Gaussian 09 GINC-KIMIK2032 CBGUSER 000271878 EM64L-G09RevD.01 15-Mar-2018 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 156.09779999999995 0 1 AuxInfo=1/0/N:9,10,12,6,7,5,8,11,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1NNCCCC3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s2s3s4;s4;s5;s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28278.inp" -scrdir="/scratch/" chk=000271878.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 000271878 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 12 12 12 8 11 5 11 17 8 11 12 6 8 13 7 14 15 9 10 16 18 19 20 21 22 23 24 25 26 1.2039 1.2066 1.4948 1.4204 1.0163 1.4196 1.4417 1.4742 1.53 1.5522 1.1244 1.5449 1.1077 1.1139 1.5321 1.5319 1.1225 1.0964 1.0962 1.0961 1.0959 1.0974 1.0946 1.1053 1.1052 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 8 8 11 3 3 3 6 6 8 5 5 5 7 7 14 6 6 6 9 9 10 1 1 4 7 7 7 18 18 19 7 7 7 21 21 22 2 2 3 4 4 4 24 24 25 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 17 17 11 12 12 6 8 13 8 13 13 7 14 15 14 15 15 9 10 16 10 16 16 4 5 5 18 19 20 19 20 20 21 22 23 22 23 23 3 4 4 24 25 26 25 26 26 111.1773 118.6179 120.1318 112.3125 124.8216 122.7596 114.54 103.058 108.2184 110.8991 110.7078 109.0578 114.3631 110.5141 108.6276 109.503 108.2455 105.1507 111.3724 112.2407 106.4414 110.8787 107.8697 107.7739 125.3984 128.3923 106.2078 112.0883 111.622 111.2151 107.311 107.026 107.3098 112.1236 110.8491 111.8311 106.4996 108.2907 106.9634 127.0822 126.4397 106.4332 110.0467 109.8459 110.8088 109.1434 108.4138 108.5392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 17 17 17 5 5 17 17 11 11 12 12 8 8 12 12 8 8 8 11 11 11 3 3 3 8 8 8 13 13 13 3 3 6 6 13 13 5 5 5 14 14 14 15 15 15 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 11 11 11 11 8 8 8 8 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 8 13 6 8 13 2 4 2 4 1 5 1 5 2 3 2 3 24 25 26 24 25 26 7 14 15 7 14 15 7 14 15 1 4 1 4 1 4 9 10 16 9 10 16 9 10 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -111.5401 9.0205 124.4384 34.0132 154.5738 -90.0083 173.4448 -8.8803 28.4825 -153.8426 -179.7922 0.619 -3.4641 176.9472 -177.2952 5.0105 6.2892 -171.4051 149.3378 29.1508 -90.7688 -34.7022 -154.8893 85.1912 -88.7215 35.3859 150.2585 155.1617 -80.731 34.1417 33.9633 158.0707 -87.0567 174.7932 -5.6345 -62.1861 117.3862 59.9792 -120.4485 -62.1997 62.7948 -179.5254 173.1547 -61.8508 55.8291 59.0312 -175.9743 -58.2944 65.0186 -55.3983 -175.2126 -60.7339 178.8492 59.0349 -178.5252 61.0578 -58.7565 -68.4955 172.6301 53.3624 56.77 -62.1043 178.628 174.6198 55.7455 -63.5223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4768 LenP2D= 16494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.49D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00204 0.00331 0.00368 0.00394 0.00523 0.00537 0.00973 0.01298 0.02544 0.03485 0.03552 0.04255 0.04530 0.04774 0.04879 0.05093 0.05212 0.05400 0.05460 0.05517 0.05641 0.07009 0.07442 0.07697 0.08661 0.12523 0.13736 0.15390 0.15679 0.15926 0.16000 0.16001 0.16006 0.16063 0.16120 0.16275 0.17435 0.18214 0.20248 0.20995 0.23896 0.24242 0.24785 0.25153 0.25948 0.26696 0.28844 0.29246 0.29421 0.30250 0.31295 0.31555 0.32146 0.32884 0.32930 0.33128 0.33181 0.33506 0.33988 0.34133 0.34140 0.34168 0.34273 0.36194 0.36572 0.37518 0.39799 0.40615 0.45985 0.80312 1.02115 RFO step: Lambda=-5.56740422D-10. 1 2 0.00033727 0.00000018 0.00000018 0.00000000 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 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 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 2.37522 2.37140 2.78585 2.61877 1.92147 2.63918 2.72148 2.76557 2.93071 2.92700 2.09552 2.93938 2.09321 2.09334 2.92533 2.92666 2.09795 2.09174 2.08861 2.08915 2.09453 2.08857 2.09099 2.08213 2.08497 2.08481 1.98496 2.17775 2.12030 1.95698 2.18321 2.14289 2.01921 1.77131 1.93284 1.94761 1.90985 1.87484 2.01887 1.88539 1.86227 1.92112 1.89871 1.87146 1.95510 1.97607 1.84368 1.93469 1.87333 1.87378 2.20660 2.20979 1.86675 1.95054 1.94285 1.93223 1.88057 1.86928 1.88526 1.94247 1.93087 1.94931 1.86098 1.89780 1.87908 2.25038 2.18813 1.84467 1.87798 1.92861 1.92880 1.91744 1.91690 1.89423 -2.11761 -0.00644 1.97987 1.00386 3.11504 -1.18184 3.13712 -0.00156 0.01490 -3.12378 3.11748 -0.01430 -0.00866 -3.14044 -3.12855 0.01026 -0.00200 3.13682 3.12290 1.02949 -1.06742 -0.00167 -2.09508 2.09120 -1.47105 0.69035 2.69765 2.79896 -1.32283 0.68448 0.72641 2.88780 -1.38808 -3.11962 0.01214 -0.95900 2.17276 1.13431 -2.01712 -1.18660 1.01683 3.06249 2.95397 -1.12579 0.91987 0.90816 3.11158 -1.12594 1.15192 -0.95183 -3.04910 -1.07383 3.10561 1.00834 -3.11513 1.06431 -1.03296 -1.23049 2.98706 0.89423 0.98375 -1.08190 3.10846 3.02477 0.95913 -1.13370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 0.00006 -0.00009 0.00003 0.00003 