Gaussian 09 GINC-KIMIK2033 CBGUSER 000168705 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:12,13,10,9,8,7,5,6,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24OOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s1;s2;s8;s9;s10;s4;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1147.inp" -scrdir="/scratch/" chk=000168705.chk nprocshared=4 mem=7GB #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 000168705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 12 12 12 13 13 13 6 12 11 13 11 7 17 18 6 9 11 8 8 10 14 10 15 16 19 20 21 22 23 24 1.3629 1.426 1.3705 1.4322 1.2308 1.4103 1.0113 1.0113 1.3948 1.3948 1.4566 1.3948 1.3949 1.3949 1.0877 1.3949 1.0869 1.087 1.0946 1.0946 1.0934 1.0941 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 11 7 7 17 6 6 9 1 1 5 4 4 8 6 6 7 5 5 10 7 7 9 2 2 3 1 1 1 19 19 20 2 2 2 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 17 18 18 9 11 11 5 8 8 8 10 10 7 14 14 10 15 15 9 16 16 3 5 5 19 20 21 20 21 21 22 23 24 23 24 24 117.0031 116.216 120.0413 120.0414 119.9171 120.002 120.8529 119.1451 120.8534 119.1478 119.9987 120.0168 119.9818 120.0014 120.003 119.7156 120.2814 120.0035 121.8401 118.1505 119.9914 120.6803 119.3279 123.5953 111.1161 125.2885 110.9335 110.3579 108.2386 110.0059 108.6052 108.6327 110.2004 108.0955 110.2047 108.7592 110.7608 108.7531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 13 13 11 11 11 17 17 18 18 9 9 11 11 6 6 11 11 6 6 9 9 1 1 5 5 4 4 10 10 4 4 8 8 5 5 15 15 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 6 6 12 12 12 11 11 13 13 13 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 8 19 20 21 3 5 22 23 24 8 10 8 10 1 8 1 8 10 15 10 15 2 3 2 3 7 14 7 14 6 14 6 14 9 16 9 16 7 16 7 16 -90.0018 90.0771 58.2235 -63.9605 177.283 0.0062 -179.9624 -61.3375 179.9295 61.2015 -179.9406 0.0805 -0.0806 179.9405 -179.9299 -0.0094 0.081 -179.9985 0.0006 179.1026 179.9899 -0.9081 149.9539 -30.0141 -30.0353 149.9967 179.9309 0.0003 0.0092 -179.9215 -179.9789 -0.0487 0.0 179.9302 179.9701 0.1784 -0.0088 -179.8005 0.0085 179.8031 -179.1263 0.6683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4725 LenP2D= 16265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00225 0.00468 0.01113 0.01548 0.01560 0.01984 0.02017 0.02114 0.02137 0.02149 0.02158 0.02167 0.02203 0.02311 0.04754 0.06032 0.09565 0.09967 0.10638 0.10811 0.14932 0.15041 0.15874 0.15970 0.15996 0.16003 0.16047 0.16059 0.16101 0.16388 0.16992 0.19261 0.22297 0.23263 0.24314 0.24659 0.25079 0.25724 0.26660 0.31759 0.34084 0.34255 0.34335 0.34417 0.34518 0.34939 0.35117 0.35266 0.35689 0.36405 0.39859 0.41070 0.42518 0.42962 0.43920 0.44794 0.45208 0.45758 0.45766 0.46890 0.47178 0.51429 0.62475 0.73114 0.87755 RFO step: Lambda=-4.30282833D-08. 