Gaussian 09 GINC-KIMIK2123 CBGUSER 000084352 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.10300000000001 0 1 AuxInfo=1/0/N:7,4,10,8,9,5,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s2;s2;s1;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29328.inp" -scrdir="/scratch/" chk=000084352.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 2 4 13 3 11 12 5 6 7 14 15 8 16 9 17 18 19 20 10 21 10 22 23 1.4639 1.454 1.0201 1.4916 1.098 1.0982 1.3948 1.3948 1.5147 1.0965 1.0967 1.3947 1.0869 1.3949 1.0869 1.0952 1.0953 1.0948 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 4 1 1 1 3 3 11 2 2 5 1 1 1 7 7 14 3 3 8 3 3 9 4 4 4 18 18 19 5 5 10 6 6 10 8 8 9 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 4 13 13 3 11 12 11 12 12 5 6 6 7 14 15 14 15 15 8 16 16 9 17 17 18 19 20 19 20 20 10 21 21 10 22 22 9 23 23 110.6847 109.5626 109.3804 112.3827 109.9771 110.2281 108.9278 109.1639 105.9473 119.9939 120.0077 119.9984 111.4931 110.0864 110.413 108.411 108.677 107.6534 120.0011 120.7466 119.2522 119.9964 120.7305 119.273 111.2503 111.1887 110.2982 108.1748 107.8947 107.9033 120.0082 120.0097 119.9821 120.0063 119.9971 119.9966 119.9896 120.0083 120.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 4 4 4 13 13 13 2 2 2 13 13 13 1 1 11 11 12 12 2 2 6 6 2 2 5 5 1 1 1 14 14 14 15 15 15 3 3 16 16 3 3 17 17 5 5 21 21 6 6 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 11 12 3 11 12 7 14 15 7 14 15 5 6 5 6 5 6 8 16 8 16 9 17 9 17 18 19 20 18 19 20 18 19 20 10 21 10 21 10 22 10 22 9 23 9 23 8 23 8 23 179.5718 58.0402 -58.4158 -59.7245 178.7439 62.2879 179.9992 -59.6422 59.0839 59.1872 179.5459 -61.728 -90.0141 90.0026 32.1145 -147.8687 147.3712 -32.612 -179.9953 0.1108 -0.012 -179.9059 179.9982 -0.1211 0.015 179.8957 -60.7987 59.8444 179.5084 177.8631 -61.4938 58.1702 61.1255 -178.2314 -58.5675 0.0046 -179.9689 179.9 -0.0734 -0.0105 179.9656 -179.8929 0.0832 -0.0001 -179.9869 179.9734 -0.0134 0.003 179.9899 -179.973 0.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 18777 LenC2= 3545 LenP2D= 12454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.00D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00434 0.00552 0.00604 0.01697 0.02119 0.02156 0.02157 0.02157 0.02159 0.02167 0.02205 0.02330 0.02351 0.04502 0.05225 0.05620 0.05683 0.05734 0.06633 0.09072 0.10102 0.11865 0.12822 0.13652 0.15616 0.15749 0.15987 0.16002 0.16011 0.16017 0.16027 0.16277 0.21684 0.21920 0.22009 0.22337 0.23357 0.23927 0.25539 0.31210 0.33589 0.33945 0.34035 0.34060 0.34137 0.34217 0.34318 0.34491 0.35187 0.35203 0.35265 0.35274 0.35335 0.36804 0.37642 0.42374 0.42566 0.44420 0.45699 0.46433 0.46726 0.48512 RFO step: Lambda=-1.74989389D-08. 1 2 0.00107746 0.00000090 0.00000059 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.79318 2.79327 1.94610 2.88254 2.09901 2.11572 2.68053 2.67841 2.90655 2.09479 2.11701 2.66956 2.06972 2.67206 2.07422 2.09216 2.08640 2.08790 2.67406 2.07175 2.67209 2.07142 2.07112 2.00383 1.94677 1.95187 1.95801 1.86589 1.97623 1.90914 1.90270 1.84745 2.10569 2.10319 2.07410 1.93527 1.88210 1.96611 1.91231 1.90875 1.85705 2.10358 2.06579 2.11379 2.10729 2.08626 2.08964 1.94002 1.92563 1.93442 1.88611 1.87940 1.89666 2.09970 2.09088 2.09260 2.09579 2.09218 2.09519 2.08585 2.09923 2.09809 3.05921 0.96642 -1.06124 -0.98061 -3.07341 1.18212 3.12570 -1.06388 0.98004 0.88489 2.97850 -1.26077 -0.64179 2.52185 1.42563 -1.69392 -2.84499 0.31865 -3.11350 0.03569 0.00640 -3.12759 3.10897 -0.03370 -0.01097 3.12955 -1.08518 1.00690 3.10855 3.12253 -1.06858 1.03307 1.09329 -3.09781 -0.99616 0.00132 3.14148 3.13510 -0.00793 0.00781 -3.14095 -3.13270 0.00172 -0.00459 3.14144 3.13844 0.00128 0.00006 3.13722 -3.13435 0.00281 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -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 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 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 0.00000 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 0.00005 0.00004 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00005 0.00005 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00013 -0.00001 -0.00010 -0.00002 0.00002 -0.00003 0.00009 0.00004 -0.00008 0.00006 0.00002 -0.00006 -0.00004 0.00000 0.00003 0.00003 0.00005 -0.00001 0.00007 -0.00006 -0.00001 -0.00004 0.00005 0.00001 -0.00005 0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00028 0.00039 0.00034 0.00015 0.00026 0.00021 0.00088 0.00085 0.00088 0.00107 0.00105 0.00108 0.00034 0.00019 0.00024 0.00008 0.00032 0.00016 -0.00006 -0.00004 0.00009 0.00012 -0.00001 0.00004 -0.00016 -0.00012 -0.00016 -0.00019 -0.00018 -0.00009 -0.00012 -0.00011 -0.00018 -0.00021 -0.00020 0.00007 -0.00005 0.00005 -0.00008 0.00007 0.00011 0.00002 0.00006 -0.00016 -0.00003 -0.00004 0.00009 0.00009 -0.00004 0.00006 -0.00008 0.00004 -0.00004 0.00005 0.00000 0.00003 0.00004 0.00002 -0.00005 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00015 -0.00015 -0.00002 0.00013 0.00010 -0.00006 -0.00006 -0.00008 -0.00004 0.00002 -0.00004 0.00001 0.00010 -0.00005 0.00006 -0.00003 -0.00005 -0.00004 -0.00002 -0.00004 0.00006 0.00001 0.00004 -0.00006 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00039 0.00033 0.00034 0.00010 0.00004 0.00005 0.00073 0.00072 0.00068 0.00109 0.00108 0.00104 -0.00015 0.00020 0.00001 0.00036 -0.00011 0.00024 0.00023 0.00022 -0.00012 -0.00012 -0.00013 -0.00027 0.00022 0.00007 0.00009 0.00009 0.00007 0.00011 0.00010 0.00009 0.00020 0.00019 0.00018 -0.00013 0.00008 -0.00013 0.00009 -0.00007 -0.00015 0.00008 0.00000 0.00029 0.00002 0.00007 -0.00019 -0.00019 0.00008 -0.00011 0.00016 0.00009 0.00000 0.00005 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00014 -0.00028 -0.00003 0.00003 0.00008 -0.00004 -0.00009 0.00001 0.00000 -0.00005 0.00002 0.00003 0.00004 -0.00009 0.00006 0.00000 -0.00003 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00007 -0.00006 0.00067 0.00072 0.00068 0.00025 0.00029 0.00026 0.00161 0.00158 0.00157 0.00216 0.00213 0.00212 0.00020 0.00039 0.00025 0.00045 0.00021 0.00041 0.00017 0.00019 -0.00003 -0.00001 -0.00014 -0.00024 0.00006 -0.00004 -0.00007 -0.00010 -0.00011 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00007 0.00003 -0.00008 0.00001 0.00000 -0.00004 0.00010 0.00006 0.00013 -0.00001 0.00003 -0.00010 -0.00009 0.00004 -0.00005 0.00008 2.79327 2.79327 1.94616 2.88254 2.09901 2.11574 2.68054 2.67837 2.90658 2.09477 2.11699 2.66958 2.06970 2.67205 2.07421 2.09215 2.08639 2.08793 2.67406 2.07175 2.67209 2.07142 2.07111 2.00369 1.94648 1.95183 1.95804 1.86597 1.97620 1.90904 1.90271 1.84745 2.10563 2.10321 2.07413 1.93531 1.88201 1.96617 1.91231 1.90872 1.85706 2.10355 2.06582 2.11379 2.10729 2.08626 2.08963 1.94004 1.92557 1.93445 1.88610 1.87940 1.89667 2.09971 2.09083 2.09264 2.09580 2.09221 2.09515 2.08584 2.09930 2.09803 3.05988 0.96713 -1.06056 -0.98037 -3.07312 1.18238 3.12731 -1.06230 0.98161 0.88705 2.98063 -1.25865 -0.64159 2.52225 1.42588 -1.69347 -2.84478 0.31906 -3.11334 0.03588 0.00638 -3.12760 3.10883 -0.03394 -0.01091 3.12950 -1.08525 1.00680 3.10845 