Gaussian 09 GINC-KIMIK2069 CBGUSER 000237925 EM64L-G09RevD.01 9-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 204.16219999999993 0 1 AuxInfo=1/0/N:12,14,13,8,7,9,11,10,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:24SOOO1N2N2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s7;s2s6s8;s1s5s6;s3s4s7;s2;s1;s3;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3980.inp" -scrdir="/scratch/" chk=000237925.chk nprocshared=4 mem=3GB #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 000237925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 12 12 12 13 13 13 14 14 14 10 13 9 12 11 14 11 7 10 9 10 8 11 9 15 16 17 18 19 20 21 22 23 24 1.7523 1.7992 1.3523 1.4618 1.363 1.4571 1.2106 1.3642 1.3637 1.367 1.369 1.3957 1.5102 1.4186 1.0908 1.0964 1.0943 1.0943 1.0983 1.0981 1.0983 1.0962 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 10 9 11 7 9 5 5 8 7 7 9 2 2 6 1 1 5 3 3 4 2 2 2 16 16 17 1 1 1 19 19 20 3 3 3 22 22 23 1 2 3 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 12 14 10 10 8 11 11 9 15 15 6 8 8 5 6 6 4 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 104.0049 117.5778 115.8638 116.3328 115.6629 123.023 118.8366 118.1403 116.0873 122.4375 121.4753 120.8037 116.3245 122.8718 114.4922 119.4856 126.0222 122.9353 111.7946 125.27 101.2028 109.8371 109.8415 112.1852 112.185 111.1465 112.0838 107.6856 112.0886 108.7395 107.4197 108.7398 101.8855 109.7364 109.7351 112.0845 112.081 110.9424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 12 12 9 9 9 14 14 11 11 11 10 10 7 7 10 10 9 9 5 5 11 11 5 5 8 8 7 7 15 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 13 13 13 9 9 12 12 12 11 11 14 14 14 7 7 10 10 9 9 10 10 8 8 8 8 11 11 11 11 9 9 9 9 5 6 19 20 21 6 8 16 17 18 4 7 22 23 24 8 11 1 6 2 8 1 5 9 15 9 15 3 4 3 4 2 6 2 6 -179.992 0.0017 -60.4069 -179.9628 60.478 -0.0103 179.9901 -179.9779 61.293 -61.2471 -0.0291 -179.9919 -179.9943 61.0785 -61.0716 -0.0099 -179.9906 179.9917 -0.0014 179.9951 -0.0053 -179.9841 0.0087 0.0127 -179.9713 179.9935 0.0096 -0.5264 179.5118 179.4919 -0.4699 179.995 -0.0046 -0.0209 179.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29726 LenC2= 5253 LenP2D= 17295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.64D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00629 0.00874 0.00933 0.01003 0.01605 0.01949 0.01960 0.02010 0.02044 0.02128 0.02159 0.02180 0.02323 0.05165 0.07262 0.09980 0.10066 0.10161 0.10426 0.10649 0.10661 0.15667 0.16000 0.16000 0.16000 0.16000 0.16022 0.16030 0.16076 0.16804 0.20470 0.22803 0.23742 0.25000 0.25000 0.25000 0.25000 0.25001 0.25082 0.25992 0.26236 0.28323 0.29798 0.32083 0.33872 0.33876 0.33969 0.34093 0.34125 0.34319 0.34323 0.34373 0.34715 0.35378 0.37117 0.39953 0.41634 0.44282 0.48800 0.49663 0.50664 0.51771 0.52527 0.55987 0.89998 RFO step: Lambda=-2.53606384D-06. 1 2 3 0.00251250 0.00000644 0.00000000 0.00000265 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.43057 3.55494 2.60139 2.79714 2.60857 2.80470 2.37528 2.59035 2.56824 2.56554 2.58622 2.66305 2.84904 2.68362 2.05996 2.07673 2.08406 2.08405 2.07640 2.08070 2.07637 2.07515 2.08403 2.08407 1.75966 2.04565 2.01207 2.01973 2.02528 2.14540 2.08466 2.05312 2.02359 2.12306 2.13654 2.09186 2.04900 2.14232 1.99502 2.07812 2.21005 2.16121 1.97199 2.14996 1.81852 1.92784 1.92792 1.94066 1.94069 1.90717 1.91896 1.83713 1.91773 1.93322 1.92172 1.93351 1.82248 1.92325 1.92287 1.94429 1.94411 1.90580 -3.13762 0.00202 -1.06746 3.13286 1.05030 0.00054 -3.14132 -3.14098 1.05666 -1.05536 -0.00421 -3.13895 3.13887 1.04910 -1.05494 -0.00002 -3.14071 3.13900 -0.00046 3.14129 -0.00002 -3.13889 0.00048 0.00041 -3.14083 3.14112 -0.00012 -0.00559 -3.14037 3.13686 0.00207 3.14148 -0.00039 -0.00046 3.14085 -0.00020 -0.00023 0.00009 0.00019 0.00008 -0.00003 0.00008 -0.00006 0.00003 0.00009 0.00027 0.00003 0.00033 0.00005 0.00001 0.00005 0.00005 