Gaussian 09 GINC-KIMIK2065 CBGUSER 000008458 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.14359999999988 0 1 AuxInfo=1/0/N:14,11,13,10,9,12,8,7,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,12.1,13.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32605.inp" -scrdir="/scratch/" chk=000008458.chk nprocshared=4 mem=3GB #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 000008458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 2 3 4 8 21 7 7 12 9 10 11 14 12 15 13 16 13 17 18 19 20 1.634 1.4545 1.4534 1.7501 0.9861 1.2548 1.2549 1.4197 1.3949 1.395 1.3948 1.4939 1.395 1.0862 1.3947 1.0868 1.3949 1.087 1.0932 1.094 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 5 5 6 1 1 9 8 8 11 8 8 12 9 9 13 7 7 10 11 11 12 9 9 9 18 18 19 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 8 4 8 8 21 6 12 12 9 10 10 11 14 14 12 15 15 13 16 16 10 13 13 12 17 17 18 19 20 19 20 20 107.0601 108.1968 105.0863 120.8284 107.8407 106.7988 115.4074 122.0169 118.9882 118.9949 121.1835 118.8197 119.9967 120.0101 121.3364 118.6536 119.992 119.8756 120.1321 119.9928 120.9607 119.0463 120.0513 119.9496 119.9991 120.0094 117.9663 122.0243 112.2301 110.8473 110.8488 110.4255 105.5624 106.6595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 3 3 4 4 5 5 6 6 1 1 10 10 1 1 9 9 8 8 14 14 8 8 8 11 11 11 8 8 15 15 9 9 16 16 7 7 10 10 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 8 8 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 21 21 21 9 10 9 10 9 10 10 13 10 13 11 14 11 14 12 15 12 15 13 16 13 16 18 19 20 18 19 20 7 13 7 13 12 17 12 17 11 17 11 17 -53.1857 175.1202 61.3107 69.8795 -109.9925 -176.1695 3.9586 -44.9063 135.2218 179.9014 0.0046 -0.1232 179.9801 -179.8656 0.1338 0.0048 -179.9958 179.8783 0.0723 0.0048 -179.8011 -0.0096 -179.8871 179.991 0.1135 -48.7359 75.255 -166.4972 131.2635 -104.7456 13.5022 -179.9065 -0.0098 -0.101 179.7957 0.0046 -179.9799 179.8845 -0.1 179.9019 -0.1143 0.0051 179.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4799 LenP2D= 16276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.34D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00780 0.00913 0.01417 0.01638 0.01781 0.01945 0.02139 0.02155 0.02157 0.02165 0.02181 0.02215 0.07150 0.07242 0.09413 0.10041 0.10587 0.11349 0.15013 0.15499 0.15966 0.16005 0.16028 0.16091 0.16208 0.16985 0.19845 0.21793 0.23220 0.24215 0.24982 0.25003 0.25038 0.25495 0.25931 0.27136 0.29012 0.33522 0.34335 0.34375 0.34615 0.35178 0.35184 0.35441 0.41801 0.42455 0.43230 0.46345 0.46474 0.47757 0.48456 0.50215 0.66275 0.80622 0.81484 0.90524 RFO step: Lambda=-3.99956660D-07. 1 2 3 0.00181681 0.00000398 0.00000000 0.00000393 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 3.51485 3.05339 3.05652 3.57563 1.89233 2.43794 2.43486 2.80849 2.67798 2.64370 2.68855 2.85627 2.66195 2.06923 2.66040 2.06854 2.66494 2.06573 2.08838 2.08696 2.08096 1.91294 1.89309 1.65557 2.08675 1.90356 1.96263 1.88077 2.17505 2.05137 2.05677 2.10307 1.99405 2.18590 2.01103 2.16165 2.11045 2.03544 2.13298 2.11476 2.13196 2.06501 2.08621 2.07464 2.08425 2.12428 2.07774 2.12386 2.08158 1.92865 1.94064 1.93252 1.85871 1.89931 1.90207 1.16447 -1.14199 3.12320 1.21138 -1.94880 -3.10512 0.01788 -0.74820 2.37480 3.14008 0.00238 -0.00215 -3.13985 3.11450 -0.03748 -0.00634 3.12486 -3.11533 0.02420 0.00665 -3.13700 0.00261 3.14045 -3.12893 0.00892 -1.01420 1.04601 -3.11993 2.11643 -2.10654 0.01071 -3.14077 -0.00316 0.00286 3.14047 0.00033 3.14089 -3.13746 0.00310 3.13751 -0.00308 -0.00008 -3.14067 0.00002 -0.00030 -0.00004 -0.00015 0.00002 0.00014 0.00015 0.00003 0.00012 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00010 0.00012 0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00005 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00003 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 0.00037 -0.00029 -0.00006 -0.00074 0.00005 0.00013 0.00015 -0.00006 0.00010 0.00003 -0.00007 0.00001 0.00002 0.00006 0.00004 0.00002 0.00008 0.00002 0.00005 0.00009 0.00000 -0.00013 -0.00037 0.00053 0.00003 0.00013 -0.00011 -0.00118 -0.00005 0.00002 0.00003 -0.00013 0.00021 -0.00008 0.00004 -0.00026 0.00021 0.00006 -0.00009 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00006 -0.00007 0.00018 -0.00021 -0.00006 -0.00015 0.00013 0.00011 0.00274 0.00308 0.00307 -0.00109 -0.00103 -0.00098 -0.00091 -0.00090 -0.00084 0.00014 0.00024 0.00034 0.00044 0.00006 -0.00024 -0.00001 -0.00031 0.00015 0.00012 0.00021 0.00018 -0.00022 -0.00034 0.00008 -0.00004 0.00054 0.00033 0.00030 0.00022 0.00001 -0.00002 -0.00008 -0.00019 -0.00006 -0.00016 0.00024 0.00006 0.00036 0.00018 -0.00013 0.00005 -0.00003 0.00015 -0.00031 -0.00043 0.00001 -0.00046 0.00002 0.00008 0.00008 -0.00003 0.00028 0.00003 -0.00003 0.00005 -0.00006 0.00000 -0.00005 0.00002 -0.00003 0.00000 -0.00007 0.00000 0.00000 0.00040 -0.00060 0.00041 -0.00001 -0.00018 0.00008 0.00045 0.00005 -0.00004 -0.00001 0.00028 -0.00015 -0.00014 -0.00003 0.00023 -0.00019 0.00008 0.00000 -0.00008 0.00010 -0.00007 -0.00003 -0.00001 -0.00004 0.00005 -0.00006 0.00015 -0.00009 -0.00015 -0.00001 0.00008 -0.00018 0.00024 0.00002 0.00315 0.00332 0.00322 -0.00009 -0.00061 0.00047 -0.00005 0.00036 -0.00016 0.00030 0.00022 0.00032 0.00023 -0.00071 0.00020 -0.00013 0.00078 0.00053 0.00056 -0.00001 0.00002 0.00026 0.00043 -0.00062 -0.00045 0.00089 0.00056 0.00064 0.00184 0.00151 0.00160 -0.00006 0.00003 -0.00009 0.00000 -0.00025 0.00012 -0.00042 -0.00006 0.00018 -0.00017 0.00009 -0.00026 0.00006 -0.00072 -0.00006 -0.00120 0.00007 0.00021 0.00023 -0.00009 0.00038 0.00006 -0.00010 0.00006 -0.00004 0.00006 -0.00001 0.00003 0.00005 0.00002 -0.00002 0.00009 0.00000 0.00027 -0.00097 0.00094 0.00003 -0.00005 -0.00003 -0.00073 -0.00001 -0.00001 0.00002 0.00015 0.00006 -0.00022 0.00001 -0.00003 0.00002 0.00014 -0.00009 -0.00005 0.00011 -0.00007 -0.00004 0.00001 -0.00002 0.00000 -0.00005 0.00021 -0.00016 0.00003 -0.00022 0.00003 -0.00034 0.00036 0.00014 0.00589 0.00640 0.00630 -0.00118 -0.00164 -0.00051 -0.00097 -0.00054 -0.00100 0.00044 0.00045 0.00066 0.00067 -0.00065 -0.00005 -0.00014 0.00046 0.00068 0.00068 0.00020 0.00020 0.00004 0.00010 -0.00055 -0.00049 0.00142 0.00088 0.00093 0.00206 0.00152 0.00157 -0.00014 -0.00015 -0.00014 -0.00016 -0.00001 0.00017 -0.00006 0.00012 0.00005 -0.00013 0.00006 -0.00011 3.51491 3.05267 3.05646 3.57443 1.89240 2.43814 2.43508 2.80840 2.67836 2.64376 2.68845 2.85633 2.66191 2.06929 2.66039 2.06858 2.66499 2.06576 2.08836 2.08705 2.08096 1.91321 1.89212 1.65652 2.08678 1.90352 1.96260 1.88004 2.17504 2.05135 2.05679 2.10322 1.99411 2.18568 2.01104 2.16162 2.11048 2.03558 2.13289 2.11471 2.13207 2.06494 2.08616 2.07465 2.08424 2.12429 2.07769 2.12407 2.08142 1.92868 1.94043 1.93254 1.85837 1.89967 1.90221 1.17036 -1.13558 3.12950 1.21020 -1.95044 -3.10563 0.01692 -0.74875 2.37380 3.14052 0.00284 -0.00149 -3.13918 3.11385 -0.03753 -0.00648 3.12533 -3.11465 0.02489 0.00684 -3.13680 0.00265 3.14055 -3.12947 0.00843 -1.01278 1.04690 -3.11899 2.11849 -2.10502 0.01228 -3.14091 -0.00331 0.00271 3.14031 0.00033 3.14107 -3.13753 0.00321 3.13756 -0.00320 -0.00002 -3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000048 0.009680 0.001816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.831869e-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 1 1 1 1 2 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 2 3 4 8 21 7 7 12 9 10 11 14 12 15 13 16 13 17 18 19 20 1.86 1.6158 1.6174 1.8921 1.0014 1.2901 1.2885 1.4862 1.4171 1.399 1.4227 1.5115 1.4086 1.095 1.4078 1.0946 1.4102 1.0931 1.1051 1.1044 1.1012 -DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 5 5 6 1 1 9 8 8 11 8 8 12 9 9 13 7 7 10 11 11 12 9 9 9 18 18 19 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 