Gaussian 09 GINC-KIMIK2110 CBGUSER 000158914 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.14619999999985 0 1 AuxInfo=1/0/N:16,19,20,13,18,10,9,14,12,17,7,8,15,11,2,5,6,3,1,4/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOOOO1O1C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s7;s3s7s8;s1s7;s9s12;s5s8;s6s9;s10;s4s15;s14s17;s1;s4;s10;s13;s16;s16;s16;s18;s2;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6063.inp" -scrdir="/scratch/" chk=000158914.chk nprocshared=8 mem=21GB #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 000158914 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 13 14 15 16 16 16 17 18 19 19 19 20 20 20 12 19 10 27 11 28 17 20 14 15 10 11 12 9 11 14 13 15 16 21 13 22 18 17 23 24 25 18 26 29 30 31 32 33 34 1.3631 1.4258 1.4308 0.9726 1.365 0.9688 1.3801 1.4142 1.2249 1.2254 1.496 1.395 1.394 1.3968 1.3995 1.475 1.3997 1.4765 1.53 1.0959 1.3952 1.0841 1.4772 1.4834 1.0954 1.0948 1.0957 1.3351 1.0855 1.0951 1.0953 1.0954 1.0957 1.0957 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 11 17 10 10 11 9 9 11 8 8 13 2 2 2 7 7 16 3 3 7 1 1 7 9 9 12 5 5 8 6 6 9 10 10 10 23 23 24 4 4 15 14 14 17 1 1 1 29 29 30 4 4 4 32 32 33 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 27 28 20 11 12 12 11 14 14 13 15 15 7 16 21 16 21 21 7 8 8 7 13 13 12 22 22 8 18 18 9 17 17 23 24 25 24 25 25 15 18 18 17 26 26 29 30 31 30 31 31 32 33 34 33 34 34 116.9942 107.5653 111.6304 110.7742 120.1802 119.695 120.1248 120.004 120.4507 119.5453 119.8931 120.5635 119.5434 109.8279 108.7782 105.6542 112.5926 110.3276 109.4138 118.1397 121.9536 119.9067 120.7947 119.0852 120.1201 119.9512 117.1959 122.8528 123.0789 119.2686 117.6524 121.3077 120.9577 117.7346 110.3991 111.355 111.585 108.5125 106.6561 108.1611 118.1303 120.5006 121.3691 122.2296 116.8733 120.8969 107.0264 111.7126 111.7072 106.702 106.7076 112.5643 111.4595 111.3249 108.139 110.0372 107.8728 107.8575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 12 27 27 27 28 28 20 20 17 17 17 11 11 11 12 12 12 10 10 12 12 10 10 11 11 11 11 14 14 9 9 14 14 9 9 11 11 8 8 15 15 8 8 13 13 2 2 2 7 7 7 21 21 21 1 1 7 7 5 5 8 8 6 6 9 9 4 4 15 15 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 12 12 19 19 19 10 10 10 11 11 17 17 20 20 20 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 18 18 18 18 7 13 29 30 31 7 16 21 7 8 15 18 32 33 34 2 16 21 2 16 21 3 8 3 8 1 13 1 13 13 15 13 15 3 7 3 7 5 18 5 18 12 22 12 22 6 17 6 17 23 24 25 23 24 25 23 24 25 9 22 9 22 17 26 17 26 4 18 4 18 14 26 14 26 -179.9996 -0.0578 -179.9705 63.5764 -63.5137 178.4497 -57.9123 59.4669 18.6203 -161.3838 90.0154 -89.9959 -60.2458 63.0298 -178.6566 33.0973 -88.2801 149.167 -146.926 91.6967 -30.8563 -0.0033 -179.9993 -179.9799 0.024 -0.0524 -179.9936 179.9243 -0.0169 0.0053 -179.9964 179.9947 -0.0069 179.9859 -0.0182 -0.0037 179.9922 179.9695 0.0993 -0.041 -179.9112 0.002 -179.9889 -179.9964 0.0127 179.9691 -0.0874 -0.0325 179.911 57.5938 178.1997 -60.83 179.5671 -59.827 61.1432 -57.3677 63.2382 -175.7916 -179.9384 0.0519 0.0038 179.9941 -179.9748 0.1266 -0.0994 -179.998 0.0221 -179.9664 -179.9216 0.0899 -179.984 -0.0894 0.0043 179.8989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9727 LenP2D= 31567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.55D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00339 0.00369 0.00615 0.00915 0.01015 0.01241 0.01351 0.01623 0.01710 0.01812 0.01873 0.02003 0.02081 0.02107 0.02132 0.02160 0.02181 0.02239 0.02622 0.04128 0.04776 0.05111 0.05345 0.05507 0.05725 0.07200 0.08524 0.09985 0.10182 0.10730 0.10764 0.14908 0.15699 0.15739 0.15950 0.16001 0.16006 0.16012 0.16021 0.16041 0.16057 0.16359 0.16416 0.18019 0.19707 0.22910 0.23327 0.23631 0.23765 0.24436 0.24852 0.24891 0.24977 0.25047 0.25275 0.25717 0.29373 0.29894 0.31753 0.32469 0.33293 0.33510 0.34011 0.34153 0.34167 0.34170 0.34200 0.34227 0.34254 0.34275 0.34369 0.34561 0.35211 0.35327 0.35744 0.36659 0.38830 0.40035 0.40983 0.41871 0.42443 0.44017 0.45135 0.45477 0.47315 0.47687 0.49093 0.52690 0.54498 0.57155 0.59126 0.62361 0.85358 0.88690 0.93008 RFO step: Lambda=-1.18439724D-08. 1 2 0.00058898 0.00000049 0.00000023 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.65337 2.77590 2.82677 1.86573 2.59946 1.92781 2.61806 2.79840 2.41190 2.41023 2.87928 2.70753 2.67910 2.69626 2.71148 2.82313 2.66616 2.83648 2.91770 2.08661 2.66283 2.06503 2.78976 2.82652 2.09247 2.08512 2.08612 2.60184 2.06852 2.07797 2.08996 2.08977 2.08003 2.08307 2.08055 2.05404 1.92373 1.88218 2.15455 2.14156 2.06182 2.07756 2.05839 2.07673 2.14806 2.12499 2.13654 2.02166 1.87819 1.92920 1.88744 1.95507 1.89840 1.91388 2.09254 2.08389 2.10673 2.01126 2.15735 2.11442 2.08399 2.05431 2.14483 2.16932 2.06728 2.04659 2.11095 2.12923 2.04300 1.93851 1.91069 1.93568 1.87950 1.90198 1.89615 2.15495 2.03993 2.08778 2.17471 2.02062 2.08778 1.83348 1.93832 1.93833 1.91821 1.91904 1.91510 1.94019 1.94130 1.80433 1.90562 1.93876 1.93245 3.09691 -0.06357 -3.11364 1.09659 -1.03969 -3.04251 -0.90257 1.19269 -0.22654 2.92293 0.17522 -3.00115 -1.16318 0.96435 3.03873 0.56348 -1.56044 2.60432 -2.65078 1.50848 -0.60994 -0.07895 3.05466 3.13595 -0.01363 0.04404 -3.07918 3.11569 -0.00753 -0.01143 3.12867 3.13203 -0.01105 -3.12681 0.02273 0.01284 -3.12081 -3.10187 0.03876 0.04169 -3.10086 -0.00907 -3.13956 3.13392 0.00343 3.11241 -0.02632 -0.03060 3.11387 1.06036 3.13360 -1.05748 -3.12845 -1.05520 1.03690 -1.01896 1.05428 -3.13680 -3.10285 0.02705 0.01879 -3.13451 3.11012 -0.01879 -0.03057 3.12371 0.00271 -3.10319 3.14141 0.03550 -3.11564 0.01281 -0.00742 3.12103 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 0.00008 0.00002 -0.00005 0.00005 0.00003 0.00007 -0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00001 0.00001 0.00007 0.00002 0.00008 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00005 0.00002 0.00000 0.00003 0.00006 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00009 -0.00001 0.00003 0.00003 -0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00005 -0.00004 0.00003 0.00005 -0.00003 -0.00005 0.00003 0.00000 -0.00003 0.00000 0.00001 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0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00007 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00003 -0.00007 0.00002 0.00002 -0.00001 -0.00002 0.00006 0.00006 0.00005 -0.00003 -0.00006 -0.00001 0.00031 0.00032 0.00032 -0.00006 0.00006 -0.00024 -0.00010 -0.00001 -0.00006 0.00003 -0.00002 -0.00003 -0.00009 -0.00003 -0.00003 -0.00009 -0.00007 -0.00018 -0.00006 -0.00018 0.00005 0.00006 0.00005 0.00006 -0.00006 -0.00011 -0.00009 -0.00014 0.00006 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0.00006 -0.00007 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00005 -0.00002 -0.00002 -0.00005 0.00000 0.00008 0.00002 -0.00001 0.00005 -0.00024 -0.00022 -0.00025 0.00084 0.00091 0.00084 0.00037 0.00029 -0.00182 -0.00142 0.00117 0.00113 0.00111 -0.00012 -0.00013 -0.00014 -0.00010 -0.00011 -0.00012 -0.00033 -0.00025 -0.00035 -0.00026 -0.00008 -0.00013 -0.00006 -0.00011 -0.00032 -0.00047 -0.00045 -0.00060 0.00055 0.00047 0.00069 0.00060 0.00108 0.00078 0.00095 0.00065 -0.00004 -0.00011 0.00010 0.00003 0.00058 0.00037 0.00044 0.00023 -0.00001 -0.00001 -0.00002 0.00006 0.00006 0.00006 0.00008 0.00008 0.00007 0.00020 0.00027 0.00027 0.00033 -0.00111 -0.00066 -0.00083 -0.00038 -0.00017 -0.00058 0.00004 -0.00037 0.00025 -0.00021 0.00063 0.00017 2.65336 2.77595 2.82687 1.86574 2.59940 1.92783 2.61808 2.79850 2.41188 2.41021 2.87929 2.70757 2.67911 2.69623 2.71149 2.82320 2.66616 2.83653 2.91768 2.08662 2.66283 2.06503 2.78974 2.82648 2.09249 2.08511 2.08613 2.60188 2.06852 2.07798 2.08996 2.08976 2.08002 2.08307 2.08054 2.05401 1.92363 1.88212 2.15459 2.14161 2.06178 2.07756 2.05841 2.07673 2.14804 2.12499 2.13656 2.02163 1.87825 1.92915 1.88740 1.95512 1.89839 1.91387 2.09256 2.08390 2.10670 2.01125 2.15735 2.11443 2.08398 2.05431 2.14484 2.16931 2.06733 2.04654 2.11094 2.12928 2.04296 1.93851 1.91072 1.93571 1.87948 1.90197 1.89612 2.15500 2.03986 2.08782 2.17472 2.02068 2.08772 1.83345 1.93830 1.93829 1.91822 1.91906 1.91515 1.94017 1.94127 1.80428 1.90562 1.93883 1.93247 3.09690 -0.06352 -3.11388 1.09637 -1.03993 -3.04167 -0.90165 1.19354 -0.22617 2.92322 0.17340 -3.00257 -1.16201 0.96548 3.03984 0.56337 -1.56057 2.60418 -2.65088 1.50837 -0.61007 -0.07928 3.05442 3.13560 -0.01389 0.04396 -3.07931 3.11563 -0.00764 -0.01175 3.12820 3.13159 -0.01165 -3.12625 0.02320 0.01352 -3.12021 -3.10079 0.03954 0.04264 -3.10022 -0.00911 -3.13967 3.13402 0.00346 3.11299 -0.02594 -0.03016 3.11410 1.06034 3.13358 -1.05750 -3.12838 -1.05514 1.03696 -1.01888 1.05436 -3.13673 -3.10264 0.02732 0.01905 -3.13418 3.10901 -0.01945 -0.03140 3.12333 0.00254 -3.10377 3.14144 0.03513 -3.11539 0.01260 -0.00679 3.12120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.003386 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.855104e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 13 14 15 16 16 16 17 18 19 19 19 20 20 20 12 19 10 27 11 28 17 20 14 15 10 11 12 9 11 14 13 15 16 21 13 22 18 17 23 24 25 18 26 29 30 31 32 33 34 1.4041 1.4689 1.4959 0.9873 1.3756 1.0202 1.3854 1.4808 1.2763 1.2754 1.5236 1.4328 1.4177 1.4268 1.4349 1.4939 1.4109 1.501 1.544 1.1042 1.4091 1.0928 1.4763 1.4957 1.1073 1.1034 1.1039 1.3768 1.0946 1.0996 1.106 1.1059 1.1007 1.1023 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 11 17 10 10 11 9 9 11 8 8 13 2 2 2 7 7 16 3 3 7 1 1 7 9 9 12 5 5 8 6 6 9 10 10 10 23 23 24 4 4 15 14 14 17 1 1 1 29 29 30 4 4 4 32 32 33 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 27 28 20 11 12 12 11 14 14 13 15 15 7 16 21 16 21 21 7 8 8 7 13 13 12 22 22 8 18 18 9 17 17 23 24 25 24 25 25 15 18 18 17 26 26 29 30 31 30 31 31 32 33 34 33 34 34 117.6878 110.2217 107.8407 123.4467 122.7022 118.1338 119.0356 117.9372 118.9877 123.075 121.7528 122.4145 115.8326 107.6121 110.5348 108.1422 112.0171 108.7701 109.6574 119.8936 119.3982 120.7066 115.2366 123.6071 121.1474 119.404 117.7033 122.8894 124.2928 118.4463 117.2609 120.9487 121.9959 117.0552 111.0682 109.4744 110.9062 107.6875 108.9754 108.6415 123.4698 116.8793 119.6212 124.6019 115.7731 119.6211 105.0505 111.0577 111.0579 109.9055 109.9531 109.7272 111.1647 111.2282 103.3806 109.1841 111.0827 110.7212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 12 27 27 27 28 28 20 20 17 17 17 11 11 11 12 12 12 10 10 12 12 10 10 11 11 11 11 14 14 9 9 14 14 9 9 11 11 8 8 15 15 8 8 13 13 2 2 2 7 7 7 21 21 21 1 1 7 7 5 5 8 8 6 6 9 9 4 4 15 