Gaussian 09 GINC-KIMIK2032 CBGUSER 000198695 EM64L-G09RevD.01 3-Nov-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 180.11919999999992 0 1 AuxInfo=1/0/N:10,8,9,11,13,6,7,5,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s5;s1s3s5;s11;s2s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6651.inp" -scrdir="/scratch/" chk=000198695.chk nprocshared=4 mem=7GB #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 000198695 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 12 14 6 7 12 5 14 30 11 12 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 13 26 27 14 28 29 1.2214 1.2091 1.4952 1.4877 1.404 1.4835 1.4157 1.0222 1.5544 1.5421 1.121 1.5368 1.1112 1.1165 1.5391 1.108 1.1155 1.5341 1.1062 1.1086 1.535 1.1072 1.106 1.1067 1.1073 1.535 1.1059 1.1032 1.5207 1.1064 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 14 4 4 4 11 11 12 3 3 3 8 8 16 3 3 3 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 5 5 5 13 13 26 1 1 3 11 11 11 14 14 28 2 2 4 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 7 12 12 14 30 30 11 12 15 12 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 13 26 27 26 27 27 3 5 5 14 28 29 28 29 29 4 13 13 112.8817 117.1133 122.7212 111.9916 117.4738 120.2232 105.6175 110.27 107.852 112.631 111.1568 109.1676 111.5134 107.5793 108.9627 110.9567 110.3803 107.3063 111.4177 111.0159 107.2917 110.6536 109.9955 106.2798 111.4383 109.5956 109.5718 110.2946 110.0044 105.7782 110.8315 110.1004 109.7618 109.7673 110.2085 106.0623 111.1594 109.8823 109.9077 109.8773 109.9148 105.9683 106.4927 111.2936 110.6267 110.8759 111.0795 106.5387 120.6098 120.756 118.4755 106.2075 112.3718 112.4458 109.7943 110.1404 105.9171 123.1978 127.8002 108.91 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 12 12 12 6 6 6 12 12 12 6 6 7 7 14 14 14 30 30 30 5 5 30 30 4 4 4 12 12 12 15 15 15 4 4 11 11 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 5 26 26 26 27 27 27 11 11 28 28 29 29 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 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 5 5 5 5 5 5 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 8 16 17 8 16 17 9 18 19 9 18 19 1 5 1 5 11 12 15 11 12 15 2 13 2 13 13 26 27 13 26 27 13 26 27 1 3 1 3 1 3 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 14 28 29 14 28 29 14 28 29 2 4 2 4 2 4 55.2357 -66.6458 177.3257 -95.8389 142.2797 26.2511 -56.1307 -179.9501 64.3209 93.0906 -30.7288 -146.4579 -11.6705 172.8723 -159.6879 24.8549 6.1407 -115.8079 125.0709 151.4136 29.465 -89.6562 173.9894 -9.254 29.7875 -153.4559 -0.6292 -121.5773 120.1835 119.7865 -1.1616 -119.4008 -117.3408 121.7111 3.4719 5.2324 -179.3173 -112.4709 62.9794 123.5498 -61.0 -53.4468 -175.8127 68.5358 66.4612 -55.9047 -171.5562 -174.7155 62.9186 -52.7329 55.0685 -66.5707 177.0352 179.0928 57.4536 -58.9404 -63.7803 174.5805 58.1864 53.3633 175.2119 -68.5499 175.3259 -62.8256 53.4127 -68.3688 53.4797 169.718 -53.956 -175.8075 67.953 67.8785 -53.973 -170.2125 -175.6611 62.4874 -53.7521 -4.5271 -124.5934 116.0063 116.6882 -3.3781 -122.7784 -125.0489 114.8848 -4.5155 -175.0406 8.3945 -53.3135 130.1215 62.9466 -113.6184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 34272 LenC2= 6311 LenP2D= 21453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.13D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00186 0.00480 0.00516 0.00540 0.00556 0.00883 0.01058 0.01971 0.02185 0.02207 0.02574 0.03360 0.03702 0.03979 0.04225 0.04249 0.04356 0.04864 0.04934 0.04960 0.05252 0.05346 0.05524 0.05687 0.05841 0.06075 0.06781 0.06865 0.06885 0.07910 0.07955 0.07992 0.08082 0.08197 0.08405 0.09128 0.09220 0.09412 0.10787 0.11997 0.12364 0.14212 0.15622 0.16069 0.16617 0.20576 0.22295 0.22975 0.24590 0.25018 0.25970 0.27019 0.27409 0.28041 0.28156 0.28305 0.28420 0.29039 0.30420 0.31532 0.31901 0.32128 0.32272 0.32416 0.32536 0.32747 0.32889 0.32908 0.32913 0.32944 0.32967 0.32998 0.33026 0.33066 0.33097 0.33363 0.33507 0.38608 0.42536 0.44168 0.47285 0.83521 0.98001 RFO step: Lambda=-4.08136803D-08. 1 2 0.00047430 0.00000029 0.00000043 0.00000034 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 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 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 2.40711 2.38008 2.80604 2.79664 2.61909 2.77193 2.62497 1.93151 2.96796 2.92655 2.10050 2.91855 2.09836 2.08142 2.92670 2.07858 2.09955 2.92347 2.09076 2.09231 2.92331 2.09341 2.09176 2.08963 2.09761 2.92684 2.08786 2.08309 2.91815 2.08115 2.09098 1.99821 2.07993 2.20476 2.00485 2.10755 2.14181 1.78783 1.91763 1.92165 2.01267 1.91711 1.90373 1.93731 1.89209 1.87211 1.91488 1.95193 1.89377 1.93563 1.92371 1.89758 1.92615 1.90542 1.87398 1.93459 1.90313 1.90330 1.93075 1.91775 1.87308 1.93850 1.90326 1.90173 1.91188 1.93198 1.87517 1.92806 1.93017 1.90800 1.92412 1.90775 