Gaussian 09 GINC-KIMIK2124 CBGUSER 000094093 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.22899999999976 0 1 AuxInfo=1/0/N:20,23,25,17,21,22,15,19,24,12,13,14,7,10,18,8,9,11,6,26,16,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:39OO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s7;s9;s5;s8;s9;s11s12;s7;s1s2s10;s13;s11;s10;s15s17;s13;s14;s19s21;s18;s22s24;s3s4s18;s6;s5;s12;s15;s17;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27251.inp" -scrdir="/scratch/" chk=000094093.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 000094093 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 16 16 16 16 14 12 12 12 12 12 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 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 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 0 0 0 0 2 0 0 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 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 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 6 16 16 26 39 26 8 11 28 7 8 27 9 15 12 10 13 16 19 14 18 14 29 17 21 22 20 30 20 31 24 26 23 32 33 23 34 25 35 36 25 37 38 1.4514 1.3532 1.2248 1.3621 0.9811 1.2367 1.3656 1.3767 1.0109 1.5058 1.4813 1.0968 1.3985 1.4037 1.3714 1.399 1.4179 1.4786 1.4013 1.3966 1.3994 1.423 1.0816 1.4025 1.4024 1.4091 1.3916 1.0873 1.3923 1.0879 1.3978 1.452 1.3926 1.087 1.0859 1.3927 1.0879 1.3997 1.0862 1.0862 1.3935 1.0874 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 26 8 8 11 1 1 1 7 7 8 6 6 9 5 5 6 7 7 10 9 9 16 5 5 14 8 8 14 9 9 17 11 11 12 7 7 20 1 1 2 13 13 20 11 11 24 10 10 23 15 15 17 13 13 23 14 14 25 19 19 21 18 18 25 22 22 24 3 3 4 1 3 5 5 5 6 6 6 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 16 39 11 28 28 7 8 27 8 27 27 9 15 15 6 12 12 10 13 13 16 19 19 14 18 18 14 29 29 17 21 21 12 22 22 20 30 30 2 10 10 20 31 31 24 26 26 23 32 32 17 33 33 23 34 34 25 35 35 21 36 36 25 37 37 24 38 38 4 18 18 125.4518 111.8136 109.9316 125.2836 124.7847 114.9133 105.0821 105.5222 112.3919 108.2776 110.4151 119.8243 120.2567 119.9185 121.0631 108.3894 130.5475 121.0049 119.5547 119.4404 121.3457 120.2791 118.3653 107.1132 130.2264 122.6603 107.4997 125.8073 126.693 119.541 119.4755 120.9834 107.066 118.7723 134.1617 120.5563 120.3348 119.108 121.7069 116.8977 121.388 120.5136 120.657 118.8291 117.5482 121.8053 120.6466 120.2127 121.314 118.4728 119.9022 120.0505 120.047 120.5133 120.6625 118.8242 119.1951 120.786 120.0189 120.0737 119.9683 119.9571 121.0449 121.73 117.2251 120.7792 119.4769 119.7439 121.9259 112.5628 125.5113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 16 16 16 6 6 39 39 11 11 28 28 8 8 28 28 1 1 8 8 27 27 1 1 7 7 27 27 6 6 15 15 6 6 9 9 5 5 6 6 7 7 13 13 7 7 10 10 9 9 19 19 9 9 16 16 5 5 18 18 5 5 14 14 8 8 29 29 9 9 21 21 9 9 17 17 11 11 12 12 7 7 30 30 13 13 31 31 11 11 26 26 11 11 24 24 10 10 32 32 13 13 34 34 14 14 35 35 18 18 37 37 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 6 6 6 16 16 26 26 8 8 8 8 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 15 15 15 15 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 19 19 19 19 14 14 14 14 18 18 18 18 14 14 14 14 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 26 26 26 26 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 7 8 27 2 10 4 18 6 12 6 12 14 18 14 18 9 15 9 15 9 15 5 12 5 12 5 12 10 13 10 13 20 30 20 30 14 29 14 29 16 19 16 19 17 21 17 21 1 2 1 2 23 32 23 32 12 22 12 22 24 26 24 26 11 22 11 22 20 31 20 31 23 34 23 34 25 35 25 35 17 33 17 33 15 33 15 33 25 37 25 37 3 4 3 4 21 36 21 36 19 36 19 36 24 38 24 38 22 38 22 38 -9.3052 114.7628 -128.5073 -174.9428 6.0324 -0.0399 -179.9689 -179.9865 0.0103 0.1535 -179.8496 -0.0185 179.9946 179.8423 -0.1446 6.766 -173.4807 -113.3439 66.4095 124.4214 -55.8253 -66.7033 113.3006 58.9502 -121.0459 179.9661 -0.03 -1.648 178.3355 178.5978 -1.4187 -178.7125 0.9527 1.0406 -179.2942 0.0019 -179.9902 179.9984 0.0062 -1.9885 179.1768 178.028 -0.8067 0.8657 -179.223 -179.1506 0.7607 0.0115 -179.0166 178.8679 -0.1603 0.2951 -179.9834 -178.5739 1.1476 0.0192 -179.9656 -179.9928 0.0225 179.9903 -0.0257 0.0053 179.9892 -0.0132 179.9682 179.9789 -0.0397 0.0802 179.8603 -179.8297 -0.0496 -0.2062 179.8369 179.7038 -0.2531 -0.0234 179.9876 179.997 0.008 -0.0884 179.7028 -179.7576 0.0336 -0.4702 179.7386 179.7457 -0.0455 -0.0325 179.9893 179.9834 0.0052 179.9466 0.0207 -0.0699 -179.9958 0.2691 179.9346 -179.4603 0.2052 -0.3101 -179.9757 179.6476 -0.018 -0.0031 -179.9924 179.9861 -0.0033 0.0319 -179.9788 -179.989 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 16653 NPrTT= 87321 LenC2= 14301 LenP2D= 45519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.71D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00256 0.01143 0.01370 0.01589 0.01653 0.01709 0.01796 0.01825 0.01888 0.01937 0.02009 0.02015 0.02028 0.02043 0.02054 0.02057 0.02105 0.02115 0.02119 0.02123 0.02128 0.02131 0.02134 0.02143 0.02153 0.02159 0.02186 0.02192 0.02196 0.02269 0.03917 0.04862 0.05758 0.06026 0.06612 0.09038 0.13553 0.15404 0.15929 0.15968 0.15994 0.15997 0.15998 0.16001 0.16005 0.16019 0.16062 0.16248 0.16495 0.19928 0.21142 0.22010 0.22083 0.22232 0.23181 0.23348 0.23545 0.23837 0.24036 0.24134 0.24710 0.24895 0.24949 0.24980 0.25229 0.25663 0.27102 0.27534 0.31019 0.33445 0.34152 0.34477 0.35055 0.35064 0.35140 0.35152 0.35184 0.35210 0.35256 0.35273 0.35321 0.35810 0.36003 0.37823 0.38855 0.39850 0.40140 0.41093 0.41563 0.42326 0.43609 0.44085 0.44281 0.45025 0.45180 0.45482 0.45598 0.45813 0.45973 0.46294 0.46577 0.46818 0.47145 0.47762 0.50237 0.50893 0.51644 0.53768 0.86109 0.90838 RFO step: Lambda=-8.47283112D-09. 