786299 6.740555 7.343817 6.380975 2.186836 2.756219 3.420662 3.437214 1.095200 3.924330 2.159366 4.079319 2.752825 5.049200 4.043602 5.016324 7.168209 6.849518 8.530905 6.010596 4.352984 0.000000 2.979988 2.744574 4.403617 4.031348 2.440552 9.650055 9.192740 8.764701 3.466255 4.716318 2.182225 2.183454 3.924502 1.094892 3.449797 5.080899 5.917156 6.448797 7.132139 7.341844 5.486439 4.333965 6.692844 4.081580 2.493491 5.019076 0.000000 4.196268 2.591895 4.901939 4.361520 5.303830 9.204369 9.654952 8.772535 3.464215 4.718436 2.167237 3.913387 2.186098 3.441711 1.093710 5.914664 5.091132 7.132614 6.459865 7.348336 4.723071 5.380702 6.073077 5.062605 5.008397 2.504526 4.340629 0.000000 7.314074 6.333791 8.652929 8.030508 6.966239 5.768039 4.831316 4.651233 2.750964 2.184462 5.018002 2.747122 4.072121 4.039350 5.040220 1.094571 3.440110 2.159322 3.922977 3.415015 9.424589 8.168215 10.676324 7.217432 2.240806 4.584134 4.533810 6.055440 0.000000 7.585326 6.311404 8.874119 7.498202 8.023996 4.830538 5.767588 4.650776 2.751437 2.184896 5.020861 4.073586 2.747998 5.049103 4.040077 3.440430 1.094695 3.922958 2.159092 3.414825 9.047020 7.709113 10.487514 6.512062 4.586487 2.246510 6.064197 4.549337 4.351623 0.000000 9.741910 8.729150 11.120968 10.300252 9.394965 3.976535 2.434154 2.692763 4.721065 3.467472 7.359585 5.093268 5.916695 6.464181 7.134064 2.187986 3.921398 1.093062 3.446056 2.169395 11.830758 10.307167 13.116473 9.170314 4.552670 6.065140 6.984681 8.063288 2.511524 5.015644 0.000000 9.952777 8.712520 11.294850 9.904717 10.210658 2.433007 3.975519 2.691903 4.721448 3.467820 7.361650 5.917420 5.094261 7.140740 6.464420 3.921576 2.188366 3.445882 1.093064 2.169065 11.532085 9.968537 12.960232 8.652346 6.065634 4.557279 8.065473 6.999943 5.015656 2.511633 4.331750 0.000000 3.036140 2.693000 2.125359 3.529598 4.486411 12.965438 13.153181 12.406203 6.697001 8.150601 3.990813 6.399085 5.801684 5.170512 4.401979 9.100049 8.809083 10.458535 10.204023 10.940687 1.104528 5.028628 2.196325 5.811018 7.315869 6.359293 5.316330 3.886764 8.882729 8.354249 11.242048 10.825745 0.000000 2.987596 3.467384 2.129978 2.725420 4.431508 13.713350 13.979643 13.196685 7.484510 8.940481 4.759200 7.086796 6.665929 5.813963 5.286190 9.940250 9.534258 11.295394 10.936849 11.731396 1.105266 4.076147 2.197499 5.155747 7.934348 7.262811 5.822998 4.836680 9.758079 9.005534 12.105270 11.511968 1.807281 0.000000 3.592831 4.703050 4.464892 2.052341 4.104896 12.709601 12.978442 12.225423 7.139258 8.357723 5.217343 6.546044 6.834981 5.582031 5.915791 9.276527 8.861566 10.490841 10.123458 10.860659 4.848563 1.102300 6.004755 2.194095 7.057904 7.565961 5.425453 6.010994 9.187354 8.392760 11.269731 10.655722 5.380834 4.114989 0.000000 2.828950 4.236033 3.988535 2.137356 2.661510 12.409038 12.362466 11.760010 6.616723 7.851283 4.687396 5.712561 6.600095 4.675187 5.729514 8.545343 8.610084 9.799308 9.857139 10.382894 4.904340 1.105451 6.016800 2.192838 6.042900 7.511585 4.214290 6.086096 8.268510 8.354090 10.453961 10.541871 5.448265 4.536285 1.804960 0.000000 4.910111 5.135823 3.388672 5.188354 6.160656 15.495211 15.695597 14.951081 9.240902 10.697582 6.497993 8.878594 8.336308 7.586816 6.938940 11.628143 11.338978 12.993893 12.733369 13.486996 2.162300 6.540977 1.105927 7.662690 9.740968 8.838964 7.557173 