Gaussian 09 GINC-KIMIK2125 CBGUSER 000078736 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.0843 0 1 AuxInfo=1/0/N:5,6,9,4,7,8,2,3,1/CRV:3.3,5.3,6.3,8.2/rA:20NNN2CCCC3C3C3HHHHHHHHHHH/rB:;;s1;s4;s2s5;s1;s1s3;s3s7;s4;s4;s5;s5;s6;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29800.inp" -scrdir="/scratch/" chk=000078736.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000078736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 4 7 8 6 19 20 8 9 5 10 11 6 12 13 14 15 9 16 17 18 1.4591 1.3566 1.3573 1.458 1.0191 1.0192 1.3145 1.3725 1.5285 1.0963 1.0962 1.5272 1.0978 1.0978 1.0955 1.0953 1.3751 1.0811 1.0815 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 6 6 19 8 1 1 1 5 5 10 4 4 4 6 6 12 2 2 2 5 5 14 1 1 9 1 1 3 3 3 7 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 7 8 8 19 20 20 9 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 9 16 16 3 17 17 7 18 18 125.739 125.6807 108.5803 109.6951 109.3654 106.2786 104.759 112.1129 107.2491 107.2101 111.1117 111.1071 107.8285 111.0385 109.6318 109.5934 109.9512 109.9381 106.5855 110.3372 109.3753 108.9886 110.231 110.1057 107.7512 104.2698 123.2631 132.467 111.2355 123.156 125.6084 111.1554 121.2902 127.5544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 4 4 8 8 4 4 7 7 19 19 19 20 20 20 9 9 8 8 1 1 1 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 5 10 11 5 10 11 9 16 9 16 3 17 3 17 5 14 15 5 14 15 1 17 7 18 6 12 13 6 12 13 6 12 13 2 14 15 2 14 15 2 14 15 3 18 3 18 90.0082 -147.7663 -32.1853 -90.0211 32.2044 147.7854 179.9724 -0.1146 -0.0025 179.9105 -179.9799 0.1085 -0.0051 -179.9166 -60.6723 60.746 178.3138 -176.8651 -55.4468 62.1211 0.0102 179.9191 -0.0119 -179.9683 -179.52 -57.8278 58.8301 60.4813 -177.8265 -61.1686 -59.5743 62.118 178.7758 -179.123 59.9682 -58.7777 59.3716 -61.5372 179.7169 -57.6748 -178.5836 62.6705 0.0089 179.9619 -179.8924 0.0605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2784 LenP2D= 10082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.61D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00191 0.00372 0.00425 0.01116 0.02051 0.02304 0.02393 0.02492 0.03639 0.03778 0.04166 0.04492 0.04892 0.05288 0.05460 0.05662 0.08252 0.09149 0.09677 0.12137 0.12741 0.12945 0.15967 0.16000 0.16038 0.16159 0.16264 0.21865 0.22022 0.22384 0.24877 0.25319 0.28812 0.29462 0.29868 0.33910 0.33937 0.34082 0.34102 0.34140 0.34253 0.35671 0.35866 0.35957 0.36538 0.38156 0.44246 0.44591 0.46814 0.48369 0.50969 0.57824 0.62359 RFO step: Lambda=-1.82725807D-07. 1 2 3 0.00237590 0.00000367 0.00000000 0.00000343 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.78505 2.65022 2.63497 2.78537 1.93609 1.93425 2.54875 2.65561 2.92011 2.08999 2.09166 2.91638 2.09498 2.08777 2.11598 2.09326 2.64083 2.05455 2.05598 2.05519 2.20783 2.21158 1.86236 1.99418 2.00494 1.95855 1.83342 1.97329 1.87957 1.89729 1.91730 1.92326 1.86977 1.95293 1.90598 1.92438 1.91322 1.89893 1.86638 1.92552 1.99086 1.88248 1.89883 1.90342 1.86012 1.84812 2.13156 2.30346 1.95296 2.13900 2.19121 1.92790 2.11380 2.24147 1.33910 -2.82265 -0.80246 -1.73763 0.38381 2.40399 -3.09285 0.05814 -0.00553 -3.13773 3.09286 -0.05382 0.00570 -3.14098 -1.07169 1.07158 3.13415 2.91178 -1.22814 0.83443 -0.00332 -3.13965 -0.00035 3.13651 -3.12634 -1.00496 1.04088 1.05681 -3.10500 -1.05917 -0.99929 1.12209 -3.11526 -3.12696 0.96000 -1.06241 1.03902 -1.15720 3.10357 -0.99635 3.09061 1.06820 0.00373 -3.13269 3.13462 -0.00180 0.00009 -0.00012 0.00000 -0.00009 0.00002 0.00002 0.00006 -0.00013 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00004 0.00001 0.00019 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00006 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00004 -0.00003 