Gaussian 09 GINC-KIMIK2099 CBGUSER 000134369 EM64L-G09RevD.01 13-Jul-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 288.1675999999998 0 1 AuxInfo=1/0/N:22,17,18,19,20,15,14,8,12,21,16,13,11,10,9,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:36OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s7;s9;s1s10;s8;s4s10;s11;s13;s5s14s15;s12;s12;s17;s18;s6s19s20;s4;s8;s8;s14;s2;s15;s17;s18;s19;s20;s5;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31732.inp" -scrdir="/scratch/" chk=000134369.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 000134369 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13 14 14 15 15 17 17 18 18 19 19 20 20 22 22 22 7 11 7 26 9 13 22 16 32 21 36 8 9 12 23 24 10 11 13 14 17 18 15 16 25 16 27 19 28 20 29 21 30 21 31 33 34 35 1.4477 1.3714 1.4169 0.9722 1.2153 1.3544 1.4298 1.3628 0.9724 1.3611 0.9727 1.5236 1.5125 1.5052 1.0984 1.0983 1.4385 1.3807 1.3795 1.381 1.3879 1.3879 1.3954 1.399 1.0849 1.4076 1.0857 1.3949 1.0863 1.3948 1.0864 1.3948 1.0867 1.3949 1.0865 1.0949 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 16 21 1 1 1 2 2 8 7 7 7 12 12 23 3 3 7 9 9 11 1 1 10 8 8 17 4 4 10 11 11 16 13 13 16 5 5 14 12 12 19 12 12 20 17 17 21 18 18 21 6 6 19 4 4 4 33 33 34 1 2 4 5 6 7 7 7 7 7 7 8 8 8 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 22 22 22 11 26 22 32 36 2 8 9 8 9 9 12 23 24 23 24 24 7 10 10 11 13 13 10 14 14 17 18 18 10 15 15 16 25 25 16 27 27 14 15 15 19 28 28 20 29 29 21 30 30 21 31 31 19 20 20 33 34 35 34 35 35 106.1805 108.1118 117.3125 109.1054 108.9074 111.9362 109.0682 105.9492 111.4449 107.5136 110.7907 111.7505 110.3163 110.726 108.8256 109.1232 105.9108 127.7704 125.4972 106.7233 105.8675 130.9652 123.1665 115.2654 124.2791 120.4555 119.5348 119.4704 120.9948 122.28 120.7873 116.9327 117.9847 121.057 120.9583 120.6413 122.5807 116.7779 119.6622 119.5185 120.8193 119.5044 121.1273 119.3683 119.5033 121.1514 119.3453 119.9953 119.2795 120.7253 119.9989 119.6602 120.3408 119.9697 120.027 120.0033 107.172 111.4223 111.4258 107.127 107.1342 112.2343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 26 26 26 22 22 13 13 13 32 32 36 36 1 1 1 2 2 2 9 9 9 1 1 2 2 8 8 7 7 23 23 24 24 3 3 7 7 9 9 13 13 9 9 11 11 1 1 10 10 8 8 18 18 8 8 17 17 4 4 10 10 11 11 25 25 13 13 27 27 12 12 28 28 12 12 29 29 17 17 30 30 18 18 31 31 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 11 11 7 7 7 13 13 22 22 22 16 16 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 8 9 10 14 1 8 9 10 15 33 34 35 14 15 19 20 12 23 24 12 23 24 12 23 24 3 10 3 10 3 10 17 18 17 18 17 18 11 13 11 13 1 14 1 14 4 15 4 15 16 25 16 25 19 28 19 28 20 29 20 29 16 27 16 27 5 15 5 15 5 14 5 14 21 30 21 30 21 31 21 31 6 20 6 20 6 19 6 19 117.9736 -118.2308 1.0692 -0.59 179.4538 -70.2153 167.3336 45.743 -179.997 -0.0123 179.9937 63.0993 -63.1014 179.9828 0.0452 0.0165 179.9903 -63.7595 175.0301 58.1165 60.3265 -60.884 -177.7976 179.9944 58.784 -58.1296 177.7474 -1.1968 57.9062 -121.038 -64.092 116.9638 -89.9611 89.9971 32.1094 -147.9324 147.245 -32.7967 -178.1234 1.5511 0.8514 -179.4741 -0.1879 179.7701 -179.8942 0.0637 0.2677 -179.7175 179.8937 -0.0915 179.9574 -0.0429 0.0034 -179.9969 179.9802 -0.0628 0.0227 179.9796 -179.9673 0.1089 -0.0097 -179.9335 -179.9305 0.0392 0.0549 -179.9754 -179.9742 -0.0374 0.0261 179.9629 179.9445 0.0076 -0.0269 -179.9637 -0.0155 179.9832 -179.9732 0.0255 -0.0103 -179.9742 179.9148 -0.049 179.9695 -0.0043 -0.0292 179.997 -179.9565 0.0173 0.0071 179.9809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10820 LenP2D= 34700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.54D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00445 0.00683 0.01115 0.01298 0.01611 0.01745 0.02023 0.02045 0.02083 0.02093 0.02156 0.02157 0.02157 0.02165 0.02176 0.02183 0.02197 0.02201 0.02207 0.02225 0.02239 0.02242 0.02251 0.02291 0.02298 0.03100 0.04052 0.05317 0.05661 0.07095 0.09340 0.10071 0.10746 0.10874 0.12922 0.14251 0.15510 0.15777 0.15994 0.15999 0.15999 0.16000 0.16000 0.16004 0.16013 0.16067 0.16093 0.16646 0.19002 0.20593 0.21370 0.22037 0.22160 0.23134 0.23762 0.24164 0.24284 0.24970 0.25000 0.25009 0.25099 0.25780 0.26306 0.29448 0.30097 0.32450 0.33693 0.33876 0.33990 0.34226 0.34248 0.34344 0.35207 0.35217 0.35243 0.35270 0.35482 0.35957 0.38300 0.39937 0.41421 0.42333 0.42793 0.43141 0.44084 0.45232 0.46248 0.46612 0.46840 0.47480 0.47694 0.48286 0.48620 0.50693 0.52227 0.52551 0.52855 0.52920 0.53100 0.59099 0.95739 RFO step: Lambda=-6.95389051D-08. 