Gaussian 09 GINC-KIMIK2063 CBGUSER 000235151 EM64L-G09RevD.01 17-Dec-2017 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 164.07519999999994 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s3s5;s2s4s6;s1;s2;s7;s7;s8;s8;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24959.inp" -scrdir="/scratch/" chk=000235151.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 000235151 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 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 1 1 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 11 12 12 12 9 11 10 12 9 10 7 9 17 8 10 18 8 13 14 15 16 19 20 21 22 23 24 1.3894 1.454 1.3893 1.454 1.2129 1.2129 1.4783 1.3921 1.0177 1.4784 1.3921 1.0177 1.5431 1.1153 1.1189 1.1189 1.1153 1.0944 1.0958 1.0954 1.0944 1.0958 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 9 8 8 10 5 5 5 8 8 13 6 6 6 7 7 15 1 1 3 2 2 4 1 1 1 19 19 20 2 2 2 22 22 23 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 9 17 17 10 18 18 8 13 14 13 14 14 7 15 16 15 16 16 3 5 5 4 6 6 19 20 21 20 21 21 22 23 24 23 24 24 115.1808 115.1807 119.1873 117.7599 119.4286 119.1861 117.7596 119.4269 113.4216 108.1474 108.856 110.6492 108.7641 106.7789 113.4238 108.8544 108.1474 108.7626 110.6505 106.7783 123.9067 108.0167 128.0549 123.907 108.0167 128.0546 108.7543 110.3876 102.3214 110.8958 112.0213 112.1032 108.7541 110.3877 102.3212 110.8958 112.0214 112.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 12 12 10 10 10 9 9 9 17 17 17 7 7 17 17 10 10 10 18 18 18 8 8 18 18 5 5 5 13 13 13 14 14 14 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 11 11 11 10 10 12 12 12 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 8 8 8 8 8 8 8 8 8 3 5 19 20 21 4 6 22 23 24 8 13 14 8 13 14 1 3 1 3 7 15 16 7 15 16 2 4 2 4 6 15 16 6 15 16 6 15 16 7.2388 -171.1851 74.1107 -47.7618 -167.2382 7.2341 -171.1895 74.1131 -47.7593 -167.2359 75.1769 -161.7019 -46.0465 -83.2589 39.8623 155.5177 -167.4259 14.2353 -9.3529 172.3083 75.1035 -46.1184 -161.7722 -83.3232 155.4549 39.8011 -167.4327 14.2288 -9.3688 172.2927 65.8203 -172.9063 -55.9166 -55.9142 65.3593 -177.651 -172.9047 -51.6312 65.3585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 144 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= 4656 NPrTT= 23724 LenC2= 4216 LenP2D= 14204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.17D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00156 0.00342 0.00655 0.00697 0.00978 0.01099 0.01492 0.01797 0.01833 0.01859 0.04041 0.04431 0.05404 0.05532 0.06402 0.06768 0.09192 0.09401 0.10084 0.10139 0.10534 0.10623 0.12807 0.12870 0.15987 0.15999 0.16000 0.16000 0.16042 0.16073 0.16279 0.16945 0.21984 0.22012 0.22070 0.22488 0.24879 0.25000 0.25000 0.25002 0.25462 0.28296 0.29058 0.31671 0.31833 0.32045 0.32249 0.34151 0.34187 0.34200 0.34236 0.34310 0.34444 0.34765 0.37031 0.37728 0.40131 0.44598 0.44710 0.45077 0.46960 0.47432 0.51921 0.83782 0.98600 RFO step: Lambda=-7.26740524D-09. 1 2 0.00047558 0.00000011 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 D36 D37 D38 D39 2.66554 2.79082 2.66554 2.79082 2.38210 2.38211 2.77594 2.59664 1.92632 2.77596 2.59664 1.92632 2.92694 2.08387 2.08946 2.08947 2.08388 2.08490 2.08515 2.07763 2.08489 2.08515 2.07763 2.00033 2.00031 2.11567 2.10703 2.06040 2.11567 2.10704 2.06040 1.97834 1.89416 1.90658 1.90645 1.88423 1.89245 1.97834 1.90662 1.89412 1.88424 1.90646 1.89243 2.16948 1.91435 2.19936 2.16946 1.91438 2.19935 1.92927 1.93091 1.82803 1.90260 1.93600 1.93655 1.92927 1.93090 1.82803 1.90260 1.93602 1.93654 0.01195 -3.12983 1.06754 -1.04167 -3.12941 0.01185 -3.12990 1.06707 -1.04214 -3.12986 1.28181 -2.88014 -0.81996 -1.84549 0.27574 2.33593 3.13209 -0.00969 -0.02342 3.11798 1.28142 -0.82037 -2.88054 -1.84618 2.33521 0.27504 3.13194 -0.00982 -0.02328 3.11814 1.07778 -3.09097 -1.03651 -1.03655 1.07789 3.13234 -3.09102 -0.97658 1.07787 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00004 0.00000 0.00005 0.00004 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00005 0.00005 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00002 -0.00003 0.00001 -0.00002 0.00009 -0.00003 -0.00002 0.00001 -0.00003 0.00009 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00005 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00005 0.00000 -0.00002 -0.00003 -0.00031 -0.00028 0.00043 0.00042 0.00043 -0.00029 -0.00030 0.00042 0.00041 0.00042 -0.00011 -0.00017 -0.00022 -0.00007 -0.00013 -0.00018 -0.00010 -0.00007 -0.00014 -0.00011 -0.00010 -0.00020 -0.00016 -0.00003 -0.00014 -0.00009 -0.00007 -0.00008 -0.00014 -0.00014 -0.00024 -0.00018 -0.00018 -0.00017 -0.00011 -0.00011 -0.00018 -0.00011 -0.00011 0.00000 -0.00004 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00000 0.00004 -0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00008 -0.00008 -0.00017 -0.00016 -0.00015 -0.00007 -0.00007 -0.00020 -0.00019 -0.00018 -0.00015 -0.00009 -0.00013 -0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00010 -0.00009 -0.00014 -0.00010 -0.00007 0.00003 0.00007 0.00010 0.00003 0.00003 -0.00013 -0.00014 0.00018 0.00011 0.00012 0.00014 0.00007 0.00007 0.00014 0.00007 0.00007 -0.00002 -0.00006 -0.00001 -0.00007 0.00001 0.00001 0.00006 0.00005 0.00001 0.00005 0.00005 0.00001 -0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00004 0.00005 0.00002 0.00004 -0.00006 0.00001 0.00004 -0.00006 0.00000 -0.00002 -0.00003 0.00001 0.00009 -0.00004 -0.00001 -0.00005 -0.00001 0.00009 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00008 -0.00001 -0.00003 -0.00005 0.00001 0.00001 0.00007 -0.00001 -0.00003 -0.00005 -0.00039 -0.00036 0.00026 0.00026 0.00027 -0.00036 -0.00037 0.00023 0.00022 0.00024 -0.00026 -0.00027 -0.00035 -0.00010 -0.00010 -0.00019 -0.00008 -0.00005 -0.00024 -0.00020 -0.00023 -0.00031 -0.00022 0.00000 -0.00007 0.00001 -0.00004 -0.00005 -0.00027 -0.00028 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 2.66553 2.79075 2.66553 2.79075 2.38211 2.38212 2.77599 2.59669 1.92633 2.77601 2.59669 1.92633 2.92687 2.08388 2.08945 2.08946 2.08388 2.08490 2.08518 2.07764 2.08490 2.08518 2.07764 2.00038 2.00036 2.11569 2.10707 2.06033 2.11568 2.10708 2.06034 1.97834 1.89414 1.90654 1.90645 1.88433 1.89240 1.97833 1.90657 1.89412 1.88432 1.90648 1.89239 2.16947 1.91434 2.19938 2.16946 1.91437 2.19936 1.92928 1.93092 1.82811 1.90259 1.93598 1.93650 1.92928 1.93091 1.82811 1.90259 1.93599 1.93649 0.01156 -3.13019 1.06780 -1.04141 -3.12913 0.01149 -3.13027 1.06730 -1.04191 -3.12962 1.28155 -2.88041 -0.82031 -1.84559 0.27563 2.33574 3.13201 -0.00974 -0.02366 3.11778 1.28119 -0.82068 -2.88077 -1.84618 2.33514 0.27505 3.13189 -0.00988 -0.02356 3.11786 1.07772 -3.09104 -1.03657 -1.03659 1.07784 3.13231 -3.09106 -0.97663 1.07784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001555 0.000476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.185498e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 11 12 12 12 9 11 10 12 9 10 7 9 17 8 10 18 8 13 14 15 16 19 20 21 22 23 24 1.4105 1.4768 1.4105 1.4768 1.2606 1.2606 1.469 1.3741 1.0194 1.469 1.3741 1.0194 1.5489 1.1027 1.1057 1.1057 1.1027 1.1033 1.1034 1.0994 1.1033 1.1034 1.0994 -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 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 9 10 7 7 9 8 8 10 5 5 5 8 8 13 6 6 6 7 7 15 1 1 3 2 2 4 1 1 1 19 19 20 2 2 2 22 22 23 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 9 17 17 10 18 18 8 