Gaussian 09 GINC-KIMIK2029 CBGUSER 000226111 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.09989999999993 0 1 AuxInfo=1/0/N:12,13,9,10,11,14,8,5,6,7,4,1,2,3/E:(1,2)(4,5)(9,10)(12,13)/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:26O1O1O1NNNNCCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;s5;s4s8;s1s6s8;s2s7s8;s4;s4;s3s6s7;s9;s9;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16605.inp" -scrdir="/scratch/" chk=000226111.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226111 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 13 10 11 14 9 12 13 8 17 18 10 14 19 11 14 20 9 10 11 15 16 21 22 23 24 25 26 1.2659 1.2618 1.2579 1.4774 1.4786 1.4784 1.4709 1.0219 1.0236 1.4074 1.4077 1.0256 1.4017 1.4038 1.0257 1.5714 1.542 1.553 1.1063 1.1067 1.103 1.1176 1.1051 1.1031 1.1052 1.1177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 12 8 8 17 10 10 14 11 11 14 5 5 5 9 9 10 4 4 4 8 8 15 1 1 6 2 2 7 4 4 4 21 21 22 4 4 4 24 24 25 3 3 6 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 13 13 17 18 18 14 19 19 14 20 20 9 10 11 10 11 11 8 15 16 15 16 16 6 8 8 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 7 7 114.5009 114.7387 112.759 117.092 113.4773 114.5723 128.4047 116.5018 115.0896 126.6769 117.4989 115.677 108.8592 108.7215 110.0521 107.9014 106.5064 114.6366 111.7622 112.813 110.8887 106.3673 106.5807 108.1067 120.1091 122.9018 116.9818 120.4856 120.9534 118.503 110.2895 112.9804 109.5804 107.8715 108.0691 107.9004 109.9183 109.4807 113.0658 108.0269 108.3586 107.8476 122.4752 122.9599 114.5587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 17 17 17 18 18 18 14 14 19 19 10 10 19 19 14 14 20 20 11 11 20 20 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 5 5 9 9 10 10 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 15 16 8 15 16 21 22 23 21 22 23 24 25 26 24 25 26 9 10 11 9 10 11 1 8 1 8 3 7 3 7 2 8 2 8 3 6 3 6 4 15 16 4 15 16 4 15 16 1 6 1 6 1 6 2 7 2 7 2 7 -110.027 9.7803 131.2071 117.2786 -122.9141 -1.4873 49.0007 -71.8077 167.8482 -177.3759 61.8157 -58.5284 -50.9743 -169.4849 70.2516 175.5168 57.0063 -63.2572 -153.3172 -36.0123 90.3047 69.6759 -173.0192 -46.7023 179.5487 -1.4051 -1.2037 177.8425 -179.9565 -0.8378 0.787 179.9057 176.5067 -6.2372 1.1311 178.3871 -175.9401 4.946 -0.4913 -179.6052 -174.6792 61.7919 -53.3849 67.4959 -56.0329 -171.2098 -56.0511 -179.5799 65.2432 -57.2293 123.7534 60.6842 -118.3331 179.1489 0.1316 57.6181 -119.6246 -60.2253 122.532 -179.4739 3.2834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5573 LenP2D= 19276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.59D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00322 0.00443 0.00584 0.00655 0.01081 0.01136 0.01409 0.01598 0.01657 0.01679 0.01993 0.02822 0.03037 0.03492 0.04028 0.05410 0.05624 0.06678 0.07008 0.07024 0.07338 0.07350 0.08375 0.09334 0.13433 0.14784 0.15655 0.15778 0.15970 0.15995 0.16003 0.16010 0.16022 0.16059 0.16164 0.16552 0.17241 0.19846 0.20778 0.21454 0.22939 0.23941 0.24419 0.24860 0.25108 0.25567 0.27436 0.29590 0.31791 0.31809 0.32985 0.33070 0.33118 0.33302 0.33339 0.33554 0.33800 0.34794 0.34807 0.37810 0.41945 0.42292 0.43433 0.43464 0.43655 0.44004 0.45659 0.46386 0.79074 0.80606 0.83548 RFO step: Lambda=-1.38284850D-07. 1 2 3 0.00170868 0.00000288 0.00000000 0.00000261 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.38517 2.38533 2.37421 2.72896 2.78262 2.78284 2.72433 1.92952 1.92947 2.64812 2.66608 1.93656 2.64881 2.66554 1.93654 3.14292 2.88005 2.87918 2.08864 2.08873 2.08498 2.10658 2.08884 2.08484 2.08900 2.10650 2.05527 2.05564 2.00392 2.01371 2.01381 2.06077 2.19804 2.06418 2.02047 2.19795 2.06361 2.02109 1.87112 1.95888 1.95904 1.84668 1.84700 1.97080 2.05741 1.96634 1.96663 1.78511 1.78564 1.88298 2.13111 2.15136 1.99741 2.13097 2.15154 1.99743 1.92246 1.96728 1.91735 1.88494 1.88340 1.88607 1.92243 1.91781 1.96708 1.88325 1.88414 1.88678 2.14174 2.14191 1.99484 -1.88224 0.19108 2.32665 1.88031 -2.32955 -0.19399 0.70921 -1.39728 2.78156 -3.03540 1.14129 -0.96305 -0.68682 -2.75926 1.41848 3.05792 0.98548 -1.11996 -1.88980 0.13068 2.37244 1.89266 -2.37005 -0.12828 2.98900 -0.23733 -0.11721 2.93964 3.06579 -0.17729 -0.11040 2.92971 -2.98754 0.23808 0.11719 -2.94038 -3.06617 0.17692 0.11150 -2.92860 -3.14146 0.97501 -0.97395 1.04803 -1.11868 -3.06765 -1.04742 3.06905 1.12009 -0.35906 2.86839 1.67614 -1.37960 -2.59463 0.63282 0.35812 -2.86862 -1.67736 1.37909 2.59361 -0.63313 0.00013 0.00004 0.00000 -0.00006 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00006 -0.00004 -0.00001 -0.00008 0.00001 0.00000 0.00010 -0.00006 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00002 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00016 0.00003 0.00009 -0.00041 -0.00004 0.00000 -0.00041 -0.00004 -0.00010 -0.00008 0.00000 -0.00003 0.00008 -0.00011 -0.00002 0.00083 -0.00012 -0.00011 0.00003 -0.00001 -0.00002 -0.00003 0.00003 -0.00002 0.00004 -0.00001 0.00061 0.00046 -0.00004 0.00018 0.00034 0.00055 -0.00008 0.00008 -0.00001 -0.00002 -0.00006 0.00008 0.00005 0.00000 0.00007 -0.00011 -0.00017 0.00012 0.00017 0.00014 0.00018 -0.00030 -0.00030 0.00005 -0.00002 -0.00005 0.00006 -0.00010 0.00008 -0.00003 0.00004 -0.00013 0.00004 0.00007 0.00002 -0.00003 0.00008 0.00016 -0.00018 0.00002 -0.00003 -0.00005 -0.00006 -0.00001 0.00008 0.00067 