Gaussian 09 GINC-KIMIK2073 CBGUSER 000232661 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,4,5,6,7,8,11,10,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,12.1/rA:32OO1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9819.inp" -scrdir="/scratch/" chk=000232661.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000232661 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 10 11 11 12 12 12 13 13 13 9 11 9 7 8 9 5 6 14 15 7 16 17 8 18 19 20 21 22 23 11 12 13 24 25 26 27 28 29 30 31 32 1.3841 1.4634 1.2162 1.4948 1.4917 1.4092 1.5346 1.5346 1.1072 1.1064 1.5368 1.1082 1.1059 1.5372 1.1056 1.1081 1.1151 1.1124 1.1131 1.1142 1.5394 1.5299 1.5321 1.1211 1.1041 1.1035 1.0938 1.0953 1.1021 1.0965 1.0952 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 3 3 3 5 5 20 3 3 3 6 6 22 1 1 2 11 11 11 12 12 13 1 1 1 10 10 25 10 10 10 27 27 28 10 10 10 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 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 11 8 9 9 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 2 3 3 12 13 24 13 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.0648 113.5289 115.247 118.8362 111.2118 109.8608 109.8589 109.8644 109.884 106.0295 111.2788 109.9354 110.2805 109.7081 109.6489 105.8446 111.0743 110.3011 109.9709 109.738 109.6791 105.9486 112.1554 108.9835 106.8242 110.6827 110.8195 107.1746 112.0892 106.8846 109.2266 110.6159 110.7489 107.0774 122.9559 110.4976 126.2182 110.9727 109.984 107.3603 111.0812 108.6243 108.707 108.4065 100.8722 109.6869 113.3539 113.3494 110.3929 111.5988 112.0483 111.0471 107.5295 107.7884 106.5756 110.8569 111.788 111.859 107.2747 106.9613 107.8549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 12 12 12 13 13 13 24 24 24 11 11 11 13 13 13 24 24 24 11 11 11 12 12 12 24 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 3 10 25 26 5 20 21 5 20 21 6 22 23 6 22 23 1 2 1 2 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2.902 -170.8864 -92.6742 148.0289 31.5689 -53.072 -175.9845 68.532 88.8269 -34.0855 -149.5691 53.4438 -67.9082 176.5684 -86.9796 151.6683 36.145 -160.1104 26.3511 -20.3382 166.1232 -53.8893 67.8613 -175.8016 67.9631 -170.2862 -53.9491 -175.7653 -54.0147 62.3224 54.1785 176.0794 -67.4236 -67.6719 54.229 170.726 176.0399 -62.0592 54.4378 52.9071 174.8549 -66.3793 -68.9756 52.9722 171.738 175.1852 -62.8669 55.8988 -53.618 65.563 -175.8799 -175.8465 -56.6654 61.8917 68.1544 -172.6645 -54.1074 96.8948 -151.9917 -25.1359 -139.7872 -28.6737 98.1821 -21.6716 89.442 -143.7022 -168.9727 70.3738 -48.6807 68.342 -52.3115 -171.366 -51.1725 -171.8261 69.1195 -178.8262 61.5357 -59.5375 -55.5717 -175.2099 63.717 63.8935 -55.7447 -176.8179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6371 LenP2D= 21309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.20D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00214 0.00358 0.00397 0.00488 0.00540 0.00741 0.01011 0.01612 0.01958 0.02198 0.02596 0.03704 0.03975 0.04220 0.04323 0.04713 0.04857 0.04877 0.04959 0.05429 0.05481 0.05532 0.05562 0.05564 0.05637 0.05818 0.05950 0.05982 0.06626 0.06805 0.07965 0.07999 0.08042 0.08217 0.09114 0.09147 0.09419 0.11582 0.11993 0.12243 0.13863 0.15785 0.15951 0.15975 0.16007 0.16019 0.16184 0.16234 0.16520 0.16839 0.17145 0.21891 0.23595 0.24627 0.25676 0.27385 0.27908 0.28144 0.28373 0.28704 0.28951 0.29462 0.30028 0.31011 0.31442 0.31992 0.32196 0.32248 0.32326 0.32700 0.32803 0.32856 0.32895 0.32974 0.33046 0.33079 0.33096 0.33252 0.33466 0.33751 0.33989 0.34109 0.34205 0.34260 0.34468 0.40703 0.43918 0.51763 0.85760 RFO step: Lambda=-2.16427266D-08. 1 2 3 0.00195369 0.00000171 0.00000000 0.00000850 0.00000846 0.00000846 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 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 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 2.67273 2.80798 2.38721 2.79490 2.79496 2.60607 2.92496 2.92450 2.09837 2.09040 2.91906 2.09286 2.09153 2.92334 2.09193 2.09326 2.08153 2.10059 2.10125 2.07669 2.91111 2.91904 2.92536 2.09651 2.08790 2.08956 2.08934 2.09034 2.08731 2.08812 2.09102 2.09178 2.02944 2.02429 2.08030 2.17746 1.92934 1.90644 1.92840 1.90655 1.92681 1.86500 1.93559 1.91438 1.93081 1.90295 1.90417 1.87471 1.93937 1.93047 1.91243 1.90167 1.90375 1.87483 1.93312 1.88093 1.89911 1.95035 1.91205 1.88692 1.93099 1.89777 1.89598 1.90507 1.94661 1.88629 2.15513 1.94211 2.18594 1.94567 1.89955 1.88111 1.94676 1.89467 1.89427 1.92919 1.83873 1.89431 1.93804 1.94062 1.91989 1.93284 1.93449 1.93784 1.88910 1.88589 1.88179 1.93032 1.95041 1.93394 1.88256 1.87934 1.88476 -0.02301 3.11982 -1.98921 2.19910 0.14336 -0.95331 -3.09164 1.14945 2.23694 0.09861 -1.94348 0.94784 -1.14416 3.09011 -2.24547 1.94572 -0.10319 3.10122 -0.03910 0.01288 -3.12745 -0.95843 1.14447 -3.07377 1.13987 -3.04042 -0.97547 -3.09654 -0.99364 1.07130 0.95614 3.07062 -1.14889 -1.14209 0.97240 3.03606 3.09518 -1.07352 0.99015 0.93415 3.03153 -1.16089 -1.17552 0.92187 3.01263 3.06511 -1.12070 0.97006 -0.92697 1.16065 -3.03949 -3.05827 -0.97065 1.11240 1.18318 -3.01239 -0.92934 1.09044 3.12464 -1.01472 -3.03824 -1.00404 1.13979 -0.98709 1.04710 -3.09225 -3.13114 1.05508 -1.03600 1.02461 -1.07235 3.11975 -1.06170 3.12452 1.03344 3.10233 1.00474 -1.09811 -1.02699 -3.12458 1.05575 1.05956 -1.03803 -3.14089 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00006 -0.00004 0.00002 0.00003 -0.00006 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00004 -0.00007 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00012 -0.00002 -0.00018 -0.00003 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0.00004 0.00002 -0.00005 -0.00002 -0.00003 0.00005 0.00002 -0.00004 0.00021 0.00018 0.00012 0.00021 0.00017 0.00012 0.00006 0.00005 0.00004 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00008 0.00003 0.00006 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00007 0.00007 0.00001 -0.00011 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00007 0.00004 -0.00003 -0.00005 -0.00003 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00009 -0.00010 0.00004 -0.00002 0.00000 -0.00011 0.00003 -0.00002 0.00002 0.00005 0.00003 0.00002 -0.00004 0.00001 -0.00005 0.00008 -0.00002 0.00000 -0.00006 0.00002 0.00004 -0.00001 0.00001 0.00022 0.00024 -0.00109 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0.00000 0.00003 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00005 0.00001 0.00010 -0.00002 0.00008 -0.00001 -0.00006 -0.00008 0.00003 0.00006 -0.00003 -0.00003 0.00000 -0.00003 -0.00006 0.00006 0.00000 -0.00003 -0.00004 0.00001 0.00007 0.00002 -0.00003 -0.00011 0.00003 -0.00001 0.00006 0.00002 0.00001 0.00004 0.00001 -0.00004 -0.00006 0.00002 0.00002 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00076 0.00061 -0.00204 -0.00207 -0.00209 0.00038 0.00035 0.00042 0.00188 0.00185 0.00192 -0.00034 -0.00036 -0.00034 -0.00194 -0.00196 -0.00194 -0.00062 -0.00077 0.00102 0.00087 -0.00015 -0.00011 -0.00012 -0.00020 -0.00016 -0.00016 -0.00015 -0.00010 -0.00011 0.00023 0.00018 0.00018 0.00027 0.00023 0.00023 0.00023 0.00018 0.00018 -0.00011 -0.00008 -0.00023 -0.00012 -0.00009 -0.00024 -0.00011 -0.00008 -0.00023 0.00000 0.00007 0.00002 0.00002 0.00009 0.00003 0.00001 0.00008 0.00003 0.00061 0.00061 0.00068 0.00065 0.00065 0.00072 0.00059 0.00060 0.00067 0.00097 0.00101 0.00100 0.00100 0.00103 0.00102 0.00098 0.00102 0.00101 0.00042 0.00041 0.00041 0.00041 0.00040 0.00039 0.00045 0.00044 0.00044 2.67276 2.80805 2.38718 2.79492 2.79498 2.60607 2.92494 2.92445 2.09836 2.09039 2.91901 2.09285 2.09153 2.92329 2.09193 2.09326 2.08155 2.10062 2.10127 2.07670 2.91107 2.91897 2.92544 2.09650 2.08790 2.08957 2.08934 2.09034 2.08730 2.08811 2.09101 2.09178 2.02938 2.02438 2.08021 2.17739 1.92926 1.90644 1.92843 1.90656 1.92682 1.86503 1.93558 1.91437 1.93083 1.90299 1.90414 1.87470 1.93938 1.93048 1.91241 1.90162 1.90380 1.87483 1.93321 1.88091 1.89919 1.95033 1.91199 1.88683 1.93102 1.89783 1.89596 1.90504 1.94662 1.88626 2.15507 1.94217 2.18594 1.94565 1.89951 1.88112 1.94683 1.89469 1.89424 1.92908 1.83876 1.89430 1.93809 1.94064 1.91990 1.93288 1.93450 1.93780 1.88904 1.88591 1.88181 1.93034 1.95037 1.93392 1.88258 1.87933 1.88480 -0.02225 3.12044 -1.99125 2.19703 0.14127 -0.95294 -3.09130 1.14986 2.23882 0.10046 -1.94157 0.94749 -1.14452 3.08977 -2.24741 1.94377 -0.10513 3.10060 -0.03987 0.01389 -3.12658 -0.95858 1.14436 -3.07389 1.13967 -3.04058 -0.97564 -3.09669 -0.99375 1.07120 0.95637 3.07080 -1.14872 -1.14181 0.97262 3.03629 3.09541 -1.07334 0.99033 0.93404 3.03145 -1.16112 -1.17564 0.92177 3.01238 3.06499 -1.12078 0.96983 -0.92696 1.16072 -3.03947 -3.05825 -0.97057 1.11243 1.18319 -3.01231 -0.92931 1.09105 3.12525 -1.01404 -3.03759 -1.00339 1.14051 -0.98650 1.04770 -3.09158 -3.13017 1.05609 -1.03500 1.02560 -1.07132 3.12078 -1.06073 3.12554 1.03445 3.10276 1.00516 -1.09770 -1.02658 -3.12418 1.05614 1.06001 -1.03759 -3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.007532 0.001954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.088925e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 10 11 11 12 12 12 13 13 13 9 11 9 7 8 9 5 6 14 15 7 16 17 8 18 19 20 21 22 23 11 12 13 24 25 26 27 28 29 30 31 32 1.4143 1.4859 1.2633 1.479 1.479 1.3791 1.5478 1.5476 1.1104 1.1062 1.5447 1.1075 1.1068 1.547 1.107 1.1077 1.1015 1.1116 1.1119 1.0989 1.5405 1.5447 1.548 1.1094 1.1049 1.1057 1.1056 1.1062 1.1046 1.105 1.1065 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 8 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 3 3 3 5 5 20 3 3 3 6 6 22 1 1 2 11 11 11 12 12 13 1 1 1 10 10 25 10 10 10 27 27 28 10 10 10 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 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 11 8 9 