Gaussian 09 GINC-KIMIK2110 CBGUSER 000111025 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:11,14,15,10,12,13,7,6,8,9,5,3,4,1,2/E:(2,3)(5,6)(9,10)(12,13)(14,15)/CRV:1.3,4.3,9.3,10.3,12.1,13.1/rA:31OOO1O1CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s6;s10;s1;s2;s12;s13;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11984.inp" -scrdir="/scratch/" chk=000111025.chk nprocshared=8 mem=21GB #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 000111025 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 12 9 13 8 9 6 7 8 9 7 10 16 17 18 11 19 20 21 14 22 23 15 24 25 26 27 28 29 30 31 1.361 1.4312 1.3611 1.4312 1.2228 1.2227 1.4999 1.4999 1.4853 1.483 1.5006 1.4548 1.0864 1.0853 1.0843 1.3384 1.088 1.0846 1.0844 1.5139 1.0958 1.0957 1.5138 1.0957 1.0958 1.0949 1.0935 1.0951 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 9 6 6 7 7 8 5 5 7 7 10 5 5 6 6 17 1 1 3 2 2 4 6 6 11 10 10 20 1 1 1 14 14 22 2 2 2 15 15 24 12 12 12 26 26 27 13 13 13 29 29 30 1 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 8 9 8 9 9 10 16 10 16 16 17 18 17 18 18 3 5 5 4 5 5 11 19 19 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.3986 115.401 118.8473 116.4661 116.4373 116.707 116.4514 120.8441 118.5818 118.4871 115.41 113.3368 118.5327 119.7296 117.4499 118.9025 112.7371 126.9582 111.4643 121.5774 126.9548 111.4644 121.5808 125.9442 117.1087 116.9396 121.1953 120.6055 118.1991 109.0045 109.4385 109.4651 109.7502 109.7652 109.403 109.0133 109.4588 109.4448 109.7665 109.7509 109.392 110.5922 110.9634 110.5819 108.8605 106.8709 108.8586 110.9643 110.5985 110.5954 108.8483 108.8538 106.8664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 12 12 8 8 8 13 13 9 9 9 8 8 9 9 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 10 10 16 16 5 5 7 7 16 16 6 6 19 19 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 12 12 12 9 9 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 5 14 22 23 4 5 15 24 25 10 16 10 16 17 18 17 18 1 3 1 3 1 3 2 4 2 4 2 4 17 18 17 18 11 19 11 19 11 19 20 21 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 0.0033 179.9847 179.9976 -59.9659 59.9268 0.0013 179.9773 -179.9982 -59.9242 59.9552 1.6419 149.9363 -145.7428 2.5516 -143.4405 1.3559 0.3653 145.1618 -87.3691 92.6134 -156.0805 23.902 60.0202 -119.9972 -151.806 28.1714 -83.7825 96.195 60.0182 -120.0043 140.1329 -1.5224 0.9529 -140.7024 87.8601 -93.1684 158.054 -22.9745 -61.9659 117.0055 -0.6197 179.5427 -179.5927 0.5696 -59.1105 179.9751 59.07 -178.9544 60.1312 -60.7739 60.7749 -60.1395 178.9553 -179.9818 -59.0779 59.1095 60.1342 -178.9619 -60.7745 -60.1243 60.7796 178.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6938 LenP2D= 22864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.33D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00502 0.00580 0.00583 0.01009 0.01269 0.01279 0.02006 0.02098 0.02158 0.02221 0.02385 0.02728 0.02904 0.02943 0.03288 0.03576 0.04090 0.04401 0.04892 0.05453 0.05518 0.05552 0.05559 0.05694 0.05711 0.05812 0.05816 0.09991 0.10368 0.11212 0.11331 0.12811 0.13561 0.13567 0.15645 0.15969 0.16000 0.16000 0.16001 0.16003 0.16009 0.16034 0.16126 0.16511 0.16892 0.20561 0.21339 0.21926 0.22148 0.23864 0.24331 0.25008 0.25051 0.25259 0.25776 0.26810 0.28388 0.30949 0.30974 0.33504 0.33971 0.34119 0.34157 0.34158 0.34167 0.34232 0.34235 0.34245 0.34281 0.34406 0.34526 0.34645 0.35142 0.35322 0.35376 0.35455 0.35478 0.35945 0.37839 0.39434 0.40829 0.51617 0.52778 0.58148 0.90633 0.94213 RFO step: Lambda=-3.85972469D-07. 1 2 3 0.00186638 0.00000126 0.00000000 0.00000093 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.62153 2.82634 2.62260 2.82954 2.37429 2.37421 2.99549 2.91826 2.83918 2.83731 2.87865 2.80804 2.07088 2.06514 2.06688 2.56625 2.07839 2.07295 2.06938 2.88119 2.08833 2.08810 2.88097 2.08826 2.08774 2.08518 2.08871 2.08487 2.08870 2.08513 2.08496 2.02384 2.02341 2.03151 2.00582 2.04124 2.01077 2.09545 2.10123 1.94337 2.11515 2.02196 2.02824 2.03554 2.00355 2.05823 2.06253 2.02639 2.15280 1.94431 2.18316 2.15310 1.95465 2.17283 2.15737 2.03489 2.09065 2.12479 2.11899 2.03939 1.86116 1.88899 1.88841 1.96693 1.96708 1.88829 1.86060 1.88935 1.88763 1.96741 1.96726 1.88857 1.93423 1.91659 1.93596 1.89251 1.89153 1.89189 1.91620 1.93420 1.93674 1.89209 1.89156 1.89190 0.07362 3.13693 3.10423 -1.05847 0.98388 0.05552 3.12263 3.11141 -1.05084 0.99162 0.06719 2.53097 -2.51450 -0.05072 -2.53206 -0.07645 0.07497 2.53058 -1.78119 1.28048 -2.93298 0.12869 0.77025 -2.45126 3.00474 -0.21233 -2.14414 0.92198 0.44510 -2.77197 2.50670 -0.07790 -0.11318 -2.69778 2.43671 -0.72983 -2.61411 0.50254 0.00401 3.12066 -0.01943 3.11648 -3.13532 0.00059 -1.05413 3.13859 1.04780 -3.12433 1.06839 -1.02240 1.01546 -1.07501 3.11738 -3.14083 -1.05116 1.05173 1.07180 -3.12171 -1.01881 -1.07248 1.01719 3.12009 0.00003 0.00005 0.00011 0.00001 -0.00003 0.00004 -0.00009 0.00006 0.00017 0.00009 0.00007 0.00003 0.00004 0.00001 0.00002 0.00004 0.00003 0.00000 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00006 0.00004 0.00001 0.00003 0.00000 -0.00006 0.00003 0.00001 0.00004 -0.00001 -0.00002 -0.00004 0.00000 0.00004 -0.00002 0.00009 -0.00006 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00003 -0.00003 0.00001 -0.00005 0.00003 -0.00003 -0.00003 0.00003 -0.00001 0.00005 -0.00003 0.00003 -0.00005 -0.00007 0.00003 0.00001 -0.00002 -0.00003 0.00004 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00011 0.00004 0.00009 -0.00009 -0.00010 -0.00016 0.00031 0.00013 0.00009 -0.00011 -0.00016 0.00005 0.00000 0.00004 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00020 -0.00011 -0.00045 -0.00036 0.00069 0.00031 -0.00017 0.00021 -0.00012 -0.00020 0.00031 -0.00035 0.00027 -0.00002 -0.00010 -0.00007 0.00011 -0.00014 -0.00016 0.00041 -0.00020 0.00007 0.00007 -0.00015 0.00007 -0.00011 0.00004 -0.00004 0.00003 -0.00001 -0.00004 -0.00007 0.00013 -0.00001 0.00004 0.00002 -0.00006 -0.00010 0.00011 0.00000 0.00003 -0.00003 0.00004 -0.00007 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00032 -0.00093 0.00004 -0.00002 0.00014 -0.00099 -0.00016 0.00017 0.00011 0.00027 0.00067 0.00049 -0.00020 -0.00038 0.00011 -0.00013 0.00013 -0.00011 0.00014 -0.00113 0.00042 -0.00085 0.00076 -0.00051 -0.00005 0.00080 -0.00026 0.00059 -0.00063 0.00022 -0.00060 -0.00084 -0.00030 -0.00054 -0.00110 -0.00116 -0.00067 -0.00072 -0.00094 -0.00100 -0.00017 -0.00017 -0.00011 -0.00011 -0.00002 -0.00009 -0.00012 -0.00001 -0.00008 -0.00011 -0.00009 -0.00016 -0.00019 -0.00016 -0.00010 -0.00020 -0.00017 -0.00011 -0.00021 -0.00019 -0.00013 -0.00023 0.00009 0.00013 0.00020 0.00003 -0.00002 0.00007 -0.00058 0.00022 0.00037 0.00008 0.00022 0.00018 0.00007 0.00003 0.00003 0.00006 0.00006 -0.00001 0.00006 0.00007 0.00007 0.00005 0.00009 0.00006 0.00005 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00021 0.00020 0.00005 -0.00016 0.00023 -0.00024 0.00050 0.00034 0.00014 -0.00025 -0.00043 0.00028 -0.00011 0.00025 -0.00028 0.00004 -0.00005 -0.00020 0.00025 0.00020 -0.00014 -0.00004 -0.00008 0.00002 0.00006 0.00006 -0.00011 0.00005 -0.00010 -0.00012 0.00006 0.00010 0.00017 -0.00012 -0.00018 -0.00008 0.00008 0.00018 0.00016 -0.00017 -0.00001 -0.00010 -0.00004 0.00003 0.00011 0.00002 -0.00017 0.00003 0.00001 0.00001 0.00001 0.00011 -0.00058 -0.00054 -0.00029 -0.00029 -0.00046 -0.00053 -0.00025 0.00092 0.00099 0.00078 0.00027 0.00067 0.00033 0.00073 0.00046 0.00076 0.00009 0.00039 -0.00034 -0.00032 -0.00055 -0.00053 -0.00031 -0.00029 0.00044 0.00073 0.00070 0.00099 0.00035 0.00064 -0.00075 -0.00079 0.00050 0.00046 0.00073 0.00048 0.00121 0.00096 0.00001 -0.00025 -0.00012 -0.00017 0.00014 0.00010 -0.00038 -0.00035 -0.00028 -0.00023 -0.00020 -0.00013 -0.00028 -0.00025 -0.00018 -0.00046 -0.00053 -0.00036 -0.00035 -0.00042 -0.00025 -0.00038 -0.00045 -0.00029 0.00010 0.00025 0.00024 0.00012 -0.00011 -0.00003 -0.00074 0.00053 0.00050 0.00017 0.00010 0.00003 0.00013 0.00002 0.00007 0.00006 0.00010 -0.00001 0.00007 0.00007 0.00004 0.00004 0.00008 0.00006 0.00003 0.00001 0.00004 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00025 0.00000 -0.00006 -0.00060 -0.00013 0.00045 0.00081 0.00017 0.00034 -0.00037 -0.00063 0.00059 -0.00046 0.00052 -0.00030 -0.00006 -0.00011 -0.00009 0.00011 0.00004 0.00027 -0.00023 -0.00001 0.00009 -0.00009 0.00013 -0.00022 0.00008 -0.00013 -0.00009 0.00005 0.00006 0.00010 0.00001 -0.00018 -0.00004 0.00010 0.00012 0.00007 -0.00006 -0.00001 -0.00007 -0.00007 0.00007 0.00005 0.00004 -0.00014 0.00003 -0.00001 0.00005 0.00004 0.00005 -0.00025 -0.00147 -0.00025 -0.00031 -0.00032 -0.00152 -0.00041 0.00109 0.00110 0.00105 0.00093 0.00115 0.00013 0.00035 0.00057 0.00063 0.00022 0.00028 -0.00021 -0.00146 -0.00012 -0.00137 0.00046 -0.00079 0.00039 0.00153 0.00044 0.00158 -0.00028 0.00086 -0.00135 -0.00163 0.00019 -0.00009 -0.00037 -0.00068 0.00054 0.00023 -0.00093 -0.00124 -0.00029 -0.00034 0.00003 -0.00002 -0.00040 -0.00044 -0.00040 -0.00024 -0.00028 -0.00023 -0.00037 -0.00041 -0.00037 -0.00062 -0.00063 -0.00056 -0.00051 -0.00053 -0.00046 -0.00057 -0.00058 -0.00051 2.62163 2.82659 2.62284 2.82967 2.37419 2.37419 2.99475 2.91879 2.83968 2.83748 2.87875 2.80807 2.07101 2.06517 2.06695 2.56631 2.07849 2.07294 2.06945 2.88126 2.08837 2.08814 2.88105 2.08832 2.08777 2.08519 2.08875 2.08491 2.08873 2.08516 2.08499 2.02387 2.02316 2.03151 2.00576 2.04063 2.01064 2.09590 2.10205 1.94354 2.11549 2.02159 2.02761 2.03613 2.00309 2.05874 2.06223 2.02633 2.15269 1.94422 2.18327 2.15314 1.95492 2.17259 2.15736 2.03499 2.09057 2.12492 2.11878 2.03947 1.86103 1.88890 1.88846 1.96699 1.96719 1.88830 1.86042 1.88930 1.88773 1.96753 1.96732 1.88851 1.93422 1.91652 1.93589 1.89258 1.89158 1.89192 1.91605 1.93423 1.93673 1.89213 1.89159 1.89195 0.07337 3.13546 3.10398 -1.05878 0.98356 0.05400 3.12222 3.11250 -1.04974 0.99267 0.06813 2.53213 -2.51437 -0.05037 -2.53149 -0.07582 0.07519 2.53086 -1.78140 1.27902 -2.93310 0.12731 0.77071 -2.45206 3.00513 -0.21080 -2.14370 0.92356 0.44482 -2.77111 2.50535 -0.07953 -0.11299 -2.69787 2.43633 -0.73051 -2.61356 0.50278 0.00308 3.11942 -0.01972 3.11615 -3.13529 0.00057 -1.05453 3.13815 1.04740 -3.12457 1.06811 -1.02264 1.01508 -1.07542 3.11702 -3.14145 -1.05180 1.05117 1.07129 -3.12224 -1.01927 -1.07305 1.01661 3.11958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000032 0.006980 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.525686e-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 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 12 9 13 8 9 6 7 8 9 7 10 16 17 18 11 19 20 21 14 22 23 15 24 25 26 27 28 29 30 31 1.3873 1.4956 1.3878 1.4973 1.2564 1.2564 1.5851 1.5443 1.5024 1.5014 1.5233 1.486 1.0959 1.0928 1.0937 1.358 1.0998 1.097 1.0951 1.5247 1.1051 1.105 1.5245 1.1051 1.1048 1.1034 1.1053 1.1033 1.1053 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 9 6 6 7 7 8 5 5 7 7 10 5 5 6 6 17 1 1 3 2 2 4 6 6 11 10 10 20 1 1 1 14 14 22 2 2 2 15 15 24 12 12 12 26 26 27 13 13 13 29 