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00006 -0.00004 -0.00003 -0.00001 0.00005 0.00004 0.00003 0.00002 -0.00109 -0.00111 -0.00109 -0.00107 -0.00109 -0.00107 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00004 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00007 0.00008 0.00008 0.00002 0.00003 0.00003 -0.00006 -0.00007 -0.00001 -0.00003 0.00002 0.00001 0.00004 0.00003 0.00002 0.00004 0.00000 0.00002 -0.00014 -0.00012 -0.00013 -0.00011 -0.00009 -0.00011 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00004 0.00005 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00008 0.00005 0.00002 -0.00004 0.00002 0.00008 0.00009 0.00009 0.00000 0.00001 0.00001 -0.00010 -0.00010 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 0.00002 0.00008 0.00008 0.00004 0.00004 -0.00123 -0.00123 -0.00123 -0.00118 -0.00118 -0.00118 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00009 0.00010 0.00009 0.00009 0.00010 0.00009 0.00007 0.00008 0.00007 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 2.37522 2.37140 2.78585 2.61877 1.92147 2.63918 2.72147 2.76558 2.93072 2.92700 2.09552 2.93939 2.09321 2.09334 2.92534 2.92667 2.09795 2.09174 2.08861 2.08915 2.09453 2.08857 2.09099 2.08214 2.08496 2.08481 1.98496 2.17776 2.12029 1.95697 2.18322 2.14289 2.01922 1.77131 1.93283 1.94761 1.90984 1.87484 2.01887 1.88539 1.86225 1.92112 1.89872 1.87147 1.95511 1.97608 1.84369 1.93469 1.87332 1.87377 2.20659 2.20979 1.86675 1.95053 1.94285 1.93223 1.88057 1.86928 1.88526 1.94246 1.93088 1.94930 1.86099 1.89780 1.87909 2.25039 2.18812 1.84467 1.87802 1.92853 1.92885 1.91746 1.91686 1.89425 -2.11753 -0.00635 1.97996 1.00386 3.11505 -1.18183 3.13702 -0.00167 0.01487 -3.12381 3.11744 -0.01433 -0.00866 -3.14043 -3.12848 0.01034 -0.00196 3.13685 3.12167 1.02826 -1.06864 -0.00285 -2.09626 2.09002 -1.47104 0.69036 2.69766 2.79896 -1.32282 0.68448 0.72641 2.88781 -1.38807 -3.11963 0.01211 -0.95900 2.17274 1.13429 -2.01715 -1.18651 1.01692 3.06258 2.95406 -1.12569 0.91996 0.90823 3.11166 -1.12587 1.15193 -0.95181 -3.04908 -1.07382 3.10562 1.00835 -3.11511 1.06433 -1.03293 -1.23049 2.98705 0.89421 0.98376 -1.08189 3.10846 3.02476 0.95911 -1.13372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.002236 0.000337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.168360e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 12 12 12 8 11 5 11 17 8 11 12 6 8 13 7 14 15 9 10 16 18 19 20 21 22 23 24 25 26 1.2569 1.2549 1.4742 1.3858 1.0168 1.3966 1.4401 1.4635 1.5509 1.5489 1.1089 1.5555 1.1077 1.1077 1.548 1.5487 1.1102 1.1069 1.1052 1.1055 1.1084 1.1052 1.1065 1.1018 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 8 8 11 3 3 3 6 6 8 5 5 5 7 7 14 6 6 6 9 9 10 1 1 4 7 7 7 18 18 19 7 7 7 21 21 22 2 2 3 4 4 4 24 24 25 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 17 17 11 12 12 6 8 13 8 13 13 7 14 15 14 15 15 9 10 16 10 16 16 4 5 5 18 19 20 19 20 20 21 22 23 22 23 23 3 4 4 24 25 26 25 26 26 113.7297 124.776 121.4841 112.1267 125.0887 122.7785 115.6924 101.4887 110.7435 111.5899 109.4265 107.4204 115.673 108.0249 106.7001 110.0719 108.7881 107.2267 112.0192 113.2206 105.635 110.8496 107.3337 107.3598 126.4288 126.6114 106.9571 111.758 111.3174 110.7085 107.7485 107.1017 108.0177 111.2952 110.631 111.6872 106.6265 108.736 107.6635 128.9376 125.3706 105.6916 107.6006 110.5011 110.5124 109.8613 109.8305 108.5314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 17 17 17 5 5 17 17 11 11 12 12 8 8 12 12 8 8 8 11 11 11 3 3 3 8 8 8 13 13 13 3 3 6 6 13 13 5 5 5 14 14 14 15 15 15 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 7 7 7 7 7 7 5 5 5 5 5 5 11 11 11 11 8 8 8 8 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:9,10,12,6,7,5,8,11,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1NNCCCC3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s2s3s4;s4;s5;s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637899 0.000000 3.564319 2.353756 0.000000 2.333369 2.366656 2.292274 0.000000 2.485905 3.572178 1.494822 2.377985 0.000000 3.126129 4.531029 2.544675 3.451869 1.530046 0.000000 4.419683 5.604690 3.393855 4.836757 2.584180 1.544908 0.000000 1.203876 3.534112 2.385861 1.419623 1.552212 2.538662 3.897625 0.000000 4.529937 6.496457 4.166311 5.431347 3.098474 2.541540 1.532145 4.268655 0.000000 5.425254 5.370129 3.266206 5.252884 3.121061 2.554381 1.531867 4.636337 2.523294 0.000000 3.529630 1.206638 1.420358 1.441702 2.405396 3.468798 4.621785 2.376533 5.418998 4.611238 0.000000 2.968334 2.970765 3.702524 1.474171 3.814443 4.807992 6.252669 2.564868 6.798227 6.719681 2.559642 0.000000 2.851184 4.294617 2.132991 3.133378 1.124376 2.195883 2.685212 2.193928 2.642849 3.176151 3.172019 4.486320 0.000000 3.666569 4.232108 2.659326 3.508901 2.180820 1.107722 2.180932 2.967320 3.492919 2.815406 3.348116 4.785404 3.093528 0.000000 