Gaussian 09 GINC-KIMIK2068 CBGUSER 000073192 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.1336999999998 0 1 AuxInfo=1/0/N:20,16,17,22,14,15,21,13,19,12,11,10,18,5,9,8,4,6,3,7,1,2/CRV:1.3,3.3,4.3,6.3,7.3,9.3,13.3,20.1/rA:36OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6042.inp" -scrdir="/scratch/" chk=000073192.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073192 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 16 16 16 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 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 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 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 21 11 14 10 18 12 30 13 31 16 33 19 34 18 21 35 22 36 11 12 23 15 24 13 25 14 26 16 27 17 19 28 29 18 20 21 22 32 22 1.4264 1.4314 1.4417 1.361 1.4281 0.9726 1.4249 0.9724 1.416 0.9727 1.3649 0.9729 1.224 1.3643 0.973 1.3627 0.9726 1.5224 1.5282 1.0999 1.5056 1.0988 1.5305 1.0971 1.5336 1.0969 1.5251 1.0987 1.404 1.4004 1.0938 1.0951 1.4851 1.399 1.3956 1.3944 1.0872 1.3935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 11 10 12 13 16 19 21 22 2 2 2 11 11 12 1 1 1 10 10 15 3 3 3 10 10 13 4 4 4 12 12 14 1 1 1 13 13 16 11 11 17 5 5 5 14 14 28 15 15 18 2 2 7 6 6 15 17 17 22 8 8 19 9 9 20 1 2 3 4 5 6 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 18 30 31 33 34 35 36 11 12 23 12 23 23 10 15 24 15 24 24 10 13 25 13 25 25 12 14 26 14 26 26 13 16 27 16 27 27 17 19 19 14 28 29 28 29 29 18 20 20 7 17 17 15 21 21 22 32 32 19 22 22 20 21 21 111.9517 119.6493 107.3544 107.9856 107.6038 108.7724 108.4271 109.084 109.6861 109.0058 107.4962 110.2071 111.9204 108.4429 109.353 112.1142 109.6578 106.9864 111.5792 107.1336 109.5038 109.3538 106.176 110.4726 110.6526 110.5802 109.3461 109.2602 107.3229 111.1632 109.1632 110.4993 110.4825 107.5489 108.2637 111.7151 110.812 107.8784 118.4185 122.4013 119.131 108.5797 108.3575 107.766 111.7254 111.4642 108.8215 120.3722 120.4127 119.1796 122.2127 116.2416 121.5315 121.6036 118.0303 120.348 119.8264 120.4979 119.6755 120.091 119.7484 120.159 119.3385 120.5524 120.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 14 14 14 11 11 11 18 18 18 10 10 30 30 30 31 31 31 33 33 33 34 34 35 35 36 36 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 1 1 10 10 24 24 3 3 3 10 10 10 25 25 25 4 4 4 12 12 12 26 26 26 1 1 1 13 13 13 27 27 27 11 11 19 19 11 11 17 17 15 15 20 20 15 15 18 18 6 6 15 15 17 17 32 32 8 8 19 19 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 14 14 14 10 10 10 18 18 12 12 12 13 13 13 16 16 16 19 19 21 21 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 15 24 13 16 27 11 12 23 7 17 10 13 25 12 14 26 14 28 29 15 21 19 22 20 21 1 15 24 1 15 24 1 15 24 3 13 25 3 13 25 3 13 25 17 19 17 19 17 19 4 14 26 4 14 26 4 14 26 1 16 27 1 16 27 1 16 27 5 28 29 5 28 29 5 28 29 18 20 18 20 6 21 6 21 2 7 2 7 22 32 22 32 8 22 8 22 9 21 9 21 9 20 9 20 64.8145 -176.699 -57.8287 -61.9581 175.8765 59.5537 -51.4758 -172.2224 70.4288 -167.8847 13.4619 56.5394 177.7165 -62.9548 62.0121 -59.858 -179.6973 58.132 179.6652 -62.7369 179.5128 1.0553 179.8276 0.2975 0.4165 179.8739 -179.076 59.2899 -57.5868 -59.0594 179.3066 62.4298 61.7041 -59.9299 -176.8067 -67.0111 172.4907 49.6909 172.5623 52.064 -70.7358 49.7364 -70.7618 166.4383 -154.8583 27.718 -34.9809 147.5954 84.794 -92.6297 69.3648 -169.9176 -47.771 -170.0473 -49.3298 72.8169 -47.2052 73.5123 -164.341 174.2265 -66.0894 54.2348 53.4584 173.1425 -66.5333 -67.9098 51.7743 172.0985 -59.0809 -178.5272 59.4782 179.5213 60.075 -61.9196 57.4946 -61.9517 176.0537 -0.9202 -178.7369 176.5896 -1.2271 0.434 178.8563 -176.972 1.4503 14.1989 -164.4644 -167.9577 13.3791 0.2089 -179.9576 -177.6337 2.1999 -1.7082 177.8199 179.8141 -0.6578 -179.9385 0.6016 0.2265 -179.2333 -0.3033 179.1499 -179.8331 -0.3799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 216 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= 11235 LenP2D= 36326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.78D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00227 0.00576 0.00643 0.00897 0.01000 0.01441 0.01580 0.01652 0.01705 0.01833 0.02044 0.02131 0.02149 0.02160 0.02162 0.02167 0.02169 0.02184 0.02187 0.02436 0.03113 0.03284 0.04154 0.04448 0.04586 0.04781 0.04907 0.05691 0.05784 0.05925 0.05934 0.06363 0.06555 0.07056 0.07158 0.07953 0.08203 0.11462 0.11512 0.12297 0.13664 0.15090 0.15440 0.15783 0.15998 0.16035 0.16057 0.16132 0.16619 0.17121 0.17750 0.19207 0.19780 0.21090 0.22106 0.23225 0.23844 0.24544 0.24745 0.24935 0.24959 0.25098 0.26007 0.26469 0.28388 0.28771 0.29680 0.30089 0.32100 0.32443 0.33472 0.33686 0.33786 0.34007 0.34206 0.34455 0.34997 0.35388 0.37121 0.38253 0.40275 0.40781 0.41778 0.41821 0.43050 0.44133 0.45528 0.46204 0.46852 0.48577 0.49224 0.51983 0.52231 0.52508 0.52641 0.52816 0.52842 0.52894 0.53126 0.59638 0.94335 RFO step: Lambda=-1.49338348D-05. 