Gaussian 09 GINC-KIMIK2034 CBGUSER 000227249 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 217.5648999999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,15,7,14,6,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s5;s2s3s7;s1s12;s4s14;s8;s9;s10;s11;s5;s12;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21909.inp" -scrdir="/scratch/" chk=000227249.chk nprocshared=4 mem=7500MB #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 000227249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 14 15 14 13 23 13 15 6 12 20 8 9 10 11 13 10 16 11 17 18 19 14 21 15 22 1.7187 1.3627 0.981 1.2287 1.2251 1.4103 1.3509 1.015 1.395 1.3949 1.3948 1.3949 1.4542 1.3948 1.0871 1.3949 1.084 1.0868 1.0865 1.3375 1.0826 1.4801 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 12 5 5 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 5 5 14 2 2 3 1 1 12 4 4 14 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 12 20 20 8 9 9 11 13 13 10 16 16 11 17 17 8 18 18 9 19 19 14 21 21 3 7 7 12 15 15 14 22 22 111.8102 128.636 115.5173 115.8467 120.0022 120.0028 119.995 120.0064 119.9964 119.9972 120.009 120.7307 119.2603 119.9953 123.521 116.4837 119.9936 121.0944 118.912 120.0008 122.4535 117.5457 128.726 114.5666 116.7074 121.6643 111.9684 126.3673 123.1339 117.8097 119.0564 123.4402 120.794 115.7658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 12 12 20 20 6 6 20 20 5 5 9 9 5 5 8 8 11 11 13 13 10 10 13 13 10 10 11 11 6 6 16 16 6 6 17 17 5 5 21 21 1 1 12 12 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 6 6 6 6 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 3 7 8 9 8 9 14 21 14 21 10 16 10 16 11 17 11 17 8 18 8 18 9 19 9 19 2 3 2 3 7 18 7 18 7 19 7 19 1 15 1 15 4 22 4 22 -0.0127 -179.996 179.9623 -0.0424 -0.0307 179.9647 179.9939 -0.009 -0.0132 179.9839 -179.9952 -0.0011 0.0095 -179.9964 -179.9954 -0.0058 0.0 179.9896 0.0095 179.9869 -179.963 0.0144 0.0 -179.9964 179.9725 -0.0239 179.9881 0.0057 0.0156 -179.9668 -0.0142 -179.9921 179.9916 0.0137 -0.0047 179.9919 -179.995 0.0016 -0.0034 -179.9884 179.9996 0.0146 0.0165 -179.9879 -179.9977 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5183 LenP2D= 17343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.35D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01029 0.01372 0.01556 0.01635 0.01907 0.01943 0.01973 0.01975 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02185 0.02340 0.02627 0.02909 0.05998 0.08081 0.14939 0.16000 0.16000 0.16000 0.16006 0.16182 0.16477 0.16642 0.20377 0.22005 0.22196 0.22429 0.23023 0.24163 0.24384 0.25000 0.25037 0.25478 0.28437 0.29499 0.33215 0.34473 0.35170 0.35211 0.35278 0.35525 0.36771 0.39558 0.42085 0.42587 0.44419 0.45286 0.45403 0.46478 0.46831 0.49707 0.51231 0.52752 0.55480 0.57049 0.88282 0.92152 RFO step: Lambda=-6.82324210D-06. 1 2 3 0.00207509 0.00000495 0.00000000 0.00000525 0.00000379 0.00000379 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 3.45122 2.65793 1.87889 2.37273 2.38152 2.66977 2.59365 1.94121 2.69033 2.68767 2.68361 2.68113 2.79833 2.64860 2.07206 2.65414 2.06702 2.06817 2.06582 2.60979 2.06525 2.75540 2.12084 1.89449 2.22858 2.04051 2.01410 2.05580 2.14198 2.08540 2.08196 2.06753 2.13370 2.09949 2.08979 2.09390 2.09222 2.11557 2.07540 2.10064 2.07111 2.11143 2.10666 2.07723 2.09929 2.17913 2.04843 2.05562 2.12120 1.96387 2.19811 2.07090 2.06979 2.14250 2.21370 2.11570 1.95375 -0.00070 -3.14083 3.14127 -0.00035 -0.00029 3.14127 -3.14158 -0.00013 -0.00002 3.14144 3.14158 -0.00003 0.00002 3.14159 3.14159 -0.00005 -0.00003 3.14151 -0.00007 3.14157 3.14153 -0.00001 0.00006 -3.14154 -3.14154 0.00004 3.14081 0.00076 -0.00077 -3.14082 0.00003 3.14157 -3.14154 0.00000 -0.00001 -3.14159 -3.14155 0.00005 -0.00019 3.14145 3.14154 -0.00001 -0.00437 -3.13737 3.13718 0.00418 -0.00045 -0.00004 0.00015 0.00033 -0.00003 0.00030 0.00014 0.00004 0.00002 0.00031 -0.00001 0.00016 0.00067 0.00028 0.00010 0.00027 0.00006 0.00007 0.00007 -0.00031 0.00019 