0.00005 0.00009 0.00011 0.00009 0.00003 0.00012 0.00011 0.00001 0.00042 -0.00014 -0.00005 0.00005 0.00007 0.00006 -0.00014 0.00010 0.00002 -0.00012 0.00017 -0.00002 -0.00015 -0.00003 0.00004 -0.00001 0.00007 -0.00005 -0.00002 0.00005 0.00003 0.00004 -0.00003 -0.00004 -0.00004 0.00008 0.00003 0.00008 -0.00005 -0.00008 -0.00005 0.00011 0.00000 0.00004 -0.00006 -0.00007 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00020 -0.00019 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00000 0.00003 0.00001 0.00019 -0.00020 0.00018 -0.00021 -0.00001 -0.00001 0.00000 0.00001 0.00031 -0.00224 0.00020 0.00022 0.00086 -0.00044 0.00044 -0.00038 0.00010 0.00014 0.00007 0.00017 0.00047 0.00005 -0.00002 0.00006 0.00014 0.00014 0.00024 0.00032 0.00025 0.00011 0.00030 0.00029 0.00013 0.00069 -0.00059 -0.00025 0.00009 0.00030 0.00033 -0.00063 0.00000 0.00023 -0.00022 0.00025 0.00001 -0.00025 0.00000 -0.00012 0.00012 -0.00015 -0.00005 0.00021 0.00016 0.00011 0.00015 -0.00002 0.00000 -0.00036 0.00088 0.00056 0.00105 -0.00077 -0.00084 -0.00079 0.00072 0.00032 0.00039 -0.00048 -0.00048 -0.00041 0.00037 -0.00008 0.00143 0.00156 0.00164 -0.00002 0.00005 0.00010 -0.00002 0.00026 0.00299 -0.00304 0.00034 0.00033 0.00039 -0.00012 -0.00025 -0.00023 0.00027 0.00016 0.00009 0.00027 -0.00025 -0.00002 -0.00003 0.00011 0.00009 0.00210 -0.00389 0.00197 -0.00401 -0.00004 0.00004 -0.00002 0.00005 -0.00122 0.00071 -0.00034 0.00003 -0.00070 0.00017 -0.00064 0.00024 0.00005 0.00003 0.00037 -0.00019 0.00036 0.00002 0.00005 0.00003 -0.00005 -0.00005 0.00001 -0.00007 -0.00001 -0.00005 -0.00006 -0.00005 0.00012 0.00030 0.00027 0.00014 0.00009 -0.00015 -0.00010 0.00024 0.00024 0.00007 -0.00031 0.00010 0.00001 -0.00011 -0.00006 0.00027 -0.00020 0.00046 -0.00029 -0.00015 -0.00003 -0.00002 -0.00002 -0.00010 -0.00013 0.00028 -0.00010 -0.00018 -0.00027 0.00020 0.00009 0.00025 -0.00029 -0.00019 -0.00020 0.00014 0.00011 0.00039 -0.00332 0.00131 -0.00102 -0.00110 -0.00115 -0.00004 -0.00002 -0.00031 -0.00017 -0.00050 0.00119 -0.00102 -0.00045 -0.00035 -0.00059 0.00065 0.00061 0.00296 -0.00209 -0.00075 -0.00077 -0.00311 0.00216 0.00049 0.00001 0.00053 0.00005 0.00160 -0.00060 0.00156 -0.00063 -0.00044 -0.00042 0.00004 0.00006 -0.00091 -0.00152 -0.00014 0.00025 0.00016 -0.00027 -0.00020 -0.00015 0.00015 0.00017 0.00044 -0.00002 0.00083 0.00008 0.00003 0.00009 0.00009 0.00009 0.00025 0.00025 0.00025 0.00006 0.00024 0.00023 0.00025 0.00099 -0.00032 -0.00012 0.00018 0.00015 0.00023 -0.00039 0.00023 0.00030 -0.00053 0.00035 0.00002 -0.00037 -0.00006 0.00014 -0.00008 0.00030 -0.00034 0.00006 0.00013 0.00009 0.00013 -0.00012 -0.00013 -0.00008 0.00078 0.00038 0.00078 -0.00056 -0.00074 -0.00055 0.00043 0.00013 0.00019 -0.00034 -0.00037 -0.00002 -0.00295 0.00123 0.00041 0.00046 0.00049 -0.00005 0.00004 -0.00021 -0.00019 -0.00023 0.00418 -0.00406 -0.00011 -0.00002 -0.00020 0.00053 0.00037 0.00273 -0.00182 -0.00059 -0.00069 -0.00284 0.00190 0.00047 -0.00002 0.00063 0.00014 0.00369 -0.00448 0.00353 -0.00464 -0.00048 -0.00039 0.00002 0.00011 3.42966 3.55342 2.60125 2.79740 2.60872 2.80443 2.37508 2.59020 2.56839 2.56572 2.58666 2.66303 2.84986 2.68370 2.05998 2.07681 2.08415 2.08414 2.07664 2.08095 2.07661 2.07521 2.08427 2.08430 1.75990 2.04665 2.01175 2.01961 2.02546 2.14556 2.08489 2.05273 2.02382 2.12336 2.13601 2.09221 2.04902 2.14196 1.99496 2.07826 2.20996 2.16151 1.97165 2.15002 1.81864 1.92793 1.92804 1.94054 1.94056 1.90709 1.91974 1.83750 1.91851 1.93266 1.92097 1.93296 1.82292 1.92338 1.92306 1.94394 1.94375 1.90578 -3.14057 0.00324 -1.06705 3.13333 1.05079 0.00049 -3.14129 -3.14119 1.05647 -1.05560 -0.00003 3.14017 3.13876 1.04908 -1.05514 0.00051 -3.14035 -3.14145 -0.00228 3.14070 -0.00071 3.14145 0.00238 0.00088 -3.14085 -3.14144 0.00002 -0.00189 3.13833 3.14040 -0.00257 3.14101 -0.00077 -0.00045 3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000422 