Gaussian 09 GINC-KIMIK2035 CBGUSER 000230656 EM64L-G09RevD.01 4-Jan-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 233.16030319999987 0 1 AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28FNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22620.inp" -scrdir="/scratch/" chk=000230656.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 000230656 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 19 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 13 13 14 14 15 15 16 16 18 17 7 8 11 10 11 8 17 12 17 12 27 28 9 19 20 10 13 14 12 21 15 22 16 23 18 24 18 25 26 1.3215 1.4754 1.3927 1.4338 1.4028 1.3384 1.3793 1.3587 1.3824 1.3725 1.3664 1.0091 1.0095 1.5104 1.1144 1.1222 1.4424 1.4025 1.4012 1.43 1.0811 1.397 1.0934 1.3982 1.0878 1.3991 1.0895 1.3984 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 10 8 12 12 12 27 2 2 2 9 9 19 2 2 4 7 7 13 3 3 8 2 2 3 5 5 6 9 9 15 9 9 16 13 13 18 14 14 18 1 1 4 15 15 16 2 2 2 3 4 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 11 17 17 27 28 28 9 19 20 19 20 20 4 10 10 13 14 14 8 12 12 3 21 21 6 10 10 15 22 22 16 23 23 18 24 24 18 25 25 4 5 5 16 26 26 126.1555 127.3508 106.2819 105.8076 111.5512 116.9457 120.825 120.278 118.89 110.9587 108.9094 108.5351 111.7632 110.056 106.467 129.7022 105.7584 124.5331 119.567 120.311 120.1215 109.9986 132.4877 117.5137 112.1255 121.6126 126.26 118.3011 118.9714 122.7273 119.8101 119.9734 120.216 119.7792 120.4991 119.7216 120.1464 119.8131 120.0405 120.1649 119.8521 119.9829 115.2705 114.2447 130.4845 119.9774 119.9973 120.0253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 10 10 17 17 8 8 17 17 12 12 27 27 28 28 2 2 19 19 20 20 2 2 4 4 7 7 14 14 7 7 13 13 3 3 8 8 9 9 22 22 9 9 23 23 13 13 24 24 14 14 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 11 11 8 8 17 17 12 12 17 17 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 9 19 20 9 19 20 4 10 4 10 3 21 3 21 8 12 2 21 2 10 1 5 6 10 1 4 5 10 5 10 13 14 13 14 13 14 3 12 3 12 15 22 15 22 16 23 16 23 5 6 5 6 18 24 18 24 18 25 18 25 16 26 16 26 15 26 15 26 -91.0763 145.4947 29.9714 82.8998 -40.5292 -156.0526 -4.3031 176.5977 -179.3172 1.5836 -176.6353 3.8414 -1.6996 178.777 0.0276 179.9763 1.0187 -179.4847 -178.7309 0.2167 -179.9561 -0.194 179.8315 -0.0324 179.8733 0.1093 0.417 -179.7245 179.4445 -0.6969 74.8274 -105.4359 -163.3975 16.3391 -45.3197 134.417 -1.0541 178.9886 179.7872 -0.1701 179.5993 -0.6716 -0.1379 179.5912 -179.4606 0.4411 0.2746 -179.8237 -179.8813 0.2611 0.0644 -179.7933 -0.0579 179.9248 -179.7863 0.1963 -0.2163 179.8685 179.8813 -0.0339 0.1163 -179.9256 -179.8663 0.0918 0.0214 -179.9367 179.9365 -0.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7398 LenP2D= 24707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00635 0.01146 0.01487 0.01655 0.01692 0.01711 0.01845 0.01942 0.02070 0.02085 0.02093 0.02105 0.02106 0.02110 0.02111 0.02117 0.02119 0.02136 0.02137 0.04084 0.04887 0.05119 0.06422 0.06756 0.10291 0.13302 0.15197 0.15888 0.15985 0.16000 0.16000 0.16000 0.16014 0.16025 0.21952 0.21981 0.22033 0.22916 0.23678 0.24313 0.24630 0.24847 0.24999 0.25000 0.25021 0.25128 0.27933 0.31507 0.32039 0.32272 0.33094 0.34420 0.34872 0.34934 0.34943 0.35031 0.35278 0.35895 0.37946 0.40175 0.41514 0.41691 0.41780 0.43345 0.45410 0.45793 0.45844 0.46069 0.46090 0.46305 0.47225 0.48399 0.51249 0.51645 0.52490 0.53614 0.59870 RFO step: Lambda=-6.98148669D-08. 1 2 0.00132018 0.00000065 0.00000037 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D67 D68 2.64001 2.80255 2.63375 2.65594 2.65813 2.54424 2.58543 2.54616 2.59963 2.54913 2.57992 1.92373 1.92375 2.88271 2.08631 2.08691 2.68650 2.68125 2.67609 2.69663 2.05602 2.66778 2.07248 2.67214 2.07433 2.67469 2.07029 2.67117 2.07047 2.07060 2.19066 2.23806 1.85379 1.81257 1.92532 2.04715 2.08211 2.08903 2.11204 1.97813 1.87752 1.85135 1.93491 1.92924 1.88854 2.23746 1.84227 2.20345 2.09316 2.10630 2.08372 1.93743 2.31319 2.03257 1.97867 2.12575 2.17877 2.07366 2.07093 2.13860 2.09732 2.08293 2.10293 2.10213 2.09106 2.08998 2.09842 2.09057 2.09419 2.09362 2.09382 2.09574 2.00060 1.99564 2.28694 2.09113 2.09639 2.09566 -1.56769 2.57010 0.55224 1.52893 -0.61646 -2.63432 -0.03005 3.11404 -3.13486 0.00923 -3.11307 0.02968 -0.00959 3.13316 0.00081 -3.14152 0.00540 -3.13739 -3.13339 0.00522 3.14157 -0.00481 -3.14078 0.00026 3.13913 0.00231 0.00146 -3.13956 3.13909 -0.00193 1.29375 -1.85104 -2.87606 0.26234 -0.78189 2.35651 -0.00649 3.13571 3.13754 -0.00345 -3.13729 0.00334 0.00746 -3.13509 3.13897 -0.00735 -0.00580 3.13107 -3.14049 0.00053 0.00033 3.14135 -0.00410 -3.14116 3.13847 0.00141 0.00075 3.13932 -3.13612 0.00245 -0.00100 -3.13897 3.13605 -0.00193 0.00267 3.14065 -3.13589 0.00209 0.00005 -0.00002 0.00009 0.00001 0.00009 0.00003 -0.00005 -0.00001 -0.00007 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 