0.00059 0.00006 0.00026 -0.00003 -0.00015 0.00018 -0.00012 0.00023 -0.00010 -0.00014 -0.00002 0.00015 0.00001 0.00009 -0.00009 0.00002 0.00010 -0.00012 0.00016 0.00001 -0.00017 0.00005 0.00004 -0.00009 -0.00017 0.00020 -0.00003 0.00005 0.00010 -0.00015 0.00042 -0.00010 -0.00032 -0.00014 0.00022 -0.00007 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00030 -0.00029 0.00031 -0.00029 -0.00451 -0.00104 0.00017 0.00075 0.00012 0.00024 0.00076 -0.00007 0.00031 0.00054 0.00004 0.00029 0.00132 0.00037 0.00025 0.00031 0.00024 0.00019 0.00025 0.00030 0.00023 0.00173 0.00014 0.00074 -0.00074 -0.00063 0.00137 -0.00014 0.00039 -0.00025 -0.00025 -0.00022 0.00048 0.00007 0.00051 -0.00058 0.00001 0.00007 -0.00008 0.00022 0.00014 -0.00035 0.00020 -0.00003 -0.00017 -0.00087 0.00060 0.00027 0.00099 -0.00005 -0.00094 0.00281 0.00083 -0.00364 -0.00044 0.00088 -0.00048 0.00002 -0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00009 -0.00002 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00014 0.00008 0.00007 0.00001 0.00417 -0.00406 0.00423 -0.00400 0.00034 0.00008 -0.00003 -0.00038 -0.00041 0.00040 -0.00041 0.00001 -0.00041 0.00000 -0.00029 -0.00008 0.00044 0.00024 -0.00001 0.00028 -0.00009 -0.00002 -0.00006 -0.00098 0.00022 0.00069 -0.00013 0.00121 0.00044 -0.00056 0.00013 -0.00009 0.00021 -0.00012 -0.00028 0.00024 0.00005 -0.00007 0.00026 -0.00019 0.00013 0.00070 -0.00082 0.00035 0.00040 -0.00075 0.00000 0.00062 -0.00062 0.00037 0.00021 -0.00058 -0.00036 0.00029 0.00007 0.00027 -0.00088 0.00061 -0.00060 0.00038 0.00022 0.00247 -0.00271 0.00004 0.00004 0.00004 0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00017 0.00003 0.00018 0.00004 -0.00017 -0.00004 -0.00018 -0.00005 0.00270 -0.00276 0.00271 -0.00275 -0.00010 0.00005 -0.00010 0.00004 0.00008 -0.00005 0.00008 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00030 -0.00026 0.00029 -0.00027 -0.00417 -0.00095 0.00014 0.00037 -0.00030 0.00064 0.00034 -0.00006 -0.00010 0.00054 -0.00025 0.00021 0.00175 0.00061 0.00023 0.00059 0.00015 0.00018 0.00019 -0.00067 0.00045 0.00242 0.00001 0.00195 -0.00030 -0.00119 0.00149 -0.00023 0.00060 -0.00037 -0.00054 0.00001 0.00052 0.00000 0.00077 -0.00077 0.00013 0.00077 -0.00090 0.00057 0.00054 -0.00111 0.00021 0.00059 -0.00079 -0.00050 0.00081 -0.00031 0.00063 0.00024 -0.00087 0.00307 -0.00005 -0.00302 -0.00102 0.00128 -0.00024 0.00250 -0.00272 0.00001 0.00001 -0.00001 0.00000 -0.00009 0.00000 -0.00008 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00017 0.00003 0.00018 0.00004 -0.00017 -0.00004 -0.00018 -0.00005 0.00274 -0.00275 0.00275 -0.00275 -0.00009 0.00005 -0.00010 0.00005 0.00009 -0.00004 0.00009 -0.00004 0.00015 0.00010 0.00006 0.00002 0.00447 -0.00432 0.00452 -0.00427 3.44705 2.65697 1.87904 2.37310 2.38123 2.67041 2.59400 1.94115 2.69023 2.68821 2.68336 2.68134 2.80009 2.64921 2.07229 2.65472 2.06717 2.06834 2.06601 2.60911 2.06570 2.75781 2.12086 1.89645 2.22828 2.03932 2.01559 2.05557 2.14259 2.08502 2.08142 2.06754 2.13422 2.09949 2.09056 2.09313 2.09236 2.11633 2.07449 2.10121 2.07165 2.11033 2.10687 2.07782 2.09850 2.17863 2.04924 2.05532 2.12183 1.96411 2.19724 2.07397 2.06974 2.13948 2.21269 2.11698 1.95352 0.00180 3.13963 3.14128 -0.00034 -0.00030 3.14127 3.14152 -0.00012 -0.00009 3.14145 -3.14159 -0.00001 0.00003 -3.14158 3.14158 -0.00007 -0.00004 3.14150 0.00010 -3.14158 -3.14147 0.00003 -0.00011 -3.14159 3.14146 -0.00001 -3.13963 -0.00199 0.00198 3.13962 -0.00006 -3.14156 3.14155 0.00005 0.00008 3.14156 -3.14146 0.00001 -0.00003 3.14155 -3.14158 0.00001 0.00010 3.14150 -3.14149 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000673 0.000167 0.007418 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.043305e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 14 15 14 13 23 13 15 6 12 20 8 9 10 11 13 10 16 11 17 18 19 14 21 15 22 1.8263 1.4065 0.9943 1.2556 1.2602 1.4128 1.3725 1.0272 1.4237 1.4223 1.4201 1.4188 1.4808 1.4016 1.0965 1.4045 1.0938 1.0944 