0.000103 0.009908 0.002512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.873685e-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 R24 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 12 12 12 13 13 13 14 14 14 10 13 9 12 11 14 11 7 10 9 10 8 11 9 15 16 17 18 19 20 21 22 23 24 1.8154 1.8812 1.3766 1.4802 1.3804 1.4842 1.2569 1.3708 1.3591 1.3576 1.3686 1.4092 1.5076 1.4201 1.0901 1.099 1.1028 1.1028 1.0988 1.1011 1.0988 1.0981 1.1028 1.1028 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A35 A36 A37 A38 10 9 11 7 9 5 5 8 7 7 9 2 2 6 1 1 5 3 3 4 2 2 2 16 16 17 1 1 1 19 19 20 3 3 3 22 22 23 1 2 3 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 12 14 10 10 8 11 11 9 15 15 6 8 8 5 6 6 4 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 100.8209 117.2074 115.283 115.7218 116.0402 122.9226 119.4422 117.6352 115.9429 121.6426 122.4145 119.8547 117.3992 122.7461 114.306 119.0676 126.6264 123.8281 112.9869 123.1837 104.1934 110.457 110.4615 111.1915 111.1934 109.2729 109.9482 105.2596 109.8781 110.7656 110.1062 110.7819 104.4206 110.1943 110.1726 111.3994 111.3895 109.1941 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 13 13 10 10 10 12 12 9 9 9 14 14 11 11 11 10 10 7 7 10 10 9 9 5 5 11 11 5 5 8 8 7 7 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 10 10 13 13 13 9 9 12 12 12 11 11 14 14 14 7 7 10 10 9 9 10 10 8 8 8 8 11 11 11 11 9 9 9 5 6 19 20 21 6 8 16 17 18 4 7 22 23 24 8 11 1 6 2 8 1 5 9 15 9 15 3 4 3 4 2 6 2 -179.7723 0.1156 -61.1611 179.4999 60.1779 0.0309 -179.9846 -179.9649 60.5424 -60.4678 -0.2413 180.1515 179.8441 60.1089 -60.4434 -0.0013 -179.9496 -180.1483 -0.0262 179.9825 -0.0012 180.1547 0.0275 0.0235 -179.9563 -180.0273 -0.0071 -0.32 180.0698 179.729 0.1188 179.9938 -0.0222 -0.0266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16219999999993 AuxInfo=1/0/N:12,14,13,8,7,9,11,10,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:24SOOO1N2N2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s7;s2s6s8;s1s5s6;s3s4s7;s2;s1;s3;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.067413 0.000000 5.039542 5.969408 0.000000 6.231461 5.117770 2.262253 0.000000 2.628977 4.117426 2.675164 3.603881 0.000000 2.702994 2.364479 4.958329 5.081393 2.435044 0.000000 3.898907 3.606401 2.380549 2.420233 1.364192 2.776296 0.000000 4.481119 2.354223 3.658459 2.877689 2.425726 2.446695 1.395671 0.000000 3.946679 1.352264 4.767189 4.289416 2.766001 1.367044 2.387791 1.418586 0.000000 1.752318 3.573979 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-0.02021 -0.00183 0.00176 -0.03180 0.06068 -0.16262 -0.00036 0.03548 0.00584 0.00091 -0.00113 0.05131 0.02008 0.02569 -0.00393 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74104 1.22735 0.97764 1.00732 1.09190 0.80493 1.79194 1.79524 1.80977 0.21102 0.21101 0.20896 0.62977 0.66424 0.84655 0.28937 0.45202 0.88641 1.13231 0.85935 0.94900 0.87863 1.00939 1.15944 1.28012 0.15638 0.34503 0.46042 1.13236 0.85927 0.95439 0.87812 1.02096 1.16705 1.24782 0.17963 0.32356 0.46055 1.13245 0.85922 0.97362 0.83693 1.26213 1.13101 1.01769 0.36987 0.25905 0.36861 1.15972 0.83031 0.88594 0.74523 0.99646 1.07084 0.86903 -0.03316 0.13840 0.27401 1.15965 0.83040 0.87598 0.73553 1.14275 0.91306 0.90126 0.26354 -0.14208 0.32363 1.17440 0.81393 0.77277 0.38634 0.91094 0.89171 0.77345 -0.01359 0.01412 0.22302 1.17427 0.81407 0.74854 0.53133 0.89630 0.96228 0.79384 0.05853 0.18129 0.22830 1.17443 0.81405 0.78909 0.23389 0.90948 0.83033 0.78824 0.05941 -0.00474 0.19167 1.17438 0.81419 0.77649 0.53930 0.88447 0.89557 0.79547 0.26441 0.07670 0.24306 1.17451 0.81383 0.80466 0.20993 0.91717 0.82714 0.74972 0.09214 0.07096 0.15747 1.17435 0.81426 0.75551 0.67226 0.66695 0.98958 0.98507 0.05681 0.19617 0.19665 1.17418 0.81435 0.72560 0.80955 0.81468 0.96103 0.96628 0.11929 0.21525 0.26533 1.17434 0.81429 0.75458 0.66665 0.67385 