1 2 0.00073862 0.00000015 0.00000009 0.00000005 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.86105 2.66259 2.36189 2.64378 1.87938 2.39313 2.66033 2.61688 1.93590 2.87556 2.84199 2.08301 2.70468 2.64315 2.63887 2.71870 2.73278 2.82110 2.64924 2.72433 2.68719 2.73328 2.05753 2.70729 2.70870 2.67893 2.69942 2.07179 2.64049 2.07116 2.67786 2.77762 2.69385 2.06869 2.06909 2.64320 2.07178 2.67056 2.07039 2.06876 2.68152 2.06678 2.06899 2.11882 1.89589 1.90520 2.24565 2.13217 1.97122 1.90675 1.78432 1.97406 1.93641 1.87982 2.07814 2.10965 2.09261 2.13533 1.90082 2.24684 2.11011 2.08917 2.08388 2.10678 2.09782 2.07511 1.88417 2.26478 2.13424 1.87489 2.18958 2.21854 2.07545 2.07214 2.13560 1.85970 2.07293 2.35055 2.10478 2.09240 2.08573 2.06184 2.04783 2.17088 2.10117 2.07868 2.10334 2.04863 2.07504 2.15951 2.10114 2.06873 2.11304 2.10211 2.08322 2.09775 2.10937 2.07391 2.09991 2.08106 2.10317 2.09894 2.10073 2.08531 2.09697 2.11159 2.06922 2.10237 2.11792 2.08701 2.07825 2.11366 1.99092 2.17861 -0.57298 1.64029 -2.65475 -2.88155 0.33463 0.00660 -3.13623 3.11979 -0.00167 -0.04104 3.12069 0.00108 3.14137 -3.12276 0.01752 0.46066 -2.76119 -1.71641 1.34493 2.45220 -0.76965 -1.46575 1.65142 0.74590 -2.42011 2.89217 -0.27385 -0.13637 3.01270 3.08468 -0.04944 -3.03743 0.07838 0.02325 3.13906 0.00155 3.12406 -3.11823 0.00427 -0.13076 3.10132 3.00338 -0.04773 0.03841 -3.10154 -3.09582 0.04742 0.03430 -3.02758 3.08657 0.02469 0.01094 3.12726 -3.04180 0.07453 -0.00012 -3.13928 -3.14053 0.00350 3.13977 -0.00281 -0.00329 3.13731 -0.00088 3.13771 -3.12297 0.01562 -0.00124 3.14013 3.13865 -0.00316 -0.01096 3.13206 3.13233 -0.00784 -0.00129 3.13703 -3.13961 -0.00128 0.01444 3.14085 -3.10146 0.02494 -0.02527 3.13164 3.11655 -0.00973 0.00096 -3.13945 -3.13959 0.00319 3.13208 -0.01080 -0.01057 3.12973 0.02638 -3.13580 -3.08930 0.03171 -0.02610 3.13622 3.11405 -0.00682 -0.00095 3.13934 -3.13929 0.00101 0.00114 -3.13916 3.14152 0.00122 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00000 -0.00002 -0.00008 -0.00012 -0.00009 -0.00013 0.00002 0.00003 0.00003 0.00004 0.00013 0.00011 0.00004 0.00002 -0.00007 -0.00010 0.00005 0.00001 -0.00006 -0.00004 -0.00007 -0.00005 -0.00004 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00009 0.00007 -0.00011 0.00004 -0.00006 -0.00004 0.00000 0.00001 0.00007 0.00005 0.00004 0.00002 -0.00005 -0.00002 -0.00002 0.00001 -0.00002 0.00007 -0.00006 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00008 0.00008 -0.00007 -0.00007 -0.00001 -0.00001 -0.00004 -0.00004 0.00012 -0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00001 0.00000 0.00001 -0.00001 -0.00011 -0.00002 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0.00008 0.00009 -0.00001 -0.00001 -0.00006 -0.00007 0.00005 0.00005 -0.00004 -0.00004 -0.00012 -0.00013 -0.00004 -0.00003 -0.00005 -0.00005 0.00003 0.00002 0.00004 0.00003 -0.00005 0.00006 -0.00005 0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00004 0.00003 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00007 -0.00003 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00007 0.00006 -0.00004 -0.00005 -0.00002 -0.00002 -0.00004 -0.00004 2.86117 2.66256 2.36190 2.64375 1.87937 2.39313 2.66033 2.61687 1.93591 2.87555 2.84196 2.08299 2.70468 2.64315 2.63888 2.71869 2.73276 2.82112 2.64923 2.72433 2.68719 2.73327 2.05753 2.70729 2.70870 2.67893 2.69942 2.07179 2.64049 2.07115 2.67785 2.77762 2.69384 2.06869 2.06909 2.64321 2.07178 2.67056 2.07038 2.06876 2.68151 2.06678 2.06899 2.11869 1.89590 1.90520 2.24566 2.13216 1.97112 1.90673 1.78428 1.97408 1.93643 1.87994 2.07810 2.10969 2.09261 2.13529 1.90082 2.24688 2.11010 2.08917 2.08390 2.10678 2.09781 2.07512 1.88417 2.26478 2.13423 1.87488 2.18958 2.21855 2.07545 2.07214 2.13559 1.85970 2.07293 2.35055 2.10478 2.09240 2.08572 2.06189 2.04779 2.17086 2.10117 2.07868 2.10334 2.04863 2.07505 2.15950 2.10114 2.06873 2.11303 2.10211 2.08321 2.09777 2.10936 2.07391 2.09992 2.08106 2.10317 2.09895 2.10073 2.08529 2.09698 2.11160 2.06923 2.10236 2.11791 2.08701 2.07826 2.11366 1.99092 2.17860 -0.57371 1.63949 -2.65545 -2.88098 0.33524 0.00654 -3.13619 3.11983 -0.00160 -0.04089 3.12087 0.00099 3.14137 -3.12297 0.01742 0.46109 -2.76083 -1.71588 1.34539 2.45254 -0.76938 -1.46527 1.65186 0.74625 -2.41981 2.89265 -0.27341 -0.13641 3.01262 3.08471 -0.04945 -3.03734 0.07843 0.02326 3.13903 0.00154 3.12412 -3.11821 0.00438 -0.13088 3.10125 3.00330 -0.04775 0.03844 -3.10150 -3.09583 0.04741 0.03412 -3.02772 3.08633 0.02450 0.01098 3.12730 -3.04171 0.07462 -0.00004 -3.13920 -3.14054 0.00349 3.13971 -0.00288 -0.00324 3.13736 -0.00092 3.13767 -3.12310 0.01549 -0.00129 3.14010 3.13859 -0.00321 -0.01093 3.13208 3.13237 -0.00781 -0.00135 3.13709 -3.13965 -0.00122 0.01441 3.14082 -3.10146 0.02495 -0.02522 3.13168 3.11658 -0.00970 0.00092 -3.13946 -3.13962 0.00318 3.13206 -0.01073 -0.01060 3.12980 0.02636 -3.13583 -3.08931 0.03168 -0.02612 3.13621 3.11404 -0.00682 -0.00089 3.13941 -3.13933 0.00096 0.00112 -3.13918 3.14148 0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.002888 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.506910e-08 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 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 6 16 16 26 39 26 8 11 28 7 8 27 9 15 12 10 13 16 19 14 18 14 29 17 21 22 20 30 20 31 24 26 23 32 33 23 34 25 35 36 25 37 38 1.514 1.409 1.2499 1.399 0.9945 1.2664 1.4078 1.3848 1.0244 1.5217 1.5039 1.1023 1.4313 1.3987 1.3964 1.4387 1.4461 1.4929 1.4019 1.4417 1.422 1.4464 1.0888 1.4326 1.4334 1.4176 1.4285 1.0963 1.3973 1.096 1.4171 1.4699 1.4255 1.0947 1.0949 1.3987 1.0963 1.4132 1.0956 1.0947 1.419 1.0937 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 26 8 8 11 1 1 1 7 7 8 6 6 9 5 5 6 7 7 10 9 9 16 5 5 14 8 8 14 9 9 17 11 11 12 7 7 20 1 1 2 13 13 20 11 11 24 10 10 23 15 15 17 13 13 23 14 14 25 19 19 21 18 18 25 22 22 24 3 3 4 1 3 5 5 5 6 6 6 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 16 39 11 28 28 7 8 27 8 27 27 9 15 15 6 12 12 10 13 13 16 19 19 14 18 18 14 29 29 17 21 21 12 22 22 20 30 30 2 10 10 20 31 31 24 26 26 23 32 32 17 33 33 23 34 34 25 35 35 21 36 36 25 37 37 24 38 38 4 18 18 121.3997 108.6264 109.1602 128.6665 122.1641 112.9428 109.2488 102.2338 113.1051 110.9479 107.7057 119.0685 120.8743 119.8975 122.3451 108.9087 128.7343 120.9004 119.7005 119.3977 120.7095 120.1965 118.8949 107.9549 129.7622 122.2828 107.423 125.4538 127.113 118.9143 118.725 122.3606 106.5531 118.7701 134.6767 120.5948 119.8854 119.5034 118.1347 117.3318 124.3822 120.3883 119.0994 120.5123 117.3777 118.8912 123.7311 120.3862 118.5293 121.0683 120.4422 119.3597 120.1923 120.8578 118.8263 120.3158 119.2361 120.503 120.2606 120.363 119.4792 120.1473 120.9852 118.5577 120.4571 121.3479 119.5769 119.0752 121.1036 114.0713 124.8251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 16 16 16 6 6 39 39 11 11 28 28 8 8 28 28 1 1 8 8 27 27 1 1 7 7 27 27 6 6 15 15 6 6 9 9 5 5 6 6 7 7 13 13 7 7 10 10 9 9 19 19 9 9 16 16 5 5 18 18 5 5 14 14 8 8 29 29 9 9 21 21 9 9 17 17 11 11 12 12 7 7 30 30 13 13 31 31 11 11 26 26 11 11 24 24 10 10 32 32 13 13 34 34 14 14 35 35 18 18 37 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 6 6 6 16 16 26 26 8 8 8 8 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 15 15 15 15 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 19 19 19 19 14 14 14 14 18 18 18 18 14 14 14 14 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 26 26 26 26 