Gaussian 09 GINC-KIMIK2029 CBGUSER 000238654 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 262.11219999999986 0 1 AuxInfo=1/0/N:12,13,16,18,11,15,14,19,17,8,10,9,6,7,1,3,5,2,4/E:(1,2)(6,7)(11,12)(16,17,18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:26O1O1O1O1O1OO1NNNC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;s2s4;s3s5;;s11;s11;s9s13;s10s12;s14s15;s1s8s11;s8;s6s7s18;s12;s13;s16;s8;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8571.inp" -scrdir="/scratch/" chk=000238654.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 000238654 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 7 8 8 8 9 10 11 11 11 12 12 13 13 14 15 16 18 18 18 17 9 10 9 10 19 26 19 17 18 23 14 15 12 13 17 15 20 14 21 16 16 22 19 24 25 1.2146 1.2162 1.2175 1.2159 1.2154 1.3773 0.9976 1.2034 1.4032 1.4719 1.0212 1.4876 1.4865 1.3978 1.4018 1.503 1.4052 1.1006 1.4033 1.1022 1.4015 1.4002 1.1045 1.5148 1.1286 1.1207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 17 17 18 2 2 4 3 3 5 12 12 13 11 11 15 11 11 14 9 9 13 10 10 12 14 14 15 1 1 8 8 8 8 19 19 24 6 6 7 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 26 18 23 23 4 14 14 5 15 15 13 17 17 15 20 20 14 21 21 13 16 16 12 16 16 15 22 22 8 11 11 19 24 25 24 25 25 7 18 18 112.5644 118.9775 121.1025 115.1926 126.0974 116.9236 116.9782 126.0135 116.8043 117.1816 120.6098 121.1728 118.1507 119.1349 121.2528 119.6109 119.0883 120.8178 120.0928 119.2917 119.2092 121.4984 119.1113 119.3944 121.4943 118.1628 120.8736 120.9636 122.0805 123.417 114.4271 113.6844 110.2652 109.359 108.6718 108.6603 105.8955 120.5077 111.0485 128.4241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 18 18 23 23 17 17 17 23 23 23 2 2 4 4 3 3 5 5 13 13 17 17 12 12 17 17 12 12 13 13 11 11 20 20 11 11 21 21 9 9 13 13 10 10 12 12 8 8 24 24 25 25 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 17 17 17 17 18 18 18 18 18 18 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 7 18 1 11 1 11 19 24 25 19 24 25 13 16 13 16 12 16 12 16 15 20 15 20 14 21 14 21 1 8 1 8 10 16 10 16 9 16 9 16 15 22 15 22 14 22 14 22 6 7 6 7 6 7 1.4002 179.9164 8.9538 -174.1043 163.4255 -19.6326 107.0136 -15.3043 -131.3558 -48.9201 -171.2381 72.7105 -2.8689 177.4059 177.4219 -2.3033 2.2842 -177.8229 -177.9771 1.9158 -1.0047 178.5608 -177.9784 1.5871 1.2945 -178.3429 178.3578 -1.2795 125.6654 -51.2302 -51.3806 131.7238 -179.6917 0.4177 0.7355 -179.155 179.2708 -1.0105 -1.0892 178.6295 -179.849 0.262 0.4321 -179.457 179.9786 -0.1324 -0.1311 179.7578 13.9526 -167.6793 137.146 -44.4858 -108.066 70.3022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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= 8256 NPrTT= 43785 LenC2= 6977 LenP2D= 22972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.95D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00292 0.00470 0.00537 0.00548 0.01056 0.01592 0.01636 0.01653 0.01778 0.02002 0.02044 0.02059 0.02066 0.02078 0.02092 0.02238 0.03917 0.04599 0.04973 0.06412 0.09479 0.10261 0.10366 0.13796 0.15456 0.15948 0.15997 0.16153 0.16249 0.21027 0.21941 0.23492 0.23528 0.23676 0.24010 0.24840 0.24988 0.25000 0.25009 0.25120 0.25278 0.25679 0.26000 0.28229 0.29102 0.31247 0.31325 0.31957 0.33207 0.33360 0.33521 0.33865 0.34655 0.36460 0.37327 0.41301 0.42337 0.44460 0.44833 0.45345 0.45572 0.45774 0.48183 0.48826 0.50364 0.72390 0.96113 0.96655 0.97183 0.97489 1.03606 RFO step: Lambda=-9.97782269D-08. 1 2 3 0.00156838 0.00000224 0.00000000 0.00000177 0.00000094 0.00000094 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 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 2.40277 2.43178 2.43864 2.43507 2.43144 2.65675 1.87881 2.35029 2.60079 2.76731 1.93035 2.82272 2.81790 2.67197 2.67546 2.86266 2.66502 2.06745 2.65714 2.06797 2.65988 2.65647 2.06505 2.86987 2.09212 2.09288 1.92807 2.09201 2.15724 2.03374 2.17864 2.05363 2.05091 2.17575 2.05091 2.05652 2.08392 2.16899 2.03025 2.08024 2.15633 2.04658 2.08405 2.08136 2.11777 2.07817 2.06471 2.14031 2.06882 2.07208 2.14229 2.03554 2.12308 2.12456 2.12528 2.10921 2.04870 1.96762 1.93533 1.93530 1.89188 1.89120 1.83714 2.14726 1.94879 2.18713 -0.00013 3.13958 0.00585 -3.13723 -3.11343 0.02667 -3.13737 1.02093 -1.01340 -0.01655 -2.14143 2.10742 0.00603 -3.13600 -3.13581 0.00534 -0.00186 3.14087 3.14014 -0.00032 0.00230 -3.12940 3.13553 0.00383 -0.00432 3.13453 -3.13821 0.00064 -3.06477 0.07830 0.06869 -3.07142 -3.13951 0.00089 -0.00719 3.13322 -3.13875 0.00331 0.00565 -3.13548 -3.14132 -0.00136 -0.00018 3.13978 3.13845 -0.00150 -0.00195 3.14128 0.01561 -3.12792 2.16488 -0.97865 -2.13313 1.00653 -0.00008 -0.00003 -0.00003 -0.00004 -0.00003 0.00004 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00005 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00004 -0.00005 0.00000 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00000 0.00004 0.00001 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00007 0.00004 0.00003 0.00002 0.00005 0.00001 0.00002 0.00001 -0.00007 -0.00003 0.00000 0.00006 0.00007 0.00003 -0.00002 0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00001 -0.00004 0.00018 0.00011 -0.00022 0.00015 0.00006 -0.00004 -0.00002 0.00006 -0.00005 -0.00001 0.00003 -0.00010 