29 30 1 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 8 9 8 9 9 10 16 10 16 16 17 18 17 18 18 3 5 5 4 5 5 11 19 19 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.9573 115.9329 116.397 114.9248 116.9542 115.2085 120.0604 120.3919 111.3469 121.1891 115.85 116.2093 116.6279 114.7951 117.9277 118.174 116.1037 123.3466 111.4006 125.0859 123.3636 111.9933 124.4937 123.6081 116.5909 119.7857 121.7413 121.4093 116.8486 106.6366 108.2312 108.1981 112.6969 112.7057 108.1909 106.6043 108.2515 108.153 112.7245 112.7154 108.2072 110.8232 109.8127 110.9225 108.4327 108.3768 108.3972 109.7899 110.8218 110.9669 108.4085 108.3784 108.3981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 12 12 8 8 8 13 13 9 9 9 8 8 9 9 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 10 10 16 16 5 5 7 7 16 16 6 6 19 19 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 12 12 12 9 9 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 5 14 22 23 4 5 15 24 25 10 16 10 16 17 18 17 18 1 3 1 3 1 3 2 4 2 4 2 4 17 18 17 18 11 19 11 19 11 19 20 21 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 4.2181 179.7326 177.8592 -60.646 56.3722 3.1808 178.9133 178.2709 -60.2087 56.8155 3.8498 145.0141 -144.0703 -2.906 -145.0763 -4.3801 4.2956 144.9918 -102.0549 73.3659 -168.0475 7.3732 44.1322 -140.4471 172.159 -12.1656 -122.85 52.8254 25.5024 -158.8222 143.6234 -4.4633 -6.4849 -154.5717 139.6129 -41.816 -149.7773 28.7937 0.2299 178.8009 -1.1132 178.5614 -179.6409 0.0337 -60.397 179.8282 60.0346 -179.0109 61.2143 -58.5793 58.1813 -61.5935 178.613 -179.9564 -60.2272 60.26 61.4098 -178.861 -58.3738 -61.4484 58.2809 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:11,14,15,10,12,13,7,6,8,9,5,3,4,1,2/E:(2,3)(5,6)(9,10)(12,13)(14,15)/CRV:1.3,4.3,9.3,10.3,12.1,13.1/rA:31OOO1O1CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s6;s10;s1;s2;s12;s13;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.482053 0.000000 2.312715 3.554707 0.000000 3.555390 2.312711 4.534998 0.000000 2.353254 2.351413 2.367106 2.365077 0.000000 3.241200 3.664096 3.324796 2.866405 1.499932 0.000000 3.680548 3.175233 2.851945 3.317714 1.499906 1.500575 0.000000 1.361019 2.944995 1.222758 3.463311 1.485269 2.570125 2.537602 0.000000 2.945617 1.361097 3.463203 1.222713 1.483009 2.536102 2.539375 2.523419 0.000000 3.422351 4.905487 3.533122 4.102931 2.569817 1.454840 2.539841 2.963120 3.809608 0.000000 3.525242 5.664056 4.278105 4.547609 3.432988 2.488748 3.782033 3.572321 4.482021 1.338409 0.000000 1.431189 4.579672 2.728374 4.931279 3.674021 4.529881 4.863615 2.360427 4.288844 4.428590 4.353293 0.000000 4.579399 1.431210 4.930433 2.728425 3.672014 4.849844 4.464501 4.288056 2.360540 6.152189 6.813709 5.603496 0.000000 2.398211 5.473996 4.217114 5.447375 4.739846 5.466370 6.061166 3.656509 5.093318 5.303146 4.882477 1.513925 6.258869 0.000000 5.473481 2.398258 5.446350 4.217070 4.738158 6.039331 5.385622 5.092366 3.656598 7.300523 8.040213 6.258615 1.513802 6.984518 0.000000 3.986456 3.954578 4.351305 2.592970 2.233620 1.086351 2.197921 3.498270 2.706964 2.132809 2.878610 5.347257 4.910088 6.108834 6.229485 0.000000 4.558947 3.178611 3.748221 3.365353 2.232219 2.220619 1.085325 3.448959 2.710390 3.422726 4.651784 5.794608 4.262059 6.955900 5.143061 2.467145 0.000000 4.000488 3.895175 2.580763 4.347154 2.244632 2.236100 1.084276 2.726806 3.464311 2.738580 4.031161 4.954653 5.251247 6.287845 5.981425 3.083739 1.806448 0.000000 4.086203 5.500997 3.618896 5.003639 3.182866 2.177807 2.726677 3.410153 4.555845 1.087994 2.072322 4.912066 6.825448 5.931844 7.851822 2.911901 3.599684 2.509036 0.000000 3.381963 5.514905 4.673455 4.097770 3.531247 2.765517 4.194058 3.745666 4.266255 2.114575 1.084589 4.281727 6.509045 4.532438 7.820103 2.908375 4.981011 4.657846 3.054195 0.000000 4.225952 6.655425 4.841208 5.626377 4.389754 3.462510 4.626540 4.318535 5.521715 2.108323 1.084375 4.780523 7.842990 5.235301 9.025870 3.884870 5.530598 4.682592 2.383707 1.861102 0.000000 2.071900 5.296408 2.703381 5.603102 4.010282 4.625161 4.959034 2.640098 4.920841 4.212962 4.100848 1.095751 6.450352 2.147971 7.101754 5.536385 5.979073 4.849240 4.500198 4.255063 4.309930 0.000000 2.072154 4.441324 2.703207 5.276688 4.010674 5.107958 5.151962 2.640174 4.483959 5.189235 5.302113 1.095651 5.394593 2.148086 5.793459 5.956331 6.001902 5.180988 5.591025 5.273158 5.765170 1.788518 0.000000 5.296398 2.072163 5.602858 2.703152 4.008340 4.933606 4.562189 4.920581 2.640207 6.332398 7.044334 6.450533 1.095741 7.101981 2.148063 4.781412 4.131509 5.441428 7.009622 6.732704 8.107976 7.245104 6.344293 0.000000 4.440391 2.072012 5.275328 2.703412 4.008500 5.158662 5.057657 4.482592 2.640232 6.364431 6.823309 5.393935 1.095771 5.793067 2.147888 5.174063 5.000342 5.885631 7.152014 6.364457 7.844624 6.343461 5.239739 1.788488 0.000000 2.655412 5.148006 4.642011 5.108735 4.841157 5.701720 6.274605 3.943602 4.865730 5.784418 5.421708 2.157990 5.708382 1.094945 6.419539 6.222955 7.056423 6.645937 6.523640 4.916130 5.923744 3.062302 2.496515 6.569417 5.099505 0.000000 3.355592 6.383187 4.847832 6.518612 5.707341 6.445757 6.969434 4.499612 6.110583 6.178265 5.722989 2.161556 7.149483 1.093515 7.736659 7.141102 7.892498 7.088141 6.704240 5.446831 5.929502 2.496988 2.497216 8.047900 6.679969 1.780112 0.000000 2.654992 5.889644 4.641834 5.439586 4.840524 5.280597 6.119478 3.943266 5.264343 4.942571 4.275976 2.157952 6.699362 1.095066 7.602587 5.828804 