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 7 8 27 2 10 4 18 6 12 6 12 14 18 14 18 9 15 9 15 9 15 5 12 5 12 5 12 10 13 10 13 20 30 20 30 14 29 14 29 16 19 16 19 17 21 17 21 1 2 1 2 23 32 23 32 12 22 12 22 24 26 24 26 11 22 11 22 20 31 20 31 23 34 23 34 25 35 25 35 17 33 17 33 15 33 15 33 25 37 25 37 3 4 3 4 21 36 21 36 19 36 19 36 24 38 24 38 22 38 22 -32.8291 93.9817 -152.1061 -165.1007 19.1729 0.3779 -179.6929 178.7508 -0.0954 -2.3516 178.8021 0.0619 179.9871 -178.9212 1.0039 26.394 -158.2044 -98.3428 77.0588 140.5006 -44.0977 -83.9816 94.6192 42.7369 -138.6624 165.709 -15.6902 -7.8135 172.6149 176.739 -2.8326 -174.0318 4.4908 1.332 179.8547 0.0891 178.9953 -178.6614 0.2449 -7.4919 177.6927 172.081 -2.7345 2.2009 -177.7052 -177.3772 2.7167 1.9653 -173.4676 176.8473 1.4144 0.6269 179.179 -174.282 4.2701 -0.0069 -179.8676 -179.9389 0.2005 179.8958 -0.1612 -0.1884 179.7545 -0.0505 179.7777 -178.9333 0.8949 -0.0713 179.9163 179.8312 -0.1812 -0.6279 179.4537 179.4694 -0.4489 -0.0741 179.7388 -179.8862 -0.0734 0.8274 179.9573 -177.7008 1.429 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13226 0.85937 0.94237 0.88073 1.21117 1.09805 1.15986 0.36132 0.21725 0.33848 1.13248 0.85918 0.97466 0.84791 1.15318 1.10702 1.13487 0.39813 0.32790 0.27485 1.13227 0.85946 0.94864 0.87391 1.19715 1.04231 1.24164 0.40787 0.24595 0.47688 1.13246 0.85924 0.96788 0.85443 1.07431 1.26019 1.06772 0.23707 0.42867 0.39649 1.15906 0.83107 0.82831 0.72635 0.99760 1.02961 1.12846 0.15540 0.17053 0.39616 1.17429 0.81381 0.73610 0.69600 0.91289 0.89700 0.80498 0.07537 0.24476 0.10070 1.17426 0.81376 0.75028 0.37994 0.85457 0.88602 0.89098 0.00043 -0.09500 -0.04554 1.17426 0.81398 0.76140 0.25307 0.93331 0.83913 0.84484 -0.18839 -0.14953 0.14995 1.17422 0.81358 0.75138 0.44133 0.86343 0.88475 0.91886 0.10927 0.05544 -0.03458 1.17423 0.81377 0.74890 0.47064 0.86232 0.89470 0.89602 0.12289 0.01164 -0.01945 1.17423 0.81371 0.76065 0.28822 0.83587 0.95518 0.84658 0.04907 0.06253 0.15968 1.17421 0.81405 0.73535 0.59555 0.89259 0.93950 0.84727 0.12380 0.24904 0.25460 1.17426 0.81373 0.75948 0.37693 0.85695 0.88749 0.91034 -0.02410 -0.00165 -0.20897 1.17424 0.81390 0.75607 0.35295 0.93772 0.90134 0.82659 -0.10105 -0.16754 0.17313 1.17432 0.81398 0.75144 0.54829 0.85770 0.88348 0.89885 0.20367 0.21212 0.06363 1.17444 0.81383 0.79731 0.20405 0.80226 0.79755 0.91193 0.15603 0.10914 0.11939 1.17434 0.81395 0.75184 0.57245 0.85141 0.87004 0.91184 0.21517 0.15684 0.15106 1.17418 0.81389 0.74824 0.41589 0.93511 0.88840 0.85320 -0.16548 0.01256 0.20625 1.17437 0.81395 0.75680 0.55887 0.82346 0.87075 0.92899 0.12891 0.16430 0.14108 1.17436 0.81410 0.75446 0.51858 0.84070 0.87926 0.91370 0.09813 0.13126 0.11468 1.17436 0.81393 0.75540 0.55731 0.84001 0.86454 0.92115 0.17848 0.13706 0.20421 1.17438 0.81400 0.75443 0.55827 0.91906 0.93240 0.76509 0.08347 0.21056 0.22580 1.17436 0.81409 0.75437 0.52661 0.85052 0.88243 0.90061 0.18030 0.16625 -0.01982 1.17435 0.81396 0.75373 0.57212 0.92793 0.93138 0.76907 0.09436 0.07507 0.21387 1.17434 0.81411 0.75205 0.51335 0.93978 0.90491 0.79227 0.15264 -0.02711 0.21666 1.17452 0.81377 0.80558 0.18193 0.83640 0.89595 0.75626 0.10940 0.13868 0.16413 0.51487 0.21049 0.48528 0.14652 0.51686 0.21583 0.51845 0.23056 0.51888 0.23217 0.51312 0.20617 0.51944 0.24093 0.51885 0.23175 0.51980 0.23155 0.51922 0.23860 0.51475 0.20950 0.51945 0.24630 0.47661 0.13708 0.5110 -1.8482 5.2908 5.6275 -127.7208 -129.9127 -158.9812 1.7917 9.7220 6.1919 11.1508 8.9588 -20.1096 1.7917 9.7220 6.1919 -7.2018 19.3058 75.3053 -26.1555 37.6245 40.9461 8.7909 -15.9435 12.4370 -12.8409 -7468.2156 -1865.2364 -1830.6379 245.3704 67.2462 -121.4909 94.9290 149.0149 24.7398 -1474.7033 -1604.3716 -599.3193 80.3771 -47.9030 -84.7071 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 0 330.22899999999976 AuxInfo=1/0/N:20,23,25,17,21,22,15,19,24,12,13,14,7,10,18,8,9,11,6,26,16,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:39OO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s7;s9;s5;s8;s9;s11s12;s7;s1s2s10;s13;s11;s10;s15s17;s13;s14;s19s21;s18;s22s24;s3s4s18;s6;s5;s12;s15;s17;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282146 0.000000 7.404125 7.762023 0.000000 5.503671 5.861196 2.321964 0.000000 3.270774 4.540003 4.413164 2.807411 0.000000 1.514002 3.661402 6.936567 5.064633 2.551294 0.000000 2.530580 4.189478 7.017698 4.925249 3.012463 1.521681 0.000000 2.460741 4.304290 5.761029 4.205290 1.407786 1.503917 2.524554 0.000000 2.874849 3.705926 6.964932 4.690835 3.497739 2.545646 1.431257 3.443997 0.000000 2.478990 2.428605 7.000902 4.753783 3.724757 2.916201 2.496636 3.742209 1.438676 0.000000 4.394217 5.585545 3.715056 2.887435 1.384792 3.709591 4.317413 2.275784 4.873315 5.056098 0.000000 3.428761 5.280855 6.028469 4.949369 2.281669 2.615323 3.779480 1.396432 4.821991 5.089582 2.314856 0.000000 4.315542 4.907513 7.326014 5.047065 4.489597 3.872430 2.488131 4.651779 1.446127 2.490700 5.789234 6.007427 0.000000 4.499122 6.007370 4.915370 4.328993 2.286234 3.767442 4.711938 2.291638 5.568779 5.784995 1.441655 1.446387 6.626807 0.000000 3.807886 5.580613 7.464101 5.504126 3.731193 2.540913 1.398696 3.258448 2.449598 3.768859 4.848917 4.261166 2.845932 5.144439 0.000000 1.408982 1.249859 7.261029 5.218227 3.653807 2.549558 2.941177 3.350873 2.547952 1.492860 4.857296 4.495799 3.861557 5.311579 4.334521 0.000000 5.172737 6.158709 7.749521 5.614712 4.989801 4.365508 2.848373 5.072691 2.479343 3.791860 6.180382 6.300469 1.432636 6.919811 2.452662 5.021897 0.000000 5.644179 6.511512 2.407330 2.426975 2.541400 5.046092 5.473186 3.669871 5.822115 5.946927 1.422000 3.678309 6.545422 2.508045 5.944080 5.890106 6.930654 0.000000 3.752033 2.882877 7.324477 5.094659 4.769034 4.313547 3.773289 5.027060 2.462524 1.401915 6.020045 6.367926 2.854668 6.915098 4.912079 2.493303 4.286810 6.690559 0.000000 4.970590 6.431312 7.826749 5.833224 4.680741 3.854931 2.455749 4.512041 2.839313 4.277176 5.778587 5.562503 2.455628 6.277717 1.428473 5.205673 1.397287 6.670404 5.119613 0.000000 5.147161 5.120398 7.634814 5.368199 5.392789 5.018001 3.786532 5.744050 2.477566 2.841848 6.652777 7.131365 1.433385 7.640374 4.278719 4.329655 2.511038 7.230887 2.450365 3.779721 0.000000 5.824100 7.237901 5.118622 5.154672 3.613906 5.147883 6.107681 3.696530 6.976137 7.169566 2.460756 2.642927 7.995155 1.417630 6.440505 6.643948 8.228320 2.883729 8.256483 7.537188 8.989786 0.000000 4.928538 4.303349 7.621059 5.378324 5.502727 5.192160 4.277457 5.893855 2.846652 