1 2 3 0.00167246 0.00000361 0.00000000 0.00000347 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.64026 2.78808 2.67353 2.79162 2.38319 2.62675 1.91970 1.91994 2.71889 2.70462 2.78968 2.66918 2.67790 2.70363 2.06926 2.63731 2.06536 2.07108 2.07889 2.09103 2.08220 2.08534 2.07811 2.08529 2.11339 2.00507 2.10736 2.11101 2.06478 2.03926 2.16846 2.06761 2.21724 1.96643 2.09952 2.10961 2.10381 2.06954 2.12234 2.04634 2.11399 2.14531 2.04724 2.09007 2.08808 2.09571 2.09923 2.10342 1.94775 2.23111 1.92297 1.93335 1.82747 1.91432 1.94483 1.91969 1.93098 1.82821 1.92913 1.93991 1.89838 1.93699 -0.66947 2.47400 1.57685 -0.54452 -2.61320 -0.03591 3.06338 -1.02036 -3.11224 1.08350 -3.10694 0.01123 0.04321 -3.12181 3.07667 -0.06693 -0.20171 2.93787 0.05530 -3.12272 -2.95771 0.14745 2.93954 -0.24820 -0.34090 2.75454 -3.11689 -0.00939 0.02644 3.13394 -3.13536 0.04163 0.02920 -3.07699 3.12282 0.00098 -0.04167 3.11968 -0.00130 3.12050 -3.10560 0.01620 0.00001 0.00008 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00009 0.00004 -0.00006 -0.00002 0.00003 -0.00001 -0.00001 -0.00006 0.00006 0.00009 0.00002 -0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00009 -0.00002 0.00004 0.00003 -0.00002 -0.00016 -0.00002 -0.00007 -0.00004 0.00011 0.00000 0.00022 -0.00022 0.00005 -0.00005 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00006 -0.00006 -0.00002 0.00011 -0.00008 -0.00001 -0.00011 0.00013 0.00000 -0.00012 0.00001 0.00000 0.00019 -0.00008 -0.00004 -0.00003 0.00010 -0.00016 0.00005 0.00008 0.00076 0.00059 -0.00123 -0.00115 -0.00099 0.00010 0.00015 -0.00408 -0.00384 -0.00397 0.00010 0.00008 0.00010 0.00008 0.00002 0.00019 0.00001 0.00019 -0.00009 -0.00013 -0.00012 -0.00016 -0.00052 -0.00047 -0.00051 -0.00046 -0.00001 0.00004 -0.00017 -0.00011 0.00000 -0.00006 0.00002 -0.00003 0.00011 0.00004 0.00009 0.00001 -0.00005 0.00002 -0.00001 0.00006 0.00003 0.00015 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00009 0.00008 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00004 -0.00003 0.00001 -0.00011 -0.00002 0.00011 0.00003 0.00000 0.00008 0.00005 -0.00005 -0.00007 -0.00001 -0.00019 -0.00005 0.00069 0.00073 0.00075 0.00006 -0.00003 -0.00067 -0.00066 -0.00072 -0.00003 0.00000 0.00000 0.00004 0.00017 0.00002 0.00033 0.00018 -0.00005 0.00000 -0.00020 -0.00015 -0.00010 -0.00019 0.00007 -0.00002 -0.00008 -0.00006 0.00004 0.00007 -0.00005 -0.00007 -0.00008 -0.00011 0.00002 0.00009 0.00006 0.00013 0.00001 -0.00006 -0.00004 -0.00011 0.00007 0.00025 0.00002 -0.00011 -0.00002 0.00004 -0.00001 -0.00001 -0.00009 0.00005 0.00008 0.00004 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00006 -0.00004 0.00004 0.00002 -0.00002 -0.00007 0.00005 -0.00005 -0.00004 0.00009 0.00001 0.00023 -0.00023 0.00009 -0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00009 -0.00008 -0.00002 -0.00008 0.00009 -0.00003 -0.00011 -0.00010 -0.00002 0.00030 -0.00005 -0.00004 0.00005 0.00016 -0.00021 -0.00001 0.00007 0.00057 0.00054 -0.00053 -0.00042 -0.00025 0.00015 0.00012 -0.00475 -0.00450 -0.00469 0.00007 0.00008 0.00011 0.00011 0.00018 0.00022 0.00034 0.00037 -0.00013 -0.00013 -0.00031 -0.00031 -0.00062 -0.00065 -0.00044 -0.00048 -0.00010 -0.00001 -0.00013 -0.00004 -0.00005 -0.00013 -0.00006 -0.00014 0.00013 0.00013 0.00014 0.00014 -0.00005 -0.00004 -0.00005 -0.00005 2.64032 2.78833 2.67355 2.79152 2.38317 2.62679 1.91970 1.91993 2.71880 2.70467 2.78976 2.66922 2.67786 2.70362 2.06927 2.63733 2.06535 2.07107 2.07885 2.09109 2.08216 2.08538 2.07813 2.08527 2.11332 2.00512 2.10731 2.11097 2.06488 2.03928 2.16869 2.06738 2.21733 1.96636 2.09949 2.10962 2.10381 2.06953 2.12238 2.04629 2.11400 