0.00049 0.00079 -0.00099 -0.00117 -0.00086 -0.00314 -0.00317 -0.00307 -0.00137 -0.00139 -0.00129 0.00336 0.00319 0.00326 0.00153 0.00136 0.00143 0.00038 0.00029 0.00052 -0.00137 -0.00146 -0.00123 0.00029 0.00007 0.00044 0.00022 -0.00006 0.00002 -0.00020 -0.00013 -0.00073 -0.00021 -0.00053 -0.00001 0.00013 0.00005 -0.00007 -0.00014 0.00017 0.00013 0.00028 0.00020 0.00016 0.00030 0.00019 0.00015 0.00030 -0.00019 0.00003 -0.00019 0.00003 -0.00040 -0.00017 0.00063 0.00009 0.00063 0.00009 0.00080 0.00026 0.00012 0.00003 0.00002 -0.00026 -0.00008 -0.00007 0.00014 -0.00001 0.00002 0.00014 -0.00008 0.00001 -0.00012 0.00005 0.00001 0.00064 -0.00025 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00032 0.00040 0.00023 0.00014 -0.00003 -0.00020 0.00001 -0.00004 0.00002 0.00004 0.00012 -0.00015 -0.00009 0.00022 0.00021 -0.00021 -0.00023 0.00003 0.00032 0.00001 0.00006 -0.00020 -0.00037 0.00013 0.00001 0.00006 -0.00006 0.00009 -0.00008 0.00001 -0.00006 -0.00007 0.00011 -0.00002 -0.00002 0.00006 -0.00011 0.00005 -0.00007 0.00009 0.00005 0.00000 0.00010 0.00000 -0.00006 0.00089 0.00087 0.00110 -0.00077 -0.00078 -0.00055 -0.00168 -0.00157 -0.00168 -0.00002 0.00009 -0.00002 0.00141 0.00134 0.00136 -0.00022 -0.00029 -0.00028 -0.00042 -0.00061 -0.00020 -0.00023 -0.00042 -0.00001 -0.00051 -0.00033 -0.00012 0.00006 -0.00027 0.00014 -0.00066 -0.00025 -0.00022 -0.00038 0.00027 0.00011 0.00066 0.00025 0.00018 -0.00024 -0.00013 -0.00019 -0.00015 -0.00024 -0.00029 -0.00025 -0.00006 -0.00011 -0.00007 0.00087 0.00069 0.00076 0.00058 0.00037 0.00019 -0.00057 -0.00040 -0.00044 -0.00026 -0.00006 0.00011 0.00027 0.00006 0.00010 -0.00067 -0.00012 -0.00007 -0.00027 -0.00005 -0.00008 0.00006 -0.00008 -0.00002 -0.00003 -0.00007 -0.00001 0.00148 -0.00037 -0.00006 0.00003 -0.00002 -0.00004 -0.00007 0.00006 -0.00001 0.00005 -0.00005 0.00093 0.00085 0.00019 0.00033 0.00032 0.00036 -0.00007 0.00004 0.00001 0.00002 0.00007 -0.00007 -0.00004 0.00023 0.00028 -0.00032 -0.00040 0.00016 0.00049 0.00014 0.00025 -0.00050 -0.00067 0.00018 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00020 0.00015 0.00005 0.00000 0.00003 -0.00003 0.00021 -0.00025 0.00011 0.00002 -0.00005 0.00004 -0.00002 0.00002 0.00155 0.00136 0.00189 -0.00176 -0.00195 -0.00142 -0.00483 -0.00474 -0.00475 -0.00139 -0.00130 -0.00131 0.00478 0.00453 0.00461 0.00131 0.00106 0.00115 -0.00004 -0.00032 0.00032 -0.00160 -0.00188 -0.00124 -0.00022 -0.00027 0.00032 0.00028 -0.00033 0.00015 -0.00086 -0.00038 -0.00095 -0.00059 -0.00026 0.00009 0.00079 0.00030 0.00011 -0.00037 0.00004 -0.00005 0.00013 -0.00004 -0.00013 0.00005 0.00013 0.00004 0.00023 0.00068 0.00073 0.00056 0.00061 -0.00003 0.00002 0.00005 -0.00031 0.00019 -0.00017 0.00073 0.00037 2.38545 2.38539 2.37432 2.72829 2.78249 2.78277 2.72406 1.92947 1.92938 2.64819 2.66599 1.93654 2.64878 2.66547 1.93652 3.14439 2.87968 2.87911 2.08867 2.08871 2.08495 2.10652 2.08890 2.08483 2.08906 2.10645 2.05620 2.05649 2.00411 2.01403 2.01412 2.06113 2.19797 2.06422 2.02048 2.19797 2.06367 2.02102 1.87108 1.95911 1.95932 1.84636 1.84660 1.97096 2.05790 1.96648 1.96688 1.78461 1.78497 1.88316 2.13109 2.15137 1.99741 2.13096 2.15153 1.99741 1.92244 1.96708 1.91750 1.88499 1.88340 1.88610 1.92240 1.91803 1.96684 1.88336 1.88416 1.88673 2.14178 2.14189 1.99486 -1.88069 0.19244 2.32854 1.87855 -2.33150 -0.19541 0.70438 -1.40202 2.77681 -3.03680 1.13999 -0.96436 -0.68205 -2.75473 1.42310 3.05923 0.98655 -1.11881 -1.88984 0.13035 2.37276 1.89107 -2.37193 -0.12952 2.98878 -0.23760 -0.11689 2.93991 3.06546 -0.17713 -0.11126 2.92933 -2.98848 0.23749 0.11693 -2.94028 -3.06538 0.17722 0.11161 -2.92897 -3.14143 0.97496 -0.97382 1.04799 -1.11881 -3.06759 -1.04729 3.06910 1.12031 -0.35838 2.86911 1.67671 -1.37898 -2.59466 0.63284 0.35817 -2.86893 -1.67716 1.37892 2.59434 -0.63276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000022 0.007669 0.001709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.498366e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 13 10 11 14 9 12 13 8 17 18 10 14 19 11 14 20 9 10 11 15 16 21 22 23 24 25 26 1.2622 1.2623 1.2564 1.4441 1.4725 1.4726 1.4417 1.0211 1.021 1.4013 1.4108 1.0248 1.4017 1.4105 1.0248 1.6632 1.5241 1.5236 1.1053 1.1053 1.1033 1.1148 1.1054 1.1032 1.1055 1.1147 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A40 A41 A42 A43 A44 A45 9 9 12 8 8 17 10 10 14 11 11 14 5 5 5 9 9 10 4 4 4 8 8 15 1 1 6 2 2 7 4 4 4 21 21 22 4 4 4 24 24 25 3 3 6 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 13 13 17 18 18 14 19 19 14 20 20 9 10 11 10 11 11 8 15 16 15 16 16 6 8 8 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 7 7 117.7581 117.7794 114.8162 115.377 115.3826 118.0736 125.9382 118.2689 115.7645 125.9332 118.2359 115.8001 107.2073 112.2358 112.2446 105.8067 105.8252 112.9186 117.8812 112.6627 112.6798 102.2793 102.3097 107.8868 122.1036 123.2636 114.443 122.0953 123.274 114.444 110.1488 112.717 109.856 107.9992 107.9108 108.0637 110.147 109.8827 112.7055 107.9022 107.953 108.1047 122.7129 122.7222 114.2958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 17 17 17 18 18 18 14 14 19 19 10 10 19 19 14 14 20 20 11 11 20 20 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 5 5 9 9 10 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 8 15 16 8 15 16 21 22 23 21 22 23 24 25 26 24 25 26 9 10 11 9 10 11 1 