2.453411 6.744445 7.279402 2.463269 7.758241 5.116484 3.809094 3.784790 7.285438 1.425522 4.918729 1.398724 9.097564 0.000000 6.725406 7.646921 2.829128 3.714805 3.762099 6.121463 6.694106 4.651168 7.167950 7.290084 2.425576 4.257788 7.920649 2.843905 7.076941 7.099057 8.229355 1.417063 8.064257 7.854049 8.642261 2.469243 8.696625 0.000000 6.796663 7.958232 4.248041 4.894799 4.168220 6.159273 6.955412 4.657838 7.654733 7.809129 2.801879 3.857417 8.547274 2.442082 7.284267 7.415661 8.794871 2.468200 8.746020 8.227785 9.416546 1.413200 9.496427 1.418997 0.000000 6.041615 6.556143 1.399030 1.266388 3.026062 5.539056 5.646853 4.394644 5.657931 5.731152 2.490431 4.786320 6.139605 3.834194 6.152613 5.962882 6.601990 1.469854 6.201691 6.619930 6.581343 4.352587 6.597959 2.545931 3.838275 0.000000 2.052924 4.326216 7.822068 6.063794 3.414376 1.102282 2.174831 2.117810 3.380854 3.826829 4.380186 2.728859 4.617679 4.096863 2.767906 3.324984 4.909861 5.779122 5.224398 4.168374 5.840270 5.366897 6.087896 6.710974 6.536586 6.436189 0.000000 3.466923 4.371832 4.185442 2.173625 1.024433 2.891332 2.911188 2.198508 2.990099 3.191974 2.116013 3.278689 3.807703 3.263388 3.695548 3.470986 4.433527 2.848682 4.050509 4.395137 4.554764 4.523636 4.648874 4.224501 4.888047 2.802779 3.903746 0.000000 3.710691 5.692677 7.072796 6.036078 3.330714 2.982769 4.264029 2.213449 5.431325 5.706315 3.373942 1.088800 6.657195 2.275519 4.648603 4.965559 6.886426 4.692835 7.041460 6.025160 7.841326 3.103285 8.001970 5.108579 4.468560 5.858879 2.680390 4.297655 0.000000 4.168296 6.194167 7.780983 6.024838 3.973379 2.750298 2.164822 3.271870 3.445131 4.657519 4.886578 3.946862 3.941962 4.898940 1.096343 4.974037 3.438254 6.048701 5.889681 2.187471 5.374709 6.087139 6.187505 7.022855 7.035955 6.483136 2.613464 4.193597 4.151199 0.000000 6.238686 7.078308 8.264443 6.203566 5.934429 5.460471 3.944286 6.119680 3.470667 4.672611 7.065013 7.330000 2.186531 7.872199 3.449983 5.993529 1.096008 7.689975 4.928258 2.169963 2.744565 9.141952 4.136741 8.980577 9.624111 7.226493 5.991870 5.309230 7.934209 4.346573 0.000000 4.067204 2.549038 7.643441 5.547288 5.307792 4.922530 4.645651 5.567492 3.446247 2.151672 6.464579 6.826058 3.948860 7.331984 5.876129 2.669845 5.380620 7.079290 1.094703 6.183041 3.445628 8.619295 2.200257 8.401054 9.078312 6.590041 5.809966 4.647763 7.474313 6.801613 6.008762 0.000000 5.937238 7.500757 8.401673 6.561696 5.469571 4.722632 3.438811 5.277836 3.934067 5.371790 6.432794 6.171332 3.450338 6.845253 2.184733 6.268759 2.165651 7.272873 6.191317 1.094914 4.672480 8.008816 5.899273 8.363945 8.685688 7.263158 4.882147 5.256845 6.561831 2.505334 2.504411 7.262451 0.000000 6.217279 6.194016 8.147254 5.971856 6.272478 5.994941 4.667417 6.684689 3.467920 3.938126 7.476562 8.053642 2.184479 8.508995 4.920382 5.425016 2.740214 7.954696 3.446618 4.130184 1.096340 9.829068 2.169443 9.353717 10.190045 7.198849 6.776900 5.404893 8.775353 5.998703 2.516554 4.356799 4.841516 0.000000 6.264591 7.792469 6.186183 6.231087 4.474047 5.606036 6.682147 4.268334 7.670783 7.877206 3.462638 2.991896 8.747044 2.187859 6.955720 7.230221 8.931310 3.979223 9.034533 8.128429 9.810235 1.095601 9.930772 3.459296 2.181275 5.448187 5.622093 5.441654 3.064226 6.464582 9.872303 9.382541 8.544315 10.671076 0.000000 5.891645 4.958947 8.118265 5.982494 6.437739 6.253844 5.371995 6.912013 3.941307 3.438411 7.618319 8.285158 3.455763 8.694690 6.187228 4.674206 4.673895 8.038604 2.183235 5.896869 2.166319 10.001633 1.094741 9.438799 10.317801 7.220567 7.156028 5.542539 9.029641 7.265460 4.843644 2.529407 6.828746 2.501933 10.865849 0.000000 7.693529 8.452903 2.476460 4.032381 4.682526 7.125292 7.607196 5.680275 7.974595 8.068222 3.416306 5.348628 8.624034 3.937578 7.970509 7.955756 8.930247 2.164717 8.720803 8.639049 9.240062 3.457961 9.272890 1.093691 2.187018 2.768506 7.761366 4.996817 6.200371 7.962889 9.604426 9.024795 9.122385 9.885558 4.359175 9.935321 0.000000 7.813074 8.954634 4.882121 5.851088 5.262035 7.192536 8.020388 5.698766 8.746494 8.893668 3.896629 4.790637 9.631858 3.434251 8.303697 8.459574 9.845393 3.449923 9.821267 9.242450 10.500082 2.173313 10.576282 2.173075 1.094864 4.715864 7.504374 5.977251 5.264240 7.993265 10.657257 10.124999 9.648071 11.259521 2.505733 11.382313 2.505477 0.000000 7.762309 7.930267 0.994524 2.375129 4.914054 7.350588 7.271163 6.309368 7.036366 7.041095 4.440179 6.743562 7.240633 5.736538 7.728327 7.455118 7.699404 3.253228 7.184918 7.941652 7.377635 6.055419 7.337239 3.817438 5.235299 1.958357 8.300770 4.490146 7.813073 8.158773 8.113616 7.492006 8.529547 7.798190 7.134361 7.723391 3.446376 5.875058 0.000000 0.3239192 0.1455739 0.1350735 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= 282 282 282 282 282 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 16653 NPrTT= 87321 LenC2= 14383 LenP2D= 45626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.89D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 282 282 282 282 282 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1161.81555417603 -1161.93884767614 -0.123293500111 -1162.01468505859 -0.075837382456 -1161.42754887988 0.587136178709 -1162.19798090161 -0.770432021724 -1162.23350097824 -0.035520076628 -1162.24291442425 -0.009413446016 -1162.24387076550 -0.000956341249 -1162.24393446370 -0.000063698195 -1162.24395545189 -0.000020988190 -1162.24358403484 0.000371417048 -1162.24358458116 -0.000000546325 -1162.24358438457 0.000000196589 -1162.24358512763 -0.000000743056 -1162.24358517511 -0.000000047478 -1162.24358517633 -0.000000001221 -1162.24358517675 -0.000000000420 -1162.24358517678 -0.000000000031 -1162.24358517673 0.000000000047 -1162.24358518 19 1.158561773586e+03 -7.090598966942e+03 2.580365767170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290189. IVT= 268020 IEndB= 268020 NGot= 4160749568 MDV= 3318279188 LenX= 3318279188 LenY= 3318196951 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01028281e-01 -7.27125876e-01 2.08155599e+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 8 8 8 8 7 6 6 6 6 6 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 -0.010968180 -0.011835428 -0.028446846 -0.003465176 0.018414734 -0.038173800 -0.025572333 0.010771323 0.007850552 0.040019685 0.010803615 -0.002501750 0.004622798 0.026376410 0.009386612 -0.001425287 -0.009277206 0.008855997 -0.007430363 -0.018937348 0.009375331 0.005166214 -0.018649248 -0.003056479 -0.000526767 -0.002514807 0.004670953 0.007691482 0.020468853 -0.015509387 0.013696978 0.021909728 