1.86452 1.80888 1.90315 1.96348 1.92009 1.97736 1.88928 2.13246 2.09031 2.06038 1.81596 1.98867 1.95946 1.91526 1.90289 1.87984 2.20284 2.21960 1.86073 0.97448 -1.12986 3.11159 -2.14298 2.03587 -0.00587 -0.96812 -3.10648 1.12703 2.14731 0.00896 -2.04072 0.03751 -3.11408 -3.07682 0.05478 -0.28989 -2.43747 1.74861 2.60218 0.45460 -1.64250 3.12731 -0.01936 0.24071 -2.90597 0.46880 -1.57586 2.61119 2.55098 0.50633 -1.58981 -1.57295 2.66558 0.56944 0.12520 -3.00665 -1.88377 1.26757 2.23314 -0.89871 -0.94943 -3.07896 1.16401 1.14137 -0.98817 -3.02837 -3.03954 1.11411 -0.92609 0.94212 -1.16648 3.07479 3.07906 0.97046 -1.07145 -1.14835 3.02624 0.98433 0.95233 3.08737 -1.14765 3.06563 -1.08251 0.96566 -1.15257 0.98248 3.03064 -0.94909 -3.08767 1.15104 1.15442 -0.98417 -3.02864 -3.06409 1.08050 -0.96397 -0.48701 -2.57215 1.56811 1.54575 -0.53939 -2.68231 -2.62020 1.57785 -0.56507 -2.82017 0.32657 -0.68583 2.46092 1.36920 -1.76724 -0.00005 0.00004 0.00001 -0.00001 0.00007 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00003 -0.00003 -0.00008 -0.00003 -0.00010 -0.00001 -0.00006 0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00004 0.00004 -0.00002 0.00001 0.00007 0.00008 -0.00001 0.00003 0.00005 0.00011 -0.00008 -0.00010 0.00000 -0.00003 0.00009 -0.00004 -0.00007 0.00005 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00005 0.00004 -0.00001 -0.00004 -0.00001 -0.00003 0.00009 -0.00007 0.00004 -0.00001 0.00003 -0.00004 0.00000 0.00008 0.00014 0.00005 0.00062 0.00068 0.00058 -0.00012 -0.00016 -0.00017 -0.00070 -0.00074 -0.00074 0.00004 0.00000 0.00064 0.00060 -0.00010 -0.00024 -0.00017 0.00061 0.00047 0.00054 0.00041 0.00013 -0.00031 -0.00059 0.00003 0.00005 0.00002 0.00012 0.00014 0.00011 0.00000 0.00003 -0.00001 0.00005 0.00008 -0.00004 0.00000 0.00007 0.00010 0.00002 0.00003 0.00002 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 0.00008 0.00007 0.00004 0.00012 0.00011 0.00009 0.00013 0.00012 0.00010 -0.00005 -0.00006 -0.00003 -0.00006 -0.00006 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00005 0.00016 0.00013 0.00002 0.00014 0.00011 0.00007 0.00019 0.00016 -0.00039 -0.00010 -0.00047 -0.00019 -0.00051 -0.00022 -0.00011 -0.00001 -0.00001 -0.00001 0.00019 -0.00001 -0.00004 -0.00005 -0.00012 -0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00007 0.00008 0.00006 0.00034 0.00011 -0.00012 -0.00009 0.00008 0.00007 0.00009 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00005 0.00001 0.00006 -0.00008 -0.00001 -0.00003 0.00003 -0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00006 0.00001 0.00003 -0.00002 0.00003 0.00002 0.00007 0.00002 -0.00003 -0.00009 0.00007 -0.00005 0.00008 -0.00002 -0.00006 0.00007 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0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00002 0.00005 0.00006 -0.00004 -0.00005 -0.00003 0.00007 0.00007 0.00041 0.00019 -0.00013 -0.00005 0.00014 0.00017 0.00001 -0.00013 0.00002 -0.00003 0.00007 0.00000 -0.00006 0.00001 0.00003 0.00004 0.00004 -0.00006 -0.00003 -0.00003 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00004 0.00007 0.00001 -0.00005 -0.00010 0.00007 0.00000 0.00012 -0.00003 -0.00010 0.00006 -0.00012 0.00033 -0.00018 0.00002 -0.00011 0.00007 -0.00005 -0.00002 -0.00002 -0.00001 -0.00004 0.00054 0.00056 0.00052 -0.00003 -0.00001 -0.00002 -0.00064 -0.00062 -0.00063 0.00009 0.00008 0.00073 0.00072 -0.00101 -0.00111 -0.00100 0.00184 0.00174 0.00185 0.00109 0.00128 -0.00186 -0.00166 0.00029 0.00037 0.00039 0.00023 0.00031 0.00034 0.00019 0.00027 0.00030 -0.00032 -0.00031 -0.00023 -0.00022 -0.00027 -0.00026 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00006 -0.00005 -0.00004 0.00008 0.00006 0.00005 0.00011 0.00010 0.00009 0.00003 0.00001 0.00000 0.00001 -0.00005 0.00002 -0.00003 -0.00010 -0.00002 -0.00001 -0.00008 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00006 0.00003 0.00037 0.00062 0.00060 0.00038 0.00062 0.00060 0.00035 0.00060 0.00057 -0.00080 -0.00099 -0.00100 -0.00120 -0.00122 -0.00142 2.40705 2.38011 2.80605 2.79661 2.61920 2.77190 2.62484 1.93145 2.96777 2.92656 2.10056 2.91859 2.09837 2.08140 2.92673 2.07858 2.09956 2.92346 2.09076 2.09231 2.92331 2.09342 2.09176 2.08962 2.09761 2.92680 2.08784 2.08310 2.91820 2.08121 2.09094 1.99816 2.07990 2.20483 2.00492 2.10795 2.14200 1.78770 1.91758 1.92178 2.01284 1.91712 1.90360 1.93733 1.89206 1.87217 1.91488 1.95187 1.89379 1.93566 1.92376 1.89762 1.92610 1.90540 1.87395 1.93460 1.90309 1.90331 1.93075 1.91775 1.87309 1.93848 1.90327 1.90171 1.91190 1.93199 1.87519 1.92803 1.93017 1.90803 1.92408 1.90774 1.86456 1.80895 1.90316 1.96342 1.91999 1.97743 1.88928 2.13258 2.09028 2.06028 1.81601 1.98854 1.95979 1.91507 1.90291 1.87973 2.20292 2.21955 1.86071 0.97446 -1.12987 3.11154 -2.14244 2.03643 -0.00535 -0.96815 -3.10649 1.12701 