Gaussian 09 GINC-KIMIK2032 CBGUSER 000278050 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.60369999999983 0 1 AuxInfo=1/0/N:19,17,15,12,14,13,18,16,7,10,8,9,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s2s5s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s15s18;s5;s12;s13;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22443.inp" -scrdir="/scratch/" chk=000278050.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278050 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R28 1 2 3 4 5 5 5 6 7 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 18 19 18 11 6 6 9 11 20 16 8 9 12 10 14 13 11 15 17 21 16 22 18 23 19 24 17 25 19 26 1.7221 1.2153 1.2183 1.2191 1.4062 1.4266 1.0259 1.4922 1.466 1.4216 1.4093 1.4116 1.4102 1.4149 1.4762 1.41 1.3892 1.0948 1.389 1.0956 1.3901 1.0918 1.3891 1.0969 1.4055 1.095 1.4032 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 3 3 4 8 8 9 7 7 10 5 5 7 8 8 11 2 2 5 7 7 17 9 9 16 8 8 18 10 10 19 6 6 13 12 12 16 1 1 14 15 15 18 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 19 19 19 11 20 20 4 16 16 9 12 12 10 14 14 7 13 13 11 15 15 5 10 10 17 21 21 16 22 22 18 23 23 19 24 24 13 17 17 16 25 25 14 19 19 18 26 26 123.428 119.1816 117.3904 125.2414 117.3909 117.3678 119.2539 122.2045 118.5417 119.4893 121.7644 118.7463 120.1324 119.3486 120.519 121.5629 120.7251 117.712 117.1511 126.7154 116.1335 121.3958 119.3164 119.2878 118.6244 121.1411 120.2345 119.2994 120.439 120.2616 120.3764 118.8973 120.7263 118.9721 118.9889 122.0391 118.88 121.2298 119.8902 118.8938 118.647 122.4592 118.3937 121.0364 120.5699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 20 20 9 9 20 20 3 3 4 4 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 5 5 7 7 8 8 15 15 8 8 11 11 7 7 21 21 9 9 22 22 8 8 23 23 10 10 24 24 6 6 13 13 1 1 14 14 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 9 9 9 9 11 11 11 11 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 7 13 7 13 2 10 2 10 13 17 13 17 10 14 10 14 5 13 5 13 17 21 17 21 11 15 11 15 18 23 18 23 16 22 16 22 2 5 2 5 19 24 19 24 16 25 16 25 6 17 6 17 1 19 1 19 18 26 18 26 12 25 12 25 15 26 15 26 -0.0055 179.9943 179.9941 -0.0061 179.9834 0.0133 -0.0162 -179.9863 179.9917 -0.0077 -0.016 179.9846 0.0046 -179.9933 -179.999 0.0031 -0.0039 179.9963 179.9996 -0.0002 -179.9969 0.0023 -0.0005 179.9987 0.0038 -179.9984 -179.9983 -0.0005 179.998 -0.0011 0.0002 -179.9989 -179.999 -0.0005 0.0007 179.9992 -179.9792 -0.0123 0.023 179.9898 0.0001 -179.998 179.998 -0.0002 0.0007 179.9993 -179.9986 0.0001 -180.0 -0.0006 0.0015 -179.9991 -179.9992 0.0005 -0.0001 179.9996 0.0006 -179.9987 179.9987 -0.0006 179.9993 0.0007 -0.0001 -179.9987 179.9988 -0.0019 -0.0009 179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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= 8778 NPrTT= 45569 LenC2= 7590 LenP2D= 25301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.02D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00472 0.01199 0.01311 0.01478 0.01549 0.01623 0.01637 0.01698 0.01734 0.01806 0.01825 0.02035 0.02049 0.02057 0.02061 0.02085 0.02092 0.02126 0.02129 0.02137 0.02156 0.02174 0.09536 0.14631 0.15973 0.16000 0.16000 0.16001 0.16026 0.16038 0.16776 0.22278 0.22448 0.22883 0.23880 0.24059 0.24600 0.24870 0.24968 0.25000 0.25000 0.25004 0.25766 0.25984 0.28707 0.30917 0.34027 0.34169 0.34239 0.34259 0.34444 0.34676 0.34730 0.36127 0.38316 0.39546 0.40910 0.40993 0.42028 0.42706 0.43436 0.43635 0.44113 0.44376 0.45239 0.46204 0.46467 0.47096 0.50678 0.69423 0.95963 0.97199 RFO step: Lambda=-2.96623768D-05. 1 2 3 0.00171490 0.00000170 0.00000000 0.00000340 0.00000327 0.00000327 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 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 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 3.43339 2.39256 2.43707 2.43922 2.64698 2.65714 1.93699 2.80035 2.78344 2.71116 2.68672 2.70529 2.69188 2.67488 2.80412 2.67638 2.64771 2.06540 2.65026 2.06753 2.64432 2.06291 2.65128 2.06890 2.67161 2.06365 2.67110 2.06477 2.19528 2.07931 2.00860 2.16866 2.05689 2.05763 2.06830 2.15710 2.05778 2.08468 2.13574 2.06277 2.08735 2.08645 2.10939 2.12243 2.10753 2.05323 2.10041 2.17443 2.00834 2.13014 2.08832 2.06473 2.07099 2.12861 2.08359 2.08666 2.11722 2.07930 2.10828 2.05856 2.11634 2.06823 2.07993 2.13503 2.06304 2.13264 2.08750 2.07086 2.07026 2.14207 2.05906 2.11926 2.10487 0.00015 -3.14144 -3.14151 0.00009 -3.14105 -0.00036 0.00060 3.14129 -3.14109 0.00070 -0.00058 3.14122 -0.00009 3.14146 3.14159 -0.00005 0.00010 -3.14150 -3.14158 0.00001 3.14151 -0.00007 0.00001 -3.14157 -0.00014 3.14151 3.14149 -0.00005 -3.14153 0.00004 0.00003 3.14159 -3.14156 -0.00002 0.00004 3.14158 3.14100 0.00035 -0.00065 -3.14129 0.00004 3.14159 -3.14150 0.00005 -0.00007 -3.14158 3.14151 0.00000 -3.14149 -0.00011 0.00015 3.14153 3.14157 0.00000 0.00001 -3.14157 -0.00001 3.14157 -3.14156 0.00003 3.14151 -0.00017 0.00013 -3.14155 -3.14158 0.00002 -0.00001 -3.14159 0.00079 0.00141 0.00107 0.00121 -0.00024 0.00001 -0.00012 0.00143 -0.00074 0.00027 0.00047 