Gaussian 09 GINC-KIMIK2064 CBGUSER 000283161 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.0938 0 1 AuxInfo=1/0/N:11,7,12,6,8,10,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2NN2C3CC3C3C3CC3HHHHHHH/rB:;;;;s1s3;s6;s3;s1s5s8;s2s4s8;s7;s4s5;s7;s7;s11;s11;s11;s4;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11943.inp" -scrdir="/scratch/" chk=000283161.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 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 (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 2 3 3 4 4 4 5 5 6 7 7 7 8 8 11 11 11 12 6 9 10 6 8 10 12 18 9 12 7 11 13 14 9 10 15 16 17 19 1.4616 1.3688 1.2038 1.3162 1.4078 1.4756 1.397 1.0259 1.3825 1.3344 1.4781 1.5265 1.1149 1.1159 1.4154 1.4427 1.0996 1.0968 1.0976 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 12 9 1 1 3 6 6 6 11 11 13 3 3 9 1 1 5 2 2 4 7 7 7 15 15 16 4 4 5 1 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 9 8 12 18 18 12 3 7 7 11 13 14 13 14 14 9 10 10 5 8 8 4 8 8 15 16 17 16 17 17 5 19 19 103.4593 105.9743 124.2481 116.0696 119.6823 113.7498 112.7773 113.1206 134.102 111.1809 109.74 109.1612 110.3527 110.1782 106.0938 108.6041 130.4301 120.9657 124.2609 109.1848 126.5542 116.0177 133.9077 110.0747 111.4686 111.0231 111.7792 107.4802 107.3052 107.5651 124.4075 117.868 117.7245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 8 8 6 6 12 12 18 18 10 10 18 18 12 12 9 9 1 1 1 3 3 3 6 6 6 13 13 13 14 14 14 3 3 10 10 3 3 9 9 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 9 9 6 6 8 8 10 10 10 10 12 12 12 12 9 9 12 12 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 3 7 5 8 1 7 9 10 2 8 2 8 5 19 5 19 1 8 4 19 11 13 14 11 13 14 15 16 17 15 16 17 15 16 17 1 5 1 5 2 4 2 4 -0.1027 179.8314 179.9105 0.0293 0.13 -179.7856 -0.1071 179.9756 -179.9789 0.0079 0.0283 -179.9848 0.0156 -179.9886 -179.9918 0.0039 -179.9259 -0.0656 0.0106 -179.9852 -106.4039 15.9625 131.8421 73.5115 -164.1221 -48.2426 -58.4568 -178.2541 61.6321 179.5319 59.7346 -60.3792 62.703 -57.0943 -177.2081 0.0451 -179.8327 179.9717 0.0939 -0.1642 179.8522 179.9272 -0.0564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3494 LenP2D= 12456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.46D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00415 0.01097 0.01286 0.01650 0.01709 0.01783 0.01980 0.02085 0.03279 0.04153 0.04283 0.04530 0.05525 0.05629 0.05692 0.09356 0.10865 0.13122 0.15114 0.15946 0.16038 0.16100 0.16466 0.19007 0.21953 0.22570 0.24386 0.25114 0.26006 0.27033 0.28760 0.29919 0.31675 0.32052 0.32293 0.33230 0.33772 0.34018 0.34032 0.35724 0.37830 0.38631 0.43483 0.44157 0.44736 0.46800 0.48884 0.56156 0.59315 0.87557 RFO step: Lambda=-2.86124418D-08. 1 2 0.00030900 0.00000007 0.00000004 0.00000002 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 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 2.73524 2.64661 2.37402 2.50722 2.66715 2.76251 2.61445 1.93903 2.58617 2.52295 2.81838 2.93365 2.09115 2.08413 2.65998 2.74864 2.08590 2.08587 2.08494 2.06669 1.80975 1.83517 2.20339 1.99181 2.08799 1.95729 1.97822 2.03482 2.27002 1.96916 1.90574 1.86648 1.90899 1.93111 1.87989 1.91967 2.27498 2.08853 2.14899 1.88196 2.25223 2.09726 2.28609 1.89983 1.93535 1.91816 1.93632 1.88912 1.89219 1.89143 2.16510 2.04346 2.07463 0.00085 3.12740 3.13959 0.00030 -0.00161 -3.12563 0.00176 -3.13862 3.14065 -0.00097 -0.00011 3.14145 0.00091 -3.14135 -3.14155 -0.00063 -3.13908 -0.00032 -0.00019 -3.14110 -1.11755 1.00907 3.03851 2.00600 -2.15057 -0.12113 -1.05924 3.13597 1.04451 3.09917 1.01119 -1.08027 1.03102 -1.05696 3.13477 -0.00128 -3.14039 3.13925 0.00015 -0.00088 3.14074 -3.14117 0.00046 0.00003 -0.00004 0.00004 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00006 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00002 -0.00003 0.00005 0.00008 -0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00009 -0.00007 -0.00002 0.00002 0.00002 0.00007 -0.00004 -0.00002 -0.00005 0.00000 -0.00004 0.00004 0.00004 -0.00010 -0.00013 -0.00005 -0.00001 0.00015 -0.00003 0.00001 0.00003 0.00005 -0.00002 0.00000 0.00003 0.00000 0.00008 0.00005 0.00007 -0.00003 -0.00004 -0.00001 -0.00001 0.00005 0.00001 -0.00017 -0.00011 -0.00016 0.00005 0.00008 0.00009 0.00002 0.00004 0.00005 0.00004 0.00006 0.00007 0.00005 0.00014 0.00002 0.00011 -0.00012 -0.00014 -0.00008 -0.00010 0.00024 -0.00012 0.00006 -0.00006 -0.00004 -0.00011 0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00010 0.00001 0.00002 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00002 0.00007 -0.00005 0.00003 -0.00007 -0.00007 0.00015 0.00002 -0.00003 0.00005 0.00000 0.00002 -0.00005 -0.00002 -0.00002 0.00004 0.00002 0.00006 -0.00009 0.00007 -0.00008 0.00001 0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00008 0.00006 0.00000 0.00035 0.00006 0.00003 -0.00004 -0.00044 0.00005 0.00002 0.00007 0.00009 0.00007 0.00009 -0.00022 0.00012 -0.00022 0.00012 -0.00009 -0.00005 0.00018 -0.00017 0.00033 0.00032 0.00027 0.00075 0.00073 0.00068 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00005 0.00005 0.00006 -0.00005 -0.00009 -0.00003 -0.00006 0.00009 0.00007 0.00006 0.00004 0.00025 -0.00016 0.00007 -0.00006 -0.00007 -0.00014 0.00007 0.00000 0.00005 -0.00008 0.00000 -0.00012 0.00000 0.00002 0.00001 0.00010 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00008 0.00000 0.00009 -0.00009 0.00004 -0.00010 -0.00010 0.00020 0.00010 -0.00006 0.00001 0.00002 -0.00002 -0.00006 -0.00003 -0.00001 0.00004 0.00003 0.00006 -0.00009 0.00016 -0.00015 -0.00001 0.00007 -0.00004 0.00006 -0.00003 -0.00003 -0.00003 0.00002 -0.00011 0.00009 0.00004 0.00025 -0.00007 -0.00002 -0.00004 -0.00029 0.00003 0.00003 0.00010 0.00014 0.00006 0.00009 -0.00019 0.00012 -0.00014 0.00017 -0.00002 -0.00007 0.00014 -0.00018 0.00032 0.00037 0.00027 0.00057 0.00062 0.00053 0.00002 0.00004 0.00007 0.00002 0.00004 0.00006 0.00009 0.00011 0.00014 0.00000 0.00005 0.00000 0.00005 -0.00003 -0.00007 -0.00003 -0.00007 2.73549 2.64645 2.37408 2.50716 2.66708 2.76236 2.61453 1.93903 2.58621 2.52287 2.81838 2.93353 2.09115 2.08415 2.65999 2.74874 2.08592 2.08590 2.08496 2.06668 1.80973 1.83525 2.20339 1.99190 2.08790 1.95733 1.97813 2.03472 2.27022 1.96927 1.90567 1.86649 1.90901 1.93109 1.87983 1.91965 2.27497 2.08857 2.14902 1.88202 2.25214 2.09743 2.28593 1.89983 1.93542 1.91813 1.93638 1.88909 1.89216 1.89139 2.16512 2.04335 2.07472 0.00089 3.12766 3.13952 0.00028 -0.00165 -3.12591 0.00179 -3.13859 3.14075 -0.00083 -0.00006 3.14154 0.00072 -3.14123 3.14149 -0.00046 -3.13910 -0.00039 -0.00005 -3.14128 -1.11722 1.00944 3.03878 2.00658 -2.14994 -0.12061 -1.05922 3.13601 1.04457 3.09918 1.01123 -1.08021 1.03111 -1.05684 3.13490 -0.00128 -3.14034 3.13925 0.00019 -0.00091 3.14067 -3.14119 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.000984 0.000309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.133694e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 4 4 4 5 5 6 7 7 7 8 8 11 11 11 12 6 9 10 6 8 10 12 18 9 12 7 11 13 14 9 10 15 16 17 19 1.4474 