Gaussian 09 GINC-KIMIK2125 CBGUSER 000037732 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:8,11,9,10,6,7,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s1;s5;s5;s2;s6;s7;s9s10;s3;s3;s4;s4;s2;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31856.inp" -scrdir="/scratch/" chk=000037732.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037732 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 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 R24 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 4 5 3 8 16 4 12 13 14 15 6 7 9 17 10 18 19 20 21 11 22 11 23 24 1.4268 1.361 1.4554 1.457 1.0196 1.5204 1.0973 1.0974 1.0984 1.0967 1.3949 1.3947 1.3949 1.086 1.3949 1.0866 1.0945 1.0949 1.0948 1.3947 1.0862 1.3949 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 4 3 3 8 2 2 2 4 4 12 1 1 1 3 3 14 1 1 6 5 5 9 5 5 10 2 2 2 19 19 20 6 6 11 7 7 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 5 8 16 16 4 12 13 12 13 13 3 14 15 14 15 15 6 7 7 9 17 17 10 18 18 19 20 21 20 21 21 11 22 22 11 23 23 10 24 24 117.0739 110.9887 109.6736 109.4258 110.6735 110.9095 110.6122 109.2374 108.7691 106.5253 108.7437 111.4036 108.8878 108.0428 110.3602 109.3984 120.0024 120.001 119.9966 120.004 122.3664 117.607 120.0004 120.3276 119.6719 109.4244 111.2388 111.5194 107.4633 107.9163 109.1384 119.9965 120.0348 119.9675 119.9969 120.0003 120.0028 120.0056 120.0014 119.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 5 5 5 4 4 8 8 8 16 16 16 3 3 3 16 16 16 2 2 2 12 12 12 13 13 13 1 1 7 7 1 1 6 6 5 5 17 17 5 5 18 18 6 6 22 22 7 7 23 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 4 4 4 5 5 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 14 15 6 7 4 12 13 4 12 13 19 20 21 19 20 21 1 14 15 1 14 15 1 14 15 9 17 9 17 10 18 10 18 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 -150.92 -31.9527 88.7876 -29.9914 150.0524 -178.2322 60.3583 -57.612 60.7391 -60.6703 -178.6406 179.6322 61.0482 -61.0483 -59.1933 -177.7774 60.1262 179.2572 58.2035 -61.3658 -58.3517 -179.4054 61.0253 57.5463 -63.5074 176.9233 -179.9559 -1.7252 0.0003 178.231 179.965 -0.0438 0.0088 180.0 -0.0016 179.5969 -178.3152 1.2833 -0.0166 -179.9757 179.9922 0.0331 -0.0062 179.9061 -179.6049 0.3074 0.0153 -179.897 179.9744 0.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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= 4278 NPrTT= 21591 LenC2= 3955 LenP2D= 13649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.53D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00438 0.00861 0.00997 0.01986 0.02154 0.02156 0.02157 0.02158 0.02158 0.02161 0.02168 0.02204 0.02321 0.02349 0.04587 0.05584 0.05618 0.05867 0.06961 0.07614 0.08901 0.10933 0.11947 0.11995 0.13063 0.14703 0.15941 0.16000 0.16002 0.16020 0.16038 0.16116 0.16228 0.21307 0.21928 0.22047 0.22334 0.22925 0.23478 0.24521 0.28688 0.30649 0.33869 0.33958 0.34034 0.34156 0.34249 0.34298 0.34570 0.35219 0.35259 0.35270 0.35307 0.35542 0.37171 0.37554 0.40334 0.42254 0.43231 0.44477 0.46288 0.46536 0.46687 0.48449 0.52664 RFO step: Lambda=-7.33617081D-08. 1 2 3 0.00100380 0.00000146 0.00000000 0.00000076 0.00000006 0.00000006 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 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.78064 2.65363 2.78954 2.78696 1.94344 2.89616 2.11011 2.08950 2.09235 2.10086 2.67936 2.67947 2.67387 2.06758 2.66158 2.06839 2.08697 2.08934 2.11153 2.66793 2.07135 2.67845 2.07086 2.06927 2.05536 2.00698 1.95161 1.95460 1.90643 1.99300 1.89164 1.90481 1.90016 1.86567 1.86269 1.93264 1.91471 1.92151 1.93460 1.89783 2.17010 2.01391 2.09917 2.08098 2.11482 2.08738 2.09019 2.07070 2.12230 1.91171 1.91042 1.99842 1.87625 1.88639 1.87665 2.11033 2.07894 2.09391 2.10405 2.08357 2.09556 2.08165 2.10081 2.10073 -3.13193 -1.04064 1.05422 -0.00586 3.13790 -2.91508 1.23003 -0.84715 1.11365 -1.02443 -3.10161 -3.12416 1.10599 -1.00229 -0.87118 -2.92421 1.25069 -3.08922 