2.14668 0.00834 -2.04135 0.03760 -3.11400 -3.07609 0.05550 -0.29089 -2.43858 1.74762 2.60403 0.45634 -1.64065 3.12840 -0.01808 0.23885 -2.90763 0.46909 -1.57549 2.61159 2.55121 0.50664 -1.58947 -1.57276 2.66585 0.56974 0.12488 -3.00696 -1.88400 1.26735 2.23287 -0.89897 -0.94944 -3.07896 1.16402 1.14133 -0.98819 -3.02839 -3.03960 1.11407 -0.92614 0.94219 -1.16642 3.07484 3.07917 0.97056 -1.07136 -1.14832 3.02625 0.98433 0.95234 3.08732 -1.14763 3.06561 -1.08260 0.96564 -1.15257 0.98240 3.03064 -0.94912 -3.08766 1.15103 1.15439 -0.98415 -3.02865 -3.06408 1.08056 -0.96394 -0.48664 -2.57153 1.56871 1.54612 -0.53876 -2.68171 -2.61985 1.57845 -0.56450 -2.82097 0.32558 -0.68683 2.45972 1.36798 -1.76866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.003062 0.000474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233265e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 12 14 6 7 12 5 14 30 11 12 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 13 26 27 14 28 29 1.2738 1.2595 1.4849 1.4799 1.386 1.4668 1.3891 1.0221 1.5706 1.5487 1.1115 1.5444 1.1104 1.1014 1.5487 1.0999 1.111 1.547 1.1064 1.1072 1.5469 1.1078 1.1069 1.1058 1.11 1.5488 1.1048 1.1023 1.5442 1.1013 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 14 4 4 4 11 11 12 3 3 3 8 8 16 3 3 3 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 5 5 5 13 13 26 1 1 3 11 11 11 14 14 28 2 2 4 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 7 12 12 14 30 30 11 12 15 12 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 13 26 27 26 27 27 3 5 5 14 28 29 28 29 29 4 13 13 114.489 119.1712 126.3234 114.8696 120.7536 122.7168 102.4349 109.8722 110.1024 115.3176 109.8423 109.0757 110.9999 108.409 107.2638 109.7147 111.8373 108.5052 110.9033 110.2206 108.7236 110.3604 109.1728 107.3709 110.8438 109.0411 109.051 110.6237 109.8788 107.3195 111.0678 109.0489 108.9613 109.5425 110.6946 107.4396 110.4698 110.5904 109.3203 110.244 109.3059 106.8291 103.6409 109.0424 112.499 110.0132 113.2944 108.248 122.1807 119.7659 118.0509 104.0467 113.9421 112.2691 109.7361 109.0277 107.7066 126.2135 127.1736 106.6122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 7 7 7 12 12 12 6 6 6 12 12 12 6 6 7 7 14 14 14 30 30 30 5 5 30 30 4 4 4 12 12 12 15 15 15 4 4 11 11 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 5 26 26 26 27 27 27 11 11 28 28 29 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 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 5 5 5 5 5 5 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 8 16 17 8 16 17 9 18 19 9 18 19 1 5 1 5 11 12 15 11 12 15 2 13 2 13 13 26 27 13 26 27 13 26 27 1 3 1 3 1 3 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 14 28 29 14 28 29 14 28 29 2 4 2 4 2 55.8334 -64.7363 178.2808 -122.7838 116.6466 -0.3363 -55.4693 -177.9882 64.5739 123.032 0.5131 -116.9248 2.1491 -178.4236 -176.2889 3.1384 -16.6092 -139.6567 100.1882 149.0942 26.0466 -94.1084 179.1819 -1.1095 13.7915 -166.4999 26.8601 -90.2899 149.6102 146.1606 29.0106 -91.0893 -90.1237 152.7264 32.6265 7.1733 -172.2684 -107.932 72.6264 127.9494 -51.4922 -54.3984 -176.4116 66.6931 65.3955 -56.6178 -173.5131 -174.1527 63.8341 -53.0612 53.9793 -66.8341 176.1727 176.417 55.6035 -61.3896 -65.7958 173.3908 56.3977 54.5644 176.8934 -65.7554 175.6479 -62.023 55.3282 -66.0372 56.2919 173.6431 -54.3787 -176.9107 65.9497 66.1433 -56.3887 -173.5283 -175.5597 61.9083 -55.2313 -27.9038 -147.3732 89.8462 88.5649 -30.9046 -153.6851 -150.1263 90.4043 -32.3763 -161.5838 18.7113 -39.2949 141.0002 78.4493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:10,8,9,11,13,6,7,5,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s5;s1s3s5;s11;s2s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.409655 0.000000 2.282384 5.768389 0.000000 2.704693 2.311024 3.784507 0.000000 2.407609 3.552242 2.532562 1.483506 0.000000 2.732336 6.870363 1.495198 4.948778 3.891702 0.000000 3.626129 6.505743 1.487717 4.440975 2.998130 2.485713 0.000000 3.575808 7.764966 2.506512 5.644513 4.640889 1.536781 2.939896 0.000000 4.299980 7.424904 2.500859 5.182267 3.895837 2.945051 1.539075 2.531730 0.000000 4.580264 8.350807 2.934004 6.120536 4.923975 2.537436 2.530844 1.534109 1.534977 0.000000 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6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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1.07728 0.42798 0.20408 0.38640 1.13242 0.85927 0.97176 0.82614 1.12261 1.11354 1.18212 0.26463 0.34042 0.38751 1.15928 0.83098 0.82493 0.72031 0.97009 0.94494 1.13733 0.11774 0.05593 0.35598 1.15927 0.83103 0.83233 0.73444 0.94039 1.04454 1.09545 0.09998 0.27811 0.36073 1.17434 0.81406 0.72877 0.60424 0.83530 0.87785 0.88725 0.04201 0.08292 0.13249 1.17432 0.81424 0.73069 0.64346 0.83431 0.89112 0.90521 0.09354 0.16988 0.15132 1.17432 