1 2 0.00084990 0.00000082 0.00003394 0.00003393 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 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.76740 2.81407 2.81182 2.67605 2.75409 1.87722 2.76896 1.87254 2.76383 1.88233 2.63666 1.88194 2.35913 2.64135 1.87487 2.66169 1.86495 2.90348 2.90125 2.09369 2.85761 2.10817 2.92221 2.11432 2.93436 2.08711 2.89376 2.10541 2.70156 2.67270 2.07953 2.10038 2.82897 2.68073 2.67747 2.64684 2.07001 2.66703 1.92821 2.02298 1.88058 1.91457 1.86316 1.89447 1.92058 1.96063 1.95352 1.86583 1.88894 1.94597 1.89398 1.91467 1.83573 1.95175 1.90896 1.91507 1.92273 1.92765 1.94039 1.89603 1.92753 1.91380 1.88007 1.90582 1.97213 1.92055 1.82503 1.92532 1.89771 1.92034 1.92822 1.80463 1.89384 2.00373 1.91773 1.91049 2.05720 2.15453 2.07042 1.91503 1.86758 1.94293 1.92804 1.90447 1.90574 2.13163 2.12018 2.02812 2.06570 2.04501 2.17155 2.13301 2.06572 2.08434 2.07820 2.06689 2.13791 2.03151 2.13409 2.11745 2.20605 1.98239 2.09455 1.17489 -3.03070 -0.88976 -1.11725 3.01359 0.98615 -0.91181 -3.04734 1.17456 -2.86360 0.32225 0.90623 3.01368 -1.17976 0.63032 -1.53028 2.69120 0.82923 2.92144 -1.28073 3.13061 0.00614 3.13752 0.01351 0.01425 3.13478 3.07337 0.97141 -1.15445 -1.12070 3.06053 0.93467 0.98997 -1.11199 3.04534 -1.05903 3.12720 1.05504 3.08390 0.98695 -1.08522 0.98536 -1.11160 3.09943 -2.51827 0.67318 -0.48825 2.70320 1.63466 -1.45707 1.13581 -2.98940 -0.88212 -3.02359 -0.86562 1.24166 -0.96742 1.19056 -2.98535 3.11717 -1.13395 1.02812 0.92960 2.96166 -1.15946 -1.16409 0.86798 3.03004 -1.00668 -3.06159 1.12636 -3.10835 1.11992 -0.97532 1.00893 -1.04598 -3.14122 -0.07674 -3.12843 3.01746 -0.03423 0.01892 -3.13997 -3.07246 0.05183 0.18431 -2.91006 -3.04272 0.14609 -0.00724 3.11442 -3.06400 0.05766 -0.02889 3.09530 3.12934 -0.02966 -3.13332 0.03056 0.02906 -3.09025 -0.01137 3.11065 -3.13453 -0.01251 0.00020 -0.00002 0.00013 0.00014 0.00006 -0.00014 0.00006 0.00004 0.00000 0.00002 -0.00003 -0.00006 -0.00011 -0.00007 -0.00003 -0.00003 -0.00003 -0.00005 0.00006 -0.00002 -0.00002 -0.00003 -0.00011 -0.00034 -0.00039 0.00021 0.00006 -0.00001 -0.00006 0.00000 0.00005 -0.00007 0.00001 0.00004 -0.00010 -0.00002 -0.00001 -0.00001 0.00009 -0.00005 0.00018 0.00017 0.00006 0.00003 -0.00003 -0.00004 0.00000 0.00010 -0.00005 -0.00013 0.00001 0.00007 -0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00017 -0.00019 -0.00002 -0.00006 0.00005 0.00005 -0.00007 -0.00035 0.00034 0.00023 -0.00014 -0.00002 -0.00013 0.00006 0.00001 0.00016 -0.00007 -0.00003 0.00002 -0.00007 0.00004 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00002 -0.00003 -0.00007 0.00003 0.00004 0.00002 0.00004 0.00002 0.00015 -0.00001 -0.00001 0.00005 0.00014 0.00003 0.00000 -0.00002 0.00014 0.00005 -0.00002 -0.00023 -0.00022 -0.00021 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00013 0.00003 -0.00002 -0.00013 0.00004 -0.00001 -0.00010 0.00007 0.00002 0.00001 0.00000 0.00000 -0.00001 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0.00010 -0.00007 0.00016 -0.00008 0.00003 0.00013 -0.00015 -0.00026 0.00021 0.00004 0.00026 -0.00021 -0.00005 -0.00068 -0.00070 -0.00062 0.00043 0.00040 0.00006 0.00089 0.00128 0.00114 -0.00150 -0.00171 0.00239 0.00173 0.00159 0.00125 0.00217 0.00197 0.00020 0.00008 -0.00013 0.00051 -0.00002 -0.00054 -0.00008 -0.00020 -0.00010 0.00063 0.00082 0.00147 0.00036 0.00055 0.00120 0.00046 0.00065 0.00130 -0.00090 -0.00001 -0.00036 -0.00057 0.00032 -0.00003 -0.00076 0.00013 -0.00022 -0.00193 -0.00220 -0.00162 -0.00188 -0.00252 -0.00278 0.00099 -0.00029 -0.00061 0.00042 -0.00086 -0.00117 0.00108 -0.00020 -0.00051 -0.00048 -0.00070 -0.00031 0.00046 0.00023 0.00063 0.00069 0.00046 0.00086 -0.00260 -0.00219 -0.00191 -0.00255 -0.00215 -0.00187 -0.00255 -0.00214 -0.00186 0.00078 0.00045 0.00104 0.00071 -0.00062 -0.00008 -0.00087 -0.00033 0.00099 0.00077 0.00131 0.00108 -0.00057 -0.00024 -0.00088 -0.00056 0.00080 0.00035 0.00028 -0.00017 0.00014 0.00005 -0.00020 -0.00030 -0.00025 -0.00016 0.00023 0.00032 0.00009 0.00016 0.00036 0.00023 0.00000 0.00003 0.00006 0.00015 0.00011 0.00012 0.00008 0.00008 0.00005 0.00004 0.00003 0.00015 0.00002 -0.00010 0.00011 0.00001 -0.00012 0.00003 0.00010 -0.00020 -0.00027 0.00009 0.00011 0.00003 -0.00002 -0.00003 0.00004 -0.00004 -0.00003 0.00009 0.00001 -0.00003 -0.00003 0.00003 0.00015 0.00000 0.00025 0.00002 0.00004 -0.00005 -0.00013 0.00005 0.00013 0.00009 -0.00010 -0.00027 -0.00006 0.00022 -0.00021 -0.00023 0.00007 0.00026 -0.00003 0.00013 0.00004 -0.00038 0.00013 -0.00017 0.00030 0.00009 -0.00015 -0.00049 0.00049 0.00010 -0.00004 0.00013 -0.00009 -0.00009 -0.00028 0.00046 -0.00019 0.00016 -0.00008 0.00007 0.00001 -0.00005 -0.00005 0.00007 0.00027 -0.00013 -0.00010 0.00005 0.00003 -0.00008 -0.00011 0.00010 0.00007 0.00005 -0.00001 -0.00004 -0.00004 -0.00006 0.00010 -0.00011 0.00006 0.00005 0.00024 -0.00023 -0.00001 0.00019 0.00025 0.00030 0.00026 -0.00019 -0.00021 0.00090 0.00110 0.00084 0.00071 -0.00097 0.00185 0.00141 0.00137 0.00297 0.00332 0.00315 -0.00114 -0.00088 -0.00099 -0.00016 -0.00016 -0.00013 -0.00009 -0.00006 -0.00011 -0.00056 -0.00031 -0.00061 -0.00054 -0.00029 -0.00060 -0.00048 -0.00022 -0.00053 0.00013 0.00070 0.00051 0.00008 0.00064 0.00045 0.00018 0.00075 0.00055 0.00030 0.00026 0.00007 0.00003 0.00029 0.00024 0.00065 -0.00003 0.00016 0.00035 -0.00033 -0.00014 0.00067 -0.00001 0.00018 -0.00068 -0.00056 -0.00016 -0.00021 -0.00009 0.00031 -0.00030 -0.00019 0.00022 0.00024 0.00017 0.00021 0.00016 0.00010 0.00014 -0.00006 -0.00012 -0.00008 -0.00031 -0.00021 -0.00027 -0.00016 0.00023 0.00023 0.00019 0.00018 0.00071 -0.00108 0.00062 -0.00117 0.00006 -0.00010 0.00015 -0.00001 -0.00007 -0.00011 -0.00007 -0.00011 -0.00004 0.00002 0.00013 0.00018 0.00001 -0.00004 0.00005 0.00001 2.76749 2.81423 2.81217 2.67628 2.75409 1.87725 2.76902 1.87269 2.76394 1.88245 2.63674 1.88201 2.35917 2.64139 1.87491 2.66184 1.86497 2.90338 2.90136 2.09370 2.85748 2.10820 2.92231 2.11412 2.93409 2.08720 2.89387 2.10544 2.70154 2.67268 2.07957 2.10034 2.82894 2.68081 2.67748 2.64682 2.06998 2.66705 