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 0.00000 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 0.00007 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00006 -0.00007 -0.00004 -0.00008 0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00008 -0.00006 0.00008 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00006 0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 -0.00003 0.00013 0.00002 0.00014 0.00003 -0.00006 -0.00001 -0.00009 0.00002 0.00003 0.00001 -0.00001 0.00009 0.00000 -0.00002 -0.00004 0.00004 0.00004 0.00007 0.00004 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00011 -0.00017 0.00005 0.00009 0.00010 0.00004 -0.00008 -0.00007 0.00015 0.00005 -0.00008 -0.00005 -0.00003 -0.00002 0.00014 0.00002 0.00001 -0.00003 0.00007 0.00000 -0.00007 -0.00006 0.00009 -0.00002 -0.00009 -0.00007 0.00016 -0.00003 0.00002 0.00001 0.00003 -0.00005 0.00002 0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00003 -0.00011 -0.00001 0.00002 -0.00001 0.00137 0.00144 0.00134 0.00119 0.00126 0.00116 -0.00026 -0.00015 -0.00011 0.00000 0.00009 0.00022 -0.00006 0.00007 -0.00009 -0.00001 0.00009 -0.00005 0.00001 -0.00012 0.00007 0.00005 0.00000 -0.00007 0.00002 0.00003 -0.00002 0.00004 -0.00003 0.00003 0.00084 0.00090 0.00074 0.00080 0.00088 0.00094 0.00006 -0.00001 0.00016 0.00009 0.00004 -0.00017 -0.00002 -0.00022 -0.00006 -0.00007 0.00000 -0.00001 -0.00008 -0.00014 0.00001 -0.00006 0.00002 -0.00001 0.00022 0.00019 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00012 -0.00003 0.00013 0.00000 0.00015 0.00004 -0.00007 -0.00003 -0.00010 0.00001 0.00004 0.00002 0.00000 0.00009 -0.00001 -0.00003 -0.00004 0.00005 0.00005 0.00008 0.00004 0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 0.00011 -0.00015 0.00004 0.00004 0.00010 0.00006 -0.00011 -0.00008 0.00019 0.00006 -0.00010 -0.00005 -0.00005 -0.00003 0.00018 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00008 -0.00003 0.00009 -0.00005 -0.00005 -0.00010 0.00014 -0.00001 0.00001 0.00000 0.00003 -0.00006 0.00003 0.00007 -0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00009 0.00003 -0.00012 -0.00001 0.00002 -0.00001 0.00131 0.00141 0.00128 0.00112 0.00122 0.00108 -0.00024 -0.00017 -0.00008 -0.00001 0.00006 0.00024 -0.00010 0.00008 -0.00018 -0.00007 0.00017 -0.00001 -0.00003 -0.00011 0.00009 0.00004 -0.00003 -0.00006 -0.00001 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00083 0.00089 0.00071 0.00077 0.00088 0.00094 0.00012 0.00003 0.00018 0.00009 0.00004 -0.00016 -0.00002 -0.00022 -0.00006 -0.00008 0.00000 -0.00002 -0.00011 -0.00015 0.00000 -0.00003 0.00002 -0.00001 0.00022 0.00019 0.00002 0.00000 0.00004 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00004 2.64013 2.80252 2.63388 2.65594 2.65828 2.54428 2.58536 2.54613 2.59953 2.54913 2.57997 1.92375 1.92374 2.88280 2.08631 2.08688 2.68646 2.68130 2.67614 2.69670 2.05606 2.66781 2.07248 2.67215 2.07437 2.67470 2.07030 2.67120 2.07048 2.07061 2.19077 2.23791 1.85383 1.81261 1.92542 2.04722 2.08200 2.08895 2.11223 1.97819 1.87743 1.85130 1.93486 1.92921 1.88871 2.23746 1.84227 2.20345 2.09324 2.10631 2.08364 1.93740 2.31327 2.03251 1.97862 2.12565 2.17891 2.07364 2.07094 2.13860 2.09736 2.08287 2.10296 2.10220 2.09101 2.08997 2.09843 2.09055 2.09419 2.09360 2.09383 2.09575 2.00068 1.99568 2.28682 2.09112 2.09641 2.09565 -1.56638 2.57150 0.55352 1.53005 -0.61525 -2.63323 -0.03029 3.11386 -3.13494 0.00921 -3.11301 0.02991 -0.00969 3.13323 0.00063 -3.14159 0.00557 -3.13740 -3.13342 0.00512 -3.14153 -0.00477 -3.14081 0.00020 3.13913 0.00235 0.00146 -3.13953 3.13908 -0.00190 1.29458 -1.85015 -2.87535 0.26311 -0.78101 2.35744 -0.00637 3.13574 3.13772 -0.00335 -3.13724 0.00319 0.00744 -3.13531 3.13891 -0.00743 -0.00580 3.13105 -3.14061 0.00038 0.00033 3.14132 -0.00408 -3.14117 3.13868 0.00160 0.00077 3.13932 -3.13608 0.00246 -0.00100 -3.13901 3.13608 -0.00193 0.00265 3.14067 -3.13589 0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.005074 0.001320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.568843e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 13 13 14 14 15 15 16 16 18 17 7 8 11 10 11 8 17 12 17 12 27 28 9 19 20 10 13 14 12 21 15 22 16 23 18 24 18 25 26 1.397 1.483 1.3937 1.4055 1.4066 1.3464 1.3682 1.3474 1.3757 1.3489 1.3652 1.018 1.018 1.5255 1.104 1.1043 1.4216 1.4189 1.4161 1.427 1.088 1.4117 1.0967 1.414 1.0977 1.4154 1.0956 1.4135 1.0956 1.0957 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 10 8 12 12 12 27 2 2 2 9 9 19 2 2 4 7 7 13 3 3 8 2 2 3 5 5 6 9 9 15 9 9 16 13 13 18 14 14 18 1 1 4 15 15 16 2 2 2 3 4 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 11 17 17 27 28 28 9 19 20 19 20 20 4 10 10 13 14 14 8 12 12 3 21 21 6 10 10 15 22 22 16 23 23 18 24 24 18 25 25 4 5 5 16 26 26 125.5158 128.2313 106.2142 103.8524 110.3128 117.2932 119.2963 119.6923 121.011 113.3384 107.5742 106.0746 