8 1 8 3 7 3 7 2 8 2 8 3 6 3 6 4 15 16 4 15 16 4 15 16 1 6 1 6 1 6 2 7 2 7 2 -107.8445 10.9481 133.307 107.7338 -133.4735 -11.1147 40.6346 -80.0585 159.3717 -173.9158 65.3911 -55.1787 -39.3522 -158.0941 81.273 175.2059 56.464 -64.1689 -108.2774 7.4872 135.931 108.4417 -135.7937 -7.35 171.2573 -13.5983 -6.7156 168.4288 175.6571 -10.1577 -6.3253 167.86 -171.1732 13.6411 6.7145 -168.4711 -175.6786 10.1368 6.3883 -167.7963 -179.9926 55.8642 -55.8033 60.0476 -64.0956 -175.7632 -60.0129 175.8438 64.1763 -20.5728 164.3464 96.0358 -79.045 -148.6612 36.258 20.5188 -164.3596 -96.1054 79.0161 148.6027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:12,13,9,10,11,14,8,5,6,7,4,1,2,3/E:(1,2)(4,5)(9,10)(12,13)/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:26O1O1O1NNNNCCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;s5;s4s8;s1s6s8;s2s7s8;s4;s4;s3s6s7;s9;s9;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.888250 0.000000 4.652992 4.650595 0.000000 3.637766 3.395560 4.967497 0.000000 2.960878 2.966927 5.281212 3.788849 0.000000 2.317450 4.092755 2.337848 3.627188 3.534317 0.000000 4.133414 2.313368 2.339722 3.585358 3.541396 2.365306 0.000000 2.470007 2.453501 4.251690 2.524587 1.470872 2.515474 2.540517 0.000000 3.027839 2.972536 5.282706 1.477411 2.475280 3.561385 3.592169 1.571401 0.000000 1.265900 3.776454 3.664600 3.036271 2.448917 1.407351 2.870706 1.541999 2.517277 0.000000 3.794710 1.261811 3.647326 2.893696 2.478226 2.832282 1.401739 1.552976 2.503547 2.604995 0.000000 3.646971 4.839358 5.496045 1.478609 4.739976 4.011648 4.650506 3.525777 2.486141 3.467364 4.179602 0.000000 5.092630 3.488143 5.765756 1.478421 4.722303 4.860408 4.195840 3.592288 2.489295 4.399506 3.476640 2.462387 0.000000 3.652414 3.631821 1.257930 3.942162 4.061040 1.407684 1.403751 2.993885 4.079284 2.534479 2.507189 4.612018 4.846973 0.000000 2.674334 3.991088 5.930540 2.161931 2.688923 3.918869 4.472510 2.161674 1.106259 2.663710 3.450678 2.548333 3.272087 4.735892 0.000000 3.998565 2.702310 6.004766 2.138610 2.623662 4.472875 4.024486 2.164896 1.106748 3.453968 2.727844 3.299816 2.509964 4.797340 1.791571 0.000000 2.985881 3.618962 5.222523 4.610452 1.021933 3.513490 3.777069 2.139375 3.380969 2.592648 3.010784 5.455094 5.635131 4.094502 3.487853 3.638596 0.000000 3.954422 2.655817 5.866493 4.119707 1.023620 4.363735 3.862804 2.100212 2.796223 3.371982 2.635280 5.244880 4.766008 4.661407 3.156898 2.518516 1.721087 0.000000 2.506420 5.116196 2.521534 4.335437 4.362087 1.025649 3.278787 3.439327 4.367185 2.078653 3.856682 4.416019 5.622628 2.063484 4.557304 5.351999 4.221251 5.259895 0.000000 5.157283 2.521822 2.535971 4.273954 4.365082 3.283547 1.025714 3.466756 4.406761 3.895781 2.084395 5.395726 4.600181 2.066487 5.365434 4.688063 4.592743 4.520932 4.106902 0.000000 2.788422 5.155039 5.218034 2.129340 4.512783 3.459407 4.648123 3.372800 2.678138 2.878267 4.283717 1.103037 3.415651 4.343874 2.469220 3.686536 5.068218 5.199042 3.691829 5.510517 0.000000 4.263399 5.496184 6.603242 2.173815 5.226426 5.015826 5.632730 4.209745 2.896732 4.286467 4.987873 1.117552 2.788663 5.681910 2.684091 3.494669 6.005174 5.647574 5.405353 6.372892 1.795050 0.000000 4.408613 5.334582 5.425398 2.121998 5.633826 4.339803 4.890290 4.302385 3.418804 4.130800 4.678057 1.105142 2.705806 4.747406 3.629692 4.180119 6.311701 6.131596 4.638154 5.510277 1.787237 1.797076 0.000000 5.431555 2.672864 5.669930 2.124549 4.485016 4.976679 3.807754 3.488397 2.690122 4.565116 2.999419 3.411852 1.103086 4.740381 3.665150 2.401834 5.398200 4.340811 5.855605 4.055997 4.238689 3.809440 3.691449 0.000000 5.670516 4.159615 5.717559 2.120615 5.627219 5.149166 4.477901 4.366425 3.422403 4.949883 4.076053 2.692406 1.105200 4.993837 4.168297 3.588406 6.478187 5.734650 5.812821 4.752907 3.692512 3.109919 2.462688 1.786846 0.000000 5.635175 4.236767 6.846594 2.174799 5.194097 5.766532 5.227263 4.259195 2.889570 5.121316 4.356667 2.801155 1.117689 5.886534 3.419195 2.678389 6.167565 5.151597 6.502343 5.654116 3.813744 2.665177 3.148232 1.800740 1.796630 0.000000 0.8090445 0.5929890 0.5656438 -14.00378 -14.00067 -10.07567 -10.04588 -10.04035 -9.98450 -9.93557 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1.01229 1.03165 1.03868 1.09862 1.11154 1.12634 1.15375 1.16274 1.17619 1.22383 1.27975 1.32609 1.33605 1.40503 1.43807 1.47313 1.61147 1.70612 1.75899 22.30181 22.40259 22.46640 22.53054 22.59304 22.60006 22.62738 31.41641 31.44803 31.47763 31.51564 41.49963 41.52931 41.56086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77952 -18.77840 -18.77558 -14.07754 -14.07577 -14.00378 -14.00067 -10.07567 -10.04588 -10.04035 -9.98450 -9.93557 -9.91594 -9.91428 -1.01584 -0.98627 -0.98520 -0.90117 -0.86615 -0.85137 -0.83138 -0.70561 -0.65040 -0.64219 -0.62651 -0.61637 -0.56343 -0.53850 -0.52393 -0.47940 -0.46538 -0.45596 -0.43379 -0.42138 -0.41494 -0.41182 -0.40271 -0.39151 -0.38645 -0.38099 -0.36928 -0.35252 -0.34858 -0.32922 -0.32308 -0.32168 -0.27299 -0.26962 -0.26720 -0.25876 -0.23020 -0.20632 -0.17161 -0.10462 -0.06432 -0.01309 0.03980 0.05810 0.06043 0.07155 0.09670 0.10104 0.10479 0.10687 0.11973 0.12634 0.13711 0.14255 0.14447 0.15208 0.15836 0.16469 0.17898 0.18315 0.19053 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|25 H 1S|2S|26 H 1S|2S 1.13256 0.85910 0.97853 0.86354 