9 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 2 3 3 12 13 24 13 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 116.2782 115.9835 119.1926 124.7591 110.5428 109.2307 110.4894 109.2375 110.3978 106.8568 110.901 109.6861 110.6274 109.0309 109.1012 107.4132 111.1177 110.6077 109.574 108.9576 109.0768 107.4197 110.7594 107.7694 108.8112 111.7466 109.5525 108.1124 110.6375 108.7343 108.6319 109.1523 111.5328 108.0764 123.4798 111.275 125.2452 111.4789 108.836 107.7798 111.5411 108.5565 108.5338 110.5345 105.3514 108.536 111.0413 111.1892 110.0017 110.7433 110.8379 111.0301 108.2373 108.0538 107.8187 110.5993 111.7501 110.8067 107.863 107.6782 107.989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 12 12 12 13 13 13 24 24 24 11 11 11 13 13 13 24 24 24 11 11 11 12 12 12 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 3 10 25 26 5 20 21 5 20 21 6 22 23 6 22 23 1 2 1 2 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -1.3184 178.7527 -113.9731 125.9991 8.2137 -54.6208 -177.1381 65.8584 128.1673 5.6501 -111.3535 54.307 -65.5555 177.0502 -128.6558 111.4817 -5.9126 177.687 -2.2404 0.7379 -179.1895 -54.9139 65.5731 -176.1141 65.3097 -174.2033 -55.8905 -177.4186 -56.9316 61.3812 54.7827 175.9338 -65.8268 -65.4368 55.7143 173.9537 177.341 -61.5079 56.7315 53.5228 173.6939 -66.5143 -67.3521 52.819 172.6107 175.6177 -64.2112 55.5805 -53.1113 66.5001 -174.1497 -175.2258 -55.6144 63.7357 67.7913 -172.5973 -53.2472 62.4776 179.0285 -58.1389 -174.0781 -57.5272 65.3054 -56.5562 59.9947 -177.1727 -179.4014 60.4516 -59.3584 58.7057 -61.4413 178.7488 -60.8312 179.0218 59.2118 177.7507 57.5676 -62.9171 -58.8422 -179.0253 60.49 60.7082 -59.4749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:12,13,4,5,6,7,8,11,10,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,12.1/rA:32OO1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286107 0.000000 2.295100 2.343101 0.000000 4.491319 4.634962 2.938610 0.000000 4.265845 3.659288 2.515727 1.534556 0.000000 3.449353 4.315672 2.512535 1.534628 2.532603 0.000000 3.635022 2.839061 1.494801 2.535420 1.536811 2.948231 0.000000 2.653430 3.642314 1.491705 2.532715 2.947115 1.537214 2.497987 0.000000 1.384106 1.216183 1.409173 3.898184 3.276267 3.305566 2.452972 2.497727 0.000000 2.435934 3.378066 4.451310 5.992008 5.684808 5.024188 5.472256 4.801004 3.236190 0.000000 1.463400 2.726864 3.647752 5.822995 5.474528 4.796456 4.869931 4.112452 2.429092 1.539359 0.000000 3.307936 3.163021 4.836031 6.270969 5.640434 5.637053 5.513325 5.518281 3.530678 1.529882 2.529033 0.000000 3.664814 4.819757 5.851932 7.348662 7.168237 6.251544 6.963267 6.037825 4.668907 1.532149 2.515790 2.524729 0.000000 5.188659 5.337950 3.371875 1.107204 2.176059 2.176167 2.847676 2.841876 4.567085 6.926523 6.595445 7.263918 8.272391 0.000000 5.230888 5.380561 3.939924 1.106409 2.175439 2.175825 3.492497 3.491059 4.723042 6.391292 6.463877 6.597378 7.688958 1.768213 0.000000 4.051442 3.315004 2.844409 2.177771 1.108214 2.845725 2.176834 3.395713 3.121065 5.019088 5.060690 4.799547 6.498559 3.089658 2.475963 0.000000 5.321267 4.434403 3.462369 2.180477 1.105944 3.492808 2.174377 3.942402 4.235844 6.671314 6.488828 6.472235 8.169182 2.480272 2.533270 1.766497 0.000000 4.187460 5.349958 3.459969 2.180562 3.492814 1.105622 3.946194 2.175635 4.274938 5.690052 5.493539 6.464989 6.756729 2.482282 2.532121 3.855838 4.334268 0.000000 3.101987 4.066014 2.834290 2.178170 2.842484 1.108055 3.388216 2.176696 3.146003 4.191678 4.253798 4.789822 5.386186 3.090368 2.479522 2.709069 3.854866 1.767325 0.000000 3.919831 2.436903 2.135987 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13230 0.85939 0.94274 0.88296 0.98610 1.25044 1.21598 0.17284 0.44761 0.39498 1.13241 0.85927 0.96630 0.83771 1.27442 1.07624 1.07496 0.41388 0.35499 0.27076 1.15931 0.83095 0.82830 0.73069 0.92555 1.11925 0.99942 0.05543 0.34321 0.14004 1.17428 0.81428 0.72361 0.61437 0.88533 0.90017 0.87905 0.13116 0.17108 0.10374 1.17427 0.81427 0.72503 0.60622 0.92078 0.86072 0.88724 0.20200 0.05393 0.14311 1.17427 0.81426 0.72533 0.60522 0.89293 0.87490 0.90028 0.14160 0.11149 0.14699 1.17433 0.81423 0.73036 0.64453 0.83615 0.91658 0.87570 0.14397 0.12293 0.16451 1.17432 0.81423 0.73114 0.64413 0.96355 0.82479 0.84183 0.20202 0.08628 0.12868 1.17443 0.81428 0.79797 0.13777 0.85690 0.81083 0.83606 0.04317 0.14069 0.09307 1.17433 0.81418 0.72994 0.51937 0.88174 0.86884 0.86741 0.06046 0.09276 0.00241 1.17445 0.81408 0.75091 0.63397 0.67669 0.94815 0.95615 0.03798 0.14369 0.17965 1.17422 0.81430 0.72487 0.69319 0.94105 0.91988 0.86464 0.25100 0.21747 0.13139 1.17423 0.81430 0.72635 0.68732 0.87913 0.92025 0.92043 0.14563 0.23359 0.23045 0.51401 0.29255 0.51553 0.26556 0.51238 0.26859 0.51346 0.28114 0.51382 0.28304 0.51236 0.27356 0.50554 0.24195 0.51277 0.27283 0.51241 0.28102 0.50584 0.24331 