Gaussian 09 GINC-KIMIK2123 CBGUSER 000010292 EM64L-G09RevD.01 17-Apr-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 172.1418 0 1 AuxInfo=1/0/N:13,14,8,12,6,7,10,11,4,9,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s2;s6s9;s7s9;s5;s8;s12s13;s6;s7;s8;s10;s11;s12;s13;s14;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30355.inp" -scrdir="/scratch/" chk=000010292.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 000010292 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 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 R27 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 5 23 24 9 25 26 4 5 8 6 7 12 10 15 11 16 13 17 10 11 18 19 14 20 14 21 22 1.4138 1.0104 1.0116 1.4106 1.0114 1.0113 1.4466 1.3968 1.3967 1.3947 1.3949 1.395 1.3948 1.0875 1.395 1.0875 1.395 1.0877 1.3949 1.395 1.087 1.087 1.3948 1.087 1.3947 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|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 5 5 23 9 9 25 4 4 5 3 3 6 1 1 3 4 4 10 4 4 11 3 3 13 2 2 10 6 6 9 7 7 9 5 5 14 8 8 14 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 24 25 26 26 5 8 8 6 7 7 3 12 12 10 15 15 11 16 16 13 17 17 10 11 11 9 18 18 9 19 19 14 20 20 14 21 21 13 22 22 121.0534 119.6088 119.3372 120.03 120.0322 119.9378 121.4153 118.8538 119.7309 120.0011 119.9906 120.0083 121.0996 118.7712 120.1291 119.9973 120.9424 119.0602 119.9985 120.9482 119.0533 120.1359 120.9619 118.9022 120.012 119.9886 119.9994 120.0038 119.302 120.6942 119.9927 119.309 120.6983 120.0012 120.7934 119.2054 119.9968 120.0102 119.9931 120.0061 120.0094 119.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 25 25 26 26 5 5 8 8 4 4 8 8 4 4 5 5 3 3 7 7 3 3 6 6 1 1 3 3 4 4 15 15 4 4 16 16 3 3 17 17 2 2 11 11 2 2 10 10 5 5 20 20 8 8 21 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 5 5 5 5 9 9 9 9 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 3 12 3 12 10 11 10 11 6 7 6 7 1 12 1 12 13 17 13 17 10 15 10 15 11 16 11 16 14 20 14 20 9 18 9 18 9 19 9 19 14 21 14 21 6 18 6 18 7 19 7 19 13 22 13 22 12 22 12 22 -0.192 179.8748 -179.9218 0.145 -179.9562 0.0372 -0.0294 179.964 -89.9718 90.0851 90.0017 -89.9414 0.0219 179.9542 -179.9513 -0.0191 -179.9644 0.0244 0.0096 179.9983 -179.9429 0.0641 0.0003 -179.9928 179.9522 -0.0692 0.0091 179.9877 179.9576 -0.0451 0.0238 -179.979 -0.0095 -179.9941 179.9837 -0.0009 -0.0092 179.9895 -179.9882 0.0105 -0.0048 179.9993 -179.9938 0.0103 -179.9972 -0.0128 0.0093 179.9937 -179.9935 0.0078 0.0 -179.9987 -0.019 179.9973 179.9837 0.0 0.0095 179.9933 -179.9947 -0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 5480 LenP2D= 18957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.26D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01471 0.01505 0.01509 0.01516 0.01552 0.01919 0.01922 0.01950 0.01974 0.02135 0.02143 0.02149 0.02150 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02170 0.13851 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16075 0.16252 0.21307 0.22000 0.22349 0.22932 0.22994 0.24499 0.24752 0.25000 0.25000 0.25072 0.35089 0.35104 0.35140 0.35159 0.35163 0.35181 0.35262 0.35307 0.38821 0.39454 0.42120 0.42242 0.42807 0.43182 0.43808 0.45229 0.45723 0.45748 0.45767 0.45920 0.46423 0.46436 0.46471 0.46487 0.46567 0.46753 0.50980 RFO step: Lambda=-3.80186682D-07. 1 2 0.00071038 0.00000059 0.00000061 0.00000049 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 R27 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 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 2.63874 1.92156 1.91818 2.64038 1.91882 1.91882 2.83947 2.71151 2.67231 2.68593 2.68592 2.69333 2.66327 2.07183 2.66327 2.07183 2.67322 2.07216 2.69360 2.69360 2.07381 2.07382 2.66278 2.07418 2.67350 2.06908 2.07225 2.09058 2.11038 2.08222 2.10906 2.10906 2.06480 2.09454 2.11487 2.07377 2.11689 2.11686 2.04943 2.09290 2.10714 2.08315 2.12331 2.07628 2.08356 2.12331 2.07627 2.08357 2.12590 2.06320 2.09409 2.10923 2.10923 2.06473 2.10277 2.09254 2.08787 2.10277 2.09254 2.08786 2.10398 2.08376 2.09545 2.07621 2.10152 2.10546 2.10337 2.08374 2.09608 -0.00078 3.14097 -3.14051 0.00124 -3.12927 0.01260 -0.01244 3.12942 -1.56790 1.57069 1.57378 -1.57081 0.00025 -3.14149 -3.14143 0.00001 3.14150 -0.00011 0.00000 3.14158 -3.13366 -0.00172 0.01082 -3.14043 3.13368 0.00168 -0.01080 3.14039 3.14145 -0.00015 0.00001 -3.14158 -0.00436 3.13292 -3.13626 0.00102 0.00432 -3.13295 3.13628 -0.00099 -0.00002 3.14156 3.14159 -0.00002 3.13938 0.00210 -0.00247 -3.13976 -3.13936 -0.00209 0.00249 3.13977 -0.00003 3.14159 3.14156 -0.00001 0.00003 -3.14158 -3.14154 0.00002 0.00000 -0.00002 0.00001 0.00005 0.00002 0.00002 -0.00022 0.00019 -0.00008 0.00004 0.00004 -0.00017 -0.00001 -0.00003 -0.00001 -0.00003 0.00009 -0.00002 -0.00006 -0.00006 0.00000 0.00000 0.00008 0.00001 -0.00006 -0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00003 0.00003 -0.00005 -0.00006 0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00005 -0.00003 -0.00003 -0.00003 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 -0.00001 -0.00009 0.00001 0.00001 -0.00004 0.00010 -0.00008 0.00000 0.00000 0.00001 -0.00006 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00002 0.00000 -0.00007 0.00011 -0.00004 0.00007 0.00007 -0.00014 -0.00013 0.00009 0.00004 0.00002 0.00002 -0.00005 0.00000 0.00011 -0.00011 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00010 0.00007 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00007 0.00004 0.00004 -0.00007 