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 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00024 -0.00025 -0.00013 -0.00041 0.00001 -0.00002 0.00003 -0.00027 -0.00001 0.00000 -0.00005 -0.00002 0.00003 0.00005 0.00015 0.00001 0.00044 0.00002 0.00001 0.00000 -0.00012 -0.00015 0.00022 0.00055 0.00057 0.00008 0.00024 -0.00009 0.00001 -0.00026 0.00014 0.00011 0.00009 -0.00015 -0.00008 -0.00007 0.00013 0.00025 -0.00008 0.00028 0.00023 0.00001 -0.00039 -0.00007 -0.00007 -0.00009 0.00027 -0.00019 -0.00020 0.00019 0.00001 -0.00017 0.00029 -0.00012 0.00367 0.00379 0.00377 0.00456 0.00469 0.00466 0.00073 0.00111 -0.00003 0.00035 -0.00061 -0.00072 0.00015 0.00004 0.00291 0.00278 0.00283 0.00165 0.00151 0.00157 -0.00020 -0.00008 0.00018 0.00022 0.00101 0.00101 0.00084 0.00095 0.00096 0.00078 0.00069 0.00070 0.00052 0.00063 0.00042 0.00076 0.00074 0.00053 0.00088 0.00062 0.00041 0.00075 -0.00009 -0.00013 -0.00052 -0.00057 0.00012 -0.00009 0.00008 -0.00012 -0.00001 0.00000 0.00009 -0.00014 -0.00005 0.00002 0.00002 0.00002 0.00001 0.00001 0.00004 0.00004 0.00008 -0.00001 -0.00002 0.00001 0.00006 -0.00002 -0.00003 0.00001 -0.00001 0.00014 -0.00011 -0.00010 0.00007 0.00007 0.00000 -0.00005 0.00001 -0.00006 0.00001 -0.00002 0.00000 0.00005 0.00003 -0.00008 -0.00003 0.00009 0.00003 0.00001 -0.00002 -0.00004 0.00011 -0.00008 0.00006 0.00000 -0.00005 0.00012 0.00005 -0.00016 -0.00077 -0.00077 -0.00068 -0.00090 -0.00090 -0.00081 -0.00039 -0.00001 -0.00029 0.00010 0.00008 0.00024 -0.00003 0.00013 0.00047 0.00043 0.00045 0.00027 0.00022 0.00024 0.00034 0.00017 -0.00052 -0.00019 0.00010 0.00007 0.00009 0.00007 0.00004 0.00006 0.00008 0.00005 0.00007 -0.00007 0.00001 0.00000 -0.00004 0.00004 0.00003 -0.00010 -0.00002 -0.00003 0.00051 0.00014 0.00007 -0.00030 0.00036 -0.00034 -0.00005 -0.00053 0.00000 -0.00003 0.00012 -0.00041 -0.00007 0.00002 -0.00003 0.00000 0.00004 0.00006 0.00019 0.00005 0.00052 0.00001 -0.00002 0.00001 -0.00006 -0.00017 0.00019 0.00056 0.00055 0.00022 0.00013 -0.00018 0.00009 -0.00019 0.00014 0.00006 0.00010 -0.00021 -0.00007 -0.00009 0.00012 0.00031 -0.00005 0.00020 0.00020 0.00010 -0.00036 -0.00006 -0.00009 -0.00012 0.00039 -0.00027 -0.00014 0.00019 -0.00004 -0.00005 0.00034 -0.00028 0.00290 0.00302 0.00308 0.00366 0.00379 0.00385 0.00034 0.00111 -0.00032 0.00045 -0.00054 -0.00049 0.00011 0.00016 0.00338 0.00320 0.00328 0.00191 0.00173 0.00181 0.00014 0.00009 -0.00034 0.00003 0.00111 0.00108 0.00092 0.00102 0.00099 0.00084 0.00078 0.00075 0.00059 0.00056 0.00042 0.00076 0.00070 0.00057 0.00091 0.00052 0.00038 0.00072 0.00041 0.00001 -0.00046 -0.00086 2.78541 2.64988 2.63491 2.78485 1.93609 1.93422 2.54886 2.65520 2.92004 2.09000 2.09163 2.91638 2.09502 2.08783 2.11617 2.09331 2.64136 2.05455 2.05596 2.05519 2.20777 2.21141 1.86255 1.99474 2.00549 1.95877 1.83355 1.97311 1.87966 1.89709 1.91744 1.92332 1.86987 1.95272 1.90591 1.92429 1.91334 1.89924 1.86634 1.92571 1.99106 1.88258 1.89846 1.90336 1.86003 1.84799 2.13195 2.30319 1.95282 2.13919 2.19117 1.92784 2.11414 2.24119 1.34200 -2.81963 -0.79938 -1.73396 0.38760 2.40785 -3.09251 0.05925 -0.00585 -3.13727 3.09232 -0.05430 0.00581 -3.14082 -1.06830 1.07479 3.13743 2.91369 -1.22640 0.83624 -0.00318 -3.13956 -0.00069 3.13654 -3.12523 -1.00388 1.04180 1.05783 -3.10401 -1.05833 -0.99851 1.12283 -3.11467 -3.12640 0.96043 -1.06164 1.03972 -1.15663 3.10448 -0.99583 3.09100 1.06893 0.00415 -3.13268 3.13416 -0.00267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000034 0.008890 0.002376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.276791e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 4 7 8 6 19 20 8 9 5 10 11 6 12 13 14 15 9 16 17 18 1.4738 1.4024 1.3944 1.474 1.0245 1.0236 1.3487 1.4053 