0.50913 0.27905 0.51683 0.26981 0.51084 0.25442 0.51672 0.27656 0.51467 0.27920 0.50794 0.21593 0.51431 0.26624 0.51608 0.26490 0.51459 0.27047 0.9086 2.1064 1.1826 2.5809 -70.4789 -83.2509 -81.7925 0.9136 -0.9127 -1.9411 8.0285 -4.7434 -3.2851 0.9136 -0.9127 -1.9411 20.5913 -4.4829 6.2583 3.4888 -11.4706 1.5626 8.9823 1.7103 2.5585 4.0351 -2967.3590 -591.5340 -586.4631 -23.7414 -116.5163 -29.2857 -45.8039 -119.3138 -38.5916 -586.5216 -586.4032 -199.1128 -12.6418 -38.9627 -12.0921 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,4,5,6,7,8,11,10,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,12.1/rA:32OO1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359539 0.000000 2.306006 2.346984 0.000000 4.947607 5.012664 2.914789 0.000000 4.672689 4.038871 2.488588 1.547824 0.000000 3.953176 4.701099 2.488669 1.547577 2.543985 0.000000 3.692662 2.841674 1.479000 2.547115 1.544699 2.959445 0.000000 2.737476 3.709182 1.479031 2.552093 2.963635 1.546966 2.508327 0.000000 1.414348 1.263257 1.379072 4.228223 3.601432 3.650691 2.465551 2.532811 0.000000 2.487357 3.813709 4.569539 6.924071 6.592478 5.808965 5.841993 4.949495 3.494512 0.000000 1.485920 2.783199 3.669941 6.374564 5.959178 5.387697 4.925389 4.222110 2.463580 1.540494 0.000000 3.009431 3.667044 4.474959 6.498698 6.020061 5.550654 5.531294 5.018819 3.518873 1.544687 2.549860 0.000000 3.834054 4.857090 5.986277 8.449894 8.041355 7.352351 7.206368 6.434748 4.791572 1.548036 2.511854 2.557038 0.000000 5.413455 5.488738 3.317844 1.110410 2.181964 2.181835 2.827035 2.833475 4.694967 7.592705 6.877081 7.330254 9.099990 0.000000 5.849668 5.912477 3.924285 1.106190 2.195008 2.193622 3.510617 3.514136 5.172849 7.632903 7.242881 7.063424 9.167890 1.780181 0.000000 4.645126 3.950631 2.792636 2.185683 1.107492 2.829966 2.174467 3.379519 3.623130 6.213377 5.801367 5.415559 7.640039 3.096886 2.511828 0.000000 5.665370 4.734368 3.435264 2.197218 1.106790 3.510362 2.174858 3.961759 4.490878 7.596637 6.908696 6.977259 9.007221 2.502030 2.554172 1.784704 0.000000 4.631093 5.686110 3.434344 2.196909 3.510356 1.107003 3.955924 2.175140 4.557798 6.406963 6.050124 6.275235 7.933746 2.500605 2.553203 3.849840 4.362214 0.000000 3.887498 4.659974 2.796903 2.184179 2.830498 1.107705 3.379945 2.177207 3.679266 5.335985 5.187745 4.865870 6.878827 3.095778 2.507299 2.666468 3.848883 1.785121 0.000000 3.891025 2.338569 2.096450 3.514749 2.204584 3.939116 1.101496 3.423558 2.495081 5.812489 4.874096 5.405403 7.051759 3.854494 4.366495 2.490481 2.562946 4.983450 4.170667 0.000000 4.252850 3.512465 2.117381 2.841890 2.184266 3.393944 1.111586 2.812074 3.127220 6.584109 5.504308 6.455750 7.912608 2.669700 3.851137 3.091449 2.479099 4.207480 4.080072 1.791705 0.000000 3.405221 4.285808 2.116682 2.841786 3.394727 2.181325 2.808677 1.111934 3.184860 5.759890 4.848655 5.997448 7.176386 2.671379 3.849929 4.077361 4.210933 2.473166 3.090366 3.785846 2.656038 0.000000 2.226352 3.882914 2.105649 3.514924 3.943311 2.201976 3.429023 1.098938 2.620373 4.221102 3.623374 4.506393 5.683990 3.854952 4.364016 4.171448 4.988548 2.555337 2.491424 4.197642 3.791846 1.789515 0.000000 2.682229 4.512935 4.744689 6.845646 6.763612 5.560981 6.127634 4.784118 3.907097 1.109427 2.155855 2.169709 2.172340 7.494876 7.507692 6.428969 7.826628 5.986893 5.083578 6.287770 6.827167 5.577387 3.890970 0.000000 2.073152 3.569839 4.267838 6.984195 6.692667 5.930286 5.562403 4.627375 3.180238 2.194553 1.104869 3.515331 2.743456 7.358949 7.904348 6.664004 7.636516 6.465456 5.863671 5.587099 5.970863 5.058775 3.926630 2.503969 0.000000 2.115487 2.258982 3.842856 6.656944 5.991474 5.885506 4.857340 4.723263 2.478904 2.197083 1.105746 2.800609 2.810841 7.156926 7.543482 5.808518 6.834719 6.674393 5.698886 4.563782 5.445036 5.321261 4.339112 3.090025 1.810848 0.000000 4.004850 4.746576 5.431205 7.185175 6.792837 6.189449 6.470411 5.838084 4.577702 2.195052 3.512829 1.105629 2.805195 8.080640 7.629636 6.090657 7.750120 6.829948 5.378215 6.374670 7.430908 6.855287 5.268572 2.521174 4.363853 3.820942 0.000000 3.412102 3.340280 4.670799 6.817946 6.095096 6.074110 5.523712 5.495768 3.583953 2.196654 2.814822 1.106160 2.828730 7.641584 7.406723 5.456580 6.947448 6.916532 5.436168 5.179114 6.463184 6.439565 5.143695 3.098227 3.832541 2.612283 1.792063 0.000000 2.678155 3.360915 3.687069 5.451050 5.039455 4.525157 4.710555 4.159336 2.993871 2.197877 2.808391 1.104555 3.521645 6.324852 5.974881 4.416644 6.024612 5.279321 3.792388 4.709893 5.678153 5.203185 3.755842 2.514373 3.820521 3.145857 1.788686 1.786449 0.000000 4.664638 5.730394 6.749074 9.013694 8.661142 7.868222 7.971093 7.109094 5.629748 2.195691 3.483471 2.804681 1.104985 9.737548 9.638619 8.161109 9.645240 8.400233 7.275297 7.840592 8.745038 7.921384 6.318710 2.520570 3.757500 3.828154 2.599093 3.178973 3.815625 