0.004526017 -0.002327219 -0.026388009 -0.007622539 0.005295953 0.000081303 0.009935160 -0.020375042 -0.022226348 -0.003490044 -0.012950241 -0.001343607 -0.022310049 0.020328646 0.006552160 0.028854348 -0.001755387 -0.013445024 0.017071664 -0.006946932 0.007077466 0.003147626 -0.008745262 -0.001358564 -0.014555950 0.012073050 0.003473735 0.016242536 0.013913962 0.017350055 -0.001294412 -0.001335163 -0.006647652 -0.001787470 0.011211228 0.002974645 0.016613964 -0.012714087 0.005779620 0.004038650 -0.006189786 -0.014547253 -0.003764810 -0.009702785 -0.013033222 -0.003053645 -0.004230502 -0.004649120 -0.003057226 0.001063366 0.011110425 0.003174550 0.000070446 -0.004596170 -0.002149237 -0.005218515 -0.003741404 -0.001912620 0.004166030 0.003203661 0.003133686 -0.004072805 -0.000658747 -0.006930271 -0.000459542 -0.003779326 0.004619091 0.001963029 -0.001574012 0.005831161 -0.001455555 -0.006109421 -0.001871226 0.003665347 0.004579346 0.000125644 0.002657307 0.006875465 0.001860326 -0.005352708 -0.000887016 0.000500222 0.005614117 0.008396389 0.001673669 0.040019685 0.011764516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.26858041194 -1162.26859563575 -0.000015223814 -1162.26859552777 0.000000107976 -1162.26859568117 -0.000000153393 -1162.26859570328 -0.000000022114 -1162.26859570714 -0.000000003860 -1162.26859570731 -0.000000000166 -1162.26859570731 -0.000000000007 -1162.26859570727 0.000000000046 -1162.26859571 9 1.156739300616e+03 -7.054887743100e+03 2.563677331205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290189. IVT= 268020 IEndB= 268020 NGot= 4160749568 MDV= 3318279188 LenX= 3318279188 LenY= 3318196951 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 V V V V V -18.815499 -18.801271 -18.770654 -18.754170 -14.049961 -10.043990 -10.029263 -9.991284 -9.955244 -9.954961 -9.943615 -9.941640 -9.940075 -9.938815 -9.934398 -9.931439 -9.929784 -9.928423 -9.928238 -9.927626 -9.927495 -9.922857 -9.920730 -9.920409 -9.913514 -9.908717 -1.020538 -0.998213 -0.939076 -0.930917 -0.910867 -0.822756 -0.785059 -0.773735 -0.743953 -0.735088 -0.715144 -0.695052 -0.691527 -0.675455 -0.640563 -0.612552 -0.599036 -0.580841 -0.576171 -0.559892 -0.550523 -0.548725 -0.505085 -0.499843 -0.486638 -0.476646 -0.470735 -0.463721 -0.446938 -0.436091 -0.428296 -0.421260 -0.418406 -0.408587 -0.407297 -0.402436 -0.395049 -0.386588 -0.381045 -0.380066 -0.375095 -0.370767 -0.364391 -0.362761 -0.353470 -0.349117 -0.337593 -0.326890 -0.322082 -0.316395 -0.313879 -0.306682 -0.293053 -0.281434 -0.274190 -0.263107 -0.254269 -0.244349 -0.242656 -0.225611 -0.219878 -0.212133 -0.201562 -0.108044 -0.097375 -0.064148 -0.061087 -0.033804 -0.021422 -0.001457 0.018562 0.034832 0.036861 0.064071 0.073989 0.090179 0.091242 0.096206 0.105264 0.110224 0.112648 0.114953 0.118201 0.124105 0.128226 0.131667 0.138823 0.144589 0.149581 0.152600 0.161434 0.172549 0.179900 0.183075 0.183680 0.194078 0.202805 0.204223 0.209270 0.215397 0.219429 0.229099 0.232624 0.239743 0.250545 0.254452 0.257310 0.258305 0.266543 0.272510 0.277029 0.281514 0.286747 0.289646 0.298563 0.307222 0.308745 0.313086 0.317799 0.323629 0.326405 0.334564 0.336251 0.343035 0.344631 0.350824 0.354166 0.355399 0.359972 0.364785 0.370577 0.371670 0.374634 0.378575 0.383718 0.388972 0.390070 0.391254 0.406046 0.406794 0.410508 0.419093 0.420544 0.422168 0.428898 0.434839 0.441513 0.452739 0.458919 0.464527 0.470413 0.472284 0.483730 0.492681 0.509037 0.513151 0.525349 0.526268 0.547126 0.557209 0.563537 0.578140 0.581928 0.592493 0.595326 0.597907 0.608724 0.610303 0.622830 0.624103 0.635547 0.643813 0.651195 0.663043 0.669325 0.679092 0.694661 0.704972 0.720337 0.741902 0.752521 0.761131 0.762175 0.779600 0.788657 0.797419 0.809525 0.829222 0.831582 0.835295 0.858822 0.882383 0.894413 0.904465 0.918893 0.926622 0.932987 0.942104 0.962944 0.972967 0.983236 0.983744 0.991764 1.005793 1.014554 1.025357 1.025712 1.048968 1.063594 1.083047 1.094775 1.117214 1.141199 1.149699 1.159125 1.172992 1.184662 1.192586 1.199870 1.222628 1.248877 1.266458 1.273008 1.296982 1.346956 1.349031 1.424182 1.435911 1.451826 1.541513 1.594441 1.675424 1.720771 1.780937 22.234620 22.327244 22.468029 22.476428 22.493569 22.506208 22.562660 22.564741 22.588673 22.591464 22.602537 22.639235 22.653423 22.665067 22.685837 22.704619 22.720664 22.741452 22.753123 22.781239 22.785101 31.524888 41.458726 41.519993 41.538495 41.572904 29.116130 29.115266 29.117463 29.116888 22.043935 15.956488 15.955925 15.957332 15.952282 15.955208 15.951713 15.952634 15.953129 15.952228 15.952909 15.954173 15.954299 15.954101 15.955211 15.955439 15.954551 15.955146 15.953264 15.954944 15.955896 15.953884 2.500480 2.480169 2.784751 2.650695 1.938983 1.518173 1.566227 1.552767 1.667860 1.640658 1.665324 1.658106 1.703315 1.704196 1.695595 1.758670 1.620825 1.511989 1.567361 1.683495 1.576335 1.514620 1.533964 1.484465 1.482660 1.602735 1.457233 1.442043 1.432972 1.318529 2.019784 1.403630 1.348153 1.372050 1.414257 1.746270 1.512361 1.704584 1.343061 1.389406 1.399457 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13245 0.85920 0.95408 0.90654 1.21231 1.08183 1.10573 0.39866 0.24184 0.32409 1.13254 0.85913 0.97853 0.85785 1.09829 1.16391 1.10764 0.38811 0.37962 0.25346 1.13235 0.85939 0.95258 0.89237 1.18439 1.04358 1.21978 0.41482 0.27097 0.45999 1.13251 0.85921 0.96974 0.86765 1.04321 1.24708 1.08961 0.22465 0.45326 0.41236 1.15913 0.83106 0.82651 0.75502 0.98756 1.02781 1.10724 0.15942 0.22607 0.38324 1.17439 0.81381 0.72949 0.76403 0.88139 0.92908 0.76147 0.06804 0.25001 0.09511 1.17431 0.81380 0.74945 0.40934 0.83319 0.88399 0.89124 0.03351 -0.13773 -0.06027 1.17437 0.81404 0.76116 0.29060 0.92531 0.81016 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0.11829 1.17440 0.81396 0.75527 0.56961 0.80599 0.87441 0.92316 0.20213 0.11917 0.19621 1.17441 0.81403 0.75418 0.57069 0.91744 0.90529 0.77830 0.07727 0.19997 0.22603 1.17440 0.81413 0.75429 0.53940 0.81304 0.90187 0.89539 0.19707 0.15932 -0.01964 1.17440 0.81400 0.75333 0.58768 0.91694 0.90615 0.77833 0.08561 0.11911 0.20358 1.17438 0.81416 0.75190 0.52472 0.93857 0.87794 0.79783 0.14900 0.00393 0.19558 1.17463 0.81379 0.80377 0.24073 0.83894 0.84698 0.75728 0.10635 0.12782 0.16738 0.51198 0.22327 0.47380 0.13676 0.51247 0.22102 0.51446 0.23813 0.51467 0.23955 0.50917 0.21407 0.51513 0.25122 0.51465 0.23964 0.51486 0.23868 0.51466 0.24807 0.51172 0.21977 0.51517 0.25529 0.47208 0.14299 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 O O O O N C C C