1.5453 1.106 1.1069 1.5433 1.1086 1.1048 1.1197 1.1077 1.3975 1.0872 1.088 1.0876 -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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 7 6 6 19 8 1 1 1 5 5 10 4 4 4 6 6 12 2 2 2 5 5 14 1 1 9 1 1 3 3 3 7 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 7 8 8 19 20 20 9 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 9 16 16 3 17 17 7 18 18 126.4994 126.7141 106.7054 114.2579 114.8746 112.2165 105.0472 113.0613 107.6916 108.7065 109.8533 110.1947 107.1299 111.8945 109.2047 110.2587 109.6192 108.8008 106.9359 110.324 114.068 107.8582 108.7947 109.0581 106.5769 105.8894 122.1295 131.9783 111.8966 122.5556 125.5471 110.4604 121.112 128.427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 7 7 7 8 8 8 4 4 8 8 4 4 7 7 19 19 19 20 20 20 9 9 8 8 1 1 1 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 5 10 11 5 10 11 9 16 9 16 3 17 3 17 5 14 15 5 14 15 1 17 7 18 6 12 13 6 12 13 6 12 13 2 14 15 2 14 15 2 14 15 3 18 3 76.7248 -161.7257 -45.9778 -99.5587 21.9909 137.7387 -177.2071 3.3314 -0.3171 -179.7786 177.2078 -3.0835 0.3264 -179.9648 -61.4032 61.3972 179.5736 166.8325 -70.3671 47.8093 -0.1902 -179.8884 -0.0199 179.709 -179.1259 -57.58 59.6379 60.5505 -177.9035 -60.6857 -57.2551 64.2908 -178.4913 -179.1618 55.004 -60.8714 59.5314 -66.3029 177.8217 -57.0867 177.079 61.2036 0.214 -179.4898 179.6006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.0843 AuxInfo=1/0/N:5,6,9,4,7,8,2,3,1/CRV:3.3,5.3,6.3,8.2/rA:20NNN2CCCC3C3C3HHHHHHHHHHH/rB:;;s1;s4;s2s5;s1;s1s3;s3s7;s4;s4;s5;s5;s6;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.928607 0.000000 2.205101 6.785784 0.000000 1.459058 3.804487 3.607765 0.000000 2.478712 2.450663 4.405554 1.528460 0.000000 3.822006 1.458014 5.847706 2.518804 1.527167 0.000000 1.356643 5.713176 2.266486 2.506325 3.348002 4.697478 0.000000 1.357303 5.709402 1.314451 2.506254 3.347928 4.702784 2.203679 0.000000 2.156619 6.776583 1.372521 3.581402 4.384982 5.831380 1.375090 2.128568 0.000000 2.068636 4.124490 3.890465 1.096268 2.178315 2.783839 3.301159 2.644430 4.169204 0.000000 2.068114 4.128605 4.227953 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15917 0.83105 0.84403 0.61917 1.01465 1.00897 1.09868 0.09478 0.02276 0.35376 1.15941 0.83098 0.84699 0.78973 0.93040 1.14173 0.98793 0.15629 0.42776 0.24336 1.15975 0.83038 0.88918 0.72841 1.04761 1.00155 0.88978 0.17790 0.06849 0.27010 1.17426 0.81426 0.73492 0.63771 0.78237 0.97268 0.90600 0.02516 0.21477 0.12362 1.17426 0.81422 0.72992 0.58684 0.86024 0.94064 0.88104 0.04056 0.19675 0.12591 1.17428 0.81431 0.73224 0.60659 0.84439 0.94568 0.86109 0.07687 0.26496 0.10147 1.17426 0.81432 0.75909 0.41227 0.89128 0.89178 0.86729 0.05386 0.12264 0.23154 1.17427 0.81435 0.77459 0.39526 0.85876 0.90809 0.86577 0.13598 0.10548 0.21449 1.17432 0.81426 0.76237 0.46958 0.93446 0.85171 0.84887 0.16819 0.08532 0.23771 0.51752 0.25865 0.51792 0.26113 0.51696 0.27465 0.51307 0.24392 0.52389 0.28736 0.52090 0.25953 0.51415 0.22327 0.51635 0.22483 0.51883 0.22868 0.51064 0.23814 0.51156 0.22319 4.7295 -2.8907 2.0943 5.9254 -60.9153 -52.1745 -56.4565 -0.5820 2.3836 4.1093 -4.3998 4.3409 0.0589 -0.5820 2.3836 4.1093 50.4116 0.4228 1.0704 -6.8277 -45.7751 11.7580 -5.1797 -1.6414 2.7321 4.9534 -1777.4451 -201.8477 -164.9082 -24.8305 39.3285 2.2820 1.5481 -2.7585 1.8320 -380.6121 -366.7389 -64.9041 56.3894 0.1854 -9.8776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:5,6,9,4,7,8,2,3,1/CRV:3.3,5.3,6.3,8.2/rA:20NNN2CCCC3C3C3HHHHHHHHHHH/rB:;;s1;s4;s2s5;s1;s1s3;s3s7;s4;s4;s5;s5;s6;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.995013 0.000000 2.272894 6.948270 0.000000 1.473785 3.854078 3.692549 0.000000 2.518734 