Gaussian 09 GINC-KIMIK2080 CBGUSER 000269181 EM64L-G09RevD.01 28-Feb-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 243.62689999999986 0 1 AuxInfo=1/0/N:14,17,18,15,10,13,16,11,9,5,8,12,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s2s5;s3s4;s4;s5s7;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s3;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28523.inp" -scrdir="/scratch/" chk=000269181.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269181 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 12 4 6 7 27 28 7 8 6 9 10 11 9 12 13 19 14 20 15 21 16 17 22 15 23 24 18 25 18 26 29 1.7196 1.3245 1.3906 1.4053 1.0084 1.0096 1.4624 1.4842 1.4244 1.4239 1.4297 1.4326 1.3852 1.4026 1.4029 1.0872 1.373 1.0882 1.3719 1.0912 1.3975 1.3974 1.0907 1.4266 1.0896 1.0887 1.3976 1.09 1.3995 1.0893 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 7 7 27 2 2 7 6 6 9 2 2 5 3 3 4 4 4 12 5 5 7 5 5 14 6 6 15 1 1 8 8 8 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 2 3 3 3 4 4 4 5 5 5 6 6 6 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 6 27 28 28 7 8 8 9 10 10 5 11 11 4 9 9 12 13 13 7 19 19 14 20 20 15 21 21 8 16 16 17 22 22 15 23 23 14 24 24 18 25 25 18 26 26 17 29 29 119.1631 116.8816 117.2225 113.2999 122.7231 117.2532 120.0159 118.3888 118.7228 122.8878 121.6926 118.2816 120.0257 120.2344 121.554 118.0955 121.0677 120.1335 118.7959 119.9288 118.8797 121.1841 120.1903 118.7081 121.1013 119.6455 118.2787 122.0755 119.615 118.8971 121.4879 120.149 119.5216 120.3227 120.8797 120.6627 118.4575 120.5359 120.7817 118.6823 119.0128 120.2877 120.698 120.2964 119.7892 119.9123 120.253 119.7324 120.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 4 4 27 27 28 28 2 2 8 8 2 2 7 7 9 9 10 10 6 6 10 10 6 6 9 9 2 2 5 5 3 3 4 4 4 4 13 13 4 4 12 12 5 5 20 20 6 6 21 21 1 1 8 8 8 8 22 22 10 10 23 23 12 12 25 25 13 13 26 26 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 6 6 7 7 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 7 8 5 11 4 9 4 9 3 9 3 9 12 13 12 13 2 11 2 11 7 19 7 19 14 20 14 20 15 21 15 21 5 19 5 19 1 16 1 16 17 22 17 22 15 23 15 23 14 24 14 24 18 25 18 25 18 26 18 26 11 24 11 24 17 29 17 29 16 29 16 29 0.6815 179.6673 -0.5617 179.497 -160.894 23.0976 -21.4759 162.5157 -176.1747 -0.0303 4.8665 -178.9891 98.9847 -80.3888 -82.0006 98.6258 -0.2009 179.7394 -179.9466 -0.0064 0.8531 179.8761 -179.4123 -0.3894 -0.0085 -179.8103 -179.7422 0.456 179.9468 -0.2313 0.0045 179.8263 175.3444 -3.6555 -0.7463 -179.7463 -0.228 179.8342 179.1538 -0.7841 -179.7956 1.1475 0.8167 -178.2402 0.0251 -179.8933 179.8221 -0.0963 0.012 179.8943 -179.8029 0.0794 -179.6622 -0.1045 0.276 179.8338 -0.3562 -179.8257 178.6931 -0.7764 -0.0272 -179.912 179.893 0.0082 0.2038 179.8164 -179.3521 0.2605 -0.1631 -179.7747 179.3058 -0.3057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 8097 LenP2D= 26644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.36D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00500 0.00854 0.01508 0.01612 0.01695 0.01726 0.01739 0.01741 0.01827 0.01891 0.01940 0.01946 0.02055 0.02068 0.02077 0.02090 0.02093 0.02107 0.02108 0.02112 0.02116 0.02124 0.02164 0.02229 0.02276 0.03763 0.15029 0.15845 0.15997 0.15998 0.15999 0.16000 0.16001 0.16002 0.16011 0.16100 0.16110 0.19693 0.21999 0.22045 0.22568 0.22948 0.23806 0.24554 0.24734 0.24972 0.25001 0.25102 0.25593 0.28411 0.30751 0.34352 0.34683 0.34741 0.34837 0.34849 0.34872 0.34918 0.34988 0.35082 0.35446 0.36880 0.38334 0.38840 0.40644 0.41197 0.41660 0.41720 0.42688 0.44470 0.45542 0.45683 0.45805 0.46196 0.46360 0.47547 0.48319 0.48567 0.49699 0.54646 0.61028 RFO step: Lambda=-3.54270382D-07. 1 2 3 0.00216561 0.00000288 0.00000000 0.00000881 0.00000854 0.00000854 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.46464 2.54132 2.61910 2.62512 1.92093 1.92054 2.75649 2.83647 2.73863 2.69320 2.71159 2.70264 2.66080 2.67734 2.68803 2.07373 2.63993 2.07305 2.64115 2.06857 2.66395 2.66441 2.06857 2.70836 2.07117 2.06999 2.66883 2.06706 2.67286 2.06921 2.06952 2.08696 2.09903 2.10608 2.06070 2.14335 2.02303 2.11521 2.05743 2.07136 2.15430 2.12128 2.07173 2.09015 2.10571 2.12479 2.05183 2.17425 2.06960 2.03872 2.10420 2.08512 2.09372 2.10189 2.07976 2.10153 2.09990 2.05353 2.12975 2.09944 2.04172 2.14065 2.12302 2.05360 2.10649 2.10656 2.09319 2.08344 2.09651 2.09901 2.08766 2.07917 2.09261 2.11126 2.09310 2.09250 2.09757 2.09134 2.08659 2.10513 0.04560 3.12715 -0.00396 3.13034 3.06964 -0.11757 0.13109 -3.05613 3.04217 -0.05565 -0.03628 -3.13411 2.07665 -1.02596 -1.12393 2.05664 -0.02582 3.12314 3.12997 -0.00426 0.01432 -3.10906 3.14099 0.01761 0.00229 -3.14010 -3.12426 0.01653 -3.13115 0.00469 0.00328 3.13913 -3.07378 0.04951 0.02354 -3.13636 -0.04242 -3.12603 3.06082 -0.02279 3.13062 0.00148 0.02499 -3.10415 0.00069 -3.14083 -3.14010 0.00157 -0.00028 3.13839 -3.13587 0.00280 -3.08294 0.04076 0.00247 3.12617 -0.00710 3.14016 3.12167 -0.01426 -0.00174 -3.14043 3.13978 0.00109 0.01654 -3.14158 -3.10697 0.01810 -0.01430 -3.13919 3.12161 -0.00328 0.00010 0.00005 -0.00006 -0.00018 -0.00009 -0.00008 -0.00005 -0.00004 0.00005 -0.00009 -0.00005 -0.00002 0.00007 -0.00005 0.00003 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00005 -0.00007 -0.00001 -0.00006 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00006 0.00007 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00008 -0.00002 -0.00006 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00008 0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00004 -0.00003 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00030 -0.00019 -0.00067 -0.00029 -0.00027 -0.00004 0.00004 0.00029 -0.00008 -0.00005 -0.00001 0.00026 -0.00001 0.00014 0.00002 0.00013 0.00002 0.00010 0.00003 0.00007 -0.00004 0.00004 -0.00005 0.00003 0.00002 -0.00006 0.00006 0.00013 -0.00001 0.00001 -0.00012 0.00019 0.00009 0.00076 0.00004 -0.00021 0.00015 -0.00003 -0.00001 0.00003 0.00012 -0.00004 -0.00008 0.00010 -0.00009 0.00000 0.00020 -0.00018 -0.00003 -0.00005 0.00016 -0.00012 0.00001 0.00003 -0.00004 0.00008 -0.00009 0.00001 0.00008 0.00001 -0.00012 0.00014 -0.00030 0.00016 0.00003 -0.00004 0.00001 -0.00003 -0.00002 0.00005 0.00015 -0.00018 0.00002 -0.00013 0.00002 0.00011 -0.00001 -0.00012 0.00013 0.00054 0.00023 0.00008 -0.00004 0.00293 0.00309 -0.00225 -0.00209 -0.00067 -0.00083 -0.00034 -0.00050 0.00160 0.00205 0.00130 0.00175 -0.00039 -0.00027 -0.00023 -0.00011 0.00007 -0.00008 -0.00009 -0.00024 0.00007 0.00007 0.00024 0.00024 0.00017 0.00013 0.00005 0.00001 0.00032 0.00048 0.00049 0.00064 -0.00057 0.00007 -0.00102 -0.00037 0.00005 -0.00015 0.00046 0.00026 0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00009 0.00006 0.00069 0.00045 0.00006 -0.00018 -0.00024 -0.00019 -0.00004 0.00002 -0.00008 -0.00005 -0.00007 -0.00004 0.00017 -0.00011 0.00042 0.00014 -0.00008 0.00020 -0.00014 0.00015 0.00023 -0.00001 -0.00004 0.00010 0.00004 0.00007 -0.00018 -0.00021 -0.00001 -0.00020 -0.00006 0.00000 0.00005 -0.00009 0.00005 -0.00003 -0.00012 -0.00005 -0.00012 -0.00001 -0.00009 -0.00014 -0.00004 -0.00010 -0.00004 -0.00006 -0.00004 -0.00008 -0.00013 -0.00002 -0.00003 0.00018 0.00015 0.00029 0.00011 -0.00009 -0.00012 0.00011 -0.00007 -0.00006 0.00013 -0.00013 0.00016 -0.00003 0.00009 0.00003 -0.00012 0.00019 0.00003 -0.00020 0.00020 -0.00001 -0.00019 0.00007 0.00007 -0.00014 0.00004 0.00007 -0.00011 0.00004 -0.00027 0.00024 0.00002 -0.00003 0.00001 -0.00001 -0.00016 0.00016 -0.00001 -0.00012 0.00014 -0.00013 0.00008 0.00006 0.00010 -0.00002 -0.00009 -0.00003 0.00007 -0.00004 0.00044 -0.00151 0.00018 -0.00036 0.00203 0.00214 -0.00112 -0.00101 -0.00056 -0.00068 0.00149 0.00138 0.00209 0.00159 0.00017 -0.00033 -0.00053 0.00002 -0.00039 0.00015 0.00026 0.00041 0.00012 0.00027 -0.00003 -0.00012 0.00011 0.00002 0.00039 0.00037 -0.00014 -0.00016 0.00019 0.00004 0.00030 0.00016 -0.00030 -0.00038 0.00019 0.00012 0.00008 0.00041 -0.00038 -0.00005 -0.00010 -0.00004 -0.00001 0.00005 0.00001 0.00006 0.00002 0.00008 0.00004 0.00019 0.00012 0.00027 0.00041 0.00025 0.00007 -0.00010 0.00011 0.00006 0.00005 0.00000 -0.00010 0.00019 -0.00025 0.00004 -0.00016 -0.00046 0.00000 -0.00029 0.00028 0.00029 -0.00023 -0.00057 -0.00026 -0.00020 -0.00023 -0.00017 0.00027 -0.00028 -0.00011 -0.00002 0.00031 -0.00009 0.00019 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00018 -0.00001 -0.00015 -0.00001 -0.00003 -0.00010 -0.00003 0.00000 -0.00003 -0.00001 0.00006 0.00028 0.00031 0.00080 -0.00005 -0.00033 0.00026 -0.00010 -0.00007 0.00016 -0.00002 0.00013 -0.00012 0.00018 -0.00006 -0.00012 0.00039 -0.00016 -0.00023 0.00015 0.00015 -0.00030 0.00009 0.00010 -0.00019 0.00012 -0.00002 -0.00010 0.00012 -0.00026 0.00012 0.00015 -0.00032 0.00017 0.00002 -0.00019 0.00017 -0.00005 -0.00014 0.00019 0.00002 -0.00010 0.00008 -0.00003 0.00000 0.00003 -0.00004 -0.00006 0.00009 0.00097 -0.00128 0.00026 -0.00039 0.00496 0.00524 -0.00338 -0.00310 -0.00123 -0.00150 0.00116 0.00089 0.00369 0.00364 0.00147 0.00142 -0.00091 -0.00025 -0.00063 0.00004 0.00034 0.00033 0.00003 0.00003 0.00004 -0.00005 0.00035 0.00026 0.00056 0.00050 -0.00008 -0.00015 0.00051 0.00052 0.00079 0.00080 -0.00088 -0.00030 -0.00082 -0.00025 0.00013 0.00027 0.00007 0.00021 -0.00008 -0.00003 0.00001 0.00006 0.00005 0.00007 0.00012 0.00014 0.00073 0.00064 0.00018 0.00009 0.00017 0.00006 0.00003 -0.00008 0.00003 0.00001 -0.00002 -0.00004 0.00008 0.00009 0.00017 0.00018 -0.00025 -0.00026 -0.00014 -0.00015 3.46492 2.54161 2.61887 2.62455 1.92067 1.92033 2.75626 2.83630 2.73891 2.69292 2.71148 2.70263 2.66111 2.67725 2.68822 2.07373 2.63993 2.07303 2.64113 2.06858 2.66393 2.66423 2.06856 2.70821 2.07116 2.06995 2.66873 2.06703 2.67286 2.06918 2.06950 2.08701 2.09931 2.10639 2.06150 2.14331 2.02270 2.11547 2.05733 2.07130 2.15446 2.12126 2.07186 2.09003 2.10589 2.12474 2.05171 2.17464 2.06944 2.03849 2.10435 2.08527 2.09342 2.10197 2.07987 2.10134 2.10002 2.05351 2.12964 2.09956 2.04146 2.14077 2.12317 2.05328 2.10666 2.10658 2.09300 2.08361 2.09646 2.09887 2.08785 2.07919 2.09251 2.11134 2.09307 2.09251 2.09759 2.09130 2.08654 2.10523 0.04657 3.12587 -0.00369 3.12995 3.07460 -0.11233 0.12771 -3.05923 3.04094 -0.05715 -0.03512 -3.13322 2.08035 -1.02232 -1.12246 2.05806 -0.02673 3.12289 3.12934 -0.00422 0.01465 -3.10872 3.14102 0.01764 0.00233 -3.14015 -3.12392 0.01679 -3.13059 0.00519 0.00320 3.13898 -3.07327 0.05003 0.02433 -3.13556 -0.04330 -3.12633 3.05999 -0.02304 3.13075 0.00175 0.02506 -3.10395 0.00061 -3.14086 -3.14009 0.00163 -0.00023 3.13847 -3.13575 0.00294 -3.08222 0.04140 0.00265 3.12626 -0.00693 3.14022 3.12170 -0.01434 -0.00171 -3.14042 3.13976 0.00105 0.01662 -3.14149 -3.10680 0.01828 -0.01455 -3.13944 3.12147 -0.00342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000033 0.007348 