0.99118 0.98310 0.05175 0.19875 0.19571 0.50303 0.20587 0.51439 0.24891 0.51347 0.24674 0.51347 0.24672 0.50612 0.21922 0.50589 0.24008 0.50614 0.21923 0.51383 0.24623 0.51334 0.24608 0.51334 0.24600 3.0211 -0.2608 -0.0503 3.0328 -62.9414 -93.8020 -88.2291 -4.4018 -0.7240 0.4391 18.7161 -12.1444 -6.5716 -4.4018 -0.7240 0.4391 -45.9124 -68.8609 27.1814 24.0262 6.8725 5.1556 -16.6824 -27.1994 7.6855 -2.9769 -2757.9998 -1648.8289 -122.5192 -256.9470 48.5620 -92.0752 51.6548 53.6916 59.1969 -739.4939 -555.2171 -311.0627 15.3568 10.8142 -36.2616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16219999999993 AuxInfo=1/0/N:12,14,13,8,7,9,11,10,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:24SOOO1N2N2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s7;s2s6s8;s1s5s6;s3s4s7;s2;s1;s3;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.119407 0.000000 5.134961 6.039891 0.000000 6.318983 5.121252 2.327498 0.000000 2.678371 4.154788 2.721608 3.643693 0.000000 2.753669 2.366193 4.996148 5.070380 2.437066 0.000000 3.955376 3.650552 2.409140 2.434604 1.370753 2.773810 0.000000 4.541329 2.389770 3.693043 2.856027 2.442265 2.438365 1.409225 0.000000 3.997437 1.376598 4.807319 4.271548 2.778376 1.357627 2.398673 1.420112 0.000000 1.815378 3.586471 4.080053 4.744506 1.359054 1.368569 2.311498 2.726822 2.312460 0.000000 5.158588 4.885574 1.380395 1.256943 2.486691 4.281336 1.507646 2.495971 3.778594 3.706346 0.000000 5.242653 1.480185 7.244523 6.549552 5.022274 2.732723 4.837072 3.737543 2.439102 4.101179 6.196802 0.000000 1.881193 4.955496 6.784143 7.585268 4.119118 2.907408 5.150876 5.269868 4.251163 2.848996 6.551031 4.535559 0.000000 6.559055 7.302413 1.484182 2.730319 4.205723 6.451135 3.772054 4.914281 6.150374 5.564234 2.420391 8.585459 8.250697 0.000000 5.631176 2.655156 4.067024 2.557334 3.428187 3.428313 2.187693 1.090082 2.205588 3.816884 2.711227 4.128804 6.310035 5.050935 0.000000 6.341382 2.048500 8.073169 7.125638 6.008122 3.801467 5.671032 4.438245 3.301902 5.165484 6.934073 1.098957 5.570455 9.350469 4.597357 0.000000 4.941898 2.132665 7.384271 6.890331 5.035314 2.709272 5.026593 4.081275 2.747270 4.005549 6.432841 1.102837 4.095840 8.762374 4.595757 1.816640 0.000000 4.938502 2.132716 7.385285 6.890680 5.034457 2.707882 5.026250 4.081143 2.746814 4.004138 6.432505 1.102831 4.088747 8.763959 4.595812 1.816654 1.798713 0.000000 2.481253 4.607263 7.003650 7.610030 4.329860 2.807749 5.215472 5.166991 4.054534 3.035353 6.650800 4.082080 1.098781 8.473498 6.154996 5.074952 3.419423 3.858660 0.000000 2.416925 6.044288 7.538201 8.533894 4.969352 3.999642 6.105164 6.329289 5.348370 3.795388 7.445769 5.541551 1.101060 8.973091 7.382692 6.539846 5.053067 5.042588 1.810395 0.000000 2.480284 4.590593 6.993647 7.594557 4.319157 2.793876 5.201332 5.150441 4.038194 3.025196 6.636573 4.068368 1.098766 8.463737 6.137346 5.061113 3.853395 3.400872 1.801293 1.810560 0.000000 6.650333 8.090384 2.054370 3.793551 4.596325 6.977125 4.463052 5.729120 6.860356 5.934117 3.294433 9.296079 8.444147 1.098122 5.994985 10.126502 9.408762 9.411559 8.739174 9.056719 8.732923 0.000000 7.125433 7.469807 2.132855 2.711125 4.705283 6.819019 4.115658 5.111239 6.401360 6.033836 2.714005 8.798441 8.758482 1.102823 5.108669 9.503374 8.926776 9.107175 8.854208 9.517531 9.024035 1.818192 0.000000 7.122150 7.476402 2.132596 2.718270 4.704859 6.821878 4.118420 5.116825 6.406412 6.034230 2.716093 8.804553 8.755828 1.102842 5.116048 9.510370 9.111518 8.933400 9.034273 9.511724 8.841854 1.818100 1.797832 0.000000 0.8218837 0.3798353 0.2610923 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29726 LenC2= 5242 LenP2D= 17229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.72D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1042.91365209589 -1042.87157226679 0.042079829094 -1043.08915063926 -0.217578372463 -1042.97964662425 