Gaussian 09 GINC-KIMIK2068 CBGUSER 000238015 EM64L-G09RevD.01 9-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 261.04649999999987 0 1 AuxInfo=1/0/N:11,14,10,12,8,16,13,15,9,17,2,1,6,7,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26ClClNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s8;s8;s9;s1s10;s11;s5s6s12;s2s13s14;s4s5s7;s3;s10;s11;s12;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27874.inp" -scrdir="/scratch/" chk=000238015.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 000238015 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 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 13 16 8 9 18 9 17 15 17 15 23 24 17 25 26 10 11 12 13 19 14 20 15 21 16 16 22 1.7179 1.7127 1.4235 1.4049 1.0249 1.3706 1.3897 1.3819 1.3802 1.3859 1.0104 1.0044 1.3843 1.0095 1.0087 1.4153 1.4089 1.4149 1.3924 1.0891 1.3928 1.0961 1.4134 1.079 1.3984 1.3996 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 15 15 15 23 17 17 25 3 3 10 3 3 4 8 8 13 8 8 14 9 9 15 1 1 10 11 11 16 5 5 6 2 2 13 4 4 5 3 3 3 4 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 9 18 18 17 17 23 24 24 25 26 26 10 11 11 4 12 12 13 19 19 14 20 20 15 21 21 10 16 16 16 22 22 6 12 12 13 14 14 5 7 7 128.6871 115.7455 115.4514 116.195 115.8352 119.1617 119.9911 116.7195 118.885 119.0852 117.4409 115.9182 124.0923 119.9647 119.8863 117.7628 122.3484 119.0282 121.2979 119.6729 120.003 120.5531 119.4437 117.323 121.8246 120.8465 119.1747 119.8003 121.025 120.1469 120.0744 119.7786 115.7753 122.4273 121.7555 120.3003 119.8681 119.8316 125.846 116.7577 117.3568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 18 8 8 18 18 17 17 9 9 17 17 15 15 23 23 24 24 25 25 26 26 3 3 11 11 3 3 10 10 3 3 4 4 8 8 19 19 8 8 20 20 9 9 21 21 1 1 10 10 11 11 22 22 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 9 9 17 17 15 15 17 17 15 15 15 15 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 11 10 11 4 12 4 12 3 12 5 7 6 12 4 7 5 12 5 12 4 5 4 5 13 19 13 19 14 20 14 20 15 21 15 21 1 16 1 16 16 22 16 22 5 6 5 6 2 14 2 14 2 13 2 13 166.9081 -14.9088 -8.9606 169.2225 -1.5445 179.0251 174.3343 -5.0961 179.8565 -0.7401 1.6733 -175.9715 177.1828 -0.5008 -1.0612 176.571 9.4998 -172.7997 165.9242 -16.3753 -169.023 13.1264 -13.6368 168.5126 178.3748 -1.986 0.1116 179.7507 -178.3923 1.7492 -0.2786 179.8629 178.7782 -0.3507 -0.6373 -179.7662 -179.9804 0.0776 0.3745 -179.5675 0.2562 -179.9083 -179.8837 -0.0482 1.2984 -176.2483 -179.5637 2.8896 -0.0109 179.9573 179.9308 -0.101 179.9006 -0.0677 0.0646 -179.9037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41423 LenC2= 6942 LenP2D= 22453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.40D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00595 0.01445 0.01504 0.01656 0.01754 0.01789 0.01849 0.01882 0.01890 0.01899 0.01901 0.01907 0.01929 0.01960 0.01985 0.02045 0.02081 0.02107 0.02117 0.02132 0.02146 0.02153 0.05121 0.14827 0.15962 0.15997 0.16000 0.16000 0.16001 0.16003 0.16006 0.16030 0.20488 0.23009 0.23474 0.23824 0.24195 0.24636 0.24996 0.24999 0.25000 0.25001 0.25081 0.25544 0.26504 0.34032 0.34096 0.34555 0.34920 0.36256 0.38634 0.40825 0.40941 0.42220 0.42525 0.43548 0.43773 0.44388 0.45653 0.45920 0.46002 0.46088 0.46119 0.46335 0.46839 0.47000 0.48008 0.48438 0.48957 0.50303 0.51885 0.63371 RFO step: Lambda=-4.12400776D-07. 1 2 3 0.00158771 0.00000278 0.00000000 0.00000297 0.00000284 0.00000284 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 3.42937 3.42589 2.66925 2.64711 1.93050 2.58316 2.59794 2.59450 2.58238 2.60850 1.92269 1.91850 2.60138 1.91954 1.91887 2.69138 2.68913 2.68626 2.65517 2.07066 2.66049 2.05974 2.68514 2.06716 2.66374 2.66514 2.06773 2.29192 2.00274 1.98851 2.01857 2.02138 2.05784 2.12700 2.09834 2.07591 2.08514 2.12209 2.03769 2.16977 2.07573 2.08621 2.06016 2.13681 2.10130 2.10744 2.07445 2.09030 2.06989 2.12299 2.03860 2.12488 2.11970 2.06031 2.11655 2.10633 2.11530 2.09091 2.07697 2.01633 2.13229 2.13456 2.12357 2.08220 2.07741 2.21871 2.03014 2.03433 3.13621 -0.00514 -0.00098 3.14085 0.00901 -3.13302 -3.13695 0.00421 3.14088 -0.00026 -0.00117 3.13981 3.14119 -0.00015 0.00137 -3.13961 -0.00188 3.13946 3.14091 -0.00093 3.13714 -0.00500 0.00511 -3.13703 -3.14136 -0.00052 0.00001 3.14085 3.14109 -0.00071 -0.00027 3.14113 -3.13985 0.00320 0.00129 -3.13884 3.14140 0.00012 0.00055 -3.14073 0.00040 3.14151 -3.14099 0.00012 -0.00107 3.14079 3.13907 -0.00226 0.00110 -3.14127 -3.14081 0.00001 3.14057 -0.00026 -0.00055 -3.14138 0.00002 0.00001 -0.00004 -0.00006 0.00000 0.00003 -0.00007 0.00001 -0.00009 0.00001 0.00004 0.00007 0.00008 0.00004 0.00004 -0.00004 0.00007 0.00005 0.00001 0.00006 0.00005 -0.00005 0.00001 0.00005 0.00016 0.00000 0.00004 0.00006 -0.00005 -0.00001 0.00004 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00005 0.00004 -0.00001 -0.00003 0.00012 -0.00004 -0.00008 -0.00005 0.00005 0.00000 -0.00003 0.00001 0.00003 0.00007 0.00000 -0.00007 0.00010 -0.00003 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 0.00005 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00027 -0.00005 -0.00012 -0.00001 -0.00006 -0.00021 -0.00007 -0.00021 0.00014 0.00020 0.00024 0.00026 0.00017 0.00019 -0.00014 0.00016 0.00016 0.00005 0.00021 0.00007 -0.00011 0.00007 0.00020 0.00038 0.00003 0.00015 0.00032 -0.00027 -0.00005 0.00006 -0.00007 -0.00004 0.00009 -0.00006 0.00015 0.00001 -0.00016 -0.00016 0.00032 -0.00016 0.00005 0.00006 -0.00011 0.00051 -0.00013 -0.00038 -0.00027 0.00040 -0.00013 -0.00006 -0.00001 0.00007 0.00037 -0.00006 -0.00031 0.00048 -0.00010 -0.00038 -0.00009 0.00005 0.00005 -0.00006 0.00031 -0.00025 0.00014 -0.00009 0.00000 0.00060 0.00070 0.00060 0.00071 -0.00108 -0.00061 -0.00109 -0.00062 0.00019 -0.00031 0.00040 0.00090 -0.00011 0.00004 -0.00027 -0.00077 0.00111 0.00096 0.00013 -0.00002 0.00164 0.00209 -0.00152 -0.00107 0.00032 0.00026 0.00022 0.00017 -0.00014 -0.00042 -0.00003 -0.00032 -0.00038 -0.00090 0.00011 -0.00041 -0.00003 -0.00026 0.00002 -0.00020 -0.00013 -0.00015 0.00017 0.00015 0.00003 0.00018 0.00055 0.00071 -0.00004 -0.00014 0.00020 0.00010 0.00000 0.00010 0.00002 0.00012 0.00003 0.00005 -0.00011 -0.00010 0.00002 0.00012 -0.00002 0.00010 -0.00002 -0.00011 -0.00011 -0.00009 -0.00006 -0.00009 -0.00010 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00002 -0.00006 -0.00004 -0.00004 0.00014 -0.00007 0.00001 -0.00020 0.00005 0.00015 0.00008 0.00012 -0.00022 0.00010 0.00012 0.00000 -0.00011 0.00013 0.00012 -0.00001 -0.00012 0.00003 -0.00005 0.00003 0.00019 -0.00007 -0.00012 -0.00004 0.00005 -0.00001 -0.00007 0.00000 0.00007 0.00005 0.00004 -0.00009 0.00015 -0.00004 -0.00011 0.00010 0.00000 -0.00010 0.00003 0.00007 -0.00010 -0.00016 0.00011 0.00005 0.00235 0.00216 0.00132 0.00114 -0.00116 -0.00196 -0.00013 -0.00094 -0.00014 0.00070 -0.00004 0.00015 0.00012 -0.00008 -0.00027 -0.00046 0.00031 0.00050 0.00062 0.00082 0.00117 0.00134 -0.00141 -0.00124 -0.00029 0.00015 -0.00012 0.00032 0.00013 0.00064 -0.00006 0.00045 -0.00018 -0.00032 -0.00101 -0.00115 -0.00005 0.00028 -0.00049 -0.00016 0.00008 0.00031 -0.00045 -0.00022 0.00067 0.00047 0.00081 0.00061 -0.00016 0.00009 -0.00050 -0.00025 0.00032 0.00007 0.00009 -0.00015 -0.00017 -0.00022 -0.00015 -0.00022 0.00001 0.00006 -0.00022 0.00003 -0.00023 0.00004 0.00009 0.00015 0.00020 0.00008 0.00009 -0.00015 0.00016 0.00016 -0.00001 0.00022 0.00009 -0.00017 0.00003 0.00016 0.00052 -0.00004 0.00015 0.00012 -0.00021 0.00010 0.00014 0.00005 -0.00026 0.00019 0.00007 0.00016 -0.00010 -0.00003 -0.00004 0.00031 -0.00027 0.00007 0.00001 -0.00009 0.00070 -0.00020 -0.00050 -0.00031 0.00045 -0.00014 -0.00013 -0.00001 0.00014 0.00042 -0.00001 -0.00040 0.00063 -0.00014 -0.00049 0.00001 0.00005 -0.00006 -0.00004 0.00038 -0.00035 -0.00003 0.00000 0.00003 0.00295 0.00286 0.00192 0.00184 -0.00224 -0.00257 -0.00123 -0.00156 0.00005 0.00039 0.00037 0.00105 0.00001 -0.00004 -0.00054 -0.00123 0.00141 0.00146 0.00075 0.00080 0.00281 0.00342 -0.00293 -0.00232 0.00003 0.00041 0.00011 0.00049 -0.00001 0.00021 -0.00009 0.00013 -0.00055 -0.00122 -0.00089 -0.00156 -0.00008 0.00002 -0.00046 -0.00036 -0.00005 0.00016 -0.00028 -0.00007 0.00071 0.00065 0.00137 0.00131 -0.00020 -0.00005 -0.00030 -0.00016 0.00031 0.00017 0.00011 -0.00003 3.42919 3.42567 2.66910 2.64689 1.93051 2.58322 2.59772 2.59453 2.58215 2.60853 1.92278 1.91865 2.60158 1.91962 1.91896 2.69123 2.68929 2.68642 2.65517 2.07088 2.66059 2.05957 2.68517 2.06732 2.66426 2.66511 2.06788 2.29204 2.00253 1.98861 2.01871 2.02143 2.05758 2.12720 2.09840 2.07607 2.08505 2.12206 2.03765 2.17008 2.07545 2.08628 2.06018 2.13673 2.10200 2.10724 2.07395 2.08999 2.07034 2.12286 2.03848 2.12487 2.11983 2.06072 2.11653 2.10593 2.11593 2.09077 2.07648 2.01634 2.13234 2.13451 2.12354 2.08258 2.07707 2.21868 2.03014 2.03437 3.13916 -0.00228 0.00094 -3.14050 0.00677 -3.13559 -3.13817 0.00265 3.14093 0.00014 -0.00080 3.14086 3.14120 -0.00020 0.00083 -3.14083 -0.00047 3.14093 -3.14152 -0.00013 3.13995 -0.00158 0.00218 -3.13935 -3.14133 -0.00011 0.00012 3.14134 3.14108 -0.00049 -0.00036 3.14126 -3.14041 0.00198 0.00039 -3.14040 3.14132 0.00014 0.00009 -3.14109 0.00035 -3.14152 -3.14127 0.00005 -0.00036 3.14144 3.14044 -0.00095 0.00091 -3.14132 -3.14111 -0.00015 3.14088 -0.00009 -0.00044 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000038 0.008186 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.325851e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 13 16 8 9 18 9 17 15 17 15 23 24 17 25 26 10 11 12 13 19 14 20 15 21 16 16 22 1.8147 1.8129 1.4125 1.4008 1.0216 1.367 1.3748 1.373 1.3665 1.3804 1.0174 1.0152 1.3766 1.0158 1.0154 1.4242 1.423 1.4215 1.4051 1.0957 1.4079 1.09 1.4209 1.0939 1.4096 1.4103 1.0942 -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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0002|-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 8 8 9 9 15 15 15 23 17 17 25 3 3 10 3 3 4 8 8 13 8 8 14 9 9 15 1 1 10 11 11 16 5 5 6 2 2 13 4 4 5 3 3 3 4 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 9 18 18 17 17 23 24 24 25 26 26 10 11 11 4 12 12 13 19 19 14 20 20 15 21 21 10 16 16 16 22 22 6 12 12 13 14 14 5 7 7 131.3175 114.7487 113.9334 115.6554 115.8164 117.9057 121.8683 120.226 118.9411 119.47 121.5866 116.7508 124.3189 118.9303 119.5309 118.0387 122.4304 120.3953 120.7475 118.8571 119.7655 118.596 121.6385 116.8034 121.7467 121.4498 118.0468 121.2691 120.6841 121.1976 119.8006 119.0018 115.5273 122.1714 122.3013 121.6717 119.3012 119.0271 127.1229 116.3183 116.5588 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 9 9 18 18 8 8 18 18 17 17 9 9 17 17 15 15 23 23 24 24 25 25 26 26 3 3 11 11 3 3 10 10 3 3 4 4 8 8 19 19 8 8 20 20 9 9 21 21 1 1 10 10 11 11 22 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 9 9 9 9 9 9 17 17 15 15 17 17 15 15 15 15 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 11 10 11 4 12 4 12 3 12 5 7 6 12 4 7 5 12 5 12 4 5 4 5 13 19 13 19 14 20 14 20 15 21 15 21 1 16 1 16 16 22 16 22 5 6 5 6 2 14 2 14 2 13 2 179.6918 -0.2947 -0.0563 -180.0427 0.5164 -179.5086 -179.7339 0.241 179.959 -0.0147 -0.0671 179.8978 179.977 -0.0089 0.0787 -179.8862 -0.1078 179.8781 -180.0389 -0.0531 179.7449 -0.2864 0.2928 -179.7385 -179.9865 -0.0299 0.0007 179.9573 179.971 -0.0406 -0.0152 179.9733 -179.9003 0.1833 0.0738 -179.8425 179.9891 0.0067 0.0317 -179.9506 0.0227 -180.0049 -179.9654 0.007 -0.0612 179.9539 179.8554 -0.1295 0.0632 -179.9814 -179.955 0.0004 179.9412 -0.0152 -0.0314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.04649999999987 AuxInfo=1/0/N:11,14,10,12,8,16,13,15,9,17,2,1,6,7,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26ClClNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s8;s8;s9;s1s10;s11;s5s6s12;s2s13s14;s4s5s7;s3;s10;s11;s12;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.116346 0.000000 5.088663 5.933642 0.000000 6.941998 6.854850 2.402335 0.000000 9.186531 9.319297 4.209973 2.466324 0.000000 9.863784 10.653052 4.856749 4.182563 2.344307 0.000000 9.055565 8.405934 4.763004 2.362152 2.361551 4.705755 0.000000 4.000137 4.512986 1.423460 2.978750 5.234107 6.202985 5.201203 0.000000 6.435587 6.949461 1.404876 1.370622 2.805423 3.704260 3.595404 2.549492 0.000000 2.687443 4.002662 2.406375 4.355337 6.519852 7.225600 6.594247 1.415348 3.751023 0.000000 4.512660 3.993576 2.501941 2.893598 5.345581 6.772808 4.689128 1.408941 3.106048 2.445473 0.000000 7.444109 8.272519 2.414007 2.440454 2.449863 2.445428 4.124410 3.782638 1.414893 4.790087 4.499077 0.000000 1.717935 2.702935 3.687703 5.311865 7.636274 8.536420 7.371728 2.419644 4.949627 1.392432 2.794733 6.098417 0.000000 4.001200 2.698121 3.757141 4.215992 6.676003 8.163960 5.753862 2.426427 4.491346 2.812400 1.392797 5.879509 2.421082 0.000000 8.762544 9.344936 3.692063 2.798758 1.381868 1.385884 3.601062 4.960249 2.415656 6.087627 5.425338 1.413381 7.343028 6.813557 0.000000 2.700878 1.712735 4.221230 5.266318 7.713541 8.957013 7.023370 2.800252 5.257371 2.429334 2.420063 6.564951 1.398417 1.399585 7.663688 0.000000 8.327742 8.139989 3.644307 1.389740 1.380174 3.589527 1.384256 4.364540 2.343428 5.731774 4.208329 2.741686 6.698602 5.470624 2.340238 6.599702 0.000000 5.038683 6.398768 1.024885 3.293848 4.727574 4.887302 5.625639 2.084233 2.064362 2.517460 3.375932 2.527408 3.903279 4.505393 3.930877 4.717496 4.406431 0.000000 2.823855 4.853806 2.626935 4.879954 6.795270 7.149340 7.206666 2.188777 4.010597 1.089062 3.440330 4.781099 2.150895 3.901346 6.155560 3.410889 6.197811 2.294134 0.000000 5.608715 4.852700 2.774170 2.212253 4.609843 6.297986 3.686726 2.180976 2.853963 3.443029 1.096105 4.235981 3.890804 2.154586 4.918088 3.409840 3.371932 3.771164 4.355587 0.000000 7.362672 8.577965 2.658405 3.418761 3.422128 2.708290 5.203211 4.079633 2.185480 4.823805 5.044240 1.079019 6.198323 6.374105 2.173903 6.868425 3.820666 2.330618 4.577937 4.971863 0.000000 4.861849 2.846147 4.653769 4.652873 7.053479 8.755186 5.783266 3.418009 5.184089 3.904575 2.158107 6.590431 3.409932 1.092203 7.378169 2.161049 5.758025 5.479574 4.993478 2.478955 7.191489 0.000000 10.780962 11.414679 5.731485 4.738967 2.511412 1.010371 4.774975 7.030460 4.489926 8.121721 7.474594 3.346941 9.402222 8.858027 2.075125 9.737295 3.881742 5.841962 8.102401 6.891829 3.706013 9.366548 0.000000 9.877510 10.924885 5.014154 4.792108 3.255682 1.004381 5.598356 6.419362 4.061700 7.305885 7.150294 2.668580 8.662251 8.536166 2.078710 9.214191 4.404799 4.844009 7.094098 6.793093 2.521410 9.210169 1.715279 0.000000 10.035953 9.377335 5.653333 3.272987 2.540498 4.789733 1.009457 6.174669 4.404734 7.560175 5.694010 4.706225 8.360815 6.742420 3.909140 8.015696 2.070060 6.461823 8.133101 4.692683 5.769202 6.730877 4.650427 5.749398 0.000000 8.680987 7.748671 4.855217 2.538163 3.269822 5.594939 1.008703 5.014749 3.897112 6.376462 4.275614 4.699822 6.987366 5.168340 4.404509 6.482077 2.071511 5.803212 7.103822 3.252320 5.764847 5.064697 5.735585 6.455337 1.724809 0.000000 0.9679884 0.1499514 0.1304182 -13.98691 -13.98560 -10.00453 -9.98968 -9.98812 -9.96595 -9.96241 -9.95761 -9.91975 -9.91598 -9.90250 -9.90145 -9.19058 -9.18637 -7.01606 -7.01182 -7.00243 -7.00166 -6.99819 -6.99749 -0.91834 -0.88462 -0.85938 -0.85119 -0.81473 -0.79919 -0.78501 -0.76287 -0.70332 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70932 -100.70503 -14.04360 -14.01685 -14.01325 -13.98691 -13.98560 -10.00453 -9.98968 -9.98812 -9.96595 -9.96241 -9.95761 -9.91975 -9.91598 -9.90250 -9.90145 -9.19058 -9.18637 -7.01606 -7.01182 -7.00243 -7.00166 -6.99819 -6.99749 -0.91834 -0.88462 -0.85938 -0.85119 -0.81473 -0.79919 -0.78501 -0.76287 -0.70332 -0.68153 -0.65738 -0.60195 -0.59443 -0.57354 -0.54744 -0.52095 -0.50778 -0.48547 -0.47969 -0.44897 -0.44318 -0.43168 -0.41885 -0.41545 -0.40716 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-0.05639 -0.07046 -0.03278 -0.00730 -0.07188 0.03825 -0.08641 -0.04111 0.00013 0.02389 -0.00054 -0.00905 0.00927 -0.01038 -0.00602 0.00203 0.00134 -0.00490 0.00508 -0.01122 0.05072 -0.00334 -0.00379 0.00737 -0.01260 -0.00135 -0.00925 0.01179 -0.01050 0.08096 0.01542 -0.03388 -0.01309 -0.25633 0.19663 -1.07145 -0.04744 -0.05404 -0.23577 -0.78572 1.28677 0.23796 0.13086 -0.24003 0.30907 0.56633 -0.22980 -0.26332 -0.39345 -0.37797 -0.15989 0.50256 -0.01034 -0.30636 -0.35791 -0.76461 -0.25893 0.01097 0.46878 -0.15803 -0.06173 -0.11125 -0.09963 -0.15632 -0.03662 -0.06238 0.19047 0.01063 -0.06220 -0.01546 0.07868 -0.16164 -0.09635 -0.19614 -0.05334 0.06558 0.09548 0.13322 0.01830 -0.26504 -0.35973 0.22115 -0.19317 -0.18810 -0.01568 0.08582 0.05413 -0.36824 0.00526 0.02371 -0.13484 0.26715 0.27242 0.07746 0.08922 -0.05754 -0.02042 0.03122 -0.17486 -0.05458 -0.40364 -0.10528 0.07568 -0.53161 -0.28359 -1.82523 0.06951 0.11019 0.04254 0.11060 -1.00165 -0.00093 0.16932 -1.08259 -0.17873 0.97415 -0.67361 -0.79154 0.43073 -0.10586 0.08691 -0.43227 0.23048 -0.17801 0.09589 -0.09837 -0.21675 0.19829 0.09092 -0.06912 0.01286 -0.37971 0.48147 0.55837 0.02327 -0.32287 0.06306 -0.00016 -0.00202 -0.00305 -0.00018 -0.00019 -0.00027 -0.02439 0.00075 -0.02210 -0.02973 0.04341 0.01036 -0.00778 0.00339 -0.00364 -0.00883 0.01744 0.01299 -0.02208 -0.00290 -0.00489 -0.01322 0.01482 -0.00499 0.00020 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22404 0.97442 1.00972 1.08946 0.91845 1.79064 1.79655 1.80180 0.22768 0.22740 0.22756 0.77638 0.84978 0.90979 0.67237 0.79181 0.94747 0.74381 1.22405 0.97436 1.00977 1.08872 0.91659 1.78660 1.80010 1.80239 0.22799 0.22711 0.22754 0.72535 0.89505 0.91709 0.58796 0.85865 0.95874 1.15907 0.83119 0.81447 0.76990 0.95605 0.97635 1.19545 0.12909 0.17530 0.48591 1.15962 0.83046 0.87073 0.74900 1.02728 0.98554 0.95039 0.16640 0.09125 0.34178 1.15967 0.83046 0.87681 0.73149 1.07884 0.92451 0.94674 0.25609 -0.00326 0.32880 1.15908 0.83130 0.82211 0.74278 0.96724 0.98872 1.19831 0.20139 0.17597 0.53528 1.15909 0.83131 0.82640 0.72670 1.00265 0.95609 1.19275 0.15872 0.18779 0.53211 1.17438 0.81410 0.76727 0.29842 0.83441 0.93186 0.81082 -0.09748 -0.22220 0.17474 1.17442 0.81419 0.77795 0.22559 0.86842 0.89307 0.78480 -0.00652 -0.04699 0.18093 1.17427 0.81406 0.74346 0.53739 0.89934 0.93256 0.82234 0.09837 0.21505 0.24705 1.17431 0.81406 0.75286 0.52840 0.95575 0.90875 0.77868 0.07561 0.10091 0.23048 1.17413 0.81428 0.73187 0.50436 0.88568 0.91547 0.89821 0.06827 0.22701 0.31441 1.17432 0.81391 0.74675 0.60938 0.86519 0.89258 0.85543 -0.01052 -0.11286 0.23456 1.17436 0.81404 0.75256 0.51721 0.91084 0.94258 0.77380 -0.06915 0.15239 0.22724 1.17447 0.81419 0.78150 0.23232 0.89487 0.86770 0.76693 0.07031 -0.04570 0.18334 1.17428 0.81395 0.74316 0.62527 0.83327 0.91326 0.87751 0.00711 -0.06774 0.24619 1.17448 0.81433 0.78436 0.24488 0.87498 0.85829 0.77700 0.28563 0.00508 0.19103 0.49688 0.19691 0.51459 0.23273 0.50162 0.18712 0.51883 0.25833 0.51300 0.23519 0.49296 0.18320 0.50239 0.19336 0.49469 0.18340 0.49552 0.18664 4.7105 -1.7429 0.4779 5.0453 -115.5996 -88.4570 -117.5004 -5.5890 1.0656 -4.5811 -8.4139 18.7287 -10.3147 -5.5890 1.0656 -4.5811 375.8171 15.0298 7.6410 119.9125 -31.0494 21.8630 60.5473 1.6800 1.6975 -21.9142 -8075.0604 -1113.2191 -160.4222 -183.8931 -68.9557 64.5556 -55.3829 -157.6763 -10.2677 -1383.0248 -1474.2380 -270.2042 -90.7236 -53.8448 17.1273 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 0 261.04649999999987 AuxInfo=1/0/N:11,14,10,12,8,16,13,15,9,17,2,1,6,7,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26ClClNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s8;s8;s9;s1s10;s11;s5s6s12;s2s13s14;s4s5s7;s3;s10;s11;s12;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303423 0.000000 5.173871 6.068165 0.000000 7.114709 7.045154 2.391309 0.000000 9.315103 9.496500 4.195645 2.454605 0.000000 9.944946 10.821865 4.870299 4.176605 2.328902 0.000000 9.246405 8.607059 4.728029 2.337329 2.333371 4.662273 0.000000 4.108951 4.657636 1.412505 3.009890 5.246158 6.219662 5.217053 0.000000 6.546093 7.112555 1.400790 1.366950 2.794984 3.710688 3.566809 2.563216 0.000000 2.768626 4.128717 2.415481 4.412501 6.549378 7.248784 6.641104 1.424216 3.777726 0.000000 4.637980 4.113302 2.507326 2.933790 5.383275 6.820603 4.720582 1.423027 3.142072 2.452388 0.000000 7.510811 8.430289 2.419694 2.444041 2.445703 2.453689 4.101357 3.790922 1.421506 4.797440 4.545445 0.000000 1.814742 2.820823 3.714160 5.402342 7.699221 8.583149 7.465713 2.455107 5.001324 1.405058 2.823706 6.130168 0.000000 4.119334 2.788953 3.771301 4.290016 6.744317 8.228362 5.839685 2.448741 4.543096 2.811031 1.407873 5.936191 2.430065 0.000000 8.858950 9.518051 3.698028 2.797646 1.372950 1.380358 3.569788 4.977574 2.421011 6.112191 5.475295 1.420915 7.394758 6.882385 0.000000 2.817050 1.812904 4.255262 5.366505 7.796471 9.027536 7.135310 2.845024 5.324146 2.445914 2.455232 6.623589 1.409588 1.410333 7.739442 0.000000 8.486608 8.328485 3.616399 1.374772 1.366537 3.563411 1.376591 4.378914 2.320736 5.770651 4.243864 2.724771 6.776725 5.546334 2.320891 6.695763 0.000000 5.081119 6.521465 1.021577 3.271480 4.694439 4.883990 5.576526 2.060817 2.041295 2.504969 3.377199 2.504076 3.907552 4.509383 3.914784 4.735090 4.361871 0.000000 2.860144 4.979732 2.639627 4.936939 6.818489 7.160787 7.250966 2.196533 4.032336 1.095745 3.453629 4.771933 2.158920 3.906567 6.168206 3.428815 6.232629 2.278080 0.000000 5.727574 4.975150 2.749088 2.203835 4.627142 6.330825 3.685728 2.167440 2.860690 3.433896 1.089968 4.269963 3.913550 2.186331 4.953004 3.449702 3.378121 3.748656 4.349046 0.000000 7.373149 8.716514 2.673132 3.434628 3.435622 2.739256 5.195247 4.079288 2.203097 4.805210 5.091699 1.093895 6.199991 6.422091 2.199444 6.906465 3.818661 2.310754 4.529933 5.016652 0.000000 4.980678 2.896093 4.670077 4.727136 7.134356 8.833171 5.882173 3.440773 5.240993 3.905192 2.170382 6.660708 3.418126 1.094194 7.460538 2.163951 5.844450 5.488689 5.000655 2.523512 7.257569 0.000000 10.864949 11.573455 5.735141 4.709298 2.471668 1.017442 4.698042 7.037965 4.483808 8.139811 7.508614 3.354589 9.444270 8.911524 2.062808 9.799995 3.830440 5.835329 8.112766 