2.14531 2.04728 2.09002 2.08806 2.09580 2.09916 2.10340 1.94768 2.23120 1.92294 1.93323 1.82737 1.91431 1.94513 1.91964 1.93094 1.82826 1.92929 1.93970 1.89836 1.93706 -0.66890 2.47454 1.57632 -0.54494 -2.61345 -0.03575 3.06350 -1.02511 -3.11674 1.07881 -3.10687 0.01131 0.04331 -3.12169 3.07686 -0.06672 -0.20137 2.93824 0.05517 -3.12285 -2.95802 0.14714 2.93893 -0.24885 -0.34134 2.75407 -3.11699 -0.00940 0.02631 3.13390 -3.13541 0.04150 0.02914 -3.07713 3.12295 0.00111 -0.04152 3.11982 -0.00135 3.12046 -3.10565 0.01615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.009322 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.254017e-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 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 12 12 12 13 13 13 6 12 11 13 11 7 17 18 6 9 11 8 8 10 14 10 15 16 19 20 21 22 23 24 1.3972 1.4754 1.4148 1.4773 1.2611 1.39 1.0159 1.016 1.4388 1.4312 1.4762 1.4125 1.4171 1.4307 1.095 1.3956 1.0929 1.096 1.1001 1.1065 1.1019 1.1035 1.0997 1.1035 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 11 7 7 17 6 6 9 1 1 5 4 4 8 6 6 7 5 5 10 7 7 9 2 2 3 1 1 1 19 19 20 2 2 2 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 17 18 18 9 11 11 5 8 8 8 10 10 7 14 14 10 15 15 9 16 16 3 5 5 19 20 21 20 21 21 22 23 24 23 24 24 121.0885 114.882 120.7428 120.952 118.3034 116.841 124.2435 118.4655 127.0385 112.668 120.2934 120.8715 120.5393 118.576 121.6011 117.2467 121.1228 122.9171 117.298 119.7522 119.638 120.0751 120.2772 120.517 111.598 127.8329 110.1781 110.7726 104.7064 109.6827 111.4305 109.9903 110.6372 104.749 110.5311 111.1489 108.769 110.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 6 13 13 11 11 11 17 17 18 18 9 9 11 11 6 6 11 11 6 6 9 9 1 1 5 5 4 4 10 10 4 4 8 8 5 5 15 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 6 6 12 12 12 11 11 13 13 13 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 5 8 19 20 21 3 5 22 23 24 8 10 8 10 1 8 1 8 10 15 10 15 2 3 2 3 7 14 7 14 6 14 6 14 9 16 9 16 7 16 7 -38.3579 141.7499 90.347 -31.1988 -149.7256 -2.0573 175.5188 -58.4625 -178.3181 62.0801 -178.0145 0.6436 2.4756 -178.8664 176.2803 -3.8349 -11.5573 168.3276 3.1685 -178.919 -169.4642 8.4483 168.4234 -14.2207 -19.5323 157.8237 -178.5848 -0.5379 1.5148 179.5617 -179.6431 2.3853 1.673 -176.2986 178.9243 0.0561 -2.3873 178.7445 -0.0746 178.7913 -177.9379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:12,13,10,9,8,7,5,6,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24OOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s1;s2;s8;s9;s10;s4;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.095112 0.000000 2.754660 2.293386 0.000000 4.807543 6.270457 6.454601 0.000000 2.398555 2.331950 2.389071 4.199942 0.000000 1.362946 3.581054 2.944635 3.705121 1.394826 0.000000 3.653522 4.899794 5.065065 1.410266 2.789676 2.415963 0.000000 2.377996 4.701970 4.317848 2.429555 2.415856 1.394782 1.394891 0.000000 3.666898 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3.742006 5.000435 6.463940 6.207671 4.167792 5.555057 2.437746 5.161260 0.000000 2.472503 5.833488 5.131154 2.708755 3.446304 2.147160 2.193456 1.095007 3.893334 3.452957 4.714519 3.795872 7.130696 0.000000 4.681009 