8 4 8 8 21 6 12 12 9 10 10 11 14 14 12 15 15 13 16 16 10 13 13 12 17 17 18 19 20 19 20 20 109.6031 108.466 94.8574 119.562 109.0662 112.4505 107.7605 124.6209 117.5347 117.8444 120.4969 114.2509 125.2427 115.2235 123.8537 120.9201 116.622 122.2108 121.1671 122.1523 118.3166 119.5308 118.8682 119.4188 121.7126 119.0459 121.6883 119.2658 110.5034 111.1906 110.7251 106.496 108.8222 108.9806 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3 4 8 2 2 3 3 4 4 5 5 6 6 1 1 10 10 1 1 9 9 8 8 14 14 8 8 8 11 11 11 8 8 15 15 9 9 16 16 7 7 10 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 8 8 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 21 21 21 9 10 9 10 9 10 10 13 10 13 11 14 11 14 12 15 12 15 13 16 13 16 18 19 20 18 19 20 7 13 7 13 12 17 12 17 11 17 11 66.7195 -65.4309 178.9463 69.4069 -111.6582 -177.9104 1.0245 -42.8689 136.066 179.9136 0.1365 -0.1233 -179.9004 178.448 -2.1475 -0.363 179.0415 -178.4954 1.3868 0.3809 -179.7369 0.1493 179.9344 -179.2742 0.5109 -58.1096 59.9321 -178.7586 121.2625 -120.6959 0.6134 -179.9527 -0.181 0.1637 179.9354 0.0191 179.96 -179.7635 0.1774 179.766 -0.1764 -0.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.14359999999988 AuxInfo=1/0/N:14,11,13,10,9,12,8,7,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,12.1,13.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633968 0.000000 1.454459 2.485908 0.000000 1.453386 2.503076 2.528712 0.000000 6.275596 7.043951 6.303629 7.161042 0.000000 5.230824 6.093092 4.803180 6.302756 2.195256 0.000000 5.147411 5.972647 5.073064 6.109514 1.254828 1.254922 0.000000 1.750146 2.687278 2.595805 2.577910 4.721478 4.122972 3.714474 0.000000 2.745355 3.318802 3.892683 3.061752 4.940350 4.941772 4.209389 1.394927 0.000000 2.713436 3.662190 2.874197 3.731548 3.570234 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4.335950 1.417125 0.000000 2.777020 3.700441 3.005219 4.015157 3.644880 2.769689 2.492889 1.398985 2.500682 0.000000 4.172791 4.565034 5.253512 4.747978 4.183739 4.806853 3.788226 2.398075 1.422720 2.834386 0.000000 4.097178 4.837909 4.405832 5.195380 2.376093 2.378593 1.486187 2.389048 2.849774 1.408641 2.428686 0.000000 4.667151 5.210333 5.367083 5.512845 2.776554 3.652129 2.501282 2.777296 2.477481 2.461999 1.407824 1.410224 0.000000 3.241602 3.324647 4.803666 3.158822 6.538729 6.554534 5.847250 2.584424 1.511474 3.892535 2.553159 4.361123 3.858361 0.000000 2.873232 3.900969 2.480118 4.234308 3.996641 2.453838 2.717430 2.188434 3.490645 1.094989 3.929373 2.186278 3.456182 4.772720 0.000000 5.047528 5.282858 6.251971 5.418279 4.838407 5.775063 4.666609 3.394750 2.167896 3.929004 1.094626 3.420973 2.167788 2.738948 5.023991 0.000000 5.759206 6.251912 6.407746 6.578019 2.430698 3.974364 2.696262 3.870202 3.472756 3.441002 2.189459 2.165852 1.093139 4.741733 4.344494 2.521678 0.000000 3.135712 2.631730 4.703646 3.185543 7.082096 6.921875 6.317020 2.897362 2.162405 4.228373 3.284406 4.857688 4.500121 1.105126 4.990613 3.516083 5.411890 0.000000 3.135127 3.601943 4.697249 2.525111 7.104104 6.952378 6.342647 2.919182 2.170472 4.255549 3.288132 4.879619 4.512475 1.104372 5.021971 3.510218 5.421575 1.770322 0.000000 4.337517 4.302937 5.883603 4.183761 6.818074 7.171172 6.312255 3.479775 2.162226 4.662673 2.639143 4.854081 4.045682 1.101197 5.633933 2.361093 4.738727 1.794213 1.795372 0.000000 2.366128 1.001378 3.067519 3.035915 8.015909 6.919233 6.905907 3.669873 4.252544 4.562459 5.542491 5.770303 6.199820 4.083124 4.612078 6.233540 7.247399 3.303181 4.200821 5.051018 0.000000 1.0427206 0.3905542 0.3079325 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4750 LenP2D= 15958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.28D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1097.95489289972 -1098.10109615283 -0.146203253103 -1097.90221715271 0.198879000121 -1095.98785821271 1.914358939996 -1098.53069448924 -2.542836276529 -1098.09012785532 0.440566633915 -1098.55553337746 -0.465405522130 -1098.60435740123 -0.048824023774 -1098.62650534490 -0.022147943667 -1098.62979612087 -0.003290775978 -1098.62986262610 -0.000066505227 -1098.62988932894 -0.000026702842 -1098.62989023154 -0.000000902594 -1098.62970970211 0.000180529429 -1098.62970955245 0.000000149656 -1098.62970988195 -0.000000329501 -1098.62970989380 -0.000000011846 -1098.62971004529 -0.000000151485 -1098.62971006289 -0.000000017601 -1098.62971006408 -0.000000001194 -1098.62971006425 -0.000000000166 -1098.62971006424 0.000000000005 -1098.62971006 22 1.096665660911e+03 -4.692034199323e+03 1.443603949121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61357626e-01 2.06487441e+00 1.13917549e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.056032173 0.041966308 0.028454055 0.040347084 0.022609744 0.073915085 -0.042630173 -0.162918192 -0.014186009 0.107292076 0.066760695 -0.103029897 -0.037451635 0.034176176 0.001596021 0.007780006 -0.049921375 -0.001128824 -0.005735932 -0.005297310 -0.000353896 -0.052617006 0.019660101 0.010160879 0.022515202 0.018595427 0.000006761 0.004231006 -0.016432543 -0.000044379 -0.012013076 -0.002512833 -0.000704525 0.026033156 0.015321236 -0.000797830 -0.007996510 0.017160362 0.000257823 0.002261333 0.015941554 0.004085595 -0.001822746 -0.006696052 -0.000515319 0.002870390 0.004128378 0.000281887 -0.007234324 -0.003149395 0.000077398 0.008017572 -0.005333448 -0.000548438 0.006676037 -0.003922691 -0.003128145 -0.003368390 0.004707876 0.000563736 -0.001121898 -0.004844016 0.005038022 0.162918192 0.035662923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1098.71352489641 -1098.71354065143 -0.000015755011 -1098.71353264237 0.000008009058 -1098.71354121305 -0.000008570686 -1098.71354156608 -0.000000353029 -1098.71354157224 -0.000000006158 -1098.71354163502 -0.000000062781 -1098.71354163781 -0.000000002790 -1098.71354163810 -0.000000000293 -1098.71354163814 -0.000000000040 -1098.71354163815 -0.000000000003 -1098.71354164 11 1.094639687181e+03 -4.602274930299e+03 1.400630108370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.342530 -18.824589 -18.820221 -18.820066 -18.806573 -18.805817 -14.231502 -10.005500 -10.001391 -9.989637 -9.976351 -9.969679 -9.964141 -9.925055 -7.932954 -5.952497 -5.951710 -5.950075 -1.130458 -1.025607 -0.975656 -0.940528 -0.922002 -0.857204 -0.786160 -0.755051 -0.706494 -0.679221 -0.633686 -0.601698 -0.566585 -0.520540 -0.502556 -0.490038 -0.488707 -0.473412 -0.465745 -0.452864 -0.440526 -0.432250 -0.415633 -0.396491 -0.387244 -0.376421 -0.369657 -0.366471 -0.307257 -0.301773 -0.292169 -0.287145 -0.284993 -0.281098 -0.278555 -0.274148 -0.266825 -0.257861 -0.158745 -0.143663 -0.112298 -0.082301 -0.063503 -0.029919 -0.007444 0.029935 0.043815 0.050087 0.082929 0.087722 0.109783 0.115937 0.132275 0.134742 0.144099 0.150313 0.175731 0.187175 0.201775 0.218603 0.236560 0.245309 0.262839 0.269581 0.284680 0.290037 0.310378 0.319615 0.325627 0.333529 0.343886 0.348338 0.362171 0.366206 0.377594 0.394821 0.409015 0.439995 0.456024 0.474112 0.485965 0.502573 0.517065 0.520737 0.533847 0.544372 0.562626 0.575015 0.579329 0.599044 0.613552 0.645075 0.653888 0.660370 0.667600 0.704965 0.720285 0.729682 0.742057 0.758648 0.771081 0.790897 0.803641 0.811460 0.839696 0.871760 0.890531 0.924687 0.938386 0.977530 0.987395 1.035425 1.050655 1.076309 1.095972 1.110987 1.174048 1.257379 1.264183 1.300214 1.347814 1.388843 1.398014 1.527827 1.580463 1.732483 4.991165 5.034586 5.076553 7.299935 22.219630 22.497548 22.525535 22.592920 22.620431 22.642328 22.731317 31.321692 41.333432 41.390220 41.428843 41.431173 41.537401 191.532665 121.098352 29.119272 29.116585 29.116777 29.117952 29.118391 22.046752 15.954286 15.952358 15.955828 15.952869 15.954155 15.954572 15.954983 18.408094 