0.109504015009 -1043.16189532388 -0.182248699635 -1043.17719823056 -0.015302906674 -1043.17864660217 -0.001448371614 -1043.17909835384 -0.000451751666 -1043.17911931126 -0.000020957424 -1043.17912143124 -0.000002119983 -1043.17908617105 0.000035260194 -1043.17908619238 -0.000000021326 -1043.17908628267 -0.000000090291 -1043.17908640494 -0.000000122274 -1043.17908642395 -0.000000019010 -1043.17908642476 -0.000000000808 -1043.17908642480 -0.000000000044 -1043.17908642483 -0.000000000027 -1043.17908642483 -0.000000000004 -1043.17908642 19 1.039921664873e+03 -4.407988747829e+03 1.348352569220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18859069e+00 -1.02625394e-01 -1.97728627e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.020347101 0.031339216 -0.001381323 -0.000192153 -0.008731199 0.000522482 0.008928805 0.015694661 -0.001089813 -0.026113685 -0.064457849 0.004152072 0.002491736 0.005412113 -0.000369454 0.000387884 -0.010096478 0.000634934 -0.004939879 0.003992302 -0.000125135 0.003338961 -0.006603992 0.000293050 -0.010152878 0.015453378 -0.000662481 -0.009063560 -0.023304258 0.001630207 0.032291030 0.047440309 -0.003404364 0.000371598 -0.009372723 0.000565858 0.029142262 -0.008394461 -0.000241890 -0.001554843 0.008878486 -0.000426631 -0.000484268 0.000533677 -0.000023243 0.007644404 0.000452354 -0.000232329 0.004347294 0.003233937 0.002647715 0.004174698 0.002883440 -0.003247501 -0.000713491 -0.000614884 0.002390502 -0.001897742 0.003134644 -0.000135285 -0.000812754 -0.000885879 -0.002290754 -0.006849920 -0.000055220 0.000199792 -0.004908881 -0.002801378 0.003533188 -0.005087515 -0.003130194 -0.002939598 0.064457849 0.013201488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.18887107809 -1043.18893417823 -0.000063100137 -1043.18893378652 0.000000391701 -1043.18893465089 -0.000000864367 -1043.18893480592 -0.000000155024 -1043.18893484511 -0.000000039195 -1043.18893484780 -0.000000002693 -1043.18893484812 -0.000000000312 -1043.18893484814 -0.000000000026 -1043.18893484816 -0.000000000022 -1043.18893485 10 1.039303708422e+03 -4.387725281717e+03 1.338620700966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74108 1.22729 0.97853 1.00697 1.09375 0.83442 1.79057 1.79395 1.81004 0.21167 0.21153 0.20929 0.60509 0.64228 0.84489 0.32611 0.47523 0.91327 1.13235 0.85933 0.95043 0.88966 0.99449 1.15179 1.28128 0.16658 0.35218 0.46540 1.13242 0.85922 0.95753 0.89132 1.00876 1.15517 1.24544 0.18936 0.32917 0.46060 1.13254 0.85915 0.97687 0.85936 1.26689 1.09229 1.01292 0.39645 0.26552 0.38067 1.15974 0.83029 0.88771 0.74929 0.99590 1.06951 0.86529 -0.03849 0.14113 0.27367 1.15965 0.83040 0.87685 0.73042 1.14675 0.91691 0.89787 0.26220 -0.15278 0.32068 1.17442 0.81394 0.77274 0.39342 0.90610 0.88746 0.77330 -0.02599 0.01914 0.22588 1.17429 0.81407 0.74975 0.53684 0.89434 0.96099 0.78651 0.05577 0.18021 0.22518 1.17445 0.81406 0.78828 0.24343 0.90474 0.82784 0.78817 0.05302 -0.00556 0.19244 1.17443 0.81420 0.77178 0.55894 0.87839 0.88150 0.78599 0.25298 0.08410 0.23961 1.17459 0.81385 0.80383 0.24806 0.90342 0.81367 0.73682 0.08147 0.05987 0.16816 1.17437 0.81429 0.75287 0.67760 0.66597 0.98269 0.97874 0.06186 0.19890 0.19944 1.17428 0.81433 0.72704 0.81187 0.77728 0.95324 0.96214 0.14196 0.20394 0.25818 1.17437 0.81431 0.75266 0.67589 0.66300 0.98734 0.97939 0.05545 0.20023 0.19910 0.50221 0.20279 0.51277 0.24885 0.51017 0.25129 0.51018 0.25139 0.50610 0.22087 0.50583 0.24793 0.50602 0.22081 0.51245 0.24591 0.50939 0.24694 0.50944 0.24699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N N C C C C C C C C H H H H H H H H H H 0.284051 -0.243496 -0.228989 -0.242648 0.065960 0.011060 0.059594 -0.377956 0.219128 -0.441910 0.196257 -0.506732 -0.824257 -0.501732 0.294999 0.238374 0.238541 0.238435 0.273029 0.246242 0.273168 0.241642 0.243672 0.243570 0.00000 1.07360577e+00 -1.11164212e-01 -2.28980581e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7288 -0.2826 -0.0582 2.7440 -60.9367 -95.5824 -88.6963 -4.9853 -0.7110 0.5359 20.8018 -13.8439 -6.9578 -4.9853 -0.7110 0.5359 -54.4560 -74.5040 27.2463 20.8297 5.2962 5.0779 -16.8258 -28.8367 7.8211 -2.8823 -2751.9473 -1670.8073 -123.5645 -282.6732 49.1026 -105.7054 52.2902 55.5607 59.5540 -761.5243 -573.8896 -314.0694 16.1251 11.8678 -39.3124 0 -1043.1889348 6.946E-9 1.663E-4 15.465594,-10.2926154,-5.1729786,-3.7064597,-0.5285809,0.3984084 C01 [X(C8H10N2O3S1)] 1.0736058 -0.1111642 -0.0228981 @ 0.000141843 -0.000206860 0.000041176 -0.000089549 0.000098846 -0.000003382 0.000009059 0.000123438 -0.000242849 -0.000006976 -0.000104027 -0.000302260 -0.000078397 -0.000022198 0.000023200 0.000054884 -0.000091639 0.000049271 0.000373166 0.000207343 -0.000253303 -0.000145923 0.000096951 -0.000014493 0.000032874 -0.000228975 0.000033688 -0.000031226 0.000380918 -0.000153242 -0.000338637 -0.000110164 0.000818188 0.000068841 -0.000143498 0.000005684 -0.000479662 0.000052775 0.000011311 0.000242763 0.000050870 -0.000014034 0.000057994 -0.000032129 0.000006579 0.000056845 -0.000029259 0.000000303 0.000044192 0.000030551 0.000021099 0.000048519 0.000022736 -0.000029979 0.000089174 -0.000051085 0.000047892 0.000078790 0.000086762 -0.000011006 0.000083006 -0.000058587 -0.000051358 -0.000086128 -0.000002529 -0.000001379 -0.000049507 -0.000036108 0.000108145 -0.000075943 -0.000034133 -0.000089252 204.16219999999993 AuxInfo=1/0/N:12,14,13,8,7,9,11,10,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:24SOOO1N2N2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s7;s2s6s8;s1s5s6;s3s4s7;s2;s1;s3;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000237925 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.16219999999993 0 1 AuxInfo=1/0/N:12,14,13,8,7,9,11,10,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:24SOOO1N2N2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s7;s2s6s8;s1s5s6;s3s4s7;s2;s1;s3;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4449.inp" -scrdir="/scratch/" chk=000237925-Freq.chk nprocshared=4 mem=3GB #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 000237925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000817 0.000172 0.025055 0.007048 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.917122e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.6119347563 168 388 168 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16219999999993 AuxInfo=1/0/N:12,14,13,8,7,9,11,10,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:24SOOO1N2N2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s7;s2s6s8;s1s5s6;s3s4s7;s2;s1;s3;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.119407 0.000000 5.134961 6.039891 0.000000 6.318983 5.121253 2.327498 0.000000 2.678371 4.154788 2.721608 3.643693 0.000000 2.753669 2.366193 4.996147 5.070380 2.437066 0.000000 3.955377 3.650553 2.409139 2.434604 1.370753 2.773810 0.000000 4.541329 2.389770 3.693043 2.856027 2.442264 2.438365 1.409225 0.000000 3.997437 1.376598 4.807318 4.271548 2.778375 1.357627 2.398673 1.420111 0.000000 1.815379 3.586471 4.080053 4.744506 1.359054 1.368569 2.311498 2.726821 2.312459 0.000000 5.158589 4.885575 1.380395 1.256943 2.486691 4.281337 1.507647 2.495972 3.778594 3.706346 0.000000 5.242653 1.480185 7.244523 6.549552 5.022273 2.732723 4.837072 3.737543 2.439102 4.101179 6.196801 0.000000 1.881193 4.955496 6.784142 7.585268 4.119118 2.907408 5.150876 5.269868 4.251163 2.848996 6.551031 4.535559 0.000000 6.559055 7.302414 1.484182 2.730319 4.205724 6.451135 3.772055 4.914282 6.150374 5.564235 2.420392 8.585459 8.250698 0.000000 5.631176 2.655156 4.067024 2.557334 3.428186 3.428312 2.187693 1.090082 2.205588 3.816883 2.711226 4.128804 6.310034 5.050936 0.000000 6.341382 2.048500 8.073169 7.125638 6.008122 3.801467 5.671032 4.438245 3.301903 5.165485 6.934073 