0.002166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.525702e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 12 4 6 7 27 28 7 8 6 9 10 11 9 12 13 19 14 20 15 21 16 17 22 15 23 24 18 25 18 26 29 1.8334 1.3448 1.386 1.3892 1.0165 1.0163 1.4587 1.501 1.4492 1.4252 1.4349 1.4302 1.408 1.4168 1.4224 1.0974 1.397 1.097 1.3976 1.0946 1.4097 1.4099 1.0946 1.4332 1.096 1.0954 1.4123 1.0938 1.4144 1.095 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 7 7 27 2 2 7 6 6 9 2 2 5 3 3 4 4 4 12 5 5 7 5 5 14 6 6 15 1 1 8 8 8 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 2 3 3 3 4 4 4 5 5 5 6 6 6 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 6 27 28 28 7 8 8 9 10 10 5 11 11 4 9 9 12 13 13 7 19 19 14 20 20 15 21 21 8 16 16 17 22 22 15 23 23 14 24 24 18 25 25 18 26 26 17 29 29 119.5737 120.2654 120.6694 118.0696 122.8052 115.9109 121.1926 117.882 118.6803 123.4323 121.5403 118.7016 119.7567 120.6481 121.7417 117.561 124.5752 118.5793 116.8103 120.5619 119.4685 119.9614 120.4293 119.1618 120.409 120.3152 117.6585 122.0255 120.2891 116.9819 122.6504 121.6402 117.6629 120.693 120.697 119.9309 119.372 120.1211 120.2646 119.6141 119.1278 119.8978 120.9664 119.9258 119.8916 120.1818 119.8249 119.553 120.6152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 4 4 27 27 28 28 2 2 8 8 2 2 7 7 9 9 10 10 6 6 10 10 6 6 9 9 2 2 5 5 3 3 4 4 4 4 13 13 4 4 12 12 5 5 20 20 6 6 21 21 1 1 8 8 8 8 22 22 10 10 23 23 12 12 25 25 13 13 26 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 6 6 7 7 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 7 8 5 11 4 9 4 9 3 9 3 9 12 13 12 13 2 11 2 11 7 19 7 19 14 20 14 20 15 21 15 21 5 19 5 19 1 16 1 16 17 22 17 22 15 23 15 23 14 24 14 24 18 25 18 25 18 26 18 26 11 24 11 24 17 29 17 29 16 29 16 2.6126 179.1725 -0.2267 179.3555 175.8777 -6.7365 7.5108 -175.1033 174.3037 -3.1887 -2.0789 -179.5712 118.9836 -58.7831 -64.3965 117.8369 -1.4795 178.9427 179.334 -0.2438 0.8204 -178.1358 179.9653 1.0091 0.1313 -179.9144 -179.0071 0.9472 -179.4019 0.2689 0.1879 179.8587 -176.1145 2.8365 1.3486 -179.7003 -2.4306 -179.1084 175.3719 -1.3058 179.3713 0.0847 1.4316 -177.8549 0.0393 -179.9565 -179.9144 0.0898 -0.016 179.8167 -179.6721 0.1607 -176.6396 2.3353 0.1413 179.1163 -0.4067 179.9179 178.8585 -0.8169 -0.0997 -179.9336 179.8961 0.0623 0.9477 -179.9992 -178.016 1.0371 -0.8194 -179.8622 178.855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.62689999999986 AuxInfo=1/0/N:14,17,18,15,10,13,16,11,9,5,8,12,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s2s5;s3s4;s4;s5s7;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s3;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.681189 0.000000 3.613633 3.707411 0.000000 3.026618 1.324489 2.486630 0.000000 4.969390 2.458464 3.730608 2.784956 0.000000 4.599291 1.390642 4.195178 2.341635 1.424385 0.000000 3.515793 2.446856 1.405326 1.462419 2.431956 2.792784 0.000000 2.703397 2.399490 2.915313 1.484212 4.269037 3.689472 2.552085 0.000000 4.485445 2.832818 2.435400 2.442446 1.423883 2.446406 1.385217 3.801200 0.000000 6.222123 3.743883 4.939814 4.212247 1.429727 2.455677 3.758309 5.695640 2.506469 0.000000 5.624424 2.423613 5.627084 3.635590 2.474506 1.432554 4.225290 4.820326 3.762591 2.828340 0.000000 1.719642 3.345644 3.405029 2.513724 5.142745 4.592833 3.356288 1.402612 4.612089 6.541333 5.665132 0.000000 3.999575 3.192769 3.709826 2.502364 5.111576 4.468840 3.473246 1.402949 4.677685 6.502560 5.476962 2.414813 0.000000 6.965051 4.195615 6.143851 4.996434 2.429709 2.805380 4.861123 6.434613 3.747977 1.372986 2.430274 7.282970 7.183201 0.000000 6.705903 3.676250 6.437182 4.764911 2.824184 2.424573 5.053128 6.065318 4.247182 2.435363 1.371902 6.904828 6.740090 1.426636 0.000000 2.689400 4.587952 4.452349 3.803657 6.510027 5.902139 4.630991 2.442955 5.943283 7.918617 6.901172 1.397514 2.808649 8.637713 8.187680 0.000000 4.500153 4.468662 4.681727 3.785767 6.479280 5.799177 4.708245 2.427008 5.987822 7.881525 6.741395 2.780559 1.397417 8.548955 8.044044 2.425488 0.000000 3.985907 5.038387 4.993315 4.292306 7.077013 6.406684 5.180923 2.808096 6.523195 8.502947 7.365030 2.408514 2.425851 9.195739 8.688400 1.397605 1.399548 0.000000 5.193065 3.919884 2.697689 3.447054 2.169023 3.429155 2.158776 4.704095 1.087170 2.736618 4.638210 5.431258 5.543955 4.100894 4.889817 6.723143 6.808870 7.318880 0.000000 6.755040 4.624423 5.080850 4.868997 2.173277 3.436497 4.112451 6.339667 2.736291 1.088244 3.916571 7.148324 7.156971 2.147784 3.429854 8.525705 8.528319 9.134087 2.515522 0.000000 5.734613 2.621703 6.201866 3.942951 3.449932 2.173478 4.833233 4.867354 4.618373 3.919251 1.091175 5.650481 5.407852 3.434980 2.159325 6.760526 6.552670 7.152253 5.572793 5.007427 0.000000 4.862708 3.189639 3.971034 2.706330 4.905227 4.288358 3.567205 2.160050 4.578469 6.212112 5.223482 3.403985 1.090675 6.844198 6.416055 3.899151 2.163635 3.415495 5.427696 6.867590 5.191078 0.000000 7.966135 5.284536 7.074500 6.069827 3.425244 3.894638 5.846267 7.516850 4.645697 2.144360 3.400399 8.352136 8.256813 1.089624 2.168877 9.713899 9.627776 10.283638 4.821724 2.490818 4.317919 7.885531 0.000000 7.569423 4.564480 7.510061 5.736528 3.912389 3.422132 6.119396 6.963061 5.335680 3.405041 2.143832 7.774275 7.580636 2.170564 1.088669 9.011981 8.840670 9.487318 5.958403 4.309579 2.508526 7.233800 2.468361 0.000000 2.834991 5.426074 5.140555 4.675592 7.270265 6.690574 5.413645 