6.344156 11.364136 10.841406 13.756419 13.324067 2.547329 2.551983 6.573845 6.827066 0.000000 4.268415 5.076374 2.658986 4.643688 5.209786 15.757149 15.785200 15.121875 9.328588 10.815264 6.490362 8.713087 8.647568 7.331133 7.252437 11.633510 11.593173 13.030325 12.994035 13.643402 2.175303 5.790321 1.102752 7.107849 9.436691 9.326928 7.056279 6.892749 11.261211 11.188142 13.725136 13.665120 3.109372 2.536357 5.832936 5.820194 1.793433 0.000000 4.296943 4.583044 2.650107 5.148779 5.249716 15.113224 15.060620 14.439630 8.711218 10.174039 5.950866 8.163760 8.003351 6.831632 6.638534 10.926416 11.006633 12.314206 12.385816 12.972115 2.173543 6.485938 1.102744 7.588087 8.922327 8.646059 6.642276 6.267036 10.513832 10.672872 12.972458 13.094533 2.535502 3.109113 6.774143 6.544676 1.792797 1.790799 0.000000 4.529071 5.205772 5.982434 3.449053 4.524661 10.819851 11.033834 10.332330 5.971994 6.893266 5.033888 5.391368 6.069861 4.900259 5.637473 7.685655 7.342019 8.741696 8.439753 9.068813 6.618382 2.166676 7.961228 1.106318 5.652879 6.813368 4.836165 6.091212 7.687439 7.016071 9.475663 8.971350 6.869800 6.090103 2.528950 2.556529 8.608170 7.950039 8.552350 0.000000 3.960778 4.164471 5.327959 2.717037 4.526297 10.242857 10.681857 9.843083 5.105527 6.151856 3.985326 4.839013 4.832923 4.298183 4.283594 7.193937 6.465804 8.310143 7.683880 8.511138 5.649062 2.179688 7.103777 1.103445 5.421858 5.457085 4.572049 4.547125 7.318597 5.948865 9.176033 8.153047 5.693841 5.086522 2.549489 3.107878 7.608244 7.298558 7.726874 1.791037 0.000000 3.344909 3.710261 4.988450 2.824231 3.322403 9.899696 9.957732 9.293552 4.414641 5.500600 3.350609 3.704825 4.570238 3.112904 4.105688 6.273889 6.166231 7.461631 7.371513 7.932710 5.750052 2.187694 7.162220 1.104247 4.069844 5.451225 3.111559 4.724426 6.178711 5.943964 8.194109 8.041634 5.820196 5.477474 3.114159 2.527089 7.876094 7.327343 7.579880 1.787965 1.794018 0.000000 C16H18NO6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.14806099999976 AuxInfo=1/0/N:23,24,21,22,16,17,12,13,18,19,14,15,10,9,20,11,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,24.4/rA:42P4OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;;s9;s2;s9;s9;s11s12;s11s13;s10;s10;s16;s17;s8s18s19;s3;s4;s21;s22;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6323237 0.0658736 0.0645845 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= 17020 NPrTT= 86462 LenC2= 13002 LenP2D= 39647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.01D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 260 260 260 260 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1465.53174689714 -1465.62494598503 -0.093199087883 -1450.72527831052 14.899667674501 -1465.63775989270 -14.912481582176 -1465.59159403035 0.046165862349 -1466.21672954973 -0.625135519379 -1466.26923293442 -0.052503384694 -1466.27861946290 -0.009386528473 -1466.27950742031 -0.000887957408 -1466.28143158752 -0.001924167218 -1466.28163480964 -0.000203222115 -1466.28186605033 -0.000231240687 -1466.28206429739 -0.000198247067 -1466.28209773534 -0.000033437947 -1466.28222178012 -0.000124044783 -1466.28222135113 0.000000428989 -1466.28222231311 -0.000000961976 -1466.28222556625 -0.000003253141 -1466.28222648307 -0.000000916822 -1466.28222656821 -0.000000085141 -1466.28222657413 -0.000000005912 -1466.28222657447 -0.000000000342 -1466.28222657457 -0.000000000099 -1466.28222657451 0.000000000057 -1466.28222657 24 1.459896038229e+03 -7.604808807392e+03 2.595697616381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 1.33D+03 2.93D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 6.99D+02 8.05D+00. 