0.000000 4.111746 5.357681 6.383970 8.932492 8.611851 7.772783 7.668777 6.722145 5.209423 2.211401 2.757519 3.528503 1.106522 9.483533 9.712351 8.326043 9.589383 8.269105 7.415212 7.573892 8.257210 7.334706 5.896691 2.530601 2.525101 3.165694 3.822593 3.848637 4.381622 1.787592 0.000000 4.188472 4.659892 6.185279 8.760456 8.162743 7.811479 7.258140 6.861094 4.884301 2.199787 2.787379 2.821785 1.106923 9.412431 9.500976 7.737110 9.051094 8.503017 7.351969 6.937348 7.972265 7.593543 6.241398 3.100948 3.123470 2.632194 3.167378 2.642808 3.839911 1.785814 1.790591 0.000000 1.6537791 0.3673612 0.3474932 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6298 LenP2D= 20932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.34D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.542017293721 -596.547574706143 -0.005557412422 -596.781930122494 -0.234355416351 -596.719921681831 0.062008440663 -596.869659920881 -0.149738239050 -596.889015337399 -0.019355416518 -596.889236877670 -0.000221540272 -596.889320372788 -0.000083495117 -596.889333708319 -0.000013335532 -596.889559811776 -0.000226103456 -596.889559987283 -0.000000175508 -596.889560124879 -0.000000137596 -596.889560151719 -0.000000026840 -596.889560155728 -0.000000004008 -596.889560156169 -0.000000000441 -596.889560156240 -0.000000000071 -596.889560156256 -0.000000000016 -596.889560156 17 5.942898274165e+02 -3.137252965083e+03 1.073313722557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.57478834e-01 8.28725964e-01 4.65267259e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006044761 0.004392680 0.013552452 -0.008526031 -0.031976705 -0.056500456 -0.006802676 0.014646168 -0.013243065 0.004785127 0.007175676 -0.002515205 0.000969162 0.001222450 -0.005621439 -0.001872682 0.004986098 0.002084569 0.000782187 -0.016133670 0.000448466 -0.003940057 -0.007371578 0.013437047 0.027435200 0.014277613 0.052088577 -0.003298716 0.001818241 0.001712885 -0.001234207 0.004536927 0.007572123 0.009053670 -0.000731680 -0.007644477 -0.002462849 0.005286398 -0.000646069 0.000782445 -0.001746549 0.001435368 0.000391300 0.000541500 -0.000209710 -0.001562221 -0.000707259 0.001170157 0.001154982 -0.001471981 0.000124613 0.000474499 -0.000322238 0.001948189 -0.000823894 -0.001801480 -0.000868858 -0.000530068 0.004801296 0.007141532 -0.001040143 0.002549725 -0.001587785 -0.000326020 0.002336205 -0.002531409 0.007157710 -0.002236548 -0.006421641 -0.004529604 -0.006820720 0.001005137 -0.006370308 0.000611286 -0.002904820 -0.001665842 0.000173055 -0.001790427 -0.002605121 0.007138834 -0.003780208 -0.006169363 -0.004980895 0.000249652 0.000260265 0.000200658 -0.000148440 -0.001985652 0.004505426 -0.003866946 0.000014394 0.001610861 0.007246897 -0.003560246 -0.006509792 -0.000936710 0.056500456 0.010302396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.904303313940 -596.904368518485 -0.000065204546 -596.904212840543 0.000155677943 -596.904212751524 0.000000089019 -596.904213572108 -0.000000820584 -596.904213902388 -0.000000330280 -596.904214022329 -0.000000119941 -596.904214028262 -0.000000005934 -596.904214028488 -0.000000000226 -596.904214028532 -0.000000000044 -596.904214028531 0.000000000000 -596.904214029 11 5.938821405161e+02 -3.097822454215e+03 1.053868288601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784008 -18.728151 -14.024593 -10.027806 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57.397782 57.397185 57.369926 57.386980 57.372052 80.073273 105.846609 105.842827 5.938821405161D+02 PT2408.300S 2017-12-20T00:31:19.000+01:00 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.285347 -0.260943 -0.132153 -0.397074 -0.387559 -0.387286 -0.423298 -0.410964 0.294823 -0.011463 -0.315725 -0.732011 -0.731675 0.193440 0.218910 0.219034 0.205404 0.203139 0.214088 0.252509 0.214404 0.206568 0.250846 0.211824 0.213366 0.234748 0.206718 0.206135 0.276126 0.219451 0.219023 0.214943 0.00000 -9.92813 -9.92583 -9.90215 -9.89828 -9.89768 -9.89682 -9.88353 -9.87442 -0.98847 -0.90780 -0.85658 -0.73089 -0.71978 -0.68987 -0.63768 -0.61030 -0.59821 -0.57022 -0.53078 -0.50283 -0.48556 -0.47277 -0.42171 -0.41795 -0.40919 -0.40282 -0.38744 -0.38694 -0.38095 -0.37119 -0.35692 -0.34681 -0.34466 -0.33636 -0.32751 -0.31086 -0.30200 -0.29858 -0.29322 -0.28894 -0.28465 -0.28267 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13235 0.85938 0.94234 0.90428 0.97824 1.22598 1.22256 0.19788 0.43950 0.42057 1.13250 0.85921 0.96924 0.85901 1.26645 1.05347 1.06730 0.43992 0.32174 0.34472 1.15914 0.83117 0.81685 0.68284 0.94489 1.06402 1.08466 0.05821 0.24252 0.25264 1.17430 0.81429 0.72334 0.62208 0.87788 0.88840 0.88742 0.13471 0.14426 0.13409 1.17429 0.81426 0.72461 0.61710 0.90299 0.87105 0.88522 0.14414 0.09171 0.14677 1.17430 0.81427 0.72473 0.61597 0.87348 0.87872 0.90583 0.08678 0.13069 0.16729 1.17431 0.81424 0.73147 0.63604 0.82493 