0.81423 0.73081 0.65277 0.91628 0.79755 0.91942 0.13675 0.09491 0.16927 1.17427 0.81427 0.72466 0.60966 0.89172 0.88371 0.89374 0.12689 0.11874 0.15023 1.17428 0.81425 0.72472 0.61098 0.87491 0.90963 0.88287 0.08255 0.16856 0.13876 1.17428 0.81428 0.72363 0.61537 0.88379 0.86291 0.91847 0.13754 0.06099 0.21049 1.17426 0.81426 0.72435 0.62446 0.86784 0.91294 0.89326 0.06790 0.19223 0.16711 1.17450 0.81403 0.79087 0.24513 0.86164 0.88507 0.75891 0.07959 0.05367 0.15479 1.17421 0.81422 0.72583 0.63731 0.87545 0.90741 0.91500 0.09637 0.18426 0.19461 1.17457 0.81410 0.79675 0.23572 0.85051 0.82319 0.81620 0.07126 0.14717 0.14647 0.51191 0.24234 0.51289 0.27337 0.50256 0.23631 0.51647 0.25377 0.51080 0.27386 0.51309 0.27745 0.51177 0.26336 0.51265 0.27888 0.51334 0.27846 0.51489 0.26050 0.51378 0.29009 0.51260 0.23687 0.51645 0.25598 0.50744 0.24381 0.50833 0.23880 0.48527 0.18172 6.3360 4.2702 -1.1497 7.7267 -98.2729 -84.8469 -81.9226 -7.6248 5.4655 -0.6619 -9.9254 3.5006 6.4248 -7.6248 5.4655 -0.6619 109.1321 2.7049 -2.6999 -7.4929 25.0875 -30.4296 -7.6566 -8.0476 0.3958 1.6896 -4064.9956 -631.6698 -334.8850 -126.4725 138.8724 18.2838 13.8228 37.6551 5.7650 -675.7428 -639.3400 -157.1386 15.3999 3.4972 14.0061 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 0 180.11919999999992 AuxInfo=1/0/N:10,8,9,11,13,6,7,5,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s5;s1s3s5;s11;s2s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.732522 0.000000 2.328934 5.993236 0.000000 2.698037 2.362847 3.745386 0.000000 2.445319 3.615377 2.517530 1.466843 0.000000 2.797036 7.165577 1.484891 4.940578 3.891793 0.000000 3.714699 6.583546 1.479919 4.433421 2.996747 2.493368 0.000000 3.932095 8.252360 2.496769 5.922109 4.854909 1.544430 2.956989 0.000000 4.646666 7.748778 2.494857 5.503736 4.162569 2.952083 1.548743 2.541699 0.000000 4.937899 8.751375 2.929130 6.435067 5.165056 2.545368 2.552279 1.547035 1.546950 0.000000 3.513214 3.648908 3.274652 2.368646 1.570575 4.626404 3.399192 5.762666 4.817416 5.874681 0.000000 1.273788 4.716938 1.385964 2.468676 1.548663 2.476293 2.557535 3.577484 3.639199 4.220199 2.635399 0.000000 4.426857 2.514213 4.694300 2.353856 2.452121 6.048249 4.850619 7.163455 6.170229 7.313460 1.548816 3.804677 0.000000 3.874934 1.259483 4.830057 1.389076 2.407274 6.078286 5.341633 7.159148 6.538851 7.569857 2.438120 3.626393 1.544217 0.000000 3.198179 4.171777 2.751748 2.123183 1.111536 4.180776 2.810525 4.828353 3.685752 4.897408 2.210735 2.181520 2.952280 3.010477 0.000000 3.524148 7.695525 2.116436 5.594549 4.474852 1.110407 2.776749 2.185245 3.370288 2.832463 4.872000 3.166049 6.362041 6.587358 4.847334 0.000000 2.270065 6.937308 2.094951 4.802035 4.037507 1.101440 3.410824 2.205437 3.935789 3.514203 4.885576 2.492359 6.175638 5.970381 4.503301 1.795144 0.000000 3.950171 5.942219 2.127273 3.940189 2.499678 3.436249 1.099937 3.948918 2.189489 3.508048 2.757441 2.682412 4.073257 4.692211 2.100354 3.769955 4.215150 0.000000 4.322977 7.138142 2.116642 5.137411 3.692251 2.779381 1.111036 3.376233 2.182482 2.835913 3.675608 3.237391 5.188708 5.889365 3.679167 2.600483 3.755777 1.781565 0.000000 4.625068 9.150663 3.442527 6.853051 5.845801 2.173542 3.952900 1.106384 3.507771 2.196170 6.707506 4.471184 8.125189 8.091142 5.898573 2.486298 2.560409 4.990609 4.187721 0.000000 3.793959 8.020077 2.795114 5.673334 4.773808 2.174279 3.378529 1.107204 2.834183 2.187256 5.925902 3.565211 7.195969 6.996264 4.645419 3.092287 2.493240 4.188972 4.065674 1.783072 0.000000 4.568196 7.477013 2.795392 5.215041 4.031248 3.374996 2.178462 2.830358 1.107784 2.183281 4.963362 3.633354 6.156395 6.329333 3.371595 4.061348 4.171853 2.489514 3.091486 3.849635 2.673499 0.000000 5.648167 8.360303 3.439704 6.225274 4.843064 3.947383 2.176677 3.508780 1.106910 2.197393 5.274591 4.555222 6.579024 7.132736 4.254321 4.180073 4.978351 2.524797 2.479731 4.360599 3.855273 1.785338 0.000000 5.809125 9.596407 3.933560 7.259676 6.040296 3.509431 3.512994 2.195297 2.190802 1.105786 6.840614 5.146000 8.229616 8.435218 5.646900 3.846792 4.367060 4.351985 3.846493 2.558634 2.511297 2.501546 2.553956 0.000000 5.456276 9.259630 3.342683 7.011400 5.670505 2.830062 2.838352 2.182136 2.181874 1.110008 6.126840 4.720069 7.633766 8.049327 5.510777 2.665050 3.855660 3.845603 2.670580 2.498744 3.097897 3.095089 2.499189 1.779215 0.000000 3.344963 4.008220 3.283367 2.864670 2.195382 4.407246 3.646473 5.736141 5.166541 5.994482 1.104847 2.686739 2.188788 2.922659 3.074650 4.474180 4.564328 3.295004 3.698227 6.563793 6.029735 5.465176 5.693417 7.036251 6.113366 0.000000 4.259387 4.584074 3.388889 3.306636 2.237594 4.762892 3.030014 5.758436 4.406712 5.581948 1.102323 3.177793 2.228063 3.386296 2.439714 4.897060 5.248839 2.242711 3.151974 6.726317 6.024347 