1 2 3 0.00107311 0.00000113 0.00000000 0.00000108 0.00000015 0.00000015 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 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 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 2.89192 2.63338 2.69008 1.87265 2.38241 2.61808 2.77565 2.64188 1.86999 2.66217 1.86950 2.91097 2.98127 2.87009 2.08981 2.08840 2.75649 2.69649 2.69366 2.64554 2.67618 2.68107 2.67417 2.66881 2.06110 2.69270 2.06954 2.66696 2.06949 2.66237 2.07128 2.67495 2.07537 2.67045 2.06728 2.07639 2.09150 2.09146 1.87533 1.92990 2.06355 1.94638 1.92994 1.90727 1.90061 1.81681 1.89170 1.98543 1.95924 1.99367 1.84196 1.87512 1.94201 1.93151 1.87325 2.12753 2.30173 1.85387 1.89403 2.31386 2.07524 1.98302 2.14558 2.15459 2.10988 2.10896 2.06434 2.03206 2.17152 2.07960 2.02668 2.14263 2.11387 2.08417 2.11256 2.08645 2.02431 2.11284 2.14604 2.11388 2.08359 2.08561 2.11915 2.08377 2.08022 2.08624 2.09545 2.10149 2.08288 2.12267 2.07763 2.14272 2.04060 2.09987 1.82846 1.93827 1.93852 1.91789 1.91756 1.92122 2.18003 -2.03975 0.05315 -0.03732 3.10606 -1.26740 2.94682 0.75438 3.13760 -0.00024 -3.14103 1.07254 -1.07168 3.13957 -0.00106 0.01379 -3.13106 -1.12761 3.01674 1.02199 0.94558 -1.19326 3.09517 -3.12989 1.01446 -0.98029 3.10082 -0.05121 1.02658 -2.12546 -1.12957 2.00159 -1.51980 1.62045 0.56352 -2.57942 2.64462 -0.49832 -3.12190 0.00827 0.03160 -3.12142 0.00289 -3.14049 -3.12909 0.01072 0.00551 -3.13962 3.13473 -0.01041 3.13422 -0.00220 -0.00541 3.14135 3.14099 0.01485 0.00070 -3.12543 -3.14135 -0.00989 -0.00107 3.13039 -3.13995 0.00459 0.00549 -3.13316 -3.14053 0.00009 -0.00401 3.13660 3.14032 -0.00025 -0.00417 3.13845 -0.00005 -3.14113 3.12607 -0.01501 0.00076 -3.14126 -3.13072 0.01045 3.13796 -0.00028 -0.00415 3.14080 -3.13850 -0.00007 0.00351 -3.14125 -0.00010 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00008 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -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 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00007 0.00006 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00004 -0.00003 0.00000 0.00002 0.00003 0.00004 0.00005 -0.00001 -0.00002 -0.00008 0.00119 0.00123 0.00109 -0.00060 -0.00044 -0.00412 -0.00421 -0.00389 0.00016 0.00022 -0.00015 -0.00018 -0.00013 -0.00011 -0.00005 -0.00001 0.00000 0.00004 0.00010 0.00002 0.00023 0.00030 0.00022 -0.00001 0.00006 -0.00002 -0.00147 -0.00121 -0.00174 -0.00148 -0.00148 -0.00121 0.00013 0.00011 -0.00004 -0.00006 0.00017 0.00015 0.00119 0.00071 0.00089 0.00041 -0.00021 -0.00038 0.00019 0.00003 0.00056 0.00051 0.00004 -0.00001 -0.00020 -0.00009 -0.00002 0.00009 0.00001 0.00002 0.00003 0.00004 -0.00002 0.00002 -0.00004 0.00000 -0.00006 0.00003 0.00000 0.00009 0.00006 0.00000 -0.00004 -0.00011 -0.00006 0.00001 -0.00014 -0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 2.89147 2.63350 2.69018 1.87264 2.38246 2.61810 2.77554 2.64197 1.86999 2.66222 1.86950 2.91114 2.98127 2.86998 2.08979 2.08839 2.75624 2.69648 2.69367 2.64548 2.67619 2.68106 2.67413 2.66881 2.06108 2.69264 2.06950 2.66692 2.06948 2.66234 2.07128 2.67491 2.07534 2.67044 2.06726 2.07636 2.09150 2.09147 1.87526 1.92975 2.06359 1.94631 1.92991 1.90746 1.90062 1.81692 1.89164 1.98537 1.95906 1.99357 1.84185 1.87513 1.94206 1.93155 1.87336 2.12750 2.30184 1.85378 1.89406 2.31393 2.07514 1.98296 2.14556 2.15466 2.10988 2.10897 2.06433 2.03203 2.17148 2.07967 2.02665 2.14268 2.11384 2.08415 2.11250 2.08653 2.02429 2.11284 2.14605 2.11390 2.08352 2.08566 2.11914 2.08377 2.08023 2.08622 2.09549 2.10148 2.08288 2.12271 2.07759 2.14269 2.04060 2.09989 1.82849 1.93830 1.93857 1.91788 1.91754 1.92114 2.18121 -2.03852 0.05424 -0.03792 3.10562 -1.27152 2.94261 0.75048 3.13776 -0.00003 -3.14118 1.07236 -1.07181 3.13946 -0.00111 0.01377 -3.13105 -1.12757 3.01684 1.02201 0.94581 -1.19296 3.09540 -3.12990 1.01452 -0.98031 3.09935 -0.05242 1.02484 -2.12693 -1.13104 2.00037 -1.51967 1.62056 0.56348 -2.57948 2.64479 -0.49817 -3.12071 0.00898 0.03249 -3.12101 0.00268 -3.14086 -3.12889 0.01074 0.00607 -3.13912 3.13477 -0.01042 3.13402 -0.00229 -0.00543 3.14143 3.14099 0.01487 0.00073 -3.12539 -3.14137 -0.00987 -0.00110 3.13039 -3.14001 0.00461 0.00548 -3.13308 -3.14046 0.00009 -0.00405 3.13650 3.14026 -0.00023 -0.00431 3.13837 -0.00004 -3.14113 3.12606 -0.01503 0.00077 -3.14124 -3.13074 0.01043 3.13794 -0.00031 -0.00416 3.14078 -3.13849 -0.00005 0.00351 -3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000013 0.008122 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.508258e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13 14 14 15 15 17 17 18 18 19 19 20 20 22 22 22 7 11 7 26 9 13 22 16 32 21 36 8 9 12 23 24 10 11 13 14 17 18 15 16 25 16 27 19 28 20 29 21 30 21 31 33 34 35 1.5303 1.3935 1.4235 0.991 1.2607 1.3854 1.4688 1.398 0.9896 1.4088 0.9893 1.5404 1.5776 1.5188 1.1059 1.1051 1.4587 1.4269 1.4254 1.4 1.4162 1.4188 1.4151 1.4123 1.0907 1.4249 1.0952 1.4113 1.0951 1.4089 1.0961 1.4155 1.0982 1.4131 1.094 1.0988 1.1068 1.1068 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 13 16 21 1 1 1 2 2 8 7 7 7 12 12 23 3 3 7 9 9 11 1 1 10 8 8 17 4 4 10 11 11 16 13 13 16 5 5 14 12 12 19 12 12 20 17 17 21 18 18 21 6 6 19 4 4 4 33 33 34 1 2 4 5 6 7 7 7 7 7 7 8 8 8 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 22 22 22 11 26 22 32 36 2 8 9 8 9 9 12 23 24 23 24 24 7 10 10 11 13 13 10 14 14 17 18 18 10 15 15 16 25 25 16 27 27 14 15 15 19 28 28 20 29 29 21 30 30 21 31 31 19 20 20 33 34 35 34 35 35 107.4484 110.575 118.2326 111.5193 110.5773 109.2785 108.8968 104.0955 108.3863 113.7568 112.256 114.229 105.5367 107.4367 111.2687 110.6673 107.3291 121.8985 131.8792 106.2189 108.5199 132.5746 118.9025 113.6187 122.9325 123.4487 120.8872 120.8346 118.2782 116.4283 124.4189 119.1525 116.1202 122.7635 121.1156 119.4143 121.0409 119.5446 115.9842 121.0568 122.959 