0.00006 -0.00003 -0.00007 0.00011 -0.00005 0.00009 -0.00004 -0.00003 -0.00003 0.00006 -0.00004 0.00000 0.00004 -0.00005 0.00002 0.00003 0.00011 0.00007 -0.00018 0.00003 0.00013 -0.00007 -0.00012 -0.00007 0.00010 -0.00007 0.00017 -0.00010 -0.00001 0.00048 0.00040 0.00048 -0.00092 -0.00085 -0.00152 -0.00147 -0.00163 -0.00029 -0.00025 -0.00041 0.00014 0.00008 0.00018 0.00011 0.00028 0.00026 0.00022 0.00020 -0.00013 0.00002 -0.00013 0.00002 0.00010 -0.00016 0.00009 -0.00016 0.00074 0.00067 0.00075 0.00068 0.00007 0.00009 -0.00007 -0.00005 -0.00008 -0.00002 0.00018 0.00024 0.00004 0.00002 -0.00003 -0.00005 0.00001 0.00003 -0.00001 0.00001 -0.00158 -0.00108 -0.00148 -0.00098 -0.00147 -0.00096 -0.00006 -0.00004 -0.00004 -0.00005 -0.00004 -0.00001 -0.00005 0.00000 0.00002 -0.00010 -0.00001 0.00010 0.00009 -0.00003 0.00001 0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00011 0.00003 -0.00003 -0.00035 -0.00015 0.00007 0.00008 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00005 -0.00003 0.00005 -0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00005 -0.00004 0.00001 0.00003 0.00003 -0.00005 0.00002 -0.00007 -0.00004 0.00029 -0.00010 -0.00007 -0.00002 0.00021 -0.00007 -0.00014 0.00014 0.00000 0.00026 0.00009 0.00013 -0.00004 -0.00085 -0.00064 -0.00077 -0.00074 -0.00052 -0.00066 0.00028 0.00033 0.00025 0.00030 0.00016 0.00014 0.00028 0.00026 0.00000 0.00023 -0.00017 0.00006 -0.00011 -0.00017 0.00005 -0.00001 0.00270 0.00287 0.00253 0.00270 0.00007 0.00009 -0.00015 -0.00013 0.00019 0.00013 0.00025 0.00020 -0.00010 -0.00011 -0.00004 -0.00005 -0.00005 -0.00004 -0.00007 -0.00006 -0.00104 -0.00118 -0.00122 -0.00135 -0.00132 -0.00146 -0.00013 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00005 -0.00013 -0.00001 0.00016 0.00017 0.00000 -0.00001 0.00013 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00006 0.00004 -0.00007 -0.00017 -0.00005 -0.00015 0.00023 0.00007 -0.00005 -0.00002 0.00006 -0.00002 -0.00004 0.00004 -0.00006 0.00002 -0.00006 -0.00002 0.00008 -0.00006 0.00012 -0.00007 -0.00004 -0.00004 0.00008 -0.00005 -0.00004 0.00009 -0.00009 0.00004 0.00006 0.00014 0.00002 -0.00016 -0.00004 0.00009 0.00023 -0.00023 -0.00013 0.00008 0.00014 0.00010 -0.00024 0.00013 0.00049 0.00066 0.00057 -0.00078 -0.00088 -0.00237 -0.00211 -0.00241 -0.00103 -0.00077 -0.00107 0.00042 0.00041 0.00043 0.00042 0.00044 0.00040 0.00050 0.00046 -0.00013 0.00025 -0.00030 0.00008 -0.00001 -0.00033 0.00015 -0.00017 0.00344 0.00354 0.00328 0.00337 0.00014 0.00018 -0.00022 -0.00018 0.00011 0.00012 0.00043 0.00044 -0.00006 -0.00009 -0.00007 -0.00010 -0.00004 -0.00001 -0.00008 -0.00005 -0.00263 -0.00226 -0.00270 -0.00233 -0.00279 -0.00242 2.40264 2.43178 2.43863 2.43504 2.43145 2.65675 1.87879 2.35030 2.60074 2.76718 1.93035 2.82288 2.81807 2.67197 2.67545 2.86278 2.66499 2.06746 2.65711 2.06797 2.65987 2.65645 2.06505 2.86981 2.09215 2.09281 1.92790 2.09195 2.15709 2.03397 2.17871 2.05358 2.05089 2.17582 2.05089 2.05648 2.08396 2.16893 2.03026 2.08018 2.15630 2.04666 2.08400 2.08148 2.11770 2.07813 2.06466 2.14040 2.06877 2.07204 2.14238 2.03545 2.12311 2.12462 2.12542 2.10922 2.04854 1.96758 1.93542 1.93552 1.89166 1.89107 1.83722 2.14740 1.94889 2.18690 0.00000 3.14007 0.00651 -3.13666 -3.11421 0.02579 -3.13974 1.01882 -1.01581 -0.01758 -2.14220 2.10635 0.00645 -3.13560 -3.13538 0.00576 -0.00142 3.14127 3.14063 0.00014 0.00218 -3.12915 3.13523 0.00391 -0.00434 3.13420 -3.13806 0.00047 -3.06133 0.08184 0.07197 -3.06805 -3.13937 0.00107 -0.00741 3.13304 -3.13864 0.00343 0.00608 -3.13504 -3.14138 -0.00144 -0.00025 3.13968 3.13841 -0.00152 -0.00203 3.14123 0.01299 -3.13018 2.16219 -0.98098 -2.13592 1.00411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000020 0.009339 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.394710e-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 5 6 6 7 8 8 8 9 10 11 11 11 12 12 13 13 14 15 16 18 18 18 17 9 10 9 10 19 26 19 17 18 23 14 15 12 13 17 15 20 14 21 16 16 22 19 24 25 1.2715 1.2868 1.2905 1.2886 1.2867 1.4059 0.9942 1.2437 1.3763 1.4644 1.0215 1.4937 1.4912 1.4139 1.4158 1.5149 1.4103 1.094 1.4061 1.0943 1.4075 1.4057 1.0928 1.5187 1.1071 1.1075 -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 = 0.0001|-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 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 19 17 17 18 2 2 4 3 3 5 12 12 13 11 11 15 11 11 14 9 9 13 10 10 12 14 14 15 1 1 8 8 8 8 19 19 24 6 6 7 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 26 18 23 23 4 14 14 5 15 15 13 17 17 15 20 20 14 21 21 13 16 16 12 16 16 15 22 22 8 11 11 19 24 25 24 25 25 7 18 18 110.4705 119.8631 123.6007 116.5247 124.827 117.6643 117.5087 124.6615 117.5083 117.8302 119.3997 124.2741 116.3246 119.1892 123.5484 117.2601 119.4075 119.253 121.3393 119.0701 118.2989 122.6309 118.5346 118.7212 122.7442 116.6281 121.6433 121.7286 121.7696 120.8485 117.3818 112.7362 110.8863 110.8843 108.397 108.358 105.2601 123.0289 111.6575 125.