4.676773 4.653966 6.521313 5.739055 1.788442 0.000000 5.079625 2.763795 5.439066 3.215915 3.395424 6.705489 5.621324 7.934247 7.028243 8.108356 2.235194 4.573979 1.101299 2.178541 4.008614 6.885599 6.788992 4.905752 5.791644 8.840895 8.052871 7.116819 7.408494 9.074337 8.323414 2.435756 2.822331 0.000000 5.224261 2.964525 5.236925 2.951132 2.972937 6.673553 5.138825 7.636767 6.316936 7.610658 2.218569 4.469240 1.106498 2.173266 3.078094 7.027008 6.911061 4.199086 5.525389 8.657595 7.621584 6.226039 6.583690 8.450295 7.969144 3.088175 2.470204 1.782820 0.000000 2.415450 2.699499 3.979504 1.022110 2.174774 4.961630 4.898052 5.878390 5.829957 6.595102 3.294514 2.631330 3.329057 2.123440 2.759825 5.722841 4.628817 4.570679 5.670083 6.736156 5.498837 5.447709 6.662952 7.365418 7.249951 3.622532 4.239048 4.099194 3.933663 0.000000 1.7690708 0.3333993 0.3019955 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 34272 LenC2= 6265 LenP2D= 21194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.15D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.461646834424 -649.353570412160 0.108076422264 -649.675850059203 -0.322279647043 -649.713872116410 -0.038022057207 -649.792263346054 -0.078391229644 -649.795616945267 -0.003353599213 -649.796192751202 -0.000575805936 -649.796336642508 -0.000143891305 -649.796342351197 -0.000005708690 -649.796509719458 -0.000167368261 -649.796510073348 -0.000000353890 -649.796510095824 -0.000000022476 -649.796510198610 -0.000000102786 -649.796510200992 -0.000000002382 -649.796510201754 -0.000000000762 -649.796510201843 -0.000000000088 -649.796510201854 -0.000000000011 -649.796510202 17 6.470171916253e+02 -3.385764294584e+03 1.153805110863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49277898e+00 1.68004031e+00 -4.52334135e-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 8 8 7 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 -0.015757598 -0.069068218 0.007095259 -0.065256254 -0.034371250 0.009902964 0.002928833 0.002324624 0.011608693 0.008194527 0.012010675 -0.023007578 0.003327369 0.001664423 0.019780310 -0.007271852 -0.007320234 -0.010080832 -0.005153290 0.005215337 -0.008657817 0.002197835 -0.005884039 0.002832693 0.002019007 0.004616853 0.003416157 0.007670439 0.000634981 0.004334590 0.002443696 0.010345726 -0.008007042 0.017634952 0.053642255 -0.011194773 -0.003203037 0.006755688 -0.008043181 0.055143449 0.020951924 0.005720734 -0.000941116 -0.003143527 -0.007336630 0.000558173 0.000864919 0.002425383 0.000925463 0.009864487 0.001939830 0.001383679 -0.004190674 -0.001452124 -0.000192118 -0.000831734 0.004022546 0.000102679 -0.000189701 -0.001680032 -0.001692991 0.001201407 -0.000818166 -0.001910372 -0.001474802 -0.000147579 -0.000175417 0.001447601 -0.001150259 0.000197518 0.000180520 0.000059587 -0.000512607 0.000763400 -0.002127681 0.000887480 -0.000954651 0.002885776 0.000535212 0.000138825 0.000205829 -0.000483640 -0.001816835 0.002989390 -0.000560987 -0.001999611 0.001867832 -0.003039032 -0.001378370 0.002616123 0.069068218 0.014835418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.810750001031 -649.810780890938 -0.000030889907 -649.810780049263 0.000000841675 -649.810781100636 -0.000001051374 -649.810781119724 -0.000000019087 -649.810781124997 -0.000000005273 -649.810781125025 -0.000000000028 -649.810781125030 -0.000000000005 -649.810781125023 0.000000000007 -649.810781125 9 6.466452855438e+02 -3.358079502929e+03 1.140110707935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.738924 -18.723322 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85920 0.97081 0.86397 1.28195 1.03632 1.05921 0.45069 0.22773 0.40167 1.13252 0.85919 0.97478 0.84744 1.07488 1.18832 1.11542 0.26080 0.39634 0.39506 1.15920 0.83108 0.82085 0.69481 0.96894 0.95409 1.15232 0.08511 0.05454 0.39334 1.15917 0.83112 0.82512 0.72144 0.94404 1.02528 1.14167 0.07165 0.24425 0.41747 1.17434 0.81408 0.73023 0.59817 0.82470 0.87433 0.90135 0.03033 0.06648 0.13343 1.17430 0.81423 0.73162 0.63986 0.82816 0.90748 0.90414 0.06249 0.17078 0.15603 1.17431 0.81425 0.73184 0.64703 0.92578 0.78060 0.93176 0.11890 0.07776 0.18020 1.17429 0.81427 0.72440 0.61858 0.88353 0.87698 0.90061 0.10499 0.10810 0.17194 1.17429 0.81425 0.72424 0.62076 0.85950 0.90980 0.88928 0.05784 0.16997 0.15619 1.17430 0.81429 0.72334 0.62334 0.88273 0.85661 0.91608 0.15064 0.06173 0.20218 1.17430 0.81425 0.72601 0.63369 0.86365 0.90770 0.88616 0.07091 0.20607 0.14152 1.17454 0.81410 0.78866 0.24972 0.86245 0.87005 0.74952 0.08493 0.04766 0.17017 1.17425 0.81421 0.72580 0.64789 0.86878 0.89782 0.91604 0.08770 0.16083 0.22527 1.17460 0.81418 0.79193 0.24275 0.84986 0.84419 0.77293 0.05049 0.15688 0.16157 0.51549 0.24460 0.51308 0.27690 0.50690 0.22202 0.51965 0.25238 0.51228 0.27449 0.51280 0.27888 0.51195 0.27285 