13 14 13 14 14 7 15 16 15 16 16 3 5 5 4 6 6 19 20 21 20 21 21 22 23 24 23 24 24 114.6106 114.6095 121.2192 120.7239 118.052 121.219 120.7243 118.052 113.3508 108.5273 109.2388 109.2313 107.9587 108.4291 113.3504 109.2412 108.5252 107.9587 109.2322 108.4281 124.3019 109.6839 126.0142 124.3011 109.6857 126.0133 110.539 110.6329 104.7385 109.0109 110.9249 110.9562 110.5392 110.6324 104.7385 109.0111 110.9255 110.9557 -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 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 11 11 9 9 9 12 12 10 10 10 9 9 9 17 17 17 7 7 17 17 10 10 10 18 18 18 8 8 18 18 5 5 5 13 13 13 14 14 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 11 11 11 10 10 12 12 12 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 8 8 8 8 8 8 8 8 3 5 19 20 21 4 6 22 23 24 8 13 14 8 13 14 1 3 1 3 7 15 16 7 15 16 2 4 2 4 6 15 16 6 15 16 6 15 0.6845 -179.3261 61.1654 -59.6833 -179.3018 0.6791 -179.3303 61.1386 -59.7101 -179.3277 73.4423 -165.0201 -46.98 -105.7389 15.7986 133.8388 179.4554 -0.5554 -1.3421 178.6471 73.4199 -47.004 -165.0431 -105.7785 133.7976 15.7585 179.4467 -0.5629 -1.3341 178.6563 61.7521 -177.0995 -59.3878 -59.3901 61.7583 179.47 -177.1024 -55.954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s3s5;s2s4s6;s1;s2;s7;s7;s8;s8;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.144088 0.000000 2.298157 6.502027 0.000000 6.500976 2.298154 6.151476 0.000000 2.250458 4.666170 2.343190 4.471766 0.000000 4.666736 2.250457 4.473395 2.343196 3.092335 0.000000 3.633939 4.287738 2.893383 3.436377 1.478344 2.525924 0.000000 4.287995 3.633949 3.437640 2.893356 2.525885 1.478352 1.543074 0.000000 1.389355 5.732404 1.212900 5.645184 1.392067 3.939535 2.475993 3.205843 0.000000 5.732059 1.389347 5.645927 1.212900 3.938596 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0.32249 0.46568 1.13243 0.85927 0.97091 0.82907 1.19781 1.14033 1.08165 0.37456 0.30682 0.35503 1.13243 0.85927 0.97091 0.82907 1.19774 1.14064 1.08141 0.37462 0.30744 0.35435 1.15914 0.83122 0.82350 0.69973 0.97569 0.99196 1.14590 0.15933 0.17119 0.40820 1.15914 0.83122 0.82350 0.69975 0.97586 0.99241 1.14527 0.15961 0.17182 0.40731 1.17434 0.81428 0.73230 0.62654 0.87497 0.84359 0.90643 0.15160 0.13604 0.13106 1.17434 0.81428 0.73231 0.62649 0.87496 0.84361 0.90640 0.15159 0.13593 0.13114 1.17446 0.81439 0.80168 0.12063 0.85903 0.82764 0.81452 0.07146 0.09903 0.14162 1.17446 0.81439 0.80168 0.12064 0.85896 0.82747 0.81477 0.07152 0.09912 0.14144 1.17434 0.81432 0.75300 0.66416 0.71329 0.97923 0.95357 0.06473 0.19870 0.18760 1.17434 0.81432 0.75300 0.66417 0.71349 0.97907 0.95354 0.06483 0.19874 0.18747 0.50821 0.24170 0.50390 0.25058 0.50391 0.25059 0.50822 0.24177 0.49247 0.18533 0.49247 0.18533 0.51569 0.24871 0.51187 0.24370 0.51551 0.25491 0.51569 0.24870 0.51187 0.24371 0.51551 0.25490 0.0009 3.0241 -0.0075 3.0241 -66.7658 -72.4240 -70.4106 -0.0027 0.1268 0.0092 3.1010 -2.5572 -0.5438 -0.0027 0.1268 0.0092 0.0247 -1.6504 -0.0519 0.0931 67.8229 -0.1293 -0.0539 0.2054 -0.0110 14.2574 -3039.0917 -504.9934 -208.5080 -0.3535 -23.0409 -0.2756 0.2157 -2.2299 0.2497 -680.9147 -621.7790 -122.7946 0.1694 -5.5172 -0.0376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s3s5;s2s4s6;s1;s2;s7;s7;s8;s8;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.305071 0.000000 2.362773 6.343188 0.000000 6.342569 2.362769 5.945078 0.000000 2.276716 4.761143 2.348192 4.230112 0.000000 4.761201 2.276741 4.230742 2.348186 3.046023 0.000000 3.673406 4.424719 2.886391 3.299252 1.468962 2.522000 0.000000 4.424752 3.673433 3.299704 2.886377 2.521997 1.468972 1.548871 0.000000 1.410544 5.726638 1.260553 5.435090 1.374084 3.850156 2.477573 3.203597 0.000000 