2.286630 3.893769 4.602516 2.162797 3.428082 3.435635 3.892128 1.092939 2.157799 2.661375 5.199745 3.640992 4.986062 0.000000 5.325227 4.712636 5.803248 2.697729 3.470416 3.938213 2.195358 3.445544 2.165915 1.095967 4.657931 6.280049 6.112236 4.369372 2.490592 0.000000 5.698222 6.760452 7.244291 1.015864 4.869886 4.564311 2.099472 3.363805 4.045758 2.660665 6.299202 6.916141 8.206633 3.720436 4.763140 2.476055 0.000000 4.866264 7.110134 7.042463 1.015989 4.871414 4.068430 2.101683 2.662508 4.540078 3.375152 6.322815 6.169556 8.535753 2.499694 5.496567 3.710939 1.744402 0.000000 2.122902 4.101502 2.153968 6.734360 3.314242 3.024910 5.491660 4.315814 4.738270 5.652129 2.878235 1.100099 4.578193 4.589876 5.299526 6.710045 7.583346 6.936149 0.000000 2.135222 4.072592 3.055368 6.009612 2.999717 2.662439 4.820137 3.764927 4.216751 4.986326 3.065953 1.106526 4.887908 4.080131 4.837364 5.999194 6.812422 6.246881 1.804054 0.000000 2.053349 5.507037 3.856542 6.537490 4.152922 3.302005 5.514211 4.183423 5.469342 6.045196 4.268488 1.101851 6.203637 4.065993 6.239788 7.122408 7.471838 6.514408 1.819357 1.808892 0.000000 5.630014 2.132878 2.658083 8.077977 4.060801 5.230748 6.739491 6.436449 4.552869 5.897627 2.717714 5.429470 1.103517 7.323059 4.093753 6.473164 8.490633 8.761688 4.711299 5.373787 6.450787 0.000000 6.409522 2.053967 3.759995 8.278589 4.443123 5.797756 6.974906 6.904342 4.564557 5.901426 3.322796 6.126507 1.099687 7.886823 3.811158 6.286773 8.551631 9.074362 5.615235 5.740208 7.175739 1.817340 0.000000 5.453488 2.131533 2.679845 8.334969 4.122649 5.217822 6.955488 6.524197 4.785470 6.177493 2.742705 4.848498 1.103490 7.360478 4.400594 6.827081 8.804088 8.986267 4.195895 4.525669 5.808102 1.794171 1.815494 0.000000 1.2602105 0.5468167 0.3932880 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4695 LenP2D= 16155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.38D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.919434083124 -628.895003911116 0.024430172008 -629.054448986469 -0.159445075353 -629.111320159974 -0.056871173505 -629.164310438168 -0.052990278194 -629.167137504572 -0.002827066404 -629.167412604373 -0.000275099801 -629.167488580207 -0.000075975834 -629.167495828104 -0.000007247897 -629.167518931803 -0.000023103699 -629.167518868120 0.000000063684 -629.167519170152 -0.000000302033 -629.167519226820 -0.000000056668 -629.167519233248 -0.000000006428 -629.167519233858 -0.000000000610 -629.167519233862 -0.000000000004 -629.167519233887 -0.000000000025 -629.167519234 17 6.271011637390e+02 -3.062241126030e+03 1.010772402946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22445827e+00 6.40523927e-01 -1.10176230e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003268440 -0.022521543 0.024236015 -0.006680460 0.022950695 -0.015473486 0.028186340 -0.024121722 0.015762316 0.016015374 -0.001797129 0.000931728 0.016872722 0.010762597 -0.002627084 -0.017724341 0.004887482 -0.001068118 -0.039966645 0.001768557 -0.002117795 -0.000804429 -0.013866501 0.000491772 -0.015822380 0.013075692 -0.001893128 0.010235571 0.019081786 -0.000126565 -0.017943917 -0.000442101 0.000953907 0.004826028 -0.008353379 -0.010134398 0.018667559 