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 26 26 18 18 23 23 17 17 17 23 23 23 2 2 4 4 3 3 5 5 13 13 17 17 12 12 17 17 12 12 13 13 11 11 20 20 11 11 21 21 9 9 13 13 10 10 12 12 8 8 24 24 25 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 19 19 17 17 17 17 18 18 18 18 18 18 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 7 18 1 11 1 11 19 24 25 19 24 25 13 16 13 16 12 16 12 16 15 20 15 20 14 21 14 21 1 8 1 8 10 16 10 16 9 16 9 16 15 22 15 22 14 22 14 22 6 7 6 7 6 -0.0072 179.8847 0.3353 -179.7501 -178.3863 1.5283 -179.7583 58.4952 -58.0637 -0.9483 -122.6948 120.7463 0.3455 -179.6798 -179.6686 0.3061 -0.1064 179.9589 179.9166 -0.0181 0.132 -179.3015 179.6528 0.2193 -0.2477 179.5952 -179.806 0.0369 -175.5984 4.4862 3.9358 -175.9796 -179.8808 0.0511 -0.4119 179.52 -179.8369 0.1896 0.3236 -179.6499 -179.9841 -0.0777 -0.0104 179.896 179.8202 -0.0861 -0.1116 179.9821 0.8946 -179.2165 124.0387 -56.0723 -122.2191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.11219999999986 AuxInfo=1/0/N:12,13,16,18,11,15,14,19,17,8,10,9,6,7,1,3,5,2,4/E:(1,2)(6,7)(11,12)(16,17,18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:26O1O1O1O1O1OO1NNNC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;s2s4;s3s5;;s11;s11;s9s13;s10s12;s14s15;s1s8s11;s8;s6s7s18;s12;s13;s16;s8;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.239263 0.000000 6.054996 7.016713 0.000000 6.481961 2.167978 6.232569 0.000000 6.963555 6.238171 2.167849 4.871237 0.000000 4.186947 6.929861 7.104083 8.103898 8.208402 0.000000 4.603200 8.371221 8.684978 9.804467 9.993768 2.242320 0.000000 2.292278 6.132371 5.168369 7.029922 6.473170 2.621029 3.651553 0.000000 5.364287 1.216182 6.037736 1.215943 5.078461 7.068290 8.673865 6.016181 0.000000 5.946761 6.038470 1.217495 5.072545 1.215392 7.190921 8.892097 5.336805 4.984957 0.000000 2.396894 4.129032 4.119545 4.726257 4.725703 4.399759 5.789375 2.443872 3.778003 3.773396 0.000000 3.500792 4.951404 2.723206 4.958177 3.571636 5.098115 6.604962 3.004548 4.283614 2.493327 1.397769 0.000000 3.003149 2.729081 4.947239 3.570997 4.961646 5.017615 6.463838 3.577030 2.495011 4.282324 1.401806 2.431918 0.000000 4.348441 2.308809 4.710366 2.309278 4.131760 6.125553 7.756365 4.756897 1.487632 3.767740 2.418067 2.795995 1.403310 0.000000 4.702111 4.711432 2.307440 4.124997 2.310314 6.195402 7.876555 4.350671 3.767002 1.486516 2.416771 1.405172 2.795843 2.403572 0.000000 5.066311 3.568386 3.568184 2.727165 2.732747 6.664436 8.405312 5.093412 2.492437 2.492664 2.817312 2.447585 2.447190 1.401525 1.400174 0.000000 1.214574 5.056213 5.099280 6.047539 6.077481 3.576832 4.520741 1.403212 4.986202 5.020372 1.503044 2.527419 2.492451 3.782972 3.807139 4.319476 0.000000 2.779237 7.216873 6.483196 8.340171 7.914050 2.385397 2.451282 1.471855 7.263551 6.756723 3.812082 4.446170 4.820773 6.097788 5.812344 6.538850 2.477201 0.000000 3.770244 7.498075 7.500938 8.788395 8.791846 1.377272 1.203444 2.500442 7.688010 7.691728 4.668027 5.425621 5.425202 6.685334 6.689300 7.257508 3.470765 1.514801 0.000000 3.747975 6.033416 2.405810 6.033213 3.898038 5.098147 6.459453 2.846190 5.383981 2.693991 2.182019 1.100561 3.436031 3.896351 2.171173 3.436597 2.768532 4.171341 5.289946 0.000000 2.861469 2.423566 6.028854 3.909077 6.040313 4.947682 6.190601 3.846051 2.705796 5.384333 2.182421 3.434000 1.102185 2.176037 3.897862 3.441293 2.702374 4.851140 5.281580 4.353082 0.000000 6.148787 3.920538 3.924809 2.434323 2.444132 7.653240 9.462546 6.172887 2.716945 2.720377 3.921763 3.450430 3.449153 2.184651 2.184387 1.104451 5.423824 7.625890 8.313315 4.348155 4.352895 0.000000 3.191148 6.206553 4.815816 6.923192 6.108562 2.371860 3.923394 1.021214 5.990235 5.000798 2.626310 2.915696 3.718241 4.715782 4.124231 4.906358 2.119517 2.118689 2.723788 2.741778 4.124296 5.927835 0.000000 2.339680 7.245274 7.038962 8.520485 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83698 -18.82662 -18.82630 -18.82462 -18.82461 -18.79400 -18.77461 -14.25179 -14.24994 -14.05934 -10.06658 -10.03984 -10.00759 -10.00664 -9.98269 -9.97818 -9.97736 -9.97623 -9.97495 -1.20431 -1.20262 -1.06573 -1.03597 -1.03439 -1.01450 -0.97847 -0.88247 -0.86857 -0.79754 -0.77820 -0.71595 -0.68966 -0.67872 -0.63130 -0.59827 -0.56520 -0.55380 -0.53746 -0.53393 -0.53079 -0.51234 -0.50878 -0.50089 -0.48959 -0.47861 -0.47148 -0.46247 -0.45269 -0.44030 -0.42870 -0.40861 -0.40006 -0.39403 -0.38622 -0.38032 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-0.62618 -0.33944 -0.02421 -0.10590 0.39968 0.47757 -0.71010 1.22672 -0.63226 -0.83613 0.33202 -0.00859 0.12183 0.04449 -0.11235 0.11774 -0.11914 -0.40988 -0.08355 -0.28169 -0.24987 0.19433 0.52099 -0.16300 0.06403 0.02980 0.02953 0.12315 -0.08068 -0.13186 -0.30484 -0.03384 -0.19595 -0.06847 -0.01199 0.01121 -0.00923 0.00900 -0.00786 -0.00128 0.02782 -0.06185 -0.00149 -0.00712 -0.00258 0.00010 0.00303 -0.02002 -0.00633 0.00018 -0.00143 0.00986 -0.00100 -0.00038 0.00052 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85923 0.97246 0.84566 1.29067 1.06143 1.05795 0.40873 0.31157 0.26397 1.13261 0.85891 0.98442 0.90549 1.24995 1.03850 1.05924 0.35715 0.22443 0.35052 1.13260 0.85892 0.98373 0.90562 1.20072 1.09875 1.04910 0.33125 0.26096 0.34631 1.13261 0.85891 0.98427 0.90694 0.93839 1.37242 1.03672 0.17209 0.42136 0.33716 1.13261 0.85891 0.98443 0.90722 0.93307 1.38163 1.03263 0.16887 0.42493 0.33450 1.13230 0.85948 0.94903 0.86960 1.22207 1.23012 