121.1166 119.3809 119.4966 121.4182 119.3913 119.188 119.5329 120.0606 120.4065 119.3404 121.6202 119.0394 122.7686 116.9175 120.3136 104.7628 111.0544 111.069 109.8872 109.8684 110.0776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 26 26 26 22 22 13 13 13 32 32 36 36 1 1 1 2 2 2 9 9 9 1 1 2 2 8 8 7 7 23 23 24 24 3 3 7 7 9 9 13 13 9 9 11 11 1 1 10 10 8 8 18 18 8 8 17 17 4 4 10 10 11 11 25 25 13 13 27 27 12 12 28 28 12 12 29 29 17 17 30 30 18 18 31 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 11 11 7 7 7 13 13 22 22 22 16 16 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 8 9 10 14 1 8 9 10 15 33 34 35 14 15 19 20 12 23 24 12 23 24 12 23 24 3 10 3 10 3 10 17 18 17 18 17 18 11 13 11 13 1 14 1 14 4 15 4 15 16 25 16 25 19 28 19 28 20 29 20 29 16 27 16 27 5 15 5 15 5 14 5 14 21 30 21 30 21 31 21 31 6 20 6 20 6 19 6 124.9064 -116.8691 3.0451 -2.138 177.964 -72.6165 168.8402 43.2227 179.7712 -0.014 -179.9678 61.4519 -61.4025 179.8843 -0.0609 0.7899 -179.3963 -64.6073 172.8464 58.5556 54.1776 -68.3688 177.3405 -179.3294 58.1242 -56.1666 177.6638 -2.9343 58.8185 -121.7796 -64.7194 114.6824 -87.078 92.845 32.2871 -147.7899 151.5257 -28.5514 -178.8715 0.4738 1.8105 -178.8442 0.1659 -179.9367 -179.2834 0.614 0.3158 -179.8871 179.6067 -0.5962 179.5778 -0.1261 -0.3102 179.9859 179.9653 0.851 0.0404 -179.0739 -179.9861 -0.5666 -0.0612 179.3584 -179.9058 0.2627 0.3144 -179.517 -179.939 0.005 -0.2298 179.7142 179.9271 -0.0141 -0.2389 179.8199 -0.0027 -179.9735 179.1106 -0.8602 0.0436 -179.9808 -179.3771 0.5985 179.7918 -0.0158 -0.2375 179.9548 -179.8229 -0.0043 0.2009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1675999999998 AuxInfo=1/0/N:22,17,18,19,20,15,14,8,12,21,16,13,11,10,9,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:36OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s7;s9;s1s10;s8;s4s10;s11;s13;s5s14s15;s12;s12;s17;s18;s6s19s20;s4;s8;s8;s14;s2;s15;s17;s18;s19;s20;s5;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374035 0.000000 3.546867 2.927333 0.000000 4.715946 5.240101 2.981231 0.000000 4.817445 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6.582851 6.253935 7.217348 2.374926 9.550852 8.282132 11.760243 10.767612 4.580916 1.805215 1.814072 0.000000 7.082432 6.602843 9.069042 11.455147 11.359253 0.989294 6.977074 6.217341 8.513165 9.228792 8.443643 4.716290 10.627915 9.150514 11.221598 10.536475 3.936013 4.417285 2.536439 3.243643 1.985692 12.888925 6.587381 6.796402 8.794095 7.384535 12.308280 4.656980 5.372529 2.378442 3.570203 12.299566 13.388368 13.323729 13.142948 0.000000 0.6081500 0.1329036 0.1144522 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= 237 237 237 238 239 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10717 LenP2D= 34184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.34D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1067.66734414375 -1067.80281105236 -0.135466908605 -1067.93504981040 -0.132238758042 -1064.90509237994 3.029957430457 -1067.71002240655 -2.804930026605 -1068.05091638544 -0.340893978890 -1068.06731986547 -0.016403480034 -1068.06895556401 -0.001635698535 -1068.06950711397 -0.000551549963 -1068.06951360335 -0.000006489377 -1068.06949141545 0.000022187898 -1068.06949153251 -0.000000117067 -1068.06949192181 -0.000000389298 -1068.06949197272 -0.000000050904 -1068.06949200519 -0.000000032469 -1068.06949200781 -0.000000002627 -1068.06949200802 -0.000000000202 -1068.06949200799 0.000000000027 -1068.06949200801 -0.000000000019 -1068.06949201 19 1.064984485699e+03 -6.011905584436e+03 2.122487912445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 2818572288 MDV= 2341686557 LenX= 2341686557 LenY= 2341624612 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16590420e+00 -3.44208963e-01 -1.63681061e-02 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009676182 -0.020779521 0.006818554 0.027089967 -0.001067029 -0.000040307 0.001712432 0.073007716 -0.006956143 0.012652763 0.027573758 -0.001016921 0.005991647 -0.023476257 0.003702218 0.021770179 -0.025911098 -0.002203041 0.013328372 0.029768290 -0.011629905 0.013297832 0.003768391 -0.002643082 -0.024257231 -0.035756985 -0.004690329 0.019606458 0.026224766 -0.000786120 -0.017959427 -0.033107864 0.001027210 -0.025059860 0.012210232 -0.006207277 -0.024486756 -0.020623628 -0.001061356 0.010939650 -0.025976483 0.004351464 -0.009696488 -0.012883335 -0.000170059 0.010429049 0.019728139 -0.000575475 0.010980352 0.006537196 0.005441735 0.007561051 -0.011168134 -0.002171958 -0.001078763 0.012446946 0.004416553 -0.000335263 -0.016937625 -0.006280895 -0.013981025 0.007886560 -0.001297970 -0.015601950 0.011487970 -0.003890900 -0.005742441 0.005288543 0.004022408 -0.007395339 -0.003137988 -0.000306445 0.001235796 -0.005494026 0.000958928 -0.009889365 0.002326689 0.015135189 -0.006459360 0.002474485 -0.001499393 -0.003158214 0.004686093 0.001399268 -0.004811988 -0.002057163 -0.001998451 0.007050145 0.003660769 0.003737902 0.004162282 -0.004948746 -0.000509083 -0.016445070 -0.003575747 -0.002314401 0.002749241 0.005586339 -0.000187654 -0.004025037 -0.006599868 0.004379334 -0.002658129 -0.007523703 -0.003904256 0.012808311 0.006362319 0.006950658 