0.003476349 -0.000229567 -0.001443578 -0.005498370 0.000462707 0.006234482 0.000406343 -0.000781314 -0.003945016 0.004993485 -0.000247841 -0.003270642 0.002327028 -0.000262504 -0.003851445 -0.001604574 0.000047580 0.005381694 0.004018968 -0.006822020 -0.006994391 -0.001521228 -0.008231920 0.002184349 -0.003284141 0.003985316 0.004914660 -0.003313618 0.005881455 -0.002910744 0.005197260 -0.003641789 0.004570772 -0.006621938 0.000904733 0.039966645 0.010987304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.186686271032 -629.186693869038 -0.000007598007 -629.186693810820 0.000000058219 -629.186693878660 -0.000000067840 -629.186693879395 -0.000000000735 -629.186693879857 -0.000000000462 -629.186693879886 -0.000000000029 -629.186693879886 -0.000000000001 -629.186693880 8 6.262120311312e+02 -3.033253431901e+03 9.968827186364e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790450 -18.779219 -18.742822 -14.019598 -10.014656 -9.969780 -9.961232 -9.940054 -9.929074 -9.912730 -9.907808 -9.901056 -9.896944 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6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13229 0.85944 0.94063 0.90007 1.19373 1.03913 1.20360 0.34608 0.25529 0.41260 1.13240 0.85930 0.94925 0.89777 1.01135 1.15224 1.25027 0.22544 0.35898 0.46318 1.13251 0.85918 0.97112 0.86567 1.22867 1.11252 1.04077 0.37658 0.31604 0.37477 1.15903 0.83141 0.81225 0.75628 0.95619 0.98825 1.21041 0.19656 0.23029 0.55019 1.17423 0.81398 0.74029 0.45825 0.87266 0.90187 0.86910 -0.06047 -0.14625 0.26551 1.17450 0.81386 0.77464 0.34536 0.93909 0.78100 0.78942 -0.03812 -0.01706 0.18356 1.17446 0.81409 0.77290 0.30330 0.83257 0.95147 0.76609 -0.07428 -0.26532 0.17263 1.17425 0.81411 0.73992 0.55538 0.90400 0.91171 0.84263 0.22498 0.12193 0.27574 1.17442 0.81398 0.75614 0.56181 0.93862 0.92838 0.73291 0.03775 0.12223 0.22371 1.17429 0.81416 0.74121 0.54301 0.91218 0.90667 0.82565 0.14284 0.11795 0.27120 1.17461 0.81386 0.79931 0.25813 0.90947 0.78408 0.75406 0.06368 0.09716 0.16331 1.17437 0.81432 0.74984 0.69463 0.84944 0.91555 0.86289 0.14004 0.17754 0.14886 1.17437 0.81433 0.75115 0.66485 0.67928 0.97488 0.97414 0.05977 0.20165 0.20458 0.51004 0.24309 0.51203 0.21743 0.51460 0.26401 0.49479 0.19388 0.49442 0.19289 0.50612 0.21043 0.51235 0.27707 0.51444 0.26135 0.50996 0.25058 0.51373 0.25923 0.51056 0.25401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.282852 -0.300176 -0.277829 -0.690866 0.110832 0.253750 0.552070 -0.564647 -0.289961 -0.449164 0.182329 -0.527478 -0.498996 0.246871 0.270537 0.221386 0.311330 0.312687 0.283452 0.210583 0.224212 0.239456 0.227039 0.235435 0.00000 -1.09701601e+00 7.47339867e-01 -5.43469522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7883 1.8995 -1.3814 3.6457 -50.6264 -70.0576 -79.9588 -0.3882 -4.2946 4.3802 16.2545 -3.1767 -13.0779 -0.3882 -4.2946 4.3802 -60.2719 12.5002 28.2291 -3.4021 39.4422 10.9194 12.4001 -2.0935 -2.8028 6.1896 -1681.1204 -963.5881 -150.2408 41.9110 -12.7125 -27.2743 13.2168 65.6131 -4.2530 -481.3785 -441.8031 -205.9763 -5.0929 13.0011 13.5196 0 -629.1866939 6.292E-9 2.746E-5 12.0848413,-2.3617713,-9.72307,-0.2885848,-3.1929424,3.256576 C01 [X(C9H11N1O3)] -1.097016 0.7473399 -0.5434695 @ -0.000069035 0.000004747 0.000062535 0.000047755 0.000014724 0.000025024 0.000003749 0.000016363 -0.000005037 -0.000037179 -0.000000033 -0.000001205 -0.000060179 -0.000057974 0.000016805 0.000040579 0.000030695 -0.000024491 0.000019243 -0.000020747 0.000005533 -0.000029611 0.000018412 -0.000010565 0.000025821 0.000019000 -0.000000806 -0.000026280 0.000005034 0.000002955 0.000037423 -0.000019305 -0.000012902 0.000093967 -0.000062969 -0.000025483 -0.000085283 -0.000016112 -0.000021386 0.000002115 -0.000009741 0.000000482 -0.000003451 0.000006689 0.000006879 0.000008693 0.000004703 0.000004439 0.000011014 -0.000000615 -0.000000156 0.000010514 -0.000008841 0.000001281 -0.000004518 0.000019320 -0.000005280 -0.000001498 0.000016273 -0.000019404 -0.000014890 0.000014113 -0.000013072 0.000008895 0.000013314 0.000009834 0.000013016 0.000010737 0.000001760 0.000009141 0.000002215 0.000002261 170.10119999999995 AuxInfo=1/0/N:12,13,10,9,8,7,5,6,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24OOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s1;s2;s8;s9;s10;s4;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000168705 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:12,13,10,9,8,7,5,6,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24OOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s1;s2;s8;s9;s10;s4;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2532.inp" -scrdir="/scratch/" chk=000168705-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 000168705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000105 0.000032 0.037094 0.008809 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403554e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.9719881224 152 356 152 48 48 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:12,13,10,9,8,7,5,6,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24OOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s1;s2;s8;s9;s10;s4;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.472686 0.000000 3.080399 2.324659 0.000000 4.776652 6.373206 6.576965 0.000000 2.538472 2.391317 2.460396 4.271065 0.000000 1.397164 3.753333 3.077302 3.739086 1.438776 0.000000 3.672170 5.025253 5.212281 1.390017 2.881180 2.469990 0.000000 2.338424 4.857324 4.449870 2.441660 2.472926 1.412467 1.417083 0.000000 3.779140 2.715085 3.673197 3.715025 1.431222 2.444996 2.443236 2.799320 0.000000 4.230041 4.107880 4.883604 2.449504 2.483345 2.842284 1.430698 2.448376 1.395604 0.000000 3.121681 1.414769 1.261130 5.730469 1.476237 2.576766 4.343282 3.844973 2.498347 3.796990 0.000000 1.475388 4.412965 2.846771 6.035144 3.129566 2.501529 4.871248 3.631760 4.488227 5.206476 3.169538 0.000000 5.474670 1.477263 2.689069 7.817316 3.742005 5.000435 6.463940 6.207671 4.167792 5.555057 2.437746 5.161260 0.000000 2.472504 5.833488 5.131154 2.708754 3.446304 2.147160 2.193456 1.095007 3.893334 3.452957 4.714519 3.795872 7.130696 0.000000 4.681009 2.286629 3.893769 4.602516 2.162797 3.428082 3.435635 3.892128 1.092939 2.157800 2.661374 5.199744 3.640991 4.986062 0.000000 5.325227 4.712636 5.803248 2.697729 3.470416 3.938213 2.195358 3.445544 2.165915 1.095967 4.657931 6.280048 6.112235 