7.036990 6.394650 5.632801 3.824445 4.546362 2.496245 3.062366 7.429191 6.210974 1.758986 1.780189 0.000000 6.382338 3.355690 6.517501 4.847786 5.705560 6.949573 6.367266 6.109493 4.499722 8.244408 8.933717 7.148788 2.161512 7.736086 1.093584 7.031982 6.051353 7.015633 8.844832 8.633066 9.942111 8.047300 6.679889 2.497186 2.496903 7.063272 8.471871 8.348181 0.000000 5.147167 2.655343 5.107132 4.642097 4.839604 6.262584 5.623324 4.864302 3.943684 7.390897 8.067521 5.707831 2.158003 6.419421 1.095000 6.606326 5.570145 6.099583 7.914428 7.865927 8.993291 6.568940 5.099565 3.062454 2.496403 5.860779 7.063807 7.155999 1.780076 0.000000 5.890016 2.655564 5.439527 4.642099 4.839649 6.081815 5.189987 5.264369 3.943821 7.363988 8.252439 6.699951 2.158002 7.603339 1.095051 6.308843 4.819235 5.679647 7.788329 8.162073 9.220352 7.429865 6.212148 2.496569 3.062359 7.156774 8.349455 8.219069 1.780178 1.758968 0.000000 0.7054659 0.4422325 0.3423081 -10.03058 -9.95493 -9.95255 -9.93350 -9.91487 -9.90429 -9.90088 -9.89256 -9.89103 -9.88816 -1.03911 -1.03266 -0.95697 -0.95458 -0.83165 -0.72388 -0.71457 -0.69916 -0.64306 -0.60608 -0.56848 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H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85929 0.94927 0.88276 1.21479 1.05189 1.18734 0.40164 0.18499 0.35878 1.13232 0.85929 0.94963 0.88015 1.02206 1.22628 1.20623 0.15365 0.41087 0.38371 1.13248 0.85917 0.97576 0.84291 1.06497 1.25993 1.07250 0.37497 0.41244 0.20624 1.13248 0.85919 0.97591 0.83932 1.29484 1.03869 1.06477 0.42902 0.35722 0.20826 1.17405 0.81387 0.73796 0.48448 0.90001 0.86024 0.94800 0.03159 -0.06402 -0.00543 1.17413 0.81413 0.73843 0.52452 0.89225 0.88828 0.92179 0.03161 0.14156 0.12797 1.17416 0.81427 0.73442 0.61009 0.93695 0.87853 0.89634 0.26177 0.16956 0.13306 1.17449 0.81376 0.80270 0.23753 0.77360 0.86460 0.85330 0.16018 0.08485 0.07890 1.17449 0.81379 0.80467 0.20527 0.86756 0.75824 0.86859 0.07017 0.17148 0.08862 1.17441 0.81403 0.76264 0.44136 0.90690 0.78598 0.92071 -0.00013 0.20110 0.08728 1.17443 0.81423 0.75670 0.57914 0.94169 0.77155 0.91354 0.19028 0.24380 0.18644 1.17432 0.81423 0.74918 0.57766 0.93568 0.75737 0.93110 0.15593 0.04040 0.09026 1.17432 0.81423 0.74929 0.57677 0.75155 0.97276 0.89983 0.02206 0.16363 0.10124 1.17418 0.81433 0.72676 0.67400 0.93520 0.91337 0.88995 0.22263 0.18438 0.15026 1.17418 0.81434 0.72676 0.67337 0.90381 0.92633 0.90863 0.16925 0.20988 0.17574 0.51324 0.19313 0.51706 0.23169 0.51236 0.21426 0.52016 0.26023 0.51673 0.25059 0.51834 0.26347 0.51748 0.25630 0.51790 0.25576 0.51802 0.25876 0.51770 0.25509 0.51254 0.25849 0.51193 0.27304 0.51222 0.25580 0.51182 0.27288 0.51234 0.25709 0.51229 0.25640 0.7206 -1.3200 0.2248 1.5205 -74.0501 -80.1317 -99.8727 1.6900 -0.8302 -5.5451 10.6347 4.5531 -15.1879 1.6900 -0.8302 -5.5451 29.6701 -10.7523 1.9009 -5.7436 -7.2493 3.3925 -4.6386 6.2418 -8.5114 -0.1396 -2380.1712 -1458.6390 -608.3215 -10.6370 52.0407 67.0417 15.7109 -5.8565 -11.9636 -682.2171 -539.6375 -349.2359 -14.1628 16.6436 -16.9074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:11,14,15,10,12,13,7,6,8,9,5,3,4,1,2/E:(2,3)(5,6)(9,10)(12,13)(14,15)/CRV:1.3,4.3,9.3,10.3,12.1,13.1/rA:31OOO1O1CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s6;s10;s1;s2;s12;s13;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854357 0.000000 2.327941 3.840502 0.000000 4.019351 2.328596 4.835816 0.000000 2.388054 2.396053 2.450712 2.443231 0.000000 3.436947 3.823508 3.289144 2.920355 1.585146 0.000000 3.791881 3.568642 2.949262 3.084923 1.544277 1.523315 0.000000 1.387255 2.831961 1.256422 3.750822 1.502429 2.624427 2.597200 0.000000 2.927301 1.387822 3.696863 1.256380 1.501438 2.602499 2.571805 2.602216 0.000000 3.687463 4.965369 3.352410 4.303642 2.665340 1.485952 2.621639 3.006846 3.891282 0.000000 4.621240 5.990404 4.613555 5.025125 3.839725 2.507211 3.831973 4.212236 4.847763 1.358001 0.000000 1.495636 4.052334 2.749843 5.494409 3.773058 4.743437 5.031422 2.444936 4.374303 4.678890 5.528995 0.000000 4.130477 1.497329 5.322915 2.750482 3.779627 5.046036 4.831207 4.312712 2.446542 6.270929 7.178031 5.210582 0.000000 2.422238 4.596406 4.238531 6.022737 4.795603 5.722807 6.210353 3.712118 5.049448 5.681857 6.310397 1.524660 5.428352 0.000000 4.590793 2.422988 5.779603 4.238917 4.805697 6.239700 5.912543 4.936523 3.713275 7.346956 8.323621 5.300497 1.524545 5.366508 0.000000 4.063680 4.003368 4.308985 2.463171 2.231203 1.095864 2.230948 3.483804 2.639596 2.201669 2.725624 5.461256 4.977864 6.242208 6.327536 0.000000 4.618498 3.709761 3.907960 2.879774 2.256510 2.252582 1.092828 3.502145 2.702024 3.520056 4.584426 5.925335 4.733109 7.032846 5.902896 2.515470 0.000000 4.060716 4.239873 2.557527 4.135834 2.235567 2.256124 1.093747 2.707668 3.467472 2.827292 4.110024 5.061294 5.590512 6.402916 6.497637 3.155587 1.855368 0.000000 3.590270 5.221375 2.720094 4.994752 2.926071 2.209250 2.841846 2.780695 4.349359 1.099839 2.130190 4.310628 6.638601 5.490265 7.548740 3.151214 3.871879 2.638114 0.000000 5.120802 6.133060 5.409635 4.805425 4.179196 2.774442 4.200312 4.817868 4.897762 2.148224 1.096957 6.166032 7.155514 6.790301 8.412563 2.537187 4.757034 4.697576 3.117678 0.000000 5.200004 6.902337 5.076093 6.089814 4.738466 3.505225 4.720758 4.858772 5.836436 2.143210 1.095069 5.869641 8.134131 6.627196 9.205726 3.817197 5.536345 4.815547 2.475128 1.867495 0.000000 2.119515 4.890659 2.694418 6.065732 4.095626 4.768814 5.153761 