2.476776 4.537344 1.545254 0.000000 3.879668 1.473955 5.993039 2.558922 1.543282 0.000000 1.402437 5.694647 2.302329 2.568600 3.323166 4.721602 0.000000 1.394365 5.904307 1.348738 2.563852 3.504604 4.857848 2.243950 0.000000 2.234478 6.826746 1.405291 3.670897 4.431985 5.911274 1.397468 2.185879 0.000000 2.094252 4.161350 3.977563 1.105973 2.184443 2.810630 3.410017 2.676452 4.294788 0.000000 2.107970 4.158969 4.325478 1.106857 2.189480 2.790099 2.796202 3.342334 4.054434 1.780289 0.000000 2.756617 2.725757 4.657111 2.178041 1.108616 2.181669 3.073785 3.881848 4.242226 3.094903 2.546563 0.000000 2.787072 2.692136 4.391515 2.188759 1.104802 2.168246 3.686060 3.374547 4.526697 2.531064 3.105100 1.778536 0.000000 4.133043 2.184604 6.376118 2.754590 2.179219 1.119729 4.824523 5.281636 6.132575 3.100893 2.519464 2.550640 3.088664 0.000000 4.174158 2.097840 6.194401 2.801226 2.173735 1.107705 5.247119 4.938134 6.339441 2.598064 3.135698 3.091508 2.499468 1.785648 0.000000 2.184196 5.563088 3.370147 2.870100 3.419454 4.657455 1.087219 3.280539 2.273191 3.871859 2.761072 2.903528 4.010075 4.569545 5.351488 0.000000 2.181889 5.973566 2.170022 2.873625 3.757674 4.927610 3.284404 1.087978 3.245330 2.562024 3.753816 4.380958 3.456049 5.458828 4.770556 4.274513 0.000000 3.298829 7.712118 2.176476 4.702487 5.385964 6.868165 2.241628 3.218593 1.087558 5.370108 4.994216 5.054895 5.481743 7.048804 7.363773 2.800931 4.238904 0.000000 5.185578 1.024534 7.097550 4.195042 2.753568 2.112596 5.643695 6.191332 6.794335 4.724516 4.411737 2.572045 3.052191 2.555988 2.991156 5.364239 6.419850 7.582424 0.000000 5.890382 1.023560 7.874418 4.652660 3.395579 2.118826 6.652097 6.772198 7.800917 4.811519 4.878946 3.722050 3.588876 2.616221 2.386471 6.507811 6.748921 8.705890 1.700108 0.000000 5.2174239 0.6572236 0.6352559 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2777 LenP2D= 9998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.00D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -398.747947613429 -398.776262285274 -0.028314671845 -398.894440781028 -0.118178495754 -398.907488664193 -0.013047883165 -398.921149258079 -0.013660593886 -398.921818330831 -0.000669072752 -398.921834840846 -0.000016510015 -398.921841330305 -0.000006489458 -398.921797040593 0.000044289712 -398.921797105659 -0.000000065066 -398.921797118573 -0.000000012915 -398.921797144898 -0.000000026324 -398.921797147890 -0.000000002992 -398.921797148036 -0.000000000146 -398.921797148055 -0.000000000019 -398.921797148061 -0.000000000006 -398.921797148 16 3.977389966384e+02 -1.799614223179e+03 5.672825660355e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21046764. IVT= 57790 IEndB= 57790 NGot= 4160749568 MDV= 4140666823 LenX= 4140666823 LenY= 4140653838 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86073940e+00 -1.13730462e+00 8.23952953e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.040018575 0.004862968 0.019445314 0.010024325 0.003348855 -0.008056921 -0.033747112 0.013032167 -0.012600535 -0.002874293 -0.001248564 -0.001052976 0.001722830 0.002172740 0.004554180 -0.004775184 0.000384967 -0.001011149 -0.003866161 -0.027150233 -0.004130932 0.014064614 0.031688415 0.006745607 -0.029876408 -0.020884409 -0.013454230 0.003824156 0.004305671 0.004076120 0.003790419 -0.004199924 0.004347557 -0.001079639 -0.005624122 -0.003957237 0.001488402 0.004515457 -0.002159674 -0.005773505 -0.010319845 0.013218935 0.000008672 0.005919169 0.004247705 0.000824604 -0.003174658 0.000495442 0.002123068 0.003930167 0.001377956 -0.004645100 -0.002528922 -0.001784312 -0.003162215 -0.004989376 -0.011405233 0.011909951 0.005959478 0.001104384 0.040018575 0.011682398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -398.932695029407 -398.932860400270 -0.000165370862 -398.932860186270 0.000000213999 -398.932861444920 -0.000001258650 -398.932804580682 0.000056864238 -398.932804586301 -0.000000005619 -398.932804692454 -0.000000106153 -398.932804717399 -0.000000024945 -398.932804725114 -0.000000007715 -398.932804725320 -0.000000000205 -398.932804725327 -0.000000000008 -398.932804725324 0.000000000003 -398.932804725 12 3.970128473665e+02 -1.783531863331e+03 5.597900344730e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21045255. IVT= 57790 IEndB= 57790 NGot= 4160749568 MDV= 4140666823 LenX= 4140666823 LenY= 4140653838 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= 6328 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 O O O O O O O O O O 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 -14.055661 -13.979966 -13.977200 -9.954050 -9.941996 -9.934051 -9.925210 -9.907711 -9.906838 -0.930502 -0.812210 -0.803655 -0.709243 -0.670731 -0.622356 -0.550687 -0.535983 -0.514931 -0.480575 -0.456195 -0.430143 -0.408815 -0.395805 -0.390834 -0.373425 -0.362293 -0.350232 -0.333502 -0.324723 -0.306145 -0.232491 -0.204018 -0.200177 -0.182069 -0.013507 0.024157 0.053453 0.072432 0.079834 0.098722 0.107221 0.117619 0.126244 0.129355 0.139996 0.154436 0.166650 0.172290 0.178958 0.194531 0.202610 0.213670 0.224721 0.243674 0.257126 0.262244 0.285553 0.297109 0.304125 0.326074 0.335010 0.347688 0.354307 0.365654 0.369667 0.387140 0.406913 0.411076 0.424813 0.453385 0.466999 0.494025 0.499881 0.536257 0.578239 0.606400 0.616511 0.625348 0.650434 0.662001 0.762641 0.779133 0.816499 0.845999 0.850893 0.863316 0.900890 0.935376 0.950767 0.973054 1.019032 1.028338 1.037441 1.085928 1.116258 1.145040 1.159691 1.200127 1.216832 1.292954 1.391952 1.457030 1.471005 22.401958 22.451892 22.491871 22.576042 22.637972 22.643793 31.441109 31.461953 31.518617 22.045844 22.050104 22.048061 15.958650 15.955970 15.960471 15.956396 15.956068 15.957278 1.810499 1.825947 1.884132 1.638155 1.693696 1.663547 1.388922 1.558636 1.472263 1.263112 1.131452 1.089858 1.227211 1.389715 1.330647 1.463642 1.331073 1.311953 1.355814 1.235339 1.084311 1.669008 1.917413 1.258521 1.622714 1.729423 1.700042 1.180454 1.177450 1.363167 1.057308 1.268889 1.295355 1.353782 1.176383 1.321675 1.372991 1.176610 1.298344 1.462269 1.312746 1.718926 1.528140 1.455074 1.038168 1.292657 1.649566 0.981281 1.073664 1.696492 1.686375 1.742314 1.832193 1.757539 1.482933 1.607544 1.516554 2.149177 2.223584 2.189064 2.750767 2.402975 2.919807 2.377889 2.071605 2.453572 2.470511 2.375810 1.949745 2.152999 1.893675 2.314067 2.756032 2.417592 2.710190 2.915830 2.613904 2.586528 3.287206 3.028320 2.622179 2.916655 2.538371 2.855257 2.817780 2.591652 2.678212 2.783511 2.706222 3.230806 3.171235 3.495589 3.108441 3.541087 57.399933 57.405629 57.407623 57.397173 57.394083 57.377530 80.073786 80.073600 80.070121 3.970128473665D+02 PT820.600S 2017-06-12T13:40:33.000+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 N N N C C C C C C H H H H H H H H H H H -0.047000 -0.514590 -0.063141 -0.385746 -0.350374 -0.421879 -0.218320 -0.247042 -0.346786 0.223832 0.220950 0.208389 0.243004 0.188756 0.219571 0.262586 0.258822 0.252490 0.251226 0.265249 0.00000 -9.93405 -9.92521 -9.90771 -9.90684 -0.93050 -0.81221 -0.80365 -0.70924 -0.67073 -0.62236 -0.55069 -0.53598 -0.51493 -0.48057 -0.45620 -0.43014 -0.40882 -0.39581 -0.39083 -0.37342 -0.36229 -0.35023 -0.33350 -0.32472 -0.30615 -0.23249 -0.20402 -0.20018 -0.18207 -0.01351 0.02416 0.05345 0.07243 0.07983 0.09872 0.10722 0.11762 0.12624 0.12936 0.14000 0.15444 0.16665 0.17229 0.17896 0.19453 0.20261 0.21367 0.22472 0.24367 0.25713 0.26224 0.28555 0.29711 0.30413 0.32607 0.33501 0.34769 