0.073007716 0.014130144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.10343503414 -1068.10344599493 -0.000010960796 -1068.10344555937 0.000000435565 -1068.10344610215 -0.000000542783 -1068.10344610783 -0.000000005676 -1068.10344611854 -0.000000010712 -1068.10344611891 -0.000000000367 -1068.10344611891 -0.000000000005 -1068.10344611888 0.000000000034 -1068.10344612 9 1.063196114743e+03 -5.933274889335e+03 2.084497659186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 2818572288 MDV= 2341686557 LenX= 2341686557 LenY= 2341624612 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= 30876 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 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 -18.819552 -18.817653 -18.804598 -18.786709 -18.784763 -18.755518 -10.020323 -10.002512 -10.000828 -9.990341 -9.987485 -9.969245 -9.959079 -9.929807 -9.925355 -9.917207 -9.907265 -9.903248 -9.900377 -9.897847 -9.897273 -9.894031 -1.005352 -0.999375 -0.996768 -0.961422 -0.952818 -0.943834 -0.797959 -0.770416 -0.727472 -0.713689 -0.701028 -0.672547 -0.669862 -0.654731 -0.616606 -0.576030 -0.570046 -0.553177 -0.535175 -0.526805 -0.511750 -0.496695 -0.483540 -0.471109 -0.469139 -0.445870 -0.435714 -0.425464 -0.414603 -0.411813 -0.405217 -0.394530 -0.384874 -0.384271 -0.377543 -0.368522 -0.356607 -0.356195 -0.348478 -0.344838 -0.338852 -0.335495 -0.329878 -0.323374 -0.312315 -0.310656 -0.302112 -0.301390 -0.284832 -0.277701 -0.263393 -0.254149 -0.218446 -0.216380 -0.212686 -0.200259 -0.184952 -0.097870 -0.041883 -0.029136 -0.019390 -0.008955 0.007296 0.024028 0.039067 0.045611 0.053276 0.070002 0.077943 0.096145 0.101140 0.104246 0.121822 0.131394 0.139698 0.142720 0.145491 0.151704 0.152245 0.156782 0.159681 0.162483 0.166918 0.174936 0.178586 0.185049 0.195161 0.205483 0.210473 0.214104 0.215343 0.232781 0.242614 0.250670 0.261654 0.266149 0.277829 0.283998 0.288833 0.290145 0.294000 0.305717 0.310414 0.315489 0.321010 0.323865 0.333039 0.336396 0.344056 0.346468 0.355427 0.362760 0.368496 0.372533 0.376244 0.376786 0.386851 0.394672 0.397722 0.402779 0.404192 0.410036 0.417526 0.425038 0.428320 0.435096 0.447837 0.448206 0.453096 0.469469 0.474133 0.494847 0.505875 0.509391 0.525425 0.534179 0.549602 0.556720 0.565058 0.572662 0.582776 0.597103 0.608585 0.628482 0.652935 0.659105 0.665261 0.670197 0.675688 0.687840 0.701748 0.712107 0.720992 0.737987 0.747878 0.759139 0.778539 0.780092 0.792309 0.811681 0.815689 0.827161 0.839618 0.860110 0.869986 0.889585 0.896663 0.907250 0.920434 0.927836 0.940864 0.953832 0.960159 0.968924 0.982417 1.005155 1.022558 1.031236 1.043863 1.054978 1.064315 1.067343 1.082202 1.093902 1.127680 1.138279 1.158451 1.167098 1.178137 1.189848 1.220886 1.226875 1.288157 1.318028 1.352913 1.370519 1.424056 1.479295 1.660469 1.702462 1.723792 1.748404 1.783744 1.846522 22.247652 22.339549 22.487164 22.498023 22.514522 22.549344 22.553082 22.584145 22.605924 22.641124 22.672957 22.686851 22.706056 22.713370 22.768142 22.790984 41.482313 41.520963 41.528741 41.538993 41.559749 41.578691 29.116641 29.115840 29.115470 29.116532 29.117035 29.116914 15.960167 15.957417 15.955928 15.954046 15.953917 15.958032 15.957489 15.953346 15.950651 15.953084 15.954887 15.955275 15.954769 15.954879 15.954993 15.954681 2.355798 2.571094 2.560215 2.582450 2.641208 2.705130 1.684624 1.533542 1.759061 1.655567 1.821355 1.675356 1.605674 1.778937 1.750130 1.688661 1.825414 1.486136 1.596619 1.693928 1.876176 1.576932 1.441576 1.513398 1.750087 1.485966 1.222767 1.508032 1.422921 1.640442 1.394127 1.448161 1.342124 1.436681 1.525420 1.199687 1.781619 1.917302 1.513466 1.388277 2.124243 1.802635 1.840467 1.884471 1.914718 2.108074 1.844542 2.218404 1.710226 1.617806 2.207918 2.160084 1.233376 1.793878 1.739795 2.370341 1.689026 2.047694 1.766254 1.395870 1.681829 1.866106 1.508421 2.063850 1.467313 1.530687 2.520556 1.363083 1.634655 1.470296 1.604227 2.024340 1.700499 1.680332 1.305113 1.562830 1.647997 1.239357 1.789781 1.822554 2.217380 1.383895 1.494077 1.728431 1.927752 2.238796 2.017190 2.037484 1.749570 1.421432 1.425474 1.259100 1.535733 1.421296 1.438061 1.490492 1.449015 1.822269 1.409050 1.769206 1.554554 1.446310 1.566428 1.815402 1.387656 1.482540 1.617448 1.499590 1.903299 1.950383 1.789057 1.747500 1.774235 2.141541 1.967867 1.836624 2.442210 2.275450 1.714641 2.226618 2.199357 1.892779 1.885313 1.686060 1.862019 1.671822 2.113824 1.950126 2.223185 2.107518 2.029035 1.876703 1.993402 2.129752 2.234969 1.727132 2.573593 2.044362 2.192235 2.752274 2.427686 2.492107 2.188168 3.093913 2.887081 2.616051 2.058491 2.469264 2.369578 2.338100 2.464077 2.443925 2.611193 2.276934 2.347646 2.558388 2.561504 2.333127 2.555930 2.795277 2.843118 2.781281 2.759490 2.971932 3.019182 2.809920 2.863213 2.750578 2.807641 2.891168 2.776681 2.712717 2.883511 2.869610 2.829107 2.929614 2.704862 2.500820 2.852988 3.014054 2.820790 2.716269 2.901863 2.854783 2.896779 2.929619 2.947549 2.838707 2.694819 2.734712 2.743565 3.077633 2.932967 2.922832 2.758189 2.896594 3.073058 3.000275 5.105919 5.140861 5.099958 5.228557 5.383330 5.372175 57.410681 57.406183 57.401326 57.397210 57.414549 57.406020 57.406218 