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 12 12 19 19 19 10 10 10 11 11 17 17 20 20 20 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 18 18 18 7 13 29 30 31 7 16 21 7 8 15 18 32 33 34 2 16 21 2 16 21 3 8 3 8 1 13 1 13 13 15 13 15 3 7 3 7 5 18 5 18 12 22 12 22 6 17 6 17 23 24 25 23 24 25 23 24 25 9 22 9 22 17 26 17 26 4 18 4 18 14 26 14 177.4399 -3.6421 -178.3982 62.8301 -59.5696 -174.3232 -51.7132 68.3364 -12.9801 167.4714 10.0394 -171.9532 -66.6453 55.2531 174.1064 32.2853 -89.4064 149.2167 -151.8787 86.4296 -34.9472 -4.5233 175.0193 179.6766 -0.7808 2.5231 -176.4238 178.5158 -0.4312 -0.6546 179.2598 179.4523 -0.6332 -179.1529 1.3023 0.7355 -178.8094 -177.724 2.2209 2.3888 -177.6663 -0.5196 -179.8837 179.5607 0.1966 178.3278 -1.5078 -1.753 178.4114 60.754 179.542 -60.5894 -179.2468 -60.4587 59.4099 -58.3821 60.4059 -179.7254 -177.78 1.5496 1.0763 -179.5941 178.1969 -1.0764 -1.7513 178.9754 0.1555 -177.7999 179.9893 2.0338 -178.5132 0.734 -0.4252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.14619999999985 AuxInfo=1/0/N:16,19,20,13,18,10,9,14,12,17,7,8,15,11,2,5,6,3,1,4/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOOOO1O1C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s7;s3s7s8;s1s7;s9s12;s5s8;s6s9;s10;s4s15;s14s17;s1;s4;s10;s13;s16;s16;s16;s18;s2;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.119312 0.000000 4.764795 2.437597 0.000000 7.317862 8.373621 6.470805 0.000000 6.379170 4.962623 2.587771 4.692340 0.000000 5.044122 7.259363 6.003359 2.769479 5.344200 0.000000 2.397226 2.395267 2.367571 6.482337 4.233384 5.011542 0.000000 4.155398 4.148385 2.417393 4.258871 2.376622 3.610169 2.418990 0.000000 3.657584 4.964107 3.682533 3.785462 3.620244 2.358354 2.793539 1.396818 0.000000 2.835846 1.430783 2.792300 7.955249 5.193272 6.479859 1.496021 3.791472 4.289549 0.000000 3.667082 2.782609 1.364988 5.658195 2.840106 4.778393 1.395020 1.399502 2.421734 2.506492 0.000000 1.363067 3.626078 3.647437 6.182686 5.036419 4.202435 1.393982 2.792426 2.419858 2.499486 2.416864 0.000000 2.377689 4.753840 4.158687 4.940227 4.794438 2.808591 2.416952 2.420558 1.399708 3.784211 2.794247 1.395189 0.000000 5.630385 5.055295 2.851977 3.730769 1.224935 4.120430 3.765391 1.474997 2.492995 4.989633 2.483957 4.267384 3.775176 0.000000 4.862845 6.400763 4.912977 2.456799 4.119148 1.225387 4.269965 2.495688 1.476471 5.765949 3.778175 3.767429 2.485395 2.895116 0.000000 3.515928 2.407808 3.417284 8.646681 5.783255 7.206064 2.517503 4.565419 5.077813 1.530034 3.332333 3.355635 4.579710 5.667315 6.509018 0.000000 6.167094 7.000428 5.114407 1.380117 3.550230 2.360579 5.138029 2.879213 2.533604 6.598134 4.278332 4.953362 3.816683 2.463334 1.483441 7.306613 0.000000 6.453667 6.465385 4.326300 2.357418 2.334932 3.562075 4.944790 2.525903 2.870374 6.291733 3.808811 5.129269 4.269749 1.477200 2.458621 6.968054 1.335050 0.000000 1.425816 5.525620 6.010114 7.368614 7.305034 4.786867 3.675638 4.957494 4.088119 4.261453 4.793245 2.378066 2.688948 6.395280 4.960614 4.848138 6.401198 6.956461 0.000000 7.865712 8.861247 7.089876 1.414158 5.303836 3.335749 7.097654 4.940151 4.460154 8.552077 6.299357 6.773496 5.537650 4.411871 3.181626 9.430849 2.299794 3.101818 7.862386 0.000000 2.483602 2.023470 3.782008 8.525448 6.110795 6.791801 2.139690 4.520127 4.779504 1.095936 3.359314 2.641370 4.011714 5.811157 6.227030 2.157961 7.204313 7.034365 3.845430 9.028494 0.000000 2.660707 5.727298 5.242197 5.014787 5.719056 2.457523 3.417134 3.383264 2.126359 4.679181 3.877437 2.182378 1.084076 4.618284 2.642670 5.413676 4.114988 4.846538 2.359142 5.551450 4.743052 0.000000 4.251817 2.650793 4.154036 9.711449 6.635154 8.263893 3.461331 5.573976 6.127195 2.170053 4.273988 4.293100 5.585550 6.628239 7.573484 1.095357 8.361380 7.975010 5.564046 10.462850 2.481652 6.388817 0.000000 3.108910 3.368120 4.152168 8.621667 6.294467 6.954897 2.792644 4.799189 5.043148 2.181618 3.768391 3.191563 4.357593 6.004170 6.405817 1.094774 7.338538 7.172628 4.271891 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2.853611 2.434805 2.523597 2.456521 0.000000 2.479374 4.861133 4.217908 5.001069 4.921851 2.777514 2.462135 2.478922 1.410869 3.834377 2.842362 1.409107 0.000000 5.748553 5.250017 2.925920 3.752350 1.276321 4.230669 3.880632 1.493938 2.516666 5.167869 2.574941 4.346559 3.827969 0.000000 4.946575 6.550308 4.991062 2.538151 4.228848 1.275438 4.333965 2.566079 1.500999 5.852680 3.854333 3.774739 2.467612 2.955694 0.000000 3.343208 2.498352 3.630691 8.746695 6.050573 7.172190 2.543461 4.648408 5.086169 1.543979 3.426546 3.326743 4.560632 5.824997 6.526664 0.000000 6.269688 7.195950 5.221742 1.385415 3.647002 2.426021 5.236803 2.949102 2.555886 6.739104 4.383103 4.989443 3.819287 2.526571 1.495728 7.398595 0.000000 6.540266 6.641187 4.394362 2.353688 2.367152 3.650233 5.025408 2.536068 2.862746 6.430883 3.878426 5.160164 4.271231 1.476276 2.483671 7.078605 1.376834 0.000000 1.468944 5.554277 6.135425 7.639095 7.581156 4.920095 3.729791 5.155868 4.280920 4.202885 4.914417 2.458868 2.870477 6.608002 5.138875 4.693608 6.594754 7.141442 0.000000 7.807050 9.494962 7.700157 1.480847 6.105246 2.775115 7.358122 5.341402 4.525302 8.880210 6.743125 6.753278 5.378630 5.043791 3.034305 9.529805 