Gaussian 09 GINC-KIMIK2032 CBGUSER 000207814 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:14,15,13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6s7;s5;s2s3;s6;s9;s11s12;s10;s1;s4;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31395.inp" -scrdir="/scratch/" chk=000207814.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207814 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 2 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 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 14 15 15 15 4 15 10 4 5 10 7 16 6 9 8 11 8 17 18 12 19 14 13 20 13 21 22 23 24 25 26 27 28 1.4349 1.4422 1.2142 1.4983 1.4367 1.4365 1.4977 1.1252 1.4205 1.4121 1.4581 1.4072 1.3382 1.0885 1.0916 1.3902 1.0967 1.4994 1.39 1.0902 1.4026 1.0908 1.0872 1.1055 1.0978 1.1027 1.0941 1.0937 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 1 1 1 3 3 7 3 3 6 5 5 8 4 4 8 6 6 7 5 5 12 2 2 3 6 6 13 9 9 13 11 11 12 10 10 10 23 23 24 1 1 1 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 5 10 10 3 7 16 7 16 16 6 9 9 8 11 11 8 17 17 7 18 18 12 19 19 3 14 14 13 20 20 13 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.1439 119.6471 118.0134 122.2448 108.897 112.1798 100.3333 114.5079 109.4155 110.5657 119.3585 121.9209 118.7205 120.3907 119.7402 119.8637 122.7578 114.1903 123.0495 120.7392 117.3075 121.9518 120.438 120.6721 118.8846 120.9866 121.8363 117.1753 120.8664 119.248 119.8855 120.8697 119.4345 119.6957 119.3527 120.5234 120.1239 112.2853 112.6429 109.6898 107.844 107.2138 106.8795 110.3159 110.2729 102.5216 111.1145 111.1554 111.1582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 15 15 15 4 4 4 5 5 5 10 10 10 4 4 10 10 4 4 5 5 1 1 3 3 16 16 3 3 9 9 3 3 6 6 5 5 11 11 5 5 8 8 4 4 17 17 5 5 19 19 2 2 2 3 3 3 6 6 20 20 9 9 21 21 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 15 15 15 4 4 4 4 4 4 5 5 5 5 10 10 10 10 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 3 7 16 26 27 28 1 7 16 1 7 16 6 9 6 9 2 14 2 14 8 17 8 17 8 17 8 11 8 11 12 19 12 19 7 18 7 18 13 20 13 20 6 18 6 18 13 21 13 21 23 24 25 23 24 25 12 22 12 22 11 22 11 22 -71.8163 55.9937 173.3769 61.0003 -62.1097 179.4535 107.5777 -18.9059 -143.6579 -68.9655 164.5509 39.7989 15.0074 -164.8727 -168.6011 11.5189 -176.4976 3.0241 7.0546 -173.4237 -113.8991 65.5564 10.8678 -169.6767 135.0098 -45.5347 -2.0659 178.7831 177.818 -1.333 -179.0134 0.1352 1.1059 -179.7456 -6.403 174.032 172.747 -6.8181 0.7279 -179.4122 -178.4276 1.4323 1.4379 -179.0176 -177.9696 1.5749 -0.2589 179.6675 -179.4225 0.5039 -128.6761 109.3336 -9.5754 51.8065 -70.1838 170.9073 0.1323 -179.8707 -179.7267 0.2703 -0.3726 179.6304 179.7012 -0.2958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6420 LenP2D= 22067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.70D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00600 0.00750 0.00927 0.01069 0.01243 0.01457 0.01571 0.01672 0.01714 0.01813 0.02016 0.02066 