2.715877 5.230058 3.426290 3.714972 2.161184 1.113942 2.169153 2.575798 2.759337 3.498639 4.118038 4.887948 2.705641 1.764346 0.000000 5.051497 6.370131 4.310034 5.593602 3.510269 2.151404 1.122544 4.652817 2.159418 2.157908 5.431620 6.947950 3.741367 2.443445 2.443646 0.000000 4.463514 2.697613 1.016253 3.214724 2.173126 2.742908 3.242740 3.310325 4.214933 2.704178 2.121174 4.584984 2.716638 2.661940 3.788151 4.086561 0.000000 4.315426 6.140756 3.814465 5.101892 2.829812 2.855606 2.193805 3.992513 1.096358 2.803717 5.069444 6.453429 2.027142 3.880797 3.196488 3.095550 3.977525 0.000000 4.209317 6.959061 4.715498 5.553752 3.411803 2.772828 2.187895 4.242404 1.096203 3.487697 5.811587 6.804140 3.020707 3.761428 2.531579 2.515356 4.930137 1.766037 0.000000 5.617595 7.387582 5.043304 6.482595 4.121385 3.500392 2.182733 5.354753 1.096094 2.777049 6.364737 7.870032 3.613420 4.333277 3.743880 2.494139 4.941178 1.762713 1.765812 0.000000 5.317102 4.936273 2.807546 4.955471 2.894671 2.899769 2.193640 4.440703 2.773148 1.095891 4.211742 6.420111 2.728411 3.300777 3.903442 3.092851 2.278952 2.606097 3.796162 3.100617 0.000000 6.387647 6.402377 4.324803 6.339047 4.151904 3.505877 2.178865 5.669212 2.796543 1.097380 5.685167 7.808497 4.054881 3.778798 4.324062 2.467991 3.713374 3.183357 3.797751 2.601664 1.757361 0.000000 5.723977 4.999351 3.231463 5.212879 3.415122 2.777069 2.189070 4.830318 3.487900 1.094649 4.411027 6.631766 3.773882 2.591112 3.781833 2.532267 2.467145 3.807912 4.345657 3.794979 1.775445 1.761662 0.000000 3.936685 2.705246 4.062044 2.124157 4.460894 5.335683 6.784288 3.407869 7.511886 7.111409 2.722470 1.105332 5.250987 5.095564 5.509995 7.419614 4.794232 7.224119 7.591342 8.561771 6.846678 8.207894 6.858439 0.000000 2.685346 3.965695 4.400095 2.121503 4.177333 4.959159 6.459979 2.719992 6.942076 7.147641 3.427415 1.105165 4.853827 4.963990 4.789414 7.047579 5.295198 6.694166 6.775746 8.035535 6.966511 8.222672 7.101624 1.801205 0.000000 3.419227 3.360942 4.146775 2.132993 4.309313 5.508293 6.861818 3.102162 7.237156 7.266873 3.054594 1.104409 4.756488 5.627242 5.618150 7.658242 5.070394 6.741154 7.260349 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0.93124 0.94922 0.96620 0.98173 1.02080 1.05783 1.06147 1.07429 1.09000 1.09711 1.10286 1.12360 1.13589 1.16384 1.18202 1.25011 1.28825 1.32440 1.37288 1.40052 1.49892 1.64384 1.68296 22.35579 22.42694 22.51300 22.53255 22.60300 22.62274 22.64356 22.67134 31.45428 31.50587 41.53325 41.54356 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 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 -18.76270 -18.75157 -14.05148 -14.02902 -10.03647 -10.01957 -9.96304 -9.93680 -9.91861 -9.91272 -9.89499 -9.88903 -1.00666 -0.99200 -0.89879 -0.83472 -0.75288 -0.69106 -0.66646 -0.63160 -0.60849 -0.57129 -0.53507 -0.51355 -0.46356 -0.45875 -0.43676 -0.43077 -0.40804 -0.39961 -0.39082 -0.38149 -0.37923 -0.36832 -0.36724 -0.35762 -0.35360 -0.34489 -0.32806 -0.30269 -0.29934 -0.29574 -0.24851 -0.24019 -0.22704 -0.21953 -0.04829 0.00509 0.04715 0.07171 0.07867 0.08390 0.09452 0.09629 0.10870 0.12385 0.12948 0.13694 0.13985 0.14404 0.15356 0.16316 0.17052 0.17771 0.18200 0.18847 0.19641 0.20293 0.20937 0.21496 0.22315 0.23547 0.25097 0.25853 0.27012 0.27901 0.29857 0.30284 0.31589 0.32187 0.32296 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0.00005 -0.00003 -0.00062 0.00009 -0.00013 -0.00038 0.00002 0.00415 -0.00012 0.00014 0.00003 -0.00011 -0.00704 -0.00012 -0.00203 0.00433 0.00024 -0.00105 0.00617 0.00098 -0.00436 -0.00696 -0.02858 -0.00488 -0.00327 0.00043 0.02855 -0.06731 0.05104 0.03300 0.03444 0.05805 -0.06216 0.01633 -0.04307 0.00415 -0.07354 0.06760 -0.02041 -0.00097 -0.00549 0.02026 0.03360 -0.08908 0.06342 -0.03589 0.09042 0.30703 0.06655 -0.17122 -0.04906 0.10807 0.73877 -0.63368 0.04673 0.10262 0.45327 -0.36669 -0.01375 0.46817 -0.21390 1.60887 -0.12470 0.63345 -0.55748 0.27997 -0.17150 -0.43577 0.09779 -0.11418 0.09810 0.14236 -0.30522 0.04048 -0.21518 -0.00829 -0.10413 -0.41007 0.09952 -0.06491 -0.33270 -0.01225 0.17901 -0.12206 -0.02899 -0.04493 0.31393 0.21422 0.18995 -0.39447 -0.02708 -0.30356 -0.14231 -0.11815 0.10442 -0.17634 -0.13536 0.45200 -0.02032 -0.01477 -0.08874 -0.20346 -0.19835 -0.09135 -0.07375 0.16650 -0.00368 0.01613 0.14752 0.25752 -1.80692 -0.25635 0.01207 0.08249 -0.08105 0.18261 -0.20744 0.21408 -0.29307 0.12709 -0.21239 -1.12622 -0.21998 1.70360 0.11571 -0.10855 0.12596 -0.24961 -0.07241 0.11311 0.08126 0.15741 0.45576 0.16270 0.05922 -0.06377 -0.01318 0.00600 -0.02520 -0.18277 0.00824 -0.00125 -0.01065 0.00806 0.02547 -0.02702 0.00257 -0.00648 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13243 0.85923 0.97421 0.82652 1.30461 1.07878 1.03145 0.42701 0.18740 0.35569 1.13243 0.85926 0.97297 0.82301 1.20179 1.15342 1.06313 0.34083 