2.714671 4.980900 4.368457 5.128106 1.105097 6.151233 2.201382 6.349189 5.579616 6.153380 5.033000 3.830617 5.896690 5.283253 0.000000 2.118998 4.091007 2.687592 5.855165 4.079451 5.249107 5.222894 2.683251 4.646364 5.315990 6.315341 1.104977 5.225300 2.201398 5.083254 6.036020 6.056041 5.126653 4.837097 6.995912 6.681746 1.790149 0.000000 4.948946 2.121223 5.819901 2.695628 4.093624 5.233371 4.836171 4.878738 2.713248 6.592842 7.512330 6.116855 1.105061 6.463837 2.201593 5.068012 4.490289 5.633715 7.015094 7.426333 8.525342 6.999293 6.088946 0.000000 4.287017 2.119744 5.824794 2.687209 4.088551 5.147996 5.243072 4.686412 2.687084 6.313465 7.043858 5.400848 1.104785 5.387278 2.201269 4.906754 5.185236 6.105048 6.809303 6.892098 7.999342 6.323703 5.614003 1.790150 0.000000 2.675190 4.130213 4.657202 5.743839 4.880313 5.984370 6.368954 3.978662 4.815663 6.199415 6.888071 2.176753 4.714000 1.103430 4.482838 6.398733 7.062832 6.671753 6.116234 7.258980 7.337407 3.113988 2.546735 5.793843 4.656344 0.000000 3.395950 5.588432 4.883209 7.113778 5.783356 6.694553 7.137850 4.575830 6.109486 6.527780 7.124684 2.165332 6.386983 1.105300 6.151252 7.272451 7.997071 7.221733 6.215488 7.672878 7.318211 2.551203 2.553681 7.433228 6.383681 1.791789 0.000000 2.673574 4.919861 4.661631 5.953746 4.891249 5.565251 6.310405 3.998780 5.135283 5.407310 5.816987 2.177881 5.718908 1.103267 5.875915 5.966588 7.144028 6.599095 5.355384 6.203699 6.090277 2.550533 3.114659 6.739886 5.486013 1.789510 1.791257 0.000000 5.620675 3.396827 6.881330 4.883530 5.792076 7.158845 6.857492 6.014071 4.576979 8.313533 9.233179 6.308533 2.164935 6.220980 1.105292 7.135272 6.747038 7.496410 8.578914 9.237341 10.140879 7.375017 6.109399 2.552381 2.552344 5.256754 6.966241 6.681886 0.000000 4.130624 2.673992 5.584775 4.656508 4.895067 6.342293 6.177848 4.746227 3.980402 7.277900 8.211547 4.612195 2.176614 4.471598 1.103405 6.507727 6.352779 6.705087 7.414211 8.359472 9.012366 5.702807 4.422439 3.114052 2.547249 3.512563 5.187411 5.026693 1.791490 0.000000 4.814254 2.676400 5.579820 4.663586 4.900621 6.413400 5.838037 4.936709 3.999853 7.522862 8.618215 5.432538 2.178375 5.722269 1.103315 6.632099 5.801343 6.280170 7.604632 8.806823 9.483615 6.443371 5.010517 2.550263 3.114947 4.920907 6.433937 6.371231 1.791078 1.789769 0.000000 0.6429033 0.4554575 0.3213332 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6925 LenP2D= 22640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.75D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.292923706643 -728.212214168627 0.080709538016 -728.525152420546 -0.312938251919 -728.584967885410 -0.059815464864 -728.671206722199 -0.086238836790 -728.675765540253 -0.004558818054 -728.676010165595 -0.000244625341 -728.676079193750 -0.000069028155 -728.676090104613 -0.000010910863 -728.676184397207 -0.000094292594 -728.676184300696 0.000000096511 -728.676184686184 -0.000000385487 -728.676184763090 -0.000000076907 -728.676184784118 -0.000000021027 -728.676184786832 -0.000000002715 -728.676184786878 -0.000000000045 -728.676184786890 -0.000000000013 -728.676184787 17 7.264570622911e+02 -3.800955451186e+03 1.297132957017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83489529e-01 -5.19312682e-01 8.84564264e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006987492 0.008989696 0.017810581 -0.007217309 -0.004006348 -0.018930199 -0.014034016 -0.019419694 -0.041454359 0.018736776 0.011292480 0.044522053 0.010710181 -0.009443064 -0.001357251 -0.004306638 0.023051366 0.008828942 0.009273724 0.020201691 -0.016987980 0.014334075 0.022303455 0.016427328 -0.026070805 -0.004225505 -0.018742962 -0.020403472 0.001652481 -0.010926569 -0.006343358 -0.004676652 0.010077269 -0.013531775 -0.028686005 -0.004379690 0.029348767 -0.007391959 0.011204558 0.002342950 0.004322114 0.008051523 -0.003495799 -0.001369924 -0.008575113 0.006361573 -0.003614465 0.009298584 0.006413832 0.001893332 0.000265787 -0.002691990 -0.005841874 -0.005535753 -0.001688771 0.002683444 -0.008897127 0.001080096 -0.003583452 0.007606452 -0.007817174 -0.000461571 0.000850945 -0.003146646 0.001823995 -0.006957526 0.002899081 -0.001321210 -0.007574267 0.000078588 0.005575596 0.005826425 -0.001926123 -0.000486186 0.007899303 0.005165845 -0.002933301 0.002823209 -0.002613769 -0.005374994 -0.002673384 -0.005244415 0.002001408 0.003129961 0.005250451 -0.000620621 0.003785030 -0.001001478 -0.006290199 -0.001074408 0.002550109 0.003955966 -0.004341362 0.044522053 0.011914985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.707008459019 -728.707119290142 -0.000110831122 -728.707119085162 0.000000204979 -728.707064860438 0.000054224724 -728.707062376265 0.000002484174 -728.707065455810 -0.000003079545 -728.707065431840 0.000000023969 -728.707065469034 -0.000000037194 -728.707065469390 -0.000000000356 -728.707065469549 -0.000000000159 -728.707065469580 -0.000000000031 -728.707065469569 0.000000000012 -728.707065470 12 7.252606164163e+02 -3.759769271338e+03 1.277403206687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807431 -18.804810 -18.761245 -18.760491 -10.034816 -10.033169 -9.959240 -9.957130 -9.950501 -9.933761 -9.920635 -9.912499 -9.898401 -9.896818 -9.896647 -1.013201 -1.005980 -0.932364 -0.929455 -0.816408 -0.715865 -0.704782 -0.697044 -0.636578 -0.594098 -0.567805 -0.558068 -0.535380 -0.512310 -0.496839 -0.477820 -0.453878 -0.438246 -0.434216 -0.409411 -0.407056 -0.396399 -0.388441 -0.374021 -0.373527 -0.362641 -0.355757 -0.354061 -0.353047 -0.346347 -0.324292 -0.320958 -0.314967 -0.309480 -0.303500 -0.298336 -0.274262 -0.260737 -0.251778 -0.241009 -0.223810 -0.219093 -0.056109 -0.053154 -0.026638 0.047798 0.050261 0.079906 0.088838 0.093029 0.097472 0.105311 0.111226 0.116790 0.124772 0.131452 0.135151 0.148516 0.155417 0.158494 0.161348 0.164489 0.176028 0.179453 0.185153 0.187464 0.193990 0.201973 0.205851 0.211221 0.220583 0.232488 0.244765 0.248802 0.252479 0.259981 0.266371 0.274446 0.281934 0.283336 0.285818 0.292653 0.306347 0.315379 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85922 0.95338 0.90267 1.23583 0.99274 1.18336 0.43803 0.16853 0.38662 1.13242 0.85923 0.95405 0.89687 1.03749 1.16371 1.21087 0.23313 0.34372 0.42325 1.13253 0.85915 0.97433 0.86199 1.04143 1.28766 1.04779 0.35271 0.44196 0.25115 1.13252 0.85916 0.97458 0.85765 1.24669 1.09474 1.03705 0.40993 0.33202 0.30793 1.17418 0.81394 0.72669 0.55529 0.87478 0.84810 0.92609 0.05935 -0.04259 0.06245 1.17431 0.81406 0.74132 0.58450 0.87284 0.84559 0.91210 0.03131 0.14760 0.15431 1.17426 0.81424 0.73815 0.62405 0.92648 0.84958 0.89519 0.24316 0.14863 0.13161 1.17460 0.81378 0.80191 0.26906 0.77443 0.85029 0.82037 0.15528 0.04116 0.08779 1.17461 0.81383 0.80504 0.22295 0.86385 0.78232 0.79966 0.05980 0.10489 0.12918 1.17446 0.81414 0.76582 0.43691 0.88549 0.78872 0.91266 -0.00645 0.18440 0.05075 1.17445 0.81427 0.75410 0.60475 0.93345 0.78315 0.89212 0.21044 0.26753 0.16557 1.17444 0.81420 0.75073 0.60383 0.93486 0.71544 0.92438 0.16593 0.03167 0.10704 1.17444 0.81421 0.75116 0.60258 0.71797 0.94489 0.91090 0.05556 0.10543 0.14377 1.17422 0.81436 0.72625 0.68277 0.93225 0.89488 0.89368 0.22456 0.16691 0.16418 1.17422 0.81436 0.72620 0.68292 0.91506 0.88239 0.92356 0.19356 0.15204 0.20861 0.50879 0.19945 0.51088 0.22014 0.50670 0.21247 0.51301 0.25423 0.51224 0.26706 0.51275 0.27065 0.51299 0.25968 0.51274 0.25680 0.51297 0.25868 0.51277 0.25568 0.50868 0.26319 0.50736 0.28173 0.50852 0.25867 0.50722 0.28087 0.50859 0.26235 0.50857 0.25957 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 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.252797 -0.254746 -0.250685 -0.252270 0.001722 -0.277943 -0.545345 0.211331 0.243865 -0.006898 -0.599826 -0.222527 -0.220910 -0.674055 -0.672921 0.291758 0.268984 0.280830 0.232755 0.220698 0.216607 0.227334 0.230462 0.228352 0.231550 0.228129 0.210906 0.232810 0.211914 0.229059 0.231856 0.00000 3.56738958e-01 -8.83835841e-01 2.33106395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9067 -2.2465 0.5925 2.4940 -78.3358 -82.5837 -95.6983 -2.1287 -3.3397 -3.3197 7.2034 2.9556 -10.1590 -2.1287 -3.3397 -3.3197 33.5213 -45.2049 21.8741 -7.3437 -18.1483 12.6494 6.3331 0.0744 -7.9231 -12.2762 -2179.6664 -1905.2495 -558.1536 179.9633 -56.2597 277.9072 -41.7466 -96.2581 -54.1108 -746.8432 -497.8229 -401.9601 -20.0135 -43.5077 43.2245 0 -728.7070655 4.669E-9 6.263E-5 5.35557,2.1974033,-7.5529733,-1.5826642,-2.4829968,-2.4681239 C01 [X(C11H16O4)] 0.356739 -0.8838358 0.2331064 @ -0.000022615 0.000019753 0.000032319 0.000047403 -0.000138505 0.000014014 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0.000010816 -0.000006982 -0.000008836 0.000010892 -0.000003471 0.000000290 -0.000007984 196.11529999999993 AuxInfo=1/0/N:11,14,15,10,12,13,7,6,8,9,5,3,4,1,2/E:(2,3)(5,6)(9,10)(12,13)(14,15)/CRV:1.3,4.3,9.3,10.3,12.1,13.1/rA:31OOO1O1CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s6;s10;s1;s2;s12;s13;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000111025 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:11,14,15,10,12,13,7,6,8,9,5,3,4,1,2/E:(2,3)(5,6)(9,10)(12,13)(14,15)/CRV:1.3,4.3,9.3,10.3,12.1,13.1/rA:31OOO1O1CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s6;s10;s1;s2;s12;s13;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16089.inp" -scrdir="/scratch/" chk=000111025-Freq.chk nprocshared=12 mem=21GB #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 000111025 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000380 0.000085 0.086173 0.022638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.029119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.3984313239 182 424 182 57 57 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 31 31 31 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 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:11,14,15,10,12,13,7,6,8,9,5,3,4,1,2/E:(2,3)(5,6)(9,10)(12,13)(14,15)/CRV:1.3,4.3,9.3,10.3,12.1,13.1/rA:31OOO1O1CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s6;s10;s1;s2;s12;s13;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854356 0.000000 2.327941 3.840502 0.000000 4.019351 2.328595 4.835816 0.000000 2.388053 2.396053 2.450712 2.443230 0.000000 3.436947 3.823507 3.289144 2.920355 1.585146 0.000000 3.791880 3.568642 2.949262 3.084923 1.544277 1.523315 0.000000 1.387254 2.831960 1.256422 3.750821 1.502430 2.624427 2.597200 0.000000 2.927301 1.387822 3.696863 1.256379 1.501438 2.602498 2.571805 2.602216 0.000000 3.687463 4.965369 3.352411 4.303643 2.665341 1.485953 2.621639 3.006846 3.891282 0.000000 4.621240 5.990403 4.613555 5.025125 3.839725 2.507211 3.831973 4.212236 4.847763 1.358000 0.000000 1.495636 4.052334 2.749843 5.494408 3.773057 4.743437 5.031421 2.444936 4.374303 4.678890 5.528995 0.000000 4.130477 1.497329 5.322915 2.750481 3.779626 5.046035 4.831207 4.312712 2.446541 6.270929 7.178031 5.210583 0.000000 2.422239 4.596406 4.238530 