0.00005 -0.00008 0.00003 -0.00004 0.00003 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00011 0.00014 -0.00014 -0.00011 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00005 -0.00005 -0.00001 0.00009 0.00005 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00011 0.00004 0.00004 -0.00054 0.00041 -0.00015 0.00010 0.00010 -0.00038 -0.00001 -0.00007 0.00000 -0.00007 0.00020 -0.00006 -0.00014 -0.00014 0.00002 0.00002 0.00018 0.00005 -0.00012 -0.00001 -0.00010 0.00026 0.00001 -0.00026 0.00012 0.00012 -0.00034 -0.00021 0.00026 -0.00004 -0.00005 -0.00004 0.00009 0.00012 -0.00017 0.00005 -0.00009 0.00021 -0.00012 -0.00009 0.00021 -0.00012 -0.00004 0.00028 -0.00024 -0.00012 -0.00012 0.00024 -0.00008 0.00008 -0.00001 -0.00008 0.00008 -0.00001 -0.00002 0.00032 -0.00030 0.00001 -0.00001 0.00000 0.00004 -0.00016 0.00012 0.00026 0.00011 -0.00022 -0.00037 0.00208 0.00224 -0.00223 -0.00207 0.00088 -0.00016 0.00088 -0.00016 -0.00014 0.00001 -0.00014 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00047 -0.00115 0.00053 -0.00015 0.00045 0.00113 -0.00055 0.00012 0.00012 0.00011 -0.00003 -0.00004 -0.00035 -0.00043 0.00033 0.00025 0.00039 0.00043 -0.00029 -0.00024 0.00001 0.00001 0.00002 0.00001 0.00031 0.00039 0.00016 0.00024 -0.00033 -0.00037 -0.00018 -0.00022 0.00004 0.00000 0.00006 0.00002 -0.00003 0.00000 -0.00003 0.00001 -0.00009 -0.00002 0.00002 0.00002 0.00004 0.00004 -0.00058 0.00051 -0.00023 0.00010 0.00010 -0.00036 -0.00006 -0.00007 -0.00006 -0.00007 0.00019 -0.00005 -0.00011 -0.00011 0.00002 0.00002 0.00014 0.00005 -0.00016 -0.00003 -0.00009 0.00019 0.00012 -0.00031 0.00019 0.00019 -0.00048 -0.00035 0.00035 0.00000 -0.00003 -0.00002 0.00005 0.00012 -0.00006 -0.00006 -0.00007 0.00015 -0.00009 -0.00007 0.00015 -0.00009 -0.00001 0.00018 -0.00017 -0.00008 -0.00008 0.00016 -0.00004 0.00012 -0.00008 -0.00004 0.00012 -0.00008 0.00003 0.00025 -0.00028 -0.00003 0.00001 0.00002 0.00007 -0.00019 0.00013 0.00028 0.00013 -0.00023 -0.00038 0.00219 0.00238 -0.00237 -0.00218 0.00092 -0.00017 0.00092 -0.00017 -0.00014 0.00001 -0.00014 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00056 -0.00120 0.00048 -0.00016 0.00054 0.00118 -0.00050 0.00013 0.00012 0.00011 -0.00003 -0.00004 -0.00032 -0.00039 0.00032 0.00025 0.00036 0.00040 -0.00028 -0.00024 0.00001 0.00001 0.00002 0.00001 0.00033 0.00040 0.00015 0.00022 -0.00035 -0.00039 -0.00017 -0.00021 0.00004 0.00000 0.00006 0.00002 -0.00003 0.00000 -0.00003 0.00001 2.63865 1.92154 1.91820 2.64041 1.91886 1.91886 2.83889 2.71201 2.67208 2.68603 2.68602 2.69297 2.66321 2.07176 2.66321 2.07176 2.67341 2.07211 2.69349 2.69349 2.07383 2.07383 2.66292 2.07423 2.67334 2.06905 2.07216 2.09077 2.11050 2.08191 2.10925 2.10925 2.06432 2.09419 2.11522 2.07377 2.11686 2.11684 2.04948 2.09302 2.10708 2.08309 2.12324 2.07643 2.08347 2.12324 2.07642 2.08348 2.12589 2.06337 2.09392 2.10915 2.10915 2.06488 2.10273 2.09266 2.08778 2.10273 2.09266 2.08778 2.10401 2.08400 2.09517 2.07617 2.10154 2.10547 2.10343 2.08354 2.09621 -0.00050 3.14110 -3.14074 0.00086 -3.12707 0.01497 -0.01481 3.12724 -1.56699 1.57052 1.57470 -1.57098 0.00011 -3.14149 -3.14157 0.00001 3.14149 -0.00011 -0.00001 3.14158 -3.13422 -0.00293 0.01130 -3.14059 3.13422 0.00286 -0.01130 3.14052 3.14157 -0.00004 -0.00002 3.14156 -0.00468 3.13253 -3.13593 0.00127 0.00467 -3.13255 3.13600 -0.00123 0.00000 3.14157 -3.14158 -0.00001 3.13971 0.00249 -0.00232 -3.13954 -3.13971 -0.00247 0.00232 3.13956 0.00001 3.14159 -3.14157 0.00001 0.00000 -3.14158 -3.14157 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000039 0.003491 0.000711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.079223e-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 R27 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 5 23 24 9 25 26 4 5 8 6 7 12 10 15 11 16 13 17 10 11 18 19 14 20 14 21 22 1.3964 1.0168 1.0151 1.3972 1.0154 1.0154 1.5026 1.4349 1.4141 1.4213 1.4213 1.4252 1.4093 1.0964 1.4093 1.0964 1.4146 1.0965 1.4254 1.4254 1.0974 1.0974 1.4091 1.0976 1.4148 1.0949 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 23 9 9 25 4 4 5 3 3 6 1 1 3 4 4 10 4 4 11 3 3 13 2 2 10 6 6 9 7 7 9 5 5 14 8 8 14 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 24 25 26 26 5 8 8 6 7 7 3 12 12 10 15 15 11 16 16 13 17 17 10 11 11 9 18 18 9 19 19 14 20 20 14 21 21 13 22 22 119.7817 120.916 119.3022 120.8405 120.8404 118.3044 120.0083 121.1733 118.8184 121.289 121.2871 117.4237 119.9143 120.7303 119.3554 121.6565 118.9622 119.379 121.6566 118.9616 119.3796 121.8052 118.2124 119.9824 120.8498 120.85 118.3002 120.4799 119.8937 119.6259 120.48 119.8939 119.6256 120.5491 119.3904 120.0605 118.9579 120.4084 120.6337 120.514 119.3893 120.0967 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 23 24 24 25 25 26 26 5 5 8 8 4 4 8 8 4 4 5 5 3 3 7 7 3 3 6 6 1 1 3 3 4 4 15 15 4 4 16 16 3 3 17 17 2 2 11 11 2 2 10 10 5 5 20 20 8 8 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 5 5 5 5 9 9 9 9 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 3 12 3 12 10 11 10 11 6 7 6 7 1 12 1 12 13 17 13 17 10 15 10 15 11 16 11 16 14 20 14 20 9 18 9 18 9 19 9 19 14 21 14 21 6 18 6 18 7 19 7 19 13 22 13 22 12 22 12 -0.0447 179.9644 -179.9377 0.0713 -179.2937 0.7218 -0.713 179.3025 -89.8342 89.994 90.1712 -90.0006 0.0145 -179.9944 -179.9908 0.0003 179.9945 -0.006 -0.0002 179.9993 -179.5455 -0.0988 0.6199 -179.9334 179.5467 0.0965 -0.6186 179.9311 179.9917 -0.0083 0.0007 180.0006 -0.2499 179.5029 -179.6943 0.0584 0.2474 -179.5046 179.6954 -0.0566 -0.0009 179.9982 -180.0004 -0.0013 179.8734 0.1201 -0.1417 -179.8951 -179.8722 -0.1195 0.1429 179.8956 -0.0018 179.9996 -180.0018 -0.0003 0.0019 -179.9996 -179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:13,14,8,12,6,7,10,11,4,9,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s2;s6s9;s7s9;s5;s8;s12s13;s6;s7;s8;s10;s11;s12;s13;s14;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.224695 0.000000 2.447471 5.646862 0.000000 2.881206 4.200258 1.446604 0.000000 1.413848 6.486031 1.396789 2.479942 0.000000 3.516480 3.705458 2.460816 1.394728 3.335734 0.000000 3.518481 3.705295 2.460849 1.394917 3.336585 2.416004 0.000000 3.718124 6.437544 1.396734 2.448191 2.415975 3.301029 3.300558 0.000000 4.958556 1.410556 4.236306 2.789702 5.105991 2.416067 2.416039 5.059895 0.000000 4.528658 2.429784 3.739261 2.415811 4.592115 1.394848 2.789728 4.549796 1.394933 0.000000 4.530226 2.429513 3.739428 2.416081 4.592817 2.789900 1.394954 4.549641 1.394951 2.416104 0.000000 2.417387 7.856329 2.419366 3.753338 1.395039 4.583397 4.584471 2.789715 6.464515 5.904118 5.905042 0.000000 4.203456 7.816364 2.419395 3.732473 2.789826 4.558286 4.558295 1.395034 6.428189 5.871328 5.871506 2.415875 0.000000 3.698392 8.439941 2.793573 4.239938 2.416067 5.082526 5.083123 2.415983 7.029437 6.445901 6.446504 1.394778 1.394749 0.000000 3.673125 4.572819 2.696275 2.165092 3.401286 1.087481 3.407774 3.376643 3.395156 2.145178 3.877276 4.469249 4.450652 4.908531 0.000000 3.676515 4.572592 2.696363 2.165345 3.402776 3.407806 1.087506 3.375876 3.395135 3.877129 2.145219 4.471218 4.450716 4.909660 4.317207 0.000000 4.610124 6.164877 2.167264 2.675373 3.408943 3.361407 3.360323 1.087669 4.869415 4.424372 4.423770 3.877239 2.143792 3.394141 3.519149 3.517375 0.000000 5.274694 2.670769 4.606413 3.396139 5.394243 2.147391 3.876676 5.353055 2.162274 1.087006 3.405813 6.659674 6.626442 7.194158 2.455065 4.964110 5.191215 0.000000 5.277082 2.670382 4.606596 3.396433 5.395266 3.876824 2.147540 5.352742 2.162313 3.405815 1.086981 6.661086 6.626645 7.195055 4.964233 2.455172 5.190212 4.311906 0.000000 2.649721 8.603441 3.409434 4.639912 2.163446 5.408517 5.409978 3.876686 7.242679 6.686997 6.688240 1.087046 3.395550 2.146322 5.254086 5.256761 4.964128 7.404132 7.406096 0.000000 5.289534 8.527256 3.403334 4.601188 3.875928 5.361503 5.361277 2.154379 7.174235 6.625275 6.625280 3.400049 1.086101 2.153941 5.217915 5.217556 2.463967 7.340795 7.340717 4.290145 0.000000 4.569704 9.525963 3.879712 5.326051 3.400418 6.142855 6.143595 3.400185 8.115484 7.515412 7.516145 2.154172 2.153881 1.086140 5.903219 5.904617 4.287887 8.236616 8.237743 2.468431 2.480501 0.000000 1.010400 5.341766 2.677003 2.561242 2.119829 3.037073 3.037445 4.063740 4.149661 3.814949 3.815231 3.339958 4.814085 4.527150 3.379339 3.379898 4.791460 4.560611 4.561033 3.658023 5.887123 5.467386 0.000000 1.011643 7.086704 3.354406 3.892730 2.106122 4.470581 4.471940 4.519241 5.874471 5.446506 5.447614 2.607821 4.773695 3.997047 4.531170 4.533525 5.481835 6.128966 6.130714 2.403918 5.843143 4.693464 1.745264 0.000000 6.750633 1.011364 6.214906 4.787101 7.039013 4.518224 4.022666 6.989890 2.107227 3.343076 2.635006 8.403207 8.362096 8.988828 5.458386 4.714964 6.698175 3.677916 2.444007 9.137799 9.059181 10.070271 5.859520 7.589645 0.000000 6.750029 1.011270 6.215048 4.787180 7.038886 4.022990 4.518106 6.990208 2.107173 2.635449 3.342810 8.402965 8.362267 8.988770 4.715422 5.458193 6.698707 2.444671 3.677459 9.137358 9.059452 10.070138 5.859510 7.589221 1.751103 0.000000 1.8891746 0.3783795 0.3552888 -9.89178 -9.88934 -9.88932 -9.88706 -9.88349 -9.88299 -9.88081 -9.87989 -9.87311 -0.83399 -0.82460 -0.76986 -0.74880 -0.69116 -0.67359 -0.65056 -0.63393 -0.55679 -0.55506 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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|V|V|V|V -13.99867 -13.98685 -9.94030 -9.92948 -9.89181 -9.89178 -9.88934 -9.88932 -9.88706 -9.88349 -9.88299 -9.88081 -9.87989 -9.87311 -0.83399 -0.82460 -0.76986 -0.74880 -0.69116 -0.67359 -0.65056 -0.63393 -0.55679 -0.55506 -0.53715 -0.51510 -0.47592 -0.46856 -0.45920 -0.45582 -0.42167 -0.39353 -0.39152 -0.37951 -0.37614 -0.36948 -0.36615 -0.33812 -0.32590 -0.32522 -0.29957 -0.29904 -0.28039 -0.26016 -0.25557 -0.22063 -0.20606 -0.16715 -0.15809 -0.03041 -0.01336 -0.00600 0.00489 0.06325 0.07716 0.09976 0.11185 0.11785 0.12153 0.13204 0.13281 0.14892 0.15720 0.16251 0.16298 0.17108 0.17904 0.18331 0.20949 0.22307 0.22473 0.23453 0.24762 0.25179 0.28021 0.28460 0.29461 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0.08082 0.21192 0.00876 0.23325 0.12089 0.06231 -0.01172 -0.08008 0.04753 -0.44626 0.21479 -0.10300 -0.02925 0.02826 -0.15735 2.58523 0.00460 -0.05068 -0.48072 -1.22475 -0.49714 -0.09197 0.04552 -0.01757 -0.77349 0.02479 0.48625 -0.03243 -0.42286 -0.26839 -0.22883 0.11309 0.12913 -0.26952 0.19457 0.18343 0.10192 0.06172 -0.05865 -0.31200 0.47870 -0.17900 -0.03005 -0.02013 0.02581 0.02679 0.01513 0.01422 -0.01663 0.01558 0.00008 -0.00156 -0.01459 0.01100 -0.01225 -0.02507 0.00014 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.15902 0.83140 0.80856 0.76414 0.98101 0.94470 1.22908 0.21335 0.19260 0.57953 1.15902 0.83143 0.80877 0.75808 0.94213 1.23580 0.97779 0.20193 0.58621 0.20612 1.17419 0.81380 0.74805 0.38245 0.91986 0.92120 0.82798 -0.13820 -0.07860 0.25012 1.17422 0.81385 0.74795 