17.470719 17.476380 17.477473 2.500150 2.584818 2.818134 2.775867 2.871611 1.579509 1.804046 1.765475 1.732714 2.479575 1.837401 1.664914 1.951000 2.226911 2.079800 1.686474 1.745069 1.953480 1.666544 2.380110 1.439543 2.391458 1.008329 1.868412 1.608366 1.468316 1.161260 1.441187 2.145427 1.850736 1.983792 2.285009 2.189639 1.438449 2.276276 2.378839 2.444830 2.590576 2.416226 3.337246 2.107900 1.933649 2.615060 2.940693 2.959160 1.536077 2.898485 1.962002 1.293107 1.657009 1.373217 1.517239 2.011745 1.639756 1.649914 0.911049 2.368906 2.210293 1.355445 1.446013 1.378167 1.416174 1.668573 1.503614 1.816003 1.474809 2.019779 2.039016 1.731786 1.660660 1.909772 2.349186 1.807023 2.197438 1.913883 2.442477 2.371296 2.055510 2.010829 1.668984 2.270018 2.443780 2.442057 2.772509 2.388856 2.547214 3.317933 2.553454 2.532233 2.430228 2.193715 2.509471 2.629639 2.603240 2.384432 2.648462 2.468095 2.446325 2.523989 2.572338 2.590903 2.746161 2.507181 2.485136 2.822915 2.806893 2.755267 2.974161 2.918516 3.001584 2.935996 3.162694 2.849147 2.950540 2.822905 2.847016 2.604199 3.246271 2.776758 4.128248 3.988526 4.456105 3.313771 4.869507 4.805745 5.364053 13.809830 13.875226 13.874075 29.713739 57.409148 57.412665 57.406338 57.403236 57.387789 57.397427 57.385957 80.066957 105.860765 105.855088 105.851960 105.851854 105.838301 495.339077 1.094639687181D+03 PT2227.800S 2017-04-17T06:56:36.000+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 S O O O O O N C C C C C C C H H H H H H H 1.184667 -0.579205 -0.531804 -0.505661 -0.191220 -0.186423 0.027418 -0.356354 0.552218 -0.412977 -0.360602 0.432474 -0.378556 -0.794789 0.348028 0.266725 0.299872 0.262123 0.290890 0.228764 0.404409 0.00000 -18.80582 -14.23150 -10.00550 -10.00139 -9.98964 -9.97635 -9.96968 -9.96414 -9.92505 -7.93295 -5.95250 -5.95171 -5.95008 -1.13046 -1.02561 -0.97566 -0.94053 -0.92200 -0.85720 -0.78616 -0.75505 -0.70649 -0.67922 -0.63369 -0.60170 -0.56659 -0.52054 -0.50256 -0.49004 -0.48871 -0.47341 -0.46575 -0.45286 -0.44053 -0.43225 -0.41563 -0.39649 -0.38724 -0.37642 -0.36966 -0.36647 -0.30726 -0.30177 -0.29217 -0.28714 -0.28499 -0.28110 -0.27855 -0.27415 -0.26683 -0.25786 -0.15874 -0.14366 -0.11230 -0.08230 -0.06350 -0.02992 -0.00744 0.02993 0.04382 0.05009 0.08293 0.08772 0.10978 0.11594 0.13227 0.13474 0.14410 0.15031 0.17573 0.18717 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0.07477 0.00796 -0.15130 0.04515 0.33085 0.03130 -0.09561 -0.02755 0.01907 0.02517 0.04632 -0.13332 -0.03964 -0.03066 -0.06935 -0.01715 -0.00073 -0.00275 0.00430 0.00005 0.00361 -0.00238 -0.00383 -0.06925 -0.01170 -0.00974 -0.01729 -0.00436 -0.01434 1 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74108 1.22731 0.97839 1.00456 1.16052 0.56317 1.79767 1.79704 1.79493 0.20888 0.20814 0.20998 0.70902 0.71016 0.66283 0.44856 0.34257 0.45137 1.13264 0.85921 0.96392 0.95912 1.12890 1.22549 0.98565 0.40150 0.51699 0.39438 1.13289 0.85882 0.98676 1.01099 1.19523 0.85728 1.20180 0.46959 0.29700 0.47729 1.13289 0.85886 0.98430 1.01583 1.03540 1.19268 1.02580 0.39466 0.46635 0.38433 1.13277 0.85881 0.99280 0.93065 1.03748 1.20860 1.03703 0.26785 0.36216 0.36784 1.13278 0.85880 0.99378 0.93002 1.37583 0.87255 1.03371 0.44790 0.17717 0.36389 1.15966 0.83047 0.89526 0.64176 0.98939 0.95710 0.96338 0.14904 0.07683 0.31094 1.17443 0.81376 0.74371 0.66111 0.81835 0.89203 0.86298 0.00855 -0.04637 0.25658 1.17447 0.81389 0.76744 0.38964 0.93678 0.89624 0.72050 -0.08369 -0.30498 0.17031 1.17435 0.81395 0.75514 0.59172 0.89681 0.99385 0.73276 0.04987 0.20289 0.18801 1.17440 0.81404 0.75590 0.55574 0.90108 0.94827 0.76167 0.00950 0.19106 0.23955 1.17439 0.81397 0.76803 0.36578 0.81031 0.91705 0.84865 -0.11067 -0.22596 0.22516 1.17441 0.81402 0.76002 0.55990 0.96809 0.91521 0.72422 0.15363 0.08811 0.20115 1.17414 0.81431 0.72126 0.74039 0.88006 0.91949 0.95138 0.15214 