C C 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 -0.216727 -0.219094 -0.430211 -0.299276 -0.463047 -0.466806 0.409169 0.521608 0.042484 0.072654 0.053726 -0.568992 0.434309 0.315110 -0.420504 0.111678 -0.454459 0.169322 -0.366754 -0.234909 -0.434328 -0.417616 -0.229265 -0.339131 -0.228010 0.122340 0.264743 0.389437 0.266516 0.247403 0.245778 0.276758 0.233657 0.245711 0.246461 0.237274 0.268514 0.229546 0.384933 0.00000 -7.33907089e-03 -3.25044461e-01 2.24082932e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0187 -0.8262 5.6956 5.7553 -131.4986 -128.3012 -160.4499 6.0253 13.9730 4.1821 8.5846 11.7820 -20.3666 6.0253 13.9730 4.1821 -39.0469 36.8981 91.2816 -7.9622 33.7167 27.9749 -1.0561 3.6551 11.4599 -22.3716 -7068.5595 -1916.3105 -2117.2897 278.8938 101.3763 -22.6451 -25.2842 141.8720 -125.0775 -1479.7983 -1567.0234 -613.8497 47.1534 -38.4435 -40.9128 0 -1162.2685957 3.929E-9 9.12E-6 6.3824442,8.7596469,-15.1420911,4.4796495,10.3885542,3.1092805 C01 [X(C21H13N1O4)] -0.0073391 -0.3250445 2.2408293 @ 0.000025675 0.000035129 -0.000022248 -0.000002841 0.000009395 0.000000407 0.000009319 -0.000002818 -0.000005759 0.000001315 0.000001927 -0.000004549 0.000000264 -0.000006712 -0.000011585 -0.000032899 -0.000028910 0.000039169 0.000007501 0.000010765 -0.000009219 0.000000004 0.000005452 -0.000002278 0.000004638 0.000008635 0.000001541 -0.000005227 -0.000010220 0.000003670 -0.000000168 -0.000008384 0.000004897 -0.000007565 0.000003769 0.000000831 -0.000009243 -0.000003186 -0.000008689 0.000004570 0.000008008 0.000000908 0.000005617 -0.000000635 0.000006732 -0.000005789 -0.000027691 0.000000690 0.000003205 0.000004642 -0.000000818 0.000007691 0.000004659 -0.000005312 0.000005292 -0.000000314 0.000010931 -0.000004483 -0.000001106 -0.000001655 -0.000001186 -0.000007117 0.000008459 0.000003139 0.000003271 -0.000010967 -0.000002728 -0.000000238 -0.000005531 0.000005773 -0.000002407 -0.000001452 -0.000003479 0.000007869 0.000003982 -0.000016337 -0.000002286 0.000014501 0.000011744 0.000010252 -0.000003570 0.000002058 0.000001370 -0.000000251 0.000002174 0.000000207 0.000000557 0.000000436 -0.000000012 0.000000472 -0.000001209 -0.000003156 -0.000000743 0.000000468 0.000001155 0.000003845 -0.000003973 -0.000001474 -0.000001981 -0.000001613 -0.000001793 0.000000408 0.000000806 0.000000835 0.000000671 -0.000000243 -0.000001515 0.000000191 -0.000002533 -0.000000663 -0.000002338 0.000002123 -0.000000758 -0.000001795 -0.000002294 -0.000005944 -0.000002123 330.22899999999976 AuxInfo=1/0/N:20,23,25,17,21,22,15,19,24,12,13,14,7,10,18,8,9,11,6,26,16,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:39OO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s7;s9;s5;s8;s9;s11s12;s7;s1s2s10;s13;s11;s10;s15s17;s13;s14;s19s21;s18;s22s24;s3s4s18;s6;s5;s12;s15;s17;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000094093 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:20,23,25,17,21,22,15,19,24,12,13,14,7,10,18,8,9,11,6,26,16,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:39OO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s7;s9;s5;s8;s9;s11s12;s7;s1s2s10;s13;s11;s10;s15s17;s13;s14;s19s21;s18;s22s24;s3s4s18;s6;s5;s12;s15;s17;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24557.inp" -scrdir="/scratch/" chk=000094093-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094093 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 16 16 16 16 14 12 12 12 12 12 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 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 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 0 0 0 0 2 0 0 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 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| 0.000220 0.000046 0.098541 0.027669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.471140e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2172.2024976003 286 676 286 89 89 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 39 39 39 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 0 330.22899999999976 AuxInfo=1/0/N:20,23,25,17,21,22,15,19,24,12,13,14,7,10,18,8,9,11,6,26,16,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:39OO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s7;s9;s5;s8;s9;s11s12;s7;s1s2s10;s13;s11;s10;s15s17;s13;s14;s19s21;s18;s22s24;s3s4s18;s6;s5;s12;s15;s17;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282145 0.000000 7.404126 7.762023 0.000000 5.503671 5.861196 2.321964 0.000000 3.270774 4.540003 4.413164 2.807411 0.000000 1.514002 3.661402 6.936567 5.064633 2.551294 0.000000 2.530580 4.189478 7.017699 4.925249 3.012463 1.521681 0.000000 2.460742 4.304291 5.761029 4.205291 1.407786 1.503917 2.524554 0.000000 2.874848 3.705925 6.964932 4.690835 3.497739 2.545646 1.431258 3.443998 0.000000 2.478991 2.428606 7.000902 4.753784 3.724758 2.916201 2.496636 3.742210 1.438675 0.000000 4.394217 5.585545 3.715056 2.887435 1.384792 3.709592 4.317413 2.275785 4.873315 5.056099 0.000000 3.428762 5.280856 6.028469 4.949369 2.281669 2.615324 3.779480 1.396432 4.821991 5.089582 2.314856 0.000000 4.315542 4.907514 7.326014 5.047065 4.489597 3.872430 2.488131 4.651779 1.446128 2.490700 5.789234 6.007427 0.000000 4.499123 6.007370 4.915370 4.328993 2.286234 3.767442 4.711939 2.291637 5.568779 5.784995 1.441655 1.446387 6.626807 0.000000 3.807886 5.580612 7.464101 5.504126 3.731193 2.540912 1.398696 3.258448 2.449598 3.768859 4.848917 4.261166 2.845931 5.144439 0.000000 1.408982 1.249859 7.261029 5.218226 3.653806 2.549558 2.941177 3.350873 2.547952 1.492861 4.857296 4.495799 3.861557 5.311579 4.334521 0.000000 5.172738 6.158710 7.749522 5.614713 4.989801 4.365508 2.848374 5.072692 2.479344 3.791860 6.180383 6.300470 1.432636 6.919812 2.452662 5.021898 0.000000 5.644179 6.511513 2.407330 2.426976 2.541400 5.046092 5.473187 3.669871 5.822116 5.946927 1.422000 3.678309 6.545422 2.508045 5.944080 5.890106 6.930655 0.000000 3.752032 2.882878 7.324476 5.094658 4.769034 4.313546 3.773289 5.027060 2.462523 1.401915 6.020044 6.367926 2.854668 6.915098 4.912078 2.493303 4.286810 6.690559 0.000000 4.970591 6.431312 7.826749 5.833224 4.680742 3.854931 2.455750 4.512041 2.839314 4.277176 5.778588 5.562503 2.455627 6.277718 1.428473 5.205674 1.397287 6.670405 5.119613 0.000000 5.147161 5.120399 7.634814 5.368199 5.392789 5.018001 3.786533 5.744051 2.477566 2.841848 6.652778 7.131365 1.433385 7.640374 4.278718 4.329655 2.511039 7.230887 2.450365 3.779721 0.000000 5.824100 7.237901 5.118623 5.154672 3.613906 5.147883 6.107681 3.696529 6.976137 