110.8622 110.5373 108.2052 128.197 105.5543 126.2485 119.9294 120.6819 119.3884 111.0068 132.5357 116.4574 113.3692 121.7964 124.8344 118.8119 118.6556 122.5325 120.1678 119.3432 120.4889 120.4435 119.8091 119.7469 120.2308 119.7807 119.988 119.9554 119.9671 120.0773 114.6258 114.3418 131.0318 119.8128 120.1144 120.0725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 10 10 17 17 8 8 17 17 12 12 27 27 28 28 2 2 19 19 20 20 2 2 4 4 7 7 14 14 7 7 13 13 3 3 8 8 9 9 22 22 9 9 23 23 13 13 24 24 14 14 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 11 11 8 8 17 17 12 12 17 17 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 9 19 20 9 19 20 4 10 4 10 3 21 3 21 8 12 2 21 2 10 1 5 6 10 1 4 5 10 5 10 13 14 13 14 13 14 3 12 3 12 15 22 15 22 16 23 16 23 5 6 5 6 18 24 18 24 18 25 18 25 16 26 16 26 15 26 15 -89.8222 147.2557 31.6411 87.6015 -35.3206 -150.9352 -1.7217 178.4212 -179.6144 0.5286 -178.3657 1.7003 -0.5493 179.5166 0.0463 -179.9959 0.3093 -179.759 -179.5299 0.2993 -180.0015 -0.2753 -179.9536 0.0148 179.8591 0.1323 0.0837 -179.8835 179.8566 -0.1105 74.1262 -106.057 -164.786 15.0309 -44.7989 135.0179 -0.3716 179.6632 179.7677 -0.1975 -179.7533 0.1916 0.4274 -179.6276 179.85 -0.421 -0.3321 179.3968 -179.9371 0.0302 0.0189 179.9861 -0.2348 -179.9749 179.8209 0.0807 0.0429 179.8696 -179.6862 0.1405 -0.0573 -179.85 179.6823 -0.1104 0.1532 179.946 -179.6733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.16030319999987 AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28FNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749944 0.000000 5.397141 2.300594 0.000000 2.263894 2.509286 3.651923 0.000000 2.262644 4.134847 3.784165 2.480165 0.000000 4.622493 4.714630 3.118363 4.253308 2.359859 0.000000 5.360452 1.475377 3.720477 3.148097 5.281658 6.150772 0.000000 3.470209 1.392725 2.330734 1.379328 2.766792 3.733078 2.557536 0.000000 5.893560 2.460152 4.424035 3.829803 5.924074 6.802628 1.510430 3.371061 0.000000 4.017978 2.260791 1.402836 2.497707 2.423003 2.454504 3.700788 1.442355 4.440570 0.000000 5.710820 1.433846 1.338381 3.619612 4.549973 4.371147 2.607591 2.261713 3.349280 2.186806 0.000000 3.521296 3.600126 2.592835 2.887900 1.382383 1.366360 4.967764 2.455804 5.649234 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4.043720 5.385517 4.835304 0.000000 4.844185 2.118645 4.392399 2.819582 5.186102 6.425705 1.122188 2.714078 2.168700 4.061499 3.456701 5.144425 2.735877 3.336474 4.081431 4.505146 4.166203 4.803263 1.791707 0.000000 6.756224 2.202186 2.161356 4.608901 5.626391 5.279597 2.907407 3.288250 3.503553 3.241007 1.081061 4.629530 4.567202 3.651453 5.519298 4.793611 5.512297 5.616425 2.753818 3.902968 0.000000 4.275769 3.117662 4.923546 2.774180 4.873526 6.347809 2.718894 3.091202 2.166723 4.313965 4.319030 5.078463 1.093411 3.419719 2.164368 3.892841 3.823850 3.415381 3.780510 2.594509 4.924104 0.000000 7.889687 3.609838 5.089120 5.697165 7.597630 7.985990 2.740259 4.899071 2.166561 5.646487 3.811366 7.023274 3.418257 1.087846 3.887931 2.155598 6.954630 3.407303 2.420761 3.641959 3.306258 4.321850 0.000000 6.228192 5.180157 6.670594 5.118436 6.806670 8.063821 4.673214 5.312116 3.409228 6.269293 6.059931 6.962875 2.156845 3.889620 1.089518 3.410121 5.928475 2.161212 5.550374 4.801013 6.430725 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13094 0.86133 1.02994 0.89020 1.41623 1.14265 1.38658 0.46832 0.30786 0.47620 1.15925 0.83095 0.83131 0.71207 1.00225 0.98259 1.08508 0.14129 0.07699 0.32958 1.15979 0.83031 0.88564 0.76493 0.94364 1.03321 0.93543 0.05826 0.19583 0.26928 1.15969 0.83040 0.87852 0.74493 0.99444 0.96968 0.97963 0.12742 0.08514 0.30447 1.15970 0.83042 0.88124 0.73581 1.06005 0.94328 0.93804 0.25642 0.04837 0.24406 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0.89034 0.89001 0.83858 0.12970 0.02925 0.19210 0.50884 0.26245 0.50016 0.23996 0.51396 0.21889 0.51318 0.21097 0.52046 0.24511 0.51834 0.24612 0.51910 0.24909 0.51874 0.24531 0.49033 0.17204 0.49075 0.16392 -2.2559 -3.6391 0.6272 4.3273 -89.7149 -106.7280 -99.1512 -6.8235 6.0621 5.0534 8.8165 -8.1966 -0.6198 -6.8235 6.0621 5.0534 34.1687 -5.1667 2.0422 -34.6165 -55.8839 65.1830 10.0760 -0.3632 6.5438 -22.5718 -4231.3733 -1277.0248 -515.0241 -182.7924 79.4226 -53.0705 41.2052 31.2864 5.5036 -999.9734 -778.6947 -285.7069 -24.7137 19.3102 -43.0984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.16030319999987 AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28FNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.775513 0.000000 5.458891 2.299812 0.000000 2.309934 2.484454 3.649495 0.000000 2.307563 4.093409 3.776392 2.453848 0.000000 4.666649 4.690181 3.114242 4.235954 2.359359 0.000000 5.349727 1.483046 3.731887 3.104274 5.228363 6.128384 0.000000 3.507045 1.393719 2.330949 1.368150 2.720858 3.699219 2.558002 0.000000 5.860528 2.513752 