1.0932 1.381 1.0929 1.4581 1.1223 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0001 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 13 6 6 12 5 5 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 5 5 14 2 2 3 1 1 12 4 4 14 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 12 20 20 8 9 9 11 13 13 10 16 16 11 17 17 8 18 18 9 19 19 14 21 21 3 7 7 12 15 15 14 22 22 108.5465 127.688 116.9128 115.3992 117.7888 122.7267 119.4845 119.2873 118.4608 122.2519 120.292 119.7363 119.9717 119.8756 121.213 118.9114 120.3577 118.666 120.9762 120.7028 119.0166 120.2806 124.855 117.3665 117.7785 121.5358 112.5216 125.9425 118.6537 118.5901 122.7562 126.8358 121.2207 111.9417 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 23 23 12 12 20 20 6 6 20 20 5 5 9 9 5 5 8 8 11 11 13 13 10 10 13 13 10 10 11 11 6 6 16 16 6 6 17 17 5 5 21 21 1 1 12 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 13 13 6 6 6 6 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 3 7 8 9 8 9 14 21 14 21 10 16 10 16 11 17 11 17 8 18 8 18 9 19 9 19 2 3 2 3 7 18 7 18 7 19 7 19 1 15 1 15 4 22 4 -0.0402 180.0439 179.9816 -0.0202 -0.0167 179.9815 180.0007 -0.0072 -0.001 179.9911 -180.0006 -0.0018 0.0012 -180.0001 180.0 -0.0028 -0.0019 179.9953 -0.0042 -180.0012 -180.0035 -0.0005 0.0035 -179.9971 180.0028 0.0021 -180.0447 0.0437 -0.0439 180.0445 0.0019 -180.0012 180.0032 0.0001 -0.0005 180.0002 -179.9978 0.0028 -0.0106 179.9918 -180.0027 -0.0003 -0.2506 180.242 -180.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22404 0.97454 1.00954 1.09029 0.93056 1.80009 1.78596 1.80259 0.22695 0.22813 0.22745 0.89580 0.71610 0.92040 0.87652 0.58829 0.95620 1.13226 0.85947 0.94787 0.87271 1.10462 1.10703 1.27129 0.31225 0.31302 0.51596 1.13247 0.85921 0.97212 0.84584 1.18184 1.19285 1.02420 0.30775 0.35228 0.37292 1.13251 0.85917 0.97974 0.84143 1.08421 1.34766 0.95003 0.19804 0.43590 0.34702 1.15904 0.83120 0.82331 0.71433 0.97824 1.00958 1.16571 0.09575 0.16044 0.45431 1.17436 0.81406 0.77264 0.25003 0.82459 0.96653 0.80349 -0.10682 -0.24504 0.18616 1.17424 0.81394 0.75637 0.40077 0.90116 0.93708 0.82387 -0.07269 -0.22233 0.23529 1.17428 0.81409 0.74633 0.54478 0.92729 0.93047 0.79949 0.09560 0.14682 0.25303 1.17426 0.81406 0.74774 0.51825 0.94102 0.92113 0.80061 0.11089 0.08093 0.25581 1.17437 0.81399 0.75638 0.54901 0.93972 0.95004 0.73217 0.10192 0.12652 0.20625 1.17437 0.81392 0.75447 0.57744 0.92864 0.96522 0.72694 0.02441 0.16838 0.21127 1.17427 0.81416 0.76534 0.31894 0.92029 0.92995 0.79277 -0.07077 0.14328 0.20997 1.17452 0.81385 0.80787 0.16987 0.94685 0.80209 0.74455 0.14936 0.10663 0.17032 1.17428 0.81395 0.73983 0.63511 0.93161 0.80403 0.89989 0.06294 -0.08681 0.26629 1.17455 0.81400 0.79624 0.40444 0.87759 0.94524 0.69992 0.07157 0.12569 0.17382 0.51743 0.23987 0.52095 0.24418 0.51330 0.20826 0.51403 0.20346 0.49524 0.19040 0.51865 0.25473 0.51730 0.32024 0.47590 0.13492 -3.6916 -0.9150 0.0003 3.8033 -139.1568 -82.1144 -95.6459 11.9954 0.0040 0.0014 -33.5177 23.5246 9.9931 11.9954 0.0040 0.0014 -367.4583 -21.1679 0.0207 -36.7205 -55.6739 0.0046 -29.6157 -10.3176 0.0055 -0.0225 -8742.3894 -699.4771 -97.2263 522.7372 0.2132 -125.8009 0.0363 0.0930 0.0294 -1222.9123 -1164.6546 -153.0925 0.0821 0.0400 -48.1677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.5648999999999 AuxInfo=1/0/N:10,11,8,9,12,15,7,14,6,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s5;s2s3s7;s1s12;s4s14;s8;s9;s10;s11;s5;s12;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.516654 0.000000 9.419471 2.324255 0.000000 3.144410 10.756767 11.278351 0.000000 3.078250 6.440699 6.513989 4.868269 0.000000 4.470745 5.050375 5.138018 6.158091 1.412782 0.000000 7.278291 2.401384 2.439682 8.892814 4.249232 2.837407 0.000000 5.129672 4.849322 4.304396 7.293014 2.428619 1.423664 2.448062 0.000000 5.506008 4.182933 4.890885 6.590361 2.488250 1.422255 2.453673 2.458212 0.000000 6.527721 3.709585 2.903854 8.573951 3.719147 2.450349 