0.51198 0.28071 0.51278 0.28112 0.51468 0.25792 0.51266 0.29381 0.51202 0.24600 0.51582 0.26889 0.50960 0.23689 0.50867 0.25203 0.48134 0.17246 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 O O N 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 -0.284065 -0.244748 -0.114283 -0.381214 -0.147442 -0.389085 -0.382428 -0.377678 -0.376117 -0.405238 -0.424251 0.188193 -0.518595 0.140605 0.239902 0.210025 0.271078 0.227972 0.213232 0.208311 0.215194 0.207318 0.206106 0.227395 0.193538 0.241978 0.215294 0.253507 0.239299 0.346196 0.00000 2.83375081e+00 1.77860006e+00 -2.81136491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2027 4.5207 -0.7146 8.5338 -103.3608 -85.6639 -81.4945 -6.6324 3.6302 -1.3195 -13.1877 4.5092 8.6785 -6.6324 3.6302 -1.3195 156.8734 9.3847 1.0854 -7.9092 20.3167 -23.5173 -8.1243 -3.8866 4.6880 3.2683 -4576.2249 -692.2015 -268.0203 -90.5285 98.7068 37.5075 2.8668 -4.7126 2.4762 -720.8325 -670.6438 -155.3275 7.4316 -14.7847 13.9459 0 -649.8107811 5.13E-9 2.432E-5 -9.8047526,3.3524671,6.4522855,-4.9310381,2.6989296,-0.981044 C01 [X(C10H16N2O2)] 2.8337508 1.7786001 -0.2811365 @ 0.000002835 0.000046978 0.000004442 -0.000034013 -0.000023206 -0.000006596 0.000053260 0.000067977 -0.000019718 0.000020508 -0.000055858 -0.000081010 0.000002124 0.000047581 -0.000025447 -0.000004914 -0.000016975 -0.000008644 -0.000002023 -0.000008604 0.000003391 0.000000836 0.000005941 0.000001687 0.000005107 -0.000000363 0.000008787 0.000011778 0.000001299 -0.000005658 -0.000005377 -0.000013245 0.000032220 -0.000067344 -0.000108427 0.000003869 0.000045898 0.000022946 0.000012664 0.000032206 0.000008799 0.000051511 0.000011237 -0.000001827 0.000005149 -0.000001002 0.000007240 -0.000006547 0.000008015 0.000010531 -0.000011857 -0.000003037 0.000000653 0.000008482 -0.000001238 0.000006742 0.000006095 -0.000000220 0.000002983 -0.000011702 0.000001198 -0.000001135 -0.000005801 -0.000002039 -0.000006262 0.000005325 -0.000003712 0.000000834 0.000004358 -0.000005326 -0.000000479 0.000001108 -0.000002982 0.000006268 -0.000000364 -0.000011363 0.000002314 0.000006177 0.000006050 -0.000003197 0.000009151 -0.000009706 -0.000002544 -0.000004989 -0.000023645 -0.000012198 0.000001621 -0.000023114 0.000015235 0.000022296 180.11919999999992 AuxInfo=1/0/N:10,8,9,11,13,6,7,5,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s5;s1s3s5;s11;s2s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000198695 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:10,8,9,11,13,6,7,5,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s5;s1s3s5;s11;s2s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28687.inp" -scrdir="/scratch/" chk=000198695-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198695 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000128 0.000032 0.020884 0.007472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.368687e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 921.5127251324 172 400 172 53 53 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 30 30 30 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 0 180.11919999999992 AuxInfo=1/0/N:10,8,9,11,13,6,7,5,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s5;s1s3s5;s11;s2s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.732522 0.000000 2.328935 5.993236 0.000000 2.698037 2.362847 3.745386 0.000000 2.445319 3.615377 2.517530 1.466843 0.000000 2.797036 7.165576 1.484891 4.940578 3.891793 0.000000 3.714699 6.583547 1.479919 4.433421 2.996747 2.493367 0.000000 3.932095 8.252360 2.496769 5.922109 4.854909 1.544429 2.956989 0.000000 4.646666 7.748778 2.494857 5.503736 4.162569 2.952083 1.548743 2.541699 0.000000 4.937898 8.751375 2.929130 6.435067 5.165056 2.545368 2.552278 1.547036 1.546949 0.000000 3.513214 3.648908 3.274652 2.368645 1.570575 4.626404 3.399192 5.762666 4.817416 5.874680 0.000000 1.273788 4.716939 1.385964 2.468676 1.548663 2.476292 2.557535 3.577483 3.639199 4.220199 2.635399 0.000000 4.426857 2.514213 4.694300 2.353855 2.452121 6.048249 4.850619 7.163455 6.170229 7.313460 1.548816 3.804677 0.000000 3.874935 1.259483 4.830056 1.389076 2.407274 6.078286 5.341633 7.159147 6.538851 7.569857 2.438120 3.626393 1.544217 0.000000 3.198180 4.171777 2.751748 2.123183 1.111536 4.180775 2.810526 4.828353 3.685752 4.897407 2.210734 2.181520 2.952280 3.010477 0.000000 3.524149 7.695525 2.116436 5.594550 4.474853 1.110408 2.776749 2.185245 3.370288 2.832463 4.872000 3.166049 6.362041 6.587358 4.847334 0.000000 2.270065 6.937309 2.094951 4.802035 4.037507 1.101439 3.410824 2.205436 3.935789 3.514203 4.885576 2.492358 6.175638 5.970381 4.503301 1.795144 0.000000 3.950171 5.942219 2.127272 3.940188 2.499677 3.436248 1.099937 3.948918 2.189489 3.508047 2.757441 2.682412 4.073258 4.692210 2.100353 3.769955 4.215149 0.000000 4.322977 