1.01690 0.44311 0.48429 0.23267 1.13247 0.85920 0.97725 0.82870 1.07834 1.04278 1.28642 0.21819 0.33053 0.43086 1.15920 0.83114 0.82716 0.71982 0.93717 1.11674 1.04530 0.11747 0.36901 0.25226 1.15948 0.83052 0.90103 0.55547 0.98779 1.01164 0.98847 0.10102 0.14917 0.28063 1.15948 0.83052 0.90087 0.55704 0.98185 1.01936 0.98653 0.08569 0.16681 0.27804 1.17431 0.81387 0.75761 0.43294 0.91059 0.92656 0.78894 -0.07232 -0.31870 0.20208 1.17436 0.81391 0.75321 0.60570 0.91197 0.96359 0.74717 0.18775 0.19036 0.19615 1.17438 0.81388 0.75545 0.61775 0.90374 0.97492 0.73537 0.15895 0.21103 0.17937 1.17437 0.81388 0.76830 0.36160 0.90332 0.84065 0.84310 -0.17685 -0.13371 0.20147 1.17436 0.81389 0.76801 0.35692 0.91939 0.82057 0.84722 -0.20015 -0.09390 0.18742 1.17435 0.81394 0.75318 0.61993 0.96919 0.90839 0.74747 0.17411 0.16582 0.18179 1.17444 0.81395 0.79010 0.24014 0.90571 0.79497 0.82772 0.09195 0.11515 0.09374 1.17425 0.81429 0.72939 0.67496 0.77657 0.95327 0.93379 0.03796 0.20686 0.15419 1.17460 0.81400 0.81434 0.18788 0.85394 0.77172 0.83766 0.09019 0.15437 0.09266 0.50120 0.18279 0.49859 0.18619 0.49216 0.17504 0.48926 0.17383 0.48691 0.21707 0.49987 0.22943 0.46553 0.14051 -3.1297 -1.7813 -2.2886 4.2668 -129.5707 -127.6329 -104.3920 7.6487 11.1335 -3.3888 -9.0388 -7.1010 16.1399 7.6487 11.1335 -3.3888 37.8530 23.3425 -40.4064 -64.8295 -35.4214 -9.1073 -12.9281 1.0575 -0.1648 17.8291 -6812.0673 -2365.3291 -425.3127 286.6792 134.5042 118.1276 61.9933 120.7819 6.2716 -1455.3424 -872.7265 -394.3174 -17.0645 49.4676 8.0660 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 0 262.11219999999986 AuxInfo=1/0/N:12,13,16,18,11,15,14,19,17,8,10,9,6,7,1,3,5,2,4/E:(1,2)(6,7)(11,12)(16,17,18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:26O1O1O1O1O1OO1NNNC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;s2s4;s3s5;;s11;s11;s9s13;s10s12;s14s15;s1s8s11;s8;s6s7s18;s12;s13;s16;s8;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866436 0.000000 6.416932 7.155029 0.000000 6.354930 2.282634 6.334572 0.000000 7.241035 6.343644 2.282426 4.888086 0.000000 4.830018 8.911406 5.507876 9.510441 7.551393 0.000000 5.202841 9.916276 7.754044 10.945458 9.686281 2.330127 0.000000 2.313770 6.404215 5.054756 7.281523 6.523147 2.603951 3.668144 0.000000 5.110183 1.286845 6.109014 1.288583 5.106462 8.571224 9.852716 6.215857 0.000000 6.193383 6.109225 1.290475 5.095539 1.286665 6.273034 8.399953 5.284296 4.984008 0.000000 2.426271 4.191287 4.176198 4.817000 4.815954 4.782202 6.139293 2.471163 3.799773 3.792407 0.000000 3.725612 5.020366 2.762494 5.023202 3.646548 4.614668 6.412524 2.946068 4.294045 2.494304 1.413946 0.000000 2.801467 2.775829 5.009432 3.648310 5.025917 6.163415 7.353921 3.728544 2.499863 4.287851 1.415792 2.443180 0.000000 4.207100 2.381613 4.774257 2.381113 4.174211 7.152016 8.570880 4.904138 1.493721 3.763530 2.436506 2.800330 1.406098 0.000000 4.860885 4.775169 2.380443 4.161694 2.381288 5.901303 7.798010 4.353529 3.762101 1.491170 2.435789 1.410268 2.796740 2.393941 0.000000 5.098541 3.642669 3.644807 2.757868 2.769009 7.082829 8.806923 5.200174 2.491153 2.492861 2.860667 2.471755 2.468341 1.407546 1.405744 0.000000 1.271493 5.068540 5.197811 6.126975 6.207743 3.974975 4.880030 1.376279 4.987193 5.083971 1.514852 2.589686 2.490265 3.793071 3.859550 4.373043 0.000000 2.781328 7.463307 6.382204 8.577907 7.966335 2.420501 2.456996 1.464399 7.444694 6.713627 3.832843 4.409596 4.948199 6.225040 5.817605 6.633323 2.458796 0.000000 4.281818 8.835622 6.582460 9.760215 8.464113 1.405893 1.243719 2.483923 8.697740 7.178781 4.945398 5.170126 6.206202 7.380761 6.554693 7.572572 3.770807 1.518669 0.000000 4.147523 6.102832 2.367112 6.077483 3.923473 3.779567 5.787072 2.710003 5.386003 2.645322 2.214943 1.094048 3.459113 3.892426 2.144572 3.432440 2.891716 4.095364 4.554924 0.000000 2.431682 2.464620 6.078277 4.003225 6.098432 6.591145 7.460103 4.019612 2.726381 5.382134 2.171687 3.431536 1.094322 2.185233 3.891047 3.459861 2.653107 5.004472 6.402452 4.369187 0.000000 6.164049 3.992978 4.002610 2.442392 2.461541 8.057155 9.854727 6.273788 2.716387 2.723406 3.953446 3.464276 3.460264 2.188437 2.187696 1.092780 5.465550 7.714847 8.615650 4.327891 4.365762 0.000000 3.247863 6.843140 4.266134 7.417926 5.963020 2.102635 3.797778 1.021500 6.469544 4.686750 2.684344 2.629283 4.078767 5.052663 4.002400 5.067099 2.119817 2.126969 2.554394 2.046236 4.594541 6.087142 0.000000 2.773619 7.536407 6.977250 8.789147 8.475015 3.169387 2.763333 2.127469 7.620732 7.246241 4.192645 4.903506 5.170154 6.487179 6.283468 7.003264 2.770928 1.107100 2.143192 4.683562 5.094359 8.086216 2.878730 0.000000 2.764113 7.469217 7.053063 8.753518 8.520447 3.157748 2.771892 2.127753 7.576542 7.298654 4.193471 4.940507 5.138785 6.463337 6.313135 7.005925 2.768229 1.107504 2.142984 4.754589 5.037518 8.089257 2.869506 1.760019 0.000000 5.810635 9.882855 5.981270 10.409183 8.134602 0.994225 2.434046 3.598157 9.506175 6.879529 5.732263 5.450565 7.125675 8.068442 6.670212 7.912293 4.968756 3.293042 1.985620 4.531072 7.579364 8.848273 3.048613 3.962823 3.952682 0.000000 0.5269705 0.1870921 0.1382728 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= 