1.92836 2.02298 1.88083 1.91459 1.86320 1.89442 1.92045 1.96068 1.95365 1.86592 1.88884 1.94570 1.89393 1.91489 1.83552 1.95151 1.90903 1.91533 1.92269 1.92778 1.94042 1.89565 1.92766 1.91363 1.88037 1.90591 1.97198 1.92005 1.82552 1.92542 1.89767 1.92047 1.92813 1.80454 1.89356 2.00419 1.91754 1.91065 2.05711 2.15460 2.07043 1.91498 1.86753 1.94300 1.92830 1.90434 1.90564 2.13168 2.12021 2.02804 2.06559 2.04511 2.17163 2.13306 2.06571 2.08429 2.07816 2.06683 2.13802 2.03140 2.13415 2.11750 2.20629 1.98216 2.09454 1.17508 -3.03044 -0.88946 -1.11699 3.01340 0.98594 -0.91091 -3.04624 1.17540 -2.86289 0.32128 0.90809 3.01510 -1.17839 0.63329 -1.52696 2.69435 0.82809 2.92056 -1.28172 3.13045 0.00599 3.13739 0.01342 0.01419 3.13467 3.07281 0.97110 -1.15507 -1.12124 3.06024 0.93407 0.98949 -1.11221 3.04480 -1.05890 3.12790 1.05554 3.08398 0.98759 -1.08476 0.98554 -1.11085 3.09998 -2.51797 0.67344 -0.48817 2.70323 1.63495 -1.45683 1.13646 -2.98943 -0.88196 -3.02325 -0.86595 1.24152 -0.96675 1.19055 -2.98517 3.11649 -1.13451 1.02796 0.92939 2.96157 -1.15914 -1.16439 0.86779 3.03026 -1.00644 -3.06142 1.12657 -3.10819 1.12002 -0.97518 1.00887 -1.04610 -3.14130 -0.07705 -3.12864 3.01720 -0.03439 0.01915 -3.13975 -3.07227 0.05201 0.18502 -2.91114 -3.04210 0.14492 -0.00718 3.11432 -3.06385 0.05765 -0.02896 3.09519 3.12927 -0.02976 -3.13336 0.03058 0.02919 -3.09006 -0.01136 3.11061 -3.13448 -0.01250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000089 0.005918 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.889883e-09 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 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 21 11 14 10 18 12 30 13 31 16 33 19 34 18 21 35 22 36 11 12 23 15 24 13 25 14 26 16 27 17 19 28 29 18 20 21 22 32 22 1.4644 1.4891 1.488 1.4161 1.4574 0.9934 1.4653 0.9909 1.4626 0.9961 1.3953 0.9959 1.2484 1.3977 0.9921 1.4085 0.9869 1.5365 1.5353 1.1079 1.5122 1.1156 1.5464 1.1188 1.5528 1.1045 1.5313 1.1141 1.4296 1.4143 1.1004 1.1115 1.497 1.4186 1.4169 1.4006 1.0954 1.4113 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 11 10 12 13 16 19 21 22 2 2 2 11 11 12 1 1 1 10 10 15 3 3 3 10 10 13 4 4 4 12 12 14 1 1 1 13 13 16 11 11 17 5 5 5 14 14 28 15 15 18 2 2 7 6 6 15 17 17 22 8 8 19 9 9 20 1 2 3 4 5 6 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 18 30 31 33 34 35 36 11 12 23 12 23 23 10 15 24 15 24 24 10 13 25 13 25 25 12 14 26 14 26 26 13 16 27 16 27 27 17 19 19 14 28 29 28 29 29 18 20 20 7 17 17 15 21 21 22 32 32 19 22 22 20 21 21 110.4783 115.9083 107.7492 109.697 106.751 108.5451 110.041 112.336 111.9286 106.9039 108.2282 111.4958 108.5173 109.7025 105.1796 111.8268 109.3755 109.7251 110.1641 110.4463 111.176 108.6346 110.4394 109.6528 107.7198 109.1953 112.9948 110.0393 104.5663 110.3126 108.731 110.0274 110.4789 103.3975 108.5091 114.8054 109.8776 109.4628 117.8688 123.4452 118.6261 109.7231 107.0045 111.3218 110.4684 109.1179 109.1908 122.1333 121.4773 116.203 118.3557 117.1702 124.4208 122.2123 118.3569 119.4236 119.0721 118.4241 122.4935 116.3968 122.2746 121.3208 126.3975 113.5827 120.009 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 14 14 14 11 11 11 18 18 18 10 10 30 30 30 31 31 31 33 33 33 34 34 35 35 36 36 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 1 1 10 10 24 24 3 3 3 10 10 10 25 25 25 4 4 4 12 12 12 26 26 26 1 1 1 13 13 13 27 27 27 11 11 19 19 11 11 17 17 15 15 20 20 15 15 18 18 6 6 15 15 17 17 32 32 8 8 19 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 11 11 11 14 14 14 10 10 10 18 18 12 12 12 13 13 13 16 16 16 19 19 21 21 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 15 24 13 16 27 11 12 23 7 17 10 13 25 12 14 26 14 28 29 15 21 19 22 20 21 1 15 24 1 15 24 1 15 24 3 13 25 3 13 25 3 13 25 17 19 17 19 17 19 4 14 26 4 14 26 4 14 26 1 16 27 1 16 27 1 16 27 5 28 29 5 28 29 5 28 29 18 20 18 20 6 21 6 21 2 7 2 7 22 32 22 32 8 22 8 22 9 21 9 21 9 20 9 67.3165 -173.6462 -50.9796 -64.0136 172.6658 56.5021 -52.2426 -174.5996 67.2973 -164.0722 18.4634 51.9234 172.6713 -67.5953 36.1148 -87.6784 154.1946 47.5116 167.3863 -73.3804 179.3708 0.352 179.7667 0.7739 0.8164 179.6099 176.0911 55.6578 -66.1452 -64.2113 175.3554 53.5524 56.7212 -63.7121 174.4849 -60.6779 179.1755 60.4493 176.6946 56.548 -62.1782 56.4569 -63.6897 177.584 -144.2862 38.5704 -27.9746 154.8819 93.6594 -83.4841 65.0774 -171.28 -50.5416 -173.2392 -49.5965 71.1419 -55.4288 68.2138 -171.0478 178.601 -64.9703 58.907 53.2621 169.6908 -66.4319 -66.6974 49.7314 173.6087 -57.6784 -175.4162 64.5355 -178.0954 64.1669 -55.8815 57.8073 -59.9304 -179.9787 -4.3967 -179.246 172.888 -1.9613 1.0841 -179.9073 -176.039 2.9696 10.5604 -166.7344 -174.3348 8.3703 -0.415 178.4429 -175.5545 3.3034 -1.6554 177.3477 179.2977 -1.6991 -179.5258 1.7511 1.665 -177.0581 -0.6514 178.2271 -179.5954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1336999999998 AuxInfo=1/0/N:20,16,17,22,14,15,21,13,19,12,11,10,18,5,9,8,4,6,3,7,1,2/CRV:1.3,3.3,4.3,6.3,7.3,9.3,13.3,20.1/rA:36OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668992 0.000000 4.125238 2.891439 0.000000 3.669961 4.812275 2.911302 0.000000 2.753079 6.304161 6.111994 4.239074 0.000000 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5.853031 5.056852 3.429287 2.134617 4.657879 7.811926 7.039845 8.640525 4.365416 4.027055 4.173319 2.813396 2.166828 5.000221 1.111472 6.157184 6.600603 5.237218 7.273689 6.495190 7.404869 4.181173 4.537600 4.797713 2.547661 3.090305 1.802898 0.000000 4.687910 2.413053 