7.169566 2.460756 2.642926 7.995155 1.417629 6.440505 6.643948 8.228320 2.883728 8.256482 7.537188 8.989786 0.000000 4.928537 4.303349 7.621059 5.378324 5.502727 5.192159 4.277457 5.893855 2.846652 2.453410 6.744445 7.279402 2.463269 7.758240 5.116483 3.809093 3.784790 7.285438 1.425522 4.918729 1.398723 9.097564 0.000000 6.725406 7.646922 2.829128 3.714805 3.762099 6.121464 6.694106 4.651168 7.167950 7.290085 2.425576 4.257788 7.920648 2.843905 7.076941 7.099057 8.229355 1.417062 8.064257 7.854049 8.642262 2.469243 8.696624 0.000000 6.796663 7.958232 4.248041 4.894799 4.168220 6.159273 6.955412 4.657838 7.654733 7.809129 2.801879 3.857416 8.547274 2.442081 7.284267 7.415660 8.794872 2.468200 8.746020 8.227785 9.416546 1.413200 9.496426 1.418997 0.000000 6.041615 6.556143 1.399031 1.266388 3.026062 5.539056 5.646853 4.394644 5.657931 5.731152 2.490431 4.786320 6.139604 3.834194 6.152613 5.962882 6.601990 1.469855 6.201691 6.619930 6.581343 4.352588 6.597958 2.545931 3.838275 0.000000 2.052924 4.326217 7.822068 6.063795 3.414376 1.102283 2.174831 2.117810 3.380854 3.826829 4.380186 2.728859 4.617679 4.096863 2.767906 3.324984 4.909862 5.779122 5.224398 4.168375 5.840270 5.366896 6.087896 6.710974 6.536586 6.436189 0.000000 3.466923 4.371832 4.185442 2.173625 1.024433 2.891331 2.911188 2.198508 2.990099 3.191974 2.116013 3.278688 3.807703 3.263387 3.695548 3.470985 4.433528 2.848682 4.050509 4.395138 4.554764 4.523635 4.648874 4.224501 4.888046 2.802779 3.903746 0.000000 3.710692 5.692677 7.072797 6.036078 3.330713 2.982770 4.264028 2.213449 5.431325 5.706315 3.373942 1.088801 6.657195 2.275519 4.648603 4.965559 6.886427 4.692835 7.041460 6.025161 7.841327 3.103284 8.001970 5.108579 4.468560 5.858879 2.680390 4.297655 0.000000 4.168296 6.194167 7.780983 6.024838 3.973379 2.750299 2.164822 3.271870 3.445131 4.657519 4.886579 3.946863 3.941962 4.898940 1.096343 4.974037 3.438255 6.048701 5.889680 2.187471 5.374709 6.087139 6.187505 7.022855 7.035955 6.483136 2.613464 4.193597 4.151200 0.000000 6.238686 7.078308 8.264443 6.203566 5.934429 5.460471 3.944286 6.119681 3.470668 4.672611 7.065014 7.330000 2.186531 7.872199 3.449983 5.993530 1.096008 7.689975 4.928258 2.169962 2.744566 9.141951 4.136741 8.980577 9.624111 7.226493 5.991870 5.309230 7.934210 4.346573 0.000000 4.067204 2.549038 7.643441 5.547288 5.307792 4.922529 4.645651 5.567492 3.446246 2.151672 6.464579 6.826058 3.948860 7.331984 5.876129 2.669845 5.380620 7.079290 1.094703 6.183041 3.445628 8.619295 2.200257 8.401054 9.078312 6.590041 5.809966 4.647764 7.474314 6.801613 6.008762 0.000000 5.937238 7.500757 8.401673 6.561696 5.469571 4.722631 3.438810 5.277836 3.934067 5.371789 6.432794 6.171332 3.450337 6.845253 2.184733 6.268759 2.165650 7.272873 6.191316 1.094913 4.672480 8.008815 5.899272 8.363944 8.685688 7.263157 4.882147 5.256844 6.561830 2.505334 2.504411 7.262451 0.000000 6.217279 6.194016 8.147254 5.971856 6.272478 5.994940 4.667417 6.684689 3.467920 3.938125 7.476563 8.053642 2.184479 8.508995 4.920382 5.425016 2.740214 7.954696 3.446618 4.130183 1.096340 9.829068 2.169443 9.353717 10.190045 7.198849 6.776901 5.404894 8.775353 5.998703 2.516554 4.356799 4.841515 0.000000 6.264592 7.792470 6.186184 6.231088 4.474047 5.606037 6.682148 4.268335 7.670783 7.877207 3.462638 2.991896 8.747044 2.187860 6.955720 7.230221 8.931311 3.979223 9.034533 8.128429 9.810236 1.095601 9.930772 3.459296 2.181275 5.448187 5.622094 5.441654 3.064227 6.464582 9.872303 9.382541 8.544315 10.671076 0.000000 5.891645 4.958948 8.118266 5.982494 6.437740 6.253844 5.371996 6.912014 3.941307 3.438411 7.618319 8.285159 3.455764 8.694690 6.187228 4.674207 4.673895 8.038605 2.183235 5.896869 2.166319 10.001634 1.094742 9.438800 10.317801 7.220567 7.156029 5.542540 9.029642 7.265460 4.843644 2.529407 6.828746 2.501934 10.865850 0.000000 7.693530 8.452904 2.476459 4.032380 4.682526 7.125292 7.607196 5.680275 7.974595 8.068223 3.416306 5.348628 8.624034 3.937578 7.970509 7.955756 8.930247 2.164717 8.720803 8.639049 9.240063 3.457961 9.272890 1.093691 2.187019 2.768506 7.761366 4.996817 6.200372 7.962890 9.604426 9.024795 9.122384 9.885558 4.359176 9.935322 0.000000 7.813074 8.954633 4.882121 5.851088 5.262035 7.192536 8.020388 5.698765 8.746494 8.893668 3.896629 4.790636 9.631858 3.434251 8.303697 8.459574 9.845393 3.449922 9.821267 9.242450 10.500082 2.173314 10.576282 2.173074 1.094864 4.715864 7.504374 5.977250 5.264240 7.993266 10.657258 10.124998 9.648070 11.259521 2.505733 11.382313 2.505478 0.000000 7.762309 7.930267 0.994524 2.375129 4.914054 7.350588 7.271164 6.309368 7.036366 7.041095 4.440179 6.743562 7.240633 5.736538 7.728327 7.455118 7.699405 3.253228 7.184918 7.941652 7.377636 6.055419 7.337238 3.817437 5.235298 1.958357 8.300770 4.490147 7.813073 8.158773 8.113617 7.492006 8.529547 7.798190 7.134362 7.723392 3.446375 5.875058 0.000000 C21H13NO4 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 0 330.22899999999976 AuxInfo=1/0/N:20,23,25,17,21,22,15,19,24,12,13,14,7,10,18,8,9,11,6,26,16,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:39OO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s7;s9;s5;s8;s9;s11s12;s7;s1s2s10;s13;s11;s10;s15s17;s13;s14;s19s21;s18;s22s24;s3s4s18;s6;s5;s12;s15;s17;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3239191 0.1455739 0.1350734 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= 16653 NPrTT= 87321 LenC2= 14383 LenP2D= 45626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.89D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 282 282 282 282 282 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1161.86288951835 -1161.96957740413 -0.106687885784 -1162.02797776008 -0.058400355953 -1161.44606835207 0.581909408018 -1162.22674228007 -0.780673928004 -1162.25247155059 -0.025729270519 -1162.26716315825 -0.014691607666 -1162.26834552307 -0.001182364813 -1162.26845371385 -0.000108190784 -1162.26848080011 -0.000027086254 -1162.26854888053 -0.000068080426 -1162.26854868995 0.000000190586 -1162.26854925629 -0.000000566341 -1162.26854940887 -0.000000152581 -1162.26854948267 -0.000000073796 -1162.26854948483 -0.000000002169 -1162.26854948493 -0.000000000091 -1162.26854948497 -0.000000000041 -1162.26854948499 -0.000000000027 -1162.26854948 19 1.156739454433e+03 -7.054887872907e+03 2.563677371389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 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= 41041 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854033924. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 7.27D+02 1.