0.90036 0.91227 0.09075 0.12144 0.18619 1.17431 0.81426 0.73227 0.63667 0.95822 0.82952 0.84979 0.16726 0.10551 0.12394 1.17450 0.81437 0.79708 0.13736 0.84022 0.82114 0.81108 0.05708 0.12190 0.11604 1.17435 0.81420 0.72914 0.52650 0.85110 0.88081 0.87730 0.01889 0.11020 0.06010 1.17445 0.81410 0.74652 0.62814 0.67897 0.93019 0.96542 0.01460 0.12958 0.19448 1.17426 0.81434 0.72495 0.69513 0.91768 0.91722 0.86965 0.21365 0.21614 0.14900 1.17426 0.81435 0.72436 0.69450 0.86735 0.91615 0.91813 0.14191 0.22152 0.22577 0.51267 0.29724 0.51504 0.26431 0.51210 0.27947 0.51314 0.28488 0.51323 0.28579 0.51217 0.28313 0.50898 0.22915 0.51310 0.28061 0.51298 0.28510 0.51115 0.22710 0.51551 0.27925 0.51652 0.27439 0.50612 0.25824 0.51128 0.28089 0.50894 0.27485 0.51118 0.26214 0.51044 0.27090 0.51108 0.27733 0.50932 0.27789 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.323068 -0.313568 -0.136938 -0.400777 -0.372141 -0.372066 -0.391982 -0.391751 0.309212 -0.042588 -0.276443 -0.692008 -0.698285 0.190094 0.220653 0.208426 0.201982 0.200981 0.204694 0.261866 0.206291 0.201922 0.261751 0.205236 0.209090 0.235645 0.207830 0.216217 0.226686 0.218658 0.211590 0.212790 0.00000 4.50119823e-01 8.48589552e-01 4.85296273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1441 2.1569 1.2335 2.7354 -68.3705 -84.0964 -80.8078 -0.4860 -0.5847 -2.3801 9.3877 -6.3382 -3.0496 -0.4860 -0.5847 -2.3801 16.8819 -7.2531 3.6694 9.4854 -9.8036 2.3526 8.6231 -4.1474 5.4431 3.6048 -3560.5715 -618.3478 -435.1382 -96.6176 -59.2374 -87.2821 -35.4974 -48.8129 -25.2430 -681.2077 -657.9564 -170.5299 -12.8314 -14.9635 -24.0285 0 -596.904214 4.701E-9 1.35E-5 6.9795513,-4.7122748,-2.2672765,-0.3612978,-0.4346812,-1.7695151 C01 [X(C10H19N1O2)] 0.4501198 0.8485896 0.4852963 @ -0.000022546 0.000028349 -0.000008399 -0.000012371 -0.000019523 0.000008405 -0.000013637 0.000003526 -0.000020606 0.000013499 0.000002645 0.000003789 0.000005724 -0.000009880 0.000001925 0.000003275 -0.000002040 -0.000009870 -0.000018453 0.000000064 0.000029472 -0.000005384 -0.000011493 0.000000606 0.000047677 0.000015929 0.000044023 -0.000004006 0.000006779 0.000003225 -0.000008083 -0.000003471 0.000007595 0.000030452 0.000017626 -0.000010932 -0.000025961 0.000016081 -0.000002786 -0.000008769 -0.000011117 -0.000003035 0.000002727 -0.000016481 -0.000006773 0.000002822 -0.000023703 0.000005599 0.000002835 -0.000020413 0.000006288 0.000007009 0.000001124 -0.000012746 0.000010388 -0.000010090 -0.000014346 -0.000011124 -0.000018192 0.000014667 -0.000001201 -0.000010582 0.000011127 0.000003241 0.000017038 0.000002073 0.000001724 0.000011161 -0.000006360 0.000003128 0.000013746 -0.000011504 0.000002269 0.000016034 0.000000987 -0.000005975 0.000004312 0.000003293 -0.000000849 -0.000010084 -0.000019411 -0.000005666 -0.000002760 -0.000005606 -0.000006331 -0.000021788 -0.000002205 0.000006546 0.000007866 -0.000009813 0.000005913 0.000021085 -0.000001025 0.000001130 0.000008251 0.000002344 166.11249999999995 AuxInfo=1/0/N:12,13,4,5,6,7,8,11,10,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,12.1/rA:32OO1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000232661 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,4,5,6,7,8,11,10,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,12.1/rA:32OO1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10602.inp" -scrdir="/scratch/" chk=000232661-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 000232661 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000300 0.000064 0.078339 0.030593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.194994e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.1677684550 168 388 168 51 51 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 32 32 32 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,4,5,6,7,8,11,10,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,12.1/rA:32OO1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359540 0.000000 2.306006 2.346984 0.000000 4.947607 5.012665 2.914790 0.000000 4.672689 4.038871 2.488588 1.547824 0.000000 3.953175 4.701099 2.488669 1.547577 2.543985 0.000000 3.692661 2.841674 1.478999 2.547115 1.544700 2.959445 0.000000 2.737475 3.709183 1.479031 2.552094 2.963636 1.546966 2.508327 0.000000 1.414348 1.263258 1.379072 4.228223 3.601432 3.650690 2.465550 2.532811 0.000000 2.487357 3.813710 4.569539 6.924072 6.592478 5.808965 5.841992 4.949495 3.494512 0.000000 1.485920 2.783200 3.669941 6.374565 5.959179 5.387697 4.925389 4.222110 2.463580 1.540494 0.000000 3.009432 3.667045 4.474960 6.498698 6.020061 5.550654 5.531294 5.018820 3.518874 1.544688 2.549860 0.000000 3.834054 4.857091 5.986277 8.449894 8.041356 7.352351 7.206367 6.434748 4.791572 1.548036 2.511854 2.557038 0.000000 5.413455 5.488738 3.317844 1.110409 2.181964 2.181836 2.827036 2.833475 4.694967 7.592705 6.877081 7.330255 