0.993382 3.897872 6.938690 6.985220 4.225474 8.621373 8.505219 2.575350 4.029244 1.998382 3.297616 4.516942 4.967599 5.826528 4.798734 3.715911 6.339494 6.052874 7.315609 7.197827 2.869730 4.287166 2.421726 3.493837 4.818369 6.184051 5.888403 0.000000 4.177507 4.875614 3.034260 0.990906 4.874916 6.747826 7.142939 9.205554 10.146617 3.988083 4.404788 2.554811 2.026735 2.885010 5.910880 3.708721 6.616803 6.200529 6.866578 8.032878 8.227872 8.739079 4.545956 4.199634 2.372190 2.850023 2.768626 3.410279 4.241135 3.825531 0.000000 5.810939 4.032671 6.734888 8.577227 8.297091 5.335343 2.486095 4.645321 2.832826 4.752425 4.686017 6.214334 7.212485 7.057690 3.461198 8.172353 2.166006 2.629406 3.942509 1.095403 3.444617 2.193208 4.737371 5.156673 6.467476 7.340727 7.295721 9.141187 8.179156 6.254489 8.655059 0.000000 2.218115 5.900854 6.164098 4.802778 0.996088 2.723636 7.545915 5.302761 7.357583 4.593286 3.458160 4.868152 3.979893 2.503389 4.056842 1.992742 5.465297 6.304695 3.772375 6.400439 5.019628 6.203732 4.728998 3.688859 5.134599 4.237634 2.792305 2.875264 2.460824 6.781190 5.248379 7.446511 0.000000 3.739168 6.131641 7.698012 7.414488 4.264223 0.995878 6.804538 2.139743 4.612136 5.376202 3.971909 6.407535 6.228344 4.951342 3.265530 5.129817 4.399307 5.772072 1.955096 4.625043 2.404096 3.812377 5.474917 4.257519 6.605315 6.469834 5.077339 6.110842 5.352510 7.948342 7.703016 5.704304 3.298420 0.000000 6.081801 7.073247 9.298930 9.834278 7.277336 3.688124 6.710923 0.992141 2.220214 6.850590 5.786057 8.240341 8.475064 7.509561 4.412256 7.929844 4.653220 6.114050 3.232803 3.896205 1.971923 2.505053 6.778525 6.200905 8.498862 8.588109 7.713795 8.982148 7.959386 9.267068 10.095517 4.648155 6.285145 3.114709 0.000000 7.094004 6.353405 8.970616 10.423629 9.133269 5.631363 5.020316 3.708877 0.986891 6.752767 6.266884 8.272934 9.002564 8.516147 4.778640 9.352774 4.021795 5.015266 4.452458 2.623515 3.222074 2.003593 6.633894 6.741059 8.547560 9.074068 8.762729 10.405835 9.314133 8.618088 10.587926 2.541789 8.168930 5.550330 3.178869 0.000000 0.4188263 0.2030423 0.1395876 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= 238 239 239 239 239 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 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= 11170 LenP2D= 35952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.24D-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= 238 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1178.95965316204 -1178.88125715109 0.078396010943 -1179.21099906612 -0.329741915021 -1179.22652751967 -0.015528453556 -1179.33982962354 -0.113302103873 -1179.34341713837 -0.003587514824 -1179.34387981263 -0.000462674258 -1179.34399441752 -0.000114604897 -1179.34400987822 -0.000015460697 -1179.34381365808 0.000196220140 -1179.34381731145 -0.000003653370 -1179.34381661613 0.000000695318 -1179.34381744177 -0.000000825637 -1179.34381746330 -0.000000021526 -1179.34381746481 -0.000000001516 -1179.34381746495 -0.000000000140 -1179.34381746494 0.000000000014 -1179.34381746 17 1.175889087511e+03 -6.688766284693e+03 2.372214638087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19650220e+00 -4.20574016e-01 1.24885831e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 8 8 8 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 -0.011524120 -0.016137440 -0.017353812 0.024939739 0.029280186 0.009440947 0.016866277 0.002206505 -0.020628578 0.026378014 -0.003376576 -0.013583215 0.005373361 -0.028315670 0.019937021 0.018790170 -0.011760913 0.004320908 -0.012105631 0.039168849 0.007702084 0.006620092 -0.028011971 0.000648912 -0.026206401 -0.024826216 -0.004774737 0.013347637 -0.013691622 0.002773591 -0.017794501 0.001530762 -0.002540505 -0.011268152 0.003258937 -0.002844158 -0.010498941 0.006492542 0.003859170 0.018959607 0.003995376 -0.007802427 0.005548463 -0.013502137 -0.000338376 -0.000817373 0.007178481 -0.006348226 0.003830891 0.002533737 -0.002793185 -0.019988817 -0.030790309 -0.006423242 0.001713968 0.005497409 0.001292830 0.000635842 0.002091982 0.000509459 -0.010235711 0.019103400 -0.001850795 0.025407774 0.026801860 0.004003589 -0.000849613 -0.005766462 -0.004812294 0.007222399 0.005112975 0.010762331 -0.003511631 -0.006916225 0.015431241 0.001951634 -0.000069940 -0.003956489 0.003910246 0.002406716 0.011641801 0.003340706 0.001999234 0.002502231 0.002174684 0.008115800 -0.012873129 -0.007307761 0.016495174 0.001868003 0.004082366 0.002886516 0.017374417 0.000154115 0.007784984 0.001038131 -0.018574777 0.000267253 -0.000500961 -0.011459221 -0.017077996 -0.001515136 -0.018105868 -0.003516519 -0.002803192 -0.010999468 0.009551318 -0.001364208 0.039168849 0.012765902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1179.37444139386 -1179.37487242580 -0.000431031937 -1179.37485409961 0.000018326196 -1179.37488040295 -0.000026303347 -1179.37488099275 -0.000000589798 -1179.37476331543 0.000117677320 -1179.37476519207 -0.000001876644 -1179.37476442217 0.000000769901 -1179.37476533513 -0.000000912957 -1179.37476536864 -0.000000033515 -1179.37476537026 -0.000000001619 -1179.37476537039 -0.000000000127 -1179.37476537040 -0.000000000011 -1179.37476537040 -0.000000000001 -1179.37476537 14 1.174245181965e+03 -6.624099539983e+03 2.341070977188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.836612 -18.834573 -18.822303 -18.815201 -18.791967 -18.773886 -18.773770 -18.772644 -18.744920 -10.047329 -10.006911 -10.003149 -10.002473 -9.990132 -9.985140 -9.980860 -9.971364 -9.965255 -9.955393 -9.953767 -9.941167 -9.940696 -1.027158 -1.020472 -1.005963 -0.988627 -0.973093 -0.955993 -0.948130 -0.934981 -0.912614 -0.820021 -0.753158 -0.738114 -0.722042 -0.705323 -0.645666 -0.632141 -0.625514 -0.594601 -0.573213 -0.560280 -0.554724 -0.536683 -0.522181 -0.497135 -0.489294 -0.479626 -0.469779 -0.463349 -0.453491 -0.447894 -0.436675 -0.423426 -0.417546 -0.415218 -0.402171 -0.395134 -0.384667 -0.379628 -0.367876 -0.365118 -0.362127 -0.358278 -0.353586 -0.347831 -0.337866 -0.333159 -0.331255 -0.311709 -0.301164 -0.299863 -0.283630 -0.271934 -0.269026 -0.249703 -0.244785 -0.238998 -0.229908 -0.220181 -0.219551 -0.209181 -0.104234 -0.058174 -0.024475 -0.011906 -0.000767 0.020485 0.024363 0.047446 0.063645 0.067460 0.069582 0.075943 0.081560 0.084473 0.094472 0.105238 0.118835 0.120885 0.128850 0.136661 0.139002 0.142445 0.146972 0.155169 0.160256 0.163737 0.167692 0.182399 0.187256 0.195019 0.203570 0.208647 0.220302 0.236083 0.241078 0.244485 0.248832 0.258364 0.263173 0.267667 0.273675 0.290946 0.298744 0.305016 0.307513 0.313267 0.324030 0.327851 0.334673 0.339678 0.356251 0.357375 0.365796 0.372319 0.381520 0.384968 0.388954 0.395125 0.396950 0.409831 0.413225 0.418093 0.430792 0.444477 0.448873 0.456809 0.460202 0.483310 0.494333 0.500586 0.512914 0.525994 0.529545 0.547908 0.555261 0.558852 0.565071 0.597607 0.609810 0.613468 0.632499 0.646629 0.654183 0.670243 0.678750 0.688393 0.707125 0.731489 0.742563 0.753540 0.760822 0.778338 0.784103 0.793104 0.809205 0.819164 0.825765 0.830687 0.845048 0.850162 0.863197 0.866759 0.880027 0.889771 0.892004 0.910536 0.924544 0.941691 0.957731 0.970198 0.977538 0.986733 1.003100 1.013705 1.024975 1.040478 1.048185 1.067064 1.079280 1.086172 1.104146 1.127207 1.130931 1.152850 1.156800 1.173670 1.193407 1.214113 1.226368 1.257049 1.285734 1.323193 1.351743 1.409389 1.529578 1.644582 1.674278 1.685782 1.687451 1.723496 1.761690 1.779976 1.794379 1.804222 22.254317 22.445323 22.474786 22.527612 22.535503 22.562052 22.590005 22.606594 22.626609 22.646227 22.665651 22.692951 22.769658 41.464699 41.477858 41.484876 41.497892 41.521753 41.526309 41.540057 41.553519 41.558510 29.117223 29.117097 29.115244 29.116581 29.116923 29.117800 29.117933 29.116774 29.118828 15.956095 15.955115 15.953657 15.954503 15.956969 15.956300 15.957915 15.958487 15.957376 15.953316 15.952686 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1.10274 1.30764 0.27657 0.36443 0.52119 1.13224 0.85955 0.93989 0.89994 1.00967 1.14215 1.31700 0.27441 0.37449 0.52855 1.17445 0.81388 0.74534 0.55974 0.86630 0.75069 0.93721 0.06837 0.02668 0.18330 1.17436 0.81392 0.73839 0.58660 0.86791 0.79379 0.91758 0.01660 0.05542 0.14338 1.17441 0.81397 0.73604 0.58167 0.86684 0.79690 0.89554 0.14318 0.06258 0.13423 1.17443 0.81400 0.74135 0.54566 0.72631 0.88062 0.94492 0.02272 0.05317 0.20909 1.17448 0.81390 0.74884 0.54111 0.69890 0.91502 0.92743 0.01995 0.05490 0.15193 1.17427 0.81379 0.74398 0.43815 0.89673 0.90465 0.81762 -0.08678 -0.20683 0.20548 1.17438 0.81416 0.74285 0.62238 0.90946 0.76777 0.91970 0.16467 0.08085 0.16586 1.17428 0.81388 0.74332 0.49612 0.91172 0.88656 0.82692 -0.09094 -0.10172 0.22845 1.17458 0.81383 0.79897 0.25046 0.79629 0.91420 0.74277 0.12530 0.10945 0.16449 1.17435 0.81383 0.76317 0.36989 0.89504 0.82743 0.83761 0.07413 0.01962 0.19467 1.17427 0.81403 0.73916 0.59502 0.91161 0.93081 0.80548 0.21554 0.12880 0.24611 1.17430 0.81393 0.76316 0.32427 0.90728 0.79833 0.86950 0.10165 0.04126 0.22619 1.17435 0.81395 0.76459 0.30921 0.75284 0.95754 0.85108 -0.00535 -0.06267 0.20724 0.50913 0.21046 0.50999 0.25025 0.51097 0.29211 0.51210 0.23040 0.51252 0.27261 0.51313 0.24850 0.51199 0.29593 0.47958 0.15549 0.48746 0.17128 0.50497 0.21693 0.47556 0.15086 0.46969 0.13541 0.46438 0.12606 0.47539 0.13769 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 O O O 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 -0.284007 -0.256194 -0.420144 -0.422292 -0.447885 -0.420846 -0.221585 -0.465046 -0.477887 -0.125954 -0.107951 -0.205347 -0.112282 -0.046465 0.298947 -0.362081 0.111414 0.109671 0.030265 -0.560835 -0.019871 0.237215 0.280410 0.239767 0.196921 0.257505 0.214872 0.238369 0.192076 0.364930 0.341254 0.278094 0.373589 0.394899 0.409560 0.386917 0.00000 -2.49971773e+00 -1.51391929e-01 3.15099344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3536 -0.3848 0.8009 6.4155 -113.0990 -150.4201 -124.5784 10.7087 12.0461 1.5727 16.2668 -21.0543 4.7875 10.7087 12.0461 1.5727 -270.7896 -9.9834 5.4320 -56.0983 13.8650 22.2222 7.7650 5.3688 -11.7189 27.7698 -5404.4529 -3152.7981 -220.4722 -145.7038 321.5834 363.1359 1.3798 -3.7951 20.5522 -1504.9249 -988.4357 -513.4322 61.7550 7.6434 -11.8853 0 -1179.3747654 3.139E-9 1.664E-4 12.0939831,-15.6533451,3.559362,7.9616759,8.9559668,1.1692361 C01 [X(C13H14O9)] -2.4997177 -0.1513919 0.3150993 @ 0.000088301 -0.000003837 -0.000008572 0.000017458 0.000142675 -0.000074485 -0.000033515 -0.000009084 -0.000082532 -0.000240845 -0.000511574 0.000738423 0.000028733 0.000011394 -0.000063763 -0.000048751 -0.000004435 -0.000018693 0.000036253 -0.000103399 -0.000040103 -0.000013419 0.000050437 -0.000010422 -0.000005095 0.000029204 -0.000005209 0.000102139 -0.000165333 -0.000158104 -0.000053370 0.000199592 0.000038116 -0.000146254 -0.000146476 0.000821297 -0.000003722 0.000098368 -0.000479515 0.000497779 0.000013693 -0.000213740 -0.000056450 0.000042618 0.000009402 -0.000043898 -0.000014650 -0.000009700 0.000076960 -0.000015976 0.000004466 -0.000174176 0.000052807 0.000112774 -0.000075266 -0.000018780 -0.000010327 -0.000097891 -0.000017808 -0.000024040 0.000072668 -0.000097628 0.000025786 0.000033161 -0.000042658 0.000010188 -0.000054331 0.000041129 0.000020187 -0.000011130 -0.000003470 -0.000033015 0.000038542 0.000029480 -0.000352382 -0.000433577 0.000117960 -0.000226168 -0.000025255 0.000063576 -0.000002886 0.000056843 -0.000014479 -0.000000242 0.000043303 -0.000029400 0.000066430 0.000185613 -0.000032472 -0.000012489 0.000129887 0.000353197 -0.000128214 0.000003741 -0.000015988 -0.000003638 -0.000021985 -0.000000021 0.000061600 0.000059179 0.000028585 0.000020063 0.000036147 0.000001435 0.000016986 0.000032221 -0.000028682 0.000012521 300.1336999999998 AuxInfo=1/0/N:20,16,17,22,14,15,21,13,19,12,11,10,18,5,9,8,4,6,3,7,1,2/CRV:1.3,3.3,4.3,6.3,7.3,9.3,13.3,20.1/rA:36OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000073192 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H14O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1336999999998 0 1 AuxInfo=1/0/N:20,16,17,22,14,15,21,13,19,12,11,10,18,5,9,8,4,6,3,7,1,2/CRV:1.3,3.3,4.3,6.3,7.3,9.3,13.3,20.1/rA:36OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6842.inp" -scrdir="/scratch/" chk=000073192-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073192 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 16 16 16 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 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 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| 0.000833 0.000164 0.253027 0.028547 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.639706e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.4086180734 248 584 248 82 82 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 0 300.1336999999998 AuxInfo=1/0/N:20,16,17,22,14,15,21,13,19,12,11,10,18,5,9,8,4,6,3,7,1,2/CRV:1.3,3.3,4.3,6.3,7.3,9.3,13.3,20.1/rA:36OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.731479 0.000000 4.193127 2.863680 0.000000 3.783615 4.936522 2.972548 0.000000 2.734562 6.372930 6.220770 4.402646 0.000000 2.792388 5.236660 6.721781 6.477584 3.701710 0.000000 5.504670 2.289785 4.925718 7.225000 8.193993 6.117518 0.000000 5.172943 6.496053 8.582438 8.938055 6.294371 2.701315 6.434261 0.000000 6.465775 6.222627 8.758623 9.953928 8.336805 4.769254 5.223026 2.723416 0.000000 2.384036 1.487950 2.469335 3.837567 5.005344 4.420957 3.591273 6.132017 6.428224 0.000000 1.464444 2.506440 3.828709 4.269136 4.038865 2.992704 4.170639 4.969731 5.758622 1.536458 0.000000 2.905888 2.428894 1.457403 2.511683 4.980910 5.416539 4.715259 7.457999 7.937745 1.535273 2.538999 0.000000 2.499341 3.805756 2.440392 1.465270 3.863167 5.273045 6.055979 7.606712 8.534832 2.518971 2.953819 1.546365 0.000000 1.489142 4.252135 3.809391 2.473356 2.448596 4.033487 6.343716 6.576463 7.912292 2.872414 2.426527 2.543527 1.552795 0.000000 2.465361 2.913360 4.962307 5.746641 4.867313 2.459864 3.705789 3.693142 4.246680 2.493137 1.512181 3.863832 4.373524 3.781513 0.000000 2.370483 5.688660 5.015440 3.079542 1.462557 4.384519 7.714265 6.968424 8.657570 4.244372 3.702305 3.932669 2.598316 1.531309 4.820883 0.000000 3.696015 2.486468 5.063824 6.517589 6.251322 3.742530 2.431546 4.192800 3.767459 2.783008 2.520224 4.272830 5.147106 4.901415 1.429601 6.061258 0.000000 4.257428 1.416105 4.216543 6.216099 6.948326 5.013757 1.248396 5.684699 4.981823 2.461842 2.935237 3.744891 4.970198 5.140096 2.561543 6.487053 1.497026 0.000000 2.962425 4.326177 6.253116 6.639621 4.722439 1.395262 4.859848 2.392084 3.688854 3.804321 2.577695 5.078624 5.299141 4.374691 1.414335 5.068074 2.445709 3.834277 0.000000 4.882252 3.751236 6.389782 7.913759 7.274841 4.241487 2.844409 3.728596 2.507389 4.173552 3.842302 5.678278 6.520841 6.196710 2.484755 7.240126 1.418579 2.475653 2.848408 0.000000 4.332878 5.137440 7.348872 8.000252 6.001029 2.414982 5.058475 1.397739 2.359306 4.891515 3.859459 6.289157 6.624038 5.773758 2.444733 6.417130 2.796116 4.288293 1.416857 2.435360 0.000000 5.126399 4.914404 7.409957 8.558093 7.157387 3.719254 4.237563 2.460131 1.408508 5.043353 4.355963 6.542403 7.146780 6.552026 2.845668 7.379906 2.430046 3.768300 2.465418 1.400649 1.411329 0.000000 2.575419 2.114911 2.701630 4.176669 5.169935 4.583897 3.839902 6.103265 6.326037 1.107933 2.160899 2.175202 2.785971 3.232548 2.749378 4.345661 2.947659 2.777354 3.926611 4.182578 4.894626 5.001816 0.000000 2.114983 2.822539 4.123216 4.295252 4.167865 3.303175 4.467182 5.373600 6.232497 2.187914 1.115596 2.743725 3.233824 2.598757 2.170225 3.952531 3.076395 3.334291 3.065171 4.354087 4.333072 4.856581 3.091368 0.000000 3.350945 2.644807 2.124788 2.738935 5.211777 5.613774 4.845999 7.707508 8.212539 2.157431 2.775826 1.118847 2.186498 2.848417 4.128175 4.313408 4.540142 3.951148 5.323835 5.945938 6.550338 6.815505 3.082970 2.513500 0.000000 2.808919 4.163177 2.601265 2.044711 4.140330 5.562856 6.300591 7.752441 8.623289 2.837351 3.444097 2.169781 1.104451 2.192179 4.671626 2.786949 5.375655 5.238162 5.547002 6.673983 6.792041 7.278936 2.655803 3.999469 3.088996 0.000000 2.124201 4.440765 4.200771 2.725063 2.683146 4.170012 6.499337 6.769975 8.151713 3.281236 2.635383 2.842344 2.197484 1.114137 4.012726 2.173276 5.137900 5.335361 4.579328 6.438434 5.991571 6.790711 3.926419 2.312543 2.693195 3.109808 0.000000 3.354345 6.367882 5.301965 2.814146 2.071569 5.382243 8.501090 