1.4005 1.2563 1.3268 1.4114 1.4619 1.3835 1.0261 1.3685 1.3351 1.4914 1.5524 1.1066 1.1029 1.4076 1.4545 1.1038 1.1038 1.1033 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 6 10 10 12 9 1 1 3 6 6 6 11 11 13 3 3 9 1 1 5 2 2 4 7 7 7 15 15 16 4 4 5 1 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 9 8 12 18 18 12 3 7 7 11 13 14 13 14 14 9 10 10 5 8 8 4 8 8 15 16 17 16 17 17 5 19 19 103.6908 105.1476 126.2451 114.1221 119.6328 112.1443 113.3438 116.5866 130.0627 112.8248 109.1906 106.9415 109.3772 110.6446 107.7097 109.9892 130.347 119.6637 123.1279 107.8285 129.0434 120.1644 130.9832 108.8524 110.8874 109.9026 110.9428 108.2387 108.4147 108.3709 124.051 117.0816 118.8673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 6 6 8 8 6 6 12 12 18 18 10 10 18 18 12 12 9 9 1 1 1 3 3 3 6 6 6 13 13 13 14 14 14 3 3 10 10 3 3 9 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 6 6 9 9 6 6 8 8 10 10 10 10 12 12 12 12 9 9 12 12 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 3 7 5 8 1 7 9 10 2 8 2 8 5 19 5 19 1 8 4 19 11 13 14 11 13 14 15 16 17 15 16 17 15 16 17 1 5 1 5 2 4 2 0.0489 179.1871 179.885 0.0172 -0.0921 -179.0852 0.101 -179.8297 179.9461 -0.0556 -0.0065 179.9918 0.0521 -179.9862 180.0023 -0.036 -179.8562 -0.0183 -0.0108 -179.9719 -64.0306 57.8155 174.0935 114.9355 -123.2184 -6.9403 -60.69 179.6778 59.8458 177.5692 57.937 -61.895 59.073 -60.5592 179.6089 -0.0735 -179.9309 179.8658 0.0084 -0.0506 179.9513 -179.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.0938 AuxInfo=1/0/N:11,7,12,6,8,10,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2NN2C3CC3C3C3CC3HHHHHHH/rB:;;;;s1s3;s6;s3;s1s5s8;s2s4s8;s7;s4s5;s7;s7;s11;s11;s11;s4;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.704438 0.000000 2.314752 3.197067 0.000000 4.042787 2.277059 3.772485 0.000000 2.432261 4.173241 3.633498 2.416410 0.000000 1.461569 4.401833 1.316192 4.488226 3.572297 0.000000 2.453069 5.767886 2.573903 5.963900 4.844267 1.478098 0.000000 2.269484 2.437098 1.407794 2.391697 2.499169 2.175804 3.646495 0.000000 1.368838 3.655895 2.292761 2.683003 1.382536 2.222886 3.579348 1.415435 0.000000 3.633145 1.203825 2.587968 1.475603 2.983838 3.592607 5.043742 1.442698 2.487208 0.000000 3.419346 6.326182 3.291261 6.684473 5.682769 2.478999 1.526496 4.404120 4.447388 5.708454 0.000000 3.574139 3.575700 4.134848 1.396991 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-0.00565 0.00122 0.00098 0.00783 0.00446 -0.00036 0.00625 0.00423 -0.01966 -0.06117 -0.00987 -0.13924 -0.02649 0.03824 0.05101 0.05668 -0.01914 0.00196 0.00775 -0.01756 -0.01161 0.00197 0.00380 0.09781 0.06595 0.10082 0.00393 -0.00426 0.01176 0.01266 -0.03838 -0.19050 0.02145 -0.17096 -0.87764 -0.07947 -0.10663 0.05449 0.40229 0.10333 0.10461 0.15272 -0.43786 0.21255 0.28899 1.05966 -0.40833 0.34122 0.23501 0.63612 0.91835 0.53618 1.68932 0.96823 0.42864 0.91294 -0.28537 -0.34826 -0.27419 0.57653 0.99346 0.35656 0.66167 0.43494 -0.52244 0.70442 0.01358 0.49908 0.42062 0.33762 -0.05150 0.85903 0.00532 1.07832 -0.46303 0.54575 -0.47166 -0.15006 0.91679 -1.19007 -1.73835 -0.04830 -0.42510 0.06282 0.17348 -0.25478 0.34328 -0.33626 0.35932 0.00806 0.12932 -0.70188 1.45714 -0.44499 0.19245 0.71442 0.34700 -1.83508 -3.01428 -0.06284 -1.34298 -0.49670 -1.20283 -0.15964 0.00369 0.11819 -0.13051 -0.02128 0.01590 0.02904 0.00956 0.00576 -0.00232 -0.07881 -0.03806 -0.02276 -0.01291 -0.01512 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 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 