6.022736 4.795603 5.722806 6.210353 3.712117 5.049449 5.681857 6.310397 1.524661 5.428352 0.000000 4.590793 2.422988 5.779603 4.238916 4.805696 6.239699 5.912543 4.936522 3.713275 7.346956 8.323621 5.300497 1.524546 5.366508 0.000000 4.063680 4.003367 4.308985 2.463171 2.231203 1.095864 2.230949 3.483804 2.639596 2.201669 2.725623 5.461256 4.977864 6.242208 6.327536 0.000000 4.618498 3.709761 3.907960 2.879774 2.256511 2.252583 1.092828 3.502146 2.702024 3.520057 4.584427 5.925335 4.733109 7.032847 5.902896 2.515471 0.000000 4.060715 4.239873 2.557528 4.135834 2.235567 2.256124 1.093747 2.707668 3.467472 2.827293 4.110024 5.061294 5.590512 6.402916 6.497636 3.155587 1.855368 0.000000 3.590270 5.221374 2.720094 4.994752 2.926071 2.209250 2.841846 2.780696 4.349359 1.099838 2.130189 4.310628 6.638601 5.490265 7.548740 3.151213 3.871880 2.638114 0.000000 5.120802 6.133061 5.409635 4.805426 4.179197 2.774443 4.200313 4.817869 4.897762 2.148224 1.096957 6.166033 7.155514 6.790301 8.412564 2.537187 4.757035 4.697577 3.117678 0.000000 5.200005 6.902337 5.076094 6.089815 4.738467 3.505226 4.720758 4.858773 5.836436 2.143210 1.095069 5.869642 8.134131 6.627197 9.205726 3.817197 5.536346 4.815548 2.475128 1.867494 0.000000 2.119516 4.890659 2.694417 6.065732 4.095626 4.768814 5.153761 2.714670 4.980900 4.368457 5.128106 1.105097 6.151233 2.201382 6.349189 5.579616 6.153381 5.033001 3.830618 5.896691 5.283254 0.000000 2.118998 4.091007 2.687592 5.855165 4.079450 5.249106 5.222893 2.683250 4.646364 5.315989 6.315340 1.104977 5.225300 2.201398 5.083254 6.036019 6.056041 5.126652 4.837097 6.995912 6.681746 1.790149 0.000000 4.948945 2.121222 5.819901 2.695627 4.093624 5.233370 4.836171 4.878737 2.713248 6.592842 7.512329 6.116855 1.105060 6.463836 2.201592 5.068013 4.490289 5.633715 7.015093 7.426333 8.525342 6.999293 6.088946 0.000000 4.287016 2.119744 5.824794 2.687208 4.088551 5.147995 5.243072 4.686412 2.687084 6.313465 7.043857 5.400848 1.104785 5.387278 2.201269 4.906754 5.185237 6.105048 6.809303 6.892098 7.999342 6.323703 5.614003 1.790149 0.000000 2.675191 4.130213 4.657202 5.743839 4.880313 5.984370 6.368954 3.978662 4.815663 6.199415 6.888070 2.176753 4.714000 1.103429 4.482839 6.398733 7.062833 6.671753 6.116234 7.258980 7.337407 3.113988 2.546736 5.793843 4.656345 0.000000 3.395950 5.588432 4.883209 7.113778 5.783356 6.694553 7.137850 4.575830 6.109486 6.527780 7.124684 2.165333 6.386984 1.105300 6.151252 7.272450 7.997071 7.221733 6.215488 7.672878 7.318212 2.551203 2.553681 7.433228 6.383681 1.791789 0.000000 2.673575 4.919861 4.661631 5.953746 4.891249 5.565251 6.310406 3.998780 5.135283 5.407310 5.816987 2.177881 5.718908 1.103267 5.875915 5.966588 7.144029 6.599095 5.355384 6.203699 6.090277 2.550534 3.114659 6.739885 5.486013 1.789510 1.791257 0.000000 5.620674 3.396827 6.881330 4.883529 5.792075 7.158844 6.857492 6.014071 4.576979 8.313533 9.233178 6.308533 2.164935 6.220980 1.105292 7.135272 6.747038 7.496409 8.578913 9.237341 10.140878 7.375017 6.109399 2.552380 2.552344 5.256754 6.966241 6.681885 0.000000 4.130624 2.673993 5.584775 4.656507 4.895067 6.342293 6.177848 4.746227 3.980402 7.277901 8.211547 4.612195 2.176615 4.471598 1.103405 6.507727 6.352780 6.705087 7.414211 8.359473 9.012367 5.702807 4.422439 3.114051 2.547249 3.512563 5.187411 5.026694 1.791490 0.000000 4.814254 2.676400 5.579820 4.663586 4.900620 6.413400 5.838037 4.936709 3.999853 7.522862 8.618214 5.432539 2.178375 5.722269 1.103315 6.632099 5.801343 6.280170 7.604632 8.806824 9.483616 6.443371 5.010518 2.550262 3.114947 4.920908 6.433937 6.371232 1.791078 1.789769 0.000000 C11H16O4 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 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:11,14,15,10,12,13,7,6,8,9,5,3,4,1,2/E:(2,3)(5,6)(9,10)(12,13)(14,15)/CRV:1.3,4.3,9.3,10.3,12.1,13.1/rA:31OOO1O1CCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s6;s10;s1;s2;s12;s13;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6429033 0.4554576 0.3213332 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= 7503 NPrTT= 38038 LenC2= 6925 LenP2D= 22640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.75D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.339378330151 -728.174887827551 0.164490502601 -728.531536085609 -0.356648258058 -728.626717121004 -0.095181035395 -728.698135113033 -0.071417992029 -728.706606753200 -0.008471640167 -728.706913267356 -0.000306514156 -728.707016690961 -0.000103423605 -728.707035780608 -0.000019089647 -728.707079471874 -0.000043691266 -728.707079089465 0.000000382408 -728.707079831539 -0.000000742073 -728.707079880796 -0.000000049257 -728.707079913007 -0.000000032211 -728.707079917647 -0.000000004640 -728.707079917749 -0.000000000101 -728.707079917741 0.000000000008 -728.707079917750 -0.000000000009 -728.707079918 18 7.252605114622e+02 -3.759768987559e+03 1.277402964856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141855247. IVT= 121564 IEndB= 121564 NGot= 2818572288 MDV= 2679781194 LenX= 2679781194 LenY= 2679747629 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742825. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 1.90D+02 6.30D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 7.35D+01 2.47D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 1.71D-01 3.64D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 7.66D-05 8.50D-04. 54 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 6.86D-09 8.26D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 8.05D-13 6.47D-08. 