0.28705 0.36646 1.15922 0.83108 0.82491 0.75297 0.94168 0.96258 1.18634 0.12702 0.14529 0.46048 1.15924 0.83102 0.82752 0.69641 0.96482 0.96681 1.14265 0.09900 0.09038 0.44054 1.17434 0.81403 0.73116 0.61837 0.90022 0.76297 0.93782 0.06394 -0.01742 0.18470 1.17429 0.81417 0.72391 0.63910 0.86322 0.93300 0.87187 0.03944 0.24635 0.13458 1.17434 0.81419 0.72529 0.54487 0.86224 0.85875 0.88885 0.06612 0.00643 0.09250 1.17450 0.81398 0.79036 0.23416 0.87842 0.88426 0.74146 0.09196 0.08055 0.14940 1.17422 0.81432 0.72614 0.68609 0.91915 0.91485 0.88884 0.21757 0.21231 0.15976 1.17422 0.81432 0.72560 0.69099 0.92677 0.87754 0.92036 0.25164 0.13060 0.22283 1.17446 0.81443 0.79371 0.11906 0.86839 0.86069 0.78478 0.12226 0.12247 0.15344 1.17423 0.81446 0.73427 0.69887 0.76917 0.95930 0.96430 0.08500 0.18676 0.21756 0.50458 0.24609 0.51190 0.26116 0.50802 0.24996 0.51184 0.28070 0.49375 0.17908 0.51624 0.27586 0.51412 0.25438 0.51403 0.26397 0.51658 0.26290 0.51325 0.25678 0.51639 0.26839 0.50541 0.23870 0.50532 0.23985 0.50960 0.24504 2.8000 0.0170 -0.6195 2.8678 -66.4575 -86.2176 -71.6119 -7.9893 -0.9989 -1.3299 8.3049 -11.4553 3.1504 -7.9893 -0.9989 -1.3299 -26.1125 1.3935 0.1314 22.2716 28.5640 0.8521 -7.2271 3.8831 -4.6215 3.7582 -2159.8308 -818.9910 -189.2173 -73.3401 -15.3551 -21.8629 -50.0615 -14.0705 -32.7905 -557.3707 -412.4836 -157.0022 -22.6529 -7.2195 2.2633 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 0 156.09779999999995 AuxInfo=1/0/N:9,10,12,6,7,5,8,11,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1NNCCCC3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s2s3s4;s4;s5;s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711079 0.000000 3.569114 2.383489 0.000000 2.369618 2.396044 2.252547 0.000000 2.510190 3.615096 1.474210 2.368836 0.000000 3.107781 4.706014 2.561422 3.525754 1.550864 0.000000 4.473343 5.714344 3.400143 4.895346 2.629601 1.555454 0.000000 1.256912 3.552227 2.341366 1.396593 1.548903 2.563604 3.956416 0.000000 4.701336 6.629400 4.249483 5.560064 3.223795 2.573192 1.548020 4.430476 0.000000 5.474201 5.416865 3.260472 5.267862 3.152833 2.591827 1.548724 4.664293 2.549804 0.000000 3.565320 1.254890 1.385792 1.440143 2.395407 3.566405 4.670021 2.353638 5.511303 4.610683 0.000000 2.990067 2.966114 3.657173 1.463479 3.796240 4.853748 6.294750 2.538123 6.927708 6.716220 2.549094 0.000000 2.855569 4.262899 2.135642 3.059432 1.108901 2.186049 2.755639 2.158050 2.805163 3.260409 3.100045 4.416136 0.000000 3.553897 4.462427 2.670448 3.556888 2.166852 1.107680 2.197503 2.916875 3.522206 2.883845 3.472378 4.786005 3.074767 0.000000 2.663783 5.421939 3.424623 3.807346 2.149336 1.107748 2.180924 2.604140 2.742381 3.531875 4.224466 4.963416 2.612441 1.783491 0.000000 5.074041 6.481545 4.280973 5.641366 3.529811 2.140737 1.110188 4.690560 2.157069 2.158029 5.471522 6.974726 3.789475 2.423198 2.483603 0.000000 4.537022 2.707720 1.016797 3.224498 2.217455 2.971679 3.385167 3.334388 4.309478 2.783104 2.103831 4.574872 2.665228 3.012803 3.989619 4.252063 0.000000 4.519874 6.257673 3.933128 5.235323 2.974893 2.896470 2.211775 4.173309 1.106903 2.833844 5.160539 6.596061 2.222422 3.931792 3.159415 3.098094 4.013106 0.000000 4.411817 7.133785 4.810771 5.723622 3.551180 2.798684 2.204972 4.443073 1.105245 3.519720 5.940416 6.980465 3.172524 3.768895 2.507581 2.515076 5.060226 1.786807 0.000000 5.804815 7.494262 5.116203 6.603590 4.242989 3.532621 2.197477 5.517940 1.105532 2.787251 6.438458 7.994916 3.793499 4.360718 3.746601 2.494246 5.006631 1.779648 1.788756 0.000000 5.390676 4.969058 2.850375 4.975370 2.941648 2.949775 2.207685 4.481815 2.786640 1.108378 4.212175 6.430643 2.816605 3.399301 3.917163 3.093980 2.270485 2.617464 3.820295 3.097028 0.000000 6.463408 6.443364 4.335572 6.366734 4.204856 3.541862 2.196879 5.720853 2.820074 1.105222 5.688838 7.818099 4.178116 3.836142 4.358511 2.466592 3.774951 3.216737 3.824055 2.604567 1.775117 0.000000 5.701796 5.011628 3.156299 5.168396 3.390285 2.805265 2.211207 4.787351 3.523659 1.106505 4.364247 6.557538 3.801734 2.659254 3.832673 2.548824 2.576811 3.843856 4.384972 3.819634 1.800202 1.785500 0.000000 4.037597 2.491087 3.908726 2.081088 4.416331 5.512997 6.889470 3.400902 7.630079 7.096400 2.581328 1.101815 5.062707 5.326264 5.783030 7.584086 4.682682 7.270135 7.800381 8.658728 6.755290 8.194156 6.818732 0.000000 3.016504 3.721466 4.262581 2.118983 4.220317 4.982861 6.509256 2.862482 7.215462 7.083953 3.271323 1.103319 4.959329 4.784639 4.932376 7.041723 5.194156 7.031798 7.150280 8.296853 6.958867 8.181059 6.869059 1.804809 0.000000 3.047964 3.718273 4.264712 2.119059 4.226496 5.401897 6.796103 2.876144 7.208261 7.291166 3.270100 1.103235 4.610017 5.522706 5.399418 7.541851 5.201248 6.762476 7.188022 8.285545 6.913124 8.373518 7.271151 1.804398 1.791136 