3.427824 6.688744 8.647345 7.654837 2.162832 3.898647 9.362583 8.918101 1.090049 3.417251 2.167255 7.417664 9.228871 7.497657 4.989087 10.422195 9.721997 0.000000 5.589408 5.254327 5.498391 4.657613 7.231470 6.537972 5.539563 3.412617 6.768835 8.597655 7.406610 3.869846 2.156829 9.227303 8.692547 3.410978 1.089319 2.160061 7.565417 9.244177 7.170257 2.489287 10.290114 9.447938 4.316173 0.000000 4.526052 4.495647 1.008407 3.361682 4.043809 4.772399 2.067206 3.882120 2.633895 5.063301 6.192023 4.393461 4.540496 6.360945 6.848134 5.375743 5.489394 5.852566 2.488334 4.995775 6.872972 4.668901 7.201778 7.935180 6.031036 6.218024 0.000000 3.557964 3.975199 1.009590 2.658892 4.497314 4.729259 2.071779 2.547157 3.307506 5.786696 6.137124 2.963841 3.123707 6.925969 7.078591 3.780272 3.896770 4.175813 3.667264 6.006536 6.574971 3.515713 7.898444 8.126887 4.507332 4.686169 1.685688 0.000000 4.845989 6.103027 5.963701 5.382062 8.166725 7.479049 6.243562 3.897854 7.596634 9.592484 8.397507 3.397780 3.412299 10.273933 9.733838 2.156757 2.161508 1.089763 8.367748 10.220636 8.127198 4.314451 11.362634 10.505341 2.494576 2.487872 6.778749 5.093104 0.000000 0.8283860 0.2284714 0.2208579 -9.94497 -9.92807 -9.92540 -9.91782 -9.91685 -9.91628 -9.91534 -9.91272 -9.90564 -9.90190 -9.90039 -9.89759 -9.89623 -9.18593 -7.01125 -6.99790 -6.99709 -0.87727 -0.84211 -0.83232 -0.77706 -0.77126 -0.72080 -0.71237 -0.67655 -0.66621 -0.66106 -0.59706 -0.57080 -0.55900 -0.54466 -0.53907 -0.49549 -0.48565 -0.47469 -0.45282 -0.43776 -0.43393 -0.41960 -0.41062 -0.39167 -0.39004 -0.38256 -0.37537 -0.36875 -0.36616 -0.35614 -0.32933 -0.32678 -0.31658 -0.31020 -0.30340 -0.29876 -0.28597 -0.26842 -0.24820 -0.24095 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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 29 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 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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|29 H 1S|2S 0.74381 1.22404 0.97455 1.00938 1.08932 0.92512 1.80029 1.80174 1.78691 0.22696 0.22730 0.22804 0.89833 0.91143 0.72831 0.86839 0.93720 0.59972 1.15973 0.83026 0.88652 0.75309 0.96062 1.14442 0.82893 -0.10663 0.23833 0.27154 1.15914 0.83120 0.82346 0.78649 0.97586 0.95762 1.20020 0.17548 0.16782 0.54608 1.17428 0.81381 0.75669 0.43045 0.90735 0.88743 0.80685 -0.05403 0.20355 0.27405 1.17433 0.81386 0.75978 0.38324 0.93165 0.92091 0.77097 -0.17232 -0.25123 0.20080 1.17431 0.81384 0.76099 0.39554 0.86417 0.93303 0.80561 0.10522 0.03659 0.21750 1.17440 0.81394 0.76388 0.33958 0.91370 0.86953 0.78734 -0.10290 -0.04984 0.18890 1.17429 0.81375 0.75242 0.38700 0.91175 0.80240 0.91396 -0.11575 0.19511 -0.27249 1.17425 0.81401 0.74265 0.54888 0.91636 0.93211 0.81061 0.07046 0.18605 0.26173 1.17433 0.81403 0.75179 0.53362 0.91407 0.94619 0.77616 0.07591 0.17302 0.25292 1.17438 0.81398 0.75697 0.52894 0.93418 0.93750 0.74842 0.01320 0.19161 0.22838 1.17436 0.81377 0.74585 0.69146 0.93546 0.83785 0.82832 0.09567 0.24979 -0.00133 1.17438 0.81396 0.75556 0.53340 0.92793 0.76155 0.93191 0.08394 0.21731 0.16475 1.17439 0.81410 0.75448 0.53153 0.94686 0.91902 0.75377 0.15795 -0.03843 0.24039 1.17437 0.81413 0.75374 0.52850 0.93642 0.92383 0.76657 0.02596 0.05892 0.24980 1.17435 0.81403 0.75229 0.50898 0.90466 0.77957 0.94609 0.02872 0.21508 0.10920 1.17437 0.81413 0.75443 0.51184 0.91742 0.76950 0.93831 0.01316 0.23625 0.11029 1.17439 0.81413 0.75625 0.52578 0.94160 0.76307 0.91416 0.14042 0.23515 -0.04253 0.51842 0.23918 0.51974 0.24714 0.51419 0.22223 0.51593 0.22539 0.51930 0.25213 0.51905 0.24850 0.51409 0.22948 0.51817 0.24589 0.50457 0.20594 0.50052 0.19124 0.51775 0.24601 -1.2766 2.9792 -1.9740 3.7950 -89.9974 -100.5366 -112.7452 0.6505 3.6979 -1.8276 11.0956 0.5565 -11.6521 0.6505 3.6979 -1.8276 18.0849 29.3229 -58.1971 33.7410 -18.0843 -17.2239 -9.9750 -9.5316 -22.8986 2.9621 -4611.8864 -786.4442 -807.0574 66.9267 99.0450 -30.7720 -71.9068 119.1120 -43.4357 -998.2836 -1035.7459 -325.6596 -1.5134 35.7666 25.6184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.62689999999986 AuxInfo=1/0/N:14,17,18,15,10,13,16,11,9,5,8,12,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s2s5;s3s4;s4;s5s7;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s3;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.134618 0.000000 3.352239 3.711835 0.000000 3.212663 1.344808 2.474540 0.000000 5.223343 2.474372 3.740894 2.808543 0.000000 5.039846 1.385968 4.206006 2.359917 1.449222 0.000000 3.443931 2.462070 1.389153 1.458670 2.460571 2.819748 0.000000 2.826466 2.413628 2.945884 1.500995 4.308628 3.706497 2.578491 0.000000 4.504611 2.841970 2.443432 2.451713 1.425183 2.462352 1.408037 3.840590 0.000000 6.494226 3.761626 4.960484 4.240845 1.434914 2.480973 3.795069 5.739415 2.518637 0.000000 6.194214 2.422848 5.635373 3.655748 2.490590 1.430178 4.249845 4.832295 3.773564 2.847749 0.000000 1.833410 3.543865 3.295392 2.583391 5.263945 4.778192 3.320584 1.416789 4.636476 6.675894 5.903643 0.000000 4.125935 3.020796 3.958448 2.513776 5.120003 4.332206 3.632970 1.422444 4.804962 6.504986 5.249596 2.418386 0.000000 7.390383 4.224361 6.184261 5.043310 2.457859 2.838755 4.917396 6.487766 3.781753 1.396989 2.453137 7.485840 7.114648 0.000000 7.264117 3.703231 6.472934 4.811910 2.855387 2.452891 5.105641 6.108927 4.279241 2.459645 1.397636 7.156298 6.576088 1.433202 