57.408298 57.397043 57.400458 57.397422 57.389158 57.393989 57.397522 57.385073 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13245 0.85917 0.95433 0.92344 1.05382 1.06988 1.27431 0.25446 0.27616 0.45189 1.13234 0.85940 0.94884 0.91078 1.15967 1.29493 0.99422 0.37496 0.48564 0.22231 1.13256 0.85910 0.98083 0.85804 1.32598 1.05432 0.97896 0.42730 0.21111 0.34667 1.13234 0.85931 0.95013 0.89805 1.02194 1.12866 1.27607 0.18326 0.32247 0.44633 1.13231 0.85942 0.95059 0.89853 1.04794 1.10752 1.29786 0.24769 0.36012 0.51591 1.13231 0.85944 0.94862 0.89927 1.01004 1.18203 1.26071 0.25438 0.41619 0.47480 1.17465 0.81370 0.75709 0.52386 0.92104 0.68748 0.81390 0.08747 0.04235 0.06562 1.17422 0.81409 0.72359 0.70378 0.86925 0.94663 0.87954 0.08532 0.26020 0.17472 1.17455 0.81374 0.78063 0.30615 0.89698 0.87461 0.72148 0.10977 0.07823 0.18635 1.17416 0.81391 0.73765 0.45511 0.89868 0.90001 0.87663 -0.02824 -0.08305 0.26949 1.17445 0.81376 0.77599 0.33243 0.78159 0.96968 0.78192 0.02287 -0.14294 0.18317 1.17436 0.81398 0.75157 0.39446 0.87601 0.89508 0.82088 -0.12192 -0.21040 0.09723 1.17447 0.81379 0.77725 0.33083 0.90654 0.82835 0.78914 -0.07505 0.02460 0.16395 1.17421 0.81416 0.73805 0.56181 0.89302 0.93201 0.84985 0.15058 0.18075 0.24978 1.17419 0.81414 0.73047 0.56272 0.91726 0.88355 0.87562 0.17749 0.14447 0.31906 1.17452 0.81394 0.78024 0.32788 0.92494 0.79373 0.78872 -0.13999 -0.03197 0.17716 1.17441 0.81402 0.75528 0.54607 0.89638 0.92086 0.78792 0.03401 0.21596 0.19814 1.17441 0.81402 0.75411 0.54925 0.91256 0.89898 0.79428 0.12955 0.09028 0.24491 1.17432 0.81415 0.74379 0.53224 0.91718 0.88573 0.83277 0.17088 0.06426 0.25941 1.17434 0.81413 0.74895 0.53573 0.89732 0.91920 0.81393 0.05558 0.17686 0.21668 1.17448 0.81405 0.77611 0.32511 0.77956 0.90642 0.83590 -0.01041 -0.02426 0.14068 1.17435 0.81430 0.74955 0.69214 0.69029 0.98835 0.95767 0.05664 0.23400 0.17469 0.50662 0.23707 0.51102 0.25457 0.50511 0.20983 0.48310 0.15367 0.51187 0.25032 0.51531 0.24282 0.51614 0.25314 0.51361 0.27167 0.51177 0.24180 0.48316 0.15597 0.51142 0.22847 0.51126 0.26502 0.51124 0.26475 0.48561 0.16338 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.249905 -0.383085 -0.174874 -0.218562 -0.417906 -0.437783 0.112855 -0.631330 0.057500 -0.014336 0.307062 0.508760 0.266114 -0.544202 -0.598970 0.390841 -0.343044 -0.362356 -0.394732 -0.352700 0.282345 -0.531983 0.256313 0.234413 0.285064 0.363225 0.237811 0.241879 0.230718 0.214721 0.246425 0.360868 0.260108 0.223718 0.224018 0.351009 0.00000 -2.30306811e+00 -3.88344684e-01 7.26677182e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8538 -0.9871 0.1847 5.9393 -75.9410 -137.8183 -124.3030 16.0368 9.9013 4.4946 36.7464 -25.1309 -11.6156 16.0368 9.9013 4.4946 -192.1943 -24.0691 17.5256 -5.4091 35.8815 25.3719 -3.6426 10.0987 -3.0179 4.2454 -6633.0772 -1996.0685 -368.7758 539.1745 580.7703 55.2950 23.7431 -6.4076 28.2124 -1790.9805 -1657.5079 -367.1566 18.3028 9.1413 -27.9080 0 -1068.1034461 4.633E-9 2.728E-5 27.3200787,-18.6841827,-8.635896,11.9229765,7.3613564,3.3416002 C01 [X(C16H14O6)] -2.3030681 -0.3883447 0.0726677 @ 0.000055864 0.000107333 -0.000002747 0.000022395 -0.000008122 0.000038230 0.000007364 0.000003858 0.000006228 0.000012058 0.000019663 -0.000002204 -0.000013729 -0.000034147 0.000002588 0.000033635 -0.000014983 0.000001154 -0.000038554 -0.000148894 0.000008305 0.000026774 0.000011520 -0.000024430 -0.000061178 -0.000054478 0.000001738 0.000068579 0.000071057 -0.000004096 -0.000058024 -0.000020720 -0.000012281 -0.000011352 0.000016612 0.000004845 0.000003482 -0.000055580 0.000013439 0.000018459 0.000019674 0.000002111 0.000000262 -0.000002014 0.000005554 0.000007672 0.000045839 -0.000005263 -0.000000857 -0.000008858 -0.000005351 0.000006085 -0.000006072 0.000000514 0.000018233 -0.000013680 -0.000002082 -0.000010565 0.000002542 -0.000006034 -0.000051447 0.000036963 -0.000007515 -0.000030634 -0.000011956 0.000001948 -0.000007102 -0.000001802 0.000004444 -0.000000934 -0.000000117 0.000003815 -0.000006170 0.000003074 -0.000001798 -0.000006556 0.000024645 -0.000023444 0.000009124 0.000005799 0.000002540 -0.000004766 -0.000002650 -0.000004216 -0.000000252 0.000005340 -0.000000668 -0.000007167 -0.000003388 -0.000007303 0.000004321 0.000007467 0.000001067 0.000003715 0.000004373 0.000003093 0.000004154 -0.000007534 0.000005698 0.000006506 0.000001723 0.000000839 0.000004008 0.000003910 0.000006652 -0.000003402 0.000003604 -0.000005370 288.1675999999998 AuxInfo=1/0/N:22,17,18,19,20,15,14,8,12,21,16,13,11,10,9,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:36OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s7;s9;s1s10;s8;s4s10;s11;s13;s5s14s15;s12;s12;s17;s18;s6s19s20;s4;s8;s8;s14;s2;s15;s17;s18;s19;s20;s5;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000134369 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:22,17,18,19,20,15,14,8,12,21,16,13,11,10,9,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:36OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s7;s9;s1s10;s8;s4s10;s11;s13;s5s14s15;s12;s12;s17;s18;s6s19s20;s4;s8;s8;s14;s2;s15;s17;s18;s19;s20;s5;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22016.inp" -scrdir="/scratch/" chk=000134369-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 