4.369372 2.490592 0.000000 5.698222 6.760451 7.244292 1.015864 4.869885 4.564311 2.099472 3.363804 4.045757 2.660664 6.299201 6.916141 8.206632 3.720436 4.763140 2.476055 0.000000 4.866264 7.110134 7.042464 1.015990 4.871413 4.068430 2.101683 2.662507 4.540078 3.375151 6.322814 6.169555 8.535752 2.499693 5.496568 3.710939 1.744403 0.000000 2.122901 4.101503 2.153968 6.734360 3.314242 3.024911 5.491660 4.315814 4.738270 5.652129 2.878235 1.100099 4.578193 4.589876 5.299526 6.710045 7.583346 6.936149 0.000000 2.135221 4.072593 3.055368 6.009612 2.999717 2.662439 4.820137 3.764928 4.216751 4.986326 3.065953 1.106525 4.887908 4.080131 4.837364 5.999195 6.812421 6.246880 1.804054 0.000000 2.053348 5.507037 3.856542 6.537490 4.152922 3.302005 5.514211 4.183423 5.469342 6.045196 4.268489 1.101851 6.203637 4.065993 6.239788 7.122408 7.471837 6.514408 1.819357 1.808891 0.000000 5.630013 2.132878 2.658083 8.077977 4.060801 5.230749 6.739491 6.436450 4.552869 5.897627 2.717714 5.429470 1.103517 7.323059 4.093753 6.473164 8.490632 8.761688 4.711300 5.373787 6.450787 0.000000 6.409522 2.053966 3.759995 8.278588 4.443123 5.797756 6.974906 6.904342 4.564557 5.901427 3.322796 6.126506 1.099687 7.886823 3.811157 6.286773 8.551631 9.074362 5.615234 5.740208 7.175738 1.817339 0.000000 5.453488 2.131534 2.679845 8.334969 4.122649 5.217822 6.955488 6.524197 4.785471 6.177494 2.742705 4.848498 1.103490 7.360479 4.400594 6.827081 8.804088 8.986267 4.195895 4.525670 5.808102 1.794171 1.815494 0.000000 C9H11NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:12,13,10,9,8,7,5,6,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24OOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s1;s2;s8;s9;s10;s4;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2602105 0.5468167 0.3932880 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= 5050 NPrTT= 25957 LenC2= 4695 LenP2D= 16155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.38D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.951195460977 -628.909832399727 0.041363061250 -629.078323288542 -0.168490888815 -629.084667101076 -0.006343812535 -629.179375819810 -0.094708718734 -629.185780943518 -0.006405123708 -629.186516655077 -0.000735711558 -629.186661592168 -0.000144937091 -629.186679044638 -0.000017452470 -629.186696522163 -0.000017477525 -629.186696125335 0.000000396828 -629.186696796852 -0.000000671518 -629.186696824925 -0.000000028073 -629.186696873438 -0.000000048513 -629.186696875595 -0.000000002156 -629.186696875689 -0.000000000095 -629.186696875722 -0.000000000033 -629.186696875726 -0.000000000004 -629.186696876 18 6.262119926096e+02 -3.033253378651e+03 9.968827010436e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408903. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 5.28D+02 1.96D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 1.28D+02 2.08D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 6.66D-01 1.33D-01. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 2.09D-04 2.62D-03. 51 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 2.41D-08 1.92D-05. 