1.12607 1.08678 1.14921 0.36043 0.25217 0.39746 1.13253 0.85914 0.97415 0.86394 1.20102 1.08112 1.09161 0.41860 0.24943 0.36595 1.13255 0.85915 0.97858 0.85200 1.04238 1.28850 1.04055 0.29087 0.43474 0.30506 1.15931 0.83109 0.82252 0.71589 1.19971 0.90221 0.92917 0.42431 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0.50974 0.29182 -0.5762 0.7068 -0.3941 0.9934 -84.5196 -90.0886 -82.0099 -4.4128 -9.4689 0.5397 1.0198 -4.5492 3.5295 -4.4128 -9.4689 0.5397 -11.1372 5.8318 -22.8503 26.2121 11.9497 -19.6819 -1.9994 -3.8548 24.3664 8.9635 -1555.7814 -1001.0625 -754.1283 116.6370 -84.5611 46.3470 4.2315 -61.3478 3.4592 -365.1750 -430.3028 -290.7433 7.5930 8.0819 5.8290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:12,13,9,10,11,14,8,5,6,7,4,1,2,3/E:(1,2)(4,5)(9,10)(12,13)/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:26O1O1O1NNNNCCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;s5;s4s8;s1s6s8;s2s7s8;s4;s4;s3s6s7;s9;s9;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690210 0.000000 4.672900 4.673018 0.000000 4.011073 4.011628 3.719289 0.000000 2.808130 2.807938 5.518213 3.832310 0.000000 2.331693 4.068562 2.341960 3.050601 3.702206 0.000000 4.068768 2.331996 2.341811 3.050155 3.702341 2.370157 0.000000 2.454797 2.454571 4.128467 2.664183 1.441652 2.460469 2.460391 0.000000 3.339980 3.340729 4.469219 1.444105 2.502615 3.154419 3.154321 1.663160 0.000000 1.262179 3.675213 3.643885 3.081082 2.462519 1.401326 2.825798 1.524055 2.543569 0.000000 3.675229 1.262262 3.644052 3.080919 2.462258 2.825711 1.401690 1.523594 2.543520 2.540196 0.000000 4.183232 5.398188 4.101544 1.472497 4.775639 3.380240 4.159595 3.672553 2.496882 3.560339 4.356211 0.000000 5.397408 4.182938 4.100140 1.472618 4.775380 4.159139 3.378210 3.671951 2.497266 4.355810 3.559135 2.481344 0.000000 3.643210 3.643132 1.256379 2.993643 4.263383 1.410826 1.410543 2.885917 3.424264 2.504960 2.504976 3.631702 3.630298 0.000000 3.077344 4.226325 5.196421 2.130028 2.607279 3.546064 4.100230 2.183941 1.105259 2.699012 3.438917 2.580792 3.331823 4.160258 0.000000 4.225700 3.079702 5.197606 2.130272 2.607290 4.101021 3.547431 2.184409 1.105308 3.439398 2.700327 3.330854 2.581924 4.161367 1.787102 0.000000 2.365875 3.716498 5.954686 4.442732 1.021059 3.882417 4.384861 2.093478 3.149171 2.508458 3.277389 5.148860 5.554717 4.715976 2.945143 3.435807 0.000000 3.715958 2.365885 5.954447 4.443759 1.021030 4.384174 3.882542 2.093517 3.150465 3.277039 2.508326 5.555747 5.149791 4.715674 3.437232 2.947326 1.751088 0.000000 2.565465 5.079299 2.541144 3.716151 4.539340 1.024784 3.280504 3.395607 3.965204 2.091449 3.844865 3.667462 4.858745 2.073043 4.183825 4.983619 4.555077 5.283972 0.000000 5.079427 2.565187 2.541655 3.716240 4.539083 3.280697 1.024770 3.395308 3.965354 3.844877 2.091418 4.859716 3.665843 2.073169 4.983188 4.185481 5.284395 4.554739 4.097691 0.000000 3.370780 5.586806 4.203932 2.122457 4.510289 2.967768 4.339776 3.502103 2.659550 3.015473 4.454261 1.103326 3.422985 3.635941 2.431497 3.670864 4.673123 5.408942 3.080729 5.179791 0.000000 4.938975 6.104732 5.179813 2.163037 5.319283 4.448448 5.127018 4.409468 2.978299 4.452974 5.176487 1.114755 2.838136 4.720356 2.830616 3.593433 5.679872 6.089400 4.720771 5.790349 1.794468 0.000000 4.817251 5.900674 3.685701 2.120323 5.634223 3.558149 4.303639 4.391390 3.399088 4.122401 4.824856 1.105368 2.713241 3.567638 3.639537 4.203736 6.024857 6.375200 3.677285 4.864586 1.785860 1.796851 0.000000 5.587645 3.371906 4.221615 2.122482 4.504145 4.349303 2.979805 3.500556 2.652846 4.457577 3.019068 3.423739 1.103250 3.650020 3.662991 2.419262 5.402932 4.667707 5.189664 3.096012 4.232514 3.847246 3.702279 0.000000 5.894028 4.799855 3.669091 2.120830 5.625303 4.292997 3.536909 4.380908 3.396521 4.815906 4.105096 2.723217 1.105453 3.550750 4.205613 3.637240 6.366868 6.014757 4.855604 3.653880 3.702513 3.181573 2.485378 1.785769 0.000000 6.107883 4.952691 5.173549 2.162970 5.332033 5.126431 4.451426 4.418516 2.987753 5.180402 4.462168 2.828613 1.114712 4.718328 3.602267 2.846547 6.099626 5.696348 5.786425 4.723808 3.845004 2.734635 3.151008 1.793846 1.797350 0.000000 0.7712151 0.6588443 0.6433957 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5620 LenP2D= 19576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.62D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -717.349803962984 -717.414118502766 -0.064314539782 -717.628580586518 -0.214462083752 -716.763469399721 0.865111186797 -717.698051304747 -0.934581905026 -717.748787633719 -0.050736328972 -717.764112871660 -0.015325237940 -717.765208452537 -0.001095580877 -717.765239343708 -0.000030891171 -717.765241348853 -0.000002005145 -717.765184798012 0.000056550841 -717.765184601785 0.000000196227 -717.765185041173 -0.000000439388 -717.765185326661 -0.000000285488 -717.765185346491 -0.000000019830 -717.765185348219 -0.000000001728 -717.765185348384 -0.000000000165 -717.765185348420 -0.000000000036 -717.765185348439 -0.000000000019 -717.765185348 19 7.145344544977e+02 -3.626705819249e+03 1.220106825054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26710493e-01 2.78057099e-01 -1.55036624e-01 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006144782 0.009664620 0.001254753 0.000326576 -0.001107942 0.000380936 -0.002375602 0.000021642 -0.002075890 -0.000128851 0.000125729 -0.000123949 -0.000257492 0.000120515 -0.000039340 -0.001835091 -0.000676685 -0.000586025 0.000005352 -0.000217723 0.000377630 -0.000025260 -0.000818645 0.000147108 -0.000055279 -0.000032404 0.000401885 -0.003773500 -0.008025793 -0.000663082 0.000041276 0.000766512 -0.000473250 0.000101145 -0.000078356 0.000034525 -0.000058588 -0.000005306 -0.000004921 0.001832101 0.000279540 0.001303601 -0.000005541 0.000045809 -0.000008319 0.000080682 0.000015902 -0.000026998 -0.000061015 -0.000048466 0.000042864 0.000006792 0.000035855 -0.000003472 -0.000001003 -0.000113757 0.000046943 0.000018916 0.000049289 0.000024461 -0.000004291 -0.000002825 -0.000023507 0.000012064 0.000009161 0.000007252 0.000015066 -0.000008389 0.000001659 -0.000011303 0.000006834 -0.000005878 0.000006179 0.000000313 -0.000004278 0.000001884 -0.000005431 0.000015292 0.009664620 0.001734334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -717.771821731936 -717.771837025912 -0.000015293976 -717.771836706438 0.000000319474 -717.771837174489 -0.000000468051 -717.771837215274 -0.000000040786 -717.771837220574 -0.000000005300 -717.771837221188 -0.000000000614 -717.771837221236 -0.000000000048 -717.771837221244 -0.000000000008 -717.771837221247 -0.000000000003 -717.771837221 10 7.145616911405e+02 -3.659646596748e+03 1.236507271096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772892 -18.772873 -18.771978 -14.070408 -14.070396 -14.020027 -13.985173 -10.070192 -10.036357 -10.036340 -9.980389 -9.950775 -9.931339 -9.931326 -1.010020 -0.981643 -0.980987 -0.898391 -0.863172 -0.861639 -0.827559 -0.704016 -0.660611 -0.651185 -0.626776 -0.613108 -0.565805 -0.537010 -0.529776 -0.477118 -0.460023 -0.454670 -0.444652 -0.420688 -0.417838 -0.410949 -0.405356 -0.390184 -0.387603 -0.383450 -0.368059 -0.360245 -0.357803 -0.345178 -0.339511 -0.327393 -0.267718 -0.264666 -0.261712 -0.254979 -0.226937 -0.204642 -0.178364 -0.093133 -0.056231 -0.011905 0.039275 0.056485 0.063001 0.068305 0.085708 0.090642 0.092924 0.112667 0.116702 0.129418 0.130085 0.144487 0.146907 0.158606 0.171949 0.172234 0.182356 0.184759 0.195901 0.198784 0.200768 0.208028 0.224753 0.251477 0.265368 0.269029 0.282415 0.291566 0.309465 0.310392 0.322281 0.325850 0.338939 0.347441 0.361723 0.367585 0.397464 0.397918 0.424028 0.435868 0.438877 0.453338 0.453693 0.477080 0.481626 0.492234 0.500911 0.532361 0.556395 0.572201 0.591268 0.593625 0.611393 0.636601 0.676226 0.709819 0.733486 0.753816 0.762615 0.764095 0.790970 0.795772 0.805593 0.813545 0.827898 0.839218 0.845521 0.866861 0.879696 0.892687 0.920114 0.950577 0.954219 0.988576 0.990714 1.014915 1.042363 1.048763 1.085696 1.113327 1.115863 1.127952 1.156402 1.160822 1.190125 1.239089 1.278575 1.405835 1.421433 1.450455 1.511095 1.646801 1.704494 1.706309 22.313958 22.411641 22.481285 22.509592 22.579032 22.594561 22.617788 31.434400 31.463690 31.483768 31.530664 41.517768 41.529222 41.542376 29.117230 29.117232 29.117351 22.043091 22.043208 22.049791 22.047924 15.959425 15.955293 15.957102 15.957402 15.958116 15.957259 15.958446 2.271249 2.549616 2.575237 2.336220 1.803493 2.212107 1.860992 1.726309 1.429778 1.697550 1.760989 1.864129 1.505186 1.412182 1.574735 1.582189 1.173939 1.334987 1.207263 1.787670 1.531523 1.566812 2.139878 1.824060 1.984978 1.867524 1.229318 1.740362 1.279861 1.187489 1.341778 1.719163 2.092444 2.224722 2.365011 2.339764 2.463237 1.718474 1.759757 2.225895 2.266387 2.272489 1.426184 1.335372 1.384455 1.720059 1.296259 1.234142 1.303559 1.852619 1.706174 1.377307 1.558558 1.092379 2.203835 1.928269 1.583652 1.233957 2.381251 1.433310 1.561765 1.557082 1.380907 1.865150 1.360458 1.863443 1.376788 1.654921 2.263243 1.895097 2.129382 1.170756 1.844368 1.482567 1.842539 1.472309 2.438857 2.317261 2.842096 2.331523 2.435906 2.950254 1.992531 3.218757 2.351703 2.411982 2.460881 2.626788 2.111454 2.080566 2.505125 2.019117 2.310233 2.068212 2.516640 2.230593 2.188255 2.433275 2.745836 2.246656 2.573021 2.772095 2.907607 2.454165 2.723992 2.722684 2.690545 2.644054 2.743952 2.875994 2.705423 2.775650 2.745654 2.870875 2.819251 3.003005 2.965613 3.061081 2.652912 2.781168 2.742201 2.898435 2.612560 2.597330 3.168898 2.607230 2.787492 2.626312 2.828054 3.645903 3.972620 3.832230 3.832294 5.135314 5.228589 5.111386 57.401705 57.399758 57.400341 57.386715 57.397165 57.399140 57.393767 80.073700 80.076031 80.072805 80.071421 105.845490 105.841965 105.842119 7.145616911405D+02 PT3041.400S 2017-12-11T11:22:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N N C C C C C C C H H H H H H H H H H H H -0.205844 -0.237487 -0.224374 -0.109621 -0.608397 -0.369818 -0.364035 0.148880 -0.442020 0.131573 0.189873 -0.632002 -0.633121 0.170570 0.269888 0.240854 0.290934 0.299724 0.367530 0.363536 0.249109 0.201779 0.224792 0.256862 0.222376 0.198441 0.00000 -14.02003 -13.98517 -10.07019 -10.03636 -10.03634 -9.98039 -9.95077 -9.93134 -9.93133 -1.01002 -0.98164 -0.98099 -0.89839 -0.86317 -0.86164 -0.82756 -0.70402 -0.66061 -0.65118 -0.62678 -0.61311 -0.56581 -0.53701 -0.52978 -0.47712 -0.46002 -0.45467 -0.44465 -0.42069 -0.41784 -0.41095 -0.40536 -0.39018 -0.38760 -0.38345 -0.36806 -0.36025 -0.35780 -0.34518 -0.33951 -0.32739 -0.26772 -0.26467 -0.26171 -0.25498 -0.22694 -0.20464 -0.17836 -0.09313 -0.05623 -0.01191 0.03927 0.05649 0.06300 