0.02091 0.02112 0.02135 0.02143 0.02170 0.02251 0.03819 0.05435 0.06588 0.07236 0.07705 0.08479 0.09956 0.10619 0.14987 0.15719 0.15949 0.15991 0.16000 0.16000 0.16000 0.16000 0.16019 0.16053 0.16236 0.17078 0.18966 0.20314 0.21925 0.22266 0.22721 0.23347 0.24450 0.24847 0.24895 0.25964 0.28459 0.31585 0.31861 0.32311 0.33107 0.33389 0.33728 0.34041 0.34140 0.34173 0.34389 0.34588 0.34641 0.34730 0.34796 0.35069 0.35169 0.36547 0.37460 0.38511 0.39527 0.40967 0.42234 0.43301 0.45335 0.46221 0.47756 0.55697 0.78329 0.87381 RFO step: Lambda=-6.24451506D-07. 1 2 3 0.00135418 0.00000284 0.00000000 0.00000139 0.00000025 0.00000025 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 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 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 D63 D64 2.81666 2.78368 2.38739 2.81474 2.72902 2.69765 2.83920 2.07628 2.71345 2.68643 2.75697 2.68203 2.57206 2.06739 2.07219 2.66688 2.05663 2.88752 2.65717 2.07267 2.67188 2.07035 2.06881 2.08361 2.09094 2.07833 2.09118 2.09076 2.08042 2.00887 2.09331 2.04177 2.14635 1.95227 1.95045 1.75863 1.98119 1.89377 1.91347 2.06543 2.14714 2.07061 2.09448 2.09017 2.09853 2.12361 2.02287 2.13552 2.11190 2.06334 2.10792 2.10062 2.08980 2.09240 2.13877 2.09259 2.05181 2.11667 2.06634 2.10016 2.11547 2.07196 2.09574 2.07272 2.10459 2.10588 1.95913 1.94652 1.86165 1.89518 1.91596 1.88379 1.94052 1.94759 1.83637 1.90957 1.91384 1.91469 -1.14604 1.09717 3.12812 1.12705 -1.01021 -3.08554 1.73702 -0.48982 -2.62162 -1.34280 2.71354 0.58174 0.34239 -2.80128 -2.86482 0.27469 3.12625 -0.02190 0.04847 -3.09968 -1.88701 1.20336 0.34078 -2.85203 2.46161 -0.73121 -0.01803 3.12483 3.12554 -0.01478 -3.13414 -0.02130 0.00537 3.11821 -0.13480 3.01307 3.00552 -0.12980 0.01282 -3.13489 -3.12750 0.00797 -0.04110 3.09405 -3.12814 0.00701 0.00643 3.14156 -3.10637 0.02875 -2.27309 1.87884 -0.17400 0.87487 -1.25638 2.97397 -0.00107 3.14042 -3.13643 0.00506 -0.00864 3.13306 3.13951 -0.00198 0.00021 -0.00008 -0.00014 -0.00008 0.00000 0.00020 0.00001 -0.00001 -0.00002 0.00004 0.00006 0.00004 0.00006 0.00003 0.00001 0.00004 0.00000 -0.00004 0.00005 0.00002 0.00009 0.00001 0.00002 0.00000 0.00006 0.00000 0.00008 0.00005 0.00004 -0.00013 0.00006 -0.00007 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00021 -0.00020 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00004 0.00004 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 0.00001 -0.00003 0.00008 0.00012 0.00028 0.00002 -0.00013 0.00004 0.00008 0.00003 0.00006 0.00003 0.00003 0.00002 0.00006 -0.00004 0.00002 0.00004 0.00003 0.00009 0.00001 0.00004 0.00001 0.00004 0.00000 0.00007 0.00003 0.00002 0.00005 -0.00010 0.00009 0.00000 0.00000 0.00008 0.00001 0.00004 -0.00004 -0.00011 0.00003 0.00001 -0.00005 0.00002 0.00004 -0.00006 0.00004 -0.00006 0.00002 -0.00004 -0.00003 0.00007 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00007 0.00019 0.00003 -0.00013 