3.12254 -1.06860 1.03305 1.09331 -3.09783 -0.99618 0.00126 3.14151 3.13502 -0.00791 0.00782 -3.14099 -3.13260 0.00178 -0.00447 3.14143 3.13847 0.00118 -0.00003 3.13726 -3.13440 0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.004574 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.300683e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 2 4 13 3 11 12 5 6 7 14 15 8 16 9 17 18 19 20 10 21 10 22 23 1.4781 1.4781 1.0298 1.5254 1.1107 1.1196 1.4185 1.4174 1.5381 1.1085 1.1203 1.4127 1.0952 1.414 1.0976 1.1071 1.1041 1.1049 1.415 1.0963 1.414 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 2 2 4 1 1 1 3 3 11 2 2 5 1 1 1 7 7 14 3 3 8 3 3 9 4 4 4 18 18 19 5 5 10 6 6 10 8 8 9 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 4 13 13 3 11 12 11 12 12 5 6 6 7 14 15 14 15 15 8 16 16 9 17 17 18 19 20 19 20 20 10 21 21 10 22 22 9 23 23 114.8112 111.5415 111.8336 112.1856 106.9077 113.2297 109.3855 109.0164 105.8512 120.6469 120.504 118.8373 110.8828 107.8362 112.6497 109.5674 109.3631 106.4011 120.5263 118.3608 121.1114 120.739 119.5336 119.7273 111.155 110.3307 110.8339 108.0659 107.6814 108.6704 120.304 119.7986 119.8973 120.0801 119.8729 120.0457 119.5105 120.2772 120.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 4 4 4 13 13 13 2 2 2 13 13 13 1 1 11 11 12 12 2 2 6 6 2 2 5 5 1 1 1 14 14 14 15 15 15 3 3 16 16 3 3 17 17 5 5 21 21 6 6 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 2 2 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 11 12 3 11 12 7 14 15 7 14 15 5 6 5 6 5 6 8 16 8 16 9 17 9 17 18 19 20 18 19 20 18 19 20 10 21 10 21 10 22 10 22 9 23 9 23 8 23 8 175.2798 55.3715 -60.8047 -56.1851 -176.0934 67.7303 179.0894 -60.9557 56.1522 50.7006 170.6555 -72.2366 -36.7717 144.4916 81.6823 -97.0544 -163.0061 18.2572 -178.3907 2.0449 0.3668 -179.1977 178.1308 -1.9307 -0.6285 179.31 -62.1761 57.6911 178.107 178.9075 -61.2252 59.1907 62.641 -177.4917 -57.0758 0.0757 179.9935 179.6281 -0.4541 0.4477 -179.963 -179.4907 0.0986 -0.2631 179.9912 179.8192 0.0735 0.0036 179.7495 -179.585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 AuxInfo=1/0/N:7,4,10,8,9,5,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s2;s2;s1;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.463895 0.000000 2.455775 1.491606 0.000000 1.453967 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15940 0.83090 0.84307 0.75523 0.90874 1.13237 1.00382 0.08095 0.31304 0.22192 1.17424 0.81414 0.73000 0.68566 0.86429 0.95719 0.85714 0.05864 0.28933 0.12108 1.17435 0.81390 0.76005 0.35295 0.90339 0.92767 0.77887 -0.13676 -0.22951 0.15935 1.17427 0.81430 0.73513 0.58316 0.81045 0.94761 0.90098 0.02089 0.22905 0.11396 1.17436 0.81401 0.75510 0.53004 0.91368 0.93900 0.77826 0.10276 0.17869 0.22639 1.17436 0.81402 0.75290 0.52779 0.91358 0.93531 0.78614 0.09620 0.17279 0.24249 1.17421 0.81432 0.72698 0.66899 0.90311 0.92916 0.89646 0.18540 0.22694 0.16881 1.17438 0.81411 0.75656 0.50069 0.91269 0.93921 0.77304 0.04209 0.09782 0.22267 1.17438 0.81411 0.75603 0.50135 0.91139 0.93923 0.77465 0.04274 0.09887 0.22200 1.17438 0.81414 0.75581 0.51290 0.92620 0.91973 0.77967 0.15969 -0.03362 0.23373 0.51952 0.26134 0.52171 0.28529 0.51223 0.24352 0.52088 0.26642 0.52311 0.29671 0.52014 0.23773 0.52128 0.24285 0.51545 0.28101 0.51227 0.25235 0.51431 0.27511 0.52096 0.24910 0.52118 0.24965 0.52075 0.24704 0.4618 0.9301 -0.6014 1.2000 -55.4035 -55.8033 -64.1467 1.7766 -3.5837 1.7715 3.0477 2.6478 -5.6955 1.7766 -3.5837 1.7715 -35.4033 -1.8335 -1.3642 -16.0462 0.2496 7.1347 -4.0838 -0.4821 0.0012 3.1602 -2277.6928 -307.1757 -199.4625 -7.9125 -54.7283 -1.8170 0.7407 0.4225 1.1123 -433.1286 -448.8800 -90.4186 5.5700 -5.8500 -0.8236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:7,4,10,8,9,5,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s2;s2;s1;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478087 0.000000 2.492841 1.525377 0.000000 1.478132 2.490630 3.837262 0.000000 2.926351 2.558266 1.418473 4.348106 0.000000 3.733925 2.555486 1.417351 4.986558 2.441382 0.000000 2.484225 3.837370 4.972234 1.538083 5.176547 6.198226 0.000000 4.306005 3.858034 2.458319 5.748073 1.412669 2.819757 6.508882 0.000000 4.894565 3.858838 2.461096 6.248203 2.824410 1.413994 7.351454 2.443972 0.000000 5.129175 4.372249 2.847178 6.572294 2.452619 2.450110 7.489150 1.415049 1.414010 0.000000 2.091285 1.110750 2.164555 2.678097 3.011056 3.119905 4.105214 4.286895 4.365234 4.840381 0.000000 2.177987 1.119589 2.166376 2.821927 3.450990 2.639464 4.231449 4.614656 4.046246 4.857215 1.779491 0.000000 1.029834 2.088807 2.705979 2.092298 3.041213 3.809566 2.654049 4.278100 4.859239 5.055235 2.971096 2.551275 0.000000 2.101771 2.735384 4.109812 1.108517 4.582461 5.280827 2.176365 5.990299 6.542307 6.846164 2.448989 3.176399 2.976764 0.000000 2.171464 2.779134 4.222996 1.120273 5.007894 5.140852 2.182497 6.379600 6.487555 7.021423 3.034588 2.646495 2.575946 1.784689 0.000000 2.603241 2.738858 2.165087 3.903196 1.095247 3.426403 4.512088 2.189546 3.919507 3.451539 3.065029 3.785995 2.802905 4.085708 4.751624 0.000000 4.057771 2.756459 2.178855 5.099876 3.436914 1.097627 6.418650 3.917357 2.177933 3.442530 3.272472 2.387919 4.163254 5.396276 5.019286 4.331247 0.000000 2.777786 4.160741 5.149389 2.195564 5.353958 6.280340 1.107122 6.600818 7.376712 7.519823 4.678158 4.432950 2.518287 3.105570 2.551842 4.774334 6.491007 0.000000 2.728775 4.129966 5.061635 2.182818 4.969273 6.398691 1.104075 6.238506 7.431403 7.367160 4.313430 4.763816 2.940964 2.525732 3.103799 4.125822 6.786347 1.789644 0.000000 3.444656 4.667879 5.927464 2.189805 6.206617 7.118914 1.104871 7.562217 8.330870 8.528710 4.790122 4.942980 3.692637 2.520522 2.509651 5.535499 7.243771 1.785919 1.794640 0.000000 4.958583 4.733271 3.448845 6.361226 2.176435 3.916073 6.937788 1.096325 3.438286 2.179640 5.100259 5.580055 4.902014 6.575929 7.105828 2.523457 5.013667 7.028832 6.508900 7.996370 0.000000 5.847307 4.732517 3.451001 7.148452 3.920537 2.178279 8.298087 3.439280 1.096147 2.180153 5.215946 4.728461 5.782799 7.451048 7.274761 5.015589 2.504246 8.284980 8.445618 9.253012 4.346818 0.000000 6.193820 5.468207 3.943165 7.646851 3.446290 3.444312 8.513443 2.183439 2.181802 1.095987 5.913302 5.932109 6.073964 7.920287 8.107625 4.360529 4.348453 8.510300 8.344034 9.567244 2.514092 2.514342 0.000000 3.8167897 0.5733738 0.5147765 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 18777 LenC2= 3537 LenP2D= 12398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.714487961439 -404.787873330849 -0.073385369411 -404.919412894097 -0.131539563247 -404.921762980689 -0.002350086592 -404.924425449971 -0.002662469282 -404.924534426253 -0.000108976282 -404.924548490132 -0.000014063879 -404.924392451047 0.000156039085 -404.924392632541 -0.000000181494 -404.924392648138 -0.000000015597 -404.924392709553 -0.000000061415 -404.924392714238 -0.000000004685 -404.924392714451 -0.000000000213 -404.924392714469 -0.000000000018 -404.924392714467 0.000000000002 -404.924392714 15 4.034012343865e+02 -1.922845865316e+03 