195 195 195 195 195 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 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= 8256 NPrTT= 43785 LenC2= 6890 LenP2D= 22640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1035.98818148363 -1035.92210655207 0.066074931560 -1030.51432274341 5.407783808668 -1035.92866141311 -5.414338669701 -1036.37059994107 -0.441938527962 -1036.01268034450 0.357919596570 -1036.53631228438 -0.523631939884 -1036.56270962097 -0.026397336585 -1036.58037483652 -0.017665215553 -1036.58320429590 -0.002829459380 -1036.58378162513 -0.000577329232 -1036.58393210859 -0.000150483459 -1036.58401588374 -0.000083775151 -1036.58413138358 -0.000115499833 -1036.58415334065 -0.000021957078 -1036.58409507215 0.000058268503 -1036.58409136706 0.000003705092 -1036.58409549567 -0.000004128608 -1036.58409558278 -0.000000087114 -1036.58409566370 -0.000000080920 -1036.58409568550 -0.000000021794 -1036.58409568772 -0.000000002226 -1036.58409568779 -0.000000000070 -1036.58409568785 -0.000000000060 -1036.58409568783 0.000000000025 -1036.58409569 25 1.033647357045e+03 -5.168682568640e+03 1.728667338133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23130730e+00 -7.00821008e-01 -9.00398389e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.016002809 0.046931959 0.053889303 -0.048190664 0.085941133 0.005891250 -0.057456733 -0.077892178 0.016386116 0.095794178 -0.011790813 -0.022780781 0.096344615 -0.002489166 -0.024061951 0.021379490 -0.002002670 -0.021979484 -0.065973695 0.021969002 0.012594964 -0.005933387 0.005739991 0.004170633 -0.038328678 -0.060993433 0.013416689 -0.031238620 0.065846113 0.006329163 -0.006469028 0.003907829 0.000629423 -0.002015891 -0.014887077 -0.001608339 0.001008861 0.014286551 0.000337895 -0.009779620 -0.011106432 0.003769088 -0.007142418 0.012786998 0.002274963 0.016395878 -0.001785486 -0.004678660 0.007953223 -0.048911359 -0.049398240 -0.000549157 -0.008830867 0.018345996 0.041983103 -0.015227964 -0.003599320 0.002638176 0.003339418 -0.001102196 0.002535144 -0.004789618 -0.000423770 -0.006650987 0.000468961 0.001868322 0.004214673 -0.000011068 0.000057648 0.005789751 -0.006490288 -0.013369912 0.000679967 0.007677051 -0.002380786 -0.000985374 -0.001686585 0.005421985 0.096344615 0.030002611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.62298706382 -1036.62306011673 -0.000073052907 -1036.62306026774 -0.000000151009 -1036.62315200851 -0.000091740775 -1036.62313750072 0.000014507791 -1036.62315179850 -0.000014297783 -1036.62315266388 -0.000000865379 -1036.62315271495 -0.000000051064 -1036.62315273634 -0.000000021397 -1036.62315273869 -0.000000002349 -1036.62315273926 -0.000000000569 -1036.62315273931 -0.000000000047 -1036.62315273932 -0.000000000014 -1036.62315274 13 1.032317574916e+03 -5.119090335878e+03 1.704763290627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 V V V V V V V V V V V V V V V V V V V V -18.855107 -18.833573 -18.833067 -18.828030 -18.827683 -18.806965 -18.770148 -14.244222 -14.238701 -14.069185 -10.082198 -10.043508 -10.019153 -10.015915 -9.990106 -9.986927 -9.986134 -9.984526 -9.976207 -1.143699 -1.138527 -1.058768 -0.989110 -0.986676 -0.983959 -0.980614 -0.888372 -0.869178 -0.796314 -0.778021 -0.726994 -0.692142 -0.680574 -0.634469 -0.610442 -0.572079 -0.561868 -0.543024 -0.517743 -0.503498 -0.502872 -0.499718 -0.495747 -0.491361 -0.475224 -0.468596 -0.466795 -0.452515 -0.446602 -0.434610 -0.420602 -0.402325 -0.398233 -0.396382 -0.383026 -0.371891 -0.367767 -0.319042 -0.305688 -0.300982 -0.296080 -0.290563 -0.290326 -0.281988 -0.274992 -0.270752 -0.264794 -0.257480 -0.243748 -0.172219 -0.165940 -0.121279 -0.089556 -0.077349 -0.027356 -0.006386 0.010225 0.036686 0.049106 0.056716 0.067760 0.083840 0.101003 0.107237 0.111804 0.116871 0.121476 0.137587 0.143981 0.158212 0.163769 0.175716 0.191299 0.200739 0.206418 0.209083 0.210185 0.230270 0.232698 0.243375 0.253086 0.253546 0.262213 0.268640 0.275096 0.282101 0.292360 0.293580 0.300577 0.318740 0.329122 0.339069 0.345813 0.347266 0.351764 0.378223 0.382243 0.392557 0.409453 0.427332 0.442098 0.444674 0.463185 0.468649 0.491071 0.499576 0.505648 0.511336 0.518984 0.522974 0.531587 0.538962 0.547617 0.555419 0.564005 0.584661 0.605839 0.613599 0.617877 0.641157 0.646176 0.648166 0.650824 0.663626 0.694530 0.703606 0.718125 0.725972 0.744140 0.749499 0.767058 0.779575 0.790505 0.796901 0.797981 0.829445 0.843482 0.856387 0.878309 0.905685 0.920815 0.937596 0.990062 1.005201 1.029652 1.038407 1.043893 1.062961 1.077003 1.091790 1.179395 1.235198 1.264344 1.312255 1.324229 1.367911 1.394766 1.416083 1.521869 1.535021 1.546944 1.634777 1.671409 1.712791 1.752046 22.205181 22.349190 22.478813 22.503470 22.535702 22.561863 22.632198 22.638434 22.722791 31.299593 31.328218 31.470351 41.402285 41.415941 41.423586 41.486969 41.516429 41.529913 41.540347 29.116473 29.116551 29.116689 29.116512 29.116626 29.116871 29.117534 22.046684 22.046671 22.044775 15.957580 15.956566 15.953681 15.953800 15.956861 15.953065 15.953079 15.952763 15.952666 2.501548 2.503457 2.511801 2.817266 2.428024 2.819231 2.846760 2.144768 1.608529 1.902906 1.748516 1.728153 2.063504 1.941229 1.763817 1.692969 1.862168 