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.86D+02 3.22D+00. 117 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.07D+00 1.21D-01. 117 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 7.71D-04 3.06D-03. 104 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.32D-07 3.91D-05. 26 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.83D-11 6.39D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 5.44D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 601 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.197 44.027 250.198 -6.599 -14.752 216.896 554.339 128.737 558.769 -26.789 -45.073 486.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5236S 2017-06-21T13:24:47.000+02:00 -18.81550 -18.80125 -18.77065 -18.75417 -14.04996 -10.04399 -10.02926 -9.99128 -9.95524 -9.95496 -9.94362 -9.94164 -9.94008 -9.93882 -9.93441 -9.93144 -9.92977 -9.92843 -9.92823 -9.92762 -9.92749 -9.92286 -9.92073 -9.92042 -9.91352 -9.90871 -1.02054 -0.99821 -0.93907 -0.93091 -0.91087 -0.82275 -0.78506 -0.77373 -0.74395 -0.73509 -0.71514 -0.69505 -0.69153 -0.67546 -0.64056 -0.61255 -0.59904 -0.58084 -0.57617 -0.55989 -0.55053 -0.54872 -0.50508 -0.49984 -0.48664 -0.47664 -0.47073 -0.46372 -0.44694 -0.43609 -0.42830 -0.42126 -0.41841 -0.40859 -0.40730 -0.40244 -0.39505 -0.38659 -0.38104 -0.38007 -0.37509 -0.37077 -0.36439 -0.36276 -0.35347 -0.34912 -0.33759 -0.32689 -0.32209 -0.31640 -0.31388 -0.30668 -0.29305 -0.28143 -0.27419 -0.26311 -0.25426 -0.24435 -0.24265 -0.22561 -0.21988 -0.21214 -0.20156 -0.10804 -0.09738 -0.06415 -0.06109 -0.03380 -0.02143 -0.00146 0.01856 0.03483 0.03686 0.06407 0.07399 0.09020 0.09125 0.09621 0.10526 0.11022 0.11266 0.11496 0.11820 0.12411 0.12824 0.13167 0.13883 0.14459 0.14958 0.15261 0.16145 0.17256 0.17995 0.18310 0.18369 0.19407 0.20281 0.20425 0.20927 0.21540 0.21945 0.22912 0.23262 0.23975 0.25053 0.25445 0.25731 0.25828 0.26657 0.27252 0.27701 0.28153 0.28675 0.28965 0.29860 0.30723 0.30874 0.31307 0.31781 0.32364 0.32641 0.33456 0.33626 0.34302 0.34463 0.35082 0.35416 0.35542 0.35997 0.36479 0.37057 0.37167 0.37466 0.37857 0.38373 0.38896 0.39008 0.39125 0.40603 0.40680 0.41052 0.41907 0.42053 0.42216 0.42890 0.43485 0.44151 0.45276 0.45892 0.46451 0.47042 0.47231 0.48372 0.49267 0.50903 0.51318 0.52537 0.52628 0.54713 0.55719 0.56354 0.57814 0.58192 0.59250 0.59533 0.59791 0.60872 0.61031 0.62283 0.62409 0.63555 0.64383 0.65120 0.66303 0.66933 0.67910 0.69466 0.70496 0.72037 0.74191 0.75253 0.76112 0.76218 0.77961 0.78866 0.79741 0.80953 0.82921 0.83157 0.83526 0.85881 0.88237 0.89442 0.90443 0.91889 0.92663 0.93297 0.94210 0.96294 0.97298 0.98321 0.98373 0.99175 1.00579 1.01456 1.02536 1.02571 1.04898 1.06359 1.08307 1.09480 1.11723 1.14123 1.14972 1.15915 1.17298 1.18465 1.19255 1.19986 1.22263 1.24886 1.26645 1.27303 1.29699 1.34696 1.34904 1.42416 1.43591 1.45181 1.54153 1.59444 1.67542 1.72078 1.78094 22.23462 22.32724 22.46803 22.47643 22.49357 22.50621 22.56266 22.56474 22.58868 22.59146 22.60254 22.63924 22.65342 22.66507 22.68584 22.70461 22.72066 22.74145 22.75312 22.78124 22.78510 31.52488 41.45873 41.52000 41.53850 41.57291 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 O O O O N C C C C C 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 -0.216782 -0.219125 -0.430189 -0.299300 -0.463288 -0.466768 0.409212 0.521672 0.042276 0.072618 0.054054 -0.569007 0.434266 0.315220 -0.420440 0.111770 -0.454431 0.168996 -0.366684 -0.234926 -0.434348 -0.417607 -0.229188 -0.339086 -0.228052 0.122379 0.264719 0.389464 0.266520 0.247403 0.245781 0.276758 0.233673 0.245714 0.246468 0.237240 0.268519 0.229576 0.384924 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 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.216782 -0.219125 -0.045265 -0.299300 -0.073824 -0.202049 0.409212 0.521672 0.042276 0.072618 0.054054 -0.302487 0.434266 0.315220 -0.173037 0.111770 -0.208650 0.168996 -0.089927 -0.001253 -0.188634 -0.171139 0.008051 -0.070566 0.001524 0.122379 0.00000 3.33684149e-03 8.67783339e-01 2.09124174e+00 2.95196880e+02 4.40270499e+01 2.50197674e+02 -6.59926172e+00 -1.47515177e+01 2.16895513e+02 -10.0047 -5.5511 0.0002 0.0008 0.0009 3.9062 12.5124 19.4886 34.3187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1331 19.2889 34.3013 68.7254 81.5878 110.0465 126.9931 141.4375 164.8217 204.8807 217.1014 231.2290 259.8504 265.3635 300.3251 339.4342 354.5839 383.5981 403.1216 428.2356 443.0683 449.2149 466.0447 471.1463 504.9334 522.8222 545.4360 559.8436 572.0677 575.5870 598.1643 602.1962 617.1238 623.8016 657.2652 676.9834 704.1418 712.0688 716.8550 732.3239 759.5646 760.9188 783.2327 789.7502 793.9442 801.8291 809.6792 837.8102 852.4365 869.1444 875.4266 920.9214 932.1359 946.0818 953.5240 958.2242 971.2393 982.7959 987.1509 1002.1229 1032.2221 1042.6092 1058.0775 1073.6324 1076.7600 1123.3031 1146.8319 1172.7281 1180.6661 1184.7105 1197.2985 1219.5486 1230.1190 1246.5130 1252.6901 1274.5673 1312.3300 1313.4639 1322.5606 1357.0737 1380.2034 1387.9560 1401.9409 1412.4842 1421.4527 1440.8143 1461.0731 1464.5125 1478.3214 1519.0577 1549.1261 1586.6345 1589.9944 1593.3459 1614.7684 1627.7787 1630.2901 1639.9083 3065.4292 3127.7876 3131.3717 3136.2622 3137.1155 3152.7239 3156.9643 3163.0318 3170.2498 3177.9779 3218.2655 3517.9538 3532.5841 6.6075 6.3457 6.6498 8.4224 10.0221 8.6927 6.0324 5.8189 4.2864 5.4041 6.6087 6.0360 4.7832 4.0843 7.2161 7.0553 6.5011 6.3448 7.7704 6.8917 5.4851 6.0358 3.3405 3.8742 4.9004 5.9072 5.8814 2.0038 7.0875 5.5623 3.4627 2.0236 4.5907 4.5449 4.8627 3.0311 3.3355 2.0248 5.5855 2.4970 1.8666 3.0115 1.7905 2.9530 2.5034 2.5337 2.9037 2.0042 2.4865 4.2370 7.0807 1.4287 1.4171 6.1988 1.8648 3.3661 4.9833 1.3507 1.3687 1.3921 3.2976 3.8200 2.0444 2.0634 1.8975 2.0810 1.3551 1.3113 1.2876 1.2202 1.4567 1.6990 1.9420 1.7512 2.1092 1.8634 2.5085 1.9245 1.7138 4.0305 3.0398 3.9962 5.4138 2.8276 2.2240 5.1007 2.6613 6.9102 3.3829 4.7207 6.6218 7.0207 6.2720 6.7005 6.2489 8.0554 8.2381 10.7618 1.0862 1.0873 1.0882 1.0913 1.0875 1.0918 1.0936 1.0989 1.0982 1.0965 1.0983 1.0813 1.0642 0.0006 0.0014 0.0046 0.0234 0.0393 0.0620 0.0573 0.0686 0.0686 0.1337 0.1835 0.1901 0.1903 0.1695 0.3835 0.4789 0.4816 0.5501 0.7440 0.7446 0.6344 0.7176 0.4275 0.5067 0.7361 0.9513 1.0309 0.3700 1.3666 1.0857 0.7300 0.4324 1.0301 1.0420 1.2377 0.8185 0.9744 0.6049 1.6911 0.7890 0.6345 1.0273 0.6471 1.0852 0.9297 0.9598 1.1216 0.8289 1.0645 1.8858 3.1972 0.7139 0.7254 3.2690 0.9989 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