6.232956207776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81666637e-01 3.65916953e-01 -2.36602905e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003379789 -0.012110832 0.003178348 -0.001896852 -0.000455187 -0.006035132 0.010053348 -0.000611253 -0.004149614 0.009985800 -0.002346984 0.003369946 -0.002103513 -0.010050495 0.000917810 -0.001342936 0.008822525 0.000704546 0.005797166 -0.001583144 0.004359537 -0.004668901 -0.010576066 0.001964728 -0.005728266 0.010607284 0.002984627 -0.012617406 0.000677802 0.004328644 0.004596476 -0.005766944 -0.000420047 0.000925401 0.010471426 -0.010658631 -0.003842848 0.004759034 0.009823445 -0.002439158 -0.005150049 -0.004846285 0.005423447 0.009525049 -0.012335193 0.005104676 -0.004042445 -0.001375292 0.004526394 0.005269667 -0.002594471 -0.000118004 0.005810243 0.005007526 -0.001895410 -0.004174366 0.003401446 0.007063293 0.000833523 -0.001718589 -0.003356624 -0.005791848 0.000981477 -0.003504276 0.005834676 0.001088238 -0.006582018 0.000048385 0.002022936 0.012617406 0.005749795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -404.934401881556 -404.934450898433 -0.000049016876 -404.934450988247 -0.000000089814 -404.934430871965 0.000020116281 -404.934430896529 -0.000000024564 -404.934431040648 -0.000000144118 -404.934431081444 -0.000000040797 -404.934431088690 -0.000000007246 -404.934431088788 -0.000000000098 -404.934431088791 -0.000000000003 -404.934431088795 -0.000000000004 -404.934431089 11 4.027237692348e+02 -1.908364887365e+03 6.165222417863e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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= 8001 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 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 -13.976684 -9.921115 -9.917549 -9.907937 -9.901233 -9.899959 -9.899582 -9.899311 -9.893657 -9.883483 -0.820538 -0.767361 -0.693708 -0.666761 -0.656898 -0.592673 -0.546479 -0.535567 -0.517960 -0.455661 -0.426748 -0.413787 -0.401766 -0.388609 -0.381572 -0.365960 -0.355874 -0.348381 -0.324169 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15937 0.83102 0.83468 0.75500 0.90854 1.21008 0.92417 0.10584 0.45524 0.12002 1.17431 0.81420 0.72944 0.67184 0.84636 0.92330 0.87334 0.06086 0.23944 0.14662 1.17442 0.81399 0.75718 0.40613 0.89472 0.88564 0.79466 -0.12287 -0.15521 0.12903 1.17434 0.81434 0.73296 0.60381 0.79288 0.92698 0.90270 0.02894 0.20080 0.14055 1.17439 0.81403 0.75209 0.55898 0.92714 0.89077 0.79284 0.10381 0.17229 0.19839 1.17440 0.81407 0.75143 0.55090 0.91125 0.89746 0.80189 0.08299 0.20715 0.24479 1.17425 0.81435 0.72521 0.68469 0.90098 0.91846 0.88721 0.19585 0.21652 0.17217 1.17442 0.81414 0.75538 0.51924 0.90967 0.89594 0.79648 -0.02009 0.14668 0.23060 1.17442 0.81415 0.75568 0.51651 0.91740 0.89215 0.79242 0.07727 0.09738 0.18468 1.17442 0.81418 0.75531 0.52796 0.92767 0.87858 0.79569 0.13908 0.03180 0.19951 0.51196 0.26541 0.51322 0.29255 0.50479 0.24433 0.51592 0.27324 0.51334 0.30904 0.51200 0.21544 0.51646 0.25319 0.51047 0.28511 0.50884 0.25980 0.50990 0.27807 0.51638 0.26049 0.51645 0.26035 0.51618 0.25791 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 N C C C C C C C C C H H H H H H H H H H H H H -0.303967 -0.479712 0.422316 -0.318298 -0.384754 -0.436308 -0.689701 -0.222465 -0.222061 -0.244205 0.222629 0.194228 0.250880 0.210844 0.177622 0.272558 0.230347 0.204416 0.231357 0.212035 0.223130 0.223200 0.225909 0.00000 3.12417909e-01 3.48910442e-01 -8.17517795e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7941 0.8868 -0.0208 1.1906 -54.6365 -59.1722 -61.5509 0.7612 -1.4229 -2.4087 3.8167 -0.7190 -3.0977 0.7612 -1.4229 -2.4087 -34.4208 -6.2393 0.8005 -14.9958 1.7276 5.5968 -1.7554 -3.0020 0.1064 8.5361 -2333.2295 -303.6839 -224.1913 46.3978 -40.9875 59.2623 51.5921 -6.3662 74.1273 -458.4223 -461.2249 -85.3625 11.8329 -2.4369 26.2649 0 -404.9344311 4.535E-9 1.482E-5 2.8376009,-0.534541,-2.3030599,0.5658967,-1.0579079,-1.7908183 C01 [X(C9H13N1)] 0.3124179 0.3489104 -0.0081752 @ 0.000050016 -0.000035659 0.000001104 -0.000002795 -0.000021189 0.000008586 -0.000022710 0.000042376 -0.000012457 -0.000043757 0.000003820 0.000002938 0.000002389 -0.000030479 0.000014406 0.000034559 -0.000026888 -0.000006870 0.000005704 0.000004869 0.000000897 0.000009422 -0.000002929 -0.000008358 -0.000011315 -0.000017646 0.000000896 -0.000004475 0.000013367 0.000006778 -0.000013856 -0.000003494 -0.000005670 0.000006541 0.000011202 -0.000008462 -0.000020675 0.000031352 0.000002314 -0.000002012 0.000007695 -0.000003315 0.000008252 0.000005097 0.000003972 0.000002887 0.000007395 0.000005774 -0.000006259 -0.000000840 0.000000546 -0.000000514 0.000004080 -0.000001671 0.000001631 0.000004041 0.000001834 0.000006027 0.000004457 -0.000001601 0.000005793 0.000000703 0.000004683 -0.000004274 -0.000003380 -0.000001842 -0.000000579 0.000002050 -0.000004481 122.10300000000001 AuxInfo=1/0/N:7,4,10,8,9,5,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s2;s2;s1;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000084352 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:7,4,10,8,9,5,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s2;s2;s1;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15110.inp" -scrdir="/scratch/" chk=000084352-Freq.chk nprocshared=8 mem=31GB #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 000084352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000183 0.000035 0.040283 0.016165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.999481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 484.1844412642 126 292 126 37 37 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 23 23 23 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 0 122.10300000000001 AuxInfo=1/0/N:7,4,10,8,9,5,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s2;s2;s1;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478088 0.000000 2.492841 1.525377 0.000000 1.478132 2.490630 3.837262 0.000000 2.926350 2.558265 1.418473 4.348106 0.000000 3.733925 2.555486 1.417351 4.986558 2.441382 0.000000 2.484226 3.837370 4.972235 1.538083 5.176546 6.198227 0.000000 4.306004 3.858034 2.458318 5.748073 1.412669 2.819757 6.508882 0.000000 4.894565 3.858838 2.461095 6.248203 2.824409 1.413993 7.351454 2.443972 0.000000 5.129176 4.372249 2.847178 6.572294 2.452619 2.450110 7.489150 1.415050 1.414010 0.000000 2.091284 1.110749 2.164555 2.678096 3.011056 3.119905 4.105214 4.286896 4.365234 4.840382 0.000000 2.177987 1.119589 2.166377 2.821927 3.450989 2.639464 4.231449 4.614656 4.046247 4.857216 1.779491 0.000000 1.029835 2.088808 2.705980 2.092298 3.041213 3.809566 2.654049 4.278100 4.859239 5.055235 2.971096 2.551275 0.000000 2.101770 2.735385 4.109812 1.108517 4.582461 5.280827 2.176364 5.990299 6.542307 6.846165 2.448989 3.176399 2.976764 0.000000 2.171464 2.779134 4.222996 1.120273 5.007893 5.140852 2.182497 6.379600 6.487555 7.021423 3.034587 2.646495 2.575945 1.784689 0.000000 2.603241 2.738858 2.165086 3.903197 1.095247 3.426403 4.512088 2.189546 3.919507 3.451539 3.065029 3.785995 2.802905 4.085708 