1.09550 -1.00503 -0.89917 -2.99763 1.18502 1.13137 -0.96710 -3.06763 -3.13862 0.00589 0.00070 -3.13798 3.13909 -0.00291 -0.00043 3.14076 -0.00031 -3.14087 3.13841 -0.00215 -0.00023 3.14109 -3.14141 -0.00008 -0.00034 -3.14111 3.14021 -0.00057 0.00061 3.14139 -3.14071 0.00006 0.00004 0.00006 0.00005 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00013 0.00012 0.00006 0.00003 -0.00003 0.00002 0.00000 0.00010 -0.00001 0.00006 -0.00008 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00003 -0.00007 -0.00012 -0.00006 -0.00004 -0.00002 -0.00001 0.00014 -0.00023 0.00015 -0.00005 0.00027 -0.00014 -0.00026 0.00027 -0.00007 0.00006 -0.00016 0.00011 -0.00011 -0.00029 0.00039 -0.00009 -0.00009 0.00018 -0.00009 -0.00014 0.00002 0.00014 0.00017 -0.00008 0.00009 -0.00009 0.00000 0.00004 -0.00009 0.00005 -0.00004 0.00000 0.00004 -0.00071 -0.00090 -0.00092 0.00154 0.00148 0.00037 0.00023 0.00006 0.00063 0.00049 0.00032 -0.00053 -0.00056 -0.00037 -0.00082 -0.00085 -0.00066 -0.00148 -0.00163 -0.00154 -0.00143 -0.00158 -0.00149 -0.00131 -0.00146 -0.00136 -0.00007 -0.00002 -0.00001 0.00004 0.00006 -0.00002 0.00000 -0.00007 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00008 0.00009 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00012 0.00013 0.00011 0.00005 0.00000 -0.00007 -0.00006 -0.00004 0.00004 -0.00012 0.00000 -0.00005 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00006 -0.00006 -0.00003 -0.00003 0.00001 -0.00004 0.00002 -0.00031 -0.00011 -0.00008 -0.00020 -0.00003 -0.00008 0.00002 0.00013 -0.00005 0.00001 -0.00010 -0.00011 -0.00007 -0.00003 0.00009 0.00022 -0.00004 -0.00001 0.00006 0.00000 0.00013 -0.00013 -0.00002 -0.00001 0.00003 0.00006 -0.00008 0.00000 -0.00005 -0.00001 0.00009 -0.00009 0.00013 -0.00004 -0.00005 0.00009 -0.00004 0.00010 -0.00006 -0.00004 -0.00040 -0.00056 -0.00041 0.00020 -0.00026 -0.00035 -0.00045 -0.00042 0.00010 0.00001 0.00004 -0.00060 -0.00053 -0.00058 -0.00100 -0.00092 -0.00097 -0.00071 -0.00050 -0.00081 -0.00074 -0.00053 -0.00084 -0.00069 -0.00048 -0.00079 -0.00034 -0.00030 0.00013 0.00018 0.00026 0.00040 -0.00017 -0.00003 0.00007 -0.00006 0.00003 -0.00010 0.00001 0.00012 -0.00014 -0.00003 -0.00024 -0.00010 -0.00010 0.00003 0.00020 0.00006 0.00009 -0.00005 0.00010 0.00021 0.00024 0.00017 0.00006 -0.00004 -0.00009 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00034 -0.00018 -0.00019 -0.00027 -0.00007 -0.00010 0.00001 0.00027 -0.00029 0.00016 -0.00015 0.00016 -0.00022 -0.00029 0.00035 0.00014 0.00002 -0.00018 0.00016 -0.00011 -0.00015 0.00026 -0.00011 -0.00009 0.00020 -0.00003 -0.00022 0.00002 0.00009 0.00015 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00001 -0.00111 -0.00147 -0.00132 0.00174 0.00123 0.00002 -0.00022 -0.00036 0.00073 0.00050 0.00035 -0.00113 -0.00109 -0.00095 -0.00182 -0.00178 -0.00163 -0.00219 -0.00213 -0.00235 -0.00218 -0.00212 -0.00233 -0.00200 -0.00194 -0.00216 -0.00041 -0.00032 0.00013 0.00022 0.00031 0.00039 -0.00018 -0.00010 0.00009 -0.00003 0.00000 -0.00012 0.00002 0.00013 -0.00006 0.00006 -0.00025 -0.00009 -0.00013 0.00003 0.00020 0.00004 0.00008 -0.00008 2.78074 2.65384 2.78978 2.78713 1.94349 2.89612 2.11001 2.08948 2.09238 2.10084 2.67935 2.67949 2.67382 2.06756 2.66155 2.06838 2.08695 2.08931 2.11150 2.66792 2.07136 2.67843 2.07086 2.06927 2.05502 2.00681 1.95142 1.95434 1.90636 1.99291 1.89165 1.90508 1.89988 1.86583 1.86254 1.93280 1.91450 1.92122 1.93496 1.89797 2.17012 2.01373 2.09933 2.08087 2.11467 2.08764 2.09008 2.07060 2.12251 1.91168 1.91019 1.99844 1.87634 1.88654 1.87666 2.11033 2.07898 2.09387 2.10405 2.08357 2.09557 2.08171 2.10074 2.10074 -3.13304 -1.04211 1.05290 -0.00412 3.13913 -2.91506 1.22981 -0.84751 1.11438 -1.02393 -3.10125 -3.12529 1.10490 -1.00324 -0.87299 -2.92599 1.24906 -3.09141 1.09337 -1.00738 -0.90134 -2.99975 1.18269 1.12937 -0.96903 -3.06979 -3.13903 0.00557 0.00082 -3.13776 3.13940 -0.00253 -0.00061 3.14065 -0.00023 -3.14090 3.13841 -0.00227 -0.00022 3.14123 -3.14147 -0.00002 -0.00059 -3.14120 3.14008 -0.00054 0.00081 3.14143 -3.14064 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.004743 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.860904e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 4 5 3 8 16 4 12 13 14 15 6 7 9 17 10 18 19 20 21 11 22 11 23 24 1.4715 1.4042 1.4762 1.4748 1.0284 1.5326 1.1166 1.1057 1.1072 1.1117 1.4179 1.4179 1.4149 1.0941 1.4084 1.0945 1.1044 1.1056 1.1174 1.4118 1.0961 1.4174 1.0958 1.095 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 A40 4 3 3 8 2 2 2 4 4 12 1 1 1 3 3 14 1 1 6 5 5 9 5 5 10 2 2 2 19 19 20 6 6 11 7 7 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 5 8 16 16 4 12 13 12 13 13 3 14 15 14 15 15 6 7 7 9 17 17 10 18 18 19 20 21 20 21 21 11 22 22 11 23 23 10 24 24 117.7635 114.9916 111.8193 111.9906 109.2304 114.1906 108.3831 109.1376 108.8714 106.8951 106.7243 110.7322 109.7051 110.0942 110.8446 108.7377 124.3378 115.3884 120.2737 119.2315 121.1704 119.5978 119.7588 118.6421 121.5991 109.533 109.4587 114.5012 107.5012 108.0819 107.5244 120.913 119.1148 119.9722 120.5534 119.3797 120.0668 119.2695 120.3673 120.3632 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 5 5 5 4 4 8 8 8 16 16 16 3 3 3 16 16 16 2 2 2 12 12 12 13 13 13 1 1 7 7 1 1 6 6 5 5 17 17 5 5 18 18 6 6 22 22 7 7 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 4 4 4 5 5 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 14 15 6 7 4 12 13 4 12 13 19 20 21 19 20 21 1 14 15 1 14 15 1 14 15 9 17 9 17 10 18 10 18 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 -179.4466 -59.6243 60.4025 -0.3359 179.7884 -167.0216 70.4756 -48.5381 63.8074 -58.6954 -177.7091 -179.0012 63.3687 -57.4268 -49.9148 -167.545 71.6595 -176.9992 62.7677 -57.5839 -51.5185 -171.7516 67.8968 64.8225 -55.4105 -175.7622 -179.8299 0.3373 0.04 -179.7928 179.8566 -0.1668 -0.0245 179.9521 -0.018 -179.9586 179.8175 -0.1231 -0.0134 179.9715 -179.9893 -0.0044 -0.0193 -179.9725 179.9208 -0.0324 0.0352 179.9883 -179.9496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 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4.892568 1.474795 2.488696 3.798884 6.179947 6.659124 7.266934 0.000000 3.761370 6.663203 5.803099 4.306478 2.443728 1.414949 2.823666 8.071004 0.000000 3.687823 7.334733 6.097053 4.905521 2.444727 2.831785 1.408448 8.571548 2.441076 0.000000 4.233998 7.588359 6.535297 5.145577 2.832760 2.459226 2.454032 8.934979 1.411807 1.417373 0.000000 2.576955 2.185581 1.116620 2.172028 3.929104 4.784369 4.781481 2.907136 6.142331 6.136508 6.726046 0.000000 2.679376 2.105034 1.105718 2.160471 4.003007 4.797905 4.899862 2.650071 6.162061 6.237524 6.785287 1.785242 0.000000 2.131809 2.730127 2.177325 1.107224 2.766406 2.852547 4.087014 4.031389 4.204668 5.114850 5.172960 3.091813 2.469094 0.000000 2.122326 2.701622 2.190274 1.111729 2.758066 2.847047 4.077428 4.146895 4.198450 5.105307 5.164639 2.575078 3.093096 1.803532 0.000000 4.027163 1.028423 2.089311 2.714880 5.093674 5.301698 6.335602 2.090108 6.671194 7.509801 7.664246 2.510410 2.980928 3.115719 2.525186 0.000000 2.785222 4.686071 4.106683 2.584700 2.193916 1.094117 3.457326 6.129105 2.174497 3.925810 3.444226 4.651413 4.617244 2.351678 2.352885 4.648121 0.000000 2.563218 6.189381 4.769595 4.031744 2.167105 3.440381 1.094544 7.205811 3.917966 2.190267 3.455149 4.598122 4.757083 4.517332 4.507792 6.511356 4.349981 0.000000 5.792319 2.117498 3.427486 4.561910 7.008834 7.327750 8.176844 1.104377 8.721592 9.436912 9.688431 3.879183 3.676679 4.679133 4.746028 2.384009 6.671649 8.193681 0.000000 5.040098 2.117503 2.776939 4.070793 6.326922 6.868691 7.345437 1.105630 8.262780 8.656002 9.071089 3.339395 2.479935 4.121160 4.657710 2.983698 6.398132 7.232203 1.782263 0.000000 5.164021 2.188685 2.814629 4.272051 6.519145 7.156298 7.481713 1.117372 8.567931 8.835164 9.326491 2.795818 2.997412 