Gaussian 09 GINC-KIMIK2109 CBGUSER 000005823 EM64L-G09RevD.01 14-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 214.1172999999999 0 1 AuxInfo=1/0/N:10,11,13,14,9,12,16,15,7,8,4,6,5,1,2,3/E:(1,2)(3,4)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.1,15.1,16.1/rA:25O1O1O1NNN2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;;;s4;s9;s9;s5;s10s12;s11s12;s1s4s6;s6s7s8;s10;s11;s13;s14;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11069.inp" -scrdir="/scratch/" chk=000005823.chk nprocshared=8 mem=21GB #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 000005823 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 5 5 9 15 21 12 15 16 16 22 23 16 24 25 10 11 13 17 14 18 13 14 19 20 1.2275 1.2541 1.2542 1.4139 1.3872 1.0173 1.42 1.3797 1.3077 1.3746 1.0141 1.0142 1.377 1.0139 1.0143 1.3857 1.3856 1.3949 1.0865 1.395 1.0799 1.3948 1.3949 1.0871 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 2 2 3 15 16 16 22 16 16 24 4 4 10 9 9 13 9 9 14 5 5 13 10 10 12 11 11 12 1 1 4 6 6 7 4 4 4 5 5 5 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 15 15 15 16 16 16 15 21 21 3 12 12 16 22 23 23 24 25 25 10 11 11 13 17 17 14 18 18 13 14 14 12 19 19 12 20 20 4 6 6 7 8 8 128.3772 115.6673 115.9546 122.5382 118.7356 118.7261 118.8557 121.5226 121.1038 117.3734 121.9562 121.125 116.9187 119.3331 119.3278 121.3391 119.3334 121.2346 119.432 119.3215 125.1033 115.575 120.0027 120.0019 119.9954 120.0018 117.9454 122.0528 120.0088 118.0178 121.9733 125.7358 123.392 110.8515 120.5512 127.4135 112.0321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 21 21 9 9 21 21 2 2 3 3 16 16 15 15 22 22 23 23 24 24 25 25 4 4 11 11 4 4 10 10 9 9 17 17 9 9 18 18 5 5 14 14 5 5 13 13 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 9 15 15 15 15 12 12 12 12 15 15 16 16 16 16 16 16 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 10 11 10 11 1 6 1 6 13 14 13 14 1 4 7 8 6 8 6 8 6 7 6 7 13 17 13 17 14 18 14 18 12 19 12 19 12 20 12 20 10 19 10 19 11 20 11 20 -179.8938 0.1102 -0.2564 179.7476 -1.7349 179.8829 178.6286 0.2464 0.0043 -179.9863 179.965 -0.0256 31.576 -149.9969 -179.2087 1.495 -179.8573 -0.4603 0.3155 179.7126 -0.0263 -179.3726 179.867 0.5207 -179.9834 -0.0056 0.0126 179.9903 179.9967 -0.1598 0.0008 179.8443 -0.0102 179.9879 -179.9883 0.0098 -0.0165 179.9643 -179.8746 0.1063 -179.996 0.006 -0.0054 179.9966 -179.9905 0.0294 0.0189 -179.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5589 LenP2D= 18803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.37D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.01427 0.01499 0.01591 0.01660 0.01853 0.01872 0.01937 0.02020 0.02043 0.02156 0.02157 0.02158 0.02182 0.02211 0.02222 0.02264 0.02270 0.02387 0.07002 0.09161 0.09826 0.13076 0.14252 0.15996 0.15999 0.16000 0.16003 0.16005 0.16020 0.16066 0.21942 0.22478 0.23011 0.23790 0.24001 0.24968 0.24982 0.25000 0.25015 0.25051 0.26893 0.34874 0.35106 0.35143 0.35203 0.36715 0.39803 0.40994 0.42520 0.43037 0.44791 0.45228 0.45272 0.45472 0.46003 0.46330 0.46490 0.47316 0.47782 0.48182 0.49112 0.51266 0.53400 0.58813 0.76896 0.81727 0.85761 1.04811 RFO step: Lambda=-2.04910696D-07. 1 2 3 0.00090271 0.00000193 0.00000000 0.00000153 0.00000045 0.00000045 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 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 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 2.43669 2.44984 2.44783 2.65007 2.65743 1.93411 2.77833 2.62881 2.55078 2.60262 1.92022 1.92196 2.59046 1.95875 1.92266 2.70001 2.69720 2.64658 2.07222 2.65178 2.06173 2.67419 2.67270 2.06524 2.06597 2.25967 2.06027 1.96324 2.15703 2.06225 2.06391 2.08853 2.14741 2.03990 2.09586 1.99848 2.14721 2.13749 2.04950 2.14987 2.08381 2.10795 2.08817 2.08707 2.09061 2.07442 2.11816 2.08107 2.08732 2.11480 2.07658 2.12366 2.08294 2.09262 2.11191 2.07865 2.13841 2.22960 1.91518 2.03105 2.17481 2.07733 -3.13924 0.00249 0.00161 -3.13985 -0.00022 3.14147 -3.14110 0.00060 0.00024 -3.14147 -3.14117 0.00031 