6.909776 3.746959 9.432614 0.000000 9.930844 11.110173 5.053823 4.818128 3.271833 1.015226 5.592537 6.455692 4.095644 7.328736 7.235731 2.697030 8.708175 8.631156 2.101389 9.299180 4.410875 4.858041 7.088122 6.877655 2.558611 9.327484 1.762344 0.000000 10.252834 9.600454 5.629395 3.261626 2.501462 4.725545 1.015778 6.204414 4.383249 7.626608 5.736313 4.679639 8.476941 6.842467 3.864886 8.147715 2.068846 6.421347 8.198220 4.698089 5.757136 6.842112 4.540211 5.717315 0.000000 8.892219 7.930917 4.811213 2.509940 3.259246 5.572605 1.015422 5.019485 3.866838 6.426190 4.267006 4.683585 7.082915 5.222145 4.388807 6.580910 2.073993 5.753492 7.162364 3.181498 5.761742 5.117460 5.679113 6.463607 1.772963 0.000000 0.9416707 0.1458840 0.1263155 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= 192 192 193 193 193 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 41423 LenC2= 6908 LenP2D= 22298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.72D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1579.03349211042 -1579.08214458256 -0.048652472145 -1579.31090006300 -0.228755480437 -1579.30701072392 0.003889339083 -1579.33780694830 -0.030796224381 -1579.34146099986 -0.003654051567 -1579.34161380936 -0.000152809491 -1579.34164482452 -0.000031015167 -1579.34164777250 -0.000002947973 -1579.34171300643 -0.000065233931 -1579.34171325327 -0.000000246846 -1579.34171312829 0.000000124984 -1579.34171348139 -0.000000353101 -1579.34171348988 -0.000000008487 -1579.34171349104 -0.000000001161 -1579.34171349112 -0.000000000081 -1579.34171349116 -0.000000000041 -1579.34171349113 0.000000000027 -1579.34171349 18 1.574166041287e+03 -6.338725679850e+03 1.877252021118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85326177e+00 -6.85711500e-01 1.88023182e-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 17 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.035795113 -0.030670922 -0.007971920 -0.044816968 0.023820326 -0.001470013 0.000106341 0.009551609 -0.001669919 0.008754447 0.004909313 0.001218723 -0.007003236 0.003658351 -0.000597937 -0.004190763 0.005411237 0.003137012 -0.000534676 -0.008549923 -0.004581918 0.013237572 -0.015303635 0.000825581 -0.001886456 0.001237744 0.000039324 0.005927472 0.003865394 0.001039634 0.013151473 0.012250767 0.003774640 0.002654868 0.005014014 -0.000011969 0.022432747 0.012740996 0.004705836 -0.001788446 0.002572349 0.000021600 0.005813769 0.009519030 -0.004606856 0.027617308 -0.006303376 0.001657152 -0.002646834 -0.014819393 0.004402686 0.000823937 0.003868323 -0.000177006 0.000599551 -0.003899367 -0.000616696 -0.001599663 -0.006077439 -0.001994660 -0.002018541 -0.010342726 0.000834954 -0.000784057 0.000991613 0.000309464 0.004728389 0.007462548 -0.001774540 -0.002515955 -0.012446903 0.001090928 0.008901041 -0.000593695 0.001639514 -0.009168206 0.002133766 0.000776387 0.044816968 0.010504969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1579.35550183205 -1579.35563858463 -0.000136752586 -1579.35563653392 0.000002050715 -1579.35563936211 -0.000002828187 -1579.35578213760 -0.000142775493 -1579.35578230808 -0.000000170479 -1579.35578214801 0.000000160066 -1579.35578250107 -0.000000353061 -1579.35578251998 -0.000000018912 -1579.35578252035 -0.000000000370 -1579.35578252045 -0.000000000094 -1579.35578252041 0.000000000034 -1579.35578252 12 1.573680730843e+03 -6.305958619485e+03 1.861127856650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707224 -100.703154 -14.048095 -14.020430 -14.013394 -13.988609 -13.986208 -10.003945 -9.992887 -9.990799 -9.977072 -9.969267 -9.968485 -9.926519 -9.923398 -9.908353 -9.905672 -9.186187 -9.182082 -7.012267 -7.008162 -6.998125 -6.997609 -6.993987 -6.993547 -0.925728 -0.890965 -0.861213 -0.828162 -0.814398 -0.789048 -0.774780 -0.757783 -0.704606 -0.681963 -0.662346 -0.605856 -0.597719 -0.572953 -0.551335 -0.522777 -0.508931 -0.487846 -0.482885 -0.446486 -0.441262 -0.430939 -0.418474 -0.414869 -0.406509 -0.402206 -0.397991 -0.389772 -0.374482 -0.352321 -0.346071 -0.329850 -0.323895 -0.295526 -0.291222 -0.278948 -0.260794 -0.253529 -0.248546 -0.227641 -0.213936 -0.204733 -0.199941 -0.181720 -0.055814 -0.051138 -0.041235 -0.026244 -0.013472 0.019152 0.043075 0.054636 0.066882 0.088440 0.097988 0.099527 0.107706 0.116687 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22.628473 22.681988 22.695024 22.769927 31.452955 31.468342 31.501399 31.556358 31.576955 217.643727 217.819360 137.016869 137.016887 22.044907 22.046098 22.045940 22.045260 22.045900 15.958229 15.957552 15.958242 15.956042 15.957124 15.955966 15.953779 15.954760 15.954013 15.953902 21.398190 21.398240 20.478749 20.478806 20.497743 20.497977 20.497828 20.497979 1.819891 1.899888 1.924396 1.946104 2.014800 2.102542 2.767796 2.117641 1.867427 1.908527 2.071279 1.708402 1.776180 1.553719 1.714440 1.443488 1.637238 1.473497 1.497908 1.615209 1.579276 1.580307 1.600107 1.686112 1.687477 1.131127 1.604781 1.698241 1.126456 1.901020 1.370068 1.530403 1.332818 1.981923 1.528741 2.285009 2.483667 1.940866 1.735703 1.657789 1.754075 1.906595 1.695502 1.614944 1.643887 1.545950 2.631892 1.825617 1.938260 2.973811 1.276468 1.325175 1.331213 2.003290 2.001403 1.424289 1.270773 1.505120 1.438706 1.407505 1.903002 1.731318 1.545538 2.014538 1.440746 1.535002 1.237812 1.064156 1.853853 1.194298 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562.042819 1.573680730843D+03 PT1585.300S Tue Jan 9 11:09:55 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 Cl Cl N N N N N C C C C C