7.138142 2.116642 5.137410 3.692251 2.779381 1.111035 3.376234 2.182483 2.835913 3.675608 3.237391 5.188707 5.889365 3.679166 2.600484 3.755777 1.781564 0.000000 4.625068 9.150663 3.442527 6.853051 5.845801 2.173542 3.952900 1.106385 3.507771 2.196171 6.707507 4.471184 8.125189 8.091143 5.898574 2.486298 2.560409 4.990609 4.187722 0.000000 3.793959 8.020077 2.795114 5.673334 4.773808 2.174278 3.378529 1.107204 2.834183 2.187256 5.925902 3.565210 7.195970 6.996264 4.645419 3.092288 2.493240 4.188972 4.065674 1.783072 0.000000 4.568196 7.477013 2.795392 5.215041 4.031248 3.374996 2.178462 2.830359 1.107784 2.183281 4.963361 3.633354 6.156395 6.329332 3.371594 4.061348 4.171852 2.489514 3.091486 3.849636 2.673499 0.000000 5.648167 8.360303 3.439704 6.225273 4.843065 3.947383 2.176677 3.508781 1.106911 2.197393 5.274591 4.555222 6.579025 7.132736 4.254320 4.180074 4.978350 2.524797 2.479731 4.360600 3.855274 1.785339 0.000000 5.809125 9.596407 3.933560 7.259675 6.040296 3.509430 3.512994 2.195297 2.190801 1.105786 6.840614 5.146000 8.229616 8.435218 5.646899 3.846792 4.367059 4.351985 3.846493 2.558635 2.511297 2.501546 2.553955 0.000000 5.456276 9.259630 3.342683 7.011399 5.670505 2.830062 2.838352 2.182137 2.181874 1.110008 6.126840 4.720069 7.633767 8.049327 5.510777 2.665050 3.855659 3.845604 2.670581 2.498745 3.097898 3.095089 2.499190 1.779215 0.000000 3.344963 4.008220 3.283367 2.864670 2.195382 4.407245 3.646473 5.736140 5.166542 5.994482 1.104848 2.686739 2.188788 2.922659 3.074650 4.474180 4.564328 3.295004 3.698226 6.563793 6.029735 5.465176 5.693418 7.036251 6.113366 0.000000 4.259388 4.584074 3.388889 3.306636 2.237594 4.762891 3.030014 5.758436 4.406713 5.581948 1.102323 3.177794 2.228063 3.386296 2.439714 4.897060 5.248839 2.242711 3.151973 6.726318 6.024348 4.676773 4.653966 6.521313 5.739055 1.788442 0.000000 5.079625 2.763795 5.439065 3.215915 3.395423 6.705489 5.621324 7.934246 7.028244 8.108355 2.235194 4.573979 1.101299 2.178541 4.008614 6.885599 6.788992 4.905751 5.791643 8.840896 8.052871 7.116819 7.408494 9.074336 8.323414 2.435756 2.822331 0.000000 5.224262 2.964526 5.236925 2.951132 2.972937 6.673553 5.138826 7.636767 6.316936 7.610658 2.218569 4.469240 1.106498 2.173265 3.078094 7.027008 6.911061 4.199086 5.525389 8.657596 7.621584 6.226039 6.583691 8.450295 7.969144 3.088175 2.470205 1.782820 0.000000 2.415450 2.699499 3.979504 1.022110 2.174773 4.961629 4.898052 5.878389 5.829957 6.595102 3.294513 2.631330 3.329056 2.123439 2.759825 5.722842 4.628817 4.570679 5.670083 6.736156 5.498837 5.447708 6.662952 7.365418 7.249951 3.622531 4.239047 4.099193 3.933662 0.000000 C10H16N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:10,8,9,11,13,6,7,5,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s5;s1s3s5;s11;s2s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7690708 0.3333993 0.3019955 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= 34272 LenC2= 6265 LenP2D= 21194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.15D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.469623690396 -649.265596856995 0.204026833401 -649.685397217002 -0.419800360007 -649.737084561296 -0.051687344294 -649.799321730718 -0.062237169421 -649.809357444181 -0.010035713464 -649.810573089208 -0.001215645027 -649.810753612049 -0.000180522841 -649.810765641144 -0.000012029095 -649.810802898873 -0.000037257729 -649.810802559895 0.000000338978 -649.810803173545 -0.000000613651 -649.810803221339 -0.000000047793 -649.810803268307 -0.000000046968 -649.810803269663 -0.000000001357 -649.810803269771 -0.000000000108 -649.810803269799 -0.000000000028 -649.810803269812 -0.000000000013 -649.810803270 18 6.466451992068e+02 -3.358079363864e+03 1.140110636255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282477. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 1.94D+02 6.43D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 8.40D+01 2.53D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 2.19D-01 5.82D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 1.78D-04 1.23D-03. 53 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 1.26D-08 8.85D-06. 3 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 6.00D-13 7.28D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 2.18D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 418 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.226 -5.507 115.087 0.487 -2.523 90.536 251.032 -27.808 211.131 4.228 -6.881 152.