0.41858 0.92596 0.81179 0.92144 -0.13737 0.25448 -0.18446 1.17439 0.81387 0.76509 0.33978 0.93535 0.85229 0.79175 -0.12549 -0.03451 0.18521 1.17437 0.81397 0.75321 0.52917 0.92708 0.75797 0.94127 0.06175 0.24106 0.17698 1.17438 0.81397 0.75321 0.52925 0.92701 0.75794 0.94121 0.06170 0.24119 0.17702 1.17438 0.81397 0.75460 0.52155 0.93288 0.93328 0.76002 0.08304 0.15400 0.24898 1.17441 0.81407 0.76996 0.29361 0.82733 0.78656 0.96197 -0.07925 0.18038 -0.22801 1.17427 0.81411 0.74470 0.52000 0.92896 0.81330 0.91657 0.13988 0.26792 0.09736 1.17427 0.81411 0.74471 0.52008 0.92895 0.81325 0.91656 0.14000 0.26794 0.09736 1.17427 0.81407 0.74451 0.52712 0.91078 0.93384 0.81408 0.08713 0.15842 0.27292 1.17433 0.81417 0.74943 0.50070 0.92012 0.93061 0.78992 0.00813 0.12079 0.26085 1.17439 0.81411 0.75541 0.51262 0.94240 0.92108 0.75894 0.14012 -0.03604 0.24503 0.51905 0.22971 0.51905 0.22975 0.51980 0.23321 0.51989 0.25761 0.51990 0.25758 0.52023 0.26094 0.52128 0.25339 0.52159 0.25471 0.49439 0.18365 0.49967 0.20829 0.49819 0.20209 0.49823 0.20207 2.9755 1.6817 0.0064 3.4178 -61.9421 -76.9153 -79.9752 -2.1081 -0.0023 0.0122 11.0021 -3.9711 -7.0310 -2.1081 -0.0023 0.0122 87.0894 17.8929 -0.0132 -30.4304 7.1575 -0.0075 29.3264 -2.7653 0.0698 -0.0964 -2589.8138 -454.3114 -318.3033 -11.0396 0.0719 -26.1765 0.3158 -0.0272 -0.1357 -656.5696 -580.1025 -174.6316 -0.1279 -0.0545 -1.6972 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 0 172.1418 AuxInfo=1/0/N:13,14,8,12,6,7,10,11,4,9,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s2;s6s9;s7s9;s5;s8;s12s13;s6;s7;s8;s10;s11;s12;s13;s14;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.303054 0.000000 2.450930 5.778158 0.000000 2.884149 4.275595 1.502584 0.000000 1.396359 6.618462 1.434867 2.544239 0.000000 3.544736 3.740187 2.548782 1.421332 3.429636 0.000000 3.547266 3.740188 2.548754 1.421328 3.430832 2.429241 0.000000 3.729816 6.616829 1.414127 2.541117 2.452505 3.432967 3.431662 0.000000 5.042328 1.397230 4.380944 2.878371 5.251124 2.460881 2.460881 5.250882 0.000000 4.581029 2.454901 3.849711 2.471648 4.704531 1.409344 2.816322 4.706321 1.425393 0.000000 4.582987 2.454904 3.849691 2.471644 4.705402 2.816320 1.409343 4.705367 1.425392 2.447438 0.000000 2.452567 8.019288 2.468855 3.846087 1.425249 4.710210 4.710994 2.815222 6.640575 6.047552 6.048161 0.000000 4.248216 8.014848 2.471731 3.849395 2.851857 4.715354 4.714319 1.414607 6.638888 6.048585 6.047776 2.451826 0.000000 3.738620 8.623254 2.845104 4.347687 2.461378 5.228945 5.228792 2.437334 7.226045 6.609467 6.609344 1.409082 1.414757 0.000000 3.690005 4.620840 2.751838 2.175169 3.472061 1.096365 3.424594 3.473908 3.449478 2.168945 3.912671 4.574773 4.580236 5.032209 0.000000 3.694307 4.620849 2.751783 2.175159 3.474147 3.424592 1.096366 3.471612 3.449483 3.912674 2.168952 4.576193 4.578336 5.031915 4.332967 0.000000 4.607135 6.320458 2.160619 2.729037 3.439463 3.458006 3.455802 1.096542 5.031975 4.553037 4.551361 3.911730 2.180337 3.434463 3.584719 3.580942 0.000000 5.340340 2.695580 4.723283 3.460209 5.514604 2.175370 3.913704 5.515238 2.186914 1.097415 3.445062 6.811209 6.810559 7.365585 2.494150 5.010060 5.327728 0.000000 5.343329 2.695580 4.723257 3.460206 5.515929 3.913703 2.175372 5.513794 2.186910 3.445060 1.097416 6.812174 6.809285 7.365392 5.010058 2.494163 5.325185 4.357261 0.000000 2.688535 8.752100 3.461977 4.725869 2.184383 5.525587 5.526838 3.912831 7.404661 6.818051 6.819063 1.097609 3.445467 2.177086 5.354865 5.357142 5.009334 7.543855 7.545485 0.000000 5.343116 8.736944 3.460059 4.723819 3.946759 5.526371 5.524875 2.183551 7.394238 6.812207 6.810992 3.445944 1.094912 2.186088 5.356805 5.354059 2.516793 7.535434 7.533485 4.352316 0.000000 4.618748 9.719827 3.941670 5.444247 3.450019 6.300665 6.300497 3.435244 8.322614 7.689761 7.689622 2.169005 2.181736 1.096587 6.040424 6.040103 4.347277 8.419350 8.419128 2.497036 2.522571 0.000000 1.016845 5.380479 2.641800 2.496920 2.096256 2.996902 2.999525 4.044688 4.181825 3.812610 3.814671 3.370115 4.834439 4.553608 3.337610 3.341778 4.746380 4.579354 4.582405 3.701125 5.913475 5.506451 0.000000 1.015058 7.131792 3.377329 3.898305 2.106327 4.490696 4.492849 4.553947 5.929771 5.476424 5.478186 2.669785 4.848655 4.070310 4.547707 4.551463 5.502529 6.169931 6.172713 2.472445 5.929843 4.777687 1.753461 0.000000 6.846513 1.015394 6.358700 4.874704 7.185965 4.562944 4.072481 7.179830 2.106634 3.377382 2.672008 8.580537 8.571865 9.185175 5.514476 4.780694 6.863181 3.707850 2.480179 9.301579 9.279420 10.277326 5.919162 7.651718 0.000000 6.845528 1.015394 6.358706 4.874703 7.185532 4.072476 4.562944 7.180295 2.106634 2.672002 3.377384 8.580209 8.572288 9.185235 4.780680 5.514483 6.864012 2.480175 3.707850 9.301016 9.280083 10.277397 5.918158 7.650758 1.743497 0.000000 1.8709292 0.3601503 0.3392820 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 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= 5467 LenP2D= 18788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.88D-04 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -572.961293178165 -573.054776729033 -0.093483550868 -573.200740991672 -0.145964262639 -573.200438231291 0.000302760381 -573.210742860596 -0.010304629304 -573.211309915826 -0.000567055230 -573.211331749995 -0.000021834170 -573.211340546614 -0.000008796619 -573.211320810518 0.000019736096 -573.211320927517 -0.000000116999 -573.211321095031 -0.000000167513 -573.211321203420 -0.000000108389 -573.211321216257 -0.000000012837 -573.211321216685 -0.000000000428 -573.211321216773 -0.000000000088 -573.211321216784 -0.000000000011 -573.211321217 16 5.709926632018e+02 -2.949788034624e+03 9.974149696414e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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. 