C C C C C H H H H H H H H H 0.020875 0.028135 -0.492793 -0.172448 -0.130152 -0.622176 -0.573609 0.513671 0.334133 -0.483906 -0.319819 -0.533690 -0.068742 -0.195857 0.260069 -0.166266 -0.010065 0.306209 0.252681 0.311258 0.222845 0.251813 0.323834 0.304247 0.321909 0.317842 0.00000 -13.98861 -13.98621 -10.00395 -9.99289 -9.99080 -9.97707 -9.96927 -9.96848 -9.92652 -9.92340 -9.90835 -9.90567 -9.18619 -9.18208 -7.01227 -7.00816 -6.99813 -6.99761 -6.99399 -6.99355 -0.92573 -0.89096 -0.86121 -0.82816 -0.81440 -0.78905 -0.77478 -0.75778 -0.70461 -0.68196 -0.66235 -0.60586 -0.59772 -0.57295 -0.55133 -0.52278 -0.50893 -0.48785 -0.48288 -0.44649 -0.44126 -0.43094 -0.41847 -0.41487 -0.40651 -0.40221 -0.39799 -0.38977 -0.37448 -0.35232 -0.34607 -0.32985 -0.32390 -0.29553 -0.29122 -0.27895 -0.26079 -0.25353 -0.24855 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-0.01879 -0.00342 -0.00412 -0.01664 0.01908 -0.00347 0.00108 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97475 1.01002 1.09138 0.92285 1.79034 1.79450 1.80256 0.22815 0.22791 0.22779 0.76675 0.81914 0.91606 0.71754 0.79250 0.97591 0.74384 1.22402 0.97471 1.01008 1.09083 0.92141 1.78530 1.79952 1.80261 0.22860 0.22748 0.22781 0.70194 0.88365 0.91637 0.62673 0.88058 0.97635 1.15906 0.83120 0.81550 0.76172 0.96031 0.98255 1.19306 0.11843 0.17486 0.47910 1.15960 0.83046 0.87060 0.74166 1.02697 0.99153 0.95658 0.15662 0.09299 0.34098 1.15963 0.83048 0.87581 0.72096 1.08251 0.92974 0.95382 0.25658 -0.01083 0.33148 1.15905 0.83135 0.81771 0.74208 0.96654 0.97880 1.21054 0.21063 0.17442 0.54718 1.15906 0.83136 0.82217 0.72288 0.99963 0.95327 1.20408 0.17571 0.18352 0.53970 1.17439 0.81412 0.76686 0.30539 0.83474 0.93303 0.80302 -0.09450 -0.21125 0.19429 1.17441 0.81418 0.77817 0.22373 0.86498 0.89724 0.78577 -0.00511 -0.05711 0.18467 1.17429 0.81408 0.74352 0.54839 0.89081 0.93111 0.82030 0.08230 0.21122 0.25653 1.17434 0.81407 0.75309 0.54099 0.95319 0.90499 0.77264 0.07778 0.10167 0.23502 1.17414 0.81430 0.72944 0.51908 0.88011 0.90712 0.90114 0.07335 0.21960 0.32019 1.17446 0.81395 0.74272 0.65707 0.83752 0.86386 0.84456 -0.01275 -0.13945 0.24287 1.17439 0.81406 0.75361 0.52857 0.90339 0.94459 0.76576 -0.07756 0.14680 0.23716 1.17447 0.81419 0.78157 0.22665 0.89551 0.87213 0.76510 0.06550 -0.05315 0.18124 1.17441 0.81399 0.73787 0.67549 0.79586 0.89642 0.86500 0.00849 -0.09550 0.25099 1.17444 0.81430 0.78526 0.22361 0.88466 0.86502 0.77992 0.28561 0.00408 0.18653 0.49935 0.19406 0.51131 0.24039 0.50308 0.17664 0.51231 0.27201 0.51112 0.23774 0.48762 0.18305 0.49444 0.19218 0.48932 0.18202 0.49023 0.18657 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 Cl Cl N N N N N C C C C C C C C C C H H H H H H H H H -0.025999 -0.021835 -0.475791 -0.168000 -0.130186 -0.638299 -0.591384 0.479911 0.339065 -0.472549 -0.327764 -0.538479 -0.024813 -0.190753 0.276782 -0.123025 -0.003428 0.306591 0.248300 0.320274 0.215675 0.251137 0.329328 0.313379 0.328660 0.323205 0.00000 2.26073287e+00 -6.64666043e-01 7.72521730e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7462 -1.6894 0.1964 5.9926 -117.9412 -87.8602 -118.9275 -6.3443 0.3348 -0.9733 -9.6982 20.3828 -10.6846 -6.3443 0.3348 -0.9733 418.9081 19.2186 -6.5335 130.0477 -29.9851 4.4341 61.2039 2.6001 0.3746 -2.4948 -8408.7993 -1146.6719 -133.0334 -218.8363 -79.8463 33.1050 10.0411 -109.0511 20.3652 -1414.5112 -1539.0467 -284.0264 -8.9324 -24.7677 12.1932 0 -1579.3557825 7.873E-9 7.487E-5 -7.2103683,15.1540816,-7.9437133,-4.7168247,0.2489242,-0.723599 C01 [X(C10H9Cl2N5)] 2.2607329 -0.664666 0.0772522 @ -0.000029538 0.000004320 -0.000001453 -0.000019485 -0.000016179 -0.000002964 0.000034113 0.000047051 -0.000053294 0.000121197 0.000034068 0.000004900 -0.000082297 0.000058939 -0.000007237 -0.000032532 -0.000007559 -0.000022029 0.000025252 0.000040474 0.000134410 0.000069080 -0.000164754 0.000042677 -0.000130119 -0.000018897 0.000027823 0.000059038 0.000253490 -0.000011064 0.000103737 0.000116310 -0.000003802 0.000046796 -0.000013648 0.000002984 -0.000013153 -0.000274924 0.000016417 0.000021655 -0.000174422 0.000013511 0.000016140 0.000045935 0.000003567 -0.000064614 0.000268883 -0.000006613 -0.000019184 -0.000124713 -0.000062760 -0.000017957 0.000000679 -0.000037806 -0.000010647 -0.000062618 0.000013710 -0.000054409 -0.000008967 -0.000012066 -0.000018132 -0.000050047 0.000038829 -0.000025149 0.000036264 0.000000875 0.000021628 0.000042696 0.000019392 0.000002873 -0.000066140 -0.000013662 0.000031906 0.000016757 -0.000045430 -0.000036200 0.000017002 -0.000038917 261.04649999999987 AuxInfo=1/0/N:11,14,10,12,8,16,13,15,9,17,2,1,6,7,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26ClClNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s8;s8;s9;s1s10;s11;s5s6s12;s2s13s14;s4s5s7;s3;s10;s11;s12;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000238015 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H9Cl2N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.04649999999987 0 1 AuxInfo=1/0/N:11,14,10,12,8,16,13,15,9,17,2,1,6,7,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26ClClNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s8;s8;s9;s1s10;s11;s5s6s12;s2s13s14;s4s5s7;s3;s10;s11;s12;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28401.inp" -scrdir="/scratch/" chk=000238015-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 000238015 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 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000074 0.021436 