0.06831 0.08571 0.09064 0.09292 0.11267 0.11670 0.12942 0.13009 0.14449 0.14691 0.15861 0.17195 0.17223 0.18236 0.18476 0.19590 0.19878 0.20077 0.20803 0.22475 0.25148 0.26537 0.26903 0.28242 0.29157 0.30946 0.31039 0.32228 0.32585 0.33894 0.34744 0.36172 0.36758 0.39746 0.39792 0.42403 0.43587 0.43888 0.45334 0.45369 0.47708 0.48163 0.49223 0.50091 0.53236 0.55640 0.57220 0.59127 0.59362 0.61139 0.63660 0.67623 0.70982 0.73349 0.75382 0.76261 0.76410 0.79097 0.79577 0.80559 0.81355 0.82790 0.83922 0.84552 0.86686 0.87970 0.89269 0.92011 0.95058 0.95422 0.98858 0.99071 1.01491 1.04236 1.04876 1.08570 1.11333 1.11586 1.12795 1.15640 1.16082 1.19013 1.23909 1.27858 1.40583 1.42143 1.45046 1.51110 1.64680 1.70449 1.70631 22.31396 22.41164 22.48128 22.50959 22.57903 22.59456 22.61779 31.43440 31.46369 31.48377 31.53066 41.51777 41.52922 41.54238 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 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57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|25 H 1S|2S|26 H 1S|2S 1.13253 0.85915 0.97529 0.86191 1.06706 1.07526 1.22935 0.38358 0.23546 0.40775 1.13253 0.85915 0.97529 0.86197 1.11124 1.11108 1.14928 0.39016 0.30792 0.32879 1.13253 0.85916 0.97649 0.85079 1.05372 1.28776 1.03593 0.36673 0.43004 0.23446 1.15919 0.83124 0.81503 0.68176 1.20588 0.91922 0.93749 0.43406 0.03200 0.07121 1.15911 0.83131 0.81311 0.78035 1.24160 0.99007 0.89919 0.57825 0.19992 0.17648 1.15917 0.83106 0.83085 0.71662 1.13313 0.98356 1.01043 0.40757 0.14691 0.14057 1.15917 0.83106 0.83084 0.71668 1.12401 1.01251 0.99058 0.40209 0.22569 0.06726 1.17435 0.81392 0.73418 0.51748 0.86543 0.87306 0.83757 0.09716 -0.03204 -0.03765 1.17444 0.81410 0.73633 0.65487 0.82518 0.96085 0.80973 0.13273 0.29822 0.03792 1.17453 0.81401 0.78947 0.24681 0.75060 0.90028 0.83388 0.16047 0.07381 0.14426 1.17453 0.81401 0.78948 0.24688 0.78321 0.87737 0.82413 0.15436 0.12946 0.09453 1.17428 0.81436 0.73454 0.69688 0.91263 0.87415 0.89155 0.19158 0.15501 0.17259 1.17428 0.81436 0.73451 0.69694 0.94142 0.79004 0.94684 0.21446 0.08618 0.21850 1.17448 0.81439 0.79607 0.12517 0.78396 0.84218 0.86468 0.13701 0.19064 0.06739 0.51044 0.22858 0.51039 0.22856 0.48846 0.19419 0.48847 0.19417 0.48149 0.15952 0.48150 0.15950 0.51362 0.24758 0.50976 0.27476 0.51178 0.25316 0.51362 0.24768 0.51179 0.25267 0.50979 0.27491 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N N C C C C C C C H H H H H H H H H H H H -0.227346 -0.227414 -0.227619 -0.087079 -0.669388 -0.359868 -0.359890 0.156526 -0.444363 0.111889 0.112041 -0.617583 -0.617539 0.204030 0.260971 0.261050 0.317344 0.317359 0.358986 0.359003 0.238801 0.215483 0.235061 0.238705 0.235540 0.215301 0.00000 -8.56942715e-01 2.67135506e-01 4.83329139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1781 0.6790 1.2285 2.5912 -80.2985 -87.5364 -89.8778 -2.7021 -5.3598 0.6714 5.6057 -1.6322 -3.9735 -2.7021 -5.3598 0.6714 25.3918 14.2307 -17.0173 10.8933 -1.6383 6.7454 -6.3317 -22.2292 34.3078 2.9595 -962.3532 -947.2651 -1129.7401 26.7451 24.5496 18.9975 -49.7150 -19.2627 -14.8286 -288.6467 -397.8983 -341.6441 -10.6182 43.3503 -16.7258 0 -717.7718372 1.86E-9 4.606E-5 4.1676936,-1.2134687,-2.9542249,-2.0089503,-3.9848586,0.4991885 C01 [X(C7H12N4O3)] -0.8569427 0.2671355 0.4833291 @ -0.000001496 -0.000113025 -0.000058904 -0.000003938 0.000036458 -0.000015719 -0.000006425 0.000012199 0.000003801 -0.000101871 -0.000002063 -0.000081223 -0.000044103 0.000009442 -0.000001878 0.000026981 0.000078516 0.000060659 -0.000010797 0.000000312 -0.000113962 0.000156394 -0.000084249 -0.000038076 -0.000064014 0.000030960 0.000127529 -0.000062407 0.000137496 -0.000016246 0.000040188 0.000024441 0.000114654 0.000014346 -0.000002595 -0.000002618 0.000008251 0.000005413 0.000029862 -0.000017744 -0.000050501 0.000029150 -0.000008709 -0.000021074 -0.000009453 0.000041572 -0.000004325 -0.000003406 0.000023626 0.000015116 -0.000024567 0.000011640 0.000007104 0.000005090 0.000010062 -0.000003598 -0.000017144 -0.000003066 -0.000006267 0.000033063 -0.000003950 -0.000004853 -0.000007954 0.000005937 -0.000011602 -0.000012974 0.000002282 -0.000019281 -0.000003412 -0.000000728 -0.000009141 -0.000008205 -0.000013335 -0.000010195 0.000006784 0.000001306 -0.000014689 0.000005150 188.09989999999993 AuxInfo=1/0/N:12,13,9,10,11,14,8,5,6,7,4,1,2,3/E:(1,2)(4,5)(9,10)(12,13)/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:26O1O1O1NNNNCCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;s5;s4s8;s1s6s8;s2s7s8;s4;s4;s3s6s7;s9;s9;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000226111 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H12N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.09989999999993 0 1 AuxInfo=1/0/N:12,13,9,10,11,14,8,5,6,7,4,1,2,3/E:(1,2)(4,5)(9,10)(12,13)/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:26O1O1O1NNNNCCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;s5;s4s8;s1s6s8;s2s7s8;s4;s4;s3s6s7;s9;s9;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20704.inp" -scrdir="/scratch/" chk=000226111-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 000226111 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 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| 0.000250 0.000073 0.048226 0.010777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.472683e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.8057877844 