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1498.700S Fri Nov 3 09:35:05 2017 -18.73893 -18.72332 -14.04330 -14.01616 -10.00685 -9.99181 -9.96330 -9.95423 -9.93654 -9.92178 -9.91626 -9.91118 -9.90897 -9.90882 -0.95508 -0.93518 -0.86861 -0.85522 -0.74133 -0.71667 -0.70746 -0.67403 -0.62589 -0.58715 -0.56509 -0.54363 -0.53285 -0.50261 -0.47523 -0.45991 -0.43363 -0.42120 -0.41709 -0.40197 -0.39201 -0.38728 -0.38537 -0.37608 -0.36345 -0.36137 -0.34730 -0.34170 -0.33044 -0.32803 -0.32053 -0.30516 -0.30039 -0.29626 -0.29341 -0.21644 -0.21129 -0.20772 -0.19135 -0.03386 -0.01259 0.05809 0.06802 0.07390 0.07728 0.08382 0.08689 0.09693 0.10387 0.10933 0.11393 0.11645 0.13266 0.14038 0.14997 0.15351 0.16081 0.16777 0.16916 0.18007 0.18154 0.18743 0.18939 0.19950 0.20481 0.20892 0.21966 0.22750 0.23960 0.25206 0.25807 0.27098 0.27806 0.28042 0.29447 0.29693 0.30780 0.31311 0.32593 0.33388 0.34008 0.34998 0.36484 0.37590 0.38498 0.39076 0.39949 0.40645 0.41011 0.42364 0.43867 0.45034 0.45496 0.45843 0.48179 0.48382 0.50855 0.51966 0.53043 0.53925 0.58166 0.61356 0.63206 0.67133 0.68733 0.70648 0.72724 0.77069 0.78751 0.80140 0.82413 0.83363 0.84538 0.85017 0.87939 0.90242 0.91139 0.92677 0.94239 0.95748 0.97249 0.99414 1.00541 1.01177 1.02911 1.07571 1.08758 1.08972 1.11919 1.12521 1.13446 1.15278 1.17269 1.18125 1.19773 1.25777 1.28197 1.32044 1.37009 1.43770 1.48308 1.51439 1.67387 1.68771 22.38285 22.44929 22.46863 22.55727 22.56166 22.58433 22.61614 22.64704 22.64788 22.65107 31.50049 31.50756 41.55074 41.56663 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 O O N 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 -0.284073 -0.244741 -0.114262 -0.381232 -0.147493 -0.389076 -0.382477 -0.377674 -0.376129 -0.405250 -0.424250 0.188199 -0.518609 0.140595 0.239933 0.210030 0.271061 0.228013 0.213243 0.208312 0.215197 0.207324 0.206111 0.227397 0.193544 0.241988 0.215305 0.253510 0.239303 0.346199 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 O O N N C C C C C C C C C C -0.284073 -0.244741 -0.114262 -0.035033 0.092440 0.092015 0.058779 0.045835 0.037307 0.015691 0.033043 0.188199 -0.025796 0.140595 0.00000 2.79234551e+00 -1.85007842e+00 2.28320856e-01 1.65226115e+02 -5.50703740e+00 1.15087323e+02 4.86501453e-01 -2.52343685e+00 9.05362979e+01 -12.1743 -2.0049 -0.0002 0.0005 0.0005 16.2604 35.5728 61.0732 69.7203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3297 61.0507 69.6798 85.4102 138.3369 159.5840 184.3390 242.0964 282.7779 300.2739 361.9766 392.0244 418.4203 443.9443 449.7464 491.6894 516.5711 577.4924 601.4051 637.3734 657.9721 680.0171 784.0018 802.0286 817.8972 834.6745 847.9198 868.6356 903.4298 917.7743 948.1826 962.8234 996.9020 1017.6250 1042.2675 1050.6129 1089.4615 1111.3833 1123.6646 1134.3528 1141.9265 1155.8150 1196.1111 1227.4442 1239.7488 1249.4628 1256.8736 1271.0628 1275.7795 1291.8648 1299.4312 1329.2616 1333.6393 1339.5955 1345.1692 1349.4170 1357.4649 1379.4065 1423.9480 1454.9190 1457.4201 1463.9344 1466.6440 1469.4402 1471.4426 1478.7071 1579.6685 1670.3241 2934.7499 2955.0481 2963.4137 2971.8854 2985.7924 2990.8781 3011.1709 3018.1563 3041.0160 3048.7127 3058.1314 3083.9736 3091.2527 3099.3014 3100.7086 3560.6148 4.2545 4.7912 3.4027 5.2702 2.9624 2.9679 2.7934 2.6044 2.9509 2.9946 4.4696 1.8250 3.4196 3.1298 3.4336 1.7487 2.1252 2.3211 2.6261 2.9406 6.2164 3.6898 4.3500 1.5153 2.2274 2.7560 1.4781 2.7878 2.5821 2.3984 1.3299 2.7287 2.2375 2.3407 2.0715 2.1183 1.4290 2.4572 2.2269 1.5779 2.1423 1.2859 1.4151 1.6739 2.1292 1.9342 1.2754 1.3925 1.2020 1.5140 1.3391 1.2974 1.4703 1.3503 1.4762 1.4687 1.3803 1.9065 3.0371 1.0835 1.0901 1.0877 1.0935 1.0936 1.0889 1.1013 7.9168 9.0763 1.0832 1.0713 1.0692 1.0643 1.0609 1.0611 1.0647 1.0625 1.0963 1.1024 1.1031 1.1016 1.0940 1.0958 1.0953 1.0781 0.0031 0.0105 0.0097 0.0227 0.0334 0.0445 0.0559 0.0899 0.1390 0.1591 0.3451 0.1652 0.3527 0.3634 0.4092 0.2491 0.3341 0.4561 0.5596 0.7038 1.5856 1.0053 1.5753 0.5743 0.8779 1.1312 0.6261 1.2393 1.2417 1.1902 0.7044 1.4904 1.3102 1.4281 1.3259 1.3776 0.9994 1.7882 1.6566 1.1963 1.6459 1.0122 1.1928 1.4859 1.9281 1.7791 1.1871 1.3255 1.1527 1.4887 1.3322 1.3507 1.5408 1.4276 1.5738 1.5758 1.4986 2.1373 3.6282 1.3513 1.3642 1.3734 1.3858 1.3912 1.3891 1.4188 11.6394 14.9198 5.4967 5.5117 5.5321 5.5384 5.5726 5.5925 5.6880 5.7024 5.9731 6.0369 6.0782 6.1729 6.1596 6.2016 6.2047 8.0531 0.5981 0.6921 0.1964 1.2801 1.1668 0.4940 3.6628 0.2291 9.2963 2.6995 22.9257 4.3014 2.9365 6.3757 13.8337 23.9159 7.3756 45.6996 8.9464 32.8853 24.7312 17.2333 3.8759 0.3761 4.7286 2.4967 17.8514 2.5366 5.9885 3.1811 6.1011 3.1426 19.5190 20.4228 4.4483 0.5402 1.3516 27.2577 1.2005 36.3861 5.7024 0.8585 42.9319 70.4911 60.7818 110.1656 9.3047 3.3200 18.7218 8.5673 6.7262 4.7114 15.6746 2.7259 6.1974 2.2222 12.7466 47.6545 79.6680 8.2438 9.2397 13.4793 25.8059 3.7549 9.3734 6.5862 296.5354 497.0187 56.2882 28.9354 44.2280 41.1399 27.7360 30.2841 22.3317 20.1871 52.8667 35.1624 75.1029 18.5697 6.4458 19.5263 27.1441 56.9304 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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