0.005807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544072e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1291.7942958897 204 468 204 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.04649999999987 AuxInfo=1/0/N:11,14,10,12,8,16,13,15,9,17,2,1,6,7,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26ClClNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s8;s8;s9;s1s10;s11;s5s6s12;s2s13s14;s4s5s7;s3;s10;s11;s12;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303423 0.000000 5.173872 6.068165 0.000000 7.114709 7.045153 2.391308 0.000000 9.315103 9.496500 4.195644 2.454605 0.000000 9.944947 10.821865 4.870299 4.176605 2.328903 0.000000 9.246405 8.607059 4.728029 2.337328 2.333371 4.662273 0.000000 4.108952 4.657636 1.412505 3.009889 5.246157 6.219662 5.217052 0.000000 6.546093 7.112555 1.400789 1.366950 2.794984 3.710689 3.566809 2.563215 0.000000 2.768626 4.128717 2.415481 4.412501 6.549377 7.248784 6.641103 1.424216 3.777725 0.000000 4.637979 4.113302 2.507326 2.933790 5.383275 6.820604 4.720582 1.423027 3.142072 2.452387 0.000000 7.510812 8.430289 2.419694 2.444041 2.445702 2.453689 4.101356 3.790922 1.421507 4.797440 4.545445 0.000000 1.814742 2.820823 3.714160 5.402342 7.699221 8.583149 7.465712 2.455107 5.001323 1.405057 2.823705 6.130168 0.000000 4.119334 2.788952 3.771301 4.290016 6.744317 8.228362 5.839685 2.448742 4.543096 2.811031 1.407873 5.936191 2.430065 0.000000 8.858950 9.518051 3.698027 2.797646 1.372950 1.380358 3.569788 4.977574 2.421011 6.112190 5.475295 1.420914 7.394757 6.882385 0.000000 2.817050 1.812903 4.255262 5.366505 7.796471 9.027537 7.135310 2.845025 5.324145 2.445914 2.455231 6.623590 1.409589 1.410333 7.739442 0.000000 8.486608 8.328484 3.616398 1.374771 1.366537 3.563411 1.376591 4.378913 2.320735 5.770650 4.243864 2.724770 6.776724 5.546334 2.320890 6.695763 0.000000 5.081119 6.521465 1.021577 3.271479 4.694438 4.883990 5.576525 2.060816 2.041295 2.504970 3.377199 2.504077 3.907551 4.509383 3.914784 4.735090 4.361870 0.000000 2.860144 4.979732 2.639628 4.936939 6.818489 7.160787 7.250965 2.196534 4.032335 1.095746 3.453629 4.771934 2.158920 3.906567 6.168205 3.428815 6.232629 2.278080 0.000000 5.727574 4.975150 2.749087 2.203835 4.627142 6.330825 3.685727 2.167440 2.860689 3.433896 1.089968 4.269963 3.913550 2.186331 4.953003 3.449702 3.378120 3.748655 4.349047 0.000000 7.373150 8.716513 2.673132 3.434628 3.435622 2.739256 5.195247 4.079288 2.203097 4.805210 5.091699 1.093895 6.199991 6.422091 2.199444 6.906465 3.818661 2.310754 4.529933 5.016651 0.000000 4.980678 2.896092 4.670077 4.727136 7.134356 8.833171 5.882172 3.440773 5.240992 3.905191 2.170381 6.660708 3.418126 1.094194 7.460537 2.163950 5.844449 5.488689 5.000655 2.523512 7.257569 0.000000 10.864949 11.573455 5.735141 4.709299 2.471668 1.017442 4.698043 7.037965 4.483809 8.139812 7.508614 3.354589 9.444270 8.911524 2.062809 9.799996 3.830441 5.835329 8.112766 6.909776 3.746960 9.432614 0.000000 9.930845 11.110172 5.053822 4.818129 3.271833 1.015226 5.592538 6.455692 4.095645 7.328735 7.235731 2.697030 8.708175 8.631156 2.101389 9.299180 4.410875 4.858041 7.088121 6.877655 2.558610 9.327483 1.762344 0.000000 10.252834 9.600453 5.629394 3.261626 2.501462 4.725545 1.015778 6.204414 4.383249 7.626607 5.736313 4.679638 8.476941 6.842467 3.864886 8.147715 2.068846 6.421347 8.198220 4.698088 5.757136 6.842112 4.540211 5.717314 0.000000 8.892219 7.930916 4.811213 2.509939 3.259246 5.572605 1.015421 5.019485 3.866838 6.426189 4.267007 4.683584 7.082915 5.222145 4.388807 6.580910 2.073993 5.753491 7.162364 3.181498 5.761742 5.117460 5.679113 6.463607 1.772963 0.000000 C10H9Cl2N5 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 0 261.04649999999987 AuxInfo=1/0/N:11,14,10,12,8,16,13,15,9,17,2,1,6,7,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:26ClClNN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3s4;s8;s8;s9;s1s10;s11;s5s6s12;s2s13s14;s4s5s7;s3;s10;s11;s12;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9416708 0.1458840 0.1263155 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= 41423 LenC2= 6908 LenP2D= 22298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.72D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1579.06607986260 -1579.10521688205 -0.039137019453 -1579.32412155511 -0.218904673060 -1579.31650033120 0.007621223909 -1579.35131077003 -0.034810438832 -1579.35542430132 -0.004113531283 -1579.35557736079 -0.000153059475 -1579.35562271104 -0.000045350254 -1579.35562520646 -0.000002495415 -1579.35578465722 -0.000159450763 -1579.35578488078 -0.000000223559 -1579.35578478324 0.000000097541 -1579.35578503303 -0.000000249787 -1579.35578504097 -0.000000007937 -1579.35578504237 -0.000000001402 -1579.35578504242 -0.000000000053 -1579.35578504241 0.000000000005 -1579.35578504244 -0.000000000027 -1579.35578504 18 1.573680737217e+03 -6.305958707170e+03 1.861127889021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939934. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.15D-14 1.23D-09 XBig12= 7.00D+02 1.92D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.15D-14 1.23D-09 XBig12= 1.16D+02 2.04D+00. 78 vectors produced by pass 2 Test12= 1.15D-14 1.23D-09 XBig12= 7.07D-01 1.58D-01. 78 vectors produced by pass 3 Test12= 1.15D-14 1.23D-09 XBig12= 1.47D-03 4.82D-03. 66 vectors produced by pass 4 Test12= 1.15D-14 1.23D-09 XBig12= 2.10D-07 5.76D-05. 