1.13246 0.85914 0.96694 0.88815 1.03473 1.16485 1.20743 0.18503 0.32357 0.44332 1.13243 0.85923 0.97258 0.83970 1.27548 1.10324 1.03699 0.39681 0.21639 0.35375 1.15980 0.83025 0.89225 0.76178 0.90984 1.13372 0.87343 -0.05374 0.24820 0.26179 1.15930 0.83102 0.83983 0.73227 0.99415 0.97917 1.10612 0.21829 0.06284 0.45878 1.15973 0.83037 0.88782 0.73412 0.90524 1.13307 0.90006 -0.11409 0.27859 0.29071 1.17461 0.81383 0.79951 0.32927 0.93310 0.72293 0.81665 -0.11102 0.10234 0.21409 1.17419 0.81427 0.72324 0.66455 0.84353 0.95442 0.90610 0.10687 0.18092 0.11253 1.17422 0.81408 0.75570 0.39214 0.87892 0.87742 0.88142 -0.03794 0.08221 0.25674 1.17431 0.81404 0.77655 0.28516 0.79917 0.91996 0.84059 -0.06405 0.16191 0.19325 1.17446 0.81391 0.79007 0.19553 0.88817 0.85337 0.78299 0.13485 0.05799 0.15057 1.17422 0.81438 0.72818 0.67643 0.91486 0.93766 0.86829 0.20140 0.23281 0.13258 1.17446 0.81433 0.78087 0.43226 0.93544 0.85011 0.76304 0.14348 0.12806 0.19166 0.50398 0.25073 0.50323 0.25973 0.51046 0.24654 0.51337 0.25506 0.51254 0.25708 0.48550 0.16956 0.50742 0.23975 -0.3046 -2.2777 0.0197 2.2981 -44.6910 -86.6772 -68.4043 6.6676 -1.3947 -2.0307 21.8998 -20.0864 -1.8134 6.6676 -1.3947 -2.0307 -43.7763 -10.8888 -6.5398 7.0960 -20.6807 -0.9463 -1.8430 1.3320 -2.6377 2.8610 -1707.2232 -706.0094 -140.3865 51.8360 -35.3890 27.5180 -41.3841 -6.3770 -31.1348 -470.4452 -375.1192 -123.3524 -16.1523 2.9163 -6.5135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:11,7,12,6,8,10,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2NN2C3CC3C3C3CC3HHHHHHH/rB:;;;;s1s3;s6;s3;s1s5s8;s2s4s8;s7;s4s5;s7;s7;s11;s11;s11;s4;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.736721 0.000000 2.318886 3.194728 0.000000 4.019271 2.358148 3.757193 0.000000 2.435024 4.245011 3.644564 2.401056 0.000000 1.447425 4.414426 1.326762 4.463058 3.566495 0.000000 2.500330 5.750249 2.555739 5.954381 4.887321 1.491423 0.000000 2.269354 2.467924 1.411394 2.372086 2.506213 2.175080 3.649691 0.000000 1.400527 3.683260 2.309035 2.628417 1.368540 2.239664 3.639303 1.407601 0.000000 3.644131 1.256276 2.601118 1.461855 2.996260 3.605140 5.052395 1.454519 2.474571 0.000000 3.100992 6.671455 3.604399 6.698205 5.405654 2.535869 1.552420 4.532990 4.312202 5.921381 0.000000 3.572168 3.650082 4.136865 1.383509 1.335089 4.442235 5.877131 2.762173 2.243390 2.538242 6.479299 0.000000 2.755249 6.382358 3.259651 6.408462 5.125103 2.129293 1.106588 4.207400 3.994927 5.619451 2.185060 6.200005 0.000000 3.399943 5.745302 2.669968 6.369617 5.661085 2.097445 1.102875 3.998816 4.333380 5.269991 2.198552 6.508191 1.784200 0.000000 3.489768 6.404059 3.575983 6.597333 5.566974 2.817504 2.202337 4.493843 4.462826 5.758965 1.103808 6.507641 3.107234 2.546753 0.000000 4.094837 7.648061 4.528807 7.770748 6.448308 3.479050 2.189757 5.559895 5.361542 6.951108 1.103796 7.550693 2.507019 2.541240 1.788688 0.000000 2.820985 6.941721 4.004627 6.585845 4.969641 2.811691 2.202660 4.638359 4.086882 6.036903 1.103304 6.147788 2.548001 3.115905 1.790274 1.789770 0.000000 5.045207 2.516912 4.630092 1.026092 3.309602 5.439383 6.928800 3.298185 3.654156 2.101412 7.679920 2.090642 7.397856 7.282353 7.525118 8.753320 7.587828 0.000000 4.505783 4.476418 5.230142 2.118452 2.094843 5.487876 6.893513 3.854144 3.257532 3.488999 7.427404 1.093647 7.164183 7.568788 7.465065 8.493726 7.001933 2.390144 0.000000 2.0386511 0.6268171 0.4981021 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3489 LenP2D= 