Gaussian 09 GINC-KIMIK2107 CBGUSER 000153419 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:5,6,7,12,10,13,11,8,9,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27O1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s4;s4;s4;s2;s8;s9;s3s9;s10;s3s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14020.inp" -scrdir="/scratch/" chk=000153419.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153419 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 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 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 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 2 4 8 11 13 5 6 7 14 15 16 17 18 19 20 21 22 9 23 10 11 12 24 25 13 26 27 1.2762 1.4698 1.317 1.3519 1.352 1.5234 1.5226 1.5231 1.0968 1.0967 1.0968 1.095 1.0966 1.0963 1.0965 1.0965 1.0946 1.4691 1.1008 1.382 1.3771 1.3905 1.0862 1.0837 1.3855 1.084 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 11 2 2 2 5 5 6 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 2 2 9 8 8 10 9 9 12 3 3 9 10 10 13 3 3 12 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 8 8 13 5 6 7 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 11 11 12 24 24 9 25 25 13 26 26 12 27 27 117.6228 122.4558 119.8948 116.3596 106.9416 106.303 106.5653 112.2068 112.0351 112.2999 112.389 110.1139 112.3698 106.6351 108.3403 106.6733 113.3139 111.4342 110.3204 107.4142 106.6441 107.42 111.5303 110.1743 113.6135 107.3248 107.5934 106.2774 125.8214 118.3517 115.8089 120.4476 120.4656 119.0868 119.1417 121.2361 119.6222 123.4548 113.1452 123.3398 117.9126 121.0068 121.0806 124.0446 115.1712 120.7842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 8 8 8 1 1 4 4 13 13 11 11 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 2 2 23 23 8 8 11 11 8 8 10 10 9 9 24 24 10 10 26 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 4 4 4 4 4 4 8 8 8 8 11 11 13 13 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 6 7 5 6 7 9 23 9 23 9 25 12 27 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 12 24 12 24 3 25 3 25 13 26 13 26 3 27 3 27 -0.0042 120.045 -119.9901 178.1684 -61.7825 58.1825 -2.1331 176.2527 179.7858 -1.8283 0.0057 -177.2519 -0.0115 -179.9904 61.1608 179.8846 -61.3559 -55.0271 63.6967 -177.5438 177.5726 -63.7036 55.0559 66.2729 -55.0115 -174.2431 -177.1548 61.5609 -57.6708 -49.896 -171.1803 69.588 52.8877 171.9659 -68.9219 -63.751 55.3272 174.4394 168.8985 -72.0232 47.0889 147.8746 -32.1287 -30.5475 149.4492 -179.9989 -0.0866 0.0044 179.9167 -179.9992 -3.0179 -0.0025 176.9789 -0.0096 179.9756 -179.9233 0.0618 0.0137 179.9914 -179.9714 0.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5292 LenP2D= 18158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.33D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00451 0.00462 0.00751 0.00847 0.01880 0.01945 0.01976 0.02252 0.02273 0.02286 0.02305 0.02361 0.02501 0.02589 0.03133 0.04960 0.05448 0.05489 0.05544 0.05779 0.05785 0.05804 0.05878 0.06296 0.15075 0.15589 0.15737 0.15931 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16027 0.16092 0.16199 0.16747 0.22006 0.23152 0.23420 0.23807 0.25767 0.26737 0.30059 0.30271 0.30537 0.31851 0.33677 0.33992 0.34053 0.34058 0.34068 0.34084 0.34106 0.34151 0.34266 0.34428 0.35258 0.35383 0.35498 0.35584 0.37019 0.42950 0.45735 0.47606 0.47816 0.51092 0.53381 0.54393 0.66827 0.72820 RFO step: Lambda=-2.42705981D-07. 1 2 3 0.00182186 0.00000175 0.00000000 0.00000120 0.00000005 0.00000005 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 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 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 2.50665 2.96273 2.54238 2.57831 2.58088 2.90940 2.92569 2.92576 2.08137 2.08802 2.08181 2.08617 2.08636 2.08784 2.08641 2.08775 2.08630 2.74344 2.06607 2.70305 2.71368 2.65590 2.07351 2.06154 2.67649 2.06855 2.07132 2.04215 2.16187 2.07916 2.06393 1.87680 1.88993 1.89366 1.92558 1.92525 1.95047 1.94255 1.89508 1.94313 1.90343 1.87623 1.90279 1.96220 1.93107 1.90729 1.89117 1.88125 1.88884 1.93214 1.90582 1.96451 1.88834 1.89150 1.87934 2.21087 2.01683 2.05548 2.05494 2.18847 2.03978 2.09458 2.08940 2.09921 2.15146 2.04263 2.08910 2.06982 2.11370 2.09967 2.14681 2.02463 2.11175 -0.01540 2.06529 -2.09773 3.12999 -1.07251 1.04766 0.00376 -3.13944 3.14128 -0.00192 0.00032 3.14095 0.00061 -3.14083 1.04467 3.13999 -1.04831 -1.01306 1.08226 -3.10604 3.10671 -1.08116 1.01373 1.11795 -0.99914 -3.07720 -3.11559 1.05050 -1.02756 -0.96680 -3.08390 1.12122 0.97886 3.05604 -1.14103 -1.07280 1.00438 3.09050 3.06141 -1.14459 0.94153 3.13957 -0.00096 -0.00038 -3.14091 -3.13991 0.00099 0.00071 -3.14157 3.13957 -0.00103 -0.00097 -3.14157 0.00012 3.14142 -3.14077 0.00052 -0.00083 3.14060 3.14106 -0.00069 0.00016 -0.00003 0.00000 0.00001 0.00000 0.00007 0.00008 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00008 0.00002 0.00010 0.00003 -0.00002 0.00000 0.00002 0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00004 -0.00009 0.00000 0.00009 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00008 -0.00002 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00000 0.00004 -0.00003 -0.00008 0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00008 0.00000 0.00008 0.00008 -0.00008 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00014 -0.00012 -0.00017 -0.00055 -0.00052 -0.00057 -0.00034 -0.00042 0.00009 0.00002 -0.00003 -0.00004 -0.00010 -0.00015 -0.00019 -0.00016 -0.00014 -0.00019 -0.00016 -0.00014 -0.00024 -0.00021 -0.00019 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00002 0.00011 0.00009 0.00009 -0.00031 -0.00033 -0.00032 -0.00034 -0.00035 -0.00034 -0.00039 -0.00040 -0.00039 -0.00024 -0.00021 -0.00016 -0.00014 -0.00013 -0.00016 -0.00015 -0.00018 0.00013 0.00014 0.00015 0.00016 0.00003 -0.00010 0.00007 -0.00006 0.00010 0.00015 0.00023 0.00027 0.00012 -0.00022 0.00005 0.00020 -0.00001 0.00016 0.00026 0.00015 0.00006 0.00000 -0.00001 0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00005 -0.00022 -0.00001 0.00023 0.00009 -0.00004 0.00003 0.00002 0.00013 0.00002 0.00003 -0.00006 0.00000 0.00007 0.00001 -0.00019 0.00046 -0.00009 -0.00011 0.00001 -0.00007 0.00010 -0.00008 -0.00007 -0.00002 -0.00005 0.00012 0.00016 0.00005 -0.00020 -0.00002 -0.00002 0.00002 0.00004 -0.00012 -0.00012 0.00013 -0.00011 0.00019 -0.00017 -0.00002 0.00019 -0.00019 0.00023 -0.00004 0.00005 -0.00001 -0.00003 -0.00003 0.00013 -0.00010 -0.00002 0.00002 0.00000 0.00004 0.00003 -0.00006 0.00198 0.00198 0.00212 0.00053 0.00054 0.00067 0.00016 -0.00006 0.00171 0.00149 0.00035 0.00067 0.00003 -0.00011 0.00155 0.00153 0.00158 0.00117 0.00116 0.00121 0.00134 0.00132 0.00137 0.00103 0.00091 0.00097 0.00101 0.00088 0.00095 0.00089 0.00077 0.00083 0.00220 0.00231 0.00239 0.00247 0.00259 0.00267 0.00266 0.00278 0.00286 0.00092 0.00094 0.00115 0.00116 0.00041 0.00064 0.00040 0.00063 -0.00057 -0.00090 -0.00056 -0.00089 -0.00006 0.00054 -0.00029 0.00030 -0.00017 -0.00002 -0.00076 -0.00061 0.00015 -0.00014 0.00004 0.00015 -0.00001 0.00018 0.00026 0.00014 0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00005 -0.00022 0.00001 0.00023 0.00009 -0.00004 0.00002 0.00003 0.00011 0.00002 0.00002 0.00000 -0.00005 0.00005 0.00001 -0.00015 0.00043 -0.00017 -0.00010 0.00005 -0.00006 0.00008 -0.00009 -0.00008 0.00002 -0.00007 0.00014 0.00015 0.00004 -0.00021 0.00001 -0.00003 0.00003 0.00003 -0.00013 -0.00015 0.00013 -0.00009 0.00021 -0.00025 -0.00002 0.00027 -0.00011 0.00015 -0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00014 -0.00012 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00005 0.00183 0.00187 0.00195 -0.00002 0.00002 0.00010 -0.00019 -0.00048 0.00180 0.00151 0.00033 0.00063 -0.00007 -0.00026 0.00136 0.00137 0.00144 0.00098 0.00100 0.00107 0.00110 0.00111 0.00118 0.00103 0.00089 0.00095 0.00105 0.00091 0.00097 0.00100 0.00086 0.00092 0.00189 0.00199 0.00208 0.00214 0.00224 0.00233 0.00227 0.00237 0.00246 0.00069 0.00072 0.00099 0.00102 0.00028 0.00048 0.00025 0.00045 -0.00045 -0.00076 -0.00042 -0.00073 -0.00003 0.00044 -0.00023 0.00024 -0.00007 0.00012 -0.00053 -0.00034 2.50680 2.96259 2.54242 2.57846 2.58088 2.90958 2.92595 2.92590 2.08143 2.08801 2.08180 2.08619 2.08638 2.08781 2.08643 2.08772 2.08635 2.74321 2.06607 2.70328 2.71377 2.65586 2.07353 2.06157 2.67660 2.06856 2.07134 2.04216 2.16182 2.07921 2.06394 1.87665 1.89036 1.89349 1.92549 1.92530 1.95041 1.94263 1.89499 1.94306 1.90344 1.87617 1.90293 1.96235 1.93111 1.90709 1.89117 1.88122 1.88887 1.93217 1.90569 1.96436 1.88848 1.89141 1.87956 2.21062 2.01681 2.05575 2.05483 2.18862 2.03974 2.09461 2.08937 2.09920 2.15144 2.04277 2.08898 2.06980 2.11372 2.09966 2.14684 2.02465 2.11170 -0.01356 2.06716 -2.09579 3.12997 -1.07249 1.04775 0.00358 -3.13992 -3.14010 -0.00041 0.00065 3.14158 0.00054 -3.14109 1.04603 3.14136 -1.04687 -1.01208 1.08325 -3.10497 3.10780 -1.08005 1.01491 1.11899 -0.99825 -3.07625 -3.11454 1.05141 -1.02659 -0.96581 -3.08304 1.12215 0.98075 3.05803 -1.13895 -1.07066 1.00663 3.09283 3.06368 -1.14222 0.94399 3.14026 -0.00023 0.00061 -3.13989 -3.13962 0.00147 0.00097 -3.14112 3.13912 -0.00179 -0.00138 3.14089 0.00010 -3.14133 -3.14100 0.00076 -0.00090 3.14073 3.14053 -0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000029 0.006918 0.001822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.393206e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 2 4 8 11 13 5 6 7 14 15 16 17 18 19 20 21 22 9 23 10 11 12 24 25 13 26 27 1.3265 1.5678 1.3454 1.3644 1.3657 1.5396 1.5482 1.5482 1.1014 1.1049 1.1016 1.104 1.1041 1.1048 1.1041 1.1048 1.104 1.4518 1.0933 1.4304 1.436 1.4054 1.0973 1.0909 1.4163 1.0946 1.0961 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 1 1 4 11 2 2 2 5 5 6 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 2 2 9 8 8 10 9 9 12 3 3 9 10 10 13 3 3 12 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 8 8 13 5 6 7 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 11 11 12 24 24 9 25 25 13 26 26 12 27 27 117.0068 123.8658 119.127 118.2545 107.5329 108.2848 108.4988 110.3278 110.3088 111.7539 111.3001 108.5798 111.3334 109.0583 107.5003 109.0219 112.4258 110.6421 109.2799 108.3559 107.7874 108.2226 110.7036 109.1954 112.5579 108.1941 108.375 107.6785 126.6738 115.5557 117.7704 117.7394 125.3899 116.8707 120.0106 119.7136 120.2758 123.2694 117.0338 119.6968 118.5917 121.1059 120.3024 123.003 116.0029 120.9941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 1 1 1 8 8 8 1 1 4 4 13 13 11 11 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 2 2 23 23 8 8 11 11 8 8 10 10 9 9 24 24 10 10 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 4 4 4 4 4 4 8 8 8 8 11 11 13 13 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 6 7 5 6 7 9 23 9 23 9 25 12 27 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 12 24 12 24 3 25 