0.000000 2.773792 4.742542 4.437881 3.878839 6.631362 6.054136 4.649613 2.479842 6.003454 8.052165 7.090851 1.409700 2.820262 8.820687 8.399449 0.000000 4.632639 4.356225 4.949470 3.825911 6.512876 5.701123 4.874530 2.472946 6.131669 7.906675 6.547463 2.802005 1.409944 8.502170 7.903243 2.445830 0.000000 4.098129 5.070358 5.146708 4.361577 7.165427 6.442481 5.289330 2.861806 6.640192 8.592781 7.370102 2.433098 2.445052 9.271799 8.730124 1.412283 1.414415 0.000000 5.093834 3.939219 2.697296 3.457893 2.184978 3.461837 2.174886 4.745424 1.097372 2.766275 4.668208 5.413952 5.723590 4.153964 4.940459 6.755321 7.004644 7.450398 0.000000 6.928243 4.656090 5.119022 4.910247 2.190085 3.474512 4.164086 6.402129 2.764428 1.097011 3.944758 7.257288 7.235413 2.169431 3.456753 8.649232 8.627926 9.258406 2.558473 0.000000 6.389246 2.615529 6.203918 3.957537 3.467754 2.167274 4.851054 4.863924 4.628106 3.942011 1.094638 5.919212 5.086985 3.460437 2.185000 6.966268 6.263842 7.117603 5.600753 5.039006 0.000000 4.983296 2.843282 4.289829 2.671528 4.842289 3.991700 3.763124 2.160410 4.716969 6.136431 4.773297 3.404746 1.094639 6.639924 6.053919 3.914602 2.182149 3.442082 5.654165 6.908800 4.595401 0.000000 8.382909 5.320129 7.114035 6.119850 3.451887 3.934685 5.902334 7.575012 4.677029 2.163507 3.438523 8.556456 8.199971 1.096019 2.190029 9.901600 9.589868 10.366441 4.869737 2.499130 4.361869 7.698899 0.000000 8.184750 4.587585 7.548716 5.782046 3.950659 3.448612 6.174208 6.999011 5.374625 3.444015 2.167128 8.044726 7.367959 2.192147 1.095389 9.234898 8.643394 9.504139 6.019487 4.351737 2.530254 6.797921 2.512070 0.000000 2.870303 5.638256 5.051726 4.754539 7.411989 6.903033 5.392501 3.461064 6.723631 8.808573 7.942905 2.172777 3.913743 9.607445 9.224136 1.093841 3.443921 2.186492 7.401419 9.356599 7.829711 5.007830 10.672399 10.059729 0.000000 5.727092 5.066670 5.839957 4.687506 7.234850 6.359697 5.742626 3.459318 6.935836 8.583790 7.080006 3.896922 2.173872 9.096766 8.423623 3.439571 1.094980 2.181012 7.811082 9.333399 6.707555 2.514433 10.168032 9.093024 4.353530 0.000000 3.991416 4.546870 1.016512 3.397027 4.079853 4.824913 2.094385 3.959878 2.664207 5.102341 6.241532 4.207745 4.953875 6.425848 6.917423 5.300703 5.911441 6.057272 2.485454 5.040721 6.920996 5.241337 7.259742 8.010590 5.809543 6.780291 0.000000 2.945732 4.020942 1.016304 2.681847 4.556314 4.784533 2.098308 2.590345 3.361154 5.854496 6.190576 2.653588 3.544482 7.014031 7.162092 3.610454 4.307786 4.331674 3.706630 6.088751 6.618489 4.086797 7.986201 8.211134 4.185276 5.229908 1.743099 0.000000 4.945267 6.137040 6.133329 5.456671 8.259835 7.515283 6.361045 3.956928 7.723115 9.686368 8.398168 3.425282 3.441403 10.349332 9.770477 2.172459 2.185773 1.095140 8.511816 10.352202 8.084634 4.354462 11.444766 10.512919 2.515358 2.522639 7.002582 5.261879 0.000000 0.7938817 0.2290343 0.2047187 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 8061 LenP2D= 26481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.53D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1146.47784126794 -1146.53854072832 -0.060699460374 -1146.67606839075 -0.137527662432 -1146.15931821338 0.516750177370 -1146.69870115580 -0.539382942423 -1146.75346091629 -0.054759760488 -1146.75461407270 -0.001153156408 -1146.75468662518 -0.000072552483 -1146.75470184633 -0.000015221151 -1146.75470536669 -0.000003520360 -1146.75475203241 -0.000046665713 -1146.75475243441 -0.000000402001 -1146.75475230162 0.000000132785 -1146.75475246981 -0.000000168191 -1146.75475247419 -0.000000004374 -1146.75475247441 -0.000000000223 -1146.75475247445 -0.000000000038 -1146.75475247447 -0.000000000025 -1146.75475247 18 1.142747157620e+03 -5.305760496055e+03 1.708357579195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.02249366e-01 1.17209881e+00 -7.76622804e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.018904209 0.006731505 0.043331921 0.010841982 -0.011710837 -0.001596642 0.004503170 -0.008965271 -0.008285406 0.003089566 0.015085593 0.000320092 0.004004054 0.009702477 -0.000027018 -0.007138466 -0.015786919 -0.001654818 -0.016681980 0.000263775 0.005494901 0.004767126 0.002431532 -0.000973430 0.011039587 -0.003404522 0.000015064 -0.009474357 0.011925640 0.000464275 -0.019823499 0.000175718 -0.000633911 -0.014284037 -0.002891695 -0.025775412 0.002331168 -0.000020604 -0.005632795 0.012631703 -0.010830518 -0.000218824 0.018502374 -0.001102980 0.000632387 -0.006243303 -0.001167170 0.005263647 -0.005403737 -0.002539964 -0.011149328 -0.010122194 -0.001855572 -0.001093530 0.001394943 0.006581406 0.000737956 0.002836092 0.005186158 0.000373187 -0.002064888 -0.001280546 -0.000206290 0.002416310 0.000468020 -0.001715001 0.004256021 0.001501682 0.000256540 0.002336516 -0.004199299 -0.000202121 -0.001082356 -0.000038325 0.002758330 -0.001869888 -0.000716453 -0.003592804 0.005457079 0.011318470 0.002229813 -0.011344662 -0.004205475 0.000752547 -0.003778535 -0.000655828 0.000126668 0.043331921 0.008849920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1146.76662726852 -1146.76693185706 -0.000304588544 -1146.76692960441 0.000002252654 -1146.76693340094 -0.000003796532 -1146.76705759868 -0.000124197742 -1146.76705729962 0.000000299061 -1146.76705774779 -0.000000448173 -1146.76705790029 -0.000000152495 -1146.76705794674 -0.000000046449 -1146.76705794741 -0.000000000672 -1146.76705794747 -0.000000000058 -1146.76705794747 -0.000000000004 -1146.76705794749 -0.000000000014 -1146.76705795 13 1.141955551339e+03 -5.269780315963e+03 1.690827731097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V -100.705676 -14.014454 -13.994459 -9.974295 -9.961189 -9.949026 -9.935476 -9.930398 -9.926011 -9.923914 -9.920222 -9.919087 -9.918377 -9.908037 -9.905688 -9.903460 -9.901518 -9.899156 -9.184691 -7.010395 -6.996886 -6.996294 -0.872579 -0.839197 -0.813867 -0.768057 -0.762172 -0.716418 -0.710232 -0.676279 -0.664140 -0.658984 -0.596308 -0.571054 -0.557858 -0.543562 -0.537384 -0.495731 -0.486771 -0.475810 -0.452085 -0.438206 -0.429696 -0.417784 -0.408929 -0.389980 -0.388045 -0.381149 -0.373474 -0.368178 -0.362827 -0.351551 -0.329818 -0.325477 -0.316670 -0.311017 -0.304462 -0.293793 -0.285296 -0.270087 -0.247593 -0.241954 -0.227531 -0.209114 -0.201280 -0.176465 -0.079778 -0.054576 -0.051109 -0.031076 -0.019821 -0.012505 0.050002 0.057959 0.082827 0.095180 0.110667 0.114835 0.122388 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57.407522 57.409171 57.399770 57.407037 57.396779 57.401236 57.399365 57.393718 57.391382 57.383414 57.379176 80.071236 80.067206 561.978989 1.141955551339D+03 PT2274.800S 2018-02-28T17:30:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.019154 0.033191 -0.623352 -0.200420 0.468010 -0.106794 0.301474 0.437560 -0.457110 -0.412045 -0.327572 -0.371196 -0.364680 -0.254040 -0.232224 -0.232988 -0.239703 -0.222418 0.242398 0.233120 0.263586 0.258686 0.228571 0.232447 0.256433 0.235943 0.289485 0.308243 0.236240 0.00000 -9.94903 -9.93548 -9.93040 -9.92601 -9.92391 -9.92022 -9.91909 -9.91838 -9.90804 -9.90569 -9.90346 -9.90152 -9.89916 -9.18469 -7.01040 -6.99689 -6.99629 -0.87258 -0.83920 -0.81387 -0.76806 -0.76217 -0.71642 -0.71023 -0.67628 -0.66414 -0.65898 -0.59631 -0.57105 -0.55786 -0.54356 -0.53738 -0.49573 -0.48677 -0.47581 -0.45209 -0.43821 -0.42970 -0.41778 -0.40893 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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|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|V|V|V|V|V|V|V -100.70568 -14.01445 -13.99446 -9.97430 -9.96119 -9.94903 -9.93548 -9.93040 -9.92601 -9.92391 -9.92022 -9.91909 -9.91838 -9.90804 -9.90569 -9.90346 -9.90152 -9.89916 -9.18469 -7.01040 -6.99689 -6.99629 -0.87258 -0.83920 -0.81387 -0.76806 -0.76217 -0.71642 -0.71023 -0.67628 -0.66414 -0.65898 -0.59631 -0.57105 -0.55786 -0.54356 -0.53738 -0.49573 -0.48677 -0.47581 -0.45209 -0.43821 -0.42970 -0.41778 -0.40893 -0.38998 -0.38804 -0.38115 -0.37347 -0.36818 -0.36283 -0.35155 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0.81397 0.76427 0.32609 0.91267 0.86672 0.78536 -0.12592 -0.07366 0.18881 1.17434 0.81380 0.75260 0.42121 0.90486 0.80805 0.89067 -0.12733 0.15973 -0.22941 1.17427 0.81404 0.74078 0.56699 0.90449 0.92503 0.81482 0.07740 0.18247 0.26702 1.17436 0.81405 0.75028 0.55369 0.90734 0.93345 0.77731 0.07312 0.17408 0.25670 1.17441 0.81400 0.75637 0.54251 0.92672 0.92991 0.74971 0.00951 0.18478 0.23242 1.17450 0.81379 0.74069 0.74008 0.93155 0.82506 0.77157 0.08374 0.25698 0.00471 1.17442 0.81397 0.75737 0.55165 0.92965 0.76793 0.90258 0.09243 0.18340 0.17482 1.17442 0.81413 0.75466 0.54008 0.94037 0.90749 0.75253 0.15538 -0.02802 0.23914 1.17440 0.81416 0.75302 0.54200 0.92456 0.91626 0.76687 0.03062 0.06686 0.24985 1.17438 0.81407 0.75328 0.51947 0.90139 0.79034 0.92367 0.04324 0.19435 0.11809 1.17441 0.81415 0.75483 0.52718 0.90954 0.78410 0.91441 0.00436 0.23557 0.11886 1.17442 0.81415 0.75655 0.53649 0.93777 0.77589 0.88750 0.13624 0.21233 -0.00883 0.51422 0.25309 0.51575 0.25542 0.51279 0.22802 0.51243 0.22740 0.51626 0.25885 0.51575 0.25579 0.51150 0.23092 0.51482 0.25118 0.49538 0.20247 0.49172 0.17577 0.51473 0.24919 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.045574 -0.017634 -0.671554 -0.154015 0.472787 -0.105432 0.367282 0.431477 -0.467321 -0.414394 -0.320330 -0.342660 -0.348205 -0.250194 -0.238594 -0.232285 -0.237388 -0.222515 0.232695 0.228828 0.259194 0.260177 0.224889 0.228462 0.257580 0.233994 0.302148 0.332505 0.236078 0.00000 -5.61500784e-01 1.06438995e+00 -4.54074712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4272 2.7054 -1.1541 3.2693 -89.7721 -99.1311 -114.4489 1.4316 3.2713 4.5848 11.3452 1.9863 -13.3315 1.4316 3.2713 4.5848 22.1219 9.4545 -55.0815 33.7036 -27.2524 -18.3518 -1.7972 -20.6806 -10.7140 -2.8716 -4735.6730 -854.3440 -828.0331 115.8316 147.0207 13.2265 -133.4256 181.6308 -158.1650 -1032.2856 -1085.1252 -328.7174 -3.8645 51.2678 47.4856 0 -1146.7670579 3.472E-9 6.241E-5 8.4349073,1.476731,-9.9116383,1.0643354,2.4321606,3.4086868 C01 [X(C15H11Cl1N2)] -0.5615008 1.06439 -0.4540747 @ 0.000008879 0.000002012 0.000107671 0.000069344 -0.000012924 -0.000025672 0.000055947 -0.000034749 0.000129489 -0.000052936 0.000102720 0.000108280 0.000025017 0.000153418 0.000041136 -0.000080905 -0.000094621 -0.000067543 -0.000217135 0.000099447 -0.000051239 0.000102918 0.000034420 0.000075569 0.000134161 -0.000102630 -0.000011232 -0.000044347 -0.000030108 0.000004284 0.000032957 0.000040183 0.000011973 -0.000064081 -0.000062752 -0.000239402 -0.000111877 -0.000038036 -0.000035515 -0.000028679 -0.000056091 -0.000011719 0.000021965 0.000040275 0.000011405 0.000002378 0.000012794 0.000047965 0.000043587 0.000021124 0.000026726 0.000033240 -0.000002423 -0.000017807 -0.000022979 -0.000003787 