000134369 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000152 0.000027 0.007246 0.002027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.187162e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1717.4776665921 248 584 248 79 79 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 36 36 36 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 0 288.1675999999998 AuxInfo=1/0/N:22,17,18,19,20,15,14,8,12,21,16,13,11,10,9,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:36OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s7;s9;s1s10;s8;s4s10;s11;s13;s5s14s15;s12;s12;s17;s18;s6s19s20;s4;s8;s8;s14;s2;s15;s17;s18;s19;s20;s5;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409742 0.000000 3.656416 3.055520 0.000000 4.748141 5.411046 3.104164 0.000000 4.834863 6.939384 6.674994 4.932308 0.000000 6.513145 6.352015 8.739642 10.953102 10.612093 0.000000 1.530336 1.423529 2.486016 4.526124 6.003934 6.552915 0.000000 2.498349 2.404716 3.141346 5.406986 6.906548 5.767121 1.540418 0.000000 2.450871 2.514913 1.260718 3.033488 5.633679 8.090117 1.577622 2.588943 0.000000 2.360374 3.482450 2.484431 2.389380 4.206902 8.693514 2.429428 3.501278 1.458673 0.000000 1.393527 3.385977 3.582354 3.696134 3.646110 7.835395 2.358544 3.410389 2.342239 1.426922 0.000000 3.060510 2.894703 4.570539 6.835494 7.651871 4.248542 2.569016 1.518786 3.964669 4.746749 4.285106 0.000000 3.677622 4.835517 3.266546 1.385430 3.738775 10.064301 3.844054 4.829325 2.640634 1.425421 2.456430 6.121960 0.000000 2.454180 4.648406 4.888301 4.271713 2.383069 8.460320 3.710923 4.644192 3.687063 2.489607 1.399959 5.330761 2.888632 0.000000 4.193624 5.795062 4.646200 2.477560 2.457684 10.580884 4.793572 5.771571 3.867340 2.449407 2.804495 6.906381 1.415111 2.492892 0.000000 3.696836 5.691782 5.277975 3.752665 1.398021 9.841112 4.713137 5.669194 4.241951 2.809301 2.386478 6.548537 2.452252 1.412270 1.424918 0.000000 4.109225 3.131777 5.184849 7.797108 8.873963 3.752078 3.399821 2.553537 4.797718 5.784012 5.408574 1.416175 7.189114 6.508496 8.064901 7.748353 0.000000 3.324571 3.957775 5.628509 7.457406 7.411479 3.699456 3.451225 2.555099 4.824374 5.259079 4.486079 1.418764 6.560252 5.218205 7.094287 6.497029 2.433555 0.000000 5.099094 4.290120 6.581250 9.124463 9.750911 2.479300 4.656669 3.855500 6.131413 7.015112 6.459574 2.462319 8.429418 7.413213 9.200117 8.732555 1.411292 2.817950 0.000000 4.485994 4.930951 6.938291 8.832418 8.429738 2.405004 4.694831 3.857026 6.151968 6.584805 5.702798 2.466112 7.894541 6.300754 8.354276 7.634015 2.824451 1.408864 2.453557 0.000000 5.250946 5.063065 7.342011 9.581257 9.546979 1.408758 5.185470 4.359735 6.705650 7.355819 6.580452 2.840953 8.735494 7.318127 9.324121 8.677435 2.442311 2.435768 1.415521 1.413142 0.000000 6.084044 6.855026 4.497603 1.468812 5.197451 12.360742 5.980500 6.835879 4.502027 3.738590 4.906110 8.263047 2.449916 5.182993 2.882917 4.306937 9.256160 8.816055 10.579054 10.191724 10.997259 0.000000 3.425233 2.668913 2.823727 5.500000 7.718492 6.264927 2.123313 1.105881 2.747569 3.955439 4.200941 2.179037 5.192384 5.516511 6.308194 6.416322 2.725377 3.417299 4.110382 4.602355 4.872719 6.921043 0.000000 2.686793 3.341723 3.383212 5.134435 6.462089 6.231288 2.148128 1.105136 2.761460 3.351249 3.274096 2.170906 4.523650 4.363339 5.365100 5.273458 3.420981 2.699815 4.599931 4.087827 4.859725 6.480028 1.781111 0.000000 2.759374 5.041537 5.773717 5.362369 2.608479 8.060316 4.224982 5.040404 4.530303 3.486091 2.191379 5.433671 3.979217 1.090689 3.478902 2.185431 6.588572 5.077303 7.312564 5.975130 7.039051 6.248192 6.021936 4.794135 0.000000 2.707676 0.990964 3.109825 5.159394 6.741058 7.157273 1.999989 3.279583 2.605499 3.400073 3.402320 3.859915 4.619421 4.585953 5.550806 5.510822 4.077203 4.833930 5.162805 5.784161 5.920100 6.543734 3.504729 4.110218 5.036930 0.000000 5.288763 6.830181 5.437566 2.770492 2.697299 11.657237 5.846124 6.796414 4.807513 3.452180 3.899084 7.969361 2.190928 3.469962 1.095152 2.183739 9.133949 8.146903 10.283898 9.409736 10.403312 2.576450 7.276380 6.342118 4.363420 6.539075 0.000000 4.458999 2.903320 4.789889 7.642959 9.271252 4.644127 3.430430 2.755383 4.642641 5.821333 5.678005 2.174080 7.199638 6.901579 8.213553 8.059938 1.095125 3.427801 2.170947 3.919498 3.433105 9.106129 2.534227 3.754153 7.114964 3.784257 9.258002 0.000000 3.083312 4.344976 5.611332 7.012973 6.599106 4.569682 3.521869 2.757368 4.691957 4.854692 3.999110 2.177301 6.036269 4.549234 6.423429 5.763991 3.428363 1.096075 3.913981 2.166204 3.426103 8.291479 3.739691 2.494020 4.386234 5.133960 7.438597 4.335803 0.000000 6.008793 4.872781 7.218021 9.913329 10.723866 2.744150 5.455830 4.732158 6.887394 7.866026 7.376833 3.454270 9.286000 8.368882 10.113053 9.684822 2.179598 3.916182 1.098238 3.450164 2.187113 11.378927 4.816888 5.553945 8.279607 5.674563 11.196525 2.500669 5.012211 0.000000 5.080061 5.856904 7.800665 9.448749 8.525480 2.599254 5.524160 4.744140 6.932750 7.191007 6.186650 3.463907 8.427272 6.571382 8.731407 7.884793 3.918258 2.190372 3.437115 1.093956 2.166684 