0.000000 1.6151954 0.5741129 0.4488756 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4759 LenP2D= 16439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.05D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -572.148313047935 -571.972384315462 0.175928732473 -572.386892185310 -0.414507869848 -572.488542349146 -0.101650163837 -572.499215686103 -0.010673336957 -572.503841690615 -0.004626004511 -572.504035078632 -0.000193388018 -572.504056654320 -0.000021575688 -572.504059441186 -0.000002786866 -572.504206742894 -0.000147301708 -572.504206746620 -0.000000003726 -572.504206935806 -0.000000189186 -572.504206968631 -0.000000032825 -572.504206989920 -0.000000021289 -572.504206990550 -0.000000000630 -572.504206990570 -0.000000000020 -572.504206990579 -0.000000000009 -572.504206991 17 5.701194461830e+02 -2.813325478946e+03 9.318333210046e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10161243e+00 6.69275362e-03 -2.43739804e-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 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001484650 0.075646104 0.005685179 -0.044308611 -0.051472188 -0.015428424 -0.009541044 0.020979507 -0.007655928 0.002929919 -0.000799733 0.001126003 -0.005996363 -0.007888050 0.013278752 0.006939474 0.010481795 -0.009872987 0.004392994 0.003410348 -0.009104507 -0.008007113 -0.080016855 -0.004195295 0.003814742 0.003282644 0.000395079 0.004494516 -0.002677061 -0.000360852 0.049410112 0.046368931 0.018673838 0.001794031 -0.000687854 -0.001783167 -0.005593466 0.003039205 -0.010634599 -0.002746527 -0.002002344 0.001258478 -0.000150001 -0.002571484 0.003315307 -0.004126027 -0.001825050 0.005682257 -0.001678617 -0.006413461 0.001286554 -0.002470419 -0.002112211 0.005330322 -0.001039166 0.006055598 -0.001322287 0.005854536 -0.002126211 0.000766306 -0.003576903 -0.001252924 0.006676332 0.005151679 -0.001096694 0.000721224 -0.003057324 -0.004065363 -0.006706748 0.003063965 -0.000437743 0.001376025 0.002961984 -0.001798391 0.001005597 -0.000001021 -0.000020515 0.000487542 0.080016855 0.017511652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.516681003600 -572.516695622666 -0.000014619065 -572.516695611166 0.000000011500 -572.516695626380 -0.000000015215 -572.516695627149 -0.000000000768 -572.516695627262 -0.000000000114 -572.516695627249 0.000000000013 -572.516695627263 -0.000000000014 -572.516695627 8 5.697782623763e+02 -2.802698217792e+03 9.267291138582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -18.757782 -18.750432 -14.057825 -14.039240 -10.040583 -10.018961 -9.968719 -9.935342 -9.920437 -9.912622 -9.900212 -9.893707 -0.989449 -0.960899 -0.900487 -0.843625 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1.118481 1.122519 1.145688 1.155941 1.206447 1.231613 1.277009 1.324463 1.379949 1.393189 1.501506 1.645101 1.690501 22.347487 22.418448 22.508853 22.535755 22.600716 22.613730 22.638677 22.663850 31.444983 31.504432 41.532916 41.546111 29.117339 29.117766 22.044429 22.045047 15.959187 15.956118 15.957577 15.957595 15.960169 15.957165 15.957154 15.957120 2.205527 2.625661 2.313117 2.021988 1.402522 1.642736 1.532735 1.353259 1.626153 1.658970 1.550706 1.358189 1.353152 1.402435 1.323141 1.270508 1.109233 1.222205 1.498993 1.150574 2.156414 1.633093 1.461810 1.703107 1.103131 1.385995 1.229852 1.268062 1.304787 1.263176 2.320705 2.118420 1.925916 2.406194 2.197896 2.294853 1.406210 1.142187 1.169949 1.533546 1.345903 1.475152 1.178027 1.239651 1.188484 1.415192 1.167371 1.082308 1.326366 1.344481 1.114489 1.072444 1.462374 1.455094 1.551249 1.458497 1.622800 1.341397 1.443951 1.572216 2.036657 1.872543 1.591990 1.800114 1.578030 1.572944 1.419102 1.487604 1.756844 1.844560 1.781880 1.789869 2.181595 1.916441 2.122482 2.122766 1.896498 2.595601 1.986483 1.777148 2.255532 2.964150 2.253738 2.950823 2.378128 2.045508 2.356502 1.946933 2.298735 2.233149 2.359285 2.557368 2.665694 2.580773 2.662270 2.557790 2.880046 2.923499 2.758336 2.927442 2.913924 2.840441 3.087966 2.934045 2.837250 2.944170 2.730815 2.729612 2.582704 2.752688 2.592024 2.647926 2.708200 2.715898 2.644330 2.733718 2.675249 2.726962 3.247010 2.887681 3.635895 3.704504 5.136515 5.169969 57.398355 57.411808 57.411527 57.392841 57.400824 57.396602 57.390461 57.371965 80.072471 80.076109 105.846011 105.843227 5.697782623763D+02 PT2109.300S 2018-03-15T08:46:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C H H H H H H H H H H H H H H -0.177348 -0.200342 -0.391561 -0.218392 -0.170125 -0.439928 -0.033585 0.160953 -0.713251 -0.734872 0.186317 -0.603943 0.249323 0.226934 0.242018 0.207459 0.327170 0.207891 0.231502 0.222000 0.220514 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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 -18.75778 -18.75043 -14.05783 -14.03924 -10.04058 -10.01896 -9.96872 -9.93534 -9.92044 -9.91262 -9.90021 -9.89371 -0.98945 -0.96090 -0.90049 -0.84363 -0.74865 -0.69611 -0.67134 -0.62874 -0.61241 -0.57879 -0.53908 -0.51540 -0.47722 -0.45640 -0.43864 -0.43124 -0.40763 -0.39680 -0.39229 -0.37992 -0.37554 -0.36624 -0.35772 -0.35570 -0.35032 -0.33858 -0.32895 -0.30201 -0.29869 -0.29466 -0.24139 -0.23904 -0.22826 -0.21847 -0.05714 0.00454 0.04126 0.07500 0.07719 0.08263 0.09351 0.09666 0.11169 0.12071 0.12969 0.13330 0.14059 0.14454 0.15280 0.15840 0.16905 0.17119 0.17491 0.18647 0.18835 0.19479 0.20649 0.21568 0.21737 0.23344 0.24477 0.25807 0.27027 0.28430 0.29360 0.30009 0.30508 0.32150 0.32664 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0.23949 -0.13617 -1.05006 -0.12905 0.74120 0.06758 1.02078 -0.50091 -0.06834 0.21659 0.55854 -0.08173 -0.63788 -0.62997 1.74538 0.03958 0.28587 0.06036 -0.82706 0.28461 -0.23988 0.03045 -0.20048 0.22929 -0.00837 -0.12189 0.34471 0.10919 0.05666 -0.00781 -0.01708 0.00234 0.00344 -0.17622 0.00859 0.00504 0.01027 0.00427 0.01891 -0.03477 0.00519 -0.00100 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13253 0.85915 0.97687 0.85272 1.30838 1.03718 1.02817 0.44564 0.20987 0.37249 1.13252 0.85919 0.97543 0.84600 1.18450 1.12893 1.06770 0.35725 0.30674 0.39047 1.15909 0.83123 0.81708 0.72172 0.95778 0.97189 1.20054 0.13342 0.15026 0.46810 1.15921 0.83103 0.82864 0.68466 0.97822 0.96963 1.13987 0.07956 0.08193 0.43442 1.17433 0.81404 0.73352 0.59780 0.90387 0.75955 0.94201 0.04663 -0.01323 0.19292 1.17431 0.81418 0.72518 0.64235 0.85240 0.93031 0.87474 0.03988 0.20248 0.14791 1.17436 0.81419 0.72488 0.55781 0.86091 0.85181 0.88804 0.07012 0.01126 0.08304 1.17453 0.81403 0.78849 0.26026 0.87458 0.87320 0.73836 0.08659 0.06761 0.16200 1.17426 0.81434 0.72491 0.69462 0.91054 0.91166 0.88110 0.21536 0.21872 0.16090 1.17426 0.81435 0.72430 0.70138 0.92091 0.86976 0.91199 0.24441 0.13440 0.22406 1.17449 0.81445 0.79337 0.10809 0.86376 0.85191 0.78236 0.12977 0.11810 0.15719 1.17422 0.81444 0.73544 0.69739 0.76713 0.96953 0.96411 0.08909 0.17977 0.21268 0.50992 0.23173 0.51158 0.26913 0.50884 0.25195 0.51628 0.27253 0.48838 0.16840 0.51190 0.28320 0.51072 0.26220 0.51040 0.27127 0.51314 0.28636 0.51024 0.26485 0.51095 0.26942 0.50417 0.23323 0.50881 0.24319 0.50882 0.24359 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 O O N N C C C C C C C C H H H H H H H H H H H H H H -0.223006 -0.248743 -0.411126 -0.187188 -0.151448 -0.403737 -0.036405 0.160340 -0.706417 -0.719800 0.206516 -0.603787 0.258346 0.219289 0.239210 0.211191 0.343220 0.204903 0.227078 0.218324 0.200504 0.224915 0.219630 0.262597 0.248003 0.247593 0.00000 1.21739740e+00 -1.57559810e-01 -2.57658113e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0943 -0.4005 -0.0655 3.1208 -67.4365 -87.0746 -71.4223 -7.8772 -0.7246 -2.3665 7.8746 -11.7634 3.8888 -7.8772 -0.7246 -2.3665 -21.0944 -1.7268 2.2611 27.0563 29.3552 -0.2706 -6.6646 3.9312 -0.7039 3.0569 -2224.9540 -840.7196 -185.6761 -86.7645 -20.9899 -29.9690 -50.8201 -16.0879 -34.7995 -577.5025 -426.4636 -156.6942 -20.6410 -8.2440 -5.4145 0 -572.5166956 3.87E-9 3.951E-6 5.8545905,-8.7458274,2.891237,-5.8565059,-0.5387127,-1.759465 C01 [X(C8H14N2O2)] 1.2173974 -0.1575598 -0.0257658 @ -0.000003381 -0.000003630 -0.000008186 0.000000406 -0.000002337 0.000009187 0.000002389 0.000003387 0.000007337 0.000001182 0.000000564 0.000002023 -0.000002487 -0.000001285 -0.000000486 0.000000385 0.000001145 -0.000006181 -0.000001028 -0.000000358 -0.000001128 0.000004545 0.000003582 -0.000004296 0.000001385 0.000004001 -0.000003948 0.000003883 -0.000000353 0.000003211 0.000001467 0.000001105 0.000003617 -0.000001608 0.000000936 0.000005647 0.000001318 0.000004497 -0.000002247 -0.000001490 -0.000006516 -0.000000586 -0.000003345 -0.000003494 -0.000005654 -0.000000389 -0.000004004 -0.000001260 0.000001220 -0.000001398 0.000008678 -0.000000231 0.000007378 -0.000003491 -0.000000680 0.000005363 -0.000008721 0.000000535 0.000006362 -0.000003915 0.000000360 0.000003772 0.000006571 0.000001096 0.000000947 0.000004702 -0.000000130 -0.000002974 0.000005602 -0.000005801 -0.000005791 -0.000000127 0.000000270 -0.000008962 -0.000002494 0.000000128 -0.000001938 -0.000003855 156.09779999999995 AuxInfo=1/0/N:9,10,12,6,7,5,8,11,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1NNCCCC3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s2s3s4;s4;s5;s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000271878 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:9,10,12,6,7,5,8,11,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1NNCCCC3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s2s3s4;s4;s5;s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29154.inp" -scrdir="/scratch/" chk=000271878-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 000271878 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000182 