1.420107 1.401580 2.830785 0.000000 6.827194 2.778460 3.709827 7.988137 3.757353 2.446530 1.418793 2.822659 1.404508 2.449684 0.000000 2.767948 7.200059 7.607404 3.670964 1.372502 2.500126 5.229259 3.742010 3.022808 4.941594 4.423748 0.000000 8.746126 1.406516 1.255594 10.350354 5.728847 4.317730 1.480813 3.786663 3.822794 2.492755 2.539313 6.695776 0.000000 1.826309 8.579038 8.908958 2.432607 2.440813 3.771191 6.566474 4.861378 4.403769 6.156639 5.803934 1.381040 8.041419 0.000000 2.830207 9.502528 10.080344 1.260248 3.776567 4.992439 7.676901 6.200711 5.344461 7.432468 6.738107 2.492464 9.124462 1.458092 0.000000 4.763797 5.828050 4.970090 7.301237 2.643016 2.185789 3.441654 1.096488 3.451464 2.168459 3.919143 4.013898 4.660374 4.898092 6.324684 0.000000 5.486440 4.803211 5.837930 6.028342 2.764496 2.198099 3.435797 3.459001 1.093821 3.924443 2.157438 2.765410 4.694698 4.088005 4.768239 4.368817 0.000000 7.205453 4.054507 2.572464 9.470356 4.604243 3.449193 2.169237 2.177423 3.925025 1.094428 3.434412 5.895065 2.672714 7.038800 8.369531 2.512664 5.018549 0.000000 7.674616 2.409586 4.010051 8.511018 4.653914 3.440706 2.170874 3.915760 2.171657 3.435916 1.093186 5.111250 2.755267 6.481841 7.250777 5.012248 2.484583 4.328703 0.000000 2.565370 7.092808 6.856979 4.981838 1.027245 2.089253 4.777736 2.564587 3.386354 3.962444 4.535439 2.036778 6.225379 2.610464 4.062332 2.328590 3.777791 4.668052 5.508552 0.000000 3.775473 6.822298 7.560635 3.951793 2.111203 2.742564 5.124105 4.142209 2.707084 5.138589 4.075019 1.092883 6.527541 2.123326 2.691825 4.652165 2.081830 6.177635 4.560263 2.994307 0.000000 3.816321 9.080351 9.906830 2.077024 3.999915 4.995891 7.469656 6.329976 5.040377 7.435726 6.378573 2.627453 8.863002 2.146749 1.122301 6.639471 4.277438 8.443377 6.738270 4.531480 2.346296 0.000000 10.465337 0.994266 2.382895 11.750547 7.395350 5.994622 3.253058 5.681069 5.173004 4.443780 3.768680 8.186258 1.963790 9.563876 10.496605 6.604173 5.793432 4.595656 3.373262 8.010366 7.816516 10.070868 0.000000 1.8427967 0.1676537 0.1536729 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 163 164 164 164 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 6105 NPrTT= 31214 LenC2= 5167 LenP2D= 17184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.93D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1125.13459710483 -1125.03375537057 0.100841734265 -1125.31542427984 -0.281668909270 -1125.32074068352 -0.005316403683 -1125.41425587072 -0.093515187200 -1125.41919347427 -0.004937603551 -1125.41997565944 -0.000782185171 -1125.42006775395 -0.000092094506 -1125.42007673869 -0.000008984745 -1125.42005635984 0.000020378854 -1125.42005599844 0.000000361396 -1125.42005640845 -0.000000410011 -1125.42005659557 -0.000000187115 -1125.42005661731 -0.000000021743 -1125.42005661886 -0.000000001550 -1125.42005661899 -0.000000000130 -1125.42005661902 -0.000000000026 -1125.42005661901 0.000000000010 -1125.42005662 18 1.122126091376e+03 -4.583459095227e+03 1.368071898937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 983040000 MDV= 867020564 LenX= 867020564 LenY= 866989847 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45238723e+00 -3.59970905e-01 1.13410737e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.015028252 0.041168217 -0.000023510 0.002752148 -0.032838592 0.000004873 -0.030276897 0.032291753 0.000005258 0.051743321 0.001113316 -0.000013927 -0.010504373 0.023023808 -0.000001139 0.025569388 -0.006927072 -0.000005190 -0.006693397 -0.005013433 -0.000004251 -0.006086255 0.014045775 0.000022675 -0.009560757 -0.017366944 -0.000000481 0.005104558 0.014798035 -0.000025725 0.015837322 -0.010910224 0.000006915 -0.030997072 -0.022148083 0.000011465 0.011179057 -0.002047584 -0.000004449 0.022522777 -0.039046254 0.000004771 -0.035497274 0.012404482 0.000018593 0.003258948 0.005604837 0.000001481 0.007020577 -0.002561180 -0.000002005 -0.006275122 0.001232133 0.000007507 -0.006872962 -0.001466637 -0.000000813 0.002732162 0.009752095 -0.000003491 0.000434297 -0.008417090 0.000003407 -0.010290615 -0.007369306 0.000003665 -0.010128082 0.000677947 -0.000005628 0.051743321 0.015204125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.43737556757 -1125.43749000001 -0.000114432441 -1125.43748539592 0.000004604092 -1125.43749170028 -0.000006304355 -1125.43749218331 -0.000000483036 -1125.43749234303 -0.000000159713 -1125.43749235114 -0.000000008118 -1125.43749235192 -0.000000000777 -1125.43749235205 -0.000000000130 -1125.43749235206 -0.000000000007 -1125.43749235 10 1.121071113910e+03 -4.551243494623e+03 1.352563160445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 983040000 MDV= 867020564 LenX= 867020564 LenY= 866989847 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.725504 -18.819650 -18.773996 -18.763120 -14.088546 -10.047745 -9.998170 -9.997100 -9.995523 -9.981604 -9.946317 -9.943561 -9.943338 -9.942870 -9.941733 -9.204149 -7.029869 -7.016128 -7.015956 -1.024193 -0.954301 -0.943641 -0.930609 -0.821645 -0.802953 -0.741361 -0.716601 -0.707491 -0.644097 -0.614144 -0.590620 -0.555625 -0.544513 -0.517072 -0.497104 -0.484417 -0.450907 -0.435616 -0.426109 -0.415941 -0.414913 -0.409128 -0.406046 -0.387445 -0.379048 -0.368556 -0.365415 -0.351185 -0.335794 -0.333497 -0.306984 -0.292407 -0.285451 -0.265360 -0.262069 -0.244396 -0.213481 -0.212843 -0.117824 -0.086581 -0.070754 -0.038511 -0.013833 0.005701 0.029804 0.031173 0.062148 0.081369 0.086133 0.101849 0.125487 0.127709 0.134282 0.140296 0.154961 0.166804 0.181342 0.190634 0.202619 0.220581 0.229615 0.239720 0.241822 0.263316 0.267499 0.272961 0.282422 0.297688 0.299417 0.319076 0.319505 0.321601 0.331762 0.343929 0.346038 0.355277 0.363844 0.367009 0.388380 0.393910 0.403936 0.404093 0.406585 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10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97484 1.00998 1.08968 0.93980 1.80145 1.78300 1.80274 0.22718 0.22889 0.22776 0.90862 0.67137 0.91846 0.93049 0.59628 0.97557 1.13236 0.85939 0.95206 0.89308 1.07168 1.10307 1.27132 0.29562 0.34379 0.52176 1.13254 0.85916 0.97588 0.85723 1.19012 1.15917 1.02382 0.33335 0.33835 0.38031 1.13258 0.85910 0.98295 0.85868 1.05868 1.34071 0.95175 0.21630 0.44098 0.35360 1.15908 0.83118 0.82364 0.73243 0.97304 1.00540 1.15381 0.10345 0.16694 0.45057 1.17441 0.81412 0.77045 0.29046 0.81699 0.95539 0.79559 -0.09970 -0.24602 0.19239 1.17431 0.81401 0.75347 0.43948 0.88430 0.92508 0.81503 -0.08026 -0.22582 0.24082 1.17432 0.81411 0.74673 0.56106 0.92164 0.91879 0.79275 0.10754 0.12900 0.25592 1.17431 0.81411 0.74729 0.52925 0.93057 0.90905 0.79922 0.10395 0.08204 0.25842 1.17441 0.81401 0.75669 0.56209 0.93492 0.94151 0.72567 0.08963 0.12310 0.20970 1.17441 0.81396 0.75461 0.58591 0.92085 0.95604 0.72470 0.02679 0.15624 0.21378 1.17435 0.81422 0.76611 0.37326 0.89841 0.92322 0.77894 -0.04458 0.12829 0.21576 1.17463 0.81387 0.80609 0.23159 0.92702 0.78764 0.72894 0.14141 0.09934 0.17919 1.17446 0.81392 0.74406 0.64785 0.92222 0.74261 0.88812 0.04114 -0.08732 0.26906 1.17457 0.81407 0.79176 0.41401 0.87023 0.93818 0.70066 0.06637 0.12231 0.18387 0.51325 0.25020 0.51621 0.25437 0.50923 0.21385 0.51053 0.21088 0.48529 0.19150 0.51153 0.24690 0.50890 0.33871 0.47184 0.14048 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 Cl O O O N C C C C C C C C C C H H H H H H H H -0.053950 -0.444126 -0.249915 -0.195335 -0.399543 0.535926 0.259574 -0.421855 -0.348205 -0.331736 -0.327298 -0.027990 0.110282 -0.156131 -0.076036 0.236555 0.229425 0.276915 0.278591 0.323208 0.241569 0.152393 0.387682 0.00000 -1.59237375e+00 -5.64396739e-01 1.76447343e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0474 -1.4346 0.0045 4.2941 -141.8074 -83.6916 -96.5043 8.3952 0.0276 -0.0016 -34.4730 23.6428 10.8302 8.3952 0.0276 -0.0016 -409.2157 -28.6366 -0.0343 -26.8988 -69.6111 0.1449 -28.8738 -12.1582 -0.0156 -0.0402 -9065.2896 -725.6610 -98.8844 416.7949 1.1011 -170.0902 -0.0044 -0.1384 -0.0061 -1292.2108 -1207.1301 -157.5518 -0.0058 -0.0325 -58.0359 0 -1125.4374924 9.791E-9 2.886E-4 -25.6298249,17.5778569,8.0519681,6.2416547,0.0204866,-0.0011836 C01 [X(C10H8Cl1N1O3)] -1.5923738 -0.5643967 0.0017645 @ 0.000027082 -0.000471088 0.000010873 0.000046526 0.000220903 0.000050774 -0.000158090 0.000303093 0.000068244 -0.000047932 0.000141729 0.000319725 0.000469308 0.000316669 -0.000018327 -0.000087972 0.000075099 -0.000012299 0.000391727 0.000200815 0.000049195 0.000325196 0.000041626 -0.000003629 0.000113346 -0.000103965 -0.000004789 -0.000202746 -0.000288197 0.000012190 -0.000109692 -0.000003660 0.000010779 0.000275453 -0.000300202 0.000049329 -0.000408225 -0.000468607 -0.000181574 -0.000760449 0.001211266 0.000212724 0.000551414 -0.000628654 -0.000872311 -0.000043048 0.000122561 -0.000001773 -0.000048298 -0.000111072 -0.000001256 0.000023734 0.000115588 -0.000000643 0.000025357 -0.000088137 0.000000257 -0.000147514 0.000082586 0.000004787 0.000062153 -0.000216801 0.000008571 -0.000150129 -0.000006957 0.000296425 -0.000147201 -0.000144596 0.000002727 217.5648999999999 AuxInfo=1/0/N:10,11,8,9,12,15,7,14,6,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s5;s2s3s7;s1s12;s4s14;s8;s9;s10;s11;s5;s12;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000227249 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.5648999999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,15,7,14,6,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s5;s2s3s7;s1s12;s4s14;s8;s9;s10;s11;s5;s12;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20839.inp" -scrdir="/scratch/" chk=000227249-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 000227249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001218 0.000287 0.009755 0.002551 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.981780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.1717459004 174 404 174 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.5648999999999 AuxInfo=1/0/N:10,11,8,9,12,15,7,14,6,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s5;s2s3s7;s1s12;s4s14;s8;s9;s10;s11;s5;s12;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.516655 0.000000 9.419471 2.324255 0.000000 3.144409 10.756767 11.278351 0.000000 3.078250 6.440699 6.513989 4.868269 0.000000 4.470745 5.050376 5.138017 6.158091 1.412782 0.000000 7.278291 2.401383 2.439681 8.892814 4.249232 2.837407 0.000000 5.129672 4.849322 4.304396 7.293014 2.428619 1.423663 2.448063 0.000000 5.506007 4.182933 4.890885 6.590361 2.488250 1.422255 2.453673 2.458212 0.000000 6.527722 3.709585 2.903853 8.573951 3.719148 2.450349 1.420107 1.401581 2.830785 0.000000 6.827195 2.778460 3.709827 7.988137 3.757353 2.446530 1.418792 2.822659 1.404508 2.449684 0.000000 2.767949 7.200060 7.607404 3.670964 1.372501 2.500126 5.229260 3.742010 3.022808 4.941595 4.423748 0.000000 8.746126 1.406516 1.255594 10.350355 5.728847 4.317730 1.480813 3.786663 3.822795 2.492755 2.539314 6.695776 0.000000 1.826308 8.579038 8.908957 2.432607 2.440812 3.771191 6.566474 4.861377 4.403768 6.156639 5.803933 1.381039 8.041419 0.000000 2.830207 9.502529 10.080344 1.260248 3.776566 4.992439 7.676902 6.200710 5.344461 7.432469 6.738107 2.492463 9.124462 1.458093 0.000000 4.763798 5.828050 4.970089 7.301237 2.643016 2.185789 3.441654 1.096488 3.451464 2.168458 3.919143 4.013898 4.660373 4.898092 6.324684 0.000000 5.486439 4.803211 5.837929 6.028342 2.764495 2.198099 3.435797 3.459001 1.093822 3.924443 2.157439 2.765409 4.694699 4.088005 4.768239 4.368816 0.000000 7.205454 4.054507 2.572464 9.470356 4.604243 3.449193 2.169238 2.177424 3.925026 1.094428 3.434413 5.895065 2.672715 7.038799 8.369531 2.512664 5.018549 0.000000 7.674616 2.409587 4.010051 8.511017 4.653914 3.440706 2.170875 3.915761 2.171657 3.435917 1.093186 5.111250 2.755268 6.481841 7.250777 5.012248 2.484583 4.328704 0.000000 2.565371 7.092808 6.856978 4.981838 1.027244 2.089253 4.777736 2.564586 3.386353 