3 25 13 26 13 26 3 27 3 -0.8821 118.3324 -120.1913 179.3355 -61.4501 60.0263 0.2155 -179.8768 -180.0179 -0.1103 0.0185 179.963 0.0348 -179.9565 59.8552 179.908 -60.0636 -58.0441 62.0087 -177.963 178.0012 -61.9459 58.0824 64.054 -57.2464 -176.3108 -178.5101 60.1895 -58.8749 -55.3938 -176.6942 64.2414 56.0846 175.0984 -65.376 -61.4669 57.547 177.0726 175.406 -65.5801 53.9455 179.8842 -0.0548 -0.0216 -179.9606 -179.9035 0.0568 0.0407 -179.9989 179.884 -0.0591 -0.0555 180.0014 0.0071 -180.0102 -179.9531 0.0297 -0.0475 179.9434 179.9696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:5,6,7,12,10,13,11,8,9,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27O1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s4;s4;s4;s2;s8;s9;s3s9;s10;s3s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.276238 0.000000 4.059497 4.340042 0.000000 2.351267 1.469781 5.790246 0.000000 2.526604 2.405384 6.504062 1.523388 0.000000 3.356138 2.394770 6.194517 1.522582 2.528293 0.000000 3.359884 2.399262 6.467505 1.523066 2.526146 2.529405 0.000000 2.273175 1.317011 3.735432 2.413366 3.654966 2.895217 2.869332 0.000000 2.864299 2.481430 2.403513 3.813490 4.880243 4.257776 4.242408 1.469095 0.000000 4.133546 3.655057 2.795365 4.846859 6.030381 5.266195 4.923142 2.475011 1.381957 0.000000 2.844439 3.005826 1.351921 4.445312 5.205945 4.865283 5.187558 2.471085 1.377127 2.378369 0.000000 5.068284 4.830594 2.417542 6.126971 7.210106 6.538271 6.273813 3.743689 2.390572 1.390501 2.728581 0.000000 4.984813 5.051193 1.351955 6.468848 7.358441 6.878775 6.888086 4.180783 2.712093 2.378369 2.297503 1.385456 0.000000 2.491148 2.691455 6.334999 2.190074 1.096774 2.776692 3.492193 3.957853 5.027536 6.304142 5.083946 7.382387 7.340971 0.000000 3.621191 3.369944 7.567244 2.161598 1.096694 2.809197 2.806425 4.528316 5.846555 6.939989 6.252870 8.175077 8.393931 1.759071 0.000000 2.493799 2.692758 6.521832 2.189843 1.096780 3.493452 2.773591 3.942422 5.016017 6.103483 5.301148 7.216577 7.344644 1.778444 1.759512 0.000000 3.883883 2.733063 6.069689 2.199313 3.499016 1.095008 2.755334 2.709743 3.998410 4.799200 4.799195 6.087695 6.578585 3.812143 3.802033 4.360761 0.000000 3.289145 2.614764 5.905240 2.177384 2.811633 1.096575 3.482320 3.159832 4.307541 5.455723 4.623824 6.603838 6.740162 2.614762 3.214082 3.809742 1.766420 0.000000 4.242622 3.360960 7.287096 2.163185 2.764229 1.096272 2.861563 3.936438 5.332788 6.293007 5.955255 7.592238 7.970197 3.073443 2.598008 3.789331 1.757419 1.767504 0.000000 3.286171 2.605332 6.355879 2.178946 2.827619 3.480070 1.096493 3.089216 4.248242 4.839825 5.159682 6.112391 6.722103 3.821835 3.237729 2.632988 3.734625 4.315962 3.886736 0.000000 4.232597 3.361447 7.541960 2.161966 2.741235 2.879973 1.096542 3.923326 5.324868 5.990892 6.245966 7.351542 7.982231 3.771159 2.573575 3.039090 3.202254 3.893304 2.783249 1.766576 0.000000 3.916252 2.764315 6.388084 2.203076 3.497955 2.741240 1.094619 2.717085 4.022075 4.462499 5.163418 5.845794 6.630928 4.362716 3.787315 3.818563 2.512698 3.739147 3.144753 1.768065 1.753127 0.000000 3.248726 2.079248 4.547873 2.590635 4.056482 2.749705 2.664618 1.100817 2.185911 2.717224 3.379578 4.081597 4.778306 4.503647 4.737909 4.465343 2.201183 3.260526 3.677208 3.105542 3.626726 2.122201 0.000000 4.648174 3.939015 3.881484 4.888903 6.195628 5.283751 4.658588 2.710791 2.155523 1.086151 3.373802 2.146213 3.367145 6.627461 6.998104 6.286455 4.687553 5.665917 6.220515 4.595435 5.661507 4.010464 2.545869 0.000000 2.380845 2.829879 2.038125 4.192284 4.708143 4.568998 5.202063 2.742051 2.170592 3.384627 1.083737 3.809154 3.244645 4.387899 5.761724 4.856615 4.711607 4.141875 5.620469 5.243286 6.190184 5.360395 3.739967 4.306780 0.000000 6.075813 5.771467 3.390795 6.998458 8.138797 7.397364 6.981694 4.630382 3.381940 2.159073 3.812295 1.084029 2.155290 8.378856 9.070697 8.121451 6.858124 7.535594 8.420346 6.785655 8.032126 6.450246 4.803818 2.485835 4.892027 0.000000 5.952636 6.105456 2.062279 7.536053 8.377958 7.937910 7.960873 5.264586 3.796410 3.374397 3.261430 2.153053 1.085059 8.316008 9.427579 8.328971 7.635060 7.753243 9.031577 7.759180 9.056247 7.701924 5.851623 4.281801 4.094578 2.500422 0.000000 2.0613962 0.4182421 0.3828906 -9.92583 -9.92411 -9.92189 -9.91883 -9.91080 -9.90191 -9.90142 -9.88752 -1.04039 -0.87103 -0.81740 -0.76475 -0.73441 -0.69979 -0.64900 -0.63591 -0.61108 -0.57871 -0.56218 -0.50822 -0.47249 -0.46206 -0.44737 -0.43872 -0.43348 -0.40282 -0.39409 -0.38618 -0.37912 -0.35947 -0.35839 -0.35506 -0.34838 -0.34189 -0.33525 -0.31925 -0.31389 -0.31186 -0.26756 -0.24991 -0.19855 -0.19543 -0.18118 -0.07943 -0.05245 -0.01288 0.05957 0.08876 0.09114 0.09938 0.10219 0.10842 0.11508 0.12560 0.13720 0.13995 0.15104 0.15831 0.16183 0.16545 0.17002 0.18066 0.19085 0.19541 0.21129 0.21807 0.22137 0.23034 0.23207 0.24624 0.25430 0.26562 0.27229 0.27788 0.28938 0.29885 0.31353 0.33050 0.33570 0.33807 0.35407 0.35864 0.35925 0.36421 0.37156 0.39080 0.39888 0.40385 0.40852 0.41904 0.42968 0.44359 0.44866 0.45608 0.46921 0.48501 0.50003 0.53843 0.54544 0.56729 0.60159 0.62077 0.64116 0.64573 0.65409 0.67453 0.68362 0.70908 0.73777 0.74488 0.79578 0.83068 0.87547 0.90104 0.92415 0.93193 0.93724 0.94698 0.95870 0.97549 0.98374 1.02209 1.07155 1.08576 1.08912 1.11439 1.12409 1.14560 1.14638 1.16893 1.20503 1.24191 1.25775 1.26368 1.29536 1.33951 1.36929 1.45630 1.50153 