2.524638 3.743713 7.685936 0.000000 2.351689 2.117885 3.915311 8.651019 6.371013 6.803463 2.150217 4.616571 4.822809 1.104188 3.427964 2.646275 4.036875 5.967452 6.277138 2.179474 7.305332 7.141810 3.717758 9.282207 0.000000 2.791184 5.841511 5.309726 5.062548 5.838663 2.370373 3.467784 3.447203 2.148995 4.724989 3.934258 2.202731 1.092764 4.665634 2.601365 5.375559 4.089243 4.835566 2.585192 5.132723 4.762088 0.000000 4.070914 2.774964 4.403756 9.839704 6.951176 8.243741 3.506845 5.687925 6.161125 2.199799 4.395122 4.283115 5.584733 6.826869 7.614609 1.107290 8.484649 8.124966 5.366792 10.626335 2.524779 6.361501 0.000000 2.866606 3.448994 4.344365 8.646973 6.517435 6.817407 2.791745 4.838534 4.986313 2.176529 3.835635 3.098205 4.262615 6.109311 6.338757 1.103396 7.350319 7.217368 4.027631 9.296563 2.511649 4.912152 1.784933 0.000000 4.099655 2.769740 3.202731 8.449645 5.451896 7.192311 2.805655 4.396400 5.037139 2.195211 3.234904 3.760929 4.791637 5.371166 6.425143 1.103927 7.117594 6.657629 5.436224 9.351522 3.102011 5.683823 1.799911 1.792997 0.000000 7.613318 7.413132 5.036292 2.560081 2.563892 4.556751 5.992257 3.507723 3.956421 7.338335 4.749559 6.224634 5.365563 2.186968 3.482896 7.953745 2.140947 1.094613 8.235895 4.033939 8.097759 5.915596 8.974101 8.153180 7.445424 0.000000 4.681630 0.987299 3.358898 9.547604 6.073939 8.337793 3.305500 5.228177 6.022314 2.057504 3.800007 4.499517 5.736275 6.174681 7.509337 2.635756 8.165323 7.587393 6.115223 10.468846 2.449102 6.680334 2.497215 3.655858 2.970964 8.333298 0.000000 4.701885 1.608318 1.020152 7.496851 3.710109 6.809151 2.430160 3.255718 4.392303 2.391214 1.947507 3.835418 4.631409 3.919038 5.771866 3.147181 6.138383 5.376109 6.114389 8.576350 3.330418 5.711663 3.736178 4.030613 2.870961 6.036260 2.366210 0.000000 2.050810 5.916923 6.863219 8.737060 8.526295 5.993987 4.432701 6.136485 5.347472 4.567945 5.736751 3.332590 3.942129 7.610796 6.238346 4.932541 7.691998 8.210181 1.099614 8.755517 3.889249 3.678784 5.407385 4.219699 5.806573 9.303483 6.328502 6.707150 0.000000 2.132699 6.159801 6.426523 7.296300 7.622847 4.516176 4.115231 5.204793 4.197308 4.743342 5.154472 2.789843 2.853028 6.589012 4.868823 4.991308 6.337761 6.989271 1.105961 7.268868 4.453528 2.360341 5.747317 4.179409 5.589664 8.074046 6.751439 6.531358 1.805661 0.000000 2.132622 5.926264 6.381933 7.315800 7.622446 4.569393 4.075029 5.193676 4.202023 4.725186 5.120117 2.766770 2.855559 6.586444 4.892605 5.475128 6.347977 6.990860 1.105856 7.254306 4.209766 2.391264 6.176045 4.941321 6.189779 8.075156 6.561673 6.417289 1.806101 1.808789 0.000000 7.550314 9.584134 7.886221 2.140435 6.494998 2.500542 7.321932 5.487287 4.520761 8.820614 6.841451 6.594937 5.202700 5.374476 3.047476 9.333730 2.903187 4.194753 7.316614 1.100704 9.203860 4.827475 10.433257 8.984136 9.170796 4.611422 10.535028 8.739147 8.360745 6.762917 6.973187 0.000000 7.509790 9.334809 7.730993 2.142452 6.361220 2.607626 7.215220 5.372591 4.450830 8.724963 6.711647 6.527225 5.157588 5.248458 3.028587 9.514047 2.833117 4.079007 7.307605 1.102312 9.016041 4.829785 10.587597 9.289189 9.450332 4.490791 10.312954 8.539145 8.355433 6.999526 6.738949 1.795562 0.000000 8.904383 10.462181 8.560744 2.039524 6.730290 3.872657 8.384660 6.265205 5.559227 9.907647 7.687941 7.832626 6.467520 5.783844 4.085684 10.550474 3.345579 4.378034 8.781545 1.100978 10.338483 6.232935 11.649390 10.340303 10.322906 4.412948 11.439298 9.469503 9.847393 8.352166 8.333466 1.815363 1.812747 0.000000 0.5474171 0.2277811 0.1658399 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= 222 222 222 222 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9654 LenP2D= 31201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -991.569475204180 -991.605542653387 -0.036067449207 -989.774961405434 1.830581247953 -991.787791657977 -2.012830252543 -991.851642817019 -0.063851159042 -991.922346246968 -0.070703429948 -991.929584561393 -0.007238314425 -991.930036584847 -0.000452023454 -991.930168345373 -0.000131760526 -991.930207399485 -0.000039054113 -991.930231450980 -0.000024051495 -991.930248355191 -0.000016904210 -991.930250232093 -0.000001876902 -991.930091452384 0.000158779709 -991.930091762540 -0.000000310156 -991.930091672492 0.000000090049 -991.930091894987 -0.000000222495 -991.930091926195 -0.000000031208 -991.930091928068 -0.000000001874 -991.930091928236 -0.000000000168 -991.930091928285 -0.000000000049 -991.930091928264 0.000000000021 -991.930091928 22 9.891364238589e+02 -5.498076002137e+03 1.929045750259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13583287e+00 -1.24959492e+00 3.01596470e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 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 0.033752640 0.007701152 0.001747303 -0.003768662 0.026886118 0.015811779 -0.039228829 0.015195314 -0.011435362 0.000360474 -0.002310772 -0.027287794 0.008465606 0.067813651 0.001462791 -0.020249123 -0.063202777 -0.000606863 0.020903104 -0.006648038 0.005879805 -0.014586152 0.019740628 0.002730368 0.008497844 -0.002516471 0.000996849 0.014027097 -0.021571352 -0.007200633 0.012651871 0.004532913 -0.002729616 -0.021931931 -0.004728537 -0.002514888 -0.020142536 -0.001329189 -0.001666988 -0.013655410 -0.046106281 -0.002633984 