12449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.63D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.673479158944 -584.622379505946 0.051099652998 -584.628568804706 -0.006189298761 -584.598616635250 0.029952169456 -584.899044307542 -0.300427672292 -584.904480748327 -0.005436440785 -584.909026054081 -0.004545305754 -584.910076319909 -0.001050265828 -584.910121747386 -0.000045427478 -584.910129178650 -0.000007431264 -584.910089562126 0.000039616525 -584.910087626084 0.000001936042 -584.910089870670 -0.000002244586 -584.910089899422 -0.000000028752 -584.910089913710 -0.000000014288 -584.910089916275 -0.000000002565 -584.910089916322 -0.000000000047 -584.910089916327 -0.000000000005 -584.910089916 18 5.826387690322e+02 -2.705626341302e+03 8.681380510356e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19844104e-01 -8.96134051e-01 7.73524273e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.007434541 -0.001975886 -0.000696518 -0.012646907 0.081904783 0.008696151 0.002311157 0.007962328 0.000662018 0.012896611 -0.026597617 -0.003804323 0.007264474 0.000677802 -0.000630888 -0.003610164 -0.011632763 -0.006055665 0.009027057 0.003046252 -0.015547406 0.010744669 -0.010567518 -0.001606537 -0.033833997 0.003071325 0.004175547 -0.002608693 -0.063737897 -0.005448687 0.007238117 0.004260185 0.010313815 -0.005228299 0.004347078 0.000875997 -0.004754556 0.005522272 0.003292656 -0.002094008 -0.002521364 0.005191017 -0.001419025 0.002881691 -0.000106005 0.004926558 -0.000641525 -0.001480380 -0.001675844 -0.003903731 0.002104676 0.001706289 0.002282933 0.000026246 0.004322022 0.005621651 0.000038286 0.081904783 0.015936348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -584.919021643868 -584.919082127067 -0.000060483199 -584.919081960835 0.000000166232 -584.919058408382 0.000023552453 -584.919057847673 0.000000560709 -584.919058597905 -0.000000750231 -584.919058587263 0.000000010641 -584.919058606721 -0.000000019458 -584.919058606861 -0.000000000140 -584.919058606934 -0.000000000073 -584.919058606931 0.000000000003 -584.919058607 11 5.824007445481e+02 -2.701066101295e+03 8.659878646350e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O 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 -18.854712 -18.757900 -14.084028 -14.039823 -14.029135 -10.035108 -10.019784 -10.017611 -10.013044 -9.966596 -9.930123 -9.902827 -1.056942 -0.978156 -0.935713 -0.878440 -0.856506 -0.755331 -0.711221 -0.640842 -0.633731 -0.589105 -0.546555 -0.541452 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31.514257 41.482885 41.547927 29.115170 29.117307 22.044771 22.045936 22.046041 15.956929 15.953328 15.956688 15.955264 15.952043 15.956834 15.957694 2.353260 2.331339 2.149447 2.228167 2.204264 1.678504 1.619754 1.791023 1.708841 1.701547 1.741900 1.674801 1.729880 1.523534 1.291826 1.463796 1.358895 1.360566 1.408536 2.318720 2.284221 1.539889 1.408529 1.172822 1.114046 1.977932 1.738618 2.016671 2.029677 2.423919 1.797443 1.872285 2.140667 2.109609 1.304572 2.316503 2.331626 1.996319 1.603786 1.079136 2.019570 1.978487 1.561021 1.228950 1.415311 1.035044 1.444924 1.898448 1.332179 1.872417 1.236721 1.791785 1.568162 1.546578 1.479509 1.779525 1.272938 1.368591 1.730806 1.372060 1.898411 1.459073 2.207001 2.466958 2.556556 1.868431 1.881280 1.963943 1.887069 2.882061 2.383186 1.939074 2.254549 3.144660 2.872478 1.969548 2.778526 2.192218 2.136806 2.492694 2.118225 2.115033 2.196566 2.568613 2.603838 2.603123 2.556236 2.717950 2.645270 2.609345 2.622002 