10.750738 5.558660 4.803906 6.099947 6.660413 9.755656 5.013270 2.517086 4.343642 0.000000 5.646561 7.653023 7.068580 4.923374 0.989558 11.556010 6.699390 7.614295 6.135676 4.678207 4.370041 8.464425 3.919232 3.234150 2.514074 1.987110 9.694427 8.281438 10.627194 9.344380 10.464531 4.901659 8.354541 7.129647 3.583409 7.405581 2.325691 10.039837 7.454489 11.597047 9.453974 0.000000 6.792088 7.262933 4.621715 2.046269 6.294305 12.910583 6.468460 7.248599 4.913983 4.435099 5.725207 8.728607 3.315525 6.156884 3.950798 5.368170 9.633947 9.403286 10.999745 10.795241 11.523321 1.098777 7.169281 6.939696 7.237420 6.952849 3.670638 9.377055 8.949715 11.743888 11.419096 5.993735 0.000000 6.365219 7.164167 5.104316 2.133165 4.967488 12.799545 6.408792 7.437673 5.001112 4.107641 5.130184 8.804372 2.776910 5.232802 2.874366 4.235719 9.772728 9.326767 11.061155 10.664674 11.462464 1.106773 7.596617 7.160242 6.251414 6.722035 2.378553 9.628477 8.805650 11.847565 11.201143 4.579734 1.805440 0.000000 6.368930 7.426836 5.107634 2.133331 4.968368 12.551518 6.396807 7.101592 4.999653 4.105398 5.131196 8.502951 2.776779 5.233770 2.874043 4.236205 9.603120 8.917690 10.898066 10.292799 11.204673 1.106752 7.256161 6.582851 6.253935 7.217348 2.374926 9.550853 8.282131 11.760243 10.767611 4.580916 1.805215 1.814072 0.000000 7.082433 6.602843 9.069042 11.455147 11.359253 0.989294 6.977074 6.217341 8.513165 9.228792 8.443643 4.716290 10.627915 9.150514 11.221598 10.536475 3.936013 4.417286 2.536439 3.243642 1.985692 12.888925 6.587381 6.796403 8.794095 7.384535 12.308281 4.656980 5.372529 2.378442 3.570204 12.299567 13.388368 13.323729 13.142948 0.000000 C16H14O6 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 0 288.1675999999998 AuxInfo=1/0/N:22,17,18,19,20,15,14,8,12,21,16,13,11,10,9,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:36OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s7;s9;s1s10;s8;s4s10;s11;s13;s5s14s15;s12;s12;s17;s18;s6s19s20;s4;s8;s8;s14;s2;s15;s17;s18;s19;s20;s5;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6081500 0.1329036 0.1144522 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= 12880 NPrTT= 66934 LenC2= 10717 LenP2D= 34184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.34D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1067.71247921382 -1067.83535392365 -0.122874709828 -1067.93653748435 -0.101183560705 -1065.11796862360 2.818568860747 -1067.74407304808 -2.626104424472 -1068.07544360165 -0.331370553570 -1068.09762083866 -0.022177237017 -1068.10253209920 -0.004911260537 -1068.10339244033 -0.000860341134 -1068.10340675072 -0.000014310384 -1068.10341019831 -0.000003447594 -1068.10345131848 -0.000041120171 -1068.10345146010 -0.000000141616 -1068.10345158904 -0.000000128944 -1068.10345172953 -0.000000140484 -1068.10345176100 -0.000000031477 -1068.10345176258 -0.000000001575 -1068.10345176265 -0.000000000070 -1068.10345176265 -0.000000000007 -1068.10345176 19 1.063196088961e+03 -5.933274839455e+03 2.084497632139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605140. IVT= 207014 IEndB= 207014 NGot= 2818572288 MDV= 2341686149 LenX= 2341686149 LenY= 2341624204 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408953. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 6.29D+02 1.42D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.28D+02 2.67D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.24D+00 9.24D-02. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.11D-03 2.41D-03. 90 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.82D-07 3.99D-05. 17 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.21D-11 3.29D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.29D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.848 6.618 214.599 -22.778 -5.690 106.665 489.614 18.437 512.495 -59.167 -13.053 179.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2358.800S 2017-07-13T00:31:44.000+02:00 -18.81955 -18.81765 -18.80460 -18.78671 -18.78476 -18.75552 -10.02032 -10.00251 -10.00083 -9.99034 -9.98749 -9.96924 -9.95908 -9.92981 -9.92536 -9.91721 -9.90727 -9.90325 -9.90038 -9.89785 -9.89727 -9.89403 -1.00535 -0.99937 -0.99677 -0.96142 -0.95282 -0.94383 -0.79796 -0.77042 -0.72747 -0.71369 -0.70103 -0.67255 -0.66986 -0.65473 -0.61661 -0.57603 -0.57005 -0.55318 -0.53518 -0.52681 -0.51175 -0.49670 -0.48354 -0.47111 -0.46914 -0.44587 -0.43571 -0.42546 -0.41460 -0.41181 -0.40522 -0.39453 -0.38487 -0.38427 -0.37754 -0.36852 -0.35661 -0.35620 -0.34848 -0.34484 -0.33885 -0.33549 -0.32988 -0.32337 -0.31232 -0.31066 -0.30211 -0.30139 -0.28483 -0.27770 -0.26339 -0.25415 -0.21845 -0.21638 -0.21269 -0.20026 -0.18495 -0.09787 -0.04188 -0.02914 -0.01939 -0.00895 0.00730 0.02403 0.03907 0.04561 0.05327 0.07000 0.07794 0.09614 0.10114 0.10425 0.12182 0.13139 0.13970 0.14272 0.14549 0.15170 0.15224 0.15678 0.15968 0.16248 0.16692 0.17493 0.17859 0.18505 0.19516 0.20548 0.21047 0.21410 0.21534 0.23278 0.24261 0.25067 0.26166 0.26615 0.27783 0.28400 0.28884 0.29015 0.29400 0.30572 0.31041 0.31548 0.32101 0.32387 0.33304 0.33640 0.34406 0.34647 0.35543 0.36276 0.36849 0.37253 0.37624 0.37678 0.38685 0.39467 0.39772 0.40278 0.40419 0.41004 0.41753 0.42504 0.42832 