2.377494 1.938404 1.670196 1.730503 1.672845 2.067786 1.736208 1.812203 1.152994 2.401133 2.138510 2.327499 2.189404 1.589517 1.407689 1.652681 1.588323 1.390322 2.251454 2.196639 1.477555 2.369152 1.567096 2.013089 2.200893 2.012593 2.346668 2.409779 2.473825 2.591053 2.593402 1.977969 2.403815 2.373879 2.470684 1.869326 2.289759 2.054601 2.133648 1.715075 2.634937 2.134430 3.128075 2.004826 1.399594 2.053424 1.790349 2.504345 2.282595 2.033753 2.024670 2.398541 2.572800 1.593991 1.685549 2.570802 2.188879 1.715381 1.866441 1.897561 2.496514 1.918522 1.250814 1.439980 1.460918 1.905279 1.379421 1.795992 1.475021 2.198881 1.268559 1.782246 2.131245 1.963534 1.749446 1.614342 1.781321 1.423889 2.420509 2.772196 2.405932 1.632532 2.420579 2.866362 3.003570 1.548823 2.412684 2.463357 2.362794 1.940952 2.280914 2.442662 2.170809 2.340958 3.050940 2.230009 2.802605 2.673168 2.909895 2.315528 1.994054 2.225218 2.642983 2.559416 2.492270 2.536742 2.534437 2.620309 2.558065 2.374323 2.273796 2.268847 2.543613 2.566599 2.830604 2.607831 2.605455 2.656745 2.286186 2.773826 2.547985 2.778048 2.890610 2.637189 2.546071 2.891296 2.925915 2.990302 2.935311 2.539723 2.952118 2.878918 3.063997 2.997345 2.697887 2.787229 2.763761 3.567636 3.349870 4.060782 3.014810 3.845098 4.838873 4.852832 4.795452 5.154458 5.138969 5.337077 5.374085 57.410260 57.406589 57.410146 57.409108 57.386847 57.402154 57.394574 57.399039 57.384832 80.067001 80.067035 80.072631 105.853892 105.851740 105.851128 105.843262 105.839930 105.843127 105.837038 1.032317574916D+03 PT4446.200S 2018-01-11T07:16:57.000+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 O O O O N N N C C C C C C C C C H H H H H H H -0.204105 -0.161210 -0.167962 -0.160873 -0.158787 -0.439564 -0.184736 -0.375256 0.034767 0.033807 0.384119 -0.544170 -0.524831 0.403858 0.406267 -0.508171 0.152126 -0.455523 0.208642 0.316011 0.315219 0.332797 0.336906 0.296018 0.270695 0.393957 0.00000 -18.80697 -18.77015 -14.24422 -14.23870 -14.06918 -10.08220 -10.04351 -10.01915 -10.01592 -9.99011 -9.98693 -9.98613 -9.98453 -9.97621 -1.14370 -1.13853 -1.05877 -0.98911 -0.98668 -0.98396 -0.98061 -0.88837 -0.86918 -0.79631 -0.77802 -0.72699 -0.69214 -0.68057 -0.63447 -0.61044 -0.57208 -0.56187 -0.54302 -0.51774 -0.50350 -0.50287 -0.49972 -0.49575 -0.49136 -0.47522 -0.46860 -0.46679 -0.45251 -0.44660 -0.43461 -0.42060 -0.40233 -0.39823 -0.39638 -0.38303 -0.37189 -0.36777 -0.31904 -0.30569 -0.30098 -0.29608 -0.29056 -0.29033 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2.7605 -10.0009 -9.6283 -2.6022 12.2306 8.3635 2.7605 -10.0009 17.6430 -2.4296 -4.2531 -74.5622 -48.7914 -25.7279 -12.9376 4.6384 -8.2309 -35.1151 -7656.9182 -2080.5263 -497.3667 -264.6071 -92.0990 -131.4242 -539.1069 -85.9271 -434.6450 -1354.1900 -1095.8465 -452.2292 -187.2722 22.0151 -75.3619 0 -1036.6231527 5.544E-9 3.374E-5 -7.1584365,-1.9346998,9.0931362,6.2180629,2.0523445,-7.435443 C01 [X(C9H7N3O7)] -1.5108233 -1.1165914 -0.3972082 @ 0.000013855 -0.000069871 -0.000042410 0.000000066 -0.000032638 -0.000019125 0.000015543 0.000024819 0.000017714 -0.000039948 -0.000001819 -0.000004936 -0.000028194 0.000009783 0.000013224 0.000043269 -0.000035743 -0.000015567 0.000016645 0.000029669 0.000022341 -0.000025661 -0.000043960 -0.000016038 0.000080199 0.000061670 0.000024952 0.000018411 -0.000089360 -0.000047681 0.000036689 -0.000011033 -0.000018231 -0.000005088 -0.000027263 -0.000000819 -0.000009918 0.000001875 0.000025360 -0.000062433 -0.000046044 -0.000027413 -0.000030006 0.000083273 0.000038243 0.000032790 -0.000012927 -0.000010818 -0.000068467 0.000087006 0.000034158 0.000063815 0.000044500 0.000036952 -0.000014624 0.000017852 -0.000008428 -0.000017616 0.000007555 -0.000002396 0.000017596 0.000010508 -0.000013590 -0.000001427 -0.000000237 -0.000000728 0.000027099 -0.000008271 0.000030127 -0.000033029 -0.000014422 -0.000006984 -0.000014371 -0.000005312 -0.000012606 -0.000015193 0.000020390 0.000004698 262.11219999999986 AuxInfo=1/0/N:12,13,16,18,11,15,14,19,17,8,10,9,6,7,1,3,5,2,4/E:(1,2)(6,7)(11,12)(16,17,18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:26O1O1O1O1O1OO1NNNC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;s2s4;s3s5;;s11;s11;s9s13;s10s12;s14s15;s1s8s11;s8;s6s7s18;s12;s13;s16;s8;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000238654 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H7N3O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 262.11219999999986 0 1 AuxInfo=1/0/N:12,13,16,18,11,15,14,19,17,8,10,9,6,7,1,3,5,2,4/E:(1,2)(6,7)(11,12)(16,17,18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:26O1O1O1O1O1OO1NNNC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;s2s4;s3s5;;s11;s11;s9s13;s10s12;s14s15;s1s8s11;s8;s6s7s18;s12;s13;s16;s8;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9571.inp" -scrdir="/scratch/" chk=000238654-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 000238654 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000047 0.135493 0.033636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.194254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.3863585112 204 484 204 69 69 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 0 