0.000048 0.052972 0.017249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.753298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.6741475380 148 344 148 46 46 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 26 26 26 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 0 156.09779999999995 AuxInfo=1/0/N:9,10,12,6,7,5,8,11,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1NNCCCC3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s2s3s4;s4;s5;s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711078 0.000000 3.569114 2.383489 0.000000 2.369617 2.396044 2.252548 0.000000 2.510191 3.615096 1.474210 2.368837 0.000000 3.107781 4.706014 2.561422 3.525754 1.550864 0.000000 4.473343 5.714345 3.400143 4.895347 2.629601 1.555454 0.000000 1.256912 3.552227 2.341367 1.396593 1.548904 2.563604 3.956417 0.000000 4.701336 6.629400 4.249483 5.560064 3.223795 2.573191 1.548021 4.430476 0.000000 5.474200 5.416866 3.260472 5.267862 3.152832 2.591826 1.548724 4.664292 2.549803 0.000000 3.565320 1.254890 1.385792 1.440144 2.395407 3.566406 4.670021 2.353639 5.511303 4.610683 0.000000 2.990067 2.966113 3.657173 1.463478 3.796240 4.853748 6.294751 2.538123 6.927708 6.716220 2.549094 0.000000 2.855568 4.262899 2.135642 3.059432 1.108901 2.186049 2.755639 2.158051 2.805163 3.260409 3.100045 4.416135 0.000000 3.553896 4.462427 2.670448 3.556888 2.166852 1.107680 2.197503 2.916875 3.522206 2.883845 3.472378 4.786005 3.074767 0.000000 2.663783 5.421939 3.424624 3.807347 2.149336 1.107749 2.180924 2.604141 2.742380 3.531875 4.224467 4.963416 2.612441 1.783491 0.000000 5.074041 6.481545 4.280973 5.641366 3.529810 2.140737 1.110188 4.690560 2.157069 2.158029 5.471522 6.974726 3.789475 2.423198 2.483603 0.000000 4.537022 2.707721 1.016796 3.224498 2.217454 2.971679 3.385166 3.334388 4.309478 2.783104 2.103831 4.574872 2.665228 3.012803 3.989619 4.252062 0.000000 4.519873 6.257672 3.933127 5.235323 2.974892 2.896469 2.211775 4.173309 1.106903 2.833843 5.160538 6.596060 2.222422 3.931792 3.159414 3.098093 4.013104 0.000000 4.411816 7.133785 4.810771 5.723622 3.551180 2.798683 2.204972 4.443073 1.105245 3.519719 5.940415 6.980465 3.172523 3.768895 2.507580 2.515076 5.060225 1.786808 0.000000 5.804815 7.494262 5.116203 6.603590 4.242989 3.532621 2.197477 5.517940 1.105532 2.787251 6.438459 7.994917 3.793499 4.360718 3.746600 2.494246 5.006631 1.779648 1.788757 0.000000 5.390675 4.969058 2.850375 4.975370 2.941647 2.949775 2.207685 4.481815 2.786639 1.108378 4.212174 6.430643 2.816604 3.399301 3.917163 3.093980 2.270484 2.617463 3.820295 3.097028 0.000000 6.463408 6.443365 4.335571 6.366734 4.204855 3.541862 2.196879 5.720853 2.820074 1.105222 5.688838 7.818100 4.178116 3.836143 4.358511 2.466591 3.774951 3.216736 3.824056 2.604567 1.775117 0.000000 5.701796 5.011629 3.156298 5.168396 3.390284 2.805265 2.211206 4.787351 3.523659 1.106505 4.364247 6.557538 3.801734 2.659254 3.832673 2.548823 2.576811 3.843855 4.384972 3.819634 1.800203 1.785500 0.000000 4.037596 2.491086 3.908726 2.081088 4.416331 5.512997 6.889470 3.400902 7.630079 7.096400 2.581328 1.101815 5.062707 5.326264 5.783030 7.584086 4.682683 7.270135 7.800380 8.658729 6.755290 8.194157 6.818732 0.000000 3.016503 3.721466 4.262581 2.118982 4.220317 4.982861 6.509256 2.862481 7.215461 7.083952 3.271322 1.103319 4.959329 4.784638 4.932376 7.041723 5.194156 7.031797 7.150279 8.296853 6.958866 8.181059 6.869058 1.804808 0.000000 3.047964 3.718273 4.264713 2.119059 4.226497 5.401897 6.796103 2.876143 7.208261 7.291166 3.270100 1.103235 4.610017 5.522705 5.399418 7.541851 5.201249 6.762476 7.188022 8.285546 6.913124 8.373519 7.271151 1.804398 1.791135 0.000000 C8H14N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:9,10,12,6,7,5,8,11,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,12.1/rA:26O1O1NNCCCC3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s2s3s4;s4;s5;s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6151956 0.5741128 0.4488756 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= 5050 NPrTT= 25494 LenC2= 4759 LenP2D= 16439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.05D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -572.156455692929 -571.883552605333 0.272903087596 -572.375254941674 -0.491702336342 -572.502039849273 -0.126784907599 -572.510330850673 -0.008291001400 -572.516280712495 -0.005949861822 -572.516697445728 -0.000416733233 -572.516734270121 -0.000036824393 -572.516738437991 -0.000004167870 -572.516721829757 0.000016608233 -572.516721448555 0.000000381202 -572.516722036508 -0.000000587953 -572.516722044773 -0.000000008265 -572.516722071024 -0.000000026252 -572.516722072257 -0.000000001233 -572.516722072288 -0.000000000030 -572.516722072310 -0.000000000023 -572.516722072304 0.000000000006 -572.516722072 18 5.697781990435e+02 -2.802698079326e+03 9.267290106726e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.79D-15 1.23D-09 XBig12= 1.58D+02 6.79D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.79D-15 1.23D-09 XBig12= 6.25D+01 2.11D+00. 