2.624990 2.905334 2.633831 3.062613 2.952251 2.787933 2.674696 2.487242 2.577964 2.623529 2.743216 2.589676 3.220783 3.557455 2.860305 3.919810 4.030489 5.225641 5.383417 57.406245 57.407553 57.402639 57.401833 57.401165 57.383938 57.386244 80.075884 80.069947 80.068331 105.844243 105.842673 5.824007445481D+02 PT1460.100S 2018-03-30T13:19:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C H H H H H H H -0.205613 -0.186601 -0.017307 -0.381782 -0.005630 0.204686 -0.480619 -0.074906 0.099122 0.158109 -0.680808 -0.213702 0.245290 0.237033 0.243001 0.231571 0.230381 0.344940 0.252834 0.00000 -10.03511 -10.01978 -10.01761 -10.01304 -9.96660 -9.93012 -9.90283 -1.05694 -0.97816 -0.93571 -0.87844 -0.85651 -0.75533 -0.71122 -0.64084 -0.63373 -0.58910 -0.54656 -0.54145 -0.52627 -0.48764 -0.45530 -0.42929 -0.42114 -0.40755 -0.39887 -0.38871 -0.36674 -0.36229 -0.35020 -0.33552 -0.32270 -0.29878 -0.28617 -0.27657 -0.24272 -0.23157 -0.22285 -0.09757 -0.06826 -0.04036 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 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 1.13247 0.85915 0.96497 0.89748 1.03391 1.15786 1.20823 0.20581 0.31794 0.43949 1.13254 0.85914 0.97725 0.86191 1.27485 1.05660 1.03943 0.41031 0.23759 0.36928 1.15986 0.83018 0.89757 0.76953 0.90054 1.12149 0.87793 -0.06064 0.25367 0.27106 1.15927 0.83105 0.83910 0.72181 1.00204 0.98692 1.10302 0.22044 0.05656 0.44123 1.15973 0.83035 0.88979 0.73483 0.91653 1.12147 0.90182 -0.10670 0.26321 0.28342 1.17462 0.81386 0.79859 0.33731 0.94065 0.72561 0.80050 -0.11085 0.10443 0.21013 1.17421 0.81425 0.72431 0.66174 0.83599 0.95776 0.90201 0.10467 0.18355 0.11338 1.17424 0.81407 0.75680 0.39703 0.88783 0.87598 0.86617 -0.04075 0.08071 0.24609 1.17432 0.81402 0.77625 0.28944 0.78407 0.92124 0.85125 -0.05885 0.15298 0.19489 1.17452 0.81396 0.78690 0.23409 0.88429 0.83761 0.77126 0.15521 0.04635 0.15914 1.17425 0.81441 0.72669 0.68711 0.90839 0.93257 0.86262 0.20080 0.22471 0.13882 1.17442 0.81432 0.78120 0.42308 0.93550 0.85124 0.77597 0.14343 0.12914 0.18753 0.50751 0.25829 0.50753 0.24274 0.50966 0.26014 0.51042 0.26041 0.50921 0.25323 0.48548 0.16556 0.51179 0.23072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C H H H H H H H -0.217294 -0.218908 -0.021190 -0.361455 0.005570 0.205147 -0.471877 -0.058157 0.100381 0.136670 -0.670376 -0.215833 0.234205 0.249730 0.230202 0.229167 0.237562 0.348958 0.257498 0.00000 -1.29152929e-01 -1.06017893e+00 2.87775999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3283 -2.6947 0.7315 2.8114 -45.1637 -86.7192 -68.9317 9.2065 -3.2160 3.0133 21.7745 -19.7810 -1.9935 9.2065 -3.2160 3.0133 -39.4606 -21.2323 -2.0823 9.0412 -25.5190 5.7615 -2.0692 -2.2279 4.0249 -0.9226 -1728.2805 -697.6443 -151.7165 90.7987 -65.4790 58.6352 66.8205 -22.9147 55.2648 -477.2684 -378.9539 -126.2685 16.7208 -18.3149 1.3889 0 -584.9190586 6.655E-9 2.811E-5 16.1888256,-14.7066838,-1.4821418,6.8448116,-2.3910477,2.2403383 C01 [X(C7H7N3O2)] -0.1291529 -1.0601789 0.287776 @ -0.000057813 -0.000014716 0.000011969 0.000014143 0.000050206 -0.000005785 -0.000027169 -0.000026891 0.000007799 0.000025051 0.000054095 -0.000017260 -0.000051555 0.000017927 -0.000007851 0.000021553 0.000051580 -0.000011790 0.000009841 -0.000020251 0.000027467 0.000044789 0.000008632 -0.000003713 0.000065144 -0.000011982 -0.000009997 -0.000079611 -0.000055524 0.000023410 -0.000022943 0.000008062 -0.000035265 0.000050342 -0.000060537 0.000018275 -0.000003646 0.000007217 -0.000003010 0.000005136 