4.732065 4.578922 2.594338 6.733960 7.287817 1.798382 1.793021 0.000000 4.658126 7.171462 6.488261 4.957908 3.433770 2.170899 3.919766 8.610164 1.096113 3.437075 2.177353 6.909454 6.901256 4.722879 4.718820 7.100731 2.488678 5.014011 9.156112 8.833847 9.186069 0.000000 4.552367 8.256663 6.951985 5.865951 3.435050 3.927620 2.167724 9.432627 3.436577 1.095849 2.183162 6.900459 7.021277 6.116591 6.106720 8.461667 5.021657 2.519679 10.342634 9.481057 9.626584 4.346688 0.000000 5.328712 8.651807 7.624587 6.218402 3.927771 3.450877 3.445996 10.011508 2.180672 2.185645 1.095011 7.814163 7.870397 6.200350 6.192251 8.701579 4.345921 4.363472 10.745219 10.144827 10.415346 2.512982 2.519912 0.000000 4.2061543 0.3876822 0.3582503 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= 134 134 134 134 134 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 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= 4278 NPrTT= 21591 LenC2= 3930 LenP2D= 13491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.86D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.850917393530 -479.917254509123 -0.066337115594 -480.036698575436 -0.119444066313 -480.041513618532 -0.004815043095 -480.049038550759 -0.007524932227 -480.049561442187 -0.000522891428 -480.049565838834 -0.000004396647 -480.049567965937 -0.000002127103 -480.049598619189 -0.000030653251 -480.049598707819 -0.000000088630 -480.049598743298 -0.000000035479 -480.049598795661 -0.000000052363 -480.049598798796 -0.000000003135 -480.049598798833 -0.000000000038 -480.049598798847 -0.000000000014 -480.049598799 15 4.783607936740e+02 -2.270795919947e+03 7.359849843922e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 4160749568 MDV= 4117274993 LenX= 4117274993 LenY= 4117256056 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.14512090e-01 2.48305433e-01 1.91862621e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012896562 -0.033673281 0.005620119 -0.003906472 0.005183117 -0.009938100 -0.008305503 -0.004729919 0.004637088 0.016084163 0.010256960 -0.004077270 -0.009144463 0.009977397 -0.001279345 -0.004686094 0.018868041 0.000949546 0.000102555 -0.017887085 0.000683254 0.008192068 0.006805424 -0.004038557 -0.003122283 0.006294359 -0.000208322 -0.003400808 -0.005874665 -0.000127483 -0.015679458 0.005225083 -0.004497774 -0.000254724 -0.010249744 0.010905421 0.000272924 -0.001419050 -0.005669428 -0.002373887 0.004336190 -0.003627001 0.002325543 0.008851853 0.005341151 0.000019834 0.009680332 0.004596271 0.006148202 0.001800099 0.001453850 0.004588613 -0.004568935 0.000722077 0.005704088 0.003601676 -0.002178188 -0.001918813 -0.003633988 -0.003958058 0.007404126 -0.011504607 0.007943158 -0.001397957 0.006312064 0.000127374 -0.003462892 -0.005170258 -0.001538759 -0.006085324 0.001518938 -0.001841025 0.033673281 0.007849363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -480.062887718082 -480.062928680799 -0.000040962717 -480.062928579005 0.000000101794 -480.062934974868 -0.000006395863 -480.062935060646 -0.000000085778 -480.062935055317 0.000000005329 -480.062935095266 -0.000000039949 -480.062935097180 -0.000000001914 -480.062935097211 -0.000000000031 -480.062935097220 -0.000000000009 -480.062935097 10 4.775979296232e+02 -2.247309767643e+03 7.247732057289e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 4160749568 MDV= 4117274993 LenX= 4117274993 LenY= 4117256056 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.786454 -13.985833 -9.960201 -9.950293 -9.923282 -9.914250 -9.905074 -9.903794 -9.902502 -9.898593 -9.897213 -0.962947 -0.823288 -0.768690 -0.695723 -0.673012 -0.652560 -0.599910 -0.561306 -0.540121 -0.525826 -0.480198 -0.446086 -0.433911 -0.421004 -0.406373 -0.391240 -0.385414 -0.377790 -0.370431 -0.344831 -0.334474 -0.327622 -0.317697 -0.314707 -0.305838 -0.275137 -0.270499 -0.223044 -0.189608 -0.170561 -0.034330 -0.021783 0.042624 0.072125 0.090955 0.104984 0.107266 0.119496 