4.751624 0.000000 4.057770 2.756459 2.178854 5.099876 3.436914 1.097627 6.418650 3.917356 2.177933 3.442530 3.272472 2.387919 4.163254 5.396276 5.019286 4.331247 0.000000 2.777786 4.160741 5.149389 2.195564 5.353958 6.280341 1.107123 6.600818 7.376712 7.519824 4.678157 4.432949 2.518287 3.105569 2.551841 4.774334 6.491007 0.000000 2.728775 4.129967 5.061635 2.182818 4.969273 6.398692 1.104075 6.238506 7.431403 7.367160 4.313430 4.763816 2.940964 2.525732 3.103799 4.125823 6.786347 1.789644 0.000000 3.444657 4.667879 5.927465 2.189805 6.206617 7.118915 1.104871 7.562218 8.330870 8.528710 4.790122 4.942980 3.692637 2.520522 2.509651 5.535499 7.243771 1.785919 1.794640 0.000000 4.958582 4.733271 3.448844 6.361225 2.176435 3.916073 6.937788 1.096325 3.438286 2.179640 5.100259 5.580055 4.902014 6.575929 7.105827 2.523457 5.013667 7.028832 6.508899 7.996370 0.000000 5.847307 4.732517 3.451001 7.148451 3.920537 2.178279 8.298087 3.439280 1.096147 2.180153 5.215946 4.728461 5.782799 7.451048 7.274761 5.015588 2.504246 8.284980 8.445618 9.253012 4.346818 0.000000 6.193820 5.468207 3.943165 7.646852 3.446290 3.444312 8.513443 2.183439 2.181802 1.095987 5.913302 5.932109 6.073964 7.920288 8.107625 4.360529 4.348453 8.510301 8.344035 9.567245 2.514092 2.514341 0.000000 C9H13N 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 0 122.10300000000001 AuxInfo=1/0/N:7,4,10,8,9,5,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s2;s2;s1;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.8167900 0.5733737 0.5147765 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= 18777 LenC2= 3537 LenP2D= 12398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.744617810609 -404.810660001938 -0.066042191328 -404.929583427523 -0.118923425586 -404.931381928135 -0.001798500612 -404.934243031207 -0.002861103072 -404.934411022189 -0.000167990982 -404.934423767853 -0.000012745664 -404.934420981706 0.000002786147 -404.934421013302 -0.000000031596 -404.934421050681 -0.000000037379 -404.934421060296 -0.000000009615 -404.934421063192 -0.000000002896 -404.934421063405 -0.000000000213 -404.934421063414 -0.000000000009 -404.934421063 14 4.027237932959e+02 -1.908364801171e+03 6.165221455471e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104329. IVT= 68200 IEndB= 68200 NGot= 4160749568 MDV= 4128669368 LenX= 4128669368 LenY= 4128653051 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749208 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33077758. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.57D-15 1.39D-09 XBig12= 1.96D+02 8.49D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.57D-15 1.39D-09 XBig12= 5.09D+01 1.69D+00. 69 vectors produced by pass 2 Test12= 4.57D-15 1.39D-09 XBig12= 1.58D-01 6.30D-02. 69 vectors produced by pass 3 Test12= 4.57D-15 1.39D-09 XBig12= 2.10D-05 6.52D-04. 32 vectors produced by pass 4 Test12= 4.57D-15 1.39D-09 XBig12= 6.47D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 4.57D-15 1.39D-09 XBig12= 2.86D-13 4.91D-08. 2 vectors produced by pass 6 Test12= 4.57D-15 1.39D-09 XBig12= 2.10D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.902 -2.183 103.049 7.327 3.062 61.612 216.448 -5.076 201.151 20.446 10.769 98.