1.098958 5.570455 9.350469 4.597357 0.000000 4.941898 2.132665 7.384271 6.890331 5.035313 2.709272 5.026593 4.081275 2.747270 4.005549 6.432841 1.102837 4.095840 8.762374 4.595756 1.816640 0.000000 4.938502 2.132716 7.385284 6.890680 5.034457 2.707882 5.026250 4.081143 2.746814 4.004138 6.432506 1.102831 4.088746 8.763959 4.595812 1.816655 1.798714 0.000000 2.481252 4.607263 7.003650 7.610031 4.329860 2.807749 5.215472 5.166991 4.054534 3.035353 6.650801 4.082080 1.098781 8.473499 6.154996 5.074952 3.419423 3.858661 0.000000 2.416924 6.044288 7.538200 8.533894 4.969351 3.999641 6.105164 6.329288 5.348370 3.795388 7.445769 5.541551 1.101060 8.973091 7.382692 6.539847 5.053067 5.042588 1.810395 0.000000 2.480284 4.590593 6.993646 7.594557 4.319157 2.793876 5.201332 5.150441 4.038194 3.025196 6.636573 4.068368 1.098766 8.463738 6.137346 5.061113 3.853395 3.400872 1.801293 1.810560 0.000000 6.650334 8.090385 2.054370 3.793552 4.596325 6.977125 4.463052 5.729120 6.860356 5.934118 3.294433 9.296079 8.444147 1.098121 5.994985 10.126503 9.408762 9.411559 8.739174 9.056719 8.732923 0.000000 7.125433 7.469808 2.132855 2.711125 4.705283 6.819019 4.115658 5.111238 6.401360 6.033836 2.714004 8.798440 8.758482 1.102823 5.108668 9.503374 8.926775 9.107175 8.854208 9.517530 9.024035 1.818192 0.000000 7.122150 7.476402 2.132596 2.718269 4.704859 6.821877 4.118420 5.116825 6.406411 6.034230 2.716092 8.804553 8.755828 1.102841 5.116047 9.510370 9.111517 8.933400 9.034273 9.511724 8.841854 1.818100 1.797831 0.000000 C8H10N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16219999999993 AuxInfo=1/0/N:12,14,13,8,7,9,11,10,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:24SOOO1N2N2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s7;s2s6s8;s1s5s6;s3s4s7;s2;s1;s3;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8218836 0.3798353 0.2610923 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29726 LenC2= 5242 LenP2D= 17229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.72D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1042.92181653045 -1042.83031946833 0.091497062113 -1043.06626783238 -0.235948364044 -1042.92533454258 0.140933289798 -1043.16516660046 -0.239832057875 -1043.18636387281 -0.021197272354 -1043.18840828202 -0.002044409212 -1043.18885673068 -0.000448448654 -1043.18889868264 -0.000041951959 -1043.18890561165 -0.000006929017 -1043.18894197956 -0.000036367905 -1043.18894184730 0.000000132259 -1043.18894222749 -0.000000380195 -1043.18894229088 -0.000000063387 -1043.18894231187 -0.000000020992 -1043.18894231439 -0.000000002512 -1043.18894231459 -0.000000000209 -1043.18894231461 -0.000000000020 -1043.18894231459 0.000000000028 -1043.18894231 19 1.039303657548e+03 -4.387725333444e+03 1.338620798825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190920. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.36D-15 1.33D-09 XBig12= 4.31D+02 1.14D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.36D-15 1.33D-09 XBig12= 2.08D+02 3.32D+00. 72 vectors produced by pass 2 Test12= 8.36D-15 1.33D-09 XBig12= 1.10D+00 1.15D-01. 72 vectors produced by pass 3 Test12= 8.36D-15 1.33D-09 XBig12= 9.02D-04 2.69D-03. 55 vectors produced by pass 4 Test12= 8.36D-15 1.33D-09 XBig12= 1.70D-07 6.02D-05. 14 vectors produced by pass 5 Test12= 8.36D-15 1.33D-09 XBig12= 1.66D-11 5.49D-07. 2 vectors produced by pass 6 Test12= 8.36D-15 1.33D-09 XBig12= 1.71D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.779 3.574 158.455 -0.006 -0.029 63.939 301.390 9.623 353.542 -0.038 -0.175 97.