0.124203 0.136123 0.141480 0.145681 0.149289 0.161073 0.163093 0.176974 0.181383 0.191172 0.198648 0.220242 0.223215 0.229563 0.238727 0.258665 0.259826 0.267971 0.278452 0.289604 0.300685 0.316681 0.325783 0.334406 0.339908 0.350181 0.367752 0.371773 0.373865 0.378483 0.396592 0.406133 0.410232 0.424007 0.438048 0.442495 0.456202 0.473247 0.485821 0.491609 0.524570 0.577936 0.605704 0.620256 0.627372 0.639386 0.659667 0.708517 0.720822 0.762286 0.830234 0.847131 0.864630 0.904582 0.911666 0.925329 0.944148 0.963018 0.989442 0.991031 1.026394 1.038067 1.054044 1.064361 1.098980 1.118059 1.130195 1.161528 1.176366 1.181186 1.283216 1.297730 1.310896 1.472929 1.507843 1.799683 22.281452 22.499558 22.533041 22.554073 22.557862 22.629800 22.634841 22.675421 22.773379 31.482625 41.568094 29.116155 22.050115 15.957277 15.958376 15.958186 15.958892 15.956107 15.956362 15.955075 15.954803 15.956291 2.524883 1.772522 1.540431 1.613514 1.608991 1.690988 1.582708 1.428565 1.520140 1.531149 1.284402 1.128731 1.362716 1.222834 1.387702 1.325853 1.346302 1.157127 1.197301 1.143668 1.415112 1.341458 1.398003 1.088757 1.485283 2.003157 1.470117 1.131753 1.663225 1.653929 1.370850 1.581034 1.777296 1.333751 1.169826 1.338157 1.745704 1.283937 1.283744 1.204645 1.326784 1.192832 1.198731 1.086707 1.314355 1.239292 1.828005 1.455892 1.444845 1.046398 1.529872 1.448689 1.347995 1.284238 1.258752 1.203931 1.567744 1.439169 1.283594 1.397388 1.231153 1.674544 1.329058 2.385965 1.918603 1.520121 1.838020 1.688789 1.793308 1.531768 2.229225 1.783973 2.089142 1.908288 1.957841 2.116023 1.530057 2.166094 2.200728 2.205024 2.184247 2.920959 2.457252 1.990794 1.907767 2.533069 2.787562 2.355443 2.728805 2.807784 3.005805 2.885903 2.937964 2.909813 2.905271 3.066268 2.879789 2.927245 2.807107 2.498497 2.910956 2.575093 2.575196 2.665157 2.652332 2.540686 2.765291 2.537024 2.920086 2.892373 2.734971 3.155911 3.155988 5.374791 57.409125 57.402846 57.405727 57.397279 57.405243 57.385388 57.391180 57.395612 57.381191 80.073570 105.841878 4.775979296232D+02 PT785.600S Sat May 6 18:04:51 2017 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 N C C C C C C C C C H H H H H H H H H H H H H -0.252980 -0.273541 -0.402249 -0.312828 0.363887 -0.365242 -0.385322 -0.639803 -0.235760 -0.198442 -0.256656 0.199190 0.228305 0.233023 0.195310 0.249206 0.251849 0.251528 0.230766 0.230937 0.195877 0.229218 0.232482 0.231244 0.00000 -9.91425 -9.90507 -9.90379 -9.90250 -9.89859 -9.89721 -0.96295 -0.82329 -0.76869 -0.69572 -0.67301 -0.65256 -0.59991 -0.56131 -0.54012 -0.52583 -0.48020 -0.44609 -0.43391 -0.42100 -0.40637 -0.39124 -0.38541 -0.37779 -0.37043 -0.34483 -0.33447 -0.32762 -0.31770 -0.31471 -0.30584 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1.04825 0.33303 -0.31188 1.02756 -0.17246 -0.05507 0.26237 0.13829 -0.38438 -0.80830 -1.53990 0.48688 1.74937 2.50836 0.76178 1.44596 -1.50349 -1.76403 1.54934 -0.30731 -0.06894 -0.03138 0.14056 0.02171 -0.00286 0.00438 -0.00927 -0.01045 -0.05039 -0.00148 -0.02802 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.13232 0.85937 0.94331 0.90831 0.96729 1.15318 1.31130 0.17313 0.35922 0.46811 1.15933 0.83112 0.83222 0.73602 0.89948 1.04493 1.10345 0.09807 0.30000 0.30368 1.17433 0.81421 0.73195 0.63270 0.81747 0.86265 0.95273 0.03304 0.11570 0.25524 1.17443 0.81411 0.74823 0.61765 0.78580 0.82914 0.96621 0.04521 0.11462 0.18885 1.17448 0.81406 0.77886 0.29035 0.77605 0.94549 0.80566 -0.06707 -0.08198 0.19938 1.17432 0.81419 0.74770 0.52015 0.92925 0.90597 0.80158 0.05709 0.11387 0.28711 1.17435 0.81413 0.75000 0.54474 0.91075 0.93075 0.78474 0.04058 0.17756 0.25045 1.17429 0.81445 0.73385 0.68026 0.81674 0.92095 0.93587 0.10957 0.20463 0.23057 1.17443 0.81412 0.75479 0.53280 0.90954 0.93841 0.75150 -0.01416 0.11644 0.24556 1.17443 0.81417 0.75735 0.51244 0.92201 0.92718 0.75050 0.04695 0.04267 0.24922 1.17439 0.81421 0.75232 