0.35431 0.36565 0.36967 0.38714 0.40691 0.41108 0.42481 0.45339 0.46700 0.49403 0.49988 0.53626 0.57824 0.60640 0.61651 0.62535 0.65043 0.66200 0.76264 0.77913 0.81650 0.84600 0.85089 0.86332 0.90089 0.93538 0.95077 0.97305 1.01903 1.02834 1.03744 1.08593 1.11626 1.14504 1.15969 1.20013 1.21683 1.29295 1.39195 1.45703 1.47100 22.40196 22.45189 22.49187 22.57604 22.63797 22.64379 31.44111 31.46195 31.51862 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 O|O|O|O|O|O|O|O|O|O|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 -14.05566 -13.97997 -13.97720 -9.95405 -9.94200 -9.93405 -9.92521 -9.90771 -9.90684 -0.93050 -0.81221 -0.80365 -0.70924 -0.67073 -0.62236 -0.55069 -0.53598 -0.51493 -0.48057 -0.45620 -0.43014 -0.40882 -0.39581 -0.39083 -0.37342 -0.36229 -0.35023 -0.33350 -0.32472 -0.30615 -0.23249 -0.20402 -0.20018 -0.18207 -0.01351 0.02416 0.05345 0.07243 0.07983 0.09872 0.10722 0.11762 0.12624 0.12936 0.14000 0.15444 0.16665 0.17229 0.17896 0.19453 0.20261 0.21367 0.22472 0.24367 0.25713 0.26224 0.28555 0.29711 0.30413 0.32607 0.33501 0.34769 0.35431 0.36565 0.36967 0.38714 0.40691 0.41108 0.42481 0.45339 0.46700 0.49403 0.49988 0.53626 0.57824 0.60640 0.61651 0.62535 0.65043 0.66200 0.76264 0.77913 0.81650 0.84600 0.85089 0.86332 0.90089 0.93538 0.95077 0.97305 1.01903 1.02834 1.03744 1.08593 1.11626 1.14504 1.15969 1.20013 1.21683 1.29295 1.39195 1.45703 1.47100 22.40196 22.45189 22.49187 22.57604 22.63797 22.64379 31.44111 31.46195 31.51862 0.59302 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.09562 0.05208 0.04685 0.03140 0.01825 0.01171 -0.00903 0.00313 0.04207 -0.01367 0.00101 0.00371 -0.00351 0.01036 -0.00196 -0.00643 0.01216 -0.00787 -0.00619 -0.00928 -0.00015 -0.00144 0.01712 -0.00001 0.00153 0.00252 -0.00074 -0.00392 0.01717 -0.04940 0.01283 0.03803 -0.02150 -0.02639 -0.01280 -0.00124 -0.02270 -0.00999 0.02432 -0.00213 -0.01285 0.03678 -0.01281 -0.00713 -0.00597 -0.00251 0.00388 0.00762 0.00517 0.00068 -0.01270 -0.01147 0.01010 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15926 0.83105 0.84009 0.66228 0.99568 0.99121 1.08948 0.11154 0.06265 0.35380 1.15928 0.83124 0.83025 0.76326 0.94751 1.12078 1.01317 0.20109 0.40167 0.30251 1.15987 0.83030 0.89385 0.76489 1.03731 0.97714 0.87754 0.21145 0.09111 0.25923 1.17430 0.81429 0.73321 0.64911 0.77136 0.96638 0.90249 0.02886 0.20049 0.12812 1.17431 0.81423 0.72955 0.59370 0.85077 0.93376 0.87514 0.03334 0.21928 0.12352 1.17435 0.81435 0.73024 0.61462 0.83287 0.93691 0.84783 0.07422 0.23476 0.10648 1.17435 0.81435 0.76008 0.42429 0.88423 0.87525 0.84913 0.05847 0.12212 0.22522 1.17438 0.81439 0.77689 0.40463 0.83303 0.89483 0.85622 0.12838 0.10323 0.21881 1.17439 0.81430 0.76285 0.48781 0.91821 0.83892 0.84280 0.16197 0.08274 0.23850 0.51327 0.27275 0.51286 0.26826 0.51321 0.28177 0.51005 0.25001 0.51405 0.30840 0.51591 0.27687 0.51188 0.23055 0.51280 0.23205 0.51412 0.23616 0.50219 0.23402 0.50258 0.21818 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C H H H H H H H H H H H -0.097050 -0.570767 -0.102684 -0.368609 -0.347601 -0.366625 -0.187484 -0.204792 -0.322477 0.213982 0.218881 0.205027 0.239944 0.177548 0.207219 0.257570 0.255151 0.249725 0.263793 0.279249 0.00000 1.98619518e+00 -9.08674997e-01 7.03262601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0484 -2.3096 1.7875 5.8323 -59.4944 -51.5847 -56.4743 1.9474 1.9424 4.5926 -3.6433 4.2664 -0.6232 1.9474 1.9424 4.5926 69.9068 3.0465 -0.1465 -3.7320 -33.9840 2.0963 -4.7169 -1.2027 1.2224 3.0509 -1787.4857 -204.5116 -178.3794 56.6283 11.0310 18.0183 -4.5598 -0.1408 -10.4035 -381.1922 -373.1868 -64.6043 50.9564 -2.6216 -4.5929 0 -398.9328047 3.726E-9 8.19E-5 -2.7086907,3.1720002,-0.4633095,1.4478377,1.4441193,3.4144862 