1 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 3.28D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 430 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.802 3.821 127.314 9.116 2.576 114.479 235.635 5.923 203.482 17.422 22.314 225.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1352.200S Wed Aug 9 17:33:51 2017 -18.80745 -18.80484 -18.76125 -18.76050 -10.03482 -10.03318 -9.95924 -9.95713 -9.95049 -9.93375 -9.92063 -9.91250 -9.89840 -9.89682 -9.89665 -1.01321 -1.00599 -0.93237 -0.92946 -0.81640 -0.71587 -0.70478 -0.69704 -0.63658 -0.59410 -0.56780 -0.55807 -0.53538 -0.51231 -0.49684 -0.47782 -0.45388 -0.43825 -0.43422 -0.40941 -0.40706 -0.39640 -0.38845 -0.37402 -0.37354 -0.36264 -0.35576 -0.35406 -0.35305 -0.34635 -0.32429 -0.32096 -0.31497 -0.30948 -0.30350 -0.29834 -0.27426 -0.26075 -0.25179 -0.24102 -0.22381 -0.21910 -0.05611 -0.05316 -0.02665 0.04777 0.05026 0.07988 0.08882 0.09304 0.09747 0.10532 0.11123 0.11679 0.12479 0.13146 0.13516 0.14853 0.15541 0.15849 0.16134 0.16449 0.17602 0.17945 0.18515 0.18746 0.19399 0.20196 0.20585 0.21123 0.22056 0.23247 0.24469 0.24874 0.25245 0.25995 0.26633 0.27442 0.28195 0.28333 0.28578 0.29266 0.30632 0.31538 0.31636 0.33107 0.34492 0.35309 0.35674 0.37141 0.37765 0.38888 0.39571 0.40533 0.41563 0.42096 0.44275 0.45174 0.46419 0.47154 0.48607 0.49834 0.50452 0.51652 0.52692 0.55280 0.57568 0.58880 0.59981 0.64364 0.67701 0.71973 0.72018 0.75676 0.77585 0.80108 0.81676 0.83448 0.85421 0.86943 0.87678 0.90324 0.91079 0.92689 0.93579 0.95228 0.96391 0.97747 1.01400 1.03704 1.04731 1.05721 1.06426 1.07190 1.07754 1.08903 1.10527 1.12391 1.16039 1.17272 1.19377 1.22596 1.24167 1.26266 1.28315 1.28711 1.34222 1.41036 1.67867 1.71410 1.76211 1.80216 22.32570 22.43531 22.48809 22.49377 22.54399 22.56779 22.61243 22.61767 22.63550 22.67049 22.69931 41.50776 41.53226 41.55898 41.57425 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 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.252621 -0.254746 -0.250580 -0.252235 0.002085 -0.277829 -0.545298 0.210821 0.243721 -0.006947 -0.599906 -0.222623 -0.220853 -0.674008 -0.672883 0.291663 0.268943 0.280783 0.232774 0.220742 0.216614 0.227364 0.230492 0.228333 0.231541 0.228126 0.210905 0.232813 0.211902 0.229062 0.231845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.252621 -0.254746 -0.250580 -0.252235 0.002085 0.013834 0.004427 0.210821 0.243721 0.225827 -0.162550 0.235233 0.239022 -0.002164 -0.000075 0.00000 7.43645952e-01 5.74560450e-01 -2.82046869e-01 1.59802032e+02 3.82069862e+00 1.27313797e+02 9.11617335e+00 2.57608166e+00 1.14478661e+02 -7.5509 -6.3214 -0.0007 -0.0006 -0.0005 5.2572 22.5296 24.5131 54.1782 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4938 24.4792 54.1747 58.7769 68.9345 74.1645 94.2069 109.8074 125.4027 158.0675 181.2783 224.3197 242.8731 257.9901 267.8926 286.7514 326.4778 344.7374 358.2546 387.4946 405.1136 465.5354 488.9829 639.9738 688.3816 700.6342 753.7542 782.6816 796.8246 798.3863 799.3419 809.9650 830.7008 864.5415 925.7430 940.4689 962.4924 994.1449 1005.5924 1021.8248 1031.0835 1053.7946 1079.5419 1102.1158 1112.7933 1113.7929 1134.4273 1134.6212 1162.5495 1206.5255 1247.9925 1248.9365 1250.1382 1288.6230 1297.9988 1333.8957 1360.0093 1362.9672 1399.6350 1400.9449 1436.7362 1447.4313 1461.8079 1463.1615 1471.6891 1473.7385 1485.5604 1485.7940 1607.5731 1622.1018 1654.7995 2995.9975 2996.3256 3010.0969 3011.4351 3068.8448 3070.4862 3092.5120 3092.8184 3093.2291 3105.1278 3106.7065 3107.8285 3108.1468 3131.8070 3203.8466 3218.5759 3.8890 2.8873 4.0319 3.4631 3.0641 2.4106 5.4568 2.3091 3.8318 2.7110 2.2232 2.2739 1.3474 1.8795 3.5739 4.0187 2.6369 3.5023 3.4867 3.4066 4.7170 4.8062 4.7062 2.6795 3.3307 7.2067 3.7334 6.1081 1.8607 1.1169 1.6751 2.8570 2.8611 3.2503 1.9513 1.3115 1.3976 2.8261 1.1553 2.2072 2.6520 1.6814 1.3806 2.2471 2.2189 2.2132 1.4650 1.4627 3.6149 2.0908 1.3791 1.1481 1.7163 1.4253 2.2715 1.7700 1.5007 1.5473 1.2764 1.2742 1.1417 1.3431 1.0402 1.0400 1.0594 1.0636 1.0691 1.0679 11.7974 10.5298 4.6511 1.0358 1.0358 1.0581 1.0581 1.1066 1.1065 1.0622 1.0985 1.0986 1.0893 1.0583 1.1027 1.1024 1.0899 1.1145 1.1169 0.0012 0.0010 0.0070 0.0070 0.0086 0.0078 0.0285 0.0164 0.0355 0.0399 0.0430 0.0674 0.0468 0.0737 0.1511 0.1947 0.1656 0.2452 0.2637 0.3014 0.4561 0.6137 0.6630 0.6466 0.9299 2.0843 1.2497 2.2046 0.6961 0.4195 0.6306 1.1043 1.1633 1.4314 0.9853 0.6835 0.7629 1.6457 0.6883 1.3578 1.6612 1.1001 0.9480 1.6082 1.6189 1.6176 1.1108 1.1094 2.8785 1.7932 1.2655 1.0552 1.5804 1.3944 2.2548 1.8555 1.6354 1.6935 1.4732 1.4735 1.3885 1.6579 1.3097 1.3118 1.3519 1.3610 1.3902 1.3890 17.9630 16.3241 7.5041 5.4776 5.4790 5.6485 5.6538 6.1402 6.1466 5.9851 6.1908 6.1931 6.1882 6.0181 6.2750 6.2747 6.2981 6.7401 6.8169 1.4563 0.1823 0.2340 1.4305 0.2005 0.7212 0.5842 2.2206 1.7634 0.0690 4.6509 6.5019 0.3668 5.4803 3.3185 8.8509 4.4394 8.4176 5.1342 6.2149 3.9612 13.4978 5.4673 0.2616 13.1552 6.0485 19.5021 20.4987 3.1414 4.8486 4.2139 15.4205 9.3143 2.1113 7.1654 84.1184 26.7320 4.7960 11.5607 47.4528 55.0324 58.0161 9.9117 137.9132 9.5174 5.4901 4.4316 9.0300 378.2132 82.1379 71.3119 4.0945 142.7796 62.5643 117.4403 32.0909 15.3059 5.5509 11.0773 24.1645 5.3014 15.0401 17.1637 6.8719 5.5904 1.8639 9.3145 16.3380 314.7920 55.8043 17.0195 30.5658 9.9444 21.0310 17.9374 7.1538 6.7638 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