164 384 164 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:12,13,9,10,11,14,8,5,6,7,4,1,2,3/E:(1,2)(4,5)(9,10)(12,13)/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:26O1O1O1NNNNCCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;s5;s4s8;s1s6s8;s2s7s8;s4;s4;s3s6s7;s9;s9;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690210 0.000000 4.672901 4.673019 0.000000 4.011073 4.011628 3.719289 0.000000 2.808129 2.807939 5.518213 3.832310 0.000000 2.331693 4.068562 2.341960 3.050601 3.702206 0.000000 4.068768 2.331997 2.341811 3.050156 3.702341 2.370157 0.000000 2.454797 2.454572 4.128466 2.664183 1.441652 2.460468 2.460391 0.000000 3.339980 3.340729 4.469218 1.444104 2.502615 3.154419 3.154321 1.663160 0.000000 1.262179 3.675213 3.643885 3.081082 2.462519 1.401325 2.825798 1.524055 2.543569 0.000000 3.675230 1.262263 3.644051 3.080919 2.462259 2.825711 1.401691 1.523595 2.543520 2.540196 0.000000 4.183233 5.398188 4.101544 1.472497 4.775639 3.380241 4.159596 3.672553 2.496882 3.560340 4.356211 0.000000 5.397408 4.182938 4.100139 1.472618 4.775380 4.159139 3.378210 3.671951 2.497265 4.355809 3.559134 2.481344 0.000000 3.643210 3.643133 1.256379 2.993644 4.263383 1.410826 1.410543 2.885917 3.424264 2.504960 2.504976 3.631702 3.630298 0.000000 3.077345 4.226325 5.196421 2.130028 2.607279 3.546064 4.100231 2.183940 1.105260 2.699012 3.438917 2.580792 3.331823 4.160258 0.000000 4.225700 3.079702 5.197606 2.130272 2.607289 4.101021 3.547432 2.184410 1.105307 3.439398 2.700327 3.330854 2.581924 4.161368 1.787101 0.000000 2.365874 3.716498 5.954685 4.442731 1.021059 3.882416 4.384861 2.093477 3.149171 2.508458 3.277389 5.148860 5.554716 4.715976 2.945143 3.435807 0.000000 3.715958 2.365885 5.954447 4.443759 1.021031 4.384174 3.882543 2.093518 3.150466 3.277040 2.508327 5.555747 5.149790 4.715675 3.437231 2.947326 1.751088 0.000000 2.565465 5.079299 2.541144 3.716152 4.539339 1.024785 3.280504 3.395606 3.965204 2.091449 3.844865 3.667463 4.858745 2.073043 4.183825 4.983619 4.555077 5.283973 0.000000 5.079428 2.565188 2.541655 3.716241 4.539084 3.280697 1.024771 3.395309 3.965354 3.844877 2.091418 4.859716 3.665842 2.073169 4.983188 4.185481 5.284395 4.554740 4.097691 0.000000 3.370781 5.586805 4.203931 2.122456 4.510289 2.967768 4.339776 3.502102 2.659550 3.015474 4.454261 1.103326 3.422985 3.635940 2.431498 3.670864 4.673123 5.408943 3.080730 5.179791 0.000000 4.938975 6.104732 5.179812 2.163037 5.319282 4.448448 5.127018 4.409467 2.978298 4.452973 5.176487 1.114754 2.838137 4.720356 2.830616 3.593433 5.679871 6.089400 4.720771 5.790349 1.794468 0.000000 4.817252 5.900673 3.685701 2.120323 5.634222 3.558149 4.303638 4.391389 3.399088 4.122400 4.824855 1.105368 2.713242 3.567638 3.639537 4.203736 6.024857 6.375199 3.677285 4.864585 1.785859 1.796851 0.000000 5.587645 3.371906 4.221615 2.122482 4.504145 4.349303 2.979805 3.500556 2.652846 4.457576 3.019068 3.423739 1.103249 3.650020 3.662991 2.419263 5.402932 4.667707 5.189664 3.096012 4.232513 3.847246 3.702279 0.000000 5.894029 4.799855 3.669091 2.120830 5.625303 4.292997 3.536909 4.380909 3.396521 4.815906 4.105096 2.723218 1.105453 3.550751 4.205614 3.637240 6.366868 6.014758 4.855605 3.653880 3.702513 3.181574 2.485378 1.785769 0.000000 6.107884 4.952691 5.173549 2.162970 5.332032 5.126431 4.451427 4.418516 2.987753 5.180402 4.462168 2.828613 1.114712 4.718329 3.602267 2.846547 6.099626 5.696348 5.786426 4.723808 3.845004 2.734636 3.151008 1.793847 1.797351 0.000000 C7H12N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:12,13,9,10,11,14,8,5,6,7,4,1,2,3/E:(1,2)(4,5)(9,10)(12,13)/CRV:4.3,5.3,6.3,12.1,13.1,14.1/rA:26O1O1O1NNNNCCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;s5;s4s8;s1s6s8;s2s7s8;s4;s4;s3s6s7;s9;s9;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7712150 0.6588443 0.6433957 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= 5886 NPrTT= 30220 LenC2= 5620 LenP2D= 19576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.62D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -717.368774764321 -717.435461701207 -0.066686936886 -717.599394784361 -0.163933083154 -716.628401873891 0.970992910469 -717.695083688576 -1.066681814685 -717.741967152662 -0.046883464086 -717.770745298331 -0.028778145669 -717.771916143666 -0.001170845334 -717.772026112530 -0.000109968865 -717.772042180671 -0.000016068140 -717.771859935253 0.000182245418 -717.771855487756 0.000004447497 -717.771861252646 -0.000005764890 -717.771861195193 0.000000057453 -717.771861293415 -0.000000098222 -717.771861300843 -0.000000007427 -717.771861301505 -0.000000000662 -717.771861301665 -0.000000000161 -717.771861301665 0.000000000000 -717.771861301675 -0.000000000010 -717.771861302 20 7.145615531922e+02 -3.659646500896e+03 1.236507298617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 2.57D+02 1.01D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 1.08D+02 2.64D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 3.42D-01 7.65D-02. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 2.63D-04 1.87D-03. 55 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 5.85D-08 2.44D-05. 