0.011361050 0.037104660 0.000203615 0.001164554 -0.003926616 -0.006426633 0.001191267 -0.010831981 -0.004391233 0.008108499 0.019977069 -0.001003282 0.009094975 -0.023376682 0.000963262 -0.023092208 -0.009027444 0.023690367 -0.000509608 -0.013086872 -0.002398396 -0.002433754 -0.003838961 -0.000163901 0.008449344 -0.000455250 0.000361674 0.000373388 -0.004490639 -0.003066046 -0.004978283 0.004014286 -0.003731038 -0.003640246 0.005942134 -0.000586802 0.014494267 0.006142468 0.004968435 0.023809618 0.002899921 0.010731556 0.006623212 0.000585477 0.000529639 -0.007759921 -0.000854475 -0.003590122 -0.008106144 -0.000992812 0.002381122 0.003805566 -0.004805755 0.005729053 0.001505659 0.007220678 0.005784078 -0.004557230 -0.001655563 -0.002538112 0.067813651 0.015649984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.979269496899 -991.979300272537 -0.000030775638 -991.979300255282 0.000000017256 -991.979300387191 -0.000000131910 -991.979300577402 -0.000000190210 -991.979300620730 -0.000000043328 -991.979300622662 -0.000000001932 -991.979300623101 -0.000000000439 -991.979300623120 -0.000000000020 -991.979300623099 0.000000000021 -991.979300623 10 9.874526259872e+02 -5.433984944595e+03 1.898272934078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.90362 1.16102 0.96808 1.30472 0.37095 0.15482 0.48073 1.13227 0.85961 0.93170 0.92532 1.06752 1.08512 1.30510 0.32743 0.36238 0.52399 1.13230 0.85940 0.95007 0.89684 1.13323 1.07805 1.24809 0.27080 0.30340 0.48727 1.13230 0.85941 0.94358 0.89498 1.03002 1.12407 1.28020 0.23073 0.29828 0.46174 1.13258 0.85908 0.98149 0.86854 1.35657 1.05498 0.93504 0.43002 0.21960 0.34610 1.13254 0.85914 0.97464 0.87437 1.32682 1.07172 0.96462 0.41302 0.24102 0.36307 1.17425 0.81391 0.74117 0.43303 0.88776 0.90412 0.83515 -0.12087 -0.08975 0.26269 1.17426 0.81377 0.74155 0.50638 0.89829 0.90510 0.82518 -0.07304 -0.20048 0.23900 1.17434 0.81368 0.74728 0.51845 0.89731 0.92724 0.78387 -0.15651 -0.31743 0.22762 1.17446 0.81399 0.74010 0.62247 0.89914 0.75102 0.88735 0.14941 0.06250 0.09454 1.17445 0.81372 0.76885 0.38244 0.93823 0.80658 0.77999 0.03459 0.08850 0.18772 1.17443 0.81374 0.76892 0.37027 0.88117 0.84593 0.80996 0.05215 -0.10272 0.20556 1.17424 0.81393 0.74086 0.58568 0.90271 0.95735 0.79634 0.17026 0.20510 0.25893 1.17454 0.81378 0.78320 0.35569 0.91754 0.86479 0.71582 0.10148 0.06288 0.18658 1.17457 0.81363 0.78578 0.40474 0.93124 0.86104 0.69259 0.16868 0.08787 0.19485 1.17424 0.81432 0.72706 0.68581 0.91275 0.94191 0.85887 0.19540 0.25566 0.11910 1.17448 0.81384 0.77523 0.33546 0.76803 0.95771 0.79911 -0.01104 -0.07720 0.20974 1.17437 0.81392 0.75185 0.59023 0.92083 0.92978 0.76718 0.16501 0.13171 0.23708 1.17435 0.81429 0.74925 0.69157 0.96219 0.70175 0.96967 0.20743 0.07060 0.18986 1.17438 0.81428 0.75335 0.68110 0.89993 0.75232 0.96922 0.16441 0.08481 0.20165 0.51383 0.22414 0.50784 0.19312 0.50980 0.28086 0.50635 0.24067 0.50707 0.24986 0.50505 0.21750 0.48029 0.14492 0.44853 0.15918 0.51266 0.24295 0.51135 0.25679 0.51110 0.25594 0.51076 0.24233 0.51160 0.25395 0.51375 0.25774 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 O O O O O O 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 -0.277494 -0.520448 -0.359442 -0.255311 -0.184008 -0.220970 0.158541 0.169972 0.384140 -0.194971 0.024925 0.180588 -0.605402 0.023697 -0.115001 -0.685133 0.254650 -0.481962 -0.530969 -0.495470 0.262030 0.299032 0.209342 0.252983 0.243072 0.277457 0.374791 0.392292 0.244389 0.231852 0.232963 0.246910 0.234450 0.228507 0.00000 1.89527921e+00 -2.34033299e+00 -6.82570881e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8173 -5.9485 -0.0173 7.6545 -81.0197 -124.4028 -116.5515 5.3834 -4.1103 -1.0565 26.3050 -17.0781 -9.2269 5.3834 -4.1103 -1.0565 62.4152 -141.2455 -31.1017 39.8934 2.4698 -4.2357 -11.4455 -15.5588 -1.6057 -2.5303 -4350.6750 -2308.2311 -277.4353 396.6560 61.6236 -70.8966 58.5878 110.8791 52.7603 -1149.0037 -973.0841 -413.9692 6.0024 55.8683 3.4453 0 -991.9793006 6.622E-9 1.145E-5 19.5570985,-12.6971555,-6.859943,4.0024416,-3.0558754,-0.785519 C01 [X(C14H14O6)] 1.8952792 -2.340333 -0.0068257 @ 0.000000731 0.000011608 -0.000001270 0.000006327 0.000017186 0.000021498 -0.000006789 -0.000015692 0.000017548 0.000009843 0.000029382 -0.000011808 -0.000002082 -0.000021570 0.000000817 0.000005420 0.000008291 0.000003208 0.000005438 -0.000003838 0.000001424 0.000007668 -0.000025351 0.000005826 0.000011845 0.000015667 -0.000004615 -0.000010743 -0.000018475 -0.000016894 0.000002525 0.000030992 0.000004692 0.000006138 -0.000005545 -0.000003150 -0.000003222 -0.000001777 -0.000006253 -0.000014810 0.000035339 -0.000010073 -0.000024684 -0.000011062 0.000000248 0.000000760 0.000002847 0.000010715 0.000008260 -0.000022897 -0.000010174 0.000017134 0.000014056 0.000020500 -0.000005891 -0.000009621 -0.000006646 -0.000023672 -0.000038973 -0.000004664 -0.000000077 0.000002099 0.000002680 0.000000687 -0.000001398 -0.000000373 0.000002232 0.000004661 0.000000878 0.000000738 0.000006458 -0.000002169 -0.000000777 0.000005520 0.000000242 -0.000007880 -0.000005354 0.000009740 0.000003395 0.000000700 -0.000004217 -0.000011310 -0.000006884 0.000001170 0.000002647 0.000001094 -0.000008391 0.000002341 0.000002902 -0.000006157 0.000003182 