0.00241 -3.13929 3.14004 -0.00077 3.13572 -0.00661 -0.00019 3.14066 -0.00049 -3.14128 3.13734 -0.00344 3.14156 -0.00009 -0.00016 3.14138 -3.14158 -0.00017 0.00015 3.14156 -0.00001 3.14159 -3.14154 0.00005 0.00003 3.14143 -3.14138 0.00002 -3.14152 0.00007 0.00019 -3.14141 3.14151 0.00010 -0.00020 3.14158 -0.00026 -0.00005 -0.00006 -0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00012 0.00006 0.00002 -0.00001 -0.00001 -0.00011 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00005 -0.00008 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00006 -0.00008 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 -0.00005 -0.00003 -0.00010 -0.00001 -0.00006 -0.00008 -0.00007 0.00005 -0.00001 -0.00001 -0.00004 -0.00014 0.00000 -0.00004 -0.00006 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00007 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00007 -0.00003 0.00004 0.00001 0.00009 -0.00001 -0.00007 0.00005 -0.00008 0.00003 -0.00002 -0.00005 0.00007 -0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00006 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00002 -0.00003 0.00013 -0.00004 -0.00009 -0.00001 -0.00005 0.00003 0.00000 0.00005 -0.00010 0.00001 -0.00014 0.00005 0.00007 -0.00004 -0.00002 -0.00073 -0.00057 0.00055 0.00089 0.00357 0.00324 -0.00008 -0.00040 -0.00040 -0.00005 0.00184 0.00219 0.00000 -0.00002 0.00004 0.00002 -0.00001 -0.00007 -0.00005 -0.00011 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00005 0.00007 0.00011 -0.00003 0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00025 -0.00001 -0.00002 0.00000 0.00013 0.00003 0.00003 0.00023 -0.00016 0.00007 0.00003 -0.00001 0.00008 -0.00015 0.00002 0.00002 0.00004 0.00001 0.00002 0.00006 0.00004 0.00007 0.00009 0.00003 0.00002 -0.00001 0.00007 -0.00006 0.00003 -0.00001 -0.00003 0.00000 -0.00007 0.00007 0.00001 0.00019 -0.00003 -0.00015 0.00006 -0.00011 0.00005 -0.00002 -0.00006 0.00008 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00005 -0.00002 0.00004 -0.00003 0.00004 0.00005 -0.00009 0.00002 0.00003 -0.00005 -0.00013 -0.00011 -0.00007 -0.00005 -0.00015 0.00000 -0.00021 -0.00006 0.00003 0.00003 -0.00007 -0.00007 -0.00012 -0.00028 0.00133 -0.00009 0.00073 0.00207 -0.00066 0.00068 0.00026 -0.00120 0.00152 0.00006 0.00004 0.00009 0.00002 0.00007 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00002 -0.00007 -0.00002 -0.00007 0.00003 0.00004 0.00003 0.00003 -0.00032 -0.00006 -0.00006 -0.00003 0.00004 0.00003 -0.00003 0.00014 -0.00023 0.00012 0.00002 -0.00003 0.00005 -0.00029 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00001 0.00001 0.00000 -0.00007 -0.00011 0.00011 0.00001 0.00028 -0.00004 -0.00023 0.00011 -0.00019 0.00009 -0.00004 -0.00011 0.00015 -0.00003 0.00003 0.00000 -0.00004 -0.00002 0.00006 -0.00003 0.00007 -0.00005 -0.00004 0.00007 -0.00003 0.00009 0.00004 -0.00013 0.00015 -0.00001 -0.00015 -0.00014 -0.00016 -0.00003 -0.00005 -0.00010 -0.00010 -0.00020 -0.00020 0.00008 0.00010 -0.00011 -0.00009 -0.00086 -0.00086 0.00188 0.00080 0.00430 0.00532 -0.00074 0.00028 -0.00014 -0.00125 0.00336 0.00225 0.00004 0.00008 0.00006 0.00009 -0.00004 -0.00006 -0.00006 -0.00008 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00001 0.00005 -0.00005 -0.00006 -0.00007 -0.00008 0.00005 0.00001 0.00007 0.00003 2.43638 2.44978 2.44777 2.65004 2.65747 1.93414 2.77830 2.62896 2.55055 2.60273 1.92024 1.92193 2.59050 1.95846 1.92268 2.69999 2.69718 2.64660 2.07222 2.65182 2.06175 2.67423 2.67272 2.06523 2.06596 2.25965 2.06034 1.96320 2.15702 2.06225 2.06391 2.08846 2.14730 2.04001 2.09587 1.99876 2.14717 2.13726 2.04960 2.14968 2.08390 2.10791 2.08806 2.08722 2.09057 2.07445 2.11816 2.08103 2.08730 2.11485 2.07655 2.12374 2.08290 2.09258 2.11198 2.07863 2.13850 2.22963 1.91505 2.03120 2.17480 2.07718 -3.13938 0.00233 0.00157 -3.13991 -0.00032 3.14138 -3.14130 0.00040 0.00032 -3.14136 -3.14128 0.00022 0.00155 -3.14015 -3.14127 0.00003 3.14002 -0.00130 -0.00093 3.14094 -0.00064 3.14066 3.14070 -0.00120 -3.14158 -0.00001 -0.00010 3.14147 3.14156 -0.00022 0.00008 3.14149 0.00000 -3.14158 -3.14157 0.00003 0.00003 3.14147 -3.14137 0.00007 -3.14157 0.00001 0.00012 -3.14149 3.14155 0.00011 -0.00013 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000039 0.006168 0.000903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.448352e-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 1 2 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 5 5 9 15 21 12 15 16 16 22 23 16 24 25 10 11 13 17 14 18 13 14 19 20 1.2894 1.2964 1.2953 1.4024 1.4063 1.0235 1.4702 1.3911 1.3498 1.3772 1.0161 1.0171 1.3708 1.0365 1.0174 1.4288 1.4273 1.4005 1.0966 1.4033 1.091 1.4151 1.4143 1.0929 1.0933 -DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 15 2 2 3 15 16 16 22 16 16 24 4 4 10 9 9 13 9 9 14 5 5 13 10 10 12 11 11 12 1 1 4 6 6 7 4 4 4 5 5 5 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 15 15 15 16 16 16 15 21 21 3 12 12 16 22 23 23 24 25 25 10 11 11 13 17 17 14 18 18 13 14 14 12 19 19 12 20 20 4 6 6 7 8 8 129.4698 118.0449 112.4853 123.5885 118.1581 118.2534 119.6638 123.0376 116.8779 120.0837 114.5044 123.0263 122.4689 117.4276 123.1786 119.3937 120.7766 119.6432 119.5802 119.7829 118.8556 121.3615 119.2366 119.5945 121.1689 118.9794 121.6768 119.3438 119.8984 121.0036 119.098 122.5219 127.7466 109.7315 116.3706 124.6073 119.0221 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 = -0.0001|-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 15 15 21 21 9 9 21 21 2 2 3 3 16 16 15 15 22 22 23 23 24 24 25 25 4 4 11 11 4 4 10 10 9 9 17 17 9 9 18 18 5 5 14 14 5 5 13 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 9 9 9 9 15 15 15 15 12 12 12 12 15 15 16 16 16 16 16 16 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 10 11 10 11 1 6 1 6 13 14 13 14 1 4 7 8 6 8 6 8 6 7 6 7 13 17 13 17 14 18 14 18 12 19 12 19 12 20 12 20 10 19 10 19 11 20 11 -179.865 0.1425 0.0921 -179.9004 -0.0127 179.9932 -179.9717 0.0342 0.0137 -179.9928 -179.9758 0.0178 0.1381 -179.8682 -180.0892 -0.0441 179.6636 -0.3789 -0.0109 179.9466 -0.0283 180.0179 179.7565 -0.1973 -180.0019 -0.005 -0.0092 179.9877 180.0008 -0.0095 0.0085 179.9982 -0.0003 -180.0001 -179.9972 0.0029 0.0017 179.9908 -179.9878 0.0012 -179.9958 0.004 0.0107 -179.9894 179.9951 0.0058 -0.0115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1172999999999 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3.639262 4.073879 0.000000 3.582419 11.235889 10.564303 5.220767 10.261596 3.332267 2.617185 1.017430 6.331904 7.612735 6.482131 8.877100 8.791691 7.832314 3.835413 2.105844 7.800812 5.706951 9.768449 8.212792 5.558191 2.458330 3.623409 1.800512 0.000000 2.1660743 0.1769675 0.1636014 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= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5548 LenP2D= 18580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.71D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -808.206956589233 -808.234104649842 -0.027148060609 -805.897620903773 2.336483746070 -808.409265154486 -2.511644250714 -808.547462884144 -0.138197729658 -808.321934516848 0.225528367296 -808.597478489845 -0.275543972997 -808.632280185447 -0.034801695602 -808.639323178306 -0.007042992859 -808.641675799157 -0.002352620851 -808.641705366531 -0.000029567374 -808.641710667841 -0.000005301311 -808.641632537189 0.000078130653 -808.641611952551 0.000020584638 -808.641635704714 -0.000023752163 -808.641636614867 -0.000000910153 -808.641636868442 -0.000000253576 -808.641636907159 -0.000000038717 -808.641636918094 -0.000000010934 -808.641636918583 -0.000000000490 -808.641636918691 -0.000000000108 -808.641636918701 -0.000000000011 -808.641636919 22 8.061953750668e+02 -3.940303348181e+03 1.301337439330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 2818572288 MDV= 2691549799 LenX= 2691549799 LenY= 2691517674 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.41700387e+00 -7.73871783e-01 7.86425164e-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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.019599583 