78 vectors produced by pass 2 Test12= 5.79D-15 1.23D-09 XBig12= 1.57D-01 4.64D-02. 78 vectors produced by pass 3 Test12= 5.79D-15 1.23D-09 XBig12= 9.66D-05 8.95D-04. 41 vectors produced by pass 4 Test12= 5.79D-15 1.23D-09 XBig12= 1.41D-08 1.35D-05. 5 vectors produced by pass 5 Test12= 5.79D-15 1.23D-09 XBig12= 1.47D-12 1.25D-07. 1 vectors produced by pass 6 Test12= 5.79D-15 1.23D-09 XBig12= 3.29D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 359 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.881 -5.381 110.101 -2.051 -0.067 73.065 192.395 -27.202 215.954 -4.528 -1.269 119.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT998.700S 2018-03-15T08:51:14.000+01:00 -18.75779 -18.75044 -14.05782 -14.03925 -10.04059 -10.01896 -9.96872 -9.93534 -9.92044 -9.91262 -9.90021 -9.89371 -0.98945 -0.96090 -0.90049 -0.84363 -0.74865 -0.69610 -0.67134 -0.62874 -0.61241 -0.57879 -0.53909 -0.51540 -0.47722 -0.45640 -0.43864 -0.43125 -0.40763 -0.39680 -0.39229 -0.37992 -0.37555 -0.36624 -0.35773 -0.35570 -0.35032 -0.33858 -0.32895 -0.30201 -0.29869 -0.29466 -0.24140 -0.23904 -0.22826 -0.21848 -0.05714 0.00453 0.04126 0.07501 0.07718 0.08263 0.09350 0.09666 0.11169 0.12071 0.12969 0.13329 0.14059 0.14454 0.15278 0.15840 0.16904 0.17118 0.17491 0.18647 0.18835 0.19478 0.20647 0.21567 0.21735 0.23342 0.24476 0.25806 0.27027 0.28427 0.29358 0.30006 0.30506 0.32150 0.32666 0.32927 0.34681 0.36156 0.36772 0.37811 0.38554 0.40547 0.42140 0.43124 0.43688 0.45061 0.46168 0.48412 0.49900 0.51503 0.51945 0.58255 0.58431 0.59807 0.61768 0.66760 0.70199 0.75177 0.78289 0.78420 0.79543 0.81682 0.84888 0.85991 0.87743 0.91028 0.92035 0.92824 0.94800 0.95837 0.97952 1.02016 1.03746 1.05478 1.06453 1.07123 1.11152 1.11849 1.12252 1.14569 1.15592 1.20644 1.23159 1.27701 1.32446 1.37995 1.39318 1.50151 1.64508 1.69050 22.34748 22.41845 22.50885 22.53575 22.60072 22.61373 22.63868 22.66386 31.44498 31.50443 41.53291 41.54611 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 O O N N C C C C C C C C H H H H H H H H H H H H H H -0.222951 -0.248672 -0.411027 -0.187008 -0.151664 -0.403493 -0.036307 0.160203 -0.706624 -0.719869 0.206303 -0.603725 0.258369 0.219234 0.239166 0.211181 0.343228 0.204947 0.227122 0.218351 0.200521 0.224914 0.219639 0.262586 0.247994 0.247579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.222951 -0.248672 -0.067798 -0.187008 0.106705 0.054907 0.174874 0.160203 -0.056203 -0.074794 0.206303 0.154435 0.00000 1.21597711e+00 1.70412037e-01 2.01153117e-02 1.28881076e+02 -5.38061756e+00 1.10101246e+02 -2.05078623e+00 -6.68050980e-02 7.30645991e+01 -0.0004 0.0003 0.0006 7.4471 9.0406 11.9457 44.6250 62.4705 79.8023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.3838 62.4678 79.7927 94.3998 143.7797 160.5301 195.5253 218.0849 237.9896 259.7405 287.3922 329.8851 358.7669 369.9736 421.8723 479.2016 506.8996 579.4662 607.5298 630.9769 691.8619 714.9987 768.6961 808.0407 868.3310 915.7586 932.6435 954.0447 965.2203 998.9372 1049.3554 1085.8010 1122.7578 1132.0576 1134.3107 1178.4755 1195.1924 1231.6669 1235.2166 1253.3008 1305.5559 1316.7157 1343.8429 1350.7438 1365.6647 1376.1180 1380.6521 1398.5122 1441.1962 1453.9646 1467.2620 1472.4962 1479.3890 1485.3039 1486.2983 1497.8887 1651.0428 1717.1643 2962.3350 2968.4160 2974.6697 2983.8816 2989.7343 3000.8493 3046.2306 3053.1092 3065.3223 3070.6252 3077.8873 3091.3376 3119.2907 3621.8333 3.2912 3.4039 1.0795 2.9914 4.8303 4.1079 3.6977 1.1460 3.6938 3.3313 1.0614 2.9230 4.0538 2.7769 2.4175 1.1629 2.3786 9.1134 3.2004 5.7639 6.6146 10.5502 3.8460 3.6972 1.8912 1.2766 2.2624 1.6904 1.8383 2.1339 1.9184 3.1929 1.8198 1.3128 1.8701 2.7970 1.9285 1.6609 1.2774 2.3156 1.7245 1.4753 1.4586 1.4449 1.7214 3.1805 1.2298 1.2214 1.3738 1.0829 1.0467 1.0417 1.0542 1.0673 1.0514 1.0542 11.0366 9.6464 1.0403 1.0726 1.0375 1.0752 1.0726 1.0330 1.1025 1.0983 1.0982 1.0990 1.0998 1.1023 1.1017 1.0799 0.0038 0.0078 0.0040 0.0157 0.0588 0.0624 0.0833 0.0321 0.1233 0.1324 0.0517 0.1874 0.3074 0.2240 0.2535 0.1573 0.3601 1.8030 0.6960 1.3521 1.8655 3.1778 1.3390 1.4223 0.8401 0.6307 1.1595 0.9065 1.0091 1.2546 1.2446 2.2179 1.3516 0.9913 1.4176 2.2887 1.6231 1.4845 1.1483 2.1430 1.7318 1.5070 1.5520 1.5532 1.8915 3.5486 1.3812 1.4074 1.6812 1.3488 1.3277 1.3307 1.3594 1.3873 1.3684 1.3935 17.7256 16.7587 5.3785 5.5687 5.4091 5.6404 5.6490 5.4806 6.0277 6.0322 6.0800 6.1050 6.1386 6.2062 6.3156 8.3466 0.1487 0.5662 0.1134 1.0752 2.3669 4.6148 0.3265 0.0071 5.4882 5.9474 0.2471 5.5259 14.9976 7.3644 7.6764 116.7022 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