0.20826 0.23361 0.49451 0.15824 0.51237 0.22986 0.50464 0.19973 0.50070 0.22296 0.49990 0.21814 0.51076 0.26060 0.47209 0.13971 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O N C C C C C C C H H H H H H H 0.983827 -0.567812 -0.487662 -0.491098 -0.195976 -0.186429 0.026188 -0.185129 0.519391 -0.399363 -0.351220 0.413294 -0.358750 -0.795050 0.347249 0.257769 0.295633 0.276338 0.281958 0.228644 0.388199 0.00000 9.23872057e-01 2.02395558e+00 5.80786290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3482 5.1444 1.4762 5.8445 -102.4871 -87.1324 -90.3898 -3.3722 8.1455 -3.0423 -9.1507 6.2040 2.9467 -3.3722 8.1455 -3.0423 37.6409 70.4672 -3.4167 -12.5455 19.0043 39.1522 -19.4936 -1.9795 4.7136 -12.5123 -3160.0940 -1122.9932 -242.0831 -47.8122 128.8381 63.6749 -12.0859 -11.5760 -12.2113 -668.6483 -489.9239 -230.3199 -55.0403 7.3654 10.7503 0 -1098.7135416 5.835E-9 7.952E-5 -6.8033036,4.6125396,2.1907641,-2.5071539,6.0559672,-2.2618716 C01 [X(C7H7N1O5S1)] 0.9238721 2.0239556 0.5807863 @ -0.000258861 -0.000241407 -0.000047055 0.000046399 0.000011011 0.000000058 0.000070148 0.000295369 0.000010446 -0.000005041 0.000014561 0.000062036 -0.000111927 0.000082830 0.000022989 0.000002602 -0.000145754 0.000023531 0.000080766 0.000047222 -0.000073646 0.000134506 -0.000214670 -0.000014343 -0.000000412 0.000139119 0.000036516 -0.000013633 0.000022346 -0.000024461 -0.000001556 -0.000073092 -0.000024817 0.000044935 -0.000004806 0.000012918 0.000006901 0.000073946 0.000016980 -0.000014013 0.000092360 0.000033346 -0.000007567 -0.000012840 0.000005111 0.000007421 0.000012305 0.000005338 -0.000019456 -0.000020783 -0.000003247 0.000013206 -0.000046545 -0.000024508 0.000019672 -0.000023195 -0.000008506 -0.000016916 -0.000008751 -0.000001216 0.000022825 0.000000774 -0.000007468 210.14359999999988 AuxInfo=1/0/N:14,11,13,10,9,12,8,7,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,12.1,13.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2197 CBGUSER 000008458 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H7NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.14359999999988 0 1 AuxInfo=1/0/N:14,11,13,10,9,12,8,7,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,12.1,13.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-188446.inp" -scrdir="/scratch/" chk=000008458-Freq.chk nprocshared=24 mem=100GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000311 0.000087 0.043149 0.010910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.727052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.2916100426 162 376 162 56 56 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 21 21 21 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 0 210.14359999999988 AuxInfo=1/0/N:14,11,13,10,9,12,8,7,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,12.1,13.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.859977 0.000000 1.615787 2.843743 0.000000 1.617440 2.825137 2.793858 0.000000 6.416707 7.096520 6.459466 7.526269 0.000000 5.301356 6.152464 4.835225 6.585965 2.283268 0.000000 5.261316 6.027430 5.190770 6.447355 1.290100 1.288470 0.000000 1.892141 2.763281 2.861531 2.921262 4.765028 4.166180 3.754049 0.000000 2.882710 3.316646 4.171860 3.387686 5.061058 5.069683 4.335950 1.417125 0.000000 2.777019 3.700441 3.005219 4.015157 3.644880 2.769689 2.492889 1.398984 2.500682 0.000000 4.172791 4.565034 5.253512 4.747978 4.183738 4.806853 3.788225 2.398075 1.422720 2.834386 0.000000 4.097177 4.837910 4.405832 5.195380 2.376093 2.378592 1.486186 2.389048 2.849775 1.408641 2.428686 0.000000 4.667151 5.210333 5.367084 5.512845 2.776554 3.652129 2.501281 2.777296 2.477482 2.461999 1.407824 1.410224 0.000000 3.241602 3.324647 4.803666 3.158822 6.538728 6.554534 5.847250 2.584424 1.511474 3.892535 2.553160 4.361124 3.858362 0.000000 2.873233 3.900970 2.480118 4.234308 3.996641 2.453837 2.717429 