0.000000295 -0.000005826 0.000007996 0.000003239 -0.000000017 0.000002800 -0.000004894 -0.000000167 0.000003825 0.000000998 0.000001678 264.14619999999985 AuxInfo=1/0/N:16,19,20,13,18,10,9,14,12,17,7,8,15,11,2,5,6,3,1,4/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOOOO1O1C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s7;s3s7s8;s1s7;s9s12;s5s8;s6s9;s10;s4s15;s14s17;s1;s4;s10;s13;s16;s16;s16;s18;s2;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000158914 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.14619999999985 0 1 AuxInfo=1/0/N:16,19,20,13,18,10,9,14,12,17,7,8,15,11,2,5,6,3,1,4/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOOOO1O1C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s7;s3s7s8;s1s7;s9s12;s5s8;s6s9;s10;s4s15;s14s17;s1;s4;s10;s13;s16;s16;s16;s18;s2;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8210.inp" -scrdir="/scratch/" chk=000158914-Freq.chk nprocshared=8 mem=21GB #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 000158914 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000069 0.000025 0.043348 0.012538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.795653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.2801273171 228 536 228 73 73 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 34 34 34 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 0 264.14619999999985 AuxInfo=1/0/N:16,19,20,13,18,10,9,14,12,17,7,8,15,11,2,5,6,3,1,4/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOOOO1O1C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s7;s3s7s8;s1s7;s9s12;s5s8;s6s9;s10;s4s15;s14s17;s1;s4;s10;s13;s16;s16;s16;s18;s2;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.105340 0.000000 4.813853 2.535475 0.000000 7.479510 8.576638 6.562611 0.000000 6.566514 5.236638 2.729154 4.716637 0.000000 5.099850 7.403419 6.105785 2.936517 5.503484 0.000000 2.383035 2.436868 2.430960 6.603815 4.428364 5.066470 0.000000 4.255116 4.269957 2.426677 4.332246 2.451419 3.717237 2.492226 0.000000 3.746889 5.072173 3.710331 3.856234 3.706163 2.418432 2.835232 1.426801 0.000000 2.736408 1.495860 2.944508 8.112711 5.466632 6.537541 1.523649 3.905047 4.355843 0.000000 3.703648 2.853821 1.375577 5.766786 3.000114 4.870487 1.432765 1.434855 2.452114 2.594838 0.000000 1.404101 3.706026 3.713640 6.262416 5.198798 4.186457 1.417718 2.853611 2.434805 2.523598 2.456521 0.000000 2.479374 4.861133 4.217907 5.001069 4.921850 2.777514 2.462135 2.478921 1.410869 3.834377 2.842361 1.409107 0.000000 5.748553 5.250017 2.925919 3.752350 1.276321 4.230669 3.880632 1.493938 2.516666 5.167870 2.574942 4.346559 3.827969 0.000000 4.946575 6.550307 4.991061 2.538152 4.228847 1.275438 4.333965 2.566078 1.500999 5.852680 3.854333 3.774739 2.467611 2.955694 0.000000 3.343209 2.498352 3.630691 8.746695 6.050572 7.172190 2.543461 4.648408 5.086168 1.543980 3.426545 3.326744 4.560632 5.824996 6.526663 0.000000 6.269689 7.195950 5.221742 1.385415 3.647001 2.426020 5.236803 2.949101 2.555886 6.739104 4.383103 4.989443 3.819287 2.526571 1.495729 7.398595 0.000000 6.540266 6.641186 4.394361 2.353687 2.367152 3.650233 5.025407 2.536067 2.862745 6.430883 3.878426 5.160164 4.271230 1.476277 2.483671 7.078604 1.376834 0.000000 1.468944 5.554277 6.135425 7.639095 7.581156 4.920095 3.729791 5.155867 4.280920 4.202885 4.914417 2.458868 2.870477 6.608002 5.138875 4.693609 6.594753 7.141441 0.000000 7.807051 9.494962 7.700157 1.480848 6.105246 2.775115 7.358122 5.341402 4.525302 8.880211 6.743126 6.753278 5.378630 5.043791 3.034306 9.529805 2.524638 3.743713 7.685936 0.000000 2.351689 2.117885 3.915312 8.651020 6.371013 6.803463 2.150218 4.616571 4.822809 1.104188 3.427964 2.646276 4.036875 5.967452 6.277138 2.179475 7.305333 7.141810 3.717758 9.282208 0.000000 2.791184 5.841511 5.309726 5.062549 5.838662 2.370373 3.467784 3.447202 2.148995 4.724989 3.934257 2.202731 1.092764 4.665633 2.601365 5.375559 4.089243 4.835565 2.585192 5.132723 4.762088 0.000000 4.070914 2.774964 4.403757 9.839703 6.951176 8.243741 3.506845 5.687925 6.161124 2.199799 4.395122 4.283115 5.584733 6.826869 7.614608 1.107290 8.484649 8.124965 5.366792 10.626335 2.524779 6.361501 0.000000 2.866606 3.448994 4.344365 8.646973 6.517435 6.817407 2.791745 4.838534 4.986313 2.176529 3.835635 3.098206 4.262615 6.109310 6.338757 1.103395 7.350319 7.217368 4.027631 9.296564 2.511649 4.912152 1.784933 0.000000 4.099656 2.769740 3.202731 8.449645 5.451895 7.192311 2.805655 4.396400 5.037138 2.195211 3.234904 3.760930 4.791637 5.371166 6.425143 1.103927 7.117594 6.657628 5.436224 9.351522 3.102011 5.683822 1.799911 1.792997 0.000000 7.613318 7.413131 5.036291 2.560081 2.563892 4.556750 5.992257 3.507723 3.956420 7.338335 4.749559 6.224634 5.365562 2.186968 3.482896 7.953745 2.140947 1.094613 8.235894 4.033940 8.097759 5.915595 8.974101 8.153180 7.445424 0.000000 4.681630 0.987300 3.358898 9.547604 6.073939 8.337793 3.305500 5.228178 6.022314 2.057504 3.800007 4.499517 5.736275 6.174681 7.509336 2.635756 8.165323 7.587393 6.115223 10.468847 2.449102 6.680333 2.497214 3.655857 2.970963 8.333298 0.000000 4.701885 1.608318 1.020152 7.496850 3.710109 6.809150 2.430160 3.255718 4.392302 2.391214 1.947507 3.835419 4.631409 3.919038 5.771865 3.147181 6.138383 5.376109 6.114390 8.576350 