9.099990 0.000000 5.849667 5.912476 3.924285 1.106190 2.195008 2.193622 3.510617 3.514136 5.172848 7.632903 7.242881 7.063424 9.167890 1.780181 0.000000 4.645126 3.950631 2.792635 2.185684 1.107492 2.829966 2.174467 3.379519 3.623130 6.213377 5.801367 5.415559 7.640039 3.096886 2.511828 0.000000 5.665370 4.734367 3.435264 2.197218 1.106790 3.510363 2.174858 3.961760 4.490878 7.596637 6.908696 6.977259 9.007221 2.502030 2.554173 1.784704 0.000000 4.631093 5.686110 3.434345 2.196909 3.510356 1.107003 3.955924 2.175140 4.557798 6.406963 6.050123 6.275235 7.933745 2.500605 2.553203 3.849840 4.362215 0.000000 3.887498 4.659974 2.796903 2.184179 2.830498 1.107704 3.379945 2.177208 3.679266 5.335985 5.187745 4.865871 6.878827 3.095778 2.507299 2.666468 3.848883 1.785121 0.000000 3.891025 2.338569 2.096449 3.514750 2.204585 3.939116 1.101497 3.423559 2.495081 5.812489 4.874096 5.405404 7.051759 3.854495 4.366495 2.490481 2.562946 4.983451 4.170668 0.000000 4.252850 3.512464 2.117381 2.841891 2.184267 3.393944 1.111586 2.812074 3.127220 6.584109 5.504308 6.455750 7.912608 2.669701 3.851137 3.091449 2.479099 4.207480 4.080072 1.791705 0.000000 3.405220 4.285808 2.116682 2.841786 3.394726 2.181325 2.808676 1.111934 3.184860 5.759890 4.848655 5.997448 7.176386 2.671379 3.849928 4.077360 4.210932 2.473166 3.090366 3.785845 2.656038 0.000000 2.226353 3.882915 2.105650 3.514924 3.943311 2.201975 3.429022 1.098937 2.620373 4.221102 3.623374 4.506393 5.683990 3.854952 4.364015 4.171447 4.988548 2.555336 2.491424 4.197642 3.791846 1.789515 0.000000 2.682228 4.512936 4.744689 6.845646 6.763612 5.560980 6.127633 4.784117 3.907097 1.109427 2.155854 2.169709 2.172341 7.494876 7.507691 6.428969 7.826627 5.986892 5.083578 6.287770 6.827167 5.577387 3.890970 0.000000 2.073153 3.569840 4.267838 6.984195 6.692667 5.930286 5.562403 4.627374 3.180238 2.194553 1.104869 3.515332 2.743456 7.358949 7.904348 6.664004 7.636516 6.465456 5.863671 5.587099 5.970863 5.058774 3.926631 2.503969 0.000000 2.115488 2.258982 3.842856 6.656945 5.991475 5.885506 4.857339 4.723263 2.478904 2.197083 1.105746 2.800609 2.810841 7.156926 7.543482 5.808518 6.834719 6.674393 5.698886 4.563782 5.445036 5.321261 4.339113 3.090025 1.810848 0.000000 4.004850 4.746576 5.431205 7.185175 6.792837 6.189448 6.470411 5.838084 4.577701 2.195053 3.512829 1.105629 2.805195 8.080640 7.629635 6.090657 7.750120 6.829948 5.378215 6.374670 7.430908 6.855287 5.268573 2.521175 4.363853 3.820942 0.000000 3.412103 3.340281 4.670800 6.817947 6.095097 6.074110 5.523712 5.495769 3.583953 2.196653 2.814823 1.106160 2.828729 7.641585 7.406723 5.456580 6.947449 6.916532 5.436168 5.179114 6.463185 6.439565 5.143696 3.098227 3.832541 2.612283 1.792063 0.000000 2.678155 3.360915 3.687070 5.451051 5.039456 4.525157 4.710555 4.159337 2.993870 2.197877 2.808391 1.104555 3.521645 6.324852 5.974882 4.416644 6.024613 5.279321 3.792389 4.709893 5.678153 5.203185 3.755843 2.514373 3.820521 3.145856 1.788686 1.786448 0.000000 4.664638 5.730394 6.749074 9.013694 8.661142 7.868221 7.971092 7.109093 5.629747 2.195691 3.483470 2.804681 1.104985 9.737547 9.638618 8.161109 9.645240 8.400232 7.275296 7.840592 8.745038 7.921383 6.318710 2.520570 3.757499 3.828153 2.599093 3.178972 3.815624 0.000000 4.111746 5.357682 6.383970 8.932492 8.611851 7.772782 7.668776 6.722145 5.209422 2.211400 2.757519 3.528503 1.106522 9.483533 9.712350 8.326042 9.589383 8.269104 7.415211 7.573892 8.257210 7.334705 5.896691 2.530601 2.525101 3.165694 3.822594 3.848636 4.381621 1.787591 0.000000 4.188472 4.659892 6.185279 8.760456 8.162743 7.811478 7.258140 6.861093 4.884301 2.199786 2.787379 2.821785 1.106923 9.412431 9.500976 7.737110 9.051094 8.503016 7.351969 6.937348 7.972265 7.593542 6.241398 3.100948 3.123470 2.632194 3.167378 2.642808 3.839910 1.785814 1.790591 0.000000 C10H19NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,4,5,6,7,8,11,10,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,12.1/rA:32OO1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6537787 0.3673612 0.3474932 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= 6786 NPrTT= 33741 LenC2= 6298 LenP2D= 20932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.34D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.561066751594 -596.511744858196 0.049321893398 -596.766182863208 -0.254438005012 -596.743384833189 0.022798030019 -596.863499330755 -0.120114497566 -596.903730068882 -0.040230738127 -596.904027657867 -0.000297588985 -596.904091507244 -0.000063849377 -596.904097608656 -0.000006101412 -596.904237219505 -0.000139610849 -596.904237561383 -0.000000341877 -596.904237543008 0.000000018375 -596.904237651820 -0.000000108812 -596.904237672506 -0.000000020686 -596.904237673222 -0.000000000716 -596.904237673386 -0.000000000164 -596.904237673392 -0.000000000006 -596.904237673 17 5.938820572682e+02 -3.097822304644e+03 1.053868241248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192961. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.03D-15 1.01D-09 XBig12= 1.38D+02 6.50D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.03D-15 1.01D-09 XBig12= 3.82D+01 2.39D+00. 96 vectors produced by pass 2 Test12= 6.03D-15 1.01D-09 XBig12= 9.19D-02 3.53D-02. 96 vectors produced by pass 3 Test12= 6.03D-15 1.01D-09 XBig12= 2.34D-05 3.82D-04. 41 vectors produced by pass 4 Test12= 6.03D-15 1.01D-09 XBig12= 1.30D-09 2.87D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.01D-09 XBig12= 6.41D-14 1.95D-08. 1 vectors produced by pass 6 Test12= 6.03D-15 1.01D-09 XBig12= 9.85D-17 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 429 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.822 -2.463 109.818 3.134 3.817 100.303 211.031 -9.575 193.169 -1.750 17.451 163.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1385.300S 2017-12-20T00:37:17.000+01:00 -18.78400 -18.72815 -14.02459 -10.02780 -9.93717 -9.92813 -9.92583 -9.90215 -9.89828 -9.89768 -9.89683 -9.88353 -9.87443 -0.98846 -0.90780 -0.85658 -0.73089 -0.71978 -0.68986 -0.63768 -0.61030 -0.59821 -0.57021 -0.53079 -0.50283 -0.48556 -0.47277 -0.42170 -0.41795 -0.40919 -0.40282 -0.38745 -0.38694 -0.38095 -0.37119 -0.35692 -0.34682 -0.34466 -0.33636 -0.32751 -0.31086 -0.30201 -0.29858 -0.29322 -0.28894 -0.28465 -0.28267 -0.26941 -0.23040 -0.21353 -0.19592 0.00755 0.05490 0.09016 0.09242 0.09512 0.10176 0.11002 0.11442 0.11963 0.12255 0.12946 0.13275 0.14411 0.14826 0.15707 0.16152 0.16585 0.16883 0.17788 0.18007 0.18621 0.19431 0.19718 0.20132 0.20165 0.20597 0.21100 0.22075 0.22306 0.22607 0.23740 0.25898 0.26304 0.27500 0.28444 0.28474 0.29318 0.30039 0.30733 0.31143 0.32341 0.33113 0.34532 0.35322 0.35666 0.36365 0.37797 0.38384 0.39267 0.41457 0.42655 0.44049 0.44514 0.46014 0.46286 0.47058 0.47594 0.48596 0.50412 0.51399 0.54311 0.56571 0.62559 0.65314 0.69984 0.74866 0.78180 0.80124 0.81435 0.83460 0.86668 0.87341 0.88239 0.88659 0.91543 0.95064 0.96034 0.97345 0.98091 1.01538 1.01647 1.02983 1.04777 1.06336 1.07012 1.09994 1.11003 1.11833 1.13255 1.13752 1.14916 1.15195 1.18499 1.20213 1.22527 1.24088 1.24849 1.31574 1.33761 1.37251 1.44475 1.48490 1.70716 1.76182 22.38081 22.47413 22.49490 22.57058 22.59907 22.60552 22.63596 22.65829 22.66212 22.66664 31.50999 41.54097 41.57048 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.323111 -0.313574 -0.137195 -0.400509 -0.372385 -0.372357 -0.391946 -0.391376 0.309301 -0.042537 -0.276392 -0.692048 -0.698252 0.190051 0.220633 0.208489 0.202029 0.201005 0.204761 0.261855 0.206326 0.201908 0.261655 0.205200 0.209080 0.235640 0.207860 0.216229 0.226643 0.218650 0.211582 0.212786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.323111 -0.313574 -0.137195 0.010175 0.038133 0.033409 0.076234 0.072187 0.309301 0.162663 0.168328 -0.041317 -0.055233 0.00000 5.11016194e-01 -9.25218796e-01 -2.02867382e-01 1.53821505e+02 -2.46283980e+00 1.09818342e+02 3.13406204e+00 3.81709512e+00 1.00302772e+02 -23.0126 -13.0715 0.0004 0.0005 0.0006 6.5464 15.4188 31.2901 54.5643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.3292 28.7906 54.3991 72.2038 97.8407 152.0251 195.9813 222.6600 231.1743 241.1099 258.9305 286.7191 350.0461 360.3449 381.2303 410.4647 417.9164 443.0126 510.4165 559.7875 610.0316 685.3100 741.4683 806.4519 812.4958 828.9175 850.7242 884.5631 908.8397 917.8977 924.5098 951.9344 953.9952 963.1588 995.2648 1022.2432 1059.6492 1088.7506 1129.4101 1133.7737 1136.3877 1156.3249 1168.5594 1186.5250 1218.4141 1249.2673 1252.8213 1256.3781 1276.0588 1294.5612 1329.9580 1338.5030 1339.7069 1345.4134 1348.4859 1352.4993 1367.4421 1376.1625 1393.3692 1409.4264 1455.8711 1457.4414 1464.4536 1468.0966 1469.5346 1471.1496 1474.9305 1481.2583 1482.1957 1489.3927 1639.7171 2946.1585 2951.6326 2966.7060 2971.0555 2978.4342 2981.1473 2985.5309 2987.9657 3003.7005 3036.5645 3046.9349 3055.2326 3062.8260 3071.4002 3075.5942 3079.5567 3082.1451 3089.8232 3115.5800 3.0697 3.5489 2.7263 3.8814 5.6188 2.8273 1.1154 1.5192 1.8751 1.9595 2.3648 2.9577 4.3049 2.5439 1.7309 1.9168 3.0891 2.9769 2.0241 4.8482 2.8722 11.7433 4.7961 1.5075 2.5912 3.1118 1.3972 2.7724 1.7144 1.3455 1.6919 1.5908 1.4487 1.6180 2.9569 2.9635 2.3814 1.3943 2.3877 2.2214 2.3057 1.2586 1.8929 1.8258 1.7818 2.3108 1.2224 1.2908 1.2499 1.3408 1.2829 1.3609 1.5604 1.4248 1.3863 1.3547 1.3489 1.2194 1.2564 2.3493 1.0869 1.0900 1.0870 1.0834 1.0490 1.0724 1.0824 1.0608 1.0847 1.0538 9.1520 1.0713 1.0705 1.0639 1.0355 1.0354 1.0839 1.0613 1.0609 1.0567 1.0959 1.1026 1.1031 1.1003 1.1016 1.1022 1.1012 1.1009 1.0928 1.0912 0.0000 0.0017 0.0048 0.0119 0.0317 0.0385 0.0252 0.0444 0.0590 0.0671 0.0934 0.1433 0.3108 0.1946 0.1482 0.1903 0.3179 0.3442 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