C01 [X(C6H11N3)] 1.9861952 -0.908675 0.7032626 @ -0.000223290 -0.000096363 -0.000089782 -0.000071000 -0.000014349 0.000129962 -0.000006094 -0.000159983 -0.000047244 0.000128311 0.000019330 0.000042324 0.000004330 -0.000015429 0.000008848 0.000065283 0.000024717 -0.000117776 0.000321808 0.000015636 0.000084529 0.000089529 0.000065984 0.000040195 -0.000235122 0.000238351 -0.000011986 -0.000007827 0.000014789 -0.000005661 -0.000009554 0.000003244 0.000003189 -0.000011647 -0.000011393 -0.000005372 -0.000020090 -0.000000821 -0.000020381 -0.000014788 -0.000026789 0.000041190 -0.000000543 0.000009208 -0.000001797 -0.000042349 -0.000021068 0.000014097 -0.000005851 0.000009947 -0.000016301 0.000017463 -0.000028231 0.000000895 -0.000000200 -0.000016298 -0.000033907 0.000021630 -0.000010482 -0.000015023 114.0843 AuxInfo=1/0/N:5,6,9,4,7,8,2,3,1/CRV:3.3,5.3,6.3,8.2/rA:20NNN2CCCC3C3C3HHHHHHHHHHH/rB:;;s1;s4;s2s5;s1;s1s3;s3s7;s4;s4;s5;s5;s6;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000078736 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.0843 0 1 AuxInfo=1/0/N:5,6,9,4,7,8,2,3,1/CRV:3.3,5.3,6.3,8.2/rA:20NNN2CCCC3C3C3HHHHHHHHHHH/rB:;;s1;s4;s2s5;s1;s1s3;s3s7;s4;s4;s5;s5;s6;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4122.inp" -scrdir="/scratch/" chk=000078736-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 000078736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000294 0.000082 0.023587 0.007811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.626346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 427.7961450460 112 260 112 34 34 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:5,6,9,4,7,8,2,3,1/CRV:3.3,5.3,6.3,8.2/rA:20NNN2CCCC3C3C3HHHHHHHHHHH/rB:;;s1;s4;s2s5;s1;s1s3;s3s7;s4;s4;s5;s5;s6;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.995013 0.000000 2.272894 6.948270 0.000000 1.473785 3.854078 3.692549 0.000000 2.518734 2.476777 4.537343 1.545253 0.000000 3.879669 1.473956 5.993039 2.558922 1.543283 0.000000 1.402438 5.694647 2.302330 2.568600 3.323165 4.721602 0.000000 1.394365 5.904306 1.348738 2.563853 3.504604 4.857848 2.243950 0.000000 2.234478 6.826747 1.405291 3.670898 4.431985 5.911274 1.397468 2.185879 0.000000 2.094252 4.161351 3.977562 1.105974 2.184444 2.810631 3.410017 2.676451 4.294789 0.000000 2.107970 4.158970 4.325477 1.106856 2.189480 2.790100 2.796202 3.342334 4.054434 1.780289 0.000000 2.756617 2.725757 4.657111 2.178040 1.108616 2.181670 3.073785 3.881848 4.242226 3.094904 2.546564 0.000000 2.787072 2.692136 4.391515 2.188759 1.104802 2.168247 3.686059 3.374547 4.526697 2.531065 3.105100 1.778536 0.000000 4.133043 2.184604 6.376118 2.754590 2.179220 1.119729 4.824523 5.281636 6.132576 3.100893 2.519464 2.550641 3.088665 0.000000 4.174158 2.097840 6.194401 2.801226 2.173735 1.107704 5.247119 4.938134 6.339442 2.598064 3.135698 3.091508 2.499469 1.785648 0.000000 2.184196 5.563088 3.370148 2.870100 3.419454 4.657455 1.087219 3.280539 2.273192 3.871859 2.761071 2.903528 4.010075 4.569545 5.351488 0.000000 2.181889 5.973567 2.170022 2.873626 3.757675 4.927611 3.284405 1.087978 3.245331 2.562024 3.753816 4.380958 3.456049 5.458829 4.770556 4.274514 0.000000 3.298829 7.712118 2.176476 4.702487 5.385964 6.868165 2.241628 3.218593 1.087558 5.370108 4.994216 5.054895 5.481743 7.048805 7.363773 2.800932 4.238905 0.000000 5.185578 1.024534 7.097550 4.195042 2.753568 2.112596 5.643694 6.191332 6.794335 4.724517 4.411737 2.572044 3.052191 2.555988 2.991156 5.364238 6.419851 7.582423 0.000000 5.890383 1.023560 7.874418 4.652660 3.395580 2.118826 6.652097 6.772198 7.800918 4.811520 4.878947 3.722051 3.588876 2.616222 2.386471 6.507811 6.748922 8.705891 1.700108 0.000000 C6H11N3 