3.330418 5.711663 3.736179 4.030613 2.870960 6.036259 2.366211 0.000000 2.050809 5.916923 6.863218 8.737060 8.526294 5.993987 4.432701 6.136485 5.347472 4.567945 5.736750 3.332590 3.942129 7.610796 6.238346 4.932541 7.691998 8.210180 1.099614 8.755517 3.889249 3.678784 5.407385 4.219699 5.806573 9.303483 6.328502 6.707150 0.000000 2.132699 6.159801 6.426523 7.296300 7.622846 4.516176 4.115231 5.204792 4.197309 4.743342 5.154472 2.789843 2.853028 6.589012 4.868823 4.991308 6.337761 6.989271 1.105961 7.268868 4.453528 2.360341 5.747316 4.179409 5.589664 8.074045 6.751439 6.531358 1.805661 0.000000 2.132621 5.926264 6.381933 7.315801 7.622445 4.569393 4.075030 5.193675 4.202024 4.725186 5.120117 2.766769 2.855560 6.586444 4.892606 5.475128 6.347977 6.990860 1.105856 7.254306 4.209766 2.391264 6.176044 4.941321 6.189779 8.075156 6.561673 6.417289 1.806101 1.808790 0.000000 7.550314 9.584134 7.886221 2.140436 6.494998 2.500541 7.321931 5.487286 4.520761 8.820614 6.841451 6.594937 5.202699 5.374476 3.047476 9.333730 2.903188 4.194753 7.316613 1.100704 9.203860 4.827474 10.433257 8.984136 9.170796 4.611423 10.535028 8.739146 8.360744 6.762917 6.973187 0.000000 7.509789 9.334808 7.730992 2.142452 6.361220 2.607626 7.215219 5.372591 4.450830 8.724963 6.711647 6.527224 5.157588 5.248458 3.028587 9.514047 2.833117 4.079007 7.307605 1.102312 9.016041 4.829784 10.587597 9.289188 9.450331 4.490791 10.312954 8.539144 8.355432 6.999525 6.738949 1.795562 0.000000 8.904383 10.462180 8.560743 2.039524 6.730290 3.872657 8.384659 6.265204 5.559227 9.907647 7.687940 7.832625 6.467520 5.783844 4.085684 10.550473 3.345579 4.378033 8.781544 1.100977 10.338483 6.232935 11.649390 10.340303 10.322906 4.412948 11.439297 9.469502 9.847393 8.352166 8.333466 1.815363 1.812747 0.000000 C14H14O6 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 0 264.14619999999985 AuxInfo=1/0/N:16,19,20,13,18,10,9,14,12,17,7,8,15,11,2,5,6,3,1,4/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOOOO1O1C3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s7;s3s7s8;s1s7;s9s12;s5s8;s6s9;s10;s4s15;s14s17;s1;s4;s10;s13;s16;s16;s16;s18;s2;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5474172 0.2277811 0.1658399 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= 11026 NPrTT= 57078 LenC2= 9654 LenP2D= 31201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -991.620403370087 -991.626176932621 -0.005773562534 -989.689448663037 1.936728269584 -991.794208280724 -2.104759617688 -991.903288253523 -0.109079972799 -991.954341374285 -0.051053120761 -991.977038678730 -0.022697304446 -991.978848372291 -0.001809693561 -991.979088485257 -0.000240112966 -991.979145765551 -0.000057280294 -991.979168294831 -0.000022529281 -991.979189237321 -0.000020942490 -991.979206210294 -0.000016972973 -991.979208761550 -0.000002551256 -991.979304549125 -0.000095787575 -991.979304788858 -0.000000239733 -991.979304598041 0.000000190817 -991.979304835140 -0.000000237099 -991.979304896041 -0.000000060901 -991.979304896765 -0.000000000724 -991.979304896882 -0.000000000118 -991.979304896912 -0.000000000030 -991.979304896925 -0.000000000013 -991.979304897 23 9.874526170525e+02 -5.433984925389e+03 1.898272876122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957189. IVT= 178138 IEndB= 178138 NGot= 2818572288 MDV= 2477619480 LenX= 2477619480 LenY= 2477567055 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789200. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.18D+03 1.98D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 6.18D+02 3.80D+00. 102 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.52D+00 1.61D-01. 102 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.10D-03 3.72D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.60D-07 4.14D-05. 16 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.24D-11 5.78D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 7.00D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 507 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.694 -7.616 220.443 -1.038 -0.174 88.775 510.492 -82.572 650.096 -12.733 0.479 138.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2064.600S Fri Sep 1 22:00:22 2017 -18.81491 -18.80408 -18.80346 -18.77172 -18.76901 -18.73589 -10.00625 -9.98745 -9.98678 -9.98516 -9.98467 -9.97901 -9.96663 -9.94707 -9.93663 -9.93378 -9.92370 -9.91807 -9.91047 -9.91039 -0.99016 -0.98265 -0.97865 -0.95565 -0.95413 -0.92605 -0.80050 -0.75775 -0.72888 -0.69840 -0.68270 -0.66184 -0.63962 -0.62771 -0.59520 -0.56709 -0.55710 -0.52639 -0.52090 -0.48905 -0.47921 -0.45318 -0.45164 -0.44242 -0.43549 -0.42981 -0.42040 -0.41688 -0.41033 -0.39596 -0.38955 -0.38507 -0.37758 -0.37241 -0.36039 -0.35945 -0.35594 -0.34747 -0.33877 -0.33239 -0.32742 -0.31967 -0.30756 -0.30185 -0.29364 -0.28828 -0.27345 -0.25880 -0.21963 -0.21883 -0.20755 -0.20144 -0.18297 -0.13570 -0.05781 -0.04498 0.00420 0.00898 0.02127 0.03461 0.04298 0.07502 0.08398 0.08939 0.09382 0.10042 0.11547 0.12378 0.13267 0.13807 0.14998 0.15377 0.15736 0.16221 0.16522 0.16829 0.17288 0.17698 0.18080 0.18706 0.19510 0.20139 0.20926 0.21335 0.21812 0.22202 0.22780 0.24923 0.25153 0.25832 0.26647 0.27258 0.27413 0.28113 0.28391 0.28871 0.29899 0.30367 0.30915 0.32530 0.32977 0.33259 0.33484 0.34419 0.35559 0.36388 