5.726376 1.410544 5.435453 1.260558 3.849859 1.374084 3.203402 2.477579 4.909713 0.000000 1.476838 7.531820 2.752544 7.686012 3.625313 5.910636 4.900221 5.499621 2.430171 7.001475 0.000000 7.531543 1.476839 7.686417 2.752506 5.910343 3.625322 5.499425 4.900218 7.001492 2.430157 8.825455 0.000000 4.359392 4.203825 3.932075 2.705521 2.098413 2.773916 1.102739 2.177201 3.355117 2.953740 5.703756 5.032996 0.000000 4.002677 5.445314 2.733722 4.097517 2.109691 3.445229 1.105696 2.162786 2.697475 4.157726 5.044758 6.494392 1.791511 0.000000 5.445331 4.002770 4.097831 2.734056 3.445228 2.109735 2.162792 1.105701 4.157852 2.697663 6.494541 5.044895 2.496014 2.439258 0.000000 4.203877 4.359410 2.706180 3.932127 2.773913 2.098396 2.177214 1.102740 2.953996 3.355141 5.033260 5.703779 3.084387 2.496020 1.791504 0.000000 2.367815 4.607686 3.227253 4.263434 1.019364 3.341132 2.174168 3.200793 2.060248 3.884866 3.840455 5.628376 2.360980 2.943920 4.115841 3.604465 0.000000 4.608260 2.367851 4.264481 3.227252 3.341583 1.019363 3.201059 2.174181 3.885646 2.060248 5.629193 3.840488 3.604752 4.116020 2.943802 2.360886 3.578466 0.000000 2.131098 8.268130 2.748955 8.154663 3.978692 6.485116 5.114678 5.844187 2.728195 7.589868 1.103279 9.557044 5.939247 5.022294 6.741727 5.350959 4.324628 6.325647 0.000000 2.132376 7.433419 2.721893 7.769832 3.980377 5.768541 5.116360 5.408730 2.718747 6.968890 1.103416 8.805784 6.026438 5.286361 6.400226 4.766823 4.326254 5.354720 1.796627 0.000000 2.053280 8.000735 3.820712 8.320890 4.329966 6.606500 5.711850 6.358266 3.316038 7.607213 1.099433 9.230137 6.407462 5.948729 7.391232 5.968618 4.311096 6.262474 1.814496 1.814950 0.000000 8.267679 2.131100 8.154911 2.748514 6.484490 3.978590 5.843573 5.114454 7.589666 2.727980 9.556952 1.103277 5.350093 6.741147 5.022157 5.939207 6.324491 4.324635 10.226957 9.502125 10.045444 0.000000 7.432710 2.132370 7.769963 2.722233 5.768091 3.980465 5.408647 5.116535 6.968615 2.718917 8.805258 1.103416 4.766776 6.400256 5.286884 6.026539 5.353706 4.326282 9.501654 8.922859 9.157442 1.796626 0.000000 8.000896 2.053280 8.321579 3.820684 6.606563 4.329992 6.358289 5.711868 7.607585 3.316031 9.230577 1.099433 5.968632 7.391253 5.948763 6.407468 6.262085 4.311151 10.045952 9.158430 9.549155 1.814501 1.814944 0.000000 2.0207118 0.3497598 0.3242783 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= 140 140 140 140 140 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 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 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= 4656 NPrTT= 23724 LenC2= 4218 LenP2D= 14177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.10D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.185528193967 -645.064697383147 0.120830810819 -645.379175196728 -0.314477813581 -645.434383862320 -0.055208665592 -645.467306706986 -0.032922844665 -645.473784897942 -0.006478190956 -645.474074488980 -0.000289591038 -645.474092416041 -0.000017927061 -645.474166450611 -0.000074034570 -645.474166403520 0.000000047091 -645.474166610279 -0.000000206759 -645.474166673111 -0.000000062832 -645.474166684194 -0.000000011083 -645.474166684556 -0.000000000362 -645.474166684593 -0.000000000037 -645.474166684603 -0.000000000010 -645.474166685 16 6.430652546119e+02 -2.959357663167e+03 9.475188131599e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.37344876e-04 1.18978343e+00 -2.94698333e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007557188 0.012297245 0.005676925 -0.007552751 0.012273456 -0.005738226 -0.023304763 -0.053576895 -0.028585474 0.023281642 -0.053450943 0.028840412 0.004357744 -0.012881187 -0.010637308 -0.004376323 -0.012821633 0.010694827 -0.004997936 -0.007241436 0.010132614 0.005011014 -0.007293480 -0.010097662 0.034487446 0.043373158 0.035320410 -0.034459493 0.043210981 -0.035549795 0.000819346 0.007331741 -0.000685541 -0.000821475 0.007334947 0.000651238 -0.002854030 0.000018791 -0.006436102 0.002982325 0.008171830 -0.001443985 -0.002986184 0.008168763 0.001415601 0.002854010 0.000046878 0.006428876 -0.004430465 0.003641970 0.001725812 0.004434708 0.003633606 -0.001737991 -0.007459839 -0.001524814 0.001060404 -0.003450918 -0.001537436 -0.003763928 -0.007203440 0.001931708 -0.002026027 0.007461320 -0.001528079 -0.001046022 0.003449928 -0.001519385 0.003775526 0.007200945 0.001940213 0.002025414 0.053576895 0.016358057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -645.486578485989 -645.486599817667 -0.000021331678 -645.486599779544 0.000000038123 -645.486599856224 -0.000000076680 -645.486599862792 -0.000000006567 -645.486599863188 -0.000000000396 -645.486599863225 -0.000000000037 -645.486599863228 -0.000000000003 -645.486599863 8 6.426169708843e+02 -2.953219772792e+03 9.448773707217e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 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 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 -18.799531 -18.799524 -18.744618 -18.744612 -14.031573 -14.031564 -10.042381 -10.042375 -9.948152 -9.948148 -9.940840 -9.940766 -1.004802 -1.004316 -0.923993 -0.923405 -0.862915 -0.845782 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-0.12242 -0.61241 0.41004 0.51529 0.01497 -0.92230 -0.37319 -0.70307 -0.25326 -0.18521 -0.29802 -0.65471 0.10245 -0.26521 0.34514 -0.32194 -0.04087 -0.20240 0.10655 -0.05338 0.16237 0.24021 0.10635 0.33536 0.16927 0.11045 0.13817 -0.27749 -0.56109 -0.52615 0.31353 -0.95884 0.92742 -0.04624 0.30527 -0.19824 0.02192 0.10967 -0.23936 0.05226 -0.09362 -0.21056 1.04193 -1.60456 1.31759 -0.33258 0.41202 -0.07005 0.55311 0.56664 -0.10574 -0.23198 0.23173 0.22437 0.10803 -0.08301 -0.02586 0.01551 -0.07370 0.07966 0.04003 0.00171 -0.02900 0.03186 0.03216 0.03052 0.01115 -0.01092 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 14 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|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 1.13238 0.85935 0.94902 0.88434 1.06014 1.12557 1.23546 0.26856 0.34273 0.44768 1.13238 0.85935 0.94902 0.88434 1.06025 1.12574 1.23517 0.26866 0.34277 0.44754 1.13252 0.85921 0.97234 0.85337 1.21144 1.11599 1.05684 0.41095 0.34823 0.33289 1.13252 0.85921 0.97234 0.85337 1.21138 1.11634 1.05654 0.41096 0.34887 0.33225 1.15909 0.83127 0.82107 0.68863 1.00336 1.02538 1.10061 0.18659 0.21527 0.33313 1.15909 0.83127 0.82107 0.68864 1.00346 1.02589 1.10000 0.18676 0.21598 0.33227 1.17432 0.81429 0.73474 0.61642 0.88260 0.83607 0.91679 0.14646 0.12095 0.13963 1.17432 0.81429 0.73475 0.61640 0.88263 0.83605 0.91676 0.14648 0.12086 0.13967 1.17453 0.81442 0.80196 0.13657 0.83907 0.80553 0.82306 0.07975 0.10520 0.12294 1.17453 0.81442 0.80196 0.13658 0.83904 0.80539 0.82324 0.07980 0.10536 0.12273 1.17437 0.81434 0.75114 0.66810 0.73841 0.96913 0.91996 0.08983 0.20064 0.16997 1.17437 0.81434 0.75114 0.66810 0.73853 0.96892 0.92006 0.08989 0.20059 0.16996 0.51130 0.22916 0.51020 0.24387 0.51020 0.24388 0.51130 0.22920 0.49000 0.17932 0.49000 0.17932 0.51065 0.24865 0.51066 0.25141 0.51346 0.25670 0.51065 0.24864 0.51066 0.25142 0.51346 0.25670 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 O O O O N N C C C C C C H H H H H H H H H H H H -0.305232 -0.305227 -0.293776 -0.293781 -0.364408 -0.364433 -0.382265 -0.382202 0.296961 0.296965 -0.495901 -0.495901 0.259542 0.245932 0.245920 0.259496 0.330679 0.330678 0.240700 0.237930 0.229846 0.240713 0.237919 0.229848 0.00000 