17 vectors produced by pass 5 Test12= 1.15D-14 1.23D-09 XBig12= 3.21D-11 5.53D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.23D-09 XBig12= 7.52D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.597 9.965 182.574 -0.062 0.001 62.497 523.370 24.964 384.503 -0.129 0.061 90.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1327.700S Tue Jan 9 11:15:41 2018 -100.70722 -100.70315 -14.04810 -14.02043 -14.01339 -13.98861 -13.98621 -10.00395 -9.99289 -9.99080 -9.97707 -9.96927 -9.96848 -9.92652 -9.92340 -9.90835 -9.90567 -9.18619 -9.18208 -7.01227 -7.00816 -6.99812 -6.99761 -6.99399 -6.99355 -0.92573 -0.89097 -0.86121 -0.82816 -0.81440 -0.78905 -0.77478 -0.75778 -0.70461 -0.68196 -0.66235 -0.60586 -0.59772 -0.57295 -0.55134 -0.52278 -0.50893 -0.48785 -0.48288 -0.44649 -0.44126 -0.43094 -0.41847 -0.41487 -0.40651 -0.40221 -0.39799 -0.38977 -0.37448 -0.35232 -0.34607 -0.32985 -0.32390 -0.29553 -0.29122 -0.27895 -0.26079 -0.25353 -0.24855 -0.22764 -0.21394 -0.20473 -0.19994 -0.18172 -0.05581 -0.05114 -0.04123 -0.02624 -0.01347 0.01915 0.04307 0.05464 0.06688 0.08844 0.09799 0.09953 0.10771 0.11669 0.12454 0.14323 0.15591 0.16399 0.16974 0.18816 0.19839 0.21608 0.22317 0.22911 0.23922 0.24745 0.26164 0.26966 0.27229 0.28145 0.29808 0.31033 0.31825 0.31895 0.32041 0.32955 0.33238 0.35117 0.35280 0.36453 0.36515 0.36689 0.38028 0.38194 0.38853 0.39482 0.39950 0.40249 0.40892 0.41245 0.42252 0.43784 0.45205 0.45549 0.46915 0.48767 0.48848 0.50140 0.50990 0.52469 0.55085 0.55293 0.57342 0.57398 0.59790 0.60493 0.62114 0.62320 0.63240 0.65651 0.66532 0.67481 0.68978 0.70559 0.71374 0.72043 0.73431 0.74531 0.78768 0.79033 0.81555 0.82872 0.86333 0.87502 0.88114 0.90010 0.90420 0.91677 0.94082 0.95059 0.97035 0.98473 0.98778 1.02707 1.03966 1.04702 1.07568 1.09654 1.14222 1.17837 1.22088 1.27926 1.28498 1.30467 1.33205 1.37787 1.41490 1.45947 1.49186 1.55947 5.85608 5.85894 5.89303 5.89876 5.92132 5.95807 8.74815 8.90637 22.25108 22.35593 22.46062 22.51852 22.52499 22.56436 22.62847 22.68199 22.69502 22.76993 31.45296 31.46834 31.50140 31.55636 31.57695 217.64373 217.81936 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 Cl Cl N N N N N C C C C C C C C C C H H H H H H H H H -0.026002 -0.021832 -0.475790 -0.168005 -0.130189 -0.638294 -0.591384 0.479913 0.339069 -0.472549 -0.327768 -0.538477 -0.024796 -0.190759 0.276783 -0.123039 -0.003435 0.306594 0.248300 0.320274 0.215677 0.251139 0.329327 0.313380 0.328659 0.323203 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 Cl Cl N N N N N C C C C C C C C C C -0.026002 -0.021832 -0.169197 -0.168005 -0.130189 0.004413 0.060479 0.479913 0.339069 -0.224249 -0.007494 -0.322800 -0.024796 0.060380 0.276783 -0.123039 -0.003435 0.00000 -2.26511390e+00 -6.54129786e-01 -2.37446569e-03 3.09596848e+02 9.96477666e+00 1.82573612e+02 -6.16287261e-02 1.00867935e-03 6.24968036e+01 -4.8329 -2.4749 -0.0008 -0.0006 0.0008 3.7335 26.4785 35.9284 77.6291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4659 35.8965 77.6282 105.9355 162.6074 171.1533 182.4912 190.4575 209.6112 224.2994 228.6762 318.7307 319.0971 341.3422 389.1708 423.6153 438.7541 439.4470 463.0282 483.4189 491.4504 523.9327 540.4859 557.3745 592.2466 600.8290 651.2042 664.0943 675.4165 675.5360 688.9927 737.8693 752.6241 802.7798 832.8639 854.9245 856.2612 919.1234 946.2056 981.7798 994.0048 1015.0046 1104.9052 1121.4930 1130.5723 1135.3635 1193.9430 1242.4791 1284.7462 1323.4082 1342.9168 1394.7063 1415.5879 1439.0054 1467.5128 1488.5431 1509.2500 1558.9739 1570.6992 1595.1088 1607.1222 1608.3641 1628.9919 3141.4000 3149.7411 3161.2619 3195.2859 3542.7391 3555.6045 3567.2420 3711.3832 3726.4958 6.5667 7.6181 7.0559 6.6453 5.1475 17.0786 5.0975 10.5442 5.6494 7.6461 5.8531 5.2634 2.9547 7.6520 1.1838 7.7171 1.8133 1.6560 3.9946 5.1878 1.0756 1.0618 7.1087 2.1468 7.0044 1.9573 6.7982 3.9727 5.8166 3.9846 3.0297 6.0464 3.1324 3.0811 1.3304 1.6584 5.7621 8.3361 2.2662 1.3014 5.3225 2.0060 2.7695 2.2024 2.2809 1.4098 1.6508 1.3885 2.4224 4.2552 4.4795 6.4155 3.5980 3.7656 3.1187 2.4006 4.4410 5.4890 4.0804 1.7482 4.0117 1.9024 1.9093 1.0918 1.0928 1.0909 1.0952 1.0754 1.0449 1.0442 1.1046 1.1058 0.0027 0.0058 0.0251 0.0439 0.0802 0.2948 0.1000 0.2254 0.1462 0.2266 0.1803 0.3150 0.1773 0.5253 0.1056 0.8159 0.2057 0.1884 0.5046 0.7143 0.1531 0.1717 1.2235 0.3929 1.4475 0.4163 1.6986 1.0323 1.5634 1.0713 0.8474 1.9396 1.0454 1.1699 0.5437 0.7141 2.4891 4.1492 1.1954 0.7391 3.0984 1.2177 1.9921 1.6321 1.7178 1.0707 1.3865 1.2629 2.3557 4.3909 4.7596 7.3526 4.2480 4.5942 3.9571 3.1339 5.9601 7.8600 5.9312 2.6208 6.1048 2.8995 2.9852 6.3482 6.3877 6.4235 6.5881 7.9525 7.7829 7.8289 8.9648 9.0475 0.2914 0.0128 0.5276 0.1048 0.0014 0.3775 4.8571 1.4193 11.4548 0.7908 7.3165 0.4372 5.6804 7.8706 175.3920 5.2648 169.0682 109.3430 10.0015 23.6846 101.3298 41.8418 2.3764 55.5472 2.2310 25.0689 12.4205 1.7152 11.1254 8.9400 5.2659 0.7013 0.5788 97.1495 15.1573 73.6162 18.2212 1.8190 20.1021 3.8918 20.6395 2.0220 5.0256 55.6678 0.6745 16.4823 64.8492 32.0049 17.2179 95.0193 2.7233 6.7059 151.4722 1.1966 412.7518 93.2151 615.0629 302.1516 723.3549 184.6134 84.8418 864.6667 138.3453 5.4602 9.2621 2.1998 25.2185 15.7083 111.7103 92.6715 32.8346 43.1157 17 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 0.06 0.00 0.00 -0.20 0.00 0.00 0.32 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 -0.19 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 -0.22 0.00 0.00 -0.25 0.00 0.00 -0.28 0.00 0.00 -0.15 0.00 0.00 -0.31 0.00 0.00 0.37 0.00 0.00 0.41 0.00 0.00 0.09 0.00 0.00 0.19 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