0.43510 0.44784 0.44821 0.45310 0.46947 0.47413 0.49485 0.50588 0.50939 0.52542 0.53418 0.54960 0.55672 0.56506 0.57266 0.58277 0.59710 0.60858 0.62848 0.65294 0.65910 0.66526 0.67020 0.67569 0.68784 0.70175 0.71211 0.72099 0.73798 0.74788 0.75914 0.77854 0.78009 0.79231 0.81168 0.81569 0.82716 0.83962 0.86011 0.86999 0.88959 0.89666 0.90725 0.92043 0.92784 0.94086 0.95383 0.96016 0.96893 0.98242 1.00515 1.02256 1.03124 1.04387 1.05498 1.06432 1.06734 1.08220 1.09390 1.12768 1.13828 1.15845 1.16710 1.17814 1.18985 1.22089 1.22688 1.28816 1.31803 1.35291 1.37052 1.42406 1.47930 1.66047 1.70246 1.72379 1.74840 1.78374 1.84652 22.24765 22.33955 22.48716 22.49802 22.51452 22.54934 22.55308 22.58415 22.60592 22.64112 22.67296 22.68685 22.70606 22.71337 22.76814 22.79098 41.48231 41.52096 41.52874 41.53899 41.55975 41.57869 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.249902 -0.383085 -0.174875 -0.218554 -0.417903 -0.437781 0.112843 -0.631316 0.057515 -0.014333 0.307060 0.508772 0.266088 -0.544195 -0.598965 0.390828 -0.343042 -0.362363 -0.394725 -0.352710 0.282340 -0.531985 0.256313 0.234414 0.285060 0.363224 0.237813 0.241880 0.230715 0.214720 0.246427 0.360868 0.260108 0.223720 0.224019 0.351008 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 O O O O O O C C C C C C C C C C C C C C C C -0.249902 -0.019861 -0.174875 -0.218554 -0.057035 -0.086773 0.112843 -0.140589 0.057515 -0.014333 0.307060 0.508772 0.266088 -0.259136 -0.361152 0.390828 -0.101162 -0.131648 -0.180005 -0.106283 0.282340 0.175862 0.00000 2.30126568e+00 3.94153610e-01 9.52522175e-02 2.98848375e+02 6.61823531e+00 2.14599203e+02 -2.27782888e+01 -5.68986820e+00 1.06664992e+02 -4.0543 0.0005 0.0005 0.0008 3.9191 6.9801 19.6171 26.5494 34.0181 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6302 26.5415 33.9836 65.4116 73.2499 102.9842 122.7332 151.2378 169.9487 186.2007 204.1074 226.8500 247.4846 255.1823 261.6404 295.3507 323.1081 339.6742 345.9863 359.5754 373.8288 378.1815 383.7892 405.9687 411.0974 436.9446 466.8988 497.8540 518.8612 551.6084 584.9682 599.3087 617.6861 628.3600 635.9461 662.2238 675.9188 690.7327 722.3518 743.3535 772.2757 796.0973 802.4313 810.1632 825.0207 843.2777 850.1001 876.3522 914.7158 934.1261 954.1083 960.2255 984.8756 1005.6216 1034.5856 1075.1604 1096.1972 1111.1126 1111.4590 1124.8026 1144.5015 1155.6712 1179.2238 1180.7037 1190.3268 1216.7874 1226.6343 1245.7792 1251.4452 1295.5355 1320.9399 1327.8910 1339.5910 1394.9425 1406.7466 1423.1385 1428.1551 1443.9575 1455.1642 1467.5849 1470.1073 1505.6877 1508.4525 1597.4867 1600.5609 1624.4548 1627.6150 1631.7379 2967.4937 3007.2061 3060.3771 3065.7829 3111.0474 3133.9386 3138.7119 3147.9304 3152.4568 3170.1739 3202.8554 3557.0921 3580.3553 3581.3587 5.5038 4.5286 5.7114 5.0046 6.3684 4.4067 5.9703 5.3487 5.3548 2.0683 4.1215 4.3423 3.1227 1.9548 4.4479 4.3955 3.4189 4.4596 1.8781 1.1255 1.1289 5.2426 5.0006 2.9910 2.9105 4.0927 6.5092 3.2701 7.5074 4.5238 6.7431 3.5404 5.8948 5.6792 6.6110 4.3665 4.5037 5.0791 4.0180 3.7226 2.9282 2.8844 2.2401 1.9194 2.5143 1.7100 2.6044 6.0939 6.4470 1.4046 2.0517 1.5411 3.6055 2.8380 2.7740 4.0899 2.4661 1.2828 1.7268 1.9215 1.3725 1.4267 1.3183 1.1479 3.2739 2.1406 1.4561 2.8873 2.1718 1.4524 1.4209 3.4201 1.7835 6.3049 3.8784 3.0778 2.7358 1.6260 1.1061 1.0883 1.0502 2.8036 3.3484 7.9355 6.4630 9.3734 6.5582 9.7458 1.0328 1.0599 1.1044 1.1020 1.0892 1.0896 1.0997 1.0907 1.0951 1.0958 1.0939 1.0661 1.0661 1.0659 0.0011 0.0019 0.0039 0.0126 0.0201 0.0275 0.0530 0.0721 0.0911 0.0423 0.1012 0.1317 0.1127 0.0750 0.1794 0.2259 0.2103 0.3032 0.1325 0.0857 0.0930 0.4418 0.4340 0.2904 0.2898 0.4604 0.8360 0.4775 1.1908 0.8110 1.3595 0.7492 1.3251 1.3212 1.5753 1.1282 1.2123 1.4278 1.2353 1.2119 1.0290 1.0771 0.8498 0.7423 1.0083 0.7165 1.1089 2.7574 3.1782 0.7221 1.1004 0.8372 2.0605 1.6910 1.7494 2.7855 1.7460 0.9331 1.2569 1.4323 1.0592 1.1227 1.0801 0.9429 2.7330 1.8673 1.2908 2.6402 2.0040 1.4362 1.4607 3.5531 1.8857 7.2283 4.5220 3.6726 3.2876 1.9975 1.3799 1.3810 1.3373 3.7449 4.4890 11.9316 9.7550 14.5734 10.2362 15.2886 5.3584 5.6473 6.0943 6.1028 6.2112 6.3050 6.3828 6.3679 6.4119 6.4883 6.6117 7.9474 8.0520 8.0552 0.9515 4.2251 0.4186 0.4608 0.1528 2.2345 2.6149 1.9260 5.2763 0.6651 1.7541 4.6206 5.4111 6.4609 7.2504 8.0375 4.5561 2.5450 72.6051 142.3784 137.1076 2.6585 13.2112 6.7602 1.8795 11.0429 16.6502 7.9172 13.7438 22.4804 10.9373 8.5091 5.5813 18.2650 0.9904 5.8713 7.1416 28.5278 5.0903 63.4817 15.7173 48.5685 31.0164 22.8153 27.4962 59.9816 44.1950 57.8234 7.6328 2.1815 98.4450 35.5457 15.2219 5.9588 57.5307 248.1377 53.6406 12.1169 178.0911 112.5108 232.9691 12.1408 13.1880 20.2712 95.4136 1.5428 29.7049 54.9001 25.1582 27.8570 25.5016 67.1530 10.3676 20.7840 77.6306 91.9313 13.9507 27.7842 12.6243 68.1655 15.5174 126.5683 56.0042 294.0377 13.7201 686.2560 111.4667 69.3023 61.7369 12.4247 40.4935 7.0590 25.2127 14.7379 12.3414 9.2913 10.2964 6.0667 0.6492 19.0601 68.3150 37.9895 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.10 0.08 0.02 -0.15 0.04 0.06 -0.05 0.01 0.00 0.05 -0.08 -0.14 0.03 0.03 0.10 0.17 -0.08 0.00 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