6 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 8.39D-12 3.45D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 3.58D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 375 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.564 -8.175 109.687 -0.013 -0.034 112.289 244.978 -38.019 198.650 -0.094 -0.103 225.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1332.700S 2017-12-11T11:29:02.000+01:00 -18.77289 -18.77287 -18.77198 -14.07041 -14.07040 -14.02002 -13.98517 -10.07019 -10.03636 -10.03634 -9.98040 -9.95078 -9.93134 -9.93133 -1.01002 -0.98164 -0.98099 -0.89839 -0.86317 -0.86164 -0.82756 -0.70402 -0.66061 -0.65118 -0.62677 -0.61311 -0.56580 -0.53701 -0.52977 -0.47712 -0.46003 -0.45467 -0.44465 -0.42069 -0.41784 -0.41095 -0.40535 -0.39019 -0.38760 -0.38345 -0.36806 -0.36025 -0.35780 -0.34518 -0.33951 -0.32739 -0.26772 -0.26467 -0.26171 -0.25498 -0.22694 -0.20463 -0.17836 -0.09313 -0.05624 -0.01190 0.03928 0.05650 0.06300 0.06831 0.08574 0.09064 0.09292 0.11267 0.11671 0.12942 0.13009 0.14448 0.14691 0.15861 0.17194 0.17222 0.18235 0.18478 0.19589 0.19878 0.20074 0.20803 0.22475 0.25152 0.26530 0.26905 0.28240 0.29160 0.30944 0.31038 0.32229 0.32577 0.33894 0.34736 0.36171 0.36755 0.39746 0.39790 0.42401 0.43586 0.43889 0.45334 0.45363 0.47706 0.48164 0.49221 0.50092 0.53237 0.55637 0.57221 0.59128 0.59361 0.61145 0.63657 0.67618 0.70979 0.73349 0.75378 0.76263 0.76410 0.79098 0.79574 0.80556 0.81355 0.82788 0.83921 0.84553 0.86686 0.87966 0.89267 0.92010 0.95057 0.95422 0.98854 0.99072 1.01491 1.04236 1.04873 1.08568 1.11334 1.11585 1.12794 1.15638 1.16083 1.19010 1.23908 1.27859 1.40583 1.42146 1.45040 1.51113 1.64679 1.70450 1.70633 22.31396 22.41164 22.48128 22.50959 22.57903 22.59455 22.61778 31.43440 31.46369 31.48377 31.53067 41.51777 41.52923 41.54238 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N N C C C C C C C H H H H H H H H H H H H -0.227356 -0.227389 -0.227561 -0.087088 -0.669376 -0.359833 -0.359795 0.155960 -0.443852 0.112092 0.112091 -0.617622 -0.617658 0.203893 0.260896 0.260967 0.317334 0.317352 0.358991 0.359002 0.238809 0.215481 0.235063 0.238717 0.235560 0.215322 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N N N C C C C C C C -0.227356 -0.227389 -0.227561 -0.087088 -0.034690 -0.000842 -0.000793 0.155960 0.078011 0.112092 0.112091 0.071731 0.071941 0.203893 0.00000 -7.93925516e-01 -6.39745324e-01 -2.00627667e-03 1.25564182e+02 -8.17536456e+00 1.09686592e+02 -1.33901412e-02 -3.35411021e-02 1.12288998e+02 0.0003 0.0008 0.0008 10.2650 12.0240 13.1614 45.1321 58.9337 93.7721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.0781 58.8336 93.7713 110.8202 140.5833 157.7945 178.8996 191.7596 201.0977 246.6101 273.8907 295.2020 319.1001 321.0707 368.0723 373.3152 419.9129 434.2539 471.9871 491.9560 522.2329 598.2077 629.9503 637.9348 649.6926 722.1661 729.9001 744.7295 757.4002 815.3543 858.0988 858.4244 976.4846 980.9563 1053.5252 1059.8673 1086.1371 1135.7998 1144.8613 1185.8753 1215.6395 1276.2102 1288.6141 1317.3996 1322.9709 1353.3276 1361.4337 1366.9347 1379.8527 1427.8280 1428.2619 1457.4660 1464.6619 1475.7003 1478.6088 1495.1192 1579.0636 1610.2456 1656.3922 1672.9665 2904.7447 2910.1080 2996.0105 3026.4075 3027.1843 3073.8060 3086.8365 3089.2998 3497.9150 3523.1224 3524.3763 3643.1306 6.1794 3.9954 2.9409 3.0215 2.2851 4.0664 1.0483 3.4565 4.1870 3.0276 3.6482 3.4507 1.2105 5.1420 7.3265 4.6727 3.5793 1.8830 5.0185 6.9214 1.2819 9.9796 2.0510 3.8574 2.3686 3.8436 2.1308 4.6430 2.4105 5.6677 4.9999 2.3569 1.8768 3.4823 1.4671 1.9939 1.2393 1.3795 1.4034 4.1072 5.6767 1.6234 2.8918 2.6703 2.0823 1.8414 5.4796 1.4579 3.3456 1.0940 1.1411 1.1644 1.0468 1.0468 1.0501 1.0731 1.2737 7.1257 4.5625 5.1683 1.0507 1.0515 1.0584 1.0814 1.0810 1.1079 1.1013 1.1001 1.0437 1.0760 1.0783 1.1028 0.0074 0.0081 0.0152 0.0219 0.0266 0.0597 0.0198 0.0749 0.0998 0.1085 0.1612 0.1772 0.0726 0.3123 0.5848 0.3837 0.3718 0.2092 0.6587 0.9870 0.2060 2.1041 0.4795 0.9249 0.5891 1.1810 0.6688 1.5172 0.8147 2.2200 2.1691 1.0233 1.0544 1.9743 0.9594 1.3196 0.8614 1.0485 1.0838 3.4031 4.9426 1.5578 2.8292 2.7305 2.1473 1.9870 5.9840 1.6050 3.7531 1.3140 1.3715 1.4573 1.3231 1.3432 1.3527 1.4133 1.8711 10.8858 7.3753 8.5225 5.2231 5.2467 5.5974 5.8356 5.8367 6.1673 6.1827 6.1858 7.5238 7.8689 7.8913 8.6235 0.9523 0.0360 0.0015 2.1356 2.9939 0.1503 0.3228 1.3452 0.4682 7.0112 5.3599 0.0012 35.1073 32.0502 9.4587 6.2884 0.4265 0.3044 46.5356 16.5301 270.1712 0.2386 0.0145 1.7876 24.6781 113.1739 7.3998 9.0931 84.7054 47.1865 37.8003 8.6557 3.7240 13.1164 11.1892 101.8605 3.5869 5.7300 9.4424 10.6959 99.4231 80.5014 25.7050 53.2340 62.1587 52.3411 121.6703 6.4412 26.3143 19.6497 4.4057 3.8443 8.0801 16.1882 16.9573 28.8644 254.5529 401.1175 49.1172 527.1671 57.8927 216.4725 31.5066 27.2487 21.6192 0.9489 14.8795 33.2237 18.5375 72.5774 31.9529 38.9074 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.12 -0.06 0.03 -0.12 -0.06 -0.03 0.21 0.34 0.00 0.00 -0.12 0.00 -0.01 0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 -0.04 0.02 0.00 0.03 -0.04 0.00 -0.06 0.00 0.01 -0.06 0.00 -0.01 0.02 -0.23 0.00 0.03 -0.23 0.00 0.09 0.19 0.00 0.07 -0.02 0.00 0.07 -0.03 0.00 -0.01 0.06 0.00 -0.01 0.06 0.00 0.03 0.08 0.00 0.03 0.08 0.00 -0.03 -0.10 0.00 0.20 -0.29 0.02 -0.09 -0.38 -0.03 -0.02 -0.11 0.00 -0.09 -0.38 0.01 0.20 -0.30 -0.03 -0.16 -0.11 0.02 0.16 0.10 0.02 0.00 0.00 -0.10 0.00 0.00 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