4 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 2.21D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 7.92D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 345 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.824 8.591 128.744 0.759 -4.611 60.123 364.260 35.290 256.575 -4.167 -26.830 96.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915.300S Fri Sep 8 15:48:41 2017 -18.79045 -18.77922 -18.74282 -14.01959 -10.01465 -9.96978 -9.96123 -9.94005 -9.92908 -9.91273 -9.90781 -9.90106 -9.89695 -0.98969 -0.95408 -0.91060 -0.85140 -0.76666 -0.69132 -0.68211 -0.64036 -0.62171 -0.56980 -0.54935 -0.50778 -0.48219 -0.48141 -0.45781 -0.42745 -0.41505 -0.40666 -0.39958 -0.39199 -0.38662 -0.36962 -0.36056 -0.35204 -0.34431 -0.33542 -0.32363 -0.29796 -0.28966 -0.26386 -0.24992 -0.23818 -0.21391 -0.19466 -0.18289 -0.06231 -0.03075 0.01846 0.04987 0.05116 0.05856 0.09838 0.10224 0.10630 0.11371 0.12755 0.15424 0.16014 0.17065 0.17357 0.18227 0.18797 0.18983 0.20351 0.20723 0.22702 0.23365 0.23794 0.24272 0.25156 0.26574 0.28002 0.28552 0.29262 0.29993 0.31084 0.32568 0.32786 0.34603 0.35105 0.36023 0.36556 0.38364 0.39633 0.40689 0.41761 0.42489 0.42713 0.43798 0.44602 0.45686 0.47509 0.50002 0.51395 0.52051 0.53869 0.54902 0.60654 0.63533 0.63672 0.65847 0.69122 0.70607 0.73939 0.76313 0.78106 0.78875 0.81346 0.84248 0.85344 0.87112 0.89413 0.90747 0.91016 0.93288 0.95652 0.98608 1.00181 1.02192 1.05607 1.06056 1.07336 1.09423 1.11177 1.12840 1.13846 1.17123 1.20487 1.21800 1.27909 1.32883 1.39693 1.45485 1.67671 1.75101 1.77191 22.26260 22.50208 22.51517 22.53332 22.57561 22.58223 22.68822 22.70848 22.77766 31.48105 41.51883 41.56667 41.57820 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.282868 -0.300179 -0.277855 -0.690911 0.110820 0.253752 0.552125 -0.564739 -0.289891 -0.449151 0.182367 -0.527491 -0.498976 0.246912 0.270523 0.221386 0.311328 0.312686 0.283451 0.210588 0.224215 0.239450 0.227035 0.235425 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.282868 -0.300179 -0.277855 -0.066897 0.110820 0.253752 0.552125 -0.317827 -0.019369 -0.227766 0.182367 0.190764 0.202934 0.00000 -1.08686790e+00 -7.08653272e-01 6.11423317e-01 1.86824061e+02 8.59092536e+00 1.28743959e+02 7.59104926e-01 -4.61123771e+00 6.01230285e+01 -9.2044 -5.6010 0.0009 0.0011 0.0011 5.6025 49.6532 72.6629 102.0651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.6308 72.6515 102.0528 104.6608 124.7785 147.5186 161.7462 215.5316 253.3074 278.5477 296.2529 328.4826 347.0675 404.5016 412.0598 419.6074 461.3572 471.1988 584.2283 598.5419 644.4803 678.4270 713.7672 746.2816 757.1551 814.3826 865.8475 889.7574 919.2555 968.0042 994.7832 1030.2110 1056.8633 1111.0697 1112.0834 1130.8804 1142.5208 1156.9394 1193.0723 1241.3006 1254.2867 1333.3304 1388.0537 1418.9183 1428.8112 1446.7954 1449.5321 1455.5242 1466.2814 1479.8140 1505.4659 1552.4028 1611.6992 1635.9743 1646.8362 2980.6466 2998.1181 3091.8592 3096.7360 3123.4639 3134.0216 3138.9133 3151.8746 3179.4633 3563.0239 3703.5877 4.2350 3.6330 1.3413 2.3051 1.3159 3.0190 4.2193 3.5892 3.6157 5.4775 4.9522 3.9453 3.5595 1.1562 3.3637 1.3372 3.0146 4.8050 5.2597 5.9998 4.8293 3.6689 6.4221 5.1778 3.5946 1.6189 1.8178 5.6367 7.7506 1.3480 2.7573 3.7573 1.9108 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