2.05267842e-04 1.03160614e+00 -2.16587635e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 2.6221 -0.0055 2.6221 -65.5562 -70.7100 -70.2778 -0.0065 -2.6678 0.0023 3.2918 -1.8620 -1.4298 -0.0065 -2.6678 0.0023 0.0106 -7.8204 -0.0612 0.1006 64.0219 -0.1194 -0.0580 2.1582 0.0145 18.5906 -2904.5654 -513.8554 -230.1945 -0.2688 -14.5011 -0.2688 0.1985 1.8948 0.2546 -630.4370 -651.7502 -129.2130 -0.0319 -6.4427 -0.0416 0 -645.4865999 4.517E-9 1.046E-5 2.4473932,-1.3843707,-1.0630224,-0.0048296,-1.9834264,0.0016889 C01 [X(C6H12N2O4)] 0.0002053 1.0316061 -0.0021659 @ -0.000020477 -0.000011085 -0.000006216 0.000020611 -0.000009444 0.000007370 -0.000007998 -0.000007777 -0.000007016 0.000006302 -0.000006463 0.000007645 0.000010998 0.000000124 0.000015227 -0.000010201 -0.000002051 -0.000015093 0.000016881 -0.000013965 -0.000026941 -0.000017483 -0.000013112 0.000025539 -0.000004413 0.000018378 0.000002391 0.000006866 0.000014456 -0.000004254 0.000025554 0.000000227 0.000021210 -0.000025811 -0.000000339 -0.000021754 0.000000200 -0.000002136 0.000000409 -0.000000391 0.000003874 0.000008553 0.000001046 0.000005373 -0.000007919 -0.000000218 -0.000002953 -0.000000671 -0.000002758 0.000007245 -0.000001679 0.000001405 0.000008099 0.000002940 -0.000002247 0.000000678 0.000003343 -0.000002116 0.000002456 -0.000003115 -0.000006274 0.000002742 -0.000001932 0.000002132 0.000000418 -0.000003163 0.000002191 0.000002538 0.000003230 0.000006202 0.000002718 0.000001894 164.07519999999994 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s3s5;s2s4s6;s1;s2;s7;s7;s8;s8;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000235151 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.07519999999994 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s3s5;s2s4s6;s1;s2;s7;s7;s8;s8;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19163.inp" -scrdir="/scratch/" chk=000235151-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235151 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 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 1 1 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| 0.000028 0.000011 0.001342 0.000539 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.764396e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.2388010773 144 336 144 47 47 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 0 164.07519999999994 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s3s5;s2s4s6;s1;s2;s7;s7;s8;s8;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.305070 0.000000 2.362774 6.343188 0.000000 6.342570 2.362769 5.945079 0.000000 2.276716 4.761144 2.348192 4.230112 0.000000 4.761200 2.276741 4.230742 2.348186 3.046022 0.000000 3.673407 4.424719 2.886391 3.299252 1.468962 2.522000 0.000000 4.424752 3.673434 3.299704 2.886378 2.521997 1.468973 1.548871 0.000000 1.410545 5.726638 1.260553 5.435090 1.374083 3.850156 2.477572 3.203597 0.000000 5.726376 1.410544 5.435453 1.260558 3.849859 1.374084 3.203401 2.477580 4.909713 0.000000 1.476838 7.531820 2.752544 7.686013 3.625313 5.910636 4.900221 5.499621 2.430172 7.001475 0.000000 7.531543 1.476839 7.686418 2.752506 5.910343 3.625322 5.499425 4.900219 7.001492 2.430157 8.825456 0.000000 4.359393 4.203825 3.932075 2.705521 2.098414 2.773916 1.102739 2.177201 3.355117 2.953740 5.703756 5.032996 0.000000 4.002677 5.445314 2.733722 4.097517 2.109690 3.445229 1.105696 2.162786 2.697474 4.157726 5.044758 6.494392 1.791511 0.000000 5.445331 4.002771 4.097831 2.734056 3.445228 2.109736 2.162791 1.105702 4.157852 2.697664 6.494542 5.044896 2.496013 2.439258 0.000000 4.203877 4.359410 2.706181 3.932127 2.773913 2.098396 2.177214 1.102740 2.953995 3.355141 5.033260 5.703780 3.084387 2.496020 