3.962444 4.535438 2.036778 6.225379 2.610463 4.062332 2.328590 3.777790 4.668052 5.508552 0.000000 3.775473 6.822298 7.560635 3.951793 2.111203 2.742564 5.124105 4.142209 2.707084 5.138589 4.075019 1.092883 6.527541 2.123326 2.691825 4.652165 2.081829 6.177635 4.560263 2.994307 0.000000 3.816321 9.080351 9.906830 2.077024 3.999914 4.995891 7.469656 6.329976 5.040377 7.435726 6.378573 2.627452 8.863002 2.146749 1.122301 6.639471 4.277438 8.443377 6.738270 4.531480 2.346296 0.000000 10.465338 0.994266 2.382895 11.750547 7.395350 5.994622 3.253058 5.681069 5.173004 4.443781 3.768680 8.186258 1.963790 9.563875 10.496605 6.604173 5.793433 4.595657 3.373262 8.010365 7.816516 10.070868 0.000000 C10H8ClNO3 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 0 217.5648999999999 AuxInfo=1/0/N:10,11,8,9,12,15,7,14,6,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s5;s2s3s7;s1s12;s4s14;s8;s9;s10;s11;s5;s12;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8427971 0.1676537 0.1536729 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= 6105 NPrTT= 31214 LenC2= 5167 LenP2D= 17184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.93D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1125.15220961572 -1124.41086637501 0.741343240708 -1125.04053595859 -0.629669583575 -1125.37481013286 -0.334274174273 -1125.38399343784 -0.009183304977 -1125.43209028461 -0.048096846771 -1125.43621517480 -0.004124890190 -1125.43733738241 -0.001122207613 -1125.43744005637 -0.000102673956 -1125.43746730143 -0.000027245067 -1125.43746795861 -0.000000657174 -1125.43751423604 -0.000046277436 -1125.43751402920 0.000000206845 -1125.43751431614 -0.000000286940 -1125.43751443034 -0.000000114202 -1125.43751447891 -0.000000048575 -1125.43751448274 -0.000000003824 -1125.43751448287 -0.000000000136 -1125.43751448291 -0.000000000035 -1125.43751448291 -0.000000000004 -1125.43751448 20 1.121071067197e+03 -4.551243579638e+03 1.352563252057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594596. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 1.46D+03 3.57D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 4.30D+02 4.66D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 2.21D+00 1.89D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 4.21D-03 9.37D-03. 61 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 1.10D-06 1.04D-04. 14 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 5.94D-11 8.28D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 3.80D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.788 -14.072 136.228 -0.004 -0.012 50.959 706.418 -49.818 291.886 -0.099 -0.041 72.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT957.400S Mon Jan 8 02:58:23 2018 -100.72550 -18.81965 -18.77399 -18.76312 -14.08854 -10.04774 -9.99817 -9.99710 -9.99552 -9.98161 -9.94632 -9.94356 -9.94334 -9.94287 -9.94173 -9.20415 -7.02987 -7.01613 -7.01596 -1.02419 -0.95430 -0.94364 -0.93061 -0.82165 -0.80296 -0.74136 -0.71660 -0.70749 -0.64410 -0.61414 -0.59062 -0.55562 -0.54451 -0.51708 -0.49710 -0.48442 -0.45091 -0.43562 -0.42611 -0.41594 -0.41491 -0.40913 -0.40605 -0.38744 -0.37905 -0.36856 -0.36541 -0.35118 -0.33579 -0.33350 -0.30698 -0.29241 -0.28545 -0.26536 -0.26207 -0.24440 -0.21348 -0.21284 -0.11782 -0.08658 -0.07075 -0.03851 -0.01383 0.00571 0.02980 0.03117 0.06214 0.08137 0.08613 0.10185 0.12549 0.12771 0.13428 0.14030 0.15497 0.16681 0.18135 0.19064 0.20262 0.22062 0.22961 0.23972 0.24185 0.26332 0.26752 0.27298 0.28241 0.29770 0.29942 0.31909 0.31951 0.32160 0.33176 0.34393 0.34604 0.35527 0.36382 0.36701 0.38837 0.39391 0.40394 0.40405 0.40658 0.41483 0.42383 0.42889 0.44763 0.46043 0.47166 0.47173 0.50956 0.51335 0.54578 0.55871 0.59271 0.60023 0.60820 0.62526 0.64342 0.64647 0.66514 0.67691 0.68432 0.70442 0.72506 0.72994 0.76798 0.78123 0.78179 0.80812 0.82402 0.83786 0.84827 0.85092 0.88087 0.90235 0.93072 0.93831 0.95260 0.95450 1.02142 1.05686 1.07406 1.11608 1.13113 1.17676 1.19157 1.21506 