1.17064431e+00 6.61621609e-01 2.53642300e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004862183 -0.011208027 0.000033587 -0.011076850 -0.000023117 0.000038954 -0.006136333 -0.015519536 -0.000013410 0.000325015 0.003439315 0.000175580 0.009414622 0.037177253 -0.000061979 0.008222391 0.001260221 -0.009496113 0.008259606 0.001250415 0.009414197 -0.004994696 -0.005390591 -0.000004573 0.038354116 0.001003917 0.000044175 -0.003978834 -0.000291559 -0.016802618 -0.004130004 -0.000372675 0.016738857 -0.018132008 0.001305042 0.000034898 -0.008000397 -0.015694604 0.000008076 -0.008400656 0.002697675 -0.000020671 -0.004915084 -0.000171124 -0.003208505 -0.004921442 -0.000189003 0.003189247 0.006078540 -0.002304451 -0.000001992 0.005003821 -0.000061834 -0.005035551 0.005007130 -0.000076381 0.005047549 -0.002275402 0.006734735 0.000006594 -0.003110153 -0.005914920 -0.000008407 -0.006840416 0.000193638 0.000000080 0.005014852 -0.000623066 -0.000005821 -0.001003638 0.002790598 0.000005118 0.003524635 -0.000009890 0.001508678 0.003573367 -0.000002030 -0.001585951 0.038354116 0.008480596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.222089410086 -573.222132700592 -0.000043290506 -573.222127034737 0.000005665854 -573.222134444305 -0.000007409567 -573.222134041902 0.000000402402 -573.222134257490 -0.000000215588 -573.222134184881 0.000000072609 -573.222134375345 -0.000000190464 -573.222134382961 -0.000000007616 -573.222134383140 -0.000000000178 -573.222134383173 -0.000000000033 -573.222134383189 -0.000000000015 -573.222134383 12 5.701689211099e+02 -2.922419756841e+03 9.842087262803e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.006432 -13.991582 -9.948103 -9.935377 -9.897493 -9.897455 -9.896640 -9.895578 -9.895563 -9.892022 -9.888515 -9.885655 -9.884620 -9.878112 -0.838070 -0.826638 -0.759744 -0.740005 -0.681344 -0.667347 -0.644658 -0.630776 -0.553464 -0.550306 -0.533852 -0.514413 -0.471634 -0.469653 -0.458636 -0.456736 -0.425055 -0.392266 -0.384799 -0.375046 -0.371752 -0.365444 -0.362001 -0.335379 -0.328066 -0.321461 -0.299967 -0.293094 -0.279424 -0.262599 -0.255709 -0.218415 -0.204297 -0.168870 -0.156950 -0.031830 -0.016843 -0.013079 0.000007 0.057869 0.075169 0.098776 0.106040 0.108104 0.121474 0.121755 0.129093 0.147372 0.153966 0.159643 0.161421 0.166178 0.171883 0.177997 0.209949 0.220342 0.221000 0.232994 0.237137 0.246130 0.273800 0.286353 0.290965 0.295104 0.311118 0.313369 0.319910 0.325236 0.326866 0.340627 0.353728 0.359792 0.363463 0.376407 0.380667 0.392869 0.395633 0.398853 0.409597 0.414537 0.418081 0.420475 0.426484 0.433102 0.437815 0.446840 0.459674 0.465775 0.483336 0.483888 0.505496 0.512433 0.513373 0.530373 0.553052 0.587264 0.611592 0.617936 0.628374 0.645280 0.651006 0.670160 0.677802 0.678085 0.695809 0.716475 0.736843 0.766532 0.804451 0.810283 0.852518 0.887412 0.916566 0.924214 0.941227 0.947836 0.953283 0.972241 1.016248 1.019084 1.050548 1.073966 1.104095 1.118529 1.134838 1.179179 1.190373 1.204580 1.224712 1.237938 1.294448 1.342301 1.427877 1.430673 1.489818 1.508938 22.275704 22.443250 22.552311 22.584630 22.595361 22.610548 22.664091 22.679884 22.704411 22.719287 22.792742 22.803059 31.495120 31.520510 22.047166 22.046730 15.958048 15.956705 15.955411 15.954268 15.955017 15.954450 15.955993 15.953874 15.956300 15.955074 15.955088 15.956194 1.846954 1.823742 1.574286 1.550673 1.615653 1.592935 1.671544 1.716575 1.549184 1.383246 1.473561 1.514880 1.171461 1.378963 1.276851 1.401298 1.499889 1.288344 1.401835 1.330611 1.412801 1.185732 1.270249 1.067508 1.432402 1.086359 1.391055 1.341859 1.495497 1.289741 1.203910 1.127120 1.178351 1.502901 1.476174 1.336991 1.436604 1.600784 1.547624 1.268910 1.294018 1.158155 1.193264 1.702834 1.748721 1.254764 1.234724 1.063385 1.130011 1.181714 1.257371 1.371766 1.333177 1.346646 1.177281 1.581136 0.858416 0.949361 1.674087 1.130117 1.218163 1.243728 1.230847 1.471874 1.693788 1.249704 1.356756 1.475052 1.262560 1.718627 1.415160 1.700870 1.463415 1.757976 1.505111 1.951569 1.969541 1.790882 2.046823 2.062125 1.630967 2.125121 1.675334 2.084286 2.137454 2.235559 2.207222 2.399209 1.567432 2.147265 1.940027 2.026446 1.735807 2.092050 1.973944 2.034844 2.121154 2.304029 2.573330 2.793137 2.600657 1.976643 1.774337 2.729095 2.310039 2.871324 2.637877 2.354409 2.792783 2.582678 2.616171 2.979180 3.047473 2.981819 2.979280 2.843251 3.011939 3.093839 2.910754 2.951447 3.091561 3.109929 2.736535 2.552466 2.751108 2.859781 2.475570 2.678552 2.833676 2.771232 2.691392 2.686957 3.296042 3.456034 3.189404 3.066346 57.411771 57.406395 57.408930 57.408113 57.407647 57.401417 57.400419 57.393579 57.396462 57.395729 57.379562 57.384397 80.070811 80.071065 5.701689211099D+02 PT617.900S 2017-04-17T03:46:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.703395 -0.707298 0.179155 0.253547 0.302271 -0.376828 -0.376869 -0.376693 0.498966 -0.417086 -0.417238 -0.437150 -0.269034 -0.228074 0.251234 0.251198 0.246990 0.222509 0.222522 0.218824 0.225327 0.223705 0.321965 0.292035 0.299723 0.299693 0.00000 -9.89745 -9.89664 -9.89558 -9.89556 -9.89202 -9.88851 -9.88566 -9.88462 -9.87811 -0.83807 -0.82664 -0.75974 -0.74000 -0.68134 -0.66735 -0.64466 -0.63078 -0.55346 -0.55031 -0.53385 -0.51441 -0.47163 -0.46965 -0.45864 -0.45674 -0.42505 -0.39227 -0.38480 -0.37505 -0.37175 -0.36544 -0.36200 -0.33538 -0.32807 -0.32146 -0.29997 -0.29309 -0.27942 -0.26260 -0.25571 -0.21841 -0.20430 -0.16887 -0.15695 -0.03183 -0.01684 -0.01308 0.00001 0.05787 0.07517 0.09878 0.10604 0.10810 0.12147 0.12176 0.12909 0.14737 0.15397 0.15964 0.16142 0.16618 0.17188 0.17800 0.20995 0.22034 0.22100 0.23299 0.23714 0.24613 0.27380 0.28635 0.29097 0.29510 0.31112 0.31337 0.31991 0.32524 0.32687 0.34063 0.35373 0.35979 0.36346 0.37641 0.38067 0.39287 0.39563 0.39885 0.40960 0.41454 0.41808 0.42047 0.42648 0.43310 0.43782 0.44684 0.45967 0.46578 0.48334 0.48389 0.50550 0.51243 0.51337 0.53037 0.55305 0.58726 0.61159 0.61794 0.62837 0.64528 0.65101 0.67016 0.67780 0.67808 0.69581 0.71648 0.73684 0.76653 0.80445 0.81028 0.85252 0.88741 0.91657 0.92421 0.94123 0.94784 0.95328 0.97224 1.01625 1.01908 1.05055 1.07397 1.10409 1.11853 1.13484 1.17918 1.19037 1.20458 1.22471 1.23794 1.29445 1.34230 1.42788 1.43067 1.48982 1.50894 22.27570 22.44325 22.55231 22.58463 22.59536 22.61055 22.66409 22.67988 22.70441 22.71929 22.79274 22.80306 31.49512 31.52051 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00643 -13.99158 -9.94810 -9.93538 -9.89749 -9.89745 -9.89664 -9.89558 -9.89556 -9.89202 -9.88851 -9.88566 -9.88462 -9.87811 -0.83807 -0.82664 -0.75974 -0.74000 -0.68134 -0.66735 -0.64466 -0.63078 -0.55346 -0.55031 -0.53385 -0.51441 -0.47163 -0.46965 -0.45864 -0.45674 -0.42505 -0.39227 -0.38480 -0.37505 -0.37175 -0.36544 -0.36200 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.15902 0.83139 0.80968 0.76194 0.98219 0.95161 1.22288 0.21856 0.18449 0.56793 1.15902 0.83143 0.80941 0.75630 0.94694 1.23113 0.97889 0.19453 0.57596 0.21442 1.17428 0.81390 0.74289 0.44343 0.88909 0.90465 0.82492 -0.13027 -0.07129 0.25616 1.17431 0.81395 0.74256 0.47579 0.89996 0.80560 0.90498 -0.12846 0.26247 -0.16581 1.17444 0.81393 0.76446 0.36493 0.92415 0.85034 0.77860 -0.13189 -0.03325 0.19328 1.17442 0.81401 0.75345 0.54512 0.91764 0.75000 0.93284 0.04932 0.24737 0.16775 1.17442 0.81401 0.75345 0.54511 0.91764 0.74999 0.93284 0.04933 0.24735 0.16774 1.17442 0.81401 0.75428 0.54168 0.92423 0.92554 0.75304 0.07008 0.15222 0.25470 1.17445 0.81413 0.76857 0.31951 0.82576 0.77635 0.95087 -0.07365 0.18500 -0.21945 1.17432 0.81416 0.74378 0.53385 0.91670 0.81258 0.90341 0.13881 0.27664 0.09260 1.17432 0.81416 0.74378 0.53386 0.91670 0.81257 0.90341 0.13881 0.27662 0.09261 1.17432 0.81413 0.74341 0.53671 0.89328 0.92504 0.81472 0.08610 0.14959 0.28186 1.17437 0.81422 0.74825 0.51512 0.90692 0.92170 0.79049 0.02235 0.11426 0.26783 1.17443 0.81415 0.75561 0.52491 0.93469 0.91198 0.75290 0.13375 -0.03897 0.24820 0.51521 0.24189 0.51521 0.24191 0.51604 0.24629 0.51525 0.27034 0.51525 0.27035 0.51556 0.27357 0.51642 0.26260 0.51697 0.26633 0.49040 0.18166 0.49733 0.20906 0.49587 0.20064 0.49587 0.20064 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.689700 -0.698030 0.152247 0.214660 0.301016 -0.351926 -0.351882 -0.364186 0.478461 -0.406840 -0.406852 -0.419153 -0.275501 -0.211657 0.242905 0.242881 0.237670 0.214404 0.214399 0.210876 0.220975 0.216702 0.327940 0.293612 0.303489 0.303489 0.00000 1.35705423e+00 7.21707812e-01 1.54904657e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4493 1.8344 0.0039 3.9067 -59.8368 -77.0495 -80.6922 -2.3357 -0.0051 -0.0054 12.6893 -4.5233 -8.1660 -2.3357 -0.0051 -0.0054 107.3416 19.0210 -0.0096 -31.5584 6.3321 0.0116 30.9948 -2.4218 0.0437 -0.1056 -2649.2665 -455.1749 -325.9112 -19.4477 -0.0077 -37.1094 0.3518 0.0096 -0.0404 -687.6918 -612.7112 -176.9588 -0.1735 -0.0442 -5.0930 0 -573.2221344 6.782E-9 8.053E-5 9.43421,-3.3629758,-6.0712343,-1.736512,-0.0038136,-0.0040433 C01 [X(C12H12N2)] 1.3570542 0.7217078 0.001549 @ -0.000010173 -0.000062804 0.000017459 -0.000044106 0.000126834 0.000000239 0.000267682 -0.000247871 0.000001467 -0.000204191 -0.000063326 -0.000000545 -0.000237852 0.000127291 -0.000019033 -0.000036460 0.000067196 -0.000054652 -0.000036503 0.000057414 0.000055883 0.000163506 0.000088895 0.000005749 -0.000173103 -0.000047320 0.000001134 0.000045787 0.000001153 0.000029147 0.000047575 -0.000000350 -0.000030333 0.000258461 0.000121399 0.000003268 -0.000123280 0.000035720 0.000001594 -0.000043997 -0.000148018 -0.000001590 0.000035139 -0.000020592 0.000012316 0.000035525 -0.000019168 -0.000013361 -0.000042607 -0.000002307 -0.000000386 0.000010579 -0.000007371 0.000000461 0.000010489 -0.000007237 -0.000000433 -0.000048525 -0.000014830 0.000000062 0.000004381 0.000005860 0.000000452 0.000034628 0.000020489 -0.000000045 -0.000019069 0.000042999 -0.000003391 0.000014895 0.000021289 -0.000005370 0.000045626 -0.000037726 -0.000008056 0.000045595 -0.000037619 0.000007966 172.1418 AuxInfo=1/0/N:13,14,8,12,6,7,10,11,4,9,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s2;s6s9;s7s9;s5;s8;s12s13;s6;s7;s8;s10;s11;s12;s13;s14;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2199 CBGUSER 000010292 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:13,14,8,12,6,7,10,11,4,9,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s2;s6s9;s7s9;s5;s8;s12s13;s6;s7;s8;s10;s11;s12;s13;s14;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-177824.inp" -scrdir="/scratch/" chk=000010292-Freq.chk nprocshared=24 mem=100GB #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 000010292 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 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| 0.000268 0.000081 0.008487 0.001966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.079668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.8199554745 164 384 164 49 49 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 0 172.1418 AuxInfo=1/0/N:13,14,8,12,6,7,10,11,4,9,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s2;s6s9;s7s9;s5;s8;s12s13;s6;s7;s8;s10;s11;s12;s13;s14;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.303054 0.000000 2.450930 5.778158 0.000000 2.884149 4.275595 1.502584 0.000000 1.396359 6.618462 1.434867 2.544239 0.000000 3.544737 3.740187 2.548782 1.421332 3.429636 0.000000 3.547267 3.740189 2.548753 1.421327 3.430833 2.429241 0.000000 3.729817 6.616828 1.414127 2.541117 2.452505 3.432967 3.431662 0.000000 5.042329 1.397230 4.380943 2.878371 5.251124 2.460881 2.460881 5.250882 0.000000 4.581029 2.454901 3.849711 2.471648 4.704531 1.409344 2.816322 4.706321 1.425393 0.000000 4.582987 2.454904 3.849691 2.471644 4.705402 2.816320 1.409343 4.705367 1.425393 2.447438 0.000000 2.452567 8.019288 2.468855 3.846088 1.425249 4.710211 4.710994 2.815223 6.640575 6.047552 6.048161 0.000000 4.248216 8.014847 2.471731 3.849396 2.851857 4.715354 4.714319 1.414607 6.638887 6.048585 6.047776 2.451827 0.000000 3.738620 8.623254 2.845105 4.347687 2.461378 5.228946 5.228792 2.437334 7.226045 6.609467 6.609344 1.409082 1.414757 0.000000 3.690005 4.620840 2.751838 2.175168 3.472061 1.096365 3.424594 3.473908 3.449478 2.168945 3.912671 4.574773 4.580236 5.032209 0.000000 3.694308 4.620848 2.751782 2.175158 3.474147 3.424592 1.096365 3.471612 3.449482 3.912673 2.168951 4.576193 4.578336 5.031916 4.332966 0.000000 4.607136 6.320458 2.160619 2.729037 3.439464 3.458006 3.455802 1.096543 5.031975 4.553036 4.551361 3.911730 2.180337 3.434464 3.584718 3.580942 0.000000 5.340340 2.695580 4.723283 3.460209 5.514604 2.175370 3.913704 5.515238 2.186914 1.097416 3.445062 6.811210 6.810559 7.365585 2.494151 5.010059 5.327728 0.000000 5.343329 2.695580 4.723257 3.460206 5.515929 3.913703 2.175372 5.513794 2.186910 3.445060 1.097416 6.812174 6.809285 7.365392 5.010057 2.494162 5.325185 4.357261 0.000000 2.688535 8.752101 3.461978 4.725869 2.184384 5.525588 5.526838 3.912832 7.404661 6.818051 6.819063 1.097609 3.445468 2.177086 5.354866 5.357143 5.009335 7.543856 7.545485 0.000000 5.343116 8.736944 3.460059 4.723819 3.946758 5.526371 5.524875 2.183551 7.394238 6.812207 6.810992 3.445944 1.094911 2.186088 5.356805 5.354060 2.516794 7.535435 7.533485 4.352315 0.000000 4.618748 9.719827 3.941670 5.444247 3.450019 6.300664 6.300497 3.435244 8.322613 7.689761 7.689621 2.169005 2.181736 1.096586 6.040424 6.040103 4.347277 8.419350 8.419128 2.497036 2.522570 0.000000 1.016845 5.380479 2.641799 2.496920 2.096256 2.996902 2.999525 4.044688 4.181825 3.812610 3.814671 3.370114 4.834439 4.553608 3.337609 3.341778 4.746380 4.579354 4.582405 3.701125 5.913475 5.506451 0.000000 1.015058 7.131792 3.377329 3.898305 2.106327 4.490697 4.492849 4.553947 5.929770 5.476424 5.478186 2.669785 4.848655 4.070310 4.547707 4.551463 5.502530 6.169931 6.172713 2.472445 5.929842 4.777686 1.753461 0.000000 6.846513 1.015394 6.358700 4.874704 7.185965 4.562944 4.072481 7.179830 2.106635 3.377381 2.672008 8.580537 8.571865 9.185175 5.514476 4.780693 6.863181 3.707850 2.480179 9.301580 9.279420 10.277326 5.919162 7.651718 0.000000 6.845529 1.015394 6.358706 4.874703 7.185533 4.072476 4.562944 7.180295 2.106634 2.672002 3.377384 8.580210 8.572288 9.185235 4.780680 5.514483 6.864012 2.480175 3.707850 9.301017 9.280084 10.277397 5.918158 7.650758 1.743497 0.000000 C12H12N2 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 0 172.1418 AuxInfo=1/0/N:13,14,8,12,6,7,10,11,4,9,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s2;s6s9;s7s9;s5;s8;s12s13;s6;s7;s8;s10;s11;s12;s13;s14;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8709290 0.3601502 0.3392820 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= 5467 LenP2D= 18788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.88D-04 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -572.990117673767 -573.075196687615 -0.085079013848 -573.211072333447 -0.135875645832 -573.211819327067 -0.000746993620 -573.221605613514 -0.009786286447 -573.222110862723 -0.000505249209 -573.222125746768 -0.000014884045 -573.222135469884 -0.000009723116 -573.222133803658 0.000001666226 -573.222133793653 0.000000010005 -573.222134063094 -0.000000269441 -573.222134178512 -0.000000115419 -573.222134195857 -0.000000017345 -573.222134196494 -0.000000000637 -573.222134196619 -0.000000000125 -573.222134196642 -0.000000000023 -573.222134197 16 5.701689230477e+02 -2.922419722556e+03 9.842087098377e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93887677. IVT= 104482 IEndB= 104482 NGot= 13421772800 MDV= 13330131104 LenX= 13330131104 LenY= 13330103767 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= 13421772372 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= 6.96D-15 1.23D-09 XBig12= 4.38D+02 1.26D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.96D-15 1.23D-09 XBig12= 6.66D+01 1.39D+00. 78 vectors produced by pass 2 Test12= 6.96D-15 1.23D-09 XBig12= 2.58D-01 6.99D-02. 78 vectors produced by pass 3 Test12= 6.96D-15 1.23D-09 XBig12= 1.01D-04 1.72D-03. 