1.791505 0.000000 2.367815 4.607686 3.227252 4.263434 1.019363 3.341131 2.174168 3.200793 2.060248 3.884866 3.840455 5.628377 2.360981 2.943920 4.115841 3.604465 0.000000 4.608260 2.367851 4.264482 3.227252 3.341583 1.019364 3.201059 2.174182 3.885646 2.060248 5.629193 3.840489 3.604753 4.116020 2.943803 2.360886 3.578466 0.000000 2.131098 8.268130 2.748954 8.154663 3.978692 6.485115 5.114678 5.844186 2.728195 7.589867 1.103279 9.557044 5.939247 5.022293 6.741726 5.350958 4.324627 6.325647 0.000000 2.132376 7.433419 2.721893 7.769832 3.980377 5.768541 5.116360 5.408730 2.718748 6.968890 1.103417 8.805785 6.026439 5.286361 6.400226 4.766823 4.326254 5.354720 1.796627 0.000000 2.053280 8.000735 3.820712 8.320890 4.329966 6.606500 5.711850 6.358266 3.316039 7.607213 1.099432 9.230138 6.407463 5.948729 7.391232 5.968618 4.311095 6.262475 1.814495 1.814950 0.000000 8.267679 2.131100 8.154911 2.748514 6.484490 3.978591 5.843572 5.114455 7.589666 2.727980 9.556953 1.103277 5.350093 6.741148 5.022157 5.939207 6.324491 4.324635 10.226957 9.502126 10.045444 0.000000 7.432710 2.132370 7.769963 2.722233 5.768091 3.980465 5.408647 5.116535 6.968615 2.718917 8.805258 1.103416 4.766776 6.400256 5.286884 6.026539 5.353706 4.326282 9.501654 8.922859 9.157442 1.796627 0.000000 8.000895 2.053280 8.321579 3.820683 6.606563 4.329991 6.358288 5.711869 7.607584 3.316031 9.230577 1.099432 5.968631 7.391253 5.948763 6.407468 6.262084 4.311151 10.045951 9.158430 9.549155 1.814501 1.814944 0.000000 C6H12N2O4 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 0 164.07519999999994 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s3s5;s2s4s6;s1;s2;s7;s7;s8;s8;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0207116 0.3497598 0.3242783 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= 4656 NPrTT= 23724 LenC2= 4218 LenP2D= 14177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.10D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.190355590213 -644.979955440224 0.210400149989 -645.372350295421 -0.392394855197 -645.461797283329 -0.089446987907 -645.479997992040 -0.018200708711 -645.486313952691 -0.006315960651 -645.486558937634 -0.000244984943 -645.486576418062 -0.000017480429 -645.486577866704 -0.000001448642 -645.486600905268 -0.000023038564 -645.486600938908 -0.000000033640 -645.486600974993 -0.000000036084 -645.486601046166 -0.000000071174 -645.486601049532 -0.000000003365 -645.486601049594 -0.000000000062 -645.486601049597 -0.000000000003 -645.486601050 16 6.426169645896e+02 -2.953219704528e+03 9.448773378116e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033436. 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= 10440 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= 6.08D-15 1.33D-09 XBig12= 1.12D+02 5.72D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.08D-15 1.33D-09 XBig12= 6.98D+01 2.22D+00. 72 vectors produced by pass 2 Test12= 6.08D-15 1.33D-09 XBig12= 1.86D-01 5.72D-02. 72 vectors produced by pass 3 Test12= 6.08D-15 1.33D-09 XBig12= 9.52D-05 1.10D-03. 42 vectors produced by pass 4 Test12= 6.08D-15 1.33D-09 XBig12= 1.29D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 6.08D-15 1.33D-09 XBig12= 1.59D-12 1.55D-07. 1 vectors produced by pass 6 Test12= 6.08D-15 1.33D-09 XBig12= 2.11D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.704 -0.004 87.364 11.428 0.000 72.366 158.987 -0.015 151.088 33.302 0.004 131.