2.188435 3.490646 1.094989 3.929373 2.186278 3.456183 4.772721 0.000000 5.047527 5.282858 6.251972 5.418279 4.838406 5.775062 4.666608 3.394751 2.167897 3.929004 1.094627 3.420973 2.167788 2.738948 5.023991 0.000000 5.759205 6.251912 6.407745 6.578019 2.430697 3.974364 2.696261 3.870202 3.472756 3.441001 2.189458 2.165852 1.093138 4.741733 4.344493 2.521678 0.000000 3.135711 2.631730 4.703646 3.185542 7.082095 6.921874 6.317019 2.897362 2.162404 4.228372 3.284405 4.857687 4.500121 1.105125 4.990613 3.516083 5.411890 0.000000 3.135127 3.601943 4.697249 2.525111 7.104104 6.952378 6.342646 2.919182 2.170472 4.255549 3.288132 4.879620 4.512476 1.104372 5.021972 3.510219 5.421575 1.770322 0.000000 4.337517 4.302937 5.883603 4.183761 6.818074 7.171171 6.312255 3.479775 2.162226 4.662673 2.639143 4.854081 4.045682 1.101196 5.633934 2.361093 4.738727 1.794213 1.795372 0.000000 2.366129 1.001378 3.067519 3.035915 8.015909 6.919233 6.905907 3.669873 4.252544 4.562459 5.542491 5.770304 6.199821 4.083124 4.612078 6.233541 7.247399 3.303181 4.200821 5.051019 0.000000 C7H7NO5S 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 0 210.14359999999988 AuxInfo=1/0/N:14,11,13,10,9,12,8,7,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,12.1,13.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0427206 0.3905542 0.3079325 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= 5253 NPrTT= 26879 LenC2= 4750 LenP2D= 15958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.28D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1097.97377018113 -1098.03206943451 -0.058299253375 -1084.32136048101 13.710708953496 -1097.86567337764 -13.544312896628 -1097.60312133877 0.262552038873 -1098.69349637616 -1.090375037396 -1098.63599581006 0.057500566099 -1098.65746706796 -0.021471257896 -1098.71003664850 -0.052569580544 -1098.71346123964 -0.003424591135 -1098.71345519847 0.000006041168 -1098.71355852452 -0.000103326044 -1098.71356869068 -0.000010166163 -1098.71357174119 -0.000003050508 -1098.71355413299 0.000017608197 -1098.71354637980 0.000007753189 -1098.71355484659 -0.000008466791 -1098.71355507180 -0.000000225211 -1098.71355504958 0.000000022223 -1098.71355512823 -0.000000078646 -1098.71355514023 -0.000000012005 -1098.71355514110 -0.000000000871 -1098.71355514137 -0.000000000268 -1098.71355514144 -0.000000000070 -1098.71355514 24 1.094639605979e+03 -4.602274756039e+03 1.400629984876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89433946. IVT= 102448 IEndB= 102448 NGot= 13421772800 MDV= 13334504147 LenX= 13334504147 LenY= 13334477462 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 13421772424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337963. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.99D-15 1.52D-09 XBig12= 4.72D+02 1.12D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.99D-15 1.52D-09 XBig12= 5.34D+02 4.06D+00. 63 vectors produced by pass 2 Test12= 8.99D-15 1.52D-09 XBig12= 1.31D+00 1.62D-01. 63 vectors produced by pass 3 Test12= 8.99D-15 1.52D-09 XBig12= 1.63D-03 4.80D-03. 56 vectors produced by pass 4 Test12= 8.99D-15 1.52D-09 XBig12= 4.65D-07 6.62D-05. 14 vectors produced by pass 5 Test12= 8.99D-15 1.52D-09 XBig12= 4.45D-11 7.96D-07. 3 vectors produced by pass 6 Test12= 8.99D-15 1.52D-09 XBig12= 9.13D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 325 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.551 4.615 140.778 -1.015 0.303 70.463 365.680 13.068 377.967 -20.584 3.036 162.