8.011312 9.719035 4.965841 4.560384 4.340749 2.894077 2.175870 5.795204 1.100439 7.002916 7.300239 6.099814 8.234114 7.468941 8.425205 5.141748 4.650251 4.600678 3.154863 2.512581 0.000000 2.629156 5.853031 5.056852 3.429288 2.134617 4.657879 7.811927 7.039846 8.640526 4.365416 4.027055 4.173319 2.813396 2.166827 5.000221 1.111472 6.157184 6.600603 5.237219 7.273689 6.495191 7.404869 4.181174 4.537600 4.797713 2.547661 3.090304 1.802898 0.000000 4.687910 2.413053 0.993382 3.897872 6.938691 6.985220 4.225475 8.621374 8.505219 2.575350 4.029245 1.998383 3.297616 4.516943 4.967599 5.826528 4.798735 3.715912 6.339495 6.052874 7.315610 7.197827 2.869730 4.287167 2.421727 3.493838 4.818369 6.184052 5.888403 0.000000 4.177507 4.875614 3.034260 0.990906 4.874916 6.747826 7.142940 9.205554 10.146618 3.988083 4.404789 2.554811 2.026736 2.885010 5.910881 3.708721 6.616803 6.200529 6.866579 8.032877 8.227873 8.739079 4.545956 4.199634 2.372190 2.850023 2.768627 3.410279 4.241135 3.825532 0.000000 5.810939 4.032671 6.734888 8.577227 8.297091 5.335342 2.486096 4.645321 2.832826 4.752426 4.686017 6.214334 7.212484 7.057690 3.461198 8.172353 2.166006 2.629406 3.942509 1.095403 3.444617 2.193208 4.737370 5.156674 6.467477 7.340727 7.295721 9.141187 8.179157 6.254490 8.655060 0.000000 2.218115 5.900854 6.164098 4.802778 0.996088 2.723636 7.545915 5.302761 7.357582 4.593286 3.458160 4.868153 3.979894 2.503389 4.056842 1.992742 5.465296 6.304695 3.772375 6.400438 5.019628 6.203732 4.728999 3.688859 5.134599 4.237634 2.792305 2.875264 2.460824 6.781191 5.248379 7.446512 0.000000 3.739168 6.131641 7.698012 7.414488 4.264224 0.995879 6.804538 2.139743 4.612135 5.376202 3.971908 6.407535 6.228344 4.951342 3.265530 5.129817 4.399307 5.772071 1.955095 4.625042 2.404095 3.812376 5.474917 4.257519 6.605315 6.469834 5.077339 6.110842 5.352510 7.948343 7.703016 5.704304 3.298421 0.000000 6.081801 7.073246 9.298929 9.834277 7.277336 3.688124 6.710922 0.992141 2.220213 6.850590 5.786057 8.240341 8.475063 7.509561 4.412256 7.929844 4.653220 6.114050 3.232803 3.896204 1.971922 2.505053 6.778525 6.200905 8.498861 8.588109 7.713795 8.982148 7.959386 9.267069 10.095517 4.648155 6.285144 3.114708 0.000000 7.094004 6.353406 8.970616 10.423629 9.133269 5.631363 5.020316 3.708877 0.986892 6.752768 6.266884 8.272934 9.002564 8.516148 4.778640 9.352774 4.021796 5.015266 4.452458 2.623516 3.222074 2.003593 6.633894 6.741059 8.547561 9.074069 8.762729 10.405836 9.314134 8.618089 10.587927 2.541789 8.168930 5.550329 3.178869 0.000000 C13H14O9 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 0 300.1336999999998 AuxInfo=1/0/N:20,16,17,22,14,15,21,13,19,12,11,10,18,5,9,8,4,6,3,7,1,2/CRV:1.3,3.3,4.3,6.3,7.3,9.3,13.3,20.1/rA:36OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4188263 0.2030423 0.1395876 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= 11170 LenP2D= 35952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.24D-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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1179.00908766108 -1178.87296219211 0.136125468964 -1179.22774761427 -0.354785422155 -1179.21787164854 0.009875965728 -1179.34504723334 -0.127175584797 -1179.37378921868 -0.028741985338 -1179.37446313069 -0.000673912010 -1179.37482870628 -0.000365575595 -1179.37485889032 -0.000030184035 -1179.37472720983 0.000131680487 -1179.37472866060 -0.000001450770 -1179.37472825474 0.000000405855 -1179.37473002030 -0.000001765552 -1179.37473019146 -0.000000171167 -1179.37473020036 -0.000000008894 -1179.37473020078 -0.000000000422 -1179.37473020082 -0.000000000042 -1179.37473020089 -0.000000000073 -1179.37473020 18 1.174245303415e+03 -6.624099817049e+03 2.341071165359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.78D+02 1.07D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.79D+02 1.85D+00. 108 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 7.33D-01 6.23D-02. 108 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 5.29D-04 2.03D-03. 92 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.09D-07 2.20D-05. 16 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.15D-11 3.37D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 4.69D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.371 -1.739 200.803 7.851 0.610 94.836 391.676 -5.887 423.598 23.013 1.611 164.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4628.600S Wed Jun 7 07:54:16 2017 -18.83661 -18.83457 -18.82230 -18.81521 -18.79197 -18.77388 -18.77377 -18.77265 -18.74492 -10.04733 -10.00691 -10.00315 -10.00247 -9.99013 -9.98514 -9.98086 -9.97137 -9.96525 -9.95539 -9.95376 -9.94116 -9.94069 -1.02716 -1.02047 -1.00596 -0.98863 -0.97309 -0.95599 -0.94813 -0.93498 -0.91261 -0.82002 -0.75316 -0.73811 -0.72204 -0.70532 -0.64567 -0.63214 -0.62551 -0.59460 -0.57321 -0.56028 -0.55472 -0.53668 -0.52218 -0.49713 -0.48929 -0.47962 -0.46978 -0.46335 -0.45349 -0.44789 -0.43667 -0.42342 -0.41754 -0.41522 -0.40217 -0.39513 -0.38467 -0.37963 -0.36787 -0.36512 -0.36213 -0.35828 -0.35358 -0.34783 -0.33787 -0.33316 -0.33125 -0.31171 -0.30116 -0.29986 -0.28363 -0.27193 -0.26903 -0.24970 -0.24478 -0.23900 -0.22991 -0.22018 -0.21955 -0.20918 -0.10423 -0.05817 -0.02447 -0.01190 -0.00076 0.02049 0.02436 0.04745 0.06365 0.06746 0.06958 0.07595 0.08156 0.08448 0.09448 0.10524 0.11884 0.12089 0.12885 0.13666 0.13900 0.14245 0.14698 0.15517 0.16026 0.16374 0.16770 0.18240 0.18726 0.19502 0.20357 0.20865 0.22031 0.23608 0.24108 0.24450 0.24884 