1.72644 22.33670 22.48585 22.50787 22.58743 22.61349 22.62802 22.64335 22.65338 22.68190 22.75896 31.42228 31.53203 41.56866 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 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 -18.74290 -14.12245 -13.98961 -9.96224 -9.93529 -9.92583 -9.92411 -9.92189 -9.91883 -9.91080 -9.90191 -9.90142 -9.88752 -1.04039 -0.87103 -0.81740 -0.76475 -0.73441 -0.69979 -0.64900 -0.63591 -0.61108 -0.57871 -0.56218 -0.50822 -0.47249 -0.46206 -0.44737 -0.43872 -0.43348 -0.40282 -0.39409 -0.38618 -0.37912 -0.35947 -0.35839 -0.35506 -0.34838 -0.34189 -0.33525 -0.31925 -0.31389 -0.31186 -0.26756 -0.24991 -0.19855 -0.19543 -0.18118 -0.07943 -0.05245 -0.01288 0.05957 0.08876 0.09114 0.09938 0.10219 0.10842 0.11508 0.12560 0.13720 0.13995 0.15104 0.15831 0.16183 0.16545 0.17002 0.18066 0.19085 0.19541 0.21129 0.21807 0.22137 0.23034 0.23207 0.24624 0.25430 0.26562 0.27229 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0.34019 -0.24722 -0.08863 0.16651 0.37345 0.08158 0.47698 -1.77611 -0.57184 0.25124 0.87517 2.43147 -0.46502 -0.89549 1.30312 1.94788 -0.47701 -1.30049 0.51238 -2.06428 -0.14964 -0.09459 -0.07396 -0.04455 0.08282 -0.00430 0.00206 0.00563 0.00901 0.06928 0.04993 0.01734 -0.11407 -0.00728 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13261 0.85902 0.97152 0.95836 1.34846 0.91615 1.07269 0.43825 0.22980 0.37933 1.15938 0.83072 0.87276 0.59974 1.04594 0.97770 1.01120 0.11226 0.02743 0.29122 1.15979 0.83028 0.89478 0.73614 0.96148 1.13892 0.82222 -0.07960 0.25635 0.27548 1.17437 0.81393 0.74795 0.40940 0.76552 0.90669 0.90161 0.03750 -0.01321 -0.02001 1.17420 0.81424 0.72566 0.69669 0.90045 0.89487 0.93614 0.19578 0.15170 0.23664 1.17421 0.81425 0.72821 0.68743 0.93672 0.93378 0.86208 0.21612 0.23780 0.11499 1.17421 0.81426 0.72795 0.68809 0.93706 0.88119 0.91432 0.22147 0.15384 0.19492 1.17416 0.81420 0.74736 0.47501 0.88260 0.89421 0.87227 0.00870 0.18177 0.22810 1.17427 0.81387 0.75744 0.39006 0.90964 0.94305 0.79996 -0.15028 -0.22102 0.18878 1.17434 0.81400 0.75679 0.51445 0.93717 0.94302 0.75898 0.02101 0.18838 0.22290 1.17436 0.81393 0.76661 0.52422 0.89579 0.96180 0.75381 0.17702 0.18620 0.21018 1.17434 0.81412 0.75667 0.48031 0.93427 0.93655 0.77276 0.03342 0.05163 0.23907 1.17438 0.81416 0.76949 0.47647 0.94792 0.89824 0.76062 0.15557 0.15088 0.21385 0.51009 0.24698 0.51347 0.28696 0.51001 0.24626 0.51582 0.26289 0.51166 0.24677 0.51214 0.25968 0.51155 0.24466 0.51221 0.25831 0.51641 0.26770 0.51358 0.24686 0.52005 0.23342 0.51739 0.19107 0.51849 0.24484 0.52213 0.23140 -2.9615 4.9316 0.8076 5.8090 -68.7213 -80.2663 -79.3459 5.4000 -3.2284 -2.0818 7.3899 -4.1551 -3.2348 5.4000 -3.2284 -2.0818 23.0442 11.6744 -3.4624 4.3707 26.0291 -8.5359 2.1096 -3.7274 1.7290 1.4885 -2926.9906 -566.7917 -279.5415 76.9931 -30.2584 44.7481 -3.6645 11.9830 3.2686 -652.9826 -595.4361 -144.7019 -1.6373 -12.5138 0.2081 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 0 164.11979999999994 AuxInfo=1/0/N:5,6,7,12,10,13,11,8,9,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27O1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s4;s4;s4;s2;s8;s9;s3s9;s10;s3s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.326463 0.000000 4.186999 4.450589 0.000000 2.471083 1.567812 6.009710 0.000000 2.649546 2.506530 6.755372 1.539588 0.000000 3.501493 2.525484 6.600320 1.548209 2.534436 0.000000 3.518615 2.528918 6.602718 1.548246 2.534174 2.563353 0.000000 2.357636 1.345371 3.815033 2.514247 3.768816 3.037479 3.029527 0.000000 2.952296 2.500146 2.464411 3.908311 5.005222 4.394203 4.389380 1.451765 0.000000 4.367563 3.745927 2.834219 4.960274 6.227438 5.219054 5.206242 2.467133 1.430392 0.000000 2.887843 3.088309 1.364385 4.650708 5.406226 5.299693 5.303602 2.566025 1.436016 2.442325 0.000000 5.330532 4.946998 2.445096 6.275949 7.453345 6.560111 6.549239 3.761717 2.456066 1.405441 2.783121 0.000000 5.213933 5.189082 1.365745 6.678359 7.636962 7.117622 7.113362 4.249759 2.798680 2.426215 2.343296 1.416338 0.000000 2.560211 2.750432 6.651004 2.194403 1.101416 2.778815 3.503614 4.035612 5.125905 6.411766 5.345231 7.557798 7.617290 0.000000 3.751293 3.471556 7.822144 2.162237 1.104934 2.771232 2.770363 4.633290 5.958460 7.097687 6.465069 8.379621 8.653800 1.796876 0.000000 2.576239 2.752782 6.652423 2.194995 1.101645 3.504253 2.779375 4.031651 5.123060 6.404631 5.347738 7.551258 7.614391 1.776650 1.796656 0.000000 4.003931 2.825921 6.437153 2.218041 3.513135 1.103955 2.812482 2.819706 4.097286 4.644595 5.218417 6.004223 6.747184 3.811201 3.779698 4.378085 0.000000 3.422638 2.742411 6.453200 2.195688 2.789399 1.104053 3.522495 3.318987 4.484783 5.384606 5.199188 6.625929 7.049255 2.578893 3.149141 3.795868 1.790338 0.000000 4.390791 3.490800 7.691989 2.178802 2.758133 1.104835 2.834825 4.073602 5.465304 6.246670 6.379679 7.608892 8.206788 3.095516 2.534815 3.782981 1.784537 1.789546 0.000000 3.446773 2.738217 6.439812 2.196522 2.800398 3.522357 1.104080 3.289772 4.457929 5.342370 5.189457 6.586200 7.021976 3.804048 3.164286 2.592154 3.815306 4.364862 3.853339 0.000000 4.397765 3.491902 7.693987 2.177708 2.745687 2.844726 1.104790 4.072152 5.465080 6.243405 6.382475 7.605964 8.206142 3.772683 2.521142 3.078165 3.198003 3.855070 2.669927 1.789210 0.000000 4.034451 2.843212 6.461263 2.219764 3.513593 2.803813 1.104021 2.828030 4.111596 4.647918 5.243393 6.011141 