0.52599 0.93259 0.90426 0.77506 0.14355 -0.01956 0.25529 0.51125 0.28315 0.51379 0.26356 0.51268 0.25847 0.51444 0.29284 0.50653 0.23864 0.51665 0.23531 0.51206 0.23965 0.51282 0.26431 0.51285 0.25776 0.51105 0.29447 0.51628 0.26167 0.51613 0.25798 0.51587 0.25749 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 N C C C C C C C C C H H H H H H H H H H H H H -0.275542 -0.308295 -0.390030 -0.284232 0.364727 -0.351228 -0.378068 -0.621183 -0.223430 -0.196921 -0.258106 0.205604 0.222652 0.228853 0.192722 0.254833 0.248042 0.248290 0.222870 0.229392 0.194477 0.222044 0.225889 0.226641 0.00000 5.40354477e-01 2.68918185e-01 3.33413784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3734 0.6835 0.8475 1.7526 -55.2107 -63.3692 -69.5170 -0.4484 3.2778 1.8537 7.4883 -0.6702 -6.8181 -0.4484 3.2778 1.8537 -12.6036 0.5365 11.3624 -22.1293 -6.1133 13.7432 6.2815 -0.4212 5.4629 7.8742 -3239.3045 -360.5295 -99.5242 12.9865 43.3930 8.0516 1.0917 2.3039 2.4601 -639.0937 -646.0231 -87.4500 28.0634 11.8968 2.8527 0 -480.0629351 6.046E-9 3.162E-5 5.5673508,-0.4982849,-5.0690659,-0.3333833,2.4369362,1.3781655 C01 [X(C9H13N1O1)] 0.5403545 0.2689182 0.3334138 @ 0.000050363 -0.000119487 -0.000023728 0.000003073 0.000066481 -0.000031036 -0.000061557 -0.000083348 0.000004526 0.000037602 0.000098366 0.000017423 -0.000092350 0.000083551 0.000042089 0.000018286 0.000009682 -0.000004999 -0.000003231 -0.000012833 -0.000007930 0.000044170 -0.000038207 0.000009376 -0.000000489 0.000002908 -0.000013693 0.000004929 0.000006376 -0.000004179 0.000024217 -0.000002121 0.000016088 0.000016358 0.000019973 -0.000010405 -0.000013740 0.000004308 0.000003539 0.000012246 -0.000007787 -0.000013191 -0.000022943 -0.000025143 -0.000006354 0.000006783 -0.000020274 0.000016069 -0.000000461 -0.000007757 -0.000000726 0.000005978 0.000007504 0.000007445 -0.000003459 -0.000003505 -0.000013560 -0.000015486 -0.000006059 0.000008671 -0.000006994 0.000008685 -0.000003898 -0.000001788 -0.000001645 0.000000313 -0.000001832 0.000012046 0.000005821 0.000000328 0.000008289 0.000002341 138.1024 AuxInfo=1/0/N:8,11,9,10,6,7,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s1;s5;s5;s2;s6;s7;s9s10;s3;s3;s4;s4;s2;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000037732 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:8,11,9,10,6,7,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s1;s5;s5;s2;s6;s7;s9s10;s3;s3;s4;s4;s2;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-376.inp" -scrdir="/scratch/" chk=000037732-Freq.chk nprocshared=8 mem=31GB #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 000037732 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 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| 0.000119 0.000031 0.010245 0.002753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.171763e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 564.8756800626 136 316 136 41 41 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 0 138.1024 AuxInfo=1/0/N:8,11,9,10,6,7,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s1;s5;s5;s2;s6;s7;s9s10;s3;s3;s4;s4;s2;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716971 0.000000 2.410782 1.476163 0.000000 1.471452 2.453191 1.532581 0.000000 1.404240 4.901805 3.732720 2.462132 0.000000 2.495665 5.256862 4.396648 2.892436 1.417855 0.000000 2.385319 6.095737 4.785104 3.734854 1.417915 2.459229 0.000000 4.892568 1.474795 2.488696 3.798885 6.179948 6.659125 7.266935 0.000000 3.761371 6.663203 5.803099 4.306478 2.443728 1.414949 2.823666 8.071005 0.000000 3.687824 7.334734 6.097053 4.905522 2.444728 2.831785 1.408448 8.571548 2.441077 0.000000 4.233999 7.588359 6.535297 5.145577 2.832760 2.459226 2.454032 8.934980 1.411808 1.417373 0.000000 2.576955 2.185581 1.116619 2.172029 3.929105 4.784370 4.781481 2.907136 6.142332 6.136509 6.726047 0.000000 2.679376 2.105035 1.105718 2.160471 4.003008 4.797905 4.899861 2.650072 