0.000010749 0.000012794 -0.000023651 0.000001329 0.000008615 -0.000004638 -0.000006042 0.000006292 0.000010334 0.000010920 -0.000013742 0.000021393 0.000005542 -0.000029996 -0.000001849 -0.000006668 0.000014922 0.000000597 -0.000015310 0.000004398 0.000009993 0.000005489 0.000002720 -0.000085041 -0.000067499 0.000079856 -0.000006403 -0.000040769 0.000006686 0.000010992 -0.000002108 243.62689999999986 AuxInfo=1/0/N:14,17,18,15,10,13,16,11,9,5,8,12,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s2s5;s3s4;s4;s5s7;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s3;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000269181 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 0 1 AuxInfo=1/0/N:14,17,18,15,10,13,16,11,9,5,8,12,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s2s5;s3s4;s4;s5s7;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s3;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19490.inp" -scrdir="/scratch/" chk=000269181-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269181 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000322 0.000076 0.013300 0.002775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.617063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.2299888420 210 488 210 66 66 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.62689999999986 AuxInfo=1/0/N:14,17,18,15,10,13,16,11,9,5,8,12,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s2s5;s3s4;s4;s5s7;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s3;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.134618 0.000000 3.352239 3.711834 0.000000 3.212663 1.344807 2.474540 0.000000 5.223343 2.474372 3.740895 2.808543 0.000000 5.039846 1.385968 4.206007 2.359917 1.449222 0.000000 3.443931 2.462069 1.389153 1.458670 2.460571 2.819748 0.000000 2.826466 2.413628 2.945884 1.500995 4.308627 3.706498 2.578491 0.000000 4.504611 2.841969 2.443432 2.451713 1.425182 2.462352 1.408037 3.840590 0.000000 6.494226 3.761626 4.960484 4.240844 1.434914 2.480972 3.795069 5.739414 2.518636 0.000000 6.194214 2.422848 5.635373 3.655747 2.490589 1.430177 4.249845 4.832295 3.773563 2.847748 0.000000 1.833411 3.543865 3.295392 2.583391 5.263945 4.778193 3.320584 1.416789 4.636475 6.675893 5.903642 0.000000 4.125935 3.020797 3.958448 2.513776 5.120003 4.332207 3.632971 1.422444 4.804963 6.504986 5.249596 2.418386 0.000000 7.390383 4.224361 6.184261 5.043309 2.457859 2.838754 4.917395 6.487766 3.781753 1.396989 2.453136 7.485840 7.114649 0.000000 7.264117 3.703231 6.472935 4.811910 2.855388 2.452890 5.105642 6.108927 4.279241 2.459645 1.397636 7.156298 6.576088 1.433202 0.000000 2.773792 4.742542 4.437881 3.878839 6.631362 6.054137 4.649612 2.479842 6.003454 8.052164 7.090850 1.409699 2.820261 8.820686 8.399449 0.000000 4.632640 4.356225 4.949469 3.825911 6.512876 5.701124 4.874530 2.472947 6.131670 7.906675 6.547463 2.802006 1.409944 8.502171 7.903244 2.445830 0.000000 4.098129 5.070358 5.146707 4.361577 7.165427 6.442481 5.289330 2.861806 6.640192 8.592781 7.370102 2.433098 2.445052 9.271799 8.730124 1.412283 1.414415 0.000000 5.093834 3.939219 2.697296 3.457893 2.184979 3.461838 2.174886 4.745424 1.097373 2.766275 4.668208 5.413952 5.723591 4.153965 4.940460 6.755320 7.004645 7.450398 0.000000 6.928243 4.656090 5.119022 4.910247 2.190085 3.474511 4.164086 6.402129 2.764428 1.097011 3.944757 7.257288 7.235413 2.169431 3.456753 8.649232 8.627926 9.258406 2.558474 0.000000 6.389247 2.615530 6.203918 3.957538 3.467754 2.167274 4.851055 4.863924 4.628106 3.942011 1.094638 5.919213 5.086986 3.460437 2.185000 6.966268 6.263843 7.117603 5.600753 5.039006 0.000000 4.983297 2.843282 4.289829 2.671528 4.842289 3.991700 3.763124 2.160410 4.716969 6.136431 4.773298 3.404747 1.094640 6.639924 6.053920 3.914602 2.182150 3.442082 5.654166 6.908800 4.595402 0.000000 8.382908 5.320129 7.114034 6.119849 3.451886 3.934684 5.902334 7.575011 4.677029 2.163507 3.438523 8.556456 8.199971 1.096018 2.190029 9.901599 9.589869 10.366440 4.869737 2.499129 4.361869 7.698899 0.000000 8.184750 4.587586 7.548716 5.782046 3.950659 3.448611 6.174208 6.999011 5.374624 3.444015 2.167129 8.044726 7.367960 2.192147 1.095389 9.234898 8.643395 9.504139 6.019487 4.351737 2.530254 6.797922 2.512070 0.000000 2.870303 5.638256 5.051726 4.754540 7.411989 6.903034 5.392501 3.461064 6.723632 8.808573 7.942905 2.172777 3.913743 9.607445 9.224136 1.093841 3.443921 2.186493 7.401419 9.356599 7.829711 5.007830 10.672399 10.059729 0.000000 5.727092 5.066671 5.839956 4.687507 7.234850 6.359698 5.742626 3.459318 6.935836 8.583790 7.080006 3.896922 2.173872 9.096766 8.423624 3.439570 1.094979 2.181011 7.811083 9.333399 6.707556 2.514433 10.168032 9.093025 4.353530 0.000000 3.991416 4.546870 1.016513 3.397028 4.079853 4.824914 2.094385 3.959878 2.664207 5.102341 6.241532 4.207746 4.953876 6.425848 6.917424 5.300702 5.911441 6.057273 2.485454 5.040721 6.920997 5.241338 7.259742 8.010591 5.809544 6.780291 0.000000 2.945732 4.020941 1.016304 2.681847 4.556314 4.784534 2.098308 2.590345 3.361154 5.854496 6.190575 2.653587 3.544482 7.014031 7.162092 3.610453 4.307786 4.331673 3.706630 6.088751 6.618490 4.086797 7.986201 8.211134 4.185276 5.229907 1.743100 0.000000 4.945267 6.137039 6.133328 5.456671 8.259834 7.515284 6.361044 3.956928 7.723114 9.686367 8.398168 3.425282 3.441403 10.349331 9.770477 2.172459 2.185773 1.095140 8.511816 