0.00056 0.00017 -0.00018 0.00101 0.00071 0.00030 0.00021 0.00073 0.00009 0.00095 0.00042 0.00082 -0.00027 0.00099 -0.00003 0.00114 0.00026 0.00039 0.00007 -0.00046 -0.00048 0.00013 0.00035 -0.00010 -0.00020 0.00030 -0.00010 -0.00039 0.00049 0.00028 -0.00024 -0.00004 0.00039 -0.00042 0.00003 0.00057 0.00029 -0.00085 -0.00019 0.00014 0.00005 0.00016 -0.00021 0.00005 0.00026 -0.00011 -0.00015 0.00005 -0.00011 0.00006 0.00001 0.00022 -0.00022 0.00000 -0.00008 0.00008 0.00035 0.00039 -0.00074 0.00035 -0.00013 -0.00022 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00111 0.00108 0.00070 0.00078 -0.00122 -0.00006 0.00012 0.00639 -0.00089 0.00057 0.00083 0.00087 -0.00022 0.00038 0.00177 0.00122 0.00079 0.00028 -0.00017 0.00014 0.00135 0.00089 0.00045 -0.00040 0.00054 -0.00010 0.00190 0.00068 0.00160 0.00049 -0.00209 0.00039 -0.00054 0.00007 -0.00090 0.00033 0.00057 -0.00014 -0.00053 0.00066 0.00071 -0.00051 -0.00021 0.00134 -0.00137 0.00004 0.00167 0.00095 -0.00262 -0.00021 0.00048 -0.00026 -0.00069 -0.00027 0.00095 0.00168 -0.00065 -0.00103 0.00043 -0.00017 -0.00026 -0.00114 -0.00046 0.00160 -0.00106 0.00028 0.00078 0.00144 0.00138 -0.00282 0.00142 -0.00047 -0.00095 -0.00006 -0.00006 -0.00003 -0.00004 -0.00022 0.00015 -0.00025 0.00013 0.00347 0.00339 -0.00341 -0.00349 0.00004 0.00006 0.00000 0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00006 0.00004 0.00004 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00025 -0.00015 0.00027 -0.00013 -0.00002 0.00000 -0.00004 -0.00002 0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00008 -0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00008 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00176 0.00075 0.00099 0.00105 0.00022 -0.00048 -0.00019 -0.00151 -0.00102 0.00008 0.00013 0.00040 0.00028 -0.00062 0.00095 0.00034 0.00003 0.00029 0.00116 0.00009 0.00044 0.00033 0.00092 -0.00028 0.00122 -0.00002 0.00051 0.00010 0.00014 0.00029 -0.00043 -0.00189 0.00081 0.00109 0.00011 -0.00054 0.00042 -0.00012 -0.00068 0.00080 0.00014 -0.00005 -0.00008 0.00022 -0.00045 0.00023 0.00041 0.00009 -0.00050 -0.00044 0.00016 0.00028 0.00065 -0.00038 -0.00027 -0.00045 0.00019 0.00026 -0.00006 -0.00041 0.00046 0.00051 0.00072 -0.00123 0.00069 -0.00048 -0.00021 -0.00011 0.00009 0.00001 0.00014 -0.00003 -0.00012 -0.00022 -0.00021 -0.00014 -0.00013 -0.00087 0.00057 -0.00095 0.00049 -0.00380 -0.00396 0.00385 0.00369 0.00013 0.00020 -0.00001 0.00006 -0.00016 -0.00016 -0.00002 -0.00003 0.00013 0.00010 -0.00002 -0.00004 0.00024 0.00014 0.00017 0.00007 -0.00011 -0.00007 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00002 0.00094 -0.00057 0.00104 -0.00047 -0.00006 0.00001 -0.00016 -0.00008 0.00006 0.00001 0.00009 0.00003 -0.00013 0.00003 -0.00013 0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00003 -0.00006 -0.00004 0.00009 0.00015 -0.00007 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00287 0.00184 0.00169 0.00183 -0.00100 -0.00054 -0.00006 0.00489 -0.00191 0.00065 0.00096 0.00127 0.00006 -0.00025 0.00272 0.00156 0.00082 0.00057 0.00099 0.00023 0.00179 0.00122 0.00137 -0.00068 0.00176 -0.00012 0.00241 0.00078 0.00174 0.00078 -0.00252 -0.00148 0.00030 0.00118 -0.00078 -0.00021 0.00099 -0.00025 -0.00121 0.00146 0.00085 -0.00056 -0.00029 0.00155 -0.00182 0.00027 0.00208 0.00103 -0.00311 -0.00066 0.00064 0.00002 -0.00004 -0.00064 0.00069 0.00123 -0.00046 -0.00076 0.00038 -0.00058 0.00020 -0.00063 0.00026 0.00037 -0.00037 -0.00020 0.00057 0.00133 0.00147 -0.00281 0.00156 -0.00049 -0.00107 -0.00028 -0.00028 -0.00017 -0.00017 -0.00109 0.00072 -0.00120 0.00061 -0.00033 -0.00057 0.00044 0.00020 0.00017 0.00026 -0.00001 0.00008 -0.00020 -0.00020 -0.00002 -0.00003 0.00016 0.00013 -0.00002 -0.00005 0.00030 0.00018 0.00021 0.00009 -0.00014 -0.00009 -0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00119 -0.00071 0.00130 -0.00059 -0.00008 0.00001 -0.00020 -0.00010 0.00011 -0.00001 0.00014 0.00002 -0.00014 0.00011 -0.00018 0.00007 0.00003 0.00000 -0.00002 -0.00005 0.00002 0.00004 -0.00007 -0.00005 0.00009 0.00021 -0.00016 -0.00004 -0.00002 -0.00004 0.00002 0.00000 3.43625 2.39440 2.43876 2.44106 2.64598 2.65660 1.93693 2.80524 2.78152 2.71181 2.68768 2.70656 2.69194 2.67463 2.80684 2.67794 2.64853 2.06597 2.65125 2.06775 2.64611 2.06413 2.65265 2.06822 2.67337 2.06353 2.67351 2.06555 2.19702 2.08009 2.00608 2.16718 2.05719 2.05881 2.06752 2.15689 2.05877 2.08443 2.13453 2.06423 2.08820 2.08589 2.10910 2.12398 2.10571 2.05349 2.10250 2.17546 2.00523 2.12949 2.08895 2.06475 2.07094 2.12797 2.08427 2.08789 2.11676 2.07854 2.10866 2.05798 2.11654 2.06760 2.08019 2.13540 2.06267 2.13244 2.08807 2.07219 2.07173 2.13926 2.06062 2.11876 2.10380 -0.00013 3.14147 3.14151 -0.00008 3.14104 0.00035 -0.00060 -3.14128 -3.14143 0.00013 -0.00014 3.14142 0.00008 -3.14147 3.14157 0.00003 -0.00010 3.14149 3.14158 -0.00002 -3.14151 0.00006 -0.00001 3.14156 0.00016 -3.14150 -3.14148 0.00005 3.14152 -0.00005 -0.00003 3.14159 -3.14158 0.00001 0.00002 -3.14158 -3.14100 -0.00036 0.00065 3.14130 -0.00004 -3.14159 3.14149 -0.00006 0.00004 -3.14158 -3.14154 0.00002 3.14155 0.00000 -0.00003 -3.14158 -3.14158 0.00000 -0.00001 3.14157 0.00001 -3.14157 3.14155 -0.00003 -3.14158 0.00004 -0.00003 3.14159 3.14159 -0.00001 0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001429 0.000369 0.008832 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.393984e-05 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 1 2 3 4 5 5 5 6 7 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 18 19 18 11 6 6 9 11 20 16 8 9 12 10 14 13 11 15 17 21 16 22 18 23 19 24 17 25 19 26 1.8169 1.2661 1.2896 1.2908 1.4007 1.4061 1.025 1.4819 1.4729 1.4347 1.4218 1.4316 1.4245 1.4155 1.4839 1.4163 1.4011 1.093 1.4025 1.0941 1.3993 1.0916 1.403 1.0948 1.4138 1.092 1.4135 1.0926 -DE/DX = 0.0008|-DE/DX = 0.0014|-DE/DX = 0.0011|-DE/DX = 0.0012|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0014|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.001|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = 0.0003 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 9 9 11 3 3 4 8 8 9 7 7 10 5 5 7 8 8 11 2 2 5 7 7 17 9 9 16 8 8 18 10 10 19 6 6 13 12 12 16 1 1 14 15 15 18 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 19 19 19 11 20 20 4 16 16 9 12 12 10 14 14 7 13 13 11 15 15 5 10 10 17 21 21 16 22 22 18 23 23 19 24 24 13 17 17 16 25 25 14 19 19 18 26 26 125.7801 119.1357 115.0842 124.255 117.8513 117.8936 118.5051 123.5925 117.9024 119.4431 122.3687 118.1882 119.5961 119.5451 120.8589 121.6062 120.7525 117.6412 120.3449 124.5857 115.0694 122.0481 119.6518 118.3001 118.6588 121.9604 119.3808 119.557 121.3078 119.1352 120.7956 117.947 121.2574 118.5006 119.1713 122.3281 118.2037 122.1914 119.6049 118.6515 118.6172 122.7313 117.9754 121.4245 120.6001 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002 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 11 11 20 20 9 9 20 20 3 3 4 4 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 5 5 7 7 8 8 15 15 8 8 11 11 7 7 21 21 9 9 22 22 8 8 23 23 10 10 24 24 6 6 13 13 1 1 14 5 5 5 5 5 5 5 5 6 6 6 6 7 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180.0019 0.0014 -180.0048 -0.0098 0.0073 180.0023 180.0007 0.0012 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.60369999999983 AuxInfo=1/0/N:19,17,15,12,14,13,18,16,7,10,8,9,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s2s5s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s15s18;s5;s12;s13;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.737201 0.000000 9.505100 8.230166 0.000000 10.071141 7.210856 2.164369 0.000000 6.753069 2.257122 5.976291 5.020601 0.000000 9.192575 7.173088 1.218334 1.219070 4.917775 0.000000 5.196236 4.117315 4.969134 4.978979 2.450563 4.294458 0.000000 3.996956 3.659571 6.412770 6.412462 2.844577 5.760187 1.465975 0.000000 6.460529 3.560836 4.730714 4.142189 1.406181 3.777795 1.421587 2.491350 0.000000 4.491563 2.408591 7.371236 6.997485 2.463727 6.553810 2.485754 1.411584 2.855569 0.000000 5.966885 1.215276 7.223260 6.423679 1.426650 6.232749 2.906002 2.520593 2.494590 1.476247 0.000000 5.432541 5.524047 4.125586 4.725649 3.723918 3.767826 1.409266 2.517375 2.433388 3.786977 4.314466 0.000000 7.658921 4.691132 3.564306 2.728638 2.435111 2.482725 2.462907 3.794648 1.414943 4.270358 3.768611 2.813538 0.000000 2.685409 4.833851 7.082933 7.436519 4.254562 6.628604 2.512840 1.410208 3.791797 2.428161 3.796760 2.959412 4.974484 0.000000 3.977368 2.871610 8.734082 8.407392 3.743778 7.950303 3.786059 2.452476 4.265298 1.410039 2.470525 4.968555 5.679868 2.810319 0.000000 7.770516 5.935210 2.320295 2.320619 3.694351 1.492201 2.802288 4.267986 2.411320 5.096430 4.905325 2.406481 1.389002 5.167378 6.482541 0.000000 6.787305 6.304906 2.737828 3.580321 4.219067 2.496951 2.440421 3.792024 2.812900 4.926024 5.148150 1.389195 2.444563 4.348540 6.206947 1.405456 0.000000 1.722072 5.044499 8.469909 8.747451 5.066761 7.986032 3.773272 2.416582 4.907372 2.769492 4.244969 4.348579 6.194808 1.390134 2.398464 6.511423 5.737408 0.000000 2.692877 4.259611 9.230718 9.201949 4.892120 8.592193 4.299364 2.833737 5.127304 2.428757 3.756475 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97450 1.00967 1.08943 0.92628 1.79761 1.78917 1.80209 0.22718 0.22780 0.22753 0.86445 0.75754 0.91331 0.81324 0.64423 0.95505 1.13242 0.85925 0.96917 0.84209 1.28602 1.10056 1.02954 0.40437 0.22296 0.36325 1.13260 0.85892 0.98309 0.90459 1.29115 1.01554 1.04295 0.37716 0.21705 0.35141 1.13260 0.85893 0.98245 0.90478 1.28158 1.02334 1.04581 0.37391 0.22305 0.35342 1.15918 0.83104 0.82418 0.77794 0.97944 0.97721 1.15407 0.15211 0.15190 0.46948 1.15950 0.83051 0.90118 0.56038 1.03229 0.96693 0.98284 0.19281 0.04724 0.29291 1.17426 0.81376 0.75067 0.45553 0.91544 0.92097 0.80220 -0.14359 -0.16284 0.22092 1.17432 0.81371 0.75455 0.43082 0.91828 0.93300 0.77043 -0.15279 -0.23373 0.21097 1.17434 0.81384 0.76027 0.34329 0.92880 0.86009 0.79885 -0.14148 -0.07573 0.19107 1.17426 0.81379 0.74940 0.47899 0.93034 0.90533 0.80812 -0.06240 -0.13244 0.23390 1.17445 0.81385 0.79109 0.19375 0.84533 0.92098 0.75981 0.21242 0.11570 