126 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.28D+00 1.20D-01. 126 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.45D-03 4.37D-03. 100 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 2.67D-07 5.05D-05. 16 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 5.04D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.07D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 622 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.721 -19.639 152.777 0.543 14.923 197.918 746.135 -49.224 252.006 1.323 62.495 498.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5416.400S 2017-09-19T11:20:33.000+02:00 -76.53790 -18.82215 -18.81125 -18.81030 -18.79740 -18.79737 -18.76991 -14.20842 -9.99408 -9.97677 -9.97309 -9.97156 -9.95286 -9.94149 -9.94142 -9.94117 -9.93692 -9.93648 -9.93342 -9.93270 -9.93071 -9.92799 -9.90457 -9.90350 -6.50644 -4.72291 -4.72256 -4.72237 -1.10602 -1.00668 -0.96283 -0.95054 -0.94677 -0.90223 -0.82462 -0.80204 -0.75325 -0.71584 -0.71218 -0.70285 -0.70139 -0.69924 -0.64486 -0.61165 -0.59389 -0.58080 -0.57607 -0.56718 -0.54613 -0.53302 -0.50551 -0.49655 -0.48123 -0.47491 -0.46609 -0.46057 -0.44229 -0.43974 -0.43182 -0.42830 -0.41994 -0.41875 -0.41291 -0.40881 -0.40087 -0.39803 -0.38943 -0.38243 -0.37580 -0.36515 -0.36088 -0.35734 -0.34705 -0.34469 -0.34268 -0.33734 -0.33262 -0.32321 -0.31824 -0.31261 -0.30298 -0.28067 -0.27205 -0.26773 -0.26697 -0.26025 -0.25954 -0.25808 -0.25480 -0.25227 -0.23592 -0.22098 -0.13811 -0.08492 -0.07220 -0.06951 -0.06120 -0.02507 -0.00354 0.00865 0.02723 0.05442 0.06180 0.06937 0.07318 0.08317 0.09114 0.09299 0.09441 0.10019 0.10605 0.11095 0.11337 0.12627 0.13325 0.13702 0.14017 0.14618 0.15010 0.15238 0.15745 0.16020 0.16412 0.16575 0.17338 0.17624 0.17913 0.18106 0.18342 0.18675 0.19460 0.20044 0.20869 0.21915 0.22656 0.23266 0.24936 0.25222 0.25449 0.25668 0.26414 0.27505 0.27749 0.28003 0.28185 0.28657 0.28928 0.30042 0.30485 0.30906 0.31336 0.31717 0.32437 0.32501 0.33314 0.33739 0.34226 0.35064 0.36127 0.36360 0.36606 0.37096 0.37274 0.37855 0.38301 0.39216 0.40164 0.40543 0.40903 0.42329 0.43047 0.43784 0.44201 0.44846 0.45545 0.46354 0.46495 0.46798 0.48224 0.49559 0.50928 0.52677 0.53590 0.54258 0.55697 0.56017 0.57057 0.58827 0.59165 0.60764 0.61354 0.61632 0.62627 0.63442 0.63888 0.65700 0.67676 0.68770 0.69306 0.70809 0.72794 0.75081 0.75307 0.75970 0.76836 0.77746 0.79946 0.81461 0.82894 0.84323 0.85167 0.86067 0.87416 0.87707 0.88464 0.88872 0.90262 0.91361 0.91916 0.94334 0.95098 0.95975 0.97455 0.98359 1.00542 1.02412 1.02821 1.03468 1.04399 1.05079 1.05428 1.06431 1.06797 1.07968 1.08895 1.13147 1.14301 1.14431 1.16909 1.18263 1.19724 1.22662 1.24485 1.25056 1.27553 1.33306 1.35301 1.37605 1.43675 1.44976 1.48348 1.54328 1.58459 1.62152 1.74247 1.76538 4.62895 4.63836 4.76062 6.22610 22.22964 22.39788 22.45962 22.47717 22.50590 22.54502 22.55441 22.56810 22.59461 22.60306 22.60881 22.68686 22.68979 22.69098 22.74329 22.76782 31.34460 41.42300 41.45097 41.47251 41.47844 41.54954 41.55598 