10.352201 8.084634 4.354462 11.444765 10.512919 2.515358 2.522638 7.002582 5.261878 0.000000 C15H11ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.62689999999986 AuxInfo=1/0/N:14,17,18,15,10,13,16,11,9,5,8,12,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s2s5;s3s4;s4;s5s7;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s3;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7938817 0.2290343 0.2047187 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= 9045 NPrTT= 46163 LenC2= 8061 LenP2D= 26481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.53D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1146.50701961730 -1146.54886257450 -0.041842957203 -1146.68095442070 -0.132091846198 -1146.23956296218 0.441391458518 -1146.72322963752 -0.483666675342 -1146.76535325823 -0.042123620707 -1146.76673072979 -0.001377471558 -1146.76688250884 -0.000151779055 -1146.76689581867 -0.000013309830 -1146.76689971078 -0.000003892108 -1146.76704273077 -0.000143019992 -1146.76704302798 -0.000000297206 -1146.76704288062 0.000000147360 -1146.76704308275 -0.000000202132 -1146.76704309069 -0.000000007937 -1146.76704309112 -0.000000000430 -1146.76704309120 -0.000000000084 -1146.76704309123 -0.000000000028 -1146.76704309 18 1.141955629488e+03 -5.269780359057e+03 1.690827697635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138727. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 8.61D+02 1.44D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 1.55D+02 2.00D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 8.04D-01 7.44D-02. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 4.71D-04 1.33D-03. 72 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 8.53D-08 2.45D-05. 11 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 1.25D-11 3.34D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 2.82D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.491 -1.262 176.522 -16.641 6.279 110.747 585.672 -17.745 384.092 -42.374 23.172 205.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1838.500S 2018-02-28T17:38:57.000+01:00 -100.70569 -14.01445 -13.99446 -9.97430 -9.96119 -9.94903 -9.93548 -9.93039 -9.92602 -9.92392 -9.92022 -9.91909 -9.91837 -9.90804 -9.90568 -9.90346 -9.90151 -9.89915 -9.18470 -7.01041 -6.99690 -6.99630 -0.87258 -0.83919 -0.81387 -0.76805 -0.76217 -0.71642 -0.71023 -0.67628 -0.66414 -0.65898 -0.59631 -0.57105 -0.55786 -0.54356 -0.53738 -0.49573 -0.48677 -0.47581 -0.45208 -0.43820 -0.42970 -0.41778 -0.40893 -0.38998 -0.38805 -0.38115 -0.37347 -0.36817 -0.36283 -0.35155 -0.32982 -0.32548 -0.31667 -0.31101 -0.30446 -0.29380 -0.28530 -0.27009 -0.24759 -0.24196 -0.22753 -0.20911 -0.20128 -0.17647 -0.07978 -0.05458 -0.05111 -0.03107 -0.01982 -0.01250 0.05000 0.05797 0.08283 0.09518 0.11068 0.11484 0.12240 0.12578 0.13069 0.13641 0.13841 0.14285 0.14765 0.15925 0.18816 0.19056 0.19655 0.20533 0.21815 0.22473 0.23099 0.24196 0.24791 0.25133 0.25866 0.26307 0.27026 0.27867 0.29029 0.30042 0.30388 0.31595 0.32008 0.32359 0.33484 0.33973 0.34641 0.35303 0.35734 0.36151 0.36498 0.36894 0.37220 0.37794 0.38428 0.39257 0.39659 0.39852 0.40556 0.40766 0.41921 0.42031 0.42604 0.42847 0.43834 0.44286 0.45820 0.46876 0.47960 0.48712 0.49577 0.50210 0.51737 0.52889 0.54008 0.54843 0.57591 0.58179 0.58641 0.59950 0.60863 0.62501 0.63752 0.64562 0.65638 0.67769 0.68790 0.70115 0.70845 0.72549 0.74837 0.76032 0.76136 0.79754 0.81012 0.82506 0.86026 0.88422 0.90101 0.90579 0.92328 0.93357 0.95777 0.96247 0.98416 1.00093 1.01953 1.02274 1.05555 1.06370 1.09351 1.12804 1.13197 1.15122 1.16512 1.17946 1.20857 1.21883 1.26770 1.28818 1.30057 1.33684 1.45186 1.45827 1.47122 1.51953 5.89101 5.91045 5.93910 8.85176 22.25752 22.40160 22.48835 22.53038 22.55864 22.57031 22.57670 22.64342 22.65134 22.66667 22.69160 22.69849 22.75173 22.76769 22.78216 31.50035 31.57392 217.76018 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.045629 -0.017750 -0.671596 -0.154020 0.472697 -0.105244 0.367388 0.431453 -0.467290 -0.414400 -0.320344 -0.342605 -0.348228 -0.250178 -0.238624 -0.232285 -0.237414 -0.222485 0.232699 0.228831 0.259186 0.260204 0.224870 0.228464 0.257575 0.234018 0.302143 0.332496 0.236066 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 Cl N N C C C C C C C C C C C C C C C -0.045629 -0.017750 -0.036957 -0.154020 0.472697 -0.105244 0.367388 0.431453 -0.234592 -0.185569 -0.061158 -0.342605 -0.088024 -0.025308 -0.010160 0.025290 -0.003395 0.013581 0.00000 5.62450946e-01 -5.60114866e-01 -1.01200872e+00 3.01490817e+02 -1.26231924e+00 1.76521813e+02 -1.66405602e+01 6.27910300e+00 1.10746639e+02 -8.0974 -4.5260 -0.0020 -0.0013 -0.0009 4.8890 31.7666 50.7750 74.6122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6995 50.7667 74.6099 124.1561 140.8864 151.1030 209.2343 253.1369 274.0825 292.2167 314.3129 369.9877 383.6075 396.6947 413.8469 435.8574 450.2759 474.3698 479.7770 509.9078 542.1279 562.0918 579.5928 611.1658 644.0379 696.4329 714.5863 721.3440 738.3966 758.6579 763.6277 798.6689 811.5283 853.3772 869.6036 891.5977 893.5943 952.4833 961.8495 987.3860 987.7498 991.1924 1014.3825 1020.7030 1051.0585 1057.6643 1120.2514 1120.9035 1162.9197 1171.7057 1207.6486 1219.3362 1247.0347 1258.4826 1296.4261 1344.4686 1361.1126 1372.5792 1404.2623 1417.9861 1444.8110 1455.2397 1470.8746 1492.7537 1548.2757 1565.9598 1600.1150 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