0.070938632 -0.002582729 -0.031967443 -0.044368692 0.005870765 -0.012306346 0.052486150 -0.003726740 -0.022299965 -0.013020939 0.000994707 0.006495685 -0.001458050 -0.000321979 -0.001964239 -0.029461531 0.002310886 0.010564459 -0.012074535 -0.003858883 0.000207339 0.009569582 0.009893296 0.049854664 0.003217543 -0.004431818 -0.016542529 -0.014384827 0.002423736 -0.024088741 0.029819606 -0.000507361 0.016168014 -0.002639665 -0.000902829 0.001753217 -0.020810314 0.001788776 0.006567931 0.011688096 -0.001298835 0.011812200 -0.045313221 -0.001460718 0.024212517 0.014727202 0.005123406 0.002737145 -0.005433069 0.000205363 0.012191242 -0.002000427 -0.001207264 -0.007009054 0.000900921 0.000331716 -0.006443515 0.001768439 0.000223849 0.006991211 -0.002869360 -0.000628356 0.001461696 0.001227557 0.000208742 -0.005032911 -0.001594207 -0.001686652 -0.006426280 -0.000415128 -0.008375017 0.002663286 -0.000499764 0.001613937 0.070938632 0.017245187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.670948927028 -808.670963546488 -0.000014619460 -808.670963063007 0.000000483480 -808.670963672383 -0.000000609376 -808.670963664498 0.000000007885 -808.670963698456 -0.000000033958 -808.670963700765 -0.000000002309 -808.670963700776 -0.000000000012 -808.670963700798 -0.000000000022 -808.670963700787 0.000000000011 -808.670963701 10 8.051003799439e+02 -3.904087747908e+03 1.283980096517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 2818572288 MDV= 2691549799 LenX= 2691549799 LenY= 2691517674 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780068 -18.779879 -18.751625 -14.191757 -14.051900 -14.048309 -14.037671 -13.995849 -10.047296 -10.036779 -9.977259 -9.958906 -9.930146 -9.928128 -9.926519 -9.915773 -1.087788 -0.974619 -0.931976 -0.925188 -0.879541 -0.833149 -0.819945 -0.798096 -0.727442 -0.698752 -0.655755 -0.607344 -0.585077 -0.564500 -0.541523 -0.529525 -0.513841 -0.503346 -0.475261 -0.461091 -0.451532 -0.449412 -0.434728 -0.416196 -0.410590 -0.405096 -0.396561 -0.384779 -0.380301 -0.368049 -0.342004 -0.322502 -0.288281 -0.264332 -0.256240 -0.252095 -0.243815 -0.239133 -0.231734 -0.219392 -0.217708 -0.207268 -0.120146 -0.062508 -0.054276 -0.019378 0.021677 0.035924 0.054488 0.067053 0.075110 0.082450 0.095111 0.108240 0.130267 0.139725 0.147493 0.149462 0.157227 0.167420 0.170879 0.182070 0.194555 0.221092 0.236758 0.244278 0.249105 0.258971 0.264497 0.270952 0.280222 0.296789 0.307282 0.312653 0.318759 0.325696 0.326929 0.338356 0.348831 0.352570 0.358375 0.374757 0.383098 0.384759 0.394598 0.412569 0.416027 0.421789 0.426959 0.430606 0.450707 0.457381 0.465838 0.474408 0.483708 0.499913 0.516218 0.538831 0.548691 0.551622 0.565033 0.573637 0.604474 0.607360 0.622093 0.642584 0.643949 0.670074 0.688756 0.690231 0.704918 0.715896 0.749745 0.752452 0.764184 0.793189 0.814889 0.826664 0.843050 0.868095 0.886979 0.902527 0.905778 0.916041 0.940189 0.961701 0.969111 0.991713 1.010675 1.046398 1.092849 1.115185 1.141802 1.175999 1.201563 1.244787 1.297257 1.342398 1.348549 1.390622 1.405958 1.457844 1.485927 1.558609 1.689904 1.762564 22.253184 22.371501 22.410501 22.538096 22.557713 22.606587 22.699364 22.756464 31.362765 31.401678 31.458562 31.482602 31.532950 41.467335 41.536389 41.574490 29.116984 29.117103 29.117871 22.046938 22.044099 22.046057 22.045767 22.045845 15.960990 15.959468 15.956963 15.954570 15.954484 15.954593 15.954273 15.954139 2.487309 2.246225 2.814865 2.016827 2.135638 2.048015 1.997270 1.715228 1.885004 1.631639 1.906613 1.958490 1.500563 1.702911 1.564657 1.601915 1.585326 1.359359 2.249480 1.725318 1.801844 1.689804 2.045136 1.256182 1.441105 1.972089 1.457296 1.918960 1.276057 1.811174 1.274569 1.423585 1.553787 2.106580 1.717472 1.887872 1.719021 2.374051 1.932682 2.576719 2.260461 1.690946 2.438830 2.102008 1.406611 1.975302 1.314361 2.309278 1.419596 1.598547 2.095440 1.416277 1.892163 2.276979 1.865506 2.000412 1.506655 