0.25836 0.26317 0.26767 0.27368 0.29095 0.29876 0.30503 0.30753 0.31327 0.32403 0.32786 0.33468 0.33968 0.35625 0.35737 0.36580 0.37232 0.38152 0.38497 0.38895 0.39513 0.39695 0.40984 0.41322 0.41810 0.43080 0.44448 0.44888 0.45681 0.46021 0.48331 0.49434 0.50059 0.51291 0.52600 0.52956 0.54792 0.55527 0.55886 0.56507 0.59761 0.60981 0.61347 0.63250 0.64663 0.65418 0.67024 0.67876 0.68840 0.70712 0.73149 0.74256 0.75354 0.76082 0.77834 0.78410 0.79311 0.80921 0.81916 0.82577 0.83070 0.84505 0.85016 0.86320 0.86677 0.88003 0.88978 0.89201 0.91054 0.92455 0.94169 0.95774 0.97021 0.97754 0.98674 1.00310 1.01371 1.02498 1.04048 1.04819 1.06707 1.07930 1.08618 1.10414 1.12722 1.13093 1.15284 1.15680 1.17368 1.19340 1.21412 1.22636 1.25705 1.28574 1.32320 1.35174 1.40939 1.52958 1.64458 1.67428 1.68578 1.68743 1.72350 1.76169 1.77997 1.79438 1.80422 22.25432 22.44532 22.47479 22.52761 22.53551 22.56206 22.59001 22.60659 22.62661 22.64623 22.66565 22.69296 22.76966 41.46470 41.47786 41.48488 41.49789 41.52175 41.52631 41.54006 41.55352 41.55851 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 O O O 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 -0.284035 -0.256218 -0.420157 -0.422299 -0.447899 -0.420855 -0.221587 -0.465064 -0.477896 -0.125951 -0.107890 -0.205334 -0.112342 -0.046440 0.299113 -0.362076 0.111466 0.109666 0.030105 -0.560910 -0.019820 0.237263 0.280394 0.239725 0.196936 0.257519 0.214864 0.238370 0.192069 0.364928 0.341261 0.278103 0.373600 0.394910 0.409562 0.386918 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 O O O C C C C C C C C C C C C C -0.284035 -0.256218 -0.055229 -0.081038 -0.074299 -0.025946 -0.221587 -0.055502 -0.090977 0.154443 0.131835 -0.008398 0.145177 0.168423 0.299113 0.068363 0.111466 0.109666 0.030105 -0.282807 -0.019820 0.237263 0.00000 2.50198409e+00 -6.71278041e-02 -3.25912079e-01 2.32370876e+02 -1.73911489e+00 2.00803324e+02 7.85117166e+00 6.09989860e-01 9.48359391e+01 -105.5636 -10.7610 -0.0006 -0.0004 0.0004 1.8734 4.6267 36.5265 49.2297 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 -105.5276 36.5218 49.2213 75.4893 84.5095 102.2544 123.6356 134.0342 156.1776 169.1716 183.2207 218.2288 241.6506 254.0143 270.2571 280.9347 289.6439 300.3727 304.8091 313.8854 338.1168 347.0841 390.7013 396.9709 417.4348 431.4921 460.1278 465.3800 487.4471 497.3018 511.8713 533.5508 543.7403 553.9542 565.4358 572.5885 587.9068 627.4511 673.2224 678.9873 720.9745 736.4679 775.9975 824.5684 866.3714 867.0343 929.0674 961.1073 966.7767 987.7684 997.3128 1011.9857 1017.2713 1032.2411 1045.1873 1078.6752 1093.6611 1097.2982 1112.1968 1118.6313 1138.7022 1172.7481 1189.1229 1193.4111 1207.5193 1226.2821 1235.9983 1252.0978 1269.1476 1269.4069 1272.1778 1285.3109 1312.5872 1331.2252 1335.1040 1347.6220 1352.8652 1357.0734 1373.1307 1386.4746 1388.5847 1420.9881 1464.7718 1493.2031 1497.8233 1611.5505 1619.6306 1649.9774 2893.6481 2907.4642 2939.0488 2962.8153 3020.6803 3057.7260 3105.5277 3149.2963 3490.1194 3492.3897 3534.9356 3553.8608 3561.3086 3624.7278 1.0878 8.0224 7.0412 6.7309 6.6585 8.5490 5.2836 8.5040 5.7382 6.2730 3.8605 6.0450 7.9336 6.7069 5.2311 4.8022 3.1799 2.2098 6.1996 2.2477 4.4667 7.4926 7.5740 4.6752 4.5491 1.1534 1.1391 5.9445 4.1808 1.3255 4.3285 5.4923 3.7864 1.2398 3.9784 4.7130 5.2165 5.7457 6.7715 4.4815 10.1782 4.9312 5.9851 3.9808 1.6126 3.7349 5.0343 5.6087 6.1607 4.5126 5.6848 3.7728 3.0195 5.3736 3.2452 3.7838 4.0656 4.3617 2.1013 1.9123 1.8295 1.2828 1.3227 1.3882 1.2720 1.2989 1.5365 3.2521 1.4251 1.3479 1.3062 1.2090 1.3685 1.4500 1.4901 1.7143 1.2756 2.0213 1.5906 1.3602 1.3098 7.1264 1.0853 4.7782 4.3663 8.1003 8.3283 10.7607 1.0813 1.0808 1.0814 1.0714 1.0849 1.0858 1.0939 1.0922 1.0656 1.0648 1.0657 1.0654 1.0664 1.0668 0.0071 0.0063 0.0101 0.0226 0.0280 0.0527 0.0476 0.0900 0.0825 0.1058 0.0764 0.1696 0.2730 0.2550 0.2251 0.2233 0.1572 0.1175 0.3394 0.1305 0.3009 0.5318 0.6812 0.4341 0.4670 0.1265 0.1421 0.7585 0.5853 0.1931 0.6682 0.9212 0.6596 0.2242 0.7494 0.9104 1.0623 1.3328 1.8082 1.2173 3.1172 1.5758 2.1235 1.5947 0.7131 1.6543 2.5603 3.0525 3.3926 2.5941 3.3314 2.2765 1.8410 3.3735 2.0887 2.5940 2.8651 3.0942 1.5315 1.4099 1.3977 1.0395 1.1019 1.1649 1.0928 1.1508 1.3830 3.0039 1.3525 1.2797 1.2456 1.1768 1.3892 1.5140 1.5649 1.8344 1.3756 2.1932 1.7670 1.5405 1.4879 8.4782 1.3720 6.2771 5.7715 12.3948 12.8718 17.2603 5.3347 5.3828 5.5038 5.5414 5.8326 5.9815 6.2157 6.3823 7.6478 7.6521 7.8458 7.9282 7.9685 8.2580 107.9929 0.9318 1.0518 4.8973 5.5072 2.6312 3.5123 1.8948 0.4146 3.6140 1.9931 15.4405 7.5570 9.5096 1.4690 11.5636 61.2869 66.0487 9.3660 33.0385 10.8040 2.9922 0.3373 1.3247 7.8534 189.3128 189.3076 10.6587 4.4489 25.9063 15.7493 12.5233 20.8194 225.0542 7.7526 3.2162 25.7625 19.3189 23.8520 2.5750 7.0294 11.0251 25.2694 80.0263 27.9053 5.3060 129.1440 12.7626 54.3023 60.1886 114.0367 218.8640 16.0934 336.9887 117.7105 11.2927 71.7041 67.0290 12.3248 5.0541 121.4142 3.2969 0.2601 116.3957 23.2188 19.1944 96.8783 30.3308 207.2419 156.4339 13.0179 22.9127 18.5029 59.1035 50.7694 65.6327 7.6313 73.6048 74.6064 2.9507 45.8108 2.0237 4.7736 28.6151 61.9990 55.1795 222.2995 159.5723 25.7805 37.3695 23.4172 78.9413 13.7117 22.0863 16.8774 5.6364 38.2426 82.1016 16.4117 151.4255 12.3333 88.2180 8 8 8 8 8 8 8 8 8 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 0.00 0.00 0.00 0.01 -0.02 0.00 -0.05 0.01 -0.03 0.01 0.00 0.00 0.00 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