0.16129 1.17432 0.81396 0.74885 0.57479 0.93513 0.93915 0.76035 0.04900 0.10250 0.23421 1.17427 0.81401 0.74321 0.59498 0.91784 0.94922 0.78547 0.17011 0.20119 0.22923 1.17428 0.81394 0.74618 0.53788 0.91295 0.94737 0.78684 -0.01329 0.17496 0.22082 1.17437 0.81396 0.75552 0.56997 0.92567 0.96295 0.73090 0.06201 0.13532 0.20976 1.17437 0.81389 0.76863 0.37690 0.78107 0.96420 0.83904 -0.05452 -0.29640 0.22153 1.17432 0.81401 0.74734 0.57849 0.93390 0.94068 0.76453 0.16030 0.12750 0.21923 1.17439 0.81387 0.75317 0.64036 0.92467 0.85156 0.81818 0.00721 -0.03637 0.24866 1.17434 0.81403 0.75245 0.53315 0.95754 0.90557 0.76973 0.16406 -0.05129 0.22028 0.48580 0.17440 0.51709 0.25447 0.50465 0.20721 0.51487 0.23674 0.50738 0.21070 0.50573 0.20740 0.51180 0.22090 3.0420 -1.3658 0.0004 3.3345 -136.8610 -118.8292 -116.0812 -6.5338 0.0026 0.0003 -12.9372 5.0946 7.8426 -6.5338 0.0026 0.0003 122.2602 17.7303 -0.0018 -68.0434 48.2498 -0.0090 -41.4314 22.5979 0.0109 0.0108 -7288.9400 -2109.1340 -118.5253 273.8297 0.0807 115.1319 0.1172 0.0630 0.1015 -1545.8043 -1108.5147 -362.5224 0.0293 0.0487 87.3097 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 0 267.60369999999983 AuxInfo=1/0/N:19,17,15,12,14,13,18,16,7,10,8,9,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s2s5s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s15s18;s5;s12;s13;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.858088 0.000000 9.695265 8.361705 0.000000 10.262195 7.261982 2.281068 0.000000 6.844324 2.319237 6.043517 5.032900 0.000000 9.334420 7.226840 1.289640 1.290782 4.912442 0.000000 5.309925 4.197919 5.040608 5.038970 2.450580 4.305859 0.000000 4.107112 3.719388 6.493904 6.470225 2.830443 5.777812 1.472932 0.000000 6.579952 3.629727 4.798916 4.171535 1.400723 3.774802 1.434682 2.498965 0.000000 4.608206 2.436747 7.455633 7.032674 2.438675 6.565578 2.508379 1.431579 2.861356 0.000000 6.091008 1.266089 7.293822 6.426147 1.406097 6.226313 2.933341 2.545170 2.498445 1.483876 0.000000 5.573743 5.615960 4.174974 4.792384 3.730551 3.771520 1.421750 2.551119 2.447195 3.832841 4.353008 0.000000 7.788059 4.749219 3.634853 2.756485 2.433310 2.479162 2.478947 3.807623 1.415485 4.276222 3.762748 2.826354 0.000000 2.774370 4.886344 7.194609 7.535836 4.254151 6.682667 2.538749 1.424482 3.820813 2.450537 3.828001 3.022239 5.014858 0.000000 4.084816 2.867486 8.827550 8.448134 3.725830 7.970442 3.813443 2.475626 4.277269 1.416279 2.481476 5.024470 5.691660 2.828907 0.000000 7.915284 6.012556 2.375877 2.377356 3.704114 1.481883 2.823979 4.296081 2.423763 5.124289 4.920765 2.415390 1.402458 5.226557 6.518534 0.000000 6.941193 6.403433 2.775069 3.652619 4.238463 2.497398 2.469521 3.835536 2.837741 4.977034 5.188330 1.401107 2.467020 4.423140 6.268117 1.413754 0.000000 1.816870 5.075391 8.589497 8.844061 5.064405 8.043640 3.806191 2.440034 4.937736 2.791336 4.274288 4.420089 6.235122 1.399313 2.413891 6.574927 5.820419 0.000000 2.785494 4.270313 9.348085 9.279102 4.889599 8.640701 4.339147 2.866702 5.157388 2.451302 3.783940 5.281031 6.553315 2.468789 1.402998 7.159808 6.641668 1.413484 0.000000 7.848404 2.485719 6.218144 4.845794 1.025011 4.992462 3.375664 3.855319 2.100180 3.355862 2.061505 4.544225 2.619421 5.278726 4.532564 4.012397 4.820717 6.056383 5.782938 0.000000 4.904162 6.281791 4.818770 5.753980 4.623479 4.641655 2.180249 2.791207 3.443186 4.208823 5.021301 1.092965 3.919219 2.705120 5.190243 3.401624 2.147016 4.059500 5.150642 5.508944 0.000000 8.757210 4.870164 3.950068 2.400009 2.700980 2.669244 3.481448 4.697405 2.200033 4.923682 4.107076 3.919990 1.094088 5.985801 6.310362 2.160907 3.446487 7.137092 7.310178 2.448040 5.012680 0.000000 2.874317 5.866411 6.821023 7.490518 4.932297 6.498511 2.797678 2.199301 4.217186 3.454536 4.735799 2.727002 5.203782 1.091643 3.919892 5.118177 4.072430 2.153417 3.442966 5.947188 2.046176 6.252882 0.000000 4.966944 2.503196 9.583306 8.984870 4.032502 8.638530 4.665961 3.451315 4.871185 2.158199 2.640737 5.963585 6.253244 3.923228 1.094816 7.229196 7.135083 3.421909 2.181986 4.653546 6.219709 6.722914 5.014461 0.000000 7.402023 7.487760 2.435035 3.978544 5.330075 2.697622 3.467930 4.735603 3.929402 5.966855 6.264055 2.187673 3.444376 5.100836 7.204026 2.171781 1.092035 6.492424 7.447574 5.891619 2.501342 4.327575 4.546949 8.117324 0.000000 2.914310 4.939250 10.436054 10.361066 5.865062 9.733084 5.431740 3.959176 6.223956 3.449051 4.662733 6.349369 7.627174 3.452078 2.181909 8.252321 7.719872 2.182685 1.092628 6.707797 6.156662 8.356013 4.331176 2.540751 8.502929 0.000000 0.6364137 0.1786321 0.1394816 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= 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 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= 8778 NPrTT= 45569 LenC2= 7573 LenP2D= 25156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.19D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 202 202 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1293.21489482338 -1292.52274211238 0.692152710996 -1291.17541848547 1.347323626914 -1293.41774122736 -2.242322741893 -1293.58715518772 -0.169413960362 -1293.60335857015 -0.016203382424 -1293.62909975532 -0.025741185171 -1293.63799182457 -0.008892069255 -1293.63986636526 -0.001874540686 -1293.64000490709 -0.000138541834 -1293.64005373085 -0.000048823763 -1293.64007544846 -0.000021717610 -1293.64008879833 -0.000013349862 -1293.64009286940 -0.000004071073 -1293.64016532649 -0.000072457087 -1293.64016560201 -0.000000275521 -1293.64016554332 0.000000058682 -1293.64016574560 -0.000000202272 -1293.64016577559 -0.000000029991 -1293.64016578088 -0.000000005295 -1293.64016578106 -0.000000000176 -1293.64016578112 -0.000000000066 -1293.64016578111 0.000000000015 -1293.64016578 23 1.289655529647e+03 -5.849301194976e+03 1.860419549320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19680831e+00 -5.37341560e-01 1.47170219e-04 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.024762949 -0.038004996 0.000002156 0.039384983 0.065088324 0.000001048 -0.042002397 -0.087304071 -0.000004839 -0.044116703 0.086576478 -0.000001081 0.002093663 -0.022382129 0.000021585 0.074886296 0.001352316 0.000011982 0.007288309 -0.000235181 -0.000002266 -0.009248621 -0.002783499 0.000001562 -0.003439607 0.012758580 0.000002937 0.000378911 0.008519823 0.000021678 -0.043913634 -0.041246844 -0.000048994 0.003645000 -0.005491419 0.000001653 0.002164138 0.009939380 0.000000009 -0.005313728 -0.002640905 -0.000000908 0.002053827 0.011594040 0.000002102 0.002496864 -0.003477479 -0.000006280 -0.008409706 -0.012651631 -0.000000332 -0.013704889 0.017612739 -0.000000331 0.007630904 0.003745206 -0.000001650 0.004369269 -0.000079490 0.000000949 -0.002879009 0.000596898 0.000001024 -0.000407891 -0.001168224 0.000000176 0.002931275 -0.000922869 -0.000000217 -0.002044060 -0.000833007 -0.000001087 -0.000286608 0.002104709 -0.000000015 0.001680465 -0.000666749 -0.000000863 0.087304071 0.022073132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.66264056055 -1293.66278729753 -0.000146736979 -1293.66274953313 0.000037764408 -1293.66281976600 -0.000070232874 -1293.66283128267 -0.000011516669 -1293.66283392256 -0.000002639887 -1293.66283409637 -0.000000173817 -1293.66283415366 -0.000000057282 -1293.66283415681 -0.000000003157 -1293.66283415698 -0.000000000171 -1293.66283415703 -0.000000000044 -1293.66283415698 0.000000000051 -1293.66283416 12 1.288613337303e+03 -5.812311624257e+03 1.842559026903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728264 -18.813085 -18.812710 -18.761039 -14.223979 -14.077533 -10.034240 -10.004685 -10.000712 -9.994935 -9.971895 -9.970495 -9.957837 -9.957003 -9.954145 -9.952931 -9.951136 -9.950565 -9.946362 -9.207293 -7.033119 -7.019377 -7.018820 -1.123270 -0.980206 -0.967941 -0.907185 -0.845021 -0.831448 -0.801184 -0.767164 -0.730368 -0.723032 -0.717325 -0.666231 -0.624168 -0.615336 -0.600066 -0.570446 -0.543976 -0.522546 -0.507435 -0.486538 -0.483291 -0.482255 -0.463142 -0.454098 -0.438612 -0.433593 -0.431166 -0.429870 -0.421400 -0.396618 -0.382973 -0.380618 -0.373371 -0.371337 -0.355207 -0.342908 -0.327244 -0.312289 -0.293305 -0.293093 -0.280823 -0.269616 -0.257873 -0.251888 -0.251202 -0.235414 -0.230197 -0.154172 -0.105686 -0.097721 -0.076681 -0.040215 -0.038051 -0.009484 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1.746087 5.850483 5.884644 5.887713 8.801916 22.195749 22.401578 22.469545 22.524763 22.532185 22.554678 22.581628 22.642899 22.663349 22.687742 22.706125 22.735210 22.765044 31.331555 31.473227 41.436937 41.545318 41.551444 217.706145 137.016846 29.116654 29.116747 29.117330 22.046653 22.043669 15.955719 15.954346 15.955704 15.954108 15.953507 15.952784 15.952758 15.952156 15.953763 15.952980 15.953721 15.954241 15.953806 21.398090 20.478957 20.497490 20.497749 2.497813 2.380353 2.817920 2.089052 1.784918 1.703073 2.206346 1.854899 1.829150 1.724094 1.955813 1.907534 1.754849 1.656167 1.783194 1.595731 1.352455 2.158782 1.653957 1.530358 1.873299 1.698658 1.644109 2.035981 1.557139 1.490787 1.133787 1.770319 1.478435 1.580273 2.151503 1.138862 1.247723 1.630196 1.666066 1.693986 1.576717 1.442080 1.492925 2.398277 2.442350 2.391253 1.379688 1.686635 2.589215 2.399067 1.751099 2.336665 1.822162 1.638611 1.567778 1.758753 2.687526 2.012517 1.730190 2.073880 1.846610 1.845774 1.903918 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34.869740 57.411713 57.405037 57.410837 57.404154 57.403990 57.407261 57.405147 57.405577 57.398577 57.400702 57.399304 57.387124 57.380131 80.066800 80.072619 105.851640 105.840089 105.840715 561.944489 1.288613337303D+03 PT1676.600S 2018-03-25T20:44:31.000+02:00 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 Cl O O O N N C C C C C C C C C C C C C H H H H H H H 0.013067 -0.209615 -0.174473 -0.179865 -0.476540 0.033390 0.252684 0.380450 0.346668 0.100712 0.011317 -0.332264 -0.579524 -0.301908 -0.340428 0.411279 -0.460295 -0.195692 -0.239858 0.339805 0.228442 0.288141 0.248396 0.281923 0.286879 0.267309 0.00000 -14.07753 -10.03424 -10.00468 -10.00071 -9.99494 -9.97189 -9.97049 -9.95784 -9.95700 -9.95415 -9.95293 -9.95114 -9.95056 -9.94636 -9.20729 -7.03312 -7.01938 -7.01882 -1.12327 -0.98021 -0.96794 -0.90718 -0.84502 -0.83145 -0.80118 -0.76716 -0.73037 -0.72303 -0.71733 -0.66623 -0.62417 -0.61534 -0.60007 -0.57045 -0.54398 -0.52255 -0.50743 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173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72826 -18.81309 -18.81271 -18.76104 -14.22398 -14.07753 -10.03424 -10.00468 -10.00071 -9.99494 -9.97189 -9.97049 -9.95784 -9.95700 -9.95415 -9.95293 -9.95114 -9.95056 -9.94636 -9.20729 -7.03312 -7.01938 -7.01882 -1.12327 -0.98021 -0.96794 -0.90718 -0.84502 -0.83145 -0.80118 -0.76716 -0.73037 -0.72303 -0.71733 -0.66623 -0.62417 -0.61534 -0.60007 -0.57045 -0.54398 -0.52255 -0.50743 -0.48654 -0.48329 -0.48226 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0.61327 0.29603 -0.35401 0.00720 -0.10914 0.13728 0.36967 0.02536 0.81803 -1.39802 0.92109 0.49216 1.09563 -0.69725 -0.53424 0.30931 -0.70120 0.44437 0.27725 0.86727 -1.61173 1.92398 1.48710 1.62702 -0.76141 -0.48525 -1.29050 2.49586 0.72085 0.52656 0.06235 0.36597 -0.03648 0.00001 0.07066 0.08396 -0.26646 -0.04754 -0.10193 0.06068 -0.04126 -0.03420 -0.02052 0.10215 -0.04408 0.03307 -0.00692 0.09212 -0.06984 -0.01686 -0.00915 0.01291 -0.00059 0.00911 0.01246 -0.05470 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.97478 1.01003 1.09056 0.92965 1.79679 1.78831 1.80231 0.22762 0.22833 0.22779 0.84915 0.74061 0.91278 0.83343 0.68035 0.97254 1.13252 0.85917 0.97326 0.86381 1.26549 1.07753 1.03172 0.41190 0.24895 0.37895 1.13277 0.85881 0.99243 0.92875 1.26957 0.97898 1.03638 0.39310 0.23836 0.36802 1.13276 0.85882 0.99171 0.92924 1.27341 0.97292 1.03981 0.39780 0.23622 0.37044 1.15915 0.83106 0.82475 0.76664 0.98559 0.98567 1.15103 0.13866 0.14345 0.46107 1.15966 0.83046 0.89465 0.64436 1.00546 0.94258 0.96278 0.17768 0.04809 0.31297 1.17429 0.81378 0.75003 0.47942 0.91088 0.91452 0.79428 -0.15326 -0.14958 0.22116 1.17435 0.81375 0.75222 0.45989 0.90964 0.92312 0.77092 -0.15303 -0.22719 0.21480 1.17434 0.81385 0.75997 0.34939 0.92651 0.85621 0.80186 -0.14419 -0.07684 0.19243 1.17430 0.81381 0.74924 0.49691 0.92738 0.89874 0.79781 -0.06528 -0.14049 0.23570 1.17449 0.81391 0.78801 0.22479 0.84326 0.90798 0.75259 0.22758 0.10509 0.17168 1.17434 0.81398 0.74907 0.58300 0.92816 0.93752 0.75709 0.05010 0.10358 0.23565 1.17428 0.81401 0.74407 0.60009 0.91525 0.94710 0.78238 0.16570 0.19618 0.22727 1.17431 0.81396 0.74770 0.54775 0.90678 0.94643 0.78055 -0.01120 0.17728 0.22374 1.17439 0.81397 0.75627 0.57707 0.92026 0.96137 0.72804 0.05963 0.13654 0.20985 1.17439 0.81394 0.76865 0.37843 0.77436 0.96160 0.83739 -0.08772 -0.28053 0.22020 1.17434 0.81402 0.74962 0.58044 0.92995 0.93819 0.75780 0.15451 0.12547 0.21745 1.17451 0.81388 0.74996 0.67308 0.90200 0.81998 0.80900 -0.02170 -0.03333 0.24731 1.17438 0.81405 0.75383 0.54655 0.95871 0.89717 0.76194 0.16244 -0.04671 0.22253 0.48615 0.16839 0.51670 0.24933 0.50392 0.20324 0.51344 0.23346 0.50678 0.20596 0.50572 0.20296 0.51006 0.22102 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 O O O N N C C C C C C C C C C C C C H H H H H H H -0.032884 -0.243304 -0.197174 -0.203129 -0.447075 0.021303 0.244487 0.361528 0.346465 0.111886 -0.009375 -0.332511 -0.566337 -0.307280 -0.337380 0.439279 -0.441779 -0.134695 -0.244881 0.345458 0.233967 0.292834 0.253096 0.287257 0.291314 0.268929 0.00000 1.19199434e+00 -5.59422215e-01 -6.84800983e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0297 -1.4219 -0.0017 3.3468 -141.0750 -120.1033 -116.7610 -5.5818 0.0072 -0.0004 -15.0953 5.8765 9.2188 -5.5818 0.0072 -0.0004 132.2454 14.3871 -0.0118 -74.7758 52.5533 -0.0503 -42.2460 23.2048 -0.0054 -0.0024 -7596.8760 -2179.5011 -119.6914 319.6443 0.2782 138.4280 0.1691 0.0451 0.1708 -1599.8837 -1146.2122 -373.0872 0.0888 0.0381 94.0905 0 -1293.6628342 6.311E-9 4.534E-4 -11.2229525,4.3689995,6.853953,-4.1499008,0.0053414,-0.0002791 C01 [X(C13H7Cl1N2O3)] 1.1919943 -0.5594222 -0.0006848 @ 0.000431096 -0.000661874 -0.000000561 0.000684882 0.001237872 -0.000047097 -0.000726168 -0.000825078 -0.000047900 -0.000860258 0.000910271 -0.000047833 -0.000401112 -0.001058392 -0.000029789 0.000159537 0.000066024 0.000142076 0.000633426 0.000151170 0.000002589 -0.000481708 -0.000441731 -0.000003784 0.000097889 0.000603709 -0.000005776 -0.000863989 -0.000217850 -0.000035351 -0.000834212 0.000754063 0.000117958 0.000255053 -0.000471182 0.000001533 0.000591193 0.000362549 0.000002592 -0.000890438 0.000624372 0.000003313 0.000593793 0.000806579 -0.000005744 0.000367284 0.000069280 -0.000053306 0.000215112 -0.000675315 0.000005047 0.000594789 -0.001115737 0.000000395 0.000019040 0.000552926 0.000002207 0.000293699 0.000037070 0.000002034 0.000070038 -0.000206587 -0.000001323 0.000052829 0.000141816 -0.000001748 -0.000156199 -0.000392763 0.000000390 -0.000187793 -0.000204090 0.000001070 0.000080555 -0.000018140 -0.000001570 0.000261659 -0.000028963 0.000000579 267.60369999999983 