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT844.400S 2017-04-17T06:57:19.000+02:00 -88.34253 -18.82459 -18.82022 -18.82007 -18.80658 -18.80581 -14.23150 -10.00550 -10.00140 -9.98964 -9.97635 -9.96968 -9.96414 -9.92506 -7.93295 -5.95250 -5.95171 -5.95007 -1.13046 -1.02561 -0.97566 -0.94053 -0.92200 -0.85721 -0.78616 -0.75505 -0.70650 -0.67922 -0.63369 -0.60170 -0.56659 -0.52054 -0.50256 -0.49004 -0.48871 -0.47341 -0.46575 -0.45287 -0.44053 -0.43225 -0.41564 -0.39649 -0.38725 -0.37642 -0.36966 -0.36647 -0.30726 -0.30177 -0.29217 -0.28715 -0.28499 -0.28110 -0.27856 -0.27415 -0.26682 -0.25786 -0.15875 -0.14366 -0.11230 -0.08230 -0.06350 -0.02992 -0.00744 0.02993 0.04381 0.05009 0.08293 0.08772 0.10978 0.11593 0.13228 0.13474 0.14410 0.15032 0.17573 0.18717 0.20177 0.21860 0.23657 0.24531 0.26284 0.26959 0.28468 0.29003 0.31038 0.31960 0.32561 0.33354 0.34388 0.34833 0.36217 0.36621 0.37758 0.39482 0.40902 0.43998 0.45602 0.47411 0.48596 0.50257 0.51706 0.52073 0.53386 0.54437 0.56262 0.57502 0.57933 0.59904 0.61355 0.64507 0.65389 0.66037 0.66761 0.70496 0.72028 0.72967 0.74206 0.75864 0.77108 0.79092 0.80366 0.81146 0.83970 0.87176 0.89053 0.92468 0.93839 0.97753 0.98738 1.03542 1.05067 1.07630 1.09597 1.11100 1.17405 1.25738 1.26419 1.30021 1.34783 1.38885 1.39802 1.52783 1.58049 1.73249 4.99117 5.03459 5.07655 7.29993 22.21963 22.49755 22.52553 22.59292 22.62043 22.64233 22.73131 31.32169 41.33343 41.39022 41.42884 41.43117 41.53740 191.53266 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 S O O O O O N C C C C C C C H H H H H H H 0.983989 -0.567837 -0.487648 -0.491138 -0.195976 -0.186425 0.026174 -0.185309 0.519278 -0.399259 -0.351217 0.413371 -0.358732 -0.795020 0.347240 0.257767 0.295615 0.276334 0.281960 0.228639 0.388196 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 S O O O O O N C C C C C C C 0.983989 -0.179642 -0.487648 -0.491138 -0.195976 -0.186425 0.026174 -0.185309 0.519278 -0.052018 -0.093450 0.413371 -0.063117 -0.008088 0.00000 8.25857202e-01 2.07843553e+00 5.34446462e-01 1.77551231e+02 4.61460152e+00 1.40778484e+02 -1.01474772e+00 3.03429142e-01 7.04627115e+01 -6.8037 -6.0282 -0.0026 -0.0026 -0.0018 6.8540 48.0363 53.5590 102.4637 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 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 48.0086 53.5523 102.3642 111.2127 119.2446 133.4137 171.5534 199.5924 223.6675 240.6133 254.8565 292.7253 313.0200 334.4406 348.9081 388.9242 442.4115 451.1320 514.0911 525.6574 553.3410 615.5669 666.3686 689.7474 713.2849 753.6933 826.2146 840.6696 852.4691 956.0835 961.2681 997.4257 1003.1619 1009.0680 1049.5344 1054.9830 1098.6652 1143.9385 1205.4194 1220.6898 1263.3454 1355.2640 1390.5661 1406.3201 1410.6248 1458.3430 1460.8039 1477.6938 1578.7181 1604.2581 2995.1213 3077.4751 3110.5221 3154.9756 3161.5798 3185.8216 3482.8508 10.7415 12.3318 1.8057 4.5468 5.5103 2.0530 2.5295 2.8102 4.0096 8.7657 2.9720 4.9933 5.8866 7.0956 7.3883 6.5096 6.1932 3.4227 5.8485 5.6465 10.8213 7.3155 7.9863 6.1738 3.4715 7.2592 9.2610 9.1408 1.3247 1.4616 7.3944 1.3626 1.7714 2.3646 1.1914 1.5556 2.9811 1.2453 4.0054 5.5209 1.4162 4.1185 7.3041 4.8797 1.3025 1.0549 2.7029 1.1234 7.3218 7.4353 1.0372 1.0965 1.1006 1.0905 1.0925 1.0956 1.0662 0.0146 0.0208 0.0111 0.0331 0.0462 0.0215 0.0439 0.0660 0.1182 0.2990 0.1137 0.2521 0.3398 0.4676 0.5299 0.5801 0.7142 0.4104 0.9107 0.9193 1.9522 1.6332 2.0894 1.7306 1.0406 2.4296 3.7247 3.8061 0.5672 0.7872 4.0257 0.7987 1.0503 1.4185 0.7732 1.0201 2.1201 0.9601 3.4290 4.8470 1.3318 4.4569 8.3214 5.6860 1.5271 1.3219 3.3983 1.4453 10.7517 11.2745 5.4820 6.1188 6.2738 6.3952 6.4342 6.5518 7.6203 0.5304 0.5239 0.7647 0.9544 2.3873 0.4647 29.1053 17.7577 15.0138 11.7190 28.6931 9.4447 32.8179 8.8448 2.5064 20.5439 48.5746 15.6326 54.5055 1.9008 107.1959 4.1898 6.0169 1.9288 15.6659 17.5320 30.4530 49.8122 20.2691 32.7407 75.3530 2.4956 7.3059 4.9631 74.1916 11.0613 26.2140 15.8414 206.2649 122.2485 1.1898 27.3686 68.9941 22.9944 31.5273 23.0317 12.7407 35.4967 0.1010 36.1752 4.9707 1.1773 15.8060 4.2190 24.5020 2.9457 53.2844 16 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.01 -0.02 0.02 0.27 0.30 -0.14 0.00 -0.03 0.37 -0.20 -0.18 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