4.525755 3.786894 5.902396 6.848901 1.525462 3.410517 0.000000 4.075621 2.241898 1.406620 2.488575 2.410706 2.448585 3.686345 1.421634 4.493377 0.000000 5.731606 1.405462 1.346356 3.578807 4.511076 4.360152 2.598946 2.238682 3.434509 2.167509 0.000000 3.571793 3.574337 2.594008 2.871669 1.375663 1.365237 4.940166 2.421782 5.678704 1.426994 3.580412 0.000000 5.245797 3.226107 5.112098 3.557304 5.634049 6.894453 2.549506 3.603544 1.418857 4.749675 4.286281 5.676839 0.000000 7.254802 3.506495 5.215551 5.155588 7.148519 7.824586 2.556772 4.606978 1.416128 5.495468 4.022121 6.766693 2.447569 0.000000 6.237429 4.512387 6.190412 4.808689 6.690850 7.890602 3.848789 4.880204 2.453433 5.897291 5.401626 6.750760 1.411730 2.823279 0.000000 8.003665 4.720920 6.280113 6.089873 8.010998 8.718535 3.857448 5.665330 2.456454 6.516700 5.198688 7.693341 2.828937 1.414038 2.447594 0.000000 1.397032 3.583563 4.062908 1.347371 1.348939 3.573511 4.417523 2.228700 5.051064 2.679048 4.400814 2.326781 4.675309 6.396611 5.788411 7.253013 0.000000 7.563309 5.131674 6.708956 5.947230 7.811268 8.748522 4.362831 5.779591 2.837385 6.690738 5.791338 7.686804 2.451196 2.448191 1.415385 1.413524 6.993537 0.000000 6.304237 2.099300 4.039939 4.052742 6.055887 6.720226 1.104029 3.361444 2.178404 4.291838 2.765110 5.627317 3.453004 2.663984 4.621803 4.070008 5.333707 4.870099 0.000000 4.804175 2.079898 4.338820 2.750595 5.083392 6.337137 1.104345 2.667459 2.174536 3.987031 3.385411 5.056415 2.765033 3.358618 4.129345 4.551356 4.081210 4.859994 1.788933 0.000000 6.782006 2.184145 2.160987 4.574473 5.594669 5.274315 2.906607 3.275369 3.605255 3.226936 1.088000 4.616675 4.689358 3.811473 5.688002 4.993318 5.470924 5.819005 2.702384 3.846551 0.000000 4.201419 3.173903 5.024881 2.732790 4.844028 6.386340 2.741935 3.139540 2.177384 4.373007 4.391540 5.105333 1.096709 3.438684 2.183308 3.925623 3.772462 3.447710 3.791580 2.615565 5.011095 0.000000 7.894409 3.674103 5.220142 5.680443 7.611888 8.076075 2.763693 4.956458 2.180788 5.726230 3.933954 7.089077 3.443214 1.097690 3.920952 2.178236 6.939452 3.441223 2.421827 3.653714 3.456187 4.345665 0.000000 6.152587 5.270769 6.851263 5.105194 6.826455 8.183574 4.722988 5.395444 3.444520 6.391556 6.206520 7.056039 2.174759 3.918824 1.095552 3.440660 5.908700 2.180279 5.583607 4.854276 6.600909 2.512317 5.016492 0.000000 9.083878 5.584512 6.993541 7.130928 9.003174 9.559102 4.734226 6.618315 3.447520 7.381945 5.889344 8.599562 3.924574 2.178920 3.441650 1.095648 8.296014 2.179641 4.758506 5.482428 5.511534 5.021251 2.505961 4.347621 0.000000 8.386506 6.194649 7.667780 6.913505 8.685138 9.606723 5.458539 6.791183 3.933097 7.652890 6.800676 8.588406 3.443668 3.441682 2.181768 2.179642 7.889864 1.095712 5.946023 5.934835 6.799403 4.353430 4.346418 2.512712 2.511683 0.000000 4.740904 5.590026 4.128900 4.792354 2.546232 1.017996 6.991002 4.485823 7.685047 3.360466 5.356018 2.064055 7.608351 8.714440 8.565834 9.565120 3.885049 9.497939 7.632637 7.110645 6.287265 7.011283 9.019494 8.756943 10.432889 10.322308 0.000000 5.579071 4.793287 2.826380 4.845600 3.283336 1.018003 6.273451 4.054049 6.997814 2.656099 4.164649 2.068109 7.201117 7.829207 8.175096 8.737031 4.390948 8.894317 6.741224 6.627891 4.934961 6.830401 7.971903 8.561119 9.494887 9.749887 1.772140 0.000000 0.7686489 0.2522979 0.2134238 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7376 LenP2D= 24620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.04D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 194 194 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.602603611961 -835.617711172836 -0.015107560875 -835.790657486396 -0.172946313560 -835.785059966821 0.005597519575 -835.835079797756 -0.050019830935 -835.841555253810 -0.006475456054 -835.841905779059 -0.000350525248 -835.841956065088 -0.000050286029 -835.841963184696 -0.000007119608 -835.841821646506 0.000141538190 -835.841821919142 -0.000000272636 -835.841821930971 -0.000000011829 -835.841822076725 -0.000000145754 -835.841822083561 -0.000000006836 -835.841822083904 -0.000000000342 -835.841822084077 -0.000000000174 -835.841822084064 0.000000000014 -835.841822084 17 8.322443452742e+02 -4.401770524169e+03 1.508151106281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.87537160e-01 -1.43172378e+00 2.46778845e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 9 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010458235 0.052801886 -0.010472528 0.007291765 -0.008827818 0.003123963 0.004341291 -0.006368747 0.005199192 -0.000677206 -0.007153439 0.001880933 -0.010653308 -0.001347559 -0.005251352 -0.004334662 -0.000283479 -0.001884194 0.001485259 0.003459750 -0.013564580 0.017400926 0.001877873 0.006182612 0.002951228 -0.003464922 -0.009251871 -0.011718433 0.004873000 -0.007284373 0.003132201 0.022102695 -0.007561550 -0.001118822 0.005933830 -0.002598383 0.006737811 0.007111413 -0.000545478 -0.001092959 -0.003460936 -0.001538904 0.001665430 0.009235817 0.004978107 -0.008660894 -0.006884381 0.002826230 -0.008074046 -0.060541289 0.014311634 -0.007848467 0.002559052 0.006807031 0.002523723 0.002983441 0.005422287 0.002207297 -0.008091701 0.007841150 -0.002561048 -0.003793722 -0.000347630 0.001720801 0.000856733 -0.001384463 0.000084680 -0.005161611 -0.003711891 0.000097616 0.003677324 0.001861037 -0.003786280 -0.002666226 0.000988333 -0.003457459 0.001233747 0.002915354 0.005337357 0.007065638 0.000591212 -0.003452035 -0.007726368 0.000468123 0.060541289 0.010788635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.849977687913 -835.850009614586 -0.000031926673 -835.850009604133 0.000000010453 -835.850009707104 -0.000000102970 -835.850009747122 -0.000000040018 -835.850009750526 -0.000000003405 -835.850009750786 -0.000000000260 -835.850009750792 -0.000000000005 -835.850009750811 -0.000000000019 -835.850009751 9 8.320008521378e+02 -4.391641318690e+03 1.503228611705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.271132 -14.078471 -14.036926 -14.019259 -14.014954 -14.012985 -10.043811 -10.011894 -9.989172 -9.979066 -9.964452 -9.946558 -9.929092 -9.919261 -9.917326 -9.916277 -9.914939 -9.912237 -1.108388 -0.968809 -0.921582 -0.878464 -0.839377 -0.817073 -0.786689 -0.719753 -0.708207 -0.684382 -0.653880 -0.624327 -0.601522 -0.565167 -0.555287 -0.548674 -0.530357 -0.503959 -0.481637 -0.479820 -0.470539 -0.442806 -0.438218 -0.424255 -0.423146 -0.414970 -0.411569 -0.399575 -0.383393 -0.378199 -0.365036 -0.354907 -0.332182 -0.327537 -0.318088 -0.312554 -0.308713 -0.287857 -0.260361 -0.249880 -0.247226 -0.236465 -0.232854 -0.219473 -0.208262 -0.069405 -0.054779 -0.048427 -0.041886 -0.016859 0.052704 0.062179 0.073157 0.080810 0.085299 0.091178 0.099132 0.104831 0.106136 0.123177 0.124307 0.131696 0.139806 0.140900 0.150652 0.166207 0.176560 0.192988 0.204772 0.211284 0.214426 0.223609 0.232860 0.240372 0.249082 0.253445 0.264453 0.270381 0.275957 0.277980 0.287912 0.289437 0.296108 0.310616 0.319131 0.322637 0.329586 0.333855 0.339306 0.343147 0.344844 0.359652 0.368379 0.377276 0.380397 0.388586 0.393073 0.393903 0.404297 0.407910 0.423381 0.427474 0.433923 0.443081 0.459743 0.473022 0.480978 0.483111 0.492497 0.494473 0.525747 0.540000 0.548822 0.577153 0.578820 0.590339 0.600842 0.610196 0.625937 0.632626 0.634015 0.658334 0.662750 0.669783 0.684501 0.694040 0.715691 0.731872 0.746901 0.789570 0.809580 0.823805 0.829283 0.856285 0.875046 0.887371 0.907453 0.916844 0.927328 0.942717 0.955286 0.969448 0.978859 0.990545 1.003776 1.021841 1.068792 1.090681 1.100238 1.108950 1.129038 1.165029 1.175991 1.190275 1.255867 1.292602 1.305654 1.338806 1.414216 1.435606 1.460586 1.487506 1.557298 1.894727 22.282493 22.337100 22.409912 22.472679 22.517764 22.545091 22.558354 22.596360 22.642566 22.661730 22.699869 22.767228 31.440883 31.472620 31.513390 31.529947 31.552988 52.968719 37.167596 22.044558 22.045714 22.045725 22.047344 22.045833 15.958506 15.956856 15.953134 15.955362 15.957262 15.951126 15.955651 15.955102 15.955998 15.956227 15.955839 15.954579 3.592980 1.797283 1.945167 1.992726 1.986295 2.116679 1.542114 1.746955 1.827158 1.606849 1.672988 1.801122 1.926673 1.637406 1.490833 1.551374 1.491459 1.861661 1.629685 1.606212 1.189871 1.455894 2.040144 1.412205 1.441501 1.603262 1.602174 1.527701 1.203167 1.536724 1.331574 1.493097 0.995577 3.223044 1.458361 1.923854 1.443665 1.993148 1.798726 1.779395 1.773903 1.147144 1.267125 1.953320 1.719824 1.882634 1.536289 1.380989 1.949891 2.004464 1.447724 2.791673 1.679345 1.293076 1.527018 2.049526 1.599402 1.509723 1.718893 1.329630 1.456948 1.262647 1.232824 1.467726 1.519260 1.320878 1.661482 1.971208 1.203691 1.703906 1.545666 1.500589 1.893085 1.230834 1.575559 1.535951 1.533310 1.388028 1.461962 1.449138 1.507066 1.475173 1.697364 1.497202 2.172392 1.809748 1.695173 2.061880 1.478710 1.893268 1.850115 1.814851 1.621868 1.865529 1.658853 1.831512 1.731085 2.616270 2.185191 2.146060 1.820915 2.117882 2.218109 2.355273 1.937133 2.166524 1.827099 2.042948 2.706349 2.118471 1.880754 2.244247 3.462500 3.225192 2.478245 2.228293 2.123417 3.098179 2.181128 2.331239 2.110973 2.081736 1.972779 2.287205 2.102612 2.423051 2.389111 2.370904 2.447983 2.581923 2.712463 2.494762 2.535639 2.658952 2.655705 2.959492 3.099916 2.829334 2.928019 3.012251 2.904735 2.904961 2.932563 2.943790 2.954564 2.976699 2.891911 2.970567 2.745311 2.781918 2.901712 2.702042 2.612884 2.807476 2.783159 2.947651 3.627856 2.741969 3.998333 3.576602 4.056201 3.201209 4.068011 6.365658 57.409211 57.405933 57.400581 57.398815 57.410222 57.406409 57.402587 57.400160 57.386796 57.394883 57.395337 57.381729 80.071313 80.071617 80.071494 80.069961 80.068921 135.438553 8.320008521378D+02 