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT446.500S 2017-06-14T19:23:55.000+02:00 -13.97669 -9.92111 -9.91755 -9.90794 -9.90123 -9.89996 -9.89958 -9.89931 -9.89366 -9.88348 -0.82054 -0.76736 -0.69371 -0.66676 -0.65690 -0.59267 -0.54648 -0.53557 -0.51796 -0.45565 -0.42675 -0.41379 -0.40177 -0.38861 -0.38157 -0.36597 -0.35588 -0.34838 -0.32417 -0.31659 -0.30803 -0.30087 -0.29072 -0.28835 -0.21937 -0.21386 -0.16580 -0.03185 -0.03139 0.07612 0.09471 0.10017 0.10276 0.11688 0.12167 0.13455 0.13853 0.14957 0.16296 0.16879 0.17406 0.17628 0.18635 0.18925 0.19315 0.20196 0.21962 0.23215 0.24227 0.26235 0.27265 0.28199 0.28464 0.29312 0.29833 0.31575 0.32228 0.33621 0.34917 0.35900 0.36561 0.37120 0.37604 0.39339 0.40680 0.41503 0.41773 0.42936 0.44200 0.45628 0.47326 0.49085 0.49597 0.50400 0.58716 0.61238 0.63083 0.63597 0.66712 0.69997 0.71863 0.75915 0.77159 0.85026 0.87418 0.91048 0.91653 0.93661 0.95061 0.98346 0.99458 1.02563 1.03464 1.05748 1.07745 1.09613 1.10855 1.11254 1.14184 1.18094 1.22409 1.25986 1.31114 1.32974 1.47777 1.52811 22.32196 22.52540 22.54904 22.56142 22.61751 22.63677 22.66744 22.68689 22.78248 31.50476 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 N C C C C C C C C C H H H H H H H H H H H H H -0.304014 -0.479684 0.422296 -0.318312 -0.384707 -0.436292 -0.689709 -0.222507 -0.222052 -0.244166 0.222613 0.194225 0.250890 0.210855 0.177624 0.272554 0.230350 0.204416 0.231363 0.212036 0.223141 0.223198 0.225881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.053124 -0.062846 0.422296 0.070167 -0.112153 -0.205942 -0.041894 0.000635 0.001146 -0.018285 0.00000 2.90779431e-01 -3.04857103e-01 -2.04787290e-01 1.36901996e+02 -2.18311716e+00 1.03049192e+02 7.32746563e+00 3.06203536e+00 6.16117159e+01 -13.2058 -8.5360 -0.0009 -0.0007 -0.0006 4.4847 35.4160 72.7420 83.3987 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 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 35.1112 72.7002 83.3598 126.3268 211.7710 246.3946 270.8971 311.3408 405.0856 434.2238 492.5570 585.8218 616.1627 677.4442 706.9462 747.3591 805.5272 811.2190 858.3827 905.3775 913.9933 978.7070 983.4185 989.6860 999.1778 1023.9260 1035.4941 1078.1277 1113.1254 1138.0973 1152.3490 1169.1589 1179.8974 1212.0156 1225.2219 1265.1962 1300.3475 1331.6370 1371.6574 1387.5359 1393.4415 1439.3638 1445.9290 1471.1949 1474.0419 1480.5563 1484.8896 1499.3501 1593.2769 1614.7967 2848.3418 2856.5980 2965.3380 2979.5129 2994.0069 3071.9754 3092.5127 3112.1563 3122.6444 3136.0788 3149.9430 3161.8614 3434.0645 3.1828 1.8081 3.1579 2.6089 2.6219 1.2714 3.0894 3.9397 2.8424 2.7587 2.9973 4.8919 6.2726 1.3903 1.9327 1.5363 3.7758 1.1143 1.2489 1.6825 1.3354 1.4898 1.4668 5.8245 1.3855 2.2315 2.7986 1.5941 1.9601 1.5703 3.0325 1.0623 1.1088 2.3879 1.3622 1.1827 1.3712 1.2861 1.9018 2.0868 1.5922 2.1134 1.1938 1.0576 1.2750 1.2150 1.4409 1.0880 6.1663 6.1432 1.0718 1.0715 1.0856 1.0376 1.0858 1.0981 1.1002 1.0865 1.0866 1.0923 1.0952 1.1010 1.0744 0.0023 0.0056 0.0129 0.0245 0.0693 0.0455 0.1336 0.2250 0.2748 0.3065 0.4284 0.9891 1.4031 0.3759 0.5691 0.5056 1.4435 0.4320 0.5422 0.8126 0.6573 0.8408 0.8358 3.3613 0.8149 1.3784 1.7680 1.0917 1.4309 1.1984 2.3726 0.8555 0.9095 2.0668 1.2048 1.1155 1.3661 1.3436 2.1082 2.3672 1.8215 2.5797 1.4705 1.3487 1.6323 1.5692 1.8719 1.4411 9.2227 9.4380 5.1234 5.1514 5.6245 5.4273 5.7348 6.1055 6.1993 6.2002 6.2426 6.3294 6.4023 6.4852 7.4654 0.2683 2.2380 0.3801 2.5998 3.0011 1.7549 0.9717 0.1101 0.2640 3.7101 9.7390 1.8393 0.7733 87.6723 48.7166 67.0426 3.5719 4.0552 0.0725 1.3793 3.7584 7.5567 6.8443 0.2828 2.5488 15.5524 5.1955 10.7389 5.4548 1.6233 59.6184 0.6621 1.0448 3.4451 6.5948 2.3048 19.6030 9.7331 0.1551 14.6035 10.0912 9.6862 32.9166 22.1552 22.6058 0.3763 5.0719 4.4603 0.6136 7.2756 41.6470 188.3741 28.2430 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