1.733253 1.656856 1.949739 1.795573 2.194371 2.232902 1.618052 1.161888 1.650955 1.788750 2.440465 1.273771 1.715924 1.254648 1.368087 1.365809 1.780245 1.357486 1.669495 1.972719 1.563703 2.172548 1.474921 2.155336 1.873278 2.206332 1.552697 2.302206 1.551603 2.515380 2.465515 2.524627 2.459552 2.044716 2.338759 2.269440 1.563934 2.379533 1.967015 3.493698 2.023203 2.585291 2.349929 2.120665 2.361616 2.715087 2.845557 2.620371 2.141206 2.062575 2.400797 2.613695 2.655763 2.425578 2.454437 2.318950 2.594007 2.639015 2.684060 2.725049 2.608877 2.670932 2.551912 3.157917 2.696111 2.663253 2.689595 2.896441 2.833052 2.856358 3.056273 2.830518 2.951236 2.778719 2.748838 2.719478 2.783185 2.614371 3.309134 2.815631 3.747433 3.198246 3.937382 3.376765 3.204344 4.005895 4.860123 4.985623 5.356418 57.410454 57.396033 57.395959 57.412289 57.406415 57.392054 57.398758 57.383118 80.066835 80.073068 80.074242 80.070581 80.073629 105.852054 105.846120 105.838581 8.051003799439D+02 PT1665.500S 2017-04-14T00:39:09.000+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 O O O N N N N N C C C C C C C C H H H H H H H H H -0.287139 -0.216327 -0.212704 -0.440273 0.027137 -0.194550 -0.634214 -0.641810 0.513145 -0.432490 -0.306394 0.389043 -0.361863 -0.401774 0.123665 0.276115 0.243087 0.320303 0.286990 0.287630 0.326125 0.306959 0.342022 0.382582 0.304737 0.00000 -14.04831 -14.03767 -13.99585 -10.04730 -10.03678 -9.97726 -9.95891 -9.93015 -9.92813 -9.92652 -9.91577 -1.08779 -0.97462 -0.93198 -0.92519 -0.87954 -0.83315 -0.81994 -0.79810 -0.72744 -0.69875 -0.65575 -0.60734 -0.58508 -0.56450 -0.54152 -0.52952 -0.51384 -0.50335 -0.47526 -0.46109 -0.45153 -0.44941 -0.43473 -0.41620 -0.41059 -0.40510 -0.39656 -0.38478 -0.38030 -0.36805 -0.34200 -0.32250 -0.28828 -0.26433 -0.25624 -0.25210 -0.24381 -0.23913 -0.23173 -0.21939 -0.21771 -0.20727 -0.12015 -0.06251 -0.05428 -0.01938 0.02168 0.03592 0.05449 0.06705 0.07511 0.08245 0.09511 0.10824 0.13027 0.13972 0.14749 0.14946 0.15723 0.16742 0.17088 0.18207 0.19455 0.22109 0.23676 0.24428 0.24911 0.25897 0.26450 0.27095 0.28022 0.29679 0.30728 0.31265 0.31876 0.32570 0.32693 0.33836 0.34883 0.35257 0.35837 0.37476 0.38310 0.38476 0.39460 0.41257 0.41603 0.42179 0.42696 0.43061 0.45071 0.45738 0.46584 0.47441 0.48371 0.49991 0.51622 0.53883 0.54869 0.55162 0.56503 0.57364 0.60447 0.60736 0.62209 0.64258 0.64395 0.67007 0.68876 0.69023 0.70492 0.71590 0.74975 0.75245 0.76418 0.79319 0.81489 0.82666 0.84305 0.86810 0.88698 0.90253 0.90578 0.91604 0.94019 0.96170 0.96911 0.99171 1.01067 1.04640 1.09285 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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0.37886 1.15912 0.83112 0.82511 0.74364 0.96993 0.99495 1.16170 0.10260 0.19047 0.46709 1.15966 0.83047 0.89360 0.64810 1.00402 0.94180 0.96315 0.17271 0.05224 0.31633 1.15957 0.83057 0.86716 0.71072 0.88480 1.11057 0.99215 -0.04876 0.37167 0.37052 1.15905 0.83138 0.82207 0.71965 0.96296 0.98630 1.21026 0.16049 0.22871 0.53902 1.15908 0.83135 0.82438 0.72833 1.02087 0.95653 1.17641 0.24749 0.17016 0.52305 1.17442 0.81408 0.77102 0.31533 0.82909 0.95515 0.77708 -0.08564 -0.22320 0.19057 1.17433 0.81411 0.74610 0.56178 0.91557 0.91910 0.79617 0.10701 0.12846 0.26165 1.17434 0.81408 0.75071 0.56514 0.93695 0.92483 0.76795 0.02922 0.11206 0.23570 1.17435 0.81405 0.76523 0.35600 0.77710 0.94780 0.86105 -0.07343 -0.23921 0.22884 1.17439 0.81406 0.75606 0.55136 0.93991 0.93263 0.74070 0.11069 0.11231 0.21463 1.17439 0.81402 0.75503 0.57279 0.92559 0.95147 0.73400 0.08499 0.13076 0.21962 1.17451 0.81432 0.79435 0.19149 0.86933 0.84666 0.77225 0.08359 0.08989 0.17479 1.17450 0.81446 0.78886 0.16309 0.88745 0.85160 0.76943 0.01210 0.08781 0.15922 0.51414 0.25270 0.50364 0.17969 0.50712 0.20838 0.50699 0.20991 0.48868 0.18017 0.49239 0.18966 0.48455 0.16615 0.45566 0.13557 0.49319 0.19518 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 O O O N N N N N C C C C C C C C H H H H H H H H H -0.356150 -0.227910 -0.223849 -0.445740 0.017917 -0.248961 -0.619909 -0.637633 0.482096 -0.424271 -0.310979 0.388221 -0.346728 -0.362647 0.188837 0.291480 0.233152 0.316673 0.284505 0.283097 0.331152 0.317947 0.349300 0.408777 0.311624 0.00000 4.98443505e+00 -7.76402989e-01 1.23726811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.6692 -1.9734 0.3145 12.8258 -77.6524 -84.0099 -95.9962 4.6220 1.4809 0.4775 8.2337 1.8763 -10.1100 4.6220 1.4809 0.4775 599.4536 -14.1900 -17.9834 30.0725 3.1331 14.9434 -19.6606 1.6507 -4.4107 2.2547 -5536.2018 -588.4987 -103.5705 114.5570 -18.3438 -9.4483 -7.0362 -110.3496 -12.2515 -1133.7279 -1202.7570 -139.5422 8.2286 -27.0853 -13.6916 0 -808.6709637 3.807E-9 6.301E-5 6.1215828,1.3949631,-7.516546,3.4363191,1.1009806,0.3550102 C01 [X(C8H9N5O3)] 4.984435 -0.776403 0.1237268 @ 0.000034733 -0.000255412 -0.000009039 0.000030932 0.000043024 0.000013918 0.000021039 -0.000055654 0.000010688 -0.000041432 0.000011151 -0.000003622 -0.000030020 0.000009631 -0.000035426 0.000099641 -0.000023695 0.000029254 0.000030865 -0.000055746 -0.000059699 -0.000155654 0.000029976 0.000001105 -0.000017383 -0.000050024 -0.000006241 -0.000009755 -0.000007260 -0.000004925 0.000056388 -0.000011181 0.000004215 -0.000043708 0.000014427 0.000005165 0.000006360 -0.000024472 0.000002503 0.000000032 0.000033530 0.000005478 -0.000020637 0.000367474 -0.000001603 -0.000117103 -0.000022089 0.000034041 0.000019981 0.000005049 0.000004515 0.000010174 0.000014443 0.000002058 -0.000008515 0.000007339 0.000001818 -0.000007451 -0.000001142 -0.000000553 0.000012772 -0.000019457 -0.000001035 0.000014399 0.000011430 0.000026943 0.000005653 0.000013079 -0.000001900 0.000101692 -0.000043012 -0.000011282 0.000006994 0.000008592 -0.000006377 214.1172999999999 AuxInfo=1/0/N:10,11,13,14,9,12,16,15,7,8,4,6,5,1,2,3/E:(1,2)(3,4)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.1,15.1,16.1/rA:25O1O1O1NNN2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;;;s4;s9;s9;s5;s10s12;s11s12;s1s4s6;s6s7s8;s10;s11;s13;s14;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000005823 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H9N5O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1172999999999 0 1 AuxInfo=1/0/N:10,11,13,14,9,12,16,15,7,8,4,6,5,1,2,3/E:(1,2)(3,4)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.1,15.1,16.1/rA:25O1O1O1NNN2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;;;s4;s9;s9;s5;s10s12;s11s12;s1s4s6;s6s7s8;s10;s11;s13;s14;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1829.inp" -scrdir="/scratch/" chk=000005823-Freq.chk nprocshared=8 mem=21GB #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 000005823 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000366 0.000065 0.016879 0.003151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.799178e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.3363281730 178 420 178 58 58 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 25 25 25 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 0 214.1172999999999 AuxInfo=1/0/N:10,11,13,14,9,12,16,15,7,8,4,6,5,1,2,3/E:(1,2)(3,4)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.1,15.1,16.1/rA:25O1O1O1NNN2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;;;s4;s9;s9;s5;s10s12;s11s12;s1s4s6;s6s7s8;s10;s11;s13;s14;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.687765 0.000000 7.002054 2.283983 0.000000 2.364303 6.389730 6.416926 0.000000 6.682500 1.296399 1.295337 5.688266 0.000000 2.407074 8.675307 8.564442 2.287715 7.932354 0.000000 4.224126 10.985548 10.853271 4.596040 10.248316 2.317385 0.000000 2.646707 10.247672 9.648758 4.205136 9.297449 2.408925 2.368076 0.000000 2.990928 5.031330 5.031217 1.402356 4.287478 3.657846 5.974882 5.320026 0.000000 4.398696 4.174553 4.800639 2.419486 3.767822 4.661444 6.922935 6.595329 1.428783 0.000000 2.902382 4.813433 4.186239 2.488879 3.780171 4.424762 6.683395 5.524771 1.427298 2.465848 0.000000 5.317121 2.375109 2.375395 4.218199 