0.36749 0.37476 0.38108 0.38850 0.39604 0.39905 0.40657 0.41671 0.42432 0.43738 0.44461 0.44723 0.47576 0.48377 0.49473 0.50453 0.50624 0.51496 0.52920 0.54983 0.55771 0.57427 0.57989 0.59648 0.61005 0.61700 0.65437 0.65933 0.69325 0.70385 0.72441 0.73048 0.74925 0.75734 0.77196 0.77956 0.80172 0.80541 0.82588 0.83202 0.83668 0.84017 0.84578 0.85971 0.87556 0.88984 0.90928 0.93173 0.94387 0.97890 1.00051 1.01273 1.01592 1.03609 1.03752 1.05923 1.06273 1.06598 1.07379 1.07717 1.08446 1.09669 1.11335 1.12341 1.12950 1.14056 1.15849 1.16900 1.19193 1.22187 1.23931 1.25239 1.26197 1.36861 1.39176 1.43462 1.63407 1.66587 1.72049 1.76490 1.78186 1.80472 22.24787 22.46831 22.49685 22.51642 22.54624 22.56046 22.58562 22.60531 22.61094 22.64498 22.71338 22.73837 22.74681 22.80299 41.46304 41.52379 41.54246 41.54567 41.56491 41.58525 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 O O O O O O 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 -0.277483 -0.520428 -0.359430 -0.255312 -0.183994 -0.220974 0.158375 0.170135 0.384197 -0.194932 0.024948 0.180481 -0.605414 0.023654 -0.114998 -0.685206 0.254613 -0.481933 -0.530959 -0.495429 0.262039 0.299058 0.209358 0.252993 0.243083 0.277443 0.374786 0.392289 0.244389 0.231850 0.232957 0.246906 0.234442 0.228496 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 O O O O O O C C C C C C C C C C C C C C -0.277483 -0.145642 0.032859 -0.255312 -0.183994 -0.220974 0.158375 0.170135 0.384197 0.067108 0.024948 0.180481 -0.306356 0.023654 -0.114998 0.020229 0.254613 -0.204490 0.178236 0.214415 0.00000 1.85658322e+00 2.37021005e+00 6.37029841e-02 2.71694475e+02 -7.61607709e+00 2.20442864e+02 -1.03802319e+00 -1.74308318e-01 8.87752724e+01 -7.8350 -0.0008 -0.0007 -0.0006 2.4123 7.8146 17.6394 41.1610 49.1071 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5247 41.1440 49.0992 58.3932 76.5522 98.8877 137.1154 144.8274 165.5757 185.0580 197.3618 200.6980 230.2997 232.6647 250.7510 277.4927 299.2487 302.5439 336.6771 364.3930 367.7901 393.4897 401.2035 406.4770 429.9785 449.8290 458.8218 484.3026 494.1190 577.1526 587.8470 619.4948 623.7380 672.8101 714.0140 727.9019 781.8240 789.2040 809.8597 831.3367 852.7026 871.1382 892.1119 899.2605 934.5966 946.4235 997.0651 1050.6841 1059.6746 1077.9099 1097.8439 1102.7802 1113.7259 1129.6207 1148.1692 1162.3214 1189.2067 1207.9184 1220.5992 1278.2017 1293.2420 1307.4152 1341.2526 1360.7467 1375.1231 1384.0473 1403.3603 1431.8623 1440.0250 1444.7296 1452.5074 1454.6557 1463.9331 1468.0991 1473.3416 1474.8148 1506.7000 1520.0125 1535.2935 1577.3693 1606.8855 1615.4025 2975.3318 2978.9341 3005.5445 3031.2818 3038.7854 3069.2314 3076.4300 3103.3697 3117.3053 3131.3295 3131.8352 3169.9906 3170.8313 3608.7329 3.3116 6.6899 3.5680 4.5405 6.8337 4.0984 4.3832 4.7056 3.0507 3.6687 3.1538 1.3476 3.4233 1.3220 1.1959 3.7506 6.5215 3.2722 1.7651 3.1672 7.2807 5.2521 4.2302 5.8090 5.5366 6.6379 6.2615 5.3474 7.6664 5.0574 4.5332 6.6624 6.3487 4.7883 4.9186 5.4804 7.6815 4.6342 3.0342 3.0132 1.3830 2.8078 1.5561 1.9629 7.9963 4.1821 2.2367 2.0568 4.9277 3.2670 2.8850 1.2404 1.2594 2.2322 1.4515 1.5166 1.5423 1.7326 2.1516 5.0441 3.5044 1.2138 3.3385 2.2780 2.5501 1.2101 4.7182 2.8992 1.2156 1.3951 1.0621 1.0577 1.0699 1.0498 1.0590 1.0839 3.0693 4.0609 7.9301 8.5709 4.3131 7.7030 1.0320 1.0375 1.0283 1.0776 1.0760 1.1046 1.0967 1.1005 1.1047 1.1061 1.1012 1.0916 1.0908 1.0665 0.0006 0.0067 0.0051 0.0091 0.0236 0.0236 0.0486 0.0582 0.0493 0.0740 0.0724 0.0320 0.1070 0.0422 0.0443 0.1702 0.3441 0.1765 0.1179 0.2478 0.5803 0.4791 0.4012 0.5655 0.6031 0.7914 0.7766 0.7390 1.1028 0.9926 0.9230 1.5065 1.4552 1.2771 1.4774 1.7108 2.7664 1.7006 1.1725 1.2270 0.5925 1.2554 0.7297 0.9352 4.1152 2.2071 1.3101 1.3378 3.2602 2.2365 2.0487 0.8887 0.9204 1.6783 1.1274 1.2072 1.2851 1.4894 1.8886 4.8555 3.4532 1.2225 3.5386 2.4852 2.8411 1.3657 5.4747 3.5022 1.4852 1.7157 1.3202 1.3186 1.3510 1.3331 1.3544 1.3890 4.1053 5.5280 11.0132 12.5645 6.5615 11.8433 5.3825 5.4247 5.4730 5.8337 5.8539 6.1306 6.1155 6.2449 6.3250 6.3901 6.3637 6.4628 6.4615 8.1832 10.1696 0.4107 1.0017 0.8243 0.2507 2.5522 4.4706 7.5717 2.3425 3.9205 1.2430 1.7052 8.7232 0.1924 0.4323 14.9661 4.9498 3.4159 96.9945 21.9428 2.0062 3.6773 18.0318 25.5402 15.0230 16.1442 5.5797 6.2054 1.4908 6.2174 4.3038 1.2938 3.0498 34.6203 1.8931 10.1137 10.7923 7.6912 4.7882 55.4595 113.6701 14.9180 0.9005 45.1034 1.4742 34.1232 30.5650 120.8306 152.7702 96.1489 40.9805 1.1780 0.1975 15.3023 4.5213 29.3729 71.3643 196.3344 45.4341 268.9974 219.6895 12.6634 74.1297 11.6761 87.9908 17.9084 31.3992 7.2030 15.6141 12.8831 46.4589 25.5417 10.6624 15.1730 40.7518 12.0335 11.7900 70.4465 453.6799 101.4157 152.4793 118.7977 52.8382 30.1877 62.7055 415.9336 347.9986 34.3547 70.9421 11.5376 31.2612 38.1247 17.1428 3.9755 2.3962 12.6040 8 8 8 8 8 8 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 0.00 0.00 0.01 -0.02 0.01 -0.08 -0.01 0.00 -0.02 0.00 0.01 0.05 0.00 0.00 0.07 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.08 0.03 -0.02 -0.07 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.04 0.01 -0.03 -0.36 -0.02 0.01 -0.06 0.00 0.00 0.06 0.03 -0.02 -0.10 0.05 -0.02 -0.05 0.05 -0.02 -0.06 0.00 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