262.11219999999986 AuxInfo=1/0/N:12,13,16,18,11,15,14,19,17,8,10,9,6,7,1,3,5,2,4/E:(1,2)(6,7)(11,12)(16,17,18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:26O1O1O1O1O1OO1NNNC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;s2s4;s3s5;;s11;s11;s9s13;s10s12;s14s15;s1s8s11;s8;s6s7s18;s12;s13;s16;s8;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866436 0.000000 6.416932 7.155028 0.000000 6.354930 2.282634 6.334571 0.000000 7.241035 6.343643 2.282426 4.888086 0.000000 4.830018 8.911406 5.507877 9.510441 7.551394 0.000000 5.202841 9.916275 7.754043 10.945457 9.686281 2.330126 0.000000 2.313770 6.404214 5.054755 7.281523 6.523146 2.603952 3.668144 0.000000 5.110183 1.286845 6.109013 1.288583 5.106461 8.571224 9.852715 6.215856 0.000000 6.193384 6.109224 1.290475 5.095539 1.286665 6.273034 8.399953 5.284295 4.984008 0.000000 2.426271 4.191287 4.176198 4.817000 4.815955 4.782202 6.139292 2.471162 3.799773 3.792408 0.000000 3.725612 5.020366 2.762494 5.023202 3.646548 4.614668 6.412524 2.946068 4.294044 2.494305 1.413947 0.000000 2.801467 2.775829 5.009432 3.648310 5.025917 6.163416 7.353920 3.728544 2.499863 4.287850 1.415792 2.443179 0.000000 4.207100 2.381612 4.774257 2.381113 4.174211 7.152017 8.570880 4.904137 1.493721 3.763530 2.436506 2.800330 1.406097 0.000000 4.860885 4.775169 2.380442 4.161694 2.381289 5.901303 7.798010 4.353528 3.762100 1.491170 2.435789 1.410268 2.796739 2.393941 0.000000 5.098541 3.642669 3.644806 2.757868 2.769009 7.082829 8.806923 5.200173 2.491153 2.492861 2.860667 2.471754 2.468341 1.407546 1.405744 0.000000 1.271494 5.068540 5.197811 6.126975 6.207744 3.974975 4.880029 1.376278 4.987193 5.083971 1.514852 2.589686 2.490265 3.793071 3.859549 4.373043 0.000000 2.781329 7.463308 6.382204 8.577907 7.966336 2.420501 2.456996 1.464400 7.444694 6.713627 3.832843 4.409596 4.948199 6.225040 5.817604 6.633323 2.458797 0.000000 4.281818 8.835622 6.582460 9.760215 8.464113 1.405892 1.243719 2.483923 8.697740 7.178781 4.945397 5.170126 6.206202 7.380761 6.554692 7.572571 3.770806 1.518668 0.000000 4.147524 6.102832 2.367112 6.077484 3.923474 3.779567 5.787071 2.710002 5.386003 2.645323 2.214943 1.094048 3.459113 3.892426 2.144572 3.432441 2.891715 4.095364 4.554924 0.000000 2.431682 2.464621 6.078276 4.003225 6.098432 6.591145 7.460103 4.019612 2.726380 5.382134 2.171686 3.431535 1.094322 2.185233 3.891046 3.459860 2.653107 5.004472 6.402452 4.369187 0.000000 6.164049 3.992977 4.002609 2.442392 2.461540 8.057155 9.854727 6.273788 2.716387 2.723406 3.953447 3.464276 3.460264 2.188437 2.187696 1.092780 5.465550 7.714847 8.615649 4.327892 4.365762 0.000000 3.247863 6.843140 4.266134 7.417925 5.963020 2.102636 3.797778 1.021499 6.469544 4.686750 2.684343 2.629283 4.078766 5.052662 4.002400 5.067099 2.119816 2.126969 2.554394 2.046235 4.594540 6.087141 0.000000 2.773618 7.536406 6.977250 8.789147 8.475015 3.169388 2.763333 2.127469 7.620731 7.246241 4.192645 4.903506 5.170153 6.487178 6.283467 7.003264 2.770927 1.107100 2.143192 4.683561 5.094358 8.086216 2.878730 0.000000 2.764113 7.469217 7.053063 8.753518 8.520448 3.157748 2.771892 2.127754 7.576542 7.298654 4.193471 4.940507 5.138785 6.463336 6.313134 7.005925 2.768229 1.107504 2.142984 4.754588 5.037518 8.089257 2.869506 1.760019 0.000000 5.810635 9.882854 5.981270 10.409182 8.134602 0.994224 2.434046 3.598157 9.506174 6.879529 5.732263 5.450565 7.125674 8.068442 6.670211 7.912293 4.968755 3.293041 1.985620 4.531071 7.579363 8.848273 3.048613 3.962823 3.952682 0.000000 C9H7N3O7 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 0 262.11219999999986 AuxInfo=1/0/N:12,13,16,18,11,15,14,19,17,8,10,9,6,7,1,3,5,2,4/E:(1,2)(6,7)(11,12)(16,17,18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:26O1O1O1O1O1OO1NNNC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;s2s4;s3s5;;s11;s11;s9s13;s10s12;s14s15;s1s8s11;s8;s6s7s18;s12;s13;s16;s8;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5269705 0.1870921 0.1382728 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= 8256 NPrTT= 43785 LenC2= 6890 LenP2D= 22640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1035.96806177800 -1035.90136066066 0.066701117344 -1030.69471717543 5.206643485228 -1035.79355233305 -5.098835157622 -1035.75105203875 0.042500294297 -1036.55976810235 -0.808716063594 -1036.57601773660 -0.016249634255 -1036.61391562645 -0.037897889851 -1036.61911996164 -0.005204335191 -1036.62227166811 -0.003151706463 -1036.62303603534 -0.000764367231 -1036.62305926350 -0.000023228164 -1036.62306710944 -0.000007845940 -1036.62314330106 -0.000076191619 -1036.62310819531 0.000035105755 -1036.62314543811 -0.000037242806 -1036.62314675419 -0.000001316076 -1036.62314748073 -0.000000726544 -1036.62314752383 -0.000000043097 -1036.62314753399 -0.000000010163 -1036.62314753475 -0.000000000755 -1036.62314753493 -0.000000000186 -1036.62314753501 -0.000000000080 -1036.62314753508 -0.000000000070 -1036.62314754 24 1.032317694651e+03 -5.119090498526e+03 1.704763297829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939955. 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= 20910 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= 1.15D-14 1.23D-09 XBig12= 6.01D+02 1.17D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.15D-14 1.23D-09 XBig12= 1.26D+03 7.93D+00. 