AuxInfo=1/0/N:19,17,15,12,14,13,18,16,7,10,8,9,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s2s5s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s15s18;s5;s12;s13;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000278050 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H7ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.60369999999983 0 1 AuxInfo=1/0/N:19,17,15,12,14,13,18,16,7,10,8,9,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s2s5s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s15s18;s5;s12;s13;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22934.inp" -scrdir="/scratch/" chk=000278050-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278050 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001226 0.000453 0.009284 0.002465 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.472850e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.4764199324 212 496 212 70 70 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 0 267.60369999999983 AuxInfo=1/0/N:19,17,15,12,14,13,18,16,7,10,8,9,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s2s5s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s15s18;s5;s12;s13;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.858088 0.000000 9.695265 8.361705 0.000000 10.262194 7.261982 2.281067 0.000000 6.844324 2.319237 6.043518 5.032900 0.000000 9.334420 7.226840 1.289640 1.290781 4.912442 0.000000 5.309924 4.197919 5.040609 5.038971 2.450580 4.305860 0.000000 4.107111 3.719389 6.493905 6.470226 2.830444 5.777812 1.472932 0.000000 6.579951 3.629726 4.798916 4.171536 1.400723 3.774802 1.434682 2.498965 0.000000 4.608206 2.436747 7.455633 7.032674 2.438675 6.565578 2.508379 1.431579 2.861356 0.000000 6.091008 1.266088 7.293822 6.426148 1.406097 6.226313 2.933341 2.545171 2.498446 1.483876 0.000000 5.573742 5.615960 4.174974 4.792384 3.730551 3.771520 1.421751 2.551119 2.447195 3.832841 4.353008 0.000000 7.788058 4.749219 3.634854 2.756486 2.433309 2.479162 2.478947 3.807624 1.415485 4.276221 3.762748 2.826354 0.000000 2.774370 4.886343 7.194609 7.535836 4.254151 6.682666 2.538748 1.424481 3.820812 2.450537 3.828001 3.022239 5.014857 0.000000 4.084816 2.867486 8.827551 8.448134 3.725831 7.970443 3.813443 2.475626 4.277270 1.416279 2.481476 5.024471 5.691661 2.828907 0.000000 7.915284 6.012556 2.375877 2.377356 3.704115 1.481883 2.823980 4.296081 2.423763 5.124289 4.920765 2.415389 1.402459 5.226557 6.518535 0.000000 6.941193 6.403433 2.775070 3.652620 4.238463 2.497398 2.469522 3.835536 2.837741 4.977034 5.188330 1.401107 2.467020 4.423140 6.268117 1.413754 0.000000 1.816870 5.075391 8.589498 8.844061 5.064405 8.043640 3.806190 2.440034 4.937736 2.791337 4.274288 4.420089 6.235122 1.399313 2.413891 6.574927 5.820419 0.000000 2.785494 4.270313 9.348085 9.279103 4.889599 8.640700 4.339147 2.866701 5.157388 2.451303 3.783940 5.281031 6.553315 2.468789 1.402998 7.159808 6.641668 1.413483 0.000000 7.848403 2.485719 6.218144 4.845794 1.025011 4.992461 3.375664 3.855320 2.100180 3.355862 2.061505 4.544225 2.619421 5.278726 4.532564 4.012397 4.820717 6.056383 5.782938 0.000000 4.904162 6.281791 4.818770 5.753980 4.623479 4.641655 2.180249 2.791207 3.443185 4.208823 5.021302 1.092965 3.919219 2.705120 5.190244 3.401624 2.147016 4.059501 5.150642 5.508944 0.000000 8.757210 4.870164 3.950068 2.400009 2.700980 2.669243 3.481449 4.697406 2.200034 4.923682 4.107076 3.919990 1.094089 5.985801 6.310363 2.160908 3.446487 7.137092 7.310178 2.448040 5.012680 0.000000 2.874317 5.866411 6.821023 7.490518 4.932298 6.498511 2.797677 2.199301 4.217185 3.454537 4.735800 2.727002 5.203782 1.091643 3.919893 5.118176 4.072430 2.153418 3.442966 5.947188 2.046176 6.252882 0.000000 4.966944 2.503196 9.583306 8.984870 4.032502 8.638529 4.665960 3.451315 4.871185 2.158199 2.640737 5.963585 6.253243 3.923228 1.094815 7.229196 7.135083 3.421909 2.181986 4.653546 6.219709 6.722914 5.014462 0.000000 7.402022 7.487760 2.435036 3.978545 5.330075 2.697623 3.467930 4.735603 3.929401 5.966855 6.264055 2.187673 3.444377 5.100836 7.204027 2.171781 1.092035 6.492424 7.447573 5.891619 2.501341 4.327576 4.546948 8.117324 0.000000 2.914310 4.939250 10.436055 10.361066 5.865062 9.733085 5.431740 3.959176 6.223957 3.449051 4.662734 6.349370 7.627174 3.452078 2.181909 8.252321 7.719873 2.182685 1.092628 6.707797 6.156663 8.356014 4.331177 2.540752 8.502929 0.000000 C13H7ClN2O3 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 0 267.60369999999983 AuxInfo=1/0/N:19,17,15,12,14,13,18,16,7,10,8,9,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s2s5s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s15s18;s5;s12;s13;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6364137 0.1786321 0.1394816 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= 8778 NPrTT= 45569 LenC2= 7573 LenP2D= 25156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.19D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -1293.22573102382 -1292.44746813711 0.778262886709 -1291.13960359193 1.307864545176 -1293.40007074840 -2.260467156465 -1293.58031439914 -0.180243650743 -1293.51462536986 0.065689029279 -1293.55792314124 -0.043297771375 -1293.65996879297 -0.102045651729 -1293.66176290657 -0.001794113601 -1293.66265164632 -0.000888739756 -1293.66270632927 -0.000054682946 -1293.66270955297 -0.000003223702 -1293.66282326520 -0.000113712231 -1293.66281463503 0.000008630168 -1293.66282428702 -0.000009651981 -1293.66282451049 -0.000000223476 -1293.66282478488 -0.000000274387 -1293.66282488374 -0.000000098859 -1293.66282489251 -0.000000008772 -1293.66282489293 -0.000000000417 -1293.66282489300 -0.000000000075 -1293.66282489302 -0.000000000014 -1293.66282489 22 1.288613403443e+03 -5.812311529997e+03 1.842558881728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734015. 