0.000002751 -0.000000955 0.000002186 -0.000001734 0.000009679 0.000008977 -0.000001034 -0.000000429 0.000002647 -0.000006755 0.000002940 -0.000002376 -0.000011761 0.000003473 -0.000004696 0.000010714 -0.000008956 158.0938 AuxInfo=1/0/N:11,7,12,6,8,10,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2NN2C3CC3C3C3CC3HHHHHHH/rB:;;;;s1s3;s6;s3;s1s5s8;s2s4s8;s7;s4s5;s7;s7;s11;s11;s11;s4;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000283161 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:11,7,12,6,8,10,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2NN2C3CC3C3C3CC3HHHHHHH/rB:;;;;s1s3;s6;s3;s1s5s8;s2s4s8;s7;s4s5;s7;s7;s11;s11;s11;s4;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12779.inp" -scrdir="/scratch/" chk=000283161-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 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 (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| 0.000084 0.000036 0.016397 0.005668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.522941e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.7584727280 134 316 134 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:11,7,12,6,8,10,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2NN2C3CC3C3C3CC3HHHHHHH/rB:;;;;s1s3;s6;s3;s1s5s8;s2s4s8;s7;s4s5;s7;s7;s11;s11;s11;s4;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.736721 0.000000 2.318885 3.194728 0.000000 4.019272 2.358148 3.757193 0.000000 2.435024 4.245011 3.644563 2.401056 0.000000 1.447425 4.414426 1.326762 4.463058 3.566494 0.000000 2.500330 5.750249 2.555740 5.954381 4.887320 1.491423 0.000000 2.269353 2.467925 1.411394 2.372086 2.506212 2.175079 3.649691 0.000000 1.400527 3.683259 2.309035 2.628417 1.368539 2.239665 3.639304 1.407601 0.000000 3.644131 1.256276 2.601118 1.461855 2.996260 3.605140 5.052395 1.454520 2.474571 0.000000 3.100992 6.671455 3.604399 6.698205 5.405653 2.535869 1.552420 4.532989 4.312202 5.921381 0.000000 3.572168 3.650081 4.136864 1.383509 1.335090 4.442235 5.877131 2.762173 2.243389 2.538242 6.479298 0.000000 2.755249 6.382358 3.259651 6.408462 5.125102 2.129293 1.106589 4.207400 3.994928 5.619451 2.185060 6.200006 0.000000 3.399943 5.745301 2.669968 6.369617 5.661084 2.097445 1.102875 3.998815 4.333380 5.269991 2.198552 6.508191 1.784200 0.000000 3.489768 6.404058 3.575983 6.597333 5.566973 2.817504 2.202336 4.493842 4.462826 5.758965 1.103808 6.507641 3.107234 2.546753 0.000000 4.094837 7.648061 4.528807 7.770748 6.448308 3.479050 2.189757 5.559895 5.361543 6.951108 1.103797 7.550693 2.507019 2.541240 1.788689 0.000000 2.820985 6.941721 4.004628 6.585845 4.969641 2.811691 2.202661 4.638359 4.086883 6.036904 1.103304 6.147788 2.548001 3.115906 1.790274 1.789770 0.000000 5.045206 2.516911 4.630092 1.026092 3.309601 5.439383 6.928799 3.298185 3.654156 2.101411 7.679919 2.090642 7.397856 7.282352 7.525117 8.753320 7.587828 0.000000 4.505783 4.476418 5.230142 2.118452 2.094843 5.487876 6.893513 3.854144 3.257531 3.488999 7.427403 1.093647 7.164182 7.568788 7.465064 8.493725 7.001933 2.390145 0.000000 C7H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:11,7,12,6,8,10,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2NN2C3CC3C3C3CC3HHHHHHH/rB:;;;;s1s3;s6;s3;s1s5s8;s2s4s8;s7;s4s5;s7;s7;s11;s11;s11;s4;s12;/rC:;;;;;;;;;;;;;;;;;;; 2.0386516 0.6268171 0.4981021 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= 3741 NPrTT= 19579 LenC2= 3489 LenP2D= 12449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.63D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.679300148457 -584.623850667090 0.055449481367 -584.638579703578 -0.014729036488 -584.581976116035 0.056603587543 -584.909039422773 -0.327063306738 -584.914135194793 -0.005095772019 -584.918585577675 -0.004450382882 -584.919015171538 -0.000429593863 -584.919043430867 -0.000028259328 -584.919053680272 -0.000010249406 -584.919037357824 0.000016322448 -584.919032993836 0.000004363988 -584.919037706164 -0.000004712328 -584.919037881143 -0.000000174979 -584.919037895583 -0.000000014439 -584.919037899345 -0.000000003762 -584.919037899415 -0.000000000070 -584.919037899440 -0.000000000025 -584.919037899449 -0.000000000009 -584.919037899 19 5.824008039392e+02 -2.701066294125e+03 8.659879795580e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146468. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 3.15D+02 1.16D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 1.30D+02 1.76D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 9.87D-01 1.15D-01. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 7.62D-04 3.86D-03. 46 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 2.35D-07 4.66D-05. 12 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 1.84D-11 6.08D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 1.54D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 288 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.795 0.779 103.302 -5.683 0.316 52.768 270.699 -21.199 256.186 -19.324 5.688 81.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT535.300S 2018-03-30T13:22:09.000+02:00 -18.85471 -18.75790 -14.08403 -14.03982 -14.02914 -10.03511 -10.01977 -10.01761 -10.01305 -9.96659 -9.93013 -9.90283 -1.05694 -0.97816 -0.93571 -0.87844 -0.85650 -0.75533 -0.71122 -0.64084 -0.63373 -0.58910 -0.54655 -0.54145 -0.52627 -0.48764 -0.45530 -0.42929 -0.42114 -0.40755 -0.39887 -0.38871 -0.36674 -0.36229 -0.35020 -0.33553 -0.32270 -0.29878 -0.28617 -0.27657 -0.24272 -0.23157 -0.22285 -0.09757 -0.06825 -0.04036 0.02787 0.05148 0.06767 0.08593 0.08801 0.09701 0.11064 0.12968 0.13510 0.15440 0.16073 0.16840 0.17104 0.17799 0.18367 0.21434 0.22065 0.22199 0.23249 0.25499 0.26523 0.27077 0.27936 0.28034 0.29354 0.30704 0.30939 0.32053 0.33686 0.35471 0.36799 0.38209 0.39519 0.40748 0.42001 0.43213 0.43897 0.46653 0.47962 0.50870 0.52261 0.52920 0.55384 0.58204 0.60471 0.60771 0.65715 0.66340 0.70404 0.72226 0.73994 0.74275 0.76321 0.78896 0.79113 0.84696 0.85735 0.88200 0.89648 0.91226 0.94488 0.99675 1.03052 1.03649 1.06566 1.08109 1.11873 1.14117 1.15197 1.17665 1.28470 1.32710 1.38932 1.44084 1.66643 1.73761 22.33543 22.39609 22.43332 22.51294 22.57424 22.62832 22.63589 31.40001 31.48316 31.51425 41.48288 41.54793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C H H H H H H H -0.217225 -0.218897 -0.021101 -0.361453 0.005536 0.204921 -0.471799 -0.058148 0.100453 0.136629 -0.670364 -0.215884 0.234201 0.249721 0.230200 0.229164 0.237563 0.348967 0.257514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.217225 -0.218897 -0.021101 -0.012486 0.005536 0.204921 0.012123 -0.058148 0.100453 0.136629 0.026564 0.041630 0.00000 -9.30435169e-02 -1.10045153e+00 6.12262822e-02 1.49794661e+02 7.79344713e-01 1.03302175e+02 -5.68320880e+00 3.15856173e-01 5.27676951e+01 -7.1971 -5.6609 -2.0449 0.0006 0.0007 0.0009 38.8944 90.4843 149.3442 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 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 38.8457 90.4821 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