78 vectors produced by pass 2 Test12= 1.15D-14 1.23D-09 XBig12= 1.52D+00 1.36D-01. 78 vectors produced by pass 3 Test12= 1.15D-14 1.23D-09 XBig12= 1.86D-03 4.48D-03. 75 vectors produced by pass 4 Test12= 1.15D-14 1.23D-09 XBig12= 3.97D-07 6.87D-05. 25 vectors produced by pass 5 Test12= 1.15D-14 1.23D-09 XBig12= 2.61D-11 5.83D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.23D-09 XBig12= 6.62D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 414 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.346 -0.083 181.335 -1.552 -0.920 59.149 468.382 25.318 436.652 -5.873 -3.400 88.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1490.400S 2018-01-11T07:23:25.000+01:00 -18.85511 -18.83356 -18.83306 -18.82803 -18.82768 -18.80697 -18.77015 -14.24422 -14.23870 -14.06919 -10.08220 -10.04352 -10.01915 -10.01592 -9.99011 -9.98693 -9.98613 -9.98453 -9.97621 -1.14370 -1.13852 -1.05877 -0.98911 -0.98668 -0.98396 -0.98062 -0.88838 -0.86918 -0.79631 -0.77802 -0.72700 -0.69214 -0.68057 -0.63447 -0.61044 -0.57208 -0.56187 -0.54302 -0.51774 -0.50350 -0.50287 -0.49972 -0.49574 -0.49136 -0.47523 -0.46859 -0.46680 -0.45251 -0.44660 -0.43461 -0.42061 -0.40233 -0.39823 -0.39638 -0.38303 -0.37189 -0.36777 -0.31904 -0.30569 -0.30098 -0.29608 -0.29056 -0.29032 -0.28199 -0.27499 -0.27075 -0.26479 -0.25748 -0.24375 -0.17222 -0.16594 -0.12128 -0.08956 -0.07735 -0.02736 -0.00639 0.01023 0.03669 0.04911 0.05671 0.06774 0.08383 0.10102 0.10725 0.11179 0.11687 0.12148 0.13758 0.14399 0.15821 0.16377 0.17573 0.19130 0.20072 0.20638 0.20906 0.21019 0.23024 0.23268 0.24341 0.25306 0.25350 0.26223 0.26864 0.27511 0.28208 0.29235 0.29358 0.30059 0.31875 0.32922 0.33909 0.34580 0.34726 0.35176 0.37823 0.38223 0.39257 0.40945 0.42732 0.44210 0.44467 0.46315 0.46866 0.49109 0.49956 0.50565 0.51133 0.51897 0.52297 0.53158 0.53895 0.54762 0.55542 0.56400 0.58463 0.60586 0.61358 0.61788 0.64115 0.64618 0.64815 0.65081 0.66363 0.69450 0.70359 0.71810 0.72598 0.74413 0.74947 0.76707 0.77955 0.79053 0.79690 0.79799 0.82944 0.84346 0.85640 0.87831 0.90565 0.92081 0.93758 0.99005 1.00516 1.02963 1.03839 1.04377 1.06296 1.07699 1.09172 1.17938 1.23517 1.26431 1.31227 1.32421 1.36796 1.39477 1.41605 1.52187 1.53503 1.54694 1.63478 1.67139 1.71279 1.75206 22.20518 22.34919 22.47881 22.50347 22.53571 22.56186 22.63220 22.63844 22.72279 31.29960 31.32822 31.47034 41.40229 41.41595 41.42359 41.48697 41.51643 41.52991 41.54035 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 O O O O N N N C C C C C C C C C H H H H H H H -0.265273 -0.176657 -0.194381 -0.182873 -0.177191 -0.457215 -0.202240 -0.426613 0.021603 0.020262 0.371310 -0.493445 -0.507103 0.438446 0.421785 -0.503349 0.200172 -0.387115 0.186584 0.273150 0.338794 0.341334 0.379326 0.288985 0.288752 0.402954 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 15 16 17 18 19 O O O O O O O N N N C C C C C C C C C -0.265273 -0.176657 -0.194381 -0.182873 -0.177191 -0.054261 -0.202240 -0.047287 0.021603 0.020262 0.371310 -0.220296 -0.168310 0.438446 0.421785 -0.162014 0.200172 0.190622 0.186584 0.00000 -1.67411262e+00 9.35290467e-01 -1.00549927e-01 2.16345884e+02 -8.27892788e-02 1.81334524e+02 -1.55165994e+00 -9.19594797e-01 5.91487408e+01 -6.7752 -2.7094 -0.0009 -0.0007 -0.0005 2.7863 5.4186 33.1038 48.7039 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 1.1332 33.0993 48.7029 51.8653 54.2832 60.4141 94.2388 136.5987 147.5155 156.0982 189.0121 225.1638 239.7290 277.9747 309.5073 337.8622 352.6033 443.8445 462.8121 477.6618 496.8072 504.6416 528.5112 548.7869 592.3222 599.2004 643.3232 649.8698 683.4832 692.0834 699.0883 724.7840 747.4921 756.8695 826.8279 866.7510 918.5077 941.1739 972.6162 977.7369 987.1782 1001.9129 1071.1562 1075.8066 1086.8515 1107.8888 1173.9409 1206.1935 1213.2262 1216.6631 1236.9995 1268.5461 1304.8203 1334.7396 1379.7289 1384.7953 1399.1080 1435.6066 1452.8379 1458.2285 1503.8079 1574.3923 1609.0221 1618.3808 1693.1912 2996.9744 3036.9453 3165.6914 3175.8131 3192.9853 3537.0008 3553.9610 7.8774 8.3141 12.1442 10.7074 11.8311 6.3935 5.5597 12.4694 9.3899 4.2429 4.5293 3.8437 9.0976 8.0627 11.3842 12.3606 11.5464 8.5547 5.1272 3.8276 2.2283 9.2304 5.9841 4.3577 3.2128 1.3861 4.9779 1.4676 12.2448 9.6822 2.6036 8.6123 6.1359 10.8401 5.2915 11.4662 7.1407 1.5983 1.4977 2.0267 6.1364 1.4474 1.4915 1.9208 2.8402 2.0052 5.1456 14.0800 1.0825 5.8859 1.5020 1.7500 2.4008 1.7169 10.1085 9.4573 5.5907 5.6137 2.0224 1.3524 2.2793 8.7541 8.3178 8.0906 9.4351 1.0604 1.0996 1.0919 1.0924 1.0931 1.0647 1.0780 0.0000 0.0054 0.0170 0.0170 0.0205 0.0137 0.0291 0.1371 0.1204 0.0609 0.0953 0.1148 0.3080 0.3671 0.6425 0.8313 0.8458 0.9929 0.6471 0.5145 0.3240 1.3850 0.9848 0.7732 0.6641 0.2932 1.2138 0.3652 3.3702 2.7324 0.7497 2.6655 2.0199 3.6587 2.1314 5.0753 3.5494 0.8341 0.8347 1.1415 3.5233 0.8561 1.0083 1.3098 1.9767 1.4501 4.1781 12.0694 0.9387 5.1334 1.3541 1.6592 2.4083 1.8022 11.3377 10.6854 6.4479 6.8167 2.5151 1.6943 3.0370 12.7847 12.6876 12.4851 15.9370 5.6115 5.9752 6.4471 6.4917 6.5659 7.8475 8.0224 2.3893 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