6.162061 6.237524 6.785287 1.785242 0.000000 2.131809 2.730127 2.177325 1.107224 2.766407 2.852547 4.087014 4.031389 4.204669 5.114850 5.172961 3.091813 2.469094 0.000000 2.122326 2.701622 2.190274 1.111729 2.758067 2.847047 4.077428 4.146895 4.198451 5.105308 5.164639 2.575078 3.093097 1.803532 0.000000 4.027162 1.028422 2.089311 2.714880 5.093675 5.301699 6.335602 2.090108 6.671195 7.509801 7.664246 2.510410 2.980928 3.115719 2.525186 0.000000 2.785222 4.686071 4.106683 2.584699 2.193916 1.094118 3.457325 6.129106 2.174497 3.925810 3.444226 4.651414 4.617244 2.351678 2.352885 4.648121 0.000000 2.563218 6.189381 4.769595 4.031744 2.167105 3.440381 1.094544 7.205812 3.917967 2.190268 3.455149 4.598122 4.757083 4.517332 4.507792 6.511356 4.349980 0.000000 5.792318 2.117498 3.427486 4.561910 7.008834 7.327750 8.176844 1.104377 8.721592 9.436912 9.688431 3.879183 3.676679 4.679132 4.746027 2.384009 6.671649 8.193681 0.000000 5.040098 2.117503 2.776940 4.070794 6.326923 6.868692 7.345438 1.105630 8.262781 8.656002 9.071090 3.339395 2.479936 4.121160 4.657710 2.983697 6.398133 7.232204 1.782263 0.000000 5.164020 2.188684 2.814629 4.272051 6.519145 7.156297 7.481713 1.117372 8.567931 8.835164 9.326490 2.795817 2.997412 4.732064 4.578922 2.594338 6.733959 7.287817 1.798382 1.793020 0.000000 4.658126 7.171462 6.488261 4.957908 3.433770 2.170899 3.919766 8.610165 1.096112 3.437075 2.177353 6.909454 6.901256 4.722879 4.718821 7.100732 2.488678 5.014011 9.156112 8.833847 9.186069 0.000000 4.552368 8.256663 6.951985 5.865951 3.435050 3.927620 2.167724 9.432627 3.436576 1.095849 2.183161 6.900460 7.021277 6.116591 6.106720 8.461667 5.021657 2.519679 10.342633 9.481057 9.626583 4.346687 0.000000 5.328713 8.651807 7.624586 6.218402 3.927771 3.450877 3.445996 10.011509 2.180672 2.185645 1.095011 7.814164 7.870397 6.200351 6.192252 8.701580 4.345921 4.363472 10.745219 10.144828 10.415345 2.512982 2.519912 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:8,11,9,10,6,7,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s1;s5;s5;s2;s6;s7;s9s10;s3;s3;s4;s4;s2;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 4.2061543 0.3876822 0.3582502 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= 4278 NPrTT= 21591 LenC2= 3930 LenP2D= 13491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.86D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.879780186881 -479.936524614100 -0.056744427219 -480.046260448866 -0.109735834766 -480.053158590165 -0.006898141299 -480.062209984403 -0.009051394238 -480.062908494858 -0.000698510454 -480.062913934962 -0.000005440104 -480.062920548613 -0.000006613651 -480.062932877006 -0.000012328393 -480.062932934897 -0.000000057890 -480.062932970781 -0.000000035885 -480.062933001426 -0.000000030645 -480.062933004955 -0.000000003529 -480.062933005019 -0.000000000064 -480.062933005033 -0.000000000015 -480.062933005 15 4.775979449785e+02 -2.247309763098e+03 7.247732050517e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760412. IVT= 76218 IEndB= 76218 NGot= 4160749568 MDV= 4117274765 LenX= 4117274765 LenY= 4117255828 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= 9316 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691319. 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= 9316 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= 5.19D-15 1.33D-09 XBig12= 2.33D+02 9.94D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 7.67D+01 1.91D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 2.90D-01 9.17D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 5.07D-05 8.01D-04. 37 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 6.93D-09 9.16D-06. 3 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 5.35D-13 1.19D-07. 2 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 1.90D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.502 0.178 104.215 0.152 -0.296 59.629 243.086 3.591 207.543 0.722 -0.244 91.