6.763556 4.378801 3.772891 3.817678 2.600973 3.815618 3.166222 1.790629 1.783316 0.000000 3.300437 2.067470 4.651090 2.608445 4.088926 2.801105 2.779567 1.093315 2.186787 2.643867 3.517274 4.046826 4.835207 4.499959 4.756287 4.491038 2.245239 3.324553 3.729444 3.276139 3.723307 2.230343 0.000000 4.899410 4.015627 3.931470 4.947903 6.361387 5.025256 5.005345 2.670696 2.192232 1.097253 3.445617 2.175820 3.428158 6.651440 7.108864 6.641234 4.267679 5.332217 5.963247 5.278929 5.957317 4.258328 2.375911 0.000000 2.192066 2.841107 2.098736 4.375191 4.835457 5.171217 5.182091 2.827098 2.191905 3.438656 1.090921 3.873770 3.318635 4.671701 5.932110 4.679757 5.319054 4.990171 6.207559 4.996447 6.212844 5.350127 3.901961 4.361122 0.000000 6.380906 5.902726 3.424597 7.141642 8.398268 7.321826 7.307298 4.647802 3.457018 2.182442 3.877053 1.094628 2.183744 8.539541 9.279865 8.530950 6.649992 7.428446 8.333474 7.381945 8.329003 6.651318 4.744569 2.524166 4.967352 0.000000 6.203257 6.260741 2.092675 7.763954 8.684768 8.197689 8.193469 5.345531 3.894140 3.430028 3.315682 2.192327 1.096095 8.630046 9.715840 8.627089 7.818620 8.092687 9.289998 8.065367 9.289074 7.835309 5.917351 4.350810 4.185510 2.533087 0.000000 1.9863399 0.3947023 0.3560008 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5260 LenP2D= 17954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.38D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.058806964347 -573.144747583159 -0.085940618811 -573.073322771125 0.071424812033 -572.918223667468 0.155099103657 -572.918298112961 -0.000074445492 -571.181351097116 1.736947015844 -573.078671798592 -1.897320701476 -573.316437028986 -0.237765230394 -573.322219641460 -0.005782612473 -573.348445578878 -0.026225937418 -573.349735509075 -0.001289930197 -573.349833269573 -0.000097760498 -573.349846944108 -0.000013674536 -573.349848273291 -0.000001329183 -573.349848352470 -0.000000079178 -573.349848362987 -0.000000010517 -573.349848363266 -0.000000000279 -573.349848363407 -0.000000000141 -573.349848363417 -0.000000000010 -573.349848363432 -0.000000000015 -573.349848363 20 5.715715899679e+02 -2.911796201093e+03 9.786133996948e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16515646e+00 1.94025905e+00 3.17728752e-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 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 0.010126149 -0.054782788 -0.020491962 0.021918489 0.015391436 0.005318150 0.004792119 -0.007769603 0.003170202 -0.016892825 0.005925276 0.002135719 -0.015254362 -0.003522457 -0.001591878 -0.012275614 0.001839078 0.012443662 -0.013395988 0.010501117 -0.007524110 0.026994693 0.034807654 0.013065072 -0.051943340 0.006069288 -0.001352687 0.009442261 0.025948034 -0.003095070 0.013786554 -0.040589239 0.008330322 0.003773214 0.014846408 -0.002375599 0.019555712 -0.013877800 -0.001251337 0.003693162 -0.002169539 0.000561837 -0.005648078 0.005236864 0.002231416 0.003662767 -0.001082430 -0.001943826 0.003735035 0.004447591 0.000007647 0.001330279 -0.005026283 0.001614773 -0.006178948 0.000638962 0.000426276 0.001726898 -0.002350710 -0.004613432 -0.006140179 0.000520277 -0.000153440 0.003716869 0.003217025 0.003434809 -0.001521363 -0.005831729 -0.003238768 -0.004136546 0.005795841 -0.000894156 -0.008321123 -0.001136310 -0.002063756 0.005294014 0.004248042 -0.001172552 0.008160149 -0.001294004 -0.000977310 0.054782788 0.013393912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.373689061390 -573.373719922758 -0.000030861368 -573.373718071008 0.000001851750 -573.373720183469 -0.000002112461 -573.373720219460 -0.000000035991 -573.373720243115 -0.000000023655 -573.373720243648 -0.000000000533 -573.373720243691 -0.000000000043 -573.373720243710 -0.000000000019 -573.373720244 9 5.705477250724e+02 -2.872334219665e+03 9.595548337500e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 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 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 -18.751164 -14.121231 -13.994956 -9.970319 -9.946901 -9.934460 -9.934334 -9.928095 -9.927269 -9.918384 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0.823029 0.866668 0.888938 0.905212 0.924571 0.932416 0.943547 0.962062 0.970680 0.983442 1.037178 1.066373 1.073224 1.090102 1.107444 1.125713 1.140282 1.141823 1.169997 1.199386 1.234789 1.241536 1.262057 1.307693 1.340441 1.389770 1.478182 1.500608 1.684497 22.323775 22.478981 22.498354 22.569408 22.605907 22.621698 22.626629 22.638287 22.672847 22.726564 31.433157 31.525548 41.541223 29.118568 22.046587 22.046518 15.960934 15.953647 15.954430 15.955934 15.954346 15.954884 15.955113 15.956123 15.956163 15.955748 2.383407 1.824851 2.046895 1.560056 1.738182 1.711129 1.344458 1.398979 1.680801 1.503485 1.615872 1.501287 1.166094 1.348368 1.671215 1.471037 1.207574 1.135340 1.570931 1.110313 1.312822 1.048679 1.329381 1.207567 1.250209 1.335636 1.102059 1.511345 1.333882 1.284185 1.380114 1.240737 2.219523 2.072395 1.886061 1.942965 1.579117 1.707421 1.160313 2.306889 1.449853 1.677750 1.172670 1.186931 1.170941 1.289198 1.345490 1.428920 1.320525 1.068068 0.935850 0.924010 1.170725 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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 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 -18.75116 -14.12123 -13.99496 -9.97032 -9.94690 -9.93446 -9.93433 -9.92809 -9.92727 -9.91838 -9.90682 -9.90659 -9.89126 -1.00096 -0.85974 -0.79797 -0.75687 -0.72752 -0.69332 -0.64292 -0.63109 -0.60493 -0.57327 -0.55128 -0.50581 -0.46750 -0.45831 -0.44286 -0.42723 -0.42707 -0.40138 -0.38701 -0.38540 -0.38108 -0.35778 -0.35718 -0.35604 -0.34560 -0.34378 -0.33473 -0.32320 -0.31045 -0.30976 -0.27087 -0.24804 -0.20269 -0.19169 -0.18702 -0.09196 -0.05726 -0.01140 0.05412 0.06146 0.08483 0.08830 0.09997 0.10106 0.10850 0.11764 0.12928 0.13041 0.14537 0.15275 0.15387 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1.50053 0.23143 0.00290 0.37386 -0.04032 -1.12804 -0.21897 -0.71565 -0.40531 -0.01800 -0.13382 0.48082 -0.60256 0.17386 0.39677 0.22276 0.01103 0.09495 0.03925 -1.79973 -0.03446 0.33033 0.23375 3.09184 -0.16519 -0.05771 1.42445 -0.75140 1.32235 -0.16682 1.45143 -1.52753 -0.19497 -0.10300 -0.07831 -0.01906 0.06340 0.00057 -0.03185 -0.00282 -0.00386 -0.06533 0.04540 0.01456 -0.11404 -0.01213 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13272 0.85895 0.97884 0.96019 1.34638 0.84858 1.10018 0.45646 0.21547 0.42104 1.15952 0.83067 0.86696 0.67984 1.01440 0.94137 1.00747 0.14590 0.00664 0.32952 1.15981 0.83029 0.89394 0.74592 0.95986 1.12533 0.82399 -0.07610 0.24695 0.28844 1.17453 0.81393 0.74411 0.46419 0.73094 0.88810 0.88438 0.05867 -0.00055 -0.00484 1.17423 0.81426 0.72576 0.69975 0.88716 0.88853 0.94013 0.18144 0.13946 0.24735 1.17425 0.81429 0.72686 0.69415 0.92668 0.92119 0.86207 0.20399 0.22664 0.12710 1.17425 0.81429 0.72680 0.69478 0.92605 0.88675 0.89727 0.20525 0.17597 0.17747 1.17424 0.81418 0.75328 0.48006 0.88060 0.89684 0.85103 -0.01651 0.16901 0.23746 1.17436 0.81394 0.75528 0.43957 0.89995 0.92058 0.78704 -0.13872 -0.22828 0.19789 1.17441 0.81404 0.75724 0.53249 0.92782 0.92054 0.75328 0.01604 0.15887 0.24174 1.17444 0.81398 0.76563 0.57235 0.88662 0.94642 0.73912 0.16890 0.19602 0.21411 1.17440 0.81415 0.75619 0.50631 0.92698 0.92285 0.76584 0.02238 0.06293 0.23615 1.17444 0.81420 0.76927 0.49966 0.94269 0.87873 0.75483 0.14412 0.14208 0.22108 0.50811 0.25036 0.50954 0.29620 0.50816 0.25144 0.51258 0.27410 0.50855 0.25129 0.50831 0.27045 0.50848 0.25135 0.50835 0.26970 0.51257 0.27541 0.51675 0.24726 0.51558 0.25775 0.50784 0.17821 0.51389 0.25651 0.51612 0.24289 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 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 -0.318826 0.017731 0.001564 0.246551 -0.698081 -0.677226 -0.678877 -0.240190 0.378405 -0.296455 -0.477582 -0.188175 -0.341104 0.241529 0.194265 0.240395 0.213318 0.240159 0.221240 0.240174 0.221950 0.212021 0.235997 0.226671 0.313947 0.229605 0.240995 0.00000 -1.16765038e+00 2.06316114e+00 4.81655220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9679 5.2440 1.2242 6.1487 -68.0691 -81.4076 -79.8490 4.9836 0.9604 -0.5684 8.3728 -4.9657 -3.4071 4.9836 0.9604 -0.5684 15.0165 18.1378 1.0156 4.3493 33.1742 8.2105 -1.7161 -3.4492 7.7556 0.6487 -3096.2469 -598.7865 -277.7415 83.1781 38.7895 39.2211 -35.8822 29.6605 -40.9840 -700.9481 -637.8609 -149.9319 -17.2501 17.7002 2.8713 0 -573.3737202 7.496E-9 4.879E-5 6.2249966,-3.6918691,-2.5331275,3.7052167,0.7139976,-0.4225818 C01 [X(C10H14N2O1)] -1.1676504 2.0631611 0.4816552 @ 0.000040538 -0.000141776 -0.000092305 -0.000045590 0.000101958 0.000133716 0.000020116 0.000017136 -0.000036563 0.000033745 0.000017868 -0.000030324 -0.000084006 -0.000059239 -0.000015359 -0.000031352 0.000023582 0.000086633 -0.000017174 0.000064266 -0.000061391 0.000115599 0.000062601 -0.000028283 -0.000199337 -0.000082315 -0.000018012 0.000104634 0.000066640 0.000022793 0.000053361 -0.000022325 -0.000019826 -0.000033781 0.000040142 0.000002192 0.000001286 -0.000014880 -0.000010582 0.000010178 -0.000021368 0.000000480 0.000028485 0.000007232 0.000003601 0.000030179 -0.000011840 0.000010344 -0.000016876 0.000008648 0.000006604 0.000008417 -0.000001617 -0.000002038 0.000009557 -0.000015139 -0.000018525 0.000001599 -0.000001577 0.000002511 0.000011121 -0.000029594 0.000024677 0.000045457 -0.000012947 0.000007351 -0.000049653 0.000008291 -0.000004490 -0.000010432 0.000000544 0.000001479 -0.000031936 -0.000004178 0.000017562 0.000002909 0.000000498 -0.000003014 0.000002956 -0.000000611 0.000020770 164.11979999999994 AuxInfo=1/0/N:5,6,7,12,10,13,11,8,9,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27O1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s4;s4;s4;s2;s8;s9;s3s9;s10;s3s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000153419 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:5,6,7,12,10,13,11,8,9,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27O1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s4;s4;s4;s2;s8;s9;s3s9;s10;s3s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23192.inp" -scrdir="/scratch/" chk=000153419-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153419 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 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 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 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 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 0.000094 0.052297 0.015846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.624808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 768.8579535446 158 368 158 48 48 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 27 27 27 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 0 164.11979999999994 