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 0 114.0843 AuxInfo=1/0/N:5,6,9,4,7,8,2,3,1/CRV:3.3,5.3,6.3,8.2/rA:20NNN2CCCC3C3C3HHHHHHHHHHH/rB:;;s1;s4;s2s5;s1;s1s3;s3s7;s4;s4;s5;s5;s6;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 5.2174224 0.6572236 0.6352559 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= 2926 NPrTT= 14757 LenC2= 2777 LenP2D= 9998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.00D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -398.770343865698 -398.785857070276 -0.015513204578 -398.898715868247 -0.112858797970 -398.911484035389 -0.012768167142 -398.932019631979 -0.020535596590 -398.932830586401 -0.000810954423 -398.932866623165 -0.000036036764 -398.932878478664 -0.000011855499 -398.932821450055 0.000057028609 -398.932821462345 -0.000000012290 -398.932821521701 -0.000000059356 -398.932821536582 -0.000000014882 -398.932821541942 -0.000000005359 -398.932821542307 -0.000000000365 -398.932821542312 -0.000000000006 -398.932821542309 0.000000000003 -398.932821542 16 3.970128128810e+02 -1.783531838754e+03 5.597900592847e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21045219. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21041105. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.21D-15 1.59D-09 XBig12= 1.17D+02 6.00D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.21D-15 1.59D-09 XBig12= 5.08D+01 1.54D+00. 60 vectors produced by pass 2 Test12= 4.21D-15 1.59D-09 XBig12= 2.70D-01 5.64D-02. 60 vectors produced by pass 3 Test12= 4.21D-15 1.59D-09 XBig12= 1.08D-04 1.02D-03. 31 vectors produced by pass 4 Test12= 4.21D-15 1.59D-09 XBig12= 8.67D-09 1.52D-05. 3 vectors produced by pass 5 Test12= 4.21D-15 1.59D-09 XBig12= 2.00D-13 6.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.841 3.906 78.612 -7.896 2.493 58.673 156.703 5.249 146.515 -23.848 10.766 96.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT447.900S 2017-06-12T13:42:54.000+02:00 -14.05566 -13.97997 -13.97719 -9.95405 -9.94199 -9.93405 -9.92521 -9.90770 -9.90684 -0.93050 -0.81221 -0.80365 -0.70924 -0.67073 -0.62236 -0.55069 -0.53598 -0.51493 -0.48057 -0.45620 -0.43014 -0.40881 -0.39580 -0.39083 -0.37342 -0.36229 -0.35023 -0.33350 -0.32472 -0.30615 -0.23249 -0.20401 -0.20018 -0.18207 -0.01351 0.02416 0.05345 0.07243 0.07984 0.09872 0.10723 0.11762 0.12625 0.12934 0.13999 0.15444 0.16665 0.17229 0.17896 0.19453 0.20261 0.21367 0.22471 0.24371 0.25712 0.26225 0.28557 0.29710 0.30414 0.32610 0.33500 0.34774 0.35437 0.36565 0.36966 0.38716 0.40696 0.41110 0.42481 0.45339 0.46700 0.49403 0.49988 0.53626 0.57824 0.60639 0.61653 0.62535 0.65044 0.66201 0.76266 0.77911 0.81650 0.84598 0.85088 0.86330 0.90089 0.93537 0.95076 0.97305 1.01902 1.02834 1.03742 1.08595 1.11626 1.14504 1.15969 1.20013 1.21683 1.29294 1.39196 1.45704 1.47101 22.40196 22.45189 22.49187 22.57603 22.63797 22.64378 31.44111 31.46195 31.51862 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 N N N C C C C C C H H H H H H H H H H H -0.097115 -0.570745 -0.102735 -0.368600 -0.347728 -0.366644 -0.187516 -0.204717 -0.322404 0.213980 0.218894 0.205083 0.239968 0.177540 0.207232 0.257606 0.255143 0.249711 0.263795 0.279251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N C C C C C C -0.097115 -0.027699 -0.102735 0.064274 0.097324 0.018127 0.070090 0.050427 -0.072693 0.00000 -1.99973489e+00 4.94492128e-01 1.01077658e+00 1.02841316e+02 3.90634134e+00 7.86121592e+01 -7.89639034e+00 2.49274833e+00 5.86729621e+01 -12.0889 -6.8324 -1.4290 -0.0008 -0.0008 -0.0006 28.1359 63.2638 81.3326 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 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 27.7798 63.1878 81.3264 114.4098 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