1.29287 1.33907 1.43380 1.48769 1.56756 1.68133 1.71046 5.85789 5.88975 5.90468 8.81561 22.22361 22.30528 22.45268 22.51044 22.53916 22.54425 22.61912 22.66781 22.69437 22.74640 31.46096 41.44969 41.52682 41.53361 217.71834 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 Cl O O O N C C C C C C C C C C H H H H H H H H -0.053932 -0.444119 -0.249921 -0.195344 -0.399557 0.535966 0.259650 -0.421781 -0.348347 -0.331805 -0.327276 -0.027991 0.110281 -0.156184 -0.076007 0.236547 0.229473 0.276917 0.278589 0.323197 0.241565 0.152397 0.387681 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 Cl O O O N C C C C C C C C C C -0.053932 -0.056438 -0.249921 -0.195344 -0.076361 0.535966 0.259650 -0.185234 -0.118874 -0.054888 -0.048687 0.213574 0.110281 -0.156184 0.076390 0.00000 -1.62219600e+00 -4.72155753e-01 1.76600111e-03 3.37788473e+02 -1.40720675e+01 1.36228466e+02 -3.79560924e-03 -1.23031758e-02 5.09591689e+01 -12.9951 -4.3861 -0.0028 -0.0022 -0.0020 3.6488 23.3792 38.8569 63.6246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1862 38.8134 63.6196 76.1689 103.1490 150.0840 168.5528 172.7529 224.7413 283.7134 292.0570 342.1964 408.7017 408.9885 435.7466 455.5380 503.0100 506.6179 577.6395 586.5211 593.8311 633.1908 676.0378 682.6334 735.9891 741.5042 762.7161 825.3680 845.0480 851.6292 873.4323 941.6599 981.3540 989.1580 995.2223 1019.5565 1126.0649 1149.3149 1166.8707 1199.6617 1213.1641 1284.5731 1307.4551 1326.7740 1339.3389 1365.4992 1388.1127 1432.9487 1479.9399 1514.7037 1586.1008 1602.4341 1625.3412 1643.6109 1658.3925 2845.9064 3129.6724 3152.2939 3168.7052 3173.4745 3183.0956 3467.8030 3536.2806 6.3048 8.6610 8.6846 6.4495 6.7939 10.4597 5.0283 11.4358 8.6682 7.7515 4.4610 2.3635 2.8601 7.5205 3.0058 7.5575 2.7857 5.2928 5.6211 1.2172 6.4264 7.0557 6.0596 3.3008 1.4509 5.3317 3.6396 1.3277 5.0126 1.7062 1.3314 1.6613 1.3826 1.3646 4.2922 2.9020 1.3805 1.8613 3.6463 1.2171 3.3232 1.3569 1.4172 2.6846 2.1382 2.3224 1.6416 4.1873 1.9413 3.1639 6.1649 7.3526 6.3125 7.9705 4.6748 1.0825 1.0903 1.0896 1.0953 1.0900 1.0958 1.0755 1.0642 0.0020 0.0077 0.0207 0.0220 0.0426 0.1388 0.0842 0.2011 0.2580 0.3676 0.2242 0.1631 0.2815 0.7412 0.3363 0.9240 0.4153 0.8004 1.1051 0.2467 1.3352 1.6667 1.6317 0.9063 0.4630 1.7272 1.2475 0.5329 2.1090 0.7291 0.5984 0.8679 0.7845 0.7866 2.5048 1.7773 1.0314 1.4486 2.9251 1.0321 2.8817 1.3192 1.4274 2.7843 2.2598 2.5514 1.8637 5.0658 2.5051 4.2769 9.1378 11.1238 9.8252 12.6863 7.5750 5.1656 6.2921 6.3795 6.4796 6.4679 6.5415 7.6200 7.8410 0.1054 3.2607 4.4944 1.1256 4.1300 2.3624 0.5556 3.2329 0.6800 0.6456 4.5432 7.9232 0.5848 30.2501 0.1392 3.7376 56.8393 9.9703 15.6785 73.9893 50.3256 0.1220 25.6174 82.1057 32.0307 1.4516 41.1816 0.3293 12.0318 39.7643 77.9899 11.0264 0.2384 0.0286 156.3756 270.1007 19.4755 376.8177 186.3012 0.7917 52.3964 23.1084 7.2950 172.6780 328.3858 1.6730 19.2415 4.4176 42.4122 185.3939 38.8806 865.5223 362.5440 433.9377 275.8549 83.6972 8.5185 8.7325 2.2875 6.5408 3.6820 34.5010 65.9008 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.22 0.00 0.00 0.18 0.00 0.00 -0.21 0.00 0.00 -0.20 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.20 0.00 0.00 -0.17 0.00 0.00 0.18 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.21 0.00 0.00 -0.31 0.00 0.00 0.38 0.00 0.00 -0.31 0.00 0.00 0.33 0.00 0.00 0.06 0.00 0.00 -0.25 0.00 0.00 -0.36 0.00 0.00 0.15 0.00 0.00 0.16 0.00 0.00 0.22 0.00 0.00 0.27 0.00 0.00 0.26 0.00 0.00 -0.27 0.00 0.00 -0.26 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 0.00 -0.25 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.21 0.00 0.00 0.15 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.24 0.00 0.00 -0.29 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 -0.21 0.00 0.00 -0.30 0.00 0.00 -0.10 0.00 0.00 0.36 -0.19 0.03 0.00 -0.13 0.17 0.00 0.10 0.20 0.00 0.17 0.30 0.00 0.01 -0.23 0.00 0.01 -0.20 0.00 0.00 -0.01 0.00 0.09 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