166.58408 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 P O O O O O O N 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 H H 1.400798 -0.539969 -0.505850 -0.509587 -0.604655 -0.212900 -0.211958 0.024434 0.357862 0.366904 0.366581 -0.372311 -0.362621 -0.367138 -0.392697 -0.363761 -0.365527 -0.375046 -0.374972 0.379441 -0.216768 -0.255586 -0.656395 -0.645290 0.242751 0.242794 0.303866 0.256679 0.249117 0.246561 0.285902 0.285242 0.236971 0.233444 0.229958 0.243095 0.211168 0.235684 0.238624 0.218908 0.232261 0.243987 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O O O O O N C C C C C C C C C C C C C C C C 1.400798 -0.539969 -0.505850 -0.509587 -0.604655 -0.212900 -0.211958 0.024434 0.357862 0.366904 0.366581 -0.129561 -0.119828 -0.063272 -0.136018 -0.114644 -0.118966 -0.089144 -0.089730 0.379441 0.253647 0.217467 0.029081 0.049865 0.00000 2.59261318e+00 -5.28007980e-03 -1.39836987e+00 4.44721085e+02 -1.96389865e+01 1.52777317e+02 5.43285329e-01 1.49234446e+01 1.97917830e+02 -26.1555 -11.7365 -3.2754 -0.0012 0.0004 0.0012 2.1711 13.7013 17.2135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.9081 12.0008 17.1645 32.1399 35.0642 39.9323 56.1585 58.1832 59.4318 79.6501 84.1430 109.0293 139.3700 167.8566 185.7054 196.7056 226.3932 230.2226 241.7201 249.1249 268.8898 281.3029 305.3776 335.8495 354.9735 384.0807 409.7272 411.7386 415.3484 424.3233 442.9552 474.8253 492.6262 516.2993 540.0426 567.7769 605.1723 622.1383 634.7327 664.2568 669.1172 701.9240 721.4056 722.5896 748.3620 793.8347 795.6684 810.2975 829.0513 834.3160 843.7586 847.0648 857.4797 871.2493 881.4883 958.3851 973.0441 986.6938 991.3198 992.7255 1004.9012 1005.7159 1012.8436 1020.5276 1055.0505 1091.3051 1097.0947 1107.1846 1116.1692 1120.4383 1131.4278 1139.0022 1173.4606 1184.6460 1212.7322 1225.7674 1248.7676 1269.7925 1292.6550 1300.7801 1306.3447 1339.3975 1351.3731 1353.6764 1363.9292 1389.7591 1391.2371 1395.9719 1421.6065 1425.7802 1457.0393 1460.8719 1463.4667 1471.5365 1478.6118 1479.4785 1488.7126 1510.1161 1569.4990 1590.0094 1604.6938 1614.9390 2987.6943 2996.6206 3009.3825 3017.9536 3075.5607 3079.3633 3088.4939 3093.8788 3110.8819 3115.9514 3139.1182 3141.8965 3150.6565 3152.8335 3161.3016 3174.4662 3182.6819 3185.3252 2.5217 5.3262 4.3106 3.9553 4.3788 4.3456 2.2702 4.8454 6.5267 5.3517 4.4453 5.9035 7.9844 3.0289 5.4768 5.6519 3.1581 5.4607 1.8986 1.3833 3.0697 5.7258 5.4832 6.5219 6.5862 3.5689 3.7125 3.5407 3.9723 5.4436 4.9512 5.7947 4.5629 5.6074 3.3689 5.0190 7.1500 7.1142 7.2769 9.1314 4.5939 5.9174 4.0001 7.8286 4.0006 5.3736 1.2239 1.0876 1.8950 2.1688 1.5058 1.3928 3.6572 1.7767 4.8056 1.3579 1.3518 1.3370 2.4754 2.0659 2.7855 2.7941 2.5866 2.4468 12.4720 2.2237 3.0427 2.2707 1.3359 1.3673 1.3901 1.5523 1.9047 1.4384 2.0772 2.8686 1.1599 1.1163 2.9588 1.3002 1.3487 3.3327 1.2153 1.2565 9.2428 8.8278 1.2452 1.2421 4.7904 3.4739 1.0393 1.0579 1.0611 2.1904 1.0605 1.0550 1.0840 2.8336 6.8729 7.9971 6.0644 6.3463 1.0361 1.0362 1.0569 1.0606 1.1083 1.1009 1.0996 1.0977 1.1055 1.1031 1.0890 1.0892 1.0891 1.0896 1.0966 1.0961 1.0947 1.0960 0.0010 0.0005 0.0007 0.0024 0.0032 0.0041 0.0042 0.0097 0.0136 0.0200 0.0185 0.0413 0.0914 0.0503 0.1113 0.1288 0.0954 0.1705 0.0654 0.0506 0.1308 0.2670 0.3013 0.4334 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