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT725.100S 2017-12-17T21:24:38.000+01:00 -18.79953 -18.79952 -18.74462 -18.74461 -14.03157 -14.03156 -10.04238 -10.04237 -9.94815 -9.94815 -9.94084 -9.94077 -1.00480 -1.00432 -0.92399 -0.92340 -0.86292 -0.84578 -0.70279 -0.66081 -0.63739 -0.59036 -0.54395 -0.53212 -0.49357 -0.49235 -0.44963 -0.43041 -0.42864 -0.41891 -0.40080 -0.39750 -0.38887 -0.37570 -0.37482 -0.36274 -0.35043 -0.34360 -0.33020 -0.30754 -0.30720 -0.24816 -0.24788 -0.23265 -0.22790 -0.22764 -0.21353 -0.00907 -0.00579 0.03706 0.04358 0.06792 0.06865 0.09782 0.10066 0.10678 0.11420 0.12839 0.13729 0.15918 0.16262 0.17102 0.17545 0.17560 0.18248 0.19314 0.19548 0.21507 0.22590 0.23032 0.24072 0.24073 0.26511 0.27256 0.27378 0.28079 0.30062 0.31060 0.31113 0.32983 0.33661 0.34255 0.36781 0.36874 0.40965 0.41007 0.42488 0.43641 0.47975 0.50601 0.52259 0.54384 0.60338 0.61766 0.62999 0.64059 0.66119 0.71060 0.71149 0.71360 0.75292 0.75373 0.79279 0.79974 0.81814 0.83084 0.83841 0.84062 0.85488 0.86839 0.90327 0.93424 0.94888 0.98341 1.02216 1.04074 1.04974 1.05544 1.07220 1.09106 1.10193 1.10830 1.15323 1.18678 1.29881 1.32582 1.42742 1.43161 1.65915 1.66381 1.69043 1.69426 22.34124 22.35513 22.49334 22.50675 22.52130 22.60811 31.47236 31.47445 41.50757 41.50925 41.53832 41.54069 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 O O O O N N C C C C C C H H H H H H H H H H H H -0.305231 -0.305226 -0.293775 -0.293782 -0.364404 -0.364428 -0.382261 -0.382212 0.296954 0.296959 -0.495897 -0.495899 0.259542 0.245931 0.245922 0.259499 0.330679 0.330678 0.240699 0.237928 0.229846 0.240713 0.237918 0.229848 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C C C C C -0.305231 -0.305226 -0.293775 -0.293782 -0.033726 -0.033749 0.123212 0.123209 0.296954 0.296959 0.212575 0.212579 0.00000 -3.77169038e-04 1.03159630e+00 5.04419199e-04 1.17703606e+02 -4.44688804e-03 8.73639945e+01 1.14275259e+01 4.84425440e-04 7.23663974e+01 -0.0002 0.0009 0.0010 3.5096 5.4516 8.6142 24.7382 37.2496 46.2549 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 24.7382 37.1473 46.2526 63.2028 65.1638 82.9902 94.2345 132.7887 159.5138 203.4087 228.6017 259.2882 305.7395 332.0745 430.1787 473.3074 497.6397 550.1772 570.3681 636.5459 652.5420 706.1069 707.3595 828.4639 842.7893 878.3614 901.5946 996.1434 1002.6575 1104.2089 1118.3600 1119.0025 1124.3378 1135.0416 1148.5889 1151.7183 1199.6950 1225.5319 1259.9135 1301.0641 1349.9510 1370.9956 1423.2485 1424.0543 1451.1727 1451.4894 1452.7257 1455.2902 1469.5680 1469.9011 1490.7598 1491.5829 1665.3365 1665.4584 2999.8933 3000.0533 3010.7650 3020.1695 3083.5030 3099.0007 3099.0201 3100.1990 3142.2448 3142.2804 3585.6269 3585.8666 4.7310 3.1371 2.2530 1.2367 1.6937 4.6143 4.2325 3.3531 4.0524 2.9425 2.9445 4.8961 4.2586 3.3080 3.2971 3.3414 1.1500 2.8500 1.1590 4.8827 5.7799 12.1028 8.8398 2.7969 4.0559 3.4935 3.4996 4.7698 4.0972 2.2096 1.3625 1.2545 3.8637 5.6468 1.4209 1.4610 1.8932 2.2592 1.3275 1.1348 1.2748 1.2697 1.1570 1.1580 1.0692 1.0508 1.1296 1.1990 1.0603 1.0572 1.7222 1.6938 8.3671 8.2540 1.0299 1.0299 1.0619 1.0624 1.1031 1.1046 1.1046 1.1024 1.1041 1.1041 1.0782 1.0780 0.0017 0.0026 0.0028 0.0029 0.0042 0.0187 0.0221 0.0348 0.0608 0.0717 0.0907 0.1939 0.2345 0.2149 0.3595 0.4410 0.1678 0.5083 0.2221 1.1657 1.4501 3.5553 2.6060 1.1310 1.6974 1.5880 1.6761 2.7886 2.4268 1.5873 1.0041 0.9255 2.8777 4.2863 1.1044 1.1418 1.6054 1.9992 1.2416 1.1318 1.3687 1.4061 1.3808 1.3836 1.3266 1.3044 1.4046 1.4961 1.3491 1.3458 2.2550 2.2202 13.6718 13.4891 5.4607 5.4615 5.6711 5.7096 6.1795 6.2503 6.2504 6.2428 6.4232 6.4233 8.1675 8.1666 0.6759 4.1794 0.6510 2.8467 1.8615 14.9312 0.9088 3.2670 10.8772 3.6557 2.9903 19.0868 37.7319 5.7512 0.7714 0.9952 224.0420 9.8171 41.4918 4.4369 5.8916 10.2004 34.2247 17.0369 32.4355 2.1521 1.0213 22.5913 145.0709 0.6070 14.6827 0.0014 102.7111 60.8624 77.7758 10.9927 192.1200 156.9925 93.3910 16.6134 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