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT486.800S Sat May 6 18:06:13 2017 -18.78645 -13.98583 -9.96020 -9.95029 -9.92328 -9.91425 -9.90507 -9.90379 -9.90250 -9.89859 -9.89721 -0.96295 -0.82329 -0.76869 -0.69572 -0.67301 -0.65256 -0.59991 -0.56131 -0.54012 -0.52583 -0.48020 -0.44609 -0.43391 -0.42100 -0.40637 -0.39124 -0.38541 -0.37779 -0.37043 -0.34483 -0.33447 -0.32762 -0.31770 -0.31471 -0.30584 -0.27514 -0.27050 -0.22304 -0.18961 -0.17056 -0.03433 -0.02178 0.04262 0.07213 0.09096 0.10499 0.10727 0.11950 0.12420 0.13612 0.14148 0.14568 0.14929 0.16107 0.16309 0.17697 0.18138 0.19117 0.19865 0.22024 0.22321 0.22956 0.23873 0.25867 0.25983 0.26797 0.27845 0.28961 0.30069 0.31668 0.32578 0.33441 0.33991 0.35018 0.36775 0.37177 0.37387 0.37849 0.39660 0.40613 0.41023 0.42401 0.43805 0.44250 0.45620 0.47325 0.48582 0.49161 0.52457 0.57794 0.60570 0.62025 0.62737 0.63938 0.65966 0.70852 0.72082 0.76229 0.83023 0.84713 0.86463 0.90458 0.91167 0.92533 0.94415 0.96302 0.98944 0.99103 1.02640 1.03807 1.05404 1.06436 1.09898 1.11806 1.13020 1.16153 1.17637 1.18119 1.28322 1.29773 1.31090 1.47293 1.50784 1.79968 22.28145 22.49956 22.53304 22.55407 22.55786 22.62980 22.63484 22.67542 22.77338 31.48262 41.56809 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 N C C C C C C C C C H H H H H H H H H H H H H -0.275543 -0.308296 -0.390027 -0.284241 0.364735 -0.351226 -0.378066 -0.621188 -0.223432 -0.196921 -0.258108 0.205604 0.222651 0.228855 0.192723 0.254833 0.248042 0.248288 0.222871 0.229394 0.194479 0.222042 0.225889 0.226641 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.275543 -0.053462 0.038228 0.137337 0.364735 -0.103185 -0.129778 0.025556 -0.001390 0.028968 -0.031467 0.00000 -5.39115249e-01 2.72948788e-01 -3.32147674e-01 1.55501694e+02 1.77735442e-01 1.04214819e+02 1.51699640e-01 -2.96142908e-01 5.96287062e+01 0.0008 0.0008 0.0011 2.7545 9.5565 14.9223 40.3259 65.2524 84.8596 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 40.1505 65.1985 84.8546 101.1877 150.1351 204.6514 231.7499 246.0563 281.8526 386.8142 413.0906 489.1257 503.6668 573.0605 610.8323 668.7795 692.3674 758.9707 789.2339 819.0929 838.5237 890.1271 959.8839 961.2250 978.0739 981.7255 989.0417 1023.2686 1043.7522 1082.7063 1085.4634 1121.1079 1152.2712 1166.8328 1169.6945 1179.2149 1222.1125 1223.8048 1274.4668 1314.3909 1324.1276 1381.4353 1395.2957 1438.0292 1443.9337 1452.8494 1468.6376 1472.8325 1483.8167 1490.2497 1498.1361 1591.6730 1612.7086 2880.0546 2896.8062 2946.9168 3017.7933 3022.1531 3045.4874 3078.1626 3126.6052 3135.1898 3153.7056 3161.9001 3171.5544 3450.3192 4.0015 2.4247 2.9060 2.6535 2.2307 1.9692 4.7471 1.7054 4.1040 3.1499 2.9367 4.2353 2.8503 6.1287 6.4304 1.3215 2.0345 1.6599 5.6872 1.2198 1.1531 1.4542 2.6331 1.3952 4.7675 1.2975 5.4031 2.0428 1.5201 1.5672 1.9267 1.5928 1.4653 1.0835 3.0687 1.1618 3.2717 1.5608 1.1173 1.3321 1.2866 2.6218 2.2354 1.1505 2.3747 1.2113 1.0718 1.4247 1.4165 1.1141 1.0693 6.4529 6.2447 1.0562 1.0698 1.0605 1.0763 1.0934 1.0981 1.0997 1.0846 1.0889 1.0923 1.0956 1.1006 1.0744 0.0038 0.0061 0.0123 0.0160 0.0296 0.0486 0.1502 0.0608 0.1921 0.2777 0.2953 0.5970 0.4260 1.1858 1.4136 0.3482 0.5746 0.5633 2.0872 0.4822 0.4777 0.6789 1.4294 0.7595 2.6871 0.7368 3.1140 1.2602 0.9757 1.0824 1.3375 1.1795 1.1463 0.8692 2.4738 0.9519 2.8790 1.3773 1.0693 1.3560 1.3291 2.9479 2.5641 1.4018 2.9171 1.5065 1.3620 1.8208 1.8375 1.4577 1.4141 9.6320 9.5691 5.1619 5.2890 5.4265 5.7749 5.8838 6.0005 6.1394 6.2471 6.3065 6.4011 6.4533 6.5229 7.5359 0.9058 1.5330 1.1731 2.1982 6.5495 0.9238 0.3092 3.6852 0.2648 9.7280 0.0456 3.2654 12.4311 18.3690 0.6820 120.1933 35.6018 91.9934 13.5270 0.1061 0.7990 8.5105 25.2628 1.5929 11.0122 0.6682 23.2626 22.0895 39.2658 12.9430 0.6754 1.8299 19.4347 4.9253 39.1393 35.7337 211.6710 23.8127 2.0243 0.8245 1.9949 4.6198 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