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT872.100S Tue Jan 9 13:19:03 2018 -88.10247 -18.82037 -18.81504 -18.76839 -14.02487 -14.01622 -10.03885 -10.02358 -10.00653 -9.97910 -9.96064 -9.95366 -9.93229 -9.92515 -7.70352 -5.72682 -5.72118 -5.71319 -1.01893 -1.00628 -0.93847 -0.92548 -0.83464 -0.76142 -0.71554 -0.68579 -0.66403 -0.62792 -0.60548 -0.57000 -0.52131 -0.50671 -0.49214 -0.44343 -0.43891 -0.43046 -0.42958 -0.41313 -0.40478 -0.39984 -0.39310 -0.38410 -0.37602 -0.36312 -0.36084 -0.32797 -0.31841 -0.30824 -0.30069 -0.28746 -0.26547 -0.26391 -0.24512 -0.24197 -0.21772 -0.20604 -0.10915 -0.06620 -0.01440 -0.00183 0.02702 0.03107 0.04124 0.07564 0.08365 0.09255 0.10929 0.12961 0.14406 0.15114 0.16180 0.16398 0.17101 0.17152 0.17437 0.18434 0.19188 0.19856 0.21229 0.21338 0.22460 0.23414 0.23973 0.24642 0.25719 0.26105 0.27070 0.28079 0.28996 0.29932 0.30245 0.30668 0.33153 0.34138 0.34247 0.35899 0.36763 0.40085 0.40504 0.41074 0.42485 0.43014 0.44318 0.46959 0.48608 0.49707 0.51264 0.54806 0.56383 0.59127 0.60607 0.60814 0.62424 0.65822 0.66160 0.68062 0.69877 0.70806 0.73948 0.75181 0.76233 0.78636 0.80382 0.83339 0.83363 0.84026 0.86573 0.87743 0.91910 0.96257 0.97864 0.98411 1.00497 1.02563 1.04071 1.06863 1.07307 1.08158 1.08452 1.08843 1.11829 1.18531 1.20776 1.28242 1.33538 1.41536 1.42828 1.63904 1.73392 1.74695 5.11255 5.12199 5.19255 7.43134 22.30655 22.43432 22.46139 22.49966 22.50600 22.54393 22.57726 22.69833 31.51120 31.52828 41.49840 41.52610 41.54086 191.68680 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N N C C C C C C C C H H H H H H H H H H 0.284026 -0.243504 -0.228976 -0.242609 0.065977 0.011034 0.059593 -0.377915 0.219198 -0.441989 0.196150 -0.506723 -0.824134 -0.501740 0.294969 0.238368 0.238540 0.238432 0.273010 0.246221 0.273155 0.241643 0.243689 0.243587 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 N N C C C C C C C C 0.284026 -0.243504 -0.228976 -0.242609 0.065977 0.011034 0.059593 -0.082946 0.219198 -0.441989 0.196150 0.208617 -0.031748 0.227179 0.00000 -1.05825798e+00 2.14201540e-01 6.00751816e-05 1.84779043e+02 3.57444721e+00 1.58454962e+02 -5.66305603e-03 -2.92486037e-02 6.39386949e+01 -8.7758 -0.0022 -0.0005 -0.0001 2.1335 3.6850 30.5919 59.3055 74.8870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5654 59.2847 74.8864 98.6031 102.4976 105.0043 127.1905 133.9122 148.6169 172.4186 211.2230 220.0954 231.9452 263.2053 293.0922 338.4402 407.4478 439.9403 521.8166 522.3696 611.5528 643.2119 661.5441 710.3220 734.5512 772.2986 818.7619 864.4037 905.2568 921.2345 933.2896 976.5455 984.4933 1002.8706 1087.7293 1111.7112 1111.9357 1145.5307 1151.4217 1206.0219 1249.3691 1265.8655 1329.8478 1346.6879 1351.4476 1422.2613 1435.9760 1440.5555 1449.1673 1453.0082 1453.0966 1459.2632 1463.4691 1506.1349 1541.8302 1610.0004 3004.0538 3006.5633 3023.6594 3106.6185 3108.6392 3147.3309 3148.6609 3153.9897 3157.5056 3210.9563 5.7405 3.3438 2.7639 1.1974 4.2376 1.1760 2.8384 3.4839 1.4167 3.2345 5.8286 3.5533 5.1254 4.7363 5.7375 6.5217 7.3923 8.7740 9.3854 7.9058 5.6890 6.7905 7.2029 7.1134 11.9669 4.3372 8.2223 8.2807 1.5696 9.4736 8.3446 1.1805 1.6178 2.7222 2.1508 1.2554 1.2654 1.4606 1.4900 3.7417 7.6953 11.8947 2.7142 1.3590 3.7730 1.2198 1.0530 1.4090 1.0711 1.0508 1.0497 1.0528 1.0590 9.3315 6.2960 10.0469 1.0294 1.0297 1.0281 1.1046 1.1045 1.1040 1.1046 1.1057 1.1047 1.0941 0.0032 0.0069 0.0091 0.0069 0.0262 0.0076 0.0271 0.0368 0.0184 0.0567 0.1532 0.1014 0.1625 0.1933 0.2904 0.4401 0.7231 1.0005 1.5057 1.2710 1.2536 1.6552 1.8573 2.1146 3.8043 1.5242 3.2476 3.6454 0.7578 4.7370 4.2824 0.6633 0.9239 1.6131 1.4993 0.9141 0.9218 1.1293 1.1639 3.2065 7.0772 11.2300 2.8281 1.4522 4.0601 1.4538 1.2793 1.7228 1.3253 1.3071 1.3058 1.3209 1.3364 12.4718 8.8183 15.3438 5.4735 5.4839 5.5380 6.2810 6.2887 6.4430 6.4521 6.4807 6.4894 6.6461 3.3182 3.7133 1.3076 0.0296 3.0821 0.1651 0.0378 0.7614 0.0414 0.6566 13.5708 2.6574 6.5486 6.5528 6.4828 21.4917 9.5911 0.6382 1.9072 3.7093 1.0437 0.0963 0.0196 31.4831 11.1427 3.2904 2.6976 52.2754 27.4120 4.4104 15.6715 8.7143 61.8401 85.3447 102.3770 0.1679 0.0637 30.5252 58.8987 105.3968 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