AuxInfo=1/0/N:5,6,7,12,10,13,11,8,9,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27O1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s4;s4;s4;s2;s8;s9;s3s9;s10;s3s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.326463 0.000000 4.187000 4.450589 0.000000 2.471083 1.567812 6.009711 0.000000 2.649546 2.506530 6.755373 1.539588 0.000000 3.501492 2.525484 6.600319 1.548209 2.534436 0.000000 3.518615 2.528918 6.602718 1.548246 2.534173 2.563353 0.000000 2.357636 1.345371 3.815033 2.514247 3.768816 3.037479 3.029527 0.000000 2.952296 2.500146 2.464411 3.908312 5.005222 4.394202 4.389380 1.451765 0.000000 4.367563 3.745927 2.834220 4.960274 6.227439 5.219054 5.206242 2.467133 1.430392 0.000000 2.887843 3.088309 1.364385 4.650709 5.406227 5.299693 5.303603 2.566026 1.436017 2.442326 0.000000 5.330532 4.946998 2.445096 6.275949 7.453345 6.560110 6.549239 3.761717 2.456066 1.405441 2.783121 0.000000 5.213933 5.189082 1.365745 6.678359 7.636962 7.117621 7.113362 4.249759 2.798680 2.426216 2.343295 1.416338 0.000000 2.560211 2.750432 6.651005 2.194403 1.101416 2.778816 3.503614 4.035612 5.125905 6.411767 5.345232 7.557798 7.617290 0.000000 3.751293 3.471556 7.822144 2.162236 1.104933 2.771232 2.770363 4.633290 5.958459 7.097687 6.465069 8.379621 8.653800 1.796876 0.000000 2.576239 2.752782 6.652423 2.194995 1.101645 3.504252 2.779375 4.031651 5.123060 6.404631 5.347738 7.551257 7.614391 1.776649 1.796656 0.000000 4.003930 2.825921 6.437153 2.218041 3.513135 1.103954 2.812483 2.819706 4.097286 4.644595 5.218417 6.004222 6.747184 3.811201 3.779698 4.378084 0.000000 3.422638 2.742411 6.453200 2.195688 2.789399 1.104052 3.522495 3.318987 4.484783 5.384605 5.199188 6.625928 7.049255 2.578894 3.149141 3.795868 1.790338 0.000000 4.390791 3.490801 7.691989 2.178802 2.758133 1.104836 2.834825 4.073603 5.465304 6.246670 6.379679 7.608891 8.206788 3.095517 2.534815 3.782981 1.784537 1.789546 0.000000 3.446772 2.738217 6.439812 2.196522 2.800398 3.522357 1.104080 3.289771 4.457928 5.342370 5.189458 6.586200 7.021976 3.804048 3.164286 2.592154 3.815305 4.364862 3.853339 0.000000 4.397765 3.491902 7.693987 2.177708 2.745687 2.844726 1.104790 4.072151 5.465080 6.243405 6.382475 7.605964 8.206142 3.772683 2.521142 3.078166 3.198003 3.855070 2.669927 1.789210 0.000000 4.034451 2.843212 6.461263 2.219764 3.513593 2.803813 1.104021 2.828030 4.111595 4.647917 5.243393 6.011141 6.763556 4.378801 3.772891 3.817678 2.600972 3.815618 3.166222 1.790629 1.783316 0.000000 3.300436 2.067470 4.651090 2.608445 4.088926 2.801105 2.779568 1.093315 2.186787 2.643867 3.517274 4.046826 4.835207 4.499960 4.756288 4.491038 2.245239 3.324553 3.729444 3.276140 3.723307 2.230343 0.000000 4.899410 4.015627 3.931471 4.947904 6.361387 5.025256 5.005346 2.670696 2.192232 1.097253 3.445618 2.175820 3.428158 6.651441 7.108864 6.641234 4.267679 5.332217 5.963248 5.278929 5.957317 4.258328 2.375911 0.000000 2.192067 2.841107 2.098735 4.375191 4.835458 5.171216 5.182092 2.827099 2.191906 3.438656 1.090921 3.873769 3.318635 4.671702 5.932110 4.679757 5.319054 4.990171 6.207560 4.996448 6.212845 5.350128 3.901962 4.361123 0.000000 6.380905 5.902725 3.424596 7.141642 8.398268 7.321825 7.307298 4.647802 3.457018 2.182442 3.877053 1.094628 2.183743 8.539541 9.279865 8.530949 6.649992 7.428445 8.333474 7.381944 8.329002 6.651318 4.744568 2.524165 4.967351 0.000000 6.203256 6.260741 2.092675 7.763954 8.684768 8.197688 8.193469 5.345530 3.894140 3.430028 3.315682 2.192327 1.096095 8.630046 9.715839 8.627088 7.818620 8.092687 9.289998 8.065366 9.289074 7.835309 5.917351 4.350810 4.185510 2.533087 0.000000 C10H14N2O 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 0 164.11979999999994 AuxInfo=1/0/N:5,6,7,12,10,13,11,8,9,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27O1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s4;s4;s4;s2;s8;s9;s3s9;s10;s3s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9863401 0.3947023 0.3560008 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= 5671 NPrTT= 28756 LenC2= 5260 LenP2D= 17954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.38D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.084867812548 -573.161872917138 -0.077005104591 -573.072316442868 0.089556474270 -572.893739206179 0.178577236689 -572.893820079920 -0.000080873741 -570.822296064964 2.071524014956 -573.055305027178 -2.233008962214 -573.325337202642 -0.270032175464 -573.344438249645 -0.019101047003 -573.372255223999 -0.027816974354 -573.373620156445 -0.001364932447 -573.373682784742 -0.000062628297 -573.373699134052 -0.000016349310 -573.373701432611 -0.000002298559 -573.373701728787 -0.000000296176 -573.373701774857 -0.000000046070 -573.373701778641 -0.000000003784 -573.373701779324 -0.000000000683 -573.373701779470 -0.000000000146 -573.373701779477 -0.000000000007 -573.373701779 20 5.705478625160e+02 -2.872334215018e+03 9.595546971778e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81002005. IVT= 96604 IEndB= 96604 NGot= 2818572288 MDV= 2739580044 LenX= 2739580044 LenY= 2739554639 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913380. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 6.54D+02 2.17D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 3.19D+02 3.61D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 1.02D+00 1.06D-01. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 4.28D-04 2.30D-03. 