PT1812.900S Thu Jan 4 04:26:08 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.110253 -0.151360 -0.076325 -0.074310 -0.097386 -0.607213 -0.598449 0.163031 0.508276 -0.092955 -0.204688 0.182537 -0.363411 -0.425215 -0.233074 -0.224603 -0.010484 -0.236394 0.228706 0.259882 0.267150 0.275845 0.234438 0.235531 0.231814 0.235951 0.337623 0.345337 0.00000 -14.01299 -10.04381 -10.01189 -9.98917 -9.97907 -9.96445 -9.94656 -9.92909 -9.91926 -9.91733 -9.91628 -9.91494 -9.91224 -1.10839 -0.96881 -0.92158 -0.87846 -0.83938 -0.81707 -0.78669 -0.71975 -0.70821 -0.68438 -0.65388 -0.62433 -0.60152 -0.56517 -0.55529 -0.54867 -0.53036 -0.50396 -0.48164 -0.47982 -0.47054 -0.44281 -0.43822 -0.42426 -0.42315 -0.41497 -0.41157 -0.39957 -0.38339 -0.37820 -0.36504 -0.35491 -0.33218 -0.32754 -0.31809 -0.31255 -0.30871 -0.28786 -0.26036 -0.24988 -0.24723 -0.23646 -0.23285 -0.21947 -0.20826 -0.06940 -0.05478 -0.04843 -0.04189 -0.01686 0.05270 0.06218 0.07316 0.08081 0.08530 0.09118 0.09913 0.10483 0.10614 0.12318 0.12431 0.13170 0.13981 0.14090 0.15065 0.16621 0.17656 0.19299 0.20477 0.21128 0.21443 0.22361 0.23286 0.24037 0.24908 0.25344 0.26445 0.27038 0.27596 0.27798 0.28791 0.28944 0.29611 0.31062 0.31913 0.32264 0.32959 0.33386 0.33931 0.34315 0.34484 0.35965 0.36838 0.37728 0.38040 0.38859 0.39307 0.39390 0.40430 0.40791 0.42338 0.42747 0.43392 0.44308 0.45974 0.47302 0.48098 0.48311 0.49250 0.49447 0.52575 0.54000 0.54882 0.57715 0.57882 0.59034 0.60084 0.61020 0.62594 0.63263 0.63402 0.65833 0.66275 0.66978 0.68450 0.69404 0.71569 0.73187 0.74690 0.78957 0.80958 0.82381 0.82928 0.85628 0.87505 0.88737 0.90745 0.91684 0.92733 0.94272 0.95529 0.96945 0.97886 0.99055 1.00378 1.02184 1.06879 1.09068 1.10024 1.10895 1.12904 1.16503 1.17599 1.19027 1.25587 1.29260 1.30565 1.33881 1.41422 1.43561 1.46059 1.48751 1.55730 1.89473 22.28249 22.33710 22.40991 22.47268 22.51776 22.54509 22.55835 22.59636 22.64257 22.66173 22.69987 22.76723 31.44088 31.47262 31.51339 31.52995 31.55299 52.96872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13101 0.86130 1.03024 0.90541 1.41690 1.10997 1.38752 0.48435 0.33799 0.49342 1.15923 0.83094 0.83256 0.70270 1.00209 0.98592 1.09045 0.14281 0.06006 0.33689 1.15983 0.83026 0.88857 0.77671 0.94506 1.02726 0.92728 0.06674 0.19090 0.26953 1.15967 0.83039 0.87936 0.73994 1.01118 0.96811 0.97435 0.13092 0.05952 0.29693 1.15964 0.83048 0.87850 0.71717 1.06857 0.95226 0.94325 0.23669 0.03259 0.24578 1.15905 0.83134 0.82086 0.74170 1.01583 1.00802 1.13304 0.25517 0.20790 0.43586 1.17427 0.81417 0.72914 0.74619 0.80265 0.96557 0.88878 0.07957 0.24227 0.13905 1.17426 0.81411 0.76629 0.26104 0.85930 0.88333 0.85593 0.05438 -0.01734 0.18456 1.17440 0.81404 0.75677 0.37007 0.86900 0.89325 0.82182 -0.08400 -0.16463 0.05231 1.17417 0.81404 0.75067 0.38491 0.91061 0.85191 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-0.143650 -0.082149 -0.050382 -0.064918 -0.608780 -0.581668 0.164148 0.496959 -0.097482 -0.213734 0.182706 -0.358060 -0.412721 -0.229467 -0.222275 -0.025793 -0.232451 0.226321 0.262455 0.265458 0.275595 0.226273 0.232221 0.228564 0.232260 0.339894 0.348773 0.00000 -8.62987222e-01 -1.56989432e+00 2.16874683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1935 -3.9903 0.5512 4.5867 -88.2567 -108.3964 -99.5808 -7.6301 5.6461 5.5037 10.4880 -9.6518 -0.8362 -7.6301 5.6461 5.5037 39.0340 -8.3510 -1.4752 -38.9977 -55.9045 65.3877 10.5432 0.7856 5.4821 -22.5322 -4228.0436 -1333.5099 -488.2772 -157.7772 73.7097 -34.6348 29.7300 26.2782 -8.1780 -1029.4730 -800.2933 -286.7489 -20.4156 18.2855 -29.5407 0 -835.8500098 5.179E-9 3.02E-5 7.7975349,-7.1758562,-0.6216787,-5.6728268,4.1977674,4.0918491 C01 [X(C12H10F1N5)] -0.8629872 -1.5698943 0.2168747 @ 0.000014640 0.000044317 -0.000012701 -0.000044600 -0.000016238 -0.000054169 -0.000018361 -0.000043431 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AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28FNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000230656 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10FN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.16030319999987 0 1 AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28FNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23190.inp" -scrdir="/scratch/" chk=000230656-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 000230656 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 19 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000135 0.000035 0.057957 0.019801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.065076e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.5618609597 200 472 200 63 63 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.16030319999987 AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28FNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.775514 0.000000 5.458892 