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= 22578 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= 1.23D-14 1.23D-09 XBig12= 1.20D+03 2.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.23D-14 1.23D-09 XBig12= 6.91D+02 8.28D+00. 78 vectors produced by pass 2 Test12= 1.23D-14 1.23D-09 XBig12= 1.77D+00 1.49D-01. 78 vectors produced by pass 3 Test12= 1.23D-14 1.23D-09 XBig12= 2.87D-03 6.43D-03. 75 vectors produced by pass 4 Test12= 1.23D-14 1.23D-09 XBig12= 9.59D-07 1.02D-04. 25 vectors produced by pass 5 Test12= 1.23D-14 1.23D-09 XBig12= 8.38D-11 1.25D-06. 2 vectors produced by pass 6 Test12= 1.23D-14 1.23D-09 XBig12= 1.48D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 414 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.837 -8.306 209.979 -0.006 0.023 63.665 651.769 -28.061 553.590 -0.018 0.061 95.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1743.700S 2018-03-25T20:51:55.000+02:00 -100.72827 -18.81307 -18.81270 -18.76104 -14.22397 -14.07754 -10.03425 -10.00469 -10.00072 -9.99493 -9.97189 -9.97049 -9.95783 -9.95701 -9.95414 -9.95294 -9.95114 -9.95057 -9.94637 -9.20730 -7.03313 -7.01939 -7.01883 -1.12326 -0.98021 -0.96794 -0.90719 -0.84502 -0.83145 -0.80118 -0.76716 -0.73037 -0.72303 -0.71733 -0.66623 -0.62417 -0.61534 -0.60007 -0.57045 -0.54398 -0.52255 -0.50743 -0.48654 -0.48329 -0.48225 -0.46314 -0.45410 -0.43861 -0.43359 -0.43117 -0.42987 -0.42140 -0.39662 -0.38297 -0.38062 -0.37337 -0.37134 -0.35521 -0.34291 -0.32725 -0.31229 -0.29331 -0.29310 -0.28082 -0.26961 -0.25788 -0.25189 -0.25119 -0.23542 -0.23020 -0.15417 -0.10569 -0.09773 -0.07668 -0.04022 -0.03805 -0.00949 0.03286 0.04187 0.04945 0.07240 0.09323 0.10637 0.11188 0.11873 0.12338 0.12794 0.13055 0.14003 0.15502 0.16672 0.17457 0.17701 0.18334 0.20336 0.21505 0.21621 0.22837 0.23952 0.24750 0.24820 0.25738 0.25925 0.26154 0.27604 0.28265 0.28447 0.29463 0.30317 0.30728 0.31094 0.33633 0.33876 0.34000 0.34258 0.34311 0.35273 0.36170 0.36397 0.36910 0.37469 0.38670 0.39218 0.39267 0.41610 0.41912 0.43856 0.43907 0.45368 0.47355 0.48681 0.48877 0.49105 0.49424 0.49957 0.52973 0.53858 0.55077 0.55802 0.56619 0.58563 0.60573 0.61100 0.62843 0.63145 0.63514 0.65578 0.66434 0.66993 0.67396 0.68289 0.68613 0.72488 0.76056 0.76305 0.77873 0.79059 0.80617 0.82210 0.83645 0.83919 0.84568 0.89540 0.89985 0.91989 0.93850 0.96042 0.96528 0.98130 0.98968 1.04267 1.04713 1.05917 1.10067 1.11380 1.12564 1.13910 1.18898 1.19480 1.22104 1.28022 1.33181 1.36859 1.39923 1.41880 1.46873 1.53876 1.69636 1.74610 5.85053 5.88467 5.88771 8.80193 22.19575 22.40157 22.46954 22.52476 22.53218 22.55468 22.58163 22.64289 22.66334 22.68774 22.70612 22.73521 22.76504 31.33157 31.47322 41.43695 41.54533 41.55145 217.70614 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 O O O N N C C C C C C C C C C C C C H H H H H H H -0.032889 -0.243243 -0.197200 -0.203148 -0.446987 0.021332 0.244801 0.361741 0.346194 0.112029 -0.009638 -0.332680 -0.566312 -0.307520 -0.337399 0.439293 -0.441787 -0.134674 -0.244829 0.345454 0.233970 0.292810 0.253150 0.287273 0.291332 0.268927 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 19 Cl O O O N N C C C C C C C C C C C C C -0.032889 -0.243243 -0.197200 -0.203148 -0.101533 0.021332 0.244801 0.361741 0.346194 0.112029 -0.009638 -0.098710 -0.273502 -0.054370 -0.050125 0.439293 -0.150455 -0.134674 0.024099 0.00000 -1.24703583e+00 -4.22646049e-01 6.83238643e-04 3.26837140e+02 -8.30640436e+00 2.09978780e+02 -6.42851382e-03 2.26858134e-02 6.36651791e+01 -15.1009 -10.5741 -6.6004 -0.0017 -0.0004 -0.0004 39.9976 55.0706 77.4898 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 39.9089 55.0688 77.4877 103.8361 107.9612 146.4854 183.7579 230.2708 268.5418 271.3354 291.8626 320.3790 321.7308 381.6156 430.2965 444.4488 453.4720 483.4651 518.9818 544.5119 566.1564 583.3834 626.3849 638.3306 638.8068 696.7913 699.9641 704.5444 725.3480 754.7372 780.8745 784.1303 812.2788 844.9518 853.2039 882.0274 918.2938 938.5543 980.8667 995.8400 1008.5141 1075.8227 1090.5784 1099.8328 1132.0189 1147.6923 1210.3651 1239.2250 1254.1026 1270.9178 1292.8582 1307.1002 1356.6849 1382.4245 1391.7432 1410.0599 1428.9804 1450.2180 1481.9927 1501.9462 1556.9329 1598.8370 1603.8013 1625.8215 1636.9417 3158.5393 3164.2595 3166.9158 3183.7467 3185.9289 3194.4199 3515.0056 10.7500 8.7571 6.0079 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