50 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 5.62D-08 2.50D-05. 8 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 3.22D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 8.30D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 384 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.317 9.890 124.933 0.021 -0.021 74.172 406.013 69.468 310.368 0.079 -0.084 111.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.400S Fri Sep 1 10:51:24 2017 -18.75117 -14.12124 -13.99495 -9.97032 -9.94691 -9.93446 -9.93433 -9.92809 -9.92728 -9.91839 -9.90682 -9.90659 -9.89125 -1.00097 -0.85974 -0.79797 -0.75687 -0.72752 -0.69332 -0.64292 -0.63109 -0.60493 -0.57327 -0.55129 -0.50582 -0.46750 -0.45831 -0.44286 -0.42723 -0.42707 -0.40138 -0.38701 -0.38541 -0.38109 -0.35778 -0.35718 -0.35604 -0.34560 -0.34377 -0.33473 -0.32320 -0.31045 -0.30976 -0.27087 -0.24804 -0.20269 -0.19169 -0.18703 -0.09197 -0.05726 -0.01141 0.05413 0.06146 0.08484 0.08829 0.09997 0.10106 0.10850 0.11765 0.12927 0.13041 0.14537 0.15274 0.15386 0.15993 0.16409 0.17378 0.18592 0.18840 0.19828 0.20563 0.22024 0.22235 0.22449 0.24427 0.25356 0.25868 0.26872 0.27161 0.28904 0.29658 0.29927 0.32521 0.32768 0.33540 0.33793 0.34713 0.35218 0.35529 0.36990 0.37352 0.38262 0.39220 0.39692 0.40406 0.41016 0.42571 0.43393 0.44208 0.45598 0.47333 0.50825 0.51631 0.51899 0.55333 0.58430 0.61587 0.62629 0.62650 0.63035 0.66652 0.66999 0.67906 0.71813 0.73651 0.80408 0.82303 0.86667 0.88893 0.90522 0.92457 0.93240 0.94353 0.96206 0.97067 0.98342 1.03719 1.06638 1.07321 1.09010 1.10744 1.12569 1.14028 1.14182 1.17000 1.19938 1.23483 1.24152 1.26204 1.30770 1.34044 1.38977 1.47818 1.50060 1.68450 22.32377 22.47898 22.49835 22.56941 22.60590 22.62169 22.62663 22.63830 22.67284 22.72656 31.43315 31.52556 41.54122 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 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 -0.318818 0.017679 0.001523 0.247124 -0.697991 -0.677499 -0.679115 -0.240282 0.378545 -0.296585 -0.477699 -0.188171 -0.341083 0.241478 0.194213 0.240359 0.213353 0.240169 0.221244 0.240196 0.221985 0.212039 0.235996 0.226735 0.314017 0.229602 0.240990 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 N N C C C C C C C C C C -0.318818 0.017679 0.001523 0.247124 -0.021942 -0.002733 -0.004896 -0.004286 0.378545 -0.069850 -0.163683 0.041431 -0.100093 0.00000 1.16988518e+00 -2.11753663e+00 1.11420486e-04 2.09317330e+02 9.89013935e+00 1.24933480e+02 2.14516375e-02 -2.08157626e-02 7.41716464e+01 -22.1998 -9.1728 -7.7793 -0.0006 -0.0004 0.0004 7.3631 57.1257 89.2547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.1143 57.0853 89.2428 124.6835 151.4736 198.8699 215.8995 227.4872 239.4142 291.9098 323.8768 336.1718 379.6437 381.9200 401.9570 450.6314 500.9474 522.5656 596.7818 619.4941 644.2672 715.0451 769.4915 785.8409 820.3312 828.1123 873.4321 919.6409 921.4952 930.4240 949.5188 955.5754 981.2034 995.1543 1024.2620 1026.2169 1029.8885 1085.0750 1121.7668 1181.1396 1195.5456 1224.3110 1237.1536 1259.6630 1308.2830 1326.9166 1380.0168 1383.5300 1396.8544 1412.3678 1416.3790 1441.3594 1447.8971 1459.2798 1460.1760 1474.0512 1480.2981 1490.1692 1526.8995 1554.4418 1578.8821 2987.0793 2989.4279 3005.0297 3082.1869 3086.8569 3091.4552 3094.3014 3103.9894 3119.3799 3120.6081 3131.8819 3151.3423 3162.7789 3195.2312 3.1127 4.3297 5.1725 4.2270 1.1159 2.3060 1.3958 2.0806 1.1487 3.1788 2.7819 3.3313 4.9304 2.4766 3.2412 2.8464 3.6352 3.2540 6.4844 6.5202 4.8510 1.8468 1.3589 4.0167 4.5159 1.7138 6.2877 1.3711 1.5842 1.5448 1.4690 1.2046 1.3901 3.8272 2.1065 1.5188 1.6532 3.4803 1.6194 2.0753 1.3120 2.2677 3.0964 2.9081 8.7003 1.2317 1.3562 1.1954 1.9916 1.2490 1.8606 2.1179 1.0481 1.0555 1.0631 1.0576 1.0596 1.0572 5.1639 5.5461 5.7069 1.0354 1.0358 1.0371 1.0999 1.0992 1.1010 1.1006 1.0987 1.0886 1.1000 1.0904 1.0890 1.0993 1.0933 0.0008 0.0083 0.0243 0.0387 0.0151 0.0537 0.0383 0.0634 0.0388 0.1596 0.1719 0.2218 0.4187 0.2128 0.3085 0.3406 0.5375 0.5235 1.3607 1.4743 1.1863 0.5563 0.4741 1.4615 1.7905 0.6925 2.8262 0.6832 0.7926 0.7879 0.7804 0.6481 0.7885 2.2331 1.3021 0.9424 1.0331 2.4143 1.2006 1.7058 1.1049 2.0027 2.7922 2.7187 8.7738 1.2777 1.5217 1.3481 2.2896 1.4679 2.1991 2.5924 1.2946 1.3243 1.3355 1.3540 1.3680 1.3831 7.0933 7.8957 8.3820 5.4431 5.4538 5.5177 6.1564 6.1709 6.1995 6.2085 6.2367 6.2411 6.3115 6.3015 6.3717 6.4788 6.5766 2.9687 0.4117 0.5505 0.3927 0.3635 0.5041 0.2528 0.0490 0.2494 0.1222 0.6041 1.7034 13.9538 0.8423 2.4684 4.1875 1.4882 2.2402 0.9790 1.3443 2.6675 41.9163 0.5704 0.0216 1.9628 59.9391 6.0716 0.9733 1.2832 3.2980 9.7235 0.6076 0.1876 7.2647 0.4109 0.8604 2.6849 69.0705 12.5848 80.0018 4.2327 9.8593 18.2279 13.2851 0.7105 5.3017 52.1367 23.9385 3.6498 11.1838 29.5336 18.1485 1.2100 0.8578 1.7625 7.5867 15.5857 22.2922 18.0094 50.6995 1.7116 18.7758 18.3771 23.5494 0.0822 59.8863 10.2746 18.7121 48.7437 6.5220 21.3844 16.1455 14.7002 34.1816 0.6287 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 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 -0.18 0.03 0.15 0.09 -0.02 -0.15 0.09 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.12 -0.26 0.00 0.00 -0.14 0.00 -0.12 -0.26 -0.05 0.22 0.24 0.14 0.29 0.02 0.01 0.07 0.06 -0.16 -0.30 0.03 0.00 -0.05 0.05 0.08 -0.22 0.26 0.00 0.00 -0.20 0.00 0.00 -0.25 0.00 0.00 0.17 0.00 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