2.299813 0.000000 2.309935 2.484455 3.649495 0.000000 2.307564 4.093409 3.776391 2.453848 0.000000 4.666649 4.690181 3.114241 4.235954 2.359358 0.000000 5.349728 1.483046 3.731887 3.104275 5.228363 6.128384 0.000000 3.507046 1.393719 2.330949 1.368151 2.720858 3.699219 2.558002 0.000000 5.860528 2.513752 4.525756 3.786894 5.902396 6.848900 1.525462 3.410516 0.000000 4.075621 2.241899 1.406621 2.488574 2.410706 2.448584 3.686345 1.421634 4.493376 0.000000 5.731606 1.405462 1.346355 3.578807 4.511075 4.360151 2.598946 2.238681 3.434509 2.167508 0.000000 3.571793 3.574337 2.594008 2.871669 1.375663 1.365237 4.940166 2.421782 5.678703 1.426994 3.580411 0.000000 5.245798 3.226107 5.112098 3.557304 5.634049 6.894453 2.549506 3.603544 1.418856 4.749675 4.286281 5.676839 0.000000 7.254802 3.506494 5.215551 5.155588 7.148518 7.824585 2.556772 4.606977 1.416129 5.495468 4.022121 6.766692 2.447568 0.000000 6.237429 4.512386 6.190412 4.808688 6.690849 7.890601 3.848789 4.880203 2.453432 5.897291 5.401625 6.750760 1.411730 2.823278 0.000000 8.003665 4.720920 6.280113 6.089873 8.010997 8.718534 3.857448 5.665329 2.456454 6.516700 5.198688 7.693341 2.828936 1.414038 2.447594 0.000000 1.397032 3.583564 4.062908 1.347371 1.348939 3.573511 4.417524 2.228701 5.051064 2.679048 4.400813 2.326781 4.675309 6.396611 5.788410 7.253013 0.000000 7.563309 5.131674 6.708956 5.947231 7.811268 8.748522 4.362831 5.779590 2.837386 6.690738 5.791338 7.686804 2.451197 2.448190 1.415386 1.413524 6.993537 0.000000 6.304237 2.099299 4.039939 4.052742 6.055887 6.720225 1.104029 3.361443 2.178404 4.291838 2.765111 5.627317 3.453004 2.663985 4.621802 4.070008 5.333707 4.870099 0.000000 4.804175 2.079897 4.338820 2.750596 5.083391 6.337137 1.104345 2.667459 2.174536 3.987031 3.385410 5.056415 2.765033 3.358618 4.129344 4.551356 4.081210 4.859994 1.788933 0.000000 6.782007 2.184144 2.160987 4.574473 5.594668 5.274315 2.906607 3.275369 3.605255 3.226936 1.088001 4.616674 4.689358 3.811473 5.688002 4.993318 5.470925 5.819005 2.702385 3.846550 0.000000 4.201420 3.173903 5.024882 2.732790 4.844028 6.386341 2.741935 3.139540 2.177383 4.373007 4.391539 5.105333 1.096708 3.438684 2.183308 3.925622 3.772462 3.447710 3.791579 2.615565 5.011095 0.000000 7.894410 3.674103 5.220143 5.680444 7.611888 8.076075 2.763693 4.956458 2.180788 5.726231 3.933954 7.089077 3.443214 1.097691 3.920952 2.178236 6.939453 3.441222 2.421828 3.653714 3.456187 4.345664 0.000000 6.152587 5.270769 6.851263 5.105194 6.826454 8.183574 4.722988 5.395443 3.444519 6.391556 6.206520 7.056039 2.174759 3.918823 1.095552 3.440660 5.908700 2.180279 5.583607 4.854276 6.600909 2.512317 5.016491 0.000000 9.083878 5.584512 6.993542 7.130929 9.003174 9.559102 4.734226 6.618315 3.447521 7.381945 5.889345 8.599562 3.924574 2.178920 3.441650 1.095648 8.296014 2.179640 4.758507 5.482428 5.511535 5.021250 2.505961 4.347621 0.000000 8.386507 6.194649 7.667781 6.913506 8.685137 9.606723 5.458540 6.791183 3.933097 7.652890 6.800676 8.588406 3.443668 3.441682 2.181769 2.179642 7.889864 1.095712 5.946024 5.934835 6.799403 4.353430 4.346417 2.512712 2.511683 0.000000 4.740905 5.590027 4.128900 4.792354 2.546232 1.017997 6.991002 4.485823 7.685047 3.360466 5.356017 2.064055 7.608352 8.714439 8.565834 9.565120 3.885050 9.497939 7.632637 7.110645 6.287265 7.011283 9.019494 8.756944 10.432890 10.322308 0.000000 5.579071 4.793287 2.826379 4.845599 3.283335 1.018003 6.273451 4.054049 6.997814 2.656099 4.164648 2.068108 7.201117 7.829206 8.175095 8.737031 4.390947 8.894316 6.741224 6.627891 4.934960 6.830402 7.971903 8.561118 9.494887 9.749887 1.772140 0.000000 C12H10FN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.16030319999987 AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28FNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7686489 0.2522979 0.2134239 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= 8256 NPrTT= 43186 LenC2= 7376 LenP2D= 24620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.04D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.620783793838 -835.635916490405 -0.015132696567 -835.803101135063 -0.167184644657 -835.796062145392 0.007038989671 -835.844140849328 -0.048078703936 -835.849746660707 -0.005605811380 -835.850048508358 -0.000301847651 -835.850096734310 -0.000048225952 -835.850101134586 -0.000004400277 -835.850011444711 0.000089689875 -835.850011832158 -0.000000387447 -835.850011760377 0.000000071781 -835.850011914650 -0.000000154273 -835.850011919649 -0.000000004999 -835.850011920026 -0.000000000377 -835.850011920164 -0.000000000137 -835.850011920168 -0.000000000004 -835.850011920 17 8.320008484504e+02 -4.391641370720e+03 1.503228649389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083723. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 4.10D+02 1.29D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 1.35D+02 1.95D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 5.24D-01 7.45D-02. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 7.74D-04 3.92D-03. 72 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 1.59D-07 2.82D-05. 16 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 1.62D-11 3.60D-07. 3 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 2.79D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.615 -12.056 163.129 8.157 -4.347 103.576 370.256 -37.821 356.733 34.932 -3.119 199.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1723.500S Thu Jan 4 04:33:31 2018 -24.27113 -14.07847 -14.03693 -14.01926 -14.01495 -14.01298 -10.04381 -10.01189 -9.98917 -9.97907 -9.96445 -9.94656 -9.92909 -9.91926 -9.91733 -9.91628 -9.91494 -9.91224 -1.10839 -0.96881 -0.92158 -0.87846 -0.83938 -0.81707 -0.78669 -0.71975 -0.70821 -0.68438 -0.65388 -0.62433 -0.60152 -0.56517 -0.55529 -0.54867 -0.53036 -0.50396 -0.48164 -0.47982 -0.47054 -0.44281 -0.43822 -0.42426 -0.42315 -0.41497 -0.41157 -0.39957 -0.38339 -0.37820 -0.36504 -0.35491 -0.33218 -0.32754 -0.31809 -0.31255 -0.30871 -0.28786 -0.26036 -0.24988 -0.24723 -0.23646 -0.23285 -0.21947 -0.20826 -0.06941 -0.05478 -0.04843 -0.04189 -0.01686 0.05270 0.06218 0.07316 0.08081 0.08530 0.09118 0.09913 0.10483 0.10614 0.12318 0.12431 0.13169 0.13980 0.14090 0.15065 0.16620 0.17656 0.19299 0.20477 0.21128 0.21442 0.22360 0.23286 0.24038 0.24908 0.25345 0.26445 0.27038 0.27596 0.27798 0.28791 0.28943 0.29611 0.31061 0.31913 0.32264 0.32959 0.33386 0.33930 0.34315 0.34484 0.35965 0.36838 0.37728 0.38040 0.38858 0.39307 0.39390 0.40430 0.40790 0.42339 0.42748 0.43392 0.44308 0.45974 0.47303 0.48098 0.48311 0.49250 0.49447 0.52575 0.54001 0.54882 0.57715 0.57882 0.59034 0.60084 0.61019 0.62594 0.63262 0.63402 0.65833 0.66274 0.66979 0.68450 0.69405 0.71569 0.73187 0.74690 0.78957 0.80958 0.82380 0.82928 0.85628 0.87504 0.88737 0.90745 0.91684 0.92733 0.94272 0.95528 0.96945 0.97886 0.99055 1.00378 1.02184 1.06880 1.09068 1.10024 1.10895 1.12904 1.16504 1.17599 1.19027 1.25587 1.29260 1.30565 1.33881 1.41423 1.43561 1.46059 1.48751 1.55729 1.89473 22.28249 22.33710 22.40991 22.47268 22.51776 22.54509 22.55835 22.59636 22.64257 22.66173 22.69987 22.76723 31.44088 31.47262 31.51339 31.52995 31.55299 52.96872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.158099 -0.143616 -0.082141 -0.050399 -0.064914 -0.608781 -0.581599 0.164130 0.496960 -0.097474 -0.213824 0.182686 -0.358045 -0.412764 -0.229463 -0.222275 -0.025761 -0.232457 0.226302 0.262443 0.265497 0.275587 0.226284 0.232227 0.228564 0.232264 0.339896 0.348774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F N N N N N C C C C C C C C C C C C -0.158099 -0.143616 -0.082141 -0.050399 -0.064914 0.079889 -0.092854 0.164130 0.496960 -0.097474 0.051673 0.182686 -0.082458 -0.186479 0.002764 0.006289 -0.025761 -0.000193 0.00000 9.02754625e-01 -1.54680157e+00 -2.20800427e-01 2.06615264e+02 -1.20557514e+01 1.63128704e+02 8.15701060e+00 -4.34724810e+00 1.03576076e+02 -6.8706 0.0002 0.0002 0.0011 3.9034 10.6114 19.6617 37.9385 41.9087 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6098 37.9213 41.8650 108.6853 149.0385 157.6038 203.1629 232.2323 264.2584 289.4400 328.8041 372.4251 385.5262 404.4071 456.1199 473.8356 524.6742 532.7884 549.2564 571.5787 603.7698 616.7701 634.5246 642.5440 664.3846 687.1852 702.3622 717.7980 772.5341 783.1827 802.7122 810.6118 824.1626 859.9126 916.8788 929.0812 950.7061 984.7824 990.1804 1004.3251 1017.9115 1027.5032 1062.3407 1085.2463 1138.0156 1174.7828 1180.9269 1193.0499 1213.2223 1239.5669 1273.4595 1311.5334 1327.7369 1339.7919 1362.2275 1364.4812 1384.9542 1401.4313 1439.0412 1445.0277 1456.8708 1475.9301 1487.2621 1557.7134 1581.7471 1595.8538 1614.8390 1637.1948 3022.2786 3081.8671 3114.3095 3127.2954 3136.9706 3149.3381 3165.7098 3233.1278 3539.7051 3693.4612 5.4017 4.8332 5.1684 6.1777 8.7000 4.8588 5.3429 7.3363 3.6694 4.9756 2.8779 8.1953 4.0357 2.8300 3.9989 10.1366 6.2560 1.2549 1.0821 5.5593 4.7096 6.4232 4.6289 5.5725 6.6136 11.7902 3.2983 1.7624 3.3744 5.0754 7.0595 2.1699 2.4057 1.2508 3.1708 1.7072 1.8845 1.3856 6.0593 1.3228 5.9112 2.2773 2.9296 1.6802 1.8773 1.0548 1.9488 1.1574 2.6747 3.5925 2.9281 2.1324 4.9647 1.3654 1.5348 7.0476 7.4031 8.4236 3.1652 2.3550 1.9945 2.0723 2.0691 5.8231 2.0697 6.0231 5.9256 2.6656 1.0594 1.1050 1.0881 1.0869 1.0916 1.0960 1.1015 1.0985 1.0445 1.1057 0.0012 0.0041 0.0053 0.0430 0.1139 0.0711 0.1299 0.2331 0.1510 0.2456 0.1833 0.6697 0.3534 0.2727 0.4902 1.3409 1.0147 0.2099 0.1923 1.0701 1.0115 1.4396 1.0981 1.3555 1.7200 3.2803 0.9586 0.5350 1.1865 1.8342 2.6801 0.8401 0.9628 0.5449 1.5705 0.8683 1.0036 0.7917 3.5003 0.7861 3.6086 1.4166 1.9480 1.1659 1.4325 0.8577 1.6013 0.9706 2.3196 3.2523 2.7977 2.1611 5.1567 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