59 vectors produced by pass 4 Test12= 6.96D-15 1.23D-09 XBig12= 1.94D-08 1.76D-05. 6 vectors produced by pass 5 Test12= 6.96D-15 1.23D-09 XBig12= 1.77D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 6.96D-15 1.23D-09 XBig12= 6.78D-16 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.584 -7.616 116.345 0.010 0.031 101.200 380.231 -21.587 234.104 0.028 0.103 198.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT668.400S 2017-04-17T03:47:30.000+02:00 -14.00643 -13.99158 -9.94810 -9.93538 -9.89749 -9.89745 -9.89664 -9.89558 -9.89556 -9.89202 -9.88852 -9.88566 -9.88462 -9.87811 -0.83807 -0.82664 -0.75974 -0.74000 -0.68134 -0.66735 -0.64466 -0.63078 -0.55346 -0.55031 -0.53385 -0.51441 -0.47163 -0.46965 -0.45864 -0.45674 -0.42506 -0.39227 -0.38480 -0.37505 -0.37175 -0.36544 -0.36200 -0.33538 -0.32807 -0.32146 -0.29997 -0.29309 -0.27942 -0.26260 -0.25571 -0.21842 -0.20430 -0.16887 -0.15695 -0.03183 -0.01684 -0.01308 0.00001 0.05787 0.07517 0.09878 0.10604 0.10810 0.12147 0.12176 0.12909 0.14737 0.15397 0.15964 0.16142 0.16618 0.17188 0.17800 0.20995 0.22034 0.22100 0.23299 0.23714 0.24613 0.27380 0.28635 0.29097 0.29510 0.31112 0.31337 0.31991 0.32524 0.32687 0.34063 0.35373 0.35979 0.36346 0.37641 0.38067 0.39287 0.39563 0.39885 0.40960 0.41454 0.41808 0.42047 0.42648 0.43310 0.43782 0.44684 0.45967 0.46577 0.48334 0.48389 0.50550 0.51243 0.51337 0.53037 0.55305 0.58726 0.61159 0.61794 0.62837 0.64528 0.65101 0.67016 0.67780 0.67809 0.69581 0.71648 0.73684 0.76653 0.80445 0.81028 0.85252 0.88741 0.91657 0.92421 0.94123 0.94784 0.95328 0.97224 1.01625 1.01908 1.05055 1.07397 1.10409 1.11853 1.13484 1.17918 1.19037 1.20458 1.22471 1.23794 1.29445 1.34230 1.42788 1.43067 1.48982 1.50894 22.27570 22.44325 22.55231 22.58463 22.59536 22.61055 22.66409 22.67988 22.70441 22.71929 22.79274 22.80306 31.49512 31.52051 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.689700 -0.698031 0.152244 0.214659 0.301017 -0.351925 -0.351882 -0.364183 0.478462 -0.406839 -0.406852 -0.419154 -0.275501 -0.211657 0.242905 0.242882 0.237669 0.214404 0.214399 0.210876 0.220975 0.216703 0.327940 0.293612 0.303489 0.303489 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 N N C C C C C C C C C C C C -0.068148 -0.091053 0.152244 0.214659 0.301017 -0.109020 -0.109000 -0.126514 0.478462 -0.192435 -0.192453 -0.208278 -0.054526 0.005046 0.00000 -1.35776770e+00 7.20359797e-01 -2.24932619e-03 2.14584085e+02 -7.61561561e+00 1.16344567e+02 1.03711364e-02 3.12943713e-02 1.01199633e+02 -44.1460 -7.9326 -7.6536 -0.0003 -0.0002 0.0003 6.7751 60.1161 75.1551 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 -44.1234 60.1161 75.1492 176.7206 183.5081 253.2839 304.5851 331.5198 336.3479 358.4766 363.7692 377.9755 405.2442 440.4955 451.5248 480.3933 520.3178 556.8038 559.7943 579.9012 636.1967 686.5152 732.4911 743.8544 752.4055 812.8536 817.2271 823.1954 832.7817 843.5952 930.9727 940.1351 956.3875 963.2484 984.3964 1003.2114 1014.0611 1020.3099 1042.7263 1122.7805 1129.6276 1168.6069 1186.0129 1256.4161 1287.7308 1300.4776 1312.9529 1317.5739 1362.8607 1379.7368 1425.1151 1444.1605 1491.5010 1521.7780 1567.9145 1582.1367 1610.3573 1626.9797 1630.1791 1643.1540 3110.0089 3112.4138 3114.5582 3125.0948 3135.6524 3139.4206 3145.2688 3160.4997 3553.8734 3568.1726 3701.1369 3708.5550 3.8027 4.6350 4.3210 4.3344 4.0581 5.7574 2.3825 1.2226 1.4282 4.2160 1.0419 2.7984 2.7249 3.5215 1.0438 3.1717 4.1812 2.9861 3.8223 6.0827 6.3165 5.4234 3.7632 1.6207 2.3035 4.3876 1.2578 2.2448 3.7791 1.4984 1.3718 1.3458 1.3484 1.3005 6.1065 2.1162 1.4460 1.9325 1.9438 1.2356 1.3601 1.0528 1.0993 2.3306 1.7597 1.3694 2.8663 2.2505 4.3243 8.3035 3.5670 2.6514 2.9489 3.4399 6.7634 6.1264 2.0851 2.3239 2.0774 1.6267 1.0861 1.0878 1.0875 1.0877 1.0944 1.0955 1.0968 1.1002 1.0447 1.0448 1.1039 1.1040 0.0044 0.0099 0.0144 0.0798 0.0805 0.2176 0.1302 0.0792 0.0952 0.3192 0.0812 0.2356 0.2637 0.4026 0.1254 0.4313 0.6669 0.5455 0.7057 1.2052 1.5063 1.5060 1.1896 0.5284 0.7683 1.7081 0.4949 0.8963 1.5442 0.6283 0.7005 0.7008 0.7267 0.7109 3.4864 1.2548 0.8761 1.1853 1.2452 0.9177 1.0225 0.8471 0.9110 2.1677 1.7192 1.3645 2.9112 2.3019 4.7323 9.3133 4.2683 3.2580 3.8651 4.6935 9.7963 9.0353 3.1859 3.6244 3.2527 2.5877 6.1894 6.2086 6.2153 6.2589 6.3399 6.3616 6.3929 6.4748 7.7741 7.8376 8.9090 8.9460 0.1072 1.7445 1.8737 4.1768 2.2940 0.0201 41.9263 288.1446 168.9698 30.5518 0.0787 0.3111 0.0075 3.8467 32.1032 4.4752 10.9678 16.8727 0.1143 5.9373 0.5813 0.0599 0.3247 47.2495 46.5882 18.4730 0.0856 59.0798 5.1633 3.1873 1.7262 0.6153 0.1028 0.0857 7.5158 3.6698 0.1438 6.9336 12.4157 17.2539 16.8000 5.5199 31.3368 8.1595 7.2789 2.0286 40.3070 65.1662 7.3900 18.8479 0.5252 21.9597 143.1248 66.9433 3.0464 10.3706 31.1805 163.5587 20.0118 305.1121 13.4586 7.2201 38.2764 1.2663 43.7540 33.2932 0.9981 32.3465 55.9759 71.9731 33.4806 19.9316 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.09 0.01 0.20 -0.02 -0.01 -0.20 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.01 0.01 0.20 -0.01 -0.01 -0.20 -0.01 0.00 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 -0.02 0.02 0.35 -0.02 -0.02 -0.35 -0.02 0.00 0.00 -0.22 0.02 0.35 -0.01 -0.02 -0.35 -0.01 0.00 0.00 0.17 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 0.16 0.00 0.00 0.24 -0.01 -0.15 0.00 0.01 0.15 0.00 -0.19 -0.10 0.00 0.03 0.30 0.00 0.01 -0.11 0.00 0.01 -0.18 0.00 -0.09 -0.05 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