1.470231 6.464686 8.781415 7.897323 2.817247 2.425785 2.438866 0.000000 5.389092 2.774700 3.652808 3.712747 2.489278 5.993439 8.281598 7.779671 2.459812 1.400512 2.846229 1.415121 0.000000 4.252459 3.655306 2.783306 3.752629 2.493146 5.808727 8.081417 6.894135 2.448682 2.825707 1.403263 1.414333 2.464682 0.000000 1.289442 7.550218 7.254334 1.406254 6.708353 1.391108 3.604100 2.817989 2.539947 3.777388 3.079295 5.257563 4.987632 4.478238 0.000000 2.852628 9.895966 9.605614 3.557208 9.077589 1.349817 1.377244 1.370810 4.865645 5.966629 5.419931 7.623905 7.266535 6.823184 2.369770 0.000000 4.908575 4.831814 5.771681 2.633311 4.650039 4.616947 6.738415 6.794166 2.189458 1.096573 3.458750 3.421481 2.163362 3.922269 4.035055 5.965134 0.000000 2.172544 5.789506 4.858610 2.730001 4.670520 4.170812 6.283698 4.808079 2.174979 3.448374 1.091020 3.437597 3.937030 2.180145 2.780934 4.944818 4.351747 0.000000 6.432960 2.429992 3.975871 4.600377 2.689132 6.838875 9.081003 8.752132 3.460514 2.182505 3.938756 2.170883 1.092879 3.445961 5.938959 8.148892 2.515836 5.029676 0.000000 4.706635 3.978700 2.438684 4.659433 2.691546 6.555928 8.761698 7.335733 3.448451 3.918594 2.178258 2.167819 3.444697 1.093262 5.179617 7.448226 5.015162 2.534204 4.331387 0.000000 3.215185 6.732845 7.065375 1.023487 6.200955 2.296331 4.423836 4.574262 2.088964 2.567755 3.391401 4.755948 3.965060 4.537322 2.031249 3.646059 2.331798 3.742791 4.675660 5.517201 0.000000 4.907382 11.936740 11.714093 5.551612 11.161237 3.263952 1.016139 2.619350 6.910912 7.908026 7.529355 9.700155 9.254461 8.932471 4.466271 2.110756 7.749518 7.039350 10.074251 9.553285 5.429588 0.000000 4.709206 10.880466 10.960896 4.564273 10.248833 2.455267 1.017056 3.270341 5.966538 6.733750 6.862884 8.779775 8.125635 8.231838 3.844446 2.048835 6.393222 6.618319 8.833123 9.007567 4.168977 1.761541 0.000000 1.829635 9.517364 8.770280 3.817575 8.503802 2.572827 3.272162 1.036524 4.736738 6.097003 4.726024 7.146573 7.176617 6.053296 2.423717 2.032771 6.450847 3.911682 8.197208 6.412357 4.399447 3.639262 4.073879 0.000000 3.582419 11.235889 10.564302 5.220767 10.261596 3.332267 2.617184 1.017430 6.331904 7.612735 6.482131 8.877100 8.791691 7.832313 3.835412 2.105844 7.800812 5.706951 9.768449 8.212791 5.558192 2.458330 3.623409 1.800511 0.000000 C8H9N5O3 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 0 214.1172999999999 AuxInfo=1/0/N:10,11,13,14,9,12,16,15,7,8,4,6,5,1,2,3/E:(1,2)(3,4)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.1,15.1,16.1/rA:25O1O1O1NNN2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;;;s4;s9;s9;s5;s10s12;s11s12;s1s4s6;s6s7s8;s10;s11;s13;s14;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1660744 0.1769675 0.1636014 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= 6555 NPrTT= 34293 LenC2= 5548 LenP2D= 18580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.71D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -808.230471399644 -808.244479670855 -0.014008271212 -805.941481693035 2.302997977820 -808.389793319226 -2.448311626191 -808.546836037624 -0.157042718397 -808.385749816252 0.161086221372 -808.587299455395 -0.201549639143 -808.604531324733 -0.017231869339 -808.662589203942 -0.058057879209 -808.670205676410 -0.007616472468 -808.670994611760 -0.000788935350 -808.671029994756 -0.000035382996 -808.671032732123 -0.000002737367 -808.670967676531 0.000065055592 -808.670967026010 0.000000650521 -808.670967849967 -0.000000823956 -808.670967854150 -0.000000004183 -808.670967967749 -0.000000113599 -808.670967982169 -0.000000014419 -808.670967983073 -0.000000000904 -808.670967983166 -0.000000000093 -808.670967983166 0.000000000000 -808.670967983 22 8.051003455754e+02 -3.904087693901e+03 1.283980052170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890362. IVT= 116436 IEndB= 116436 NGot= 2818572288 MDV= 2691549507 LenX= 2691549507 LenY= 2691517382 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781517. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 1.21D+03 3.01D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 5.41D+02 5.27D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 1.41D+00 1.46D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 1.48D-03 5.66D-03. 66 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 4.00D-07 7.75D-05. 18 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 4.52D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 9.32D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 386 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.784 -2.832 137.959 -0.012 -0.019 53.279 604.195 -12.389 359.669 -0.120 -0.139 76.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT828S 2017-04-14T00:40:57.000+02:00 -18.78007 -18.77988 -18.75163 -14.19176 -14.05190 -14.04831 -14.03767 -13.99585 -10.04730 -10.03678 -9.97726 -9.95891 -9.93015 -9.92813 -9.92652 -9.91578 -1.08779 -0.97462 -0.93198 -0.92519 -0.87954 -0.83315 -0.81995 -0.79810 -0.72744 -0.69875 -0.65575 -0.60734 -0.58508 -0.56450 -0.54152 -0.52952 -0.51384 -0.50335 -0.47526 -0.46109 -0.45153 -0.44941 -0.43473 -0.41620 -0.41059 -0.40510 -0.39656 -0.38478 -0.38030 -0.36805 -0.34201 -0.32250 -0.28828 -0.26433 -0.25624 -0.25210 -0.24382 -0.23913 -0.23174 -0.21939 -0.21771 -0.20727 -0.12015 -0.06251 -0.05428 -0.01938 0.02168 0.03592 0.05449 0.06705 0.07511 0.08245 0.09511 0.10824 0.13027 0.13972 0.14749 0.14946 0.15722 0.16742 0.17088 0.18207 0.19455 0.22109 0.23676 0.24428 0.24910 0.25897 0.26447 0.27095 0.28022 0.29678 0.30728 0.31265 0.31876 0.32569 0.32693 0.33835 0.34883 0.35257 0.35837 0.37475 0.38308 0.38476 0.39459 0.41256 0.41602 0.42179 0.42696 0.43060 0.45071 0.45738 0.46584 0.47441 0.48371 0.49991 0.51622 0.53883 0.54869 0.55162 0.56504 0.57364 0.60448 0.60736 0.62209 0.64259 0.64396 0.67007 0.68876 0.69023 0.70492 0.71590 0.74974 0.75246 0.76419 0.79318 0.81489 0.82667 0.84306 0.86810 0.88698 0.90253 0.90578 0.91603 0.94019 0.96170 0.96911 0.99171 1.01068 1.04639 1.09285 1.11518 1.14180 1.17600 1.20156 1.24479 1.29724 1.34239 1.34854 1.39063 1.40595 1.45784 1.48593 1.55861 1.68991 1.76257 22.25318 22.37150 22.41050 22.53810 22.55771 22.60659 22.69936 22.75646 31.36277 31.40168 31.45856 31.48260 31.53295 41.46733 41.53639 41.57449 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 O O O N N N N N C C C C C C C C H H H H H H H H H -0.356148 -0.227909 -0.223846 -0.445703 0.017917 -0.248959 -0.619907 -0.637641 0.482029 -0.424272 -0.310953 0.388236 -0.346734 -0.362655 0.188829 0.291481 0.233154 0.316672 0.284511 0.283103 0.331146 0.317949 0.349301 0.408778 0.311620 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 O O O N N N N N C C C C C C C C -0.356148 -0.227909 -0.223846 -0.114557 0.017917 -0.248959 0.047343 0.082757 0.482029 -0.191118 0.005719 0.388236 -0.062222 -0.079552 0.188829 0.291481 0.00000 4.97722279e+00 -8.30713312e-01 1.66123973e-03 3.21783936e+02 -2.83186511e+00 1.37958811e+02 -1.19189720e-02 -1.87966844e-02 5.32794755e+01 -7.8260 -1.9254 0.0011 0.0012 0.0013 4.2672 34.8776 48.4053 78.1269 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 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 34.8763 48.4007 78.1265 78.9007 94.4256 137.1236 187.0137 195.7538 221.2808 281.5927 296.9709 318.4409 375.8809 405.8160 418.6190 434.0885 496.2219 501.9193 504.3204 511.8030 549.9998 622.8922 647.0963 667.5794 672.1317 702.8212 734.0450 746.7905 764.3414 775.3353 835.6686 836.0274 845.2061 877.8056 907.0934 978.8338 996.6231 1001.1553 1010.8605 1051.4294 1096.5968 1111.0010 1118.8499 1176.4396 1225.8511 1252.0414 1301.9555 1307.6172 1348.7299 1386.9452 1426.3849 1454.8156 1485.2044 1500.8463 1544.2054 1561.4332 1590.7117 1608.7287 1618.3128 1655.1228 3131.5614 3176.0760 3184.0201 3197.2189 3276.5542 3530.2707 3556.6804 3624.9836 3709.8697 7.3589 5.8485 5.9298 6.4674 7.3094 6.3883 7.0261 6.5350 8.4269 5.2235 1.3400 2.8633 7.0162 4.6978 3.0468 5.5091 1.2059 3.5711 3.0404 5.8211 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