0.00007 -0.00009 0.00001 0.00016 0.00000 -0.00005 -0.00004 -0.00008 -0.00008 0.00004 -0.00004 0.00019 0.00014 0.00015 0.00012 -0.00002 0.00011 0.00032 0.00018 0.00031 0.00009 0.00000 -0.00011 -0.00021 -0.00024 -0.00003 -0.00003 0.00018 -0.00017 -0.00023 -0.00007 -0.00013 -0.00016 -0.00023 -0.00007 0.00001 0.00002 0.00011 0.00003 0.00003 -0.00007 -0.00007 -0.00005 0.00019 -0.00014 0.00010 -0.00005 -0.00007 0.00004 0.00001 0.00013 -0.00012 0.00020 -0.00005 -0.00004 0.00000 -0.00004 0.00000 -0.00070 -0.00063 -0.00064 -0.00091 -0.00083 -0.00084 -0.00006 -0.00002 -0.00003 0.00001 0.00010 0.00006 0.00006 0.00003 0.00082 -0.00024 -0.00019 -0.00039 -0.00001 0.00045 -0.00002 -0.00004 -0.00012 0.00004 0.00017 0.00010 0.00014 0.00009 0.00002 0.00008 0.00002 -0.00016 0.00011 0.00006 0.00026 0.00003 0.00007 0.00001 0.00017 -0.00001 0.00025 0.00015 0.00013 -0.00053 0.00023 0.00006 -0.00018 -0.00022 -0.00002 0.00012 -0.00006 -0.00004 0.00026 0.00000 -0.00015 0.00015 0.00003 -0.00002 -0.00001 0.00008 -0.00023 0.00012 -0.00016 -0.00004 0.00020 -0.00008 0.00007 0.00001 -0.00024 0.00101 -0.00076 -0.00001 -0.00004 0.00005 -0.00001 0.00007 -0.00006 -0.00003 0.00005 -0.00001 0.00039 -0.00038 0.00002 -0.00006 0.00014 -0.00011 0.00008 0.00017 0.00024 -0.00027 -0.00004 -0.00017 0.00065 0.00036 0.00072 0.00160 0.00177 0.00173 -0.00001 0.00026 0.00000 -0.00194 -0.00166 -0.00193 -0.00056 -0.00095 0.00149 0.00110 0.00381 0.00398 0.00181 0.00198 0.00084 0.00028 0.00047 -0.00010 0.00056 0.00000 0.00021 0.00003 0.00059 0.00040 -0.00002 0.00001 -0.00041 -0.00039 0.00057 -0.00014 0.00076 0.00005 -0.00012 -0.00005 -0.00031 -0.00023 -0.00090 -0.00018 -0.00029 0.00043 0.00013 -0.00006 0.00011 -0.00008 -0.00240 -0.00232 -0.00199 -0.00257 -0.00249 -0.00216 -0.00016 -0.00016 -0.00024 -0.00024 0.00016 0.00016 0.00035 0.00035 0.00095 -0.00023 -0.00022 -0.00031 0.00011 0.00073 0.00000 -0.00017 -0.00008 0.00012 0.00021 0.00016 0.00016 0.00012 0.00005 0.00014 -0.00001 -0.00014 0.00015 0.00009 0.00035 0.00004 0.00010 0.00003 0.00021 -0.00001 0.00032 0.00018 0.00015 -0.00048 0.00012 0.00015 -0.00018 -0.00022 0.00006 0.00013 -0.00002 -0.00008 0.00016 0.00003 -0.00014 0.00011 0.00005 0.00002 -0.00007 0.00012 -0.00029 0.00014 -0.00019 -0.00007 0.00026 -0.00005 0.00010 -0.00004 -0.00023 0.00104 -0.00081 0.00000 -0.00003 0.00003 -0.00001 0.00010 -0.00009 -0.00005 0.00006 0.00000 0.00032 -0.00020 0.00005 -0.00019 0.00021 -0.00021 0.00009 0.00033 0.00024 -0.00032 -0.00008 -0.00025 0.00057 0.00041 0.00068 0.00178 0.00190 0.00188 0.00011 0.00024 0.00011 -0.00162 -0.00149 -0.00162 -0.00046 -0.00095 0.00138 0.00089 0.00357 0.00396 0.00178 0.00216 0.00067 0.00005 0.00040 -0.00023 0.00040 -0.00023 0.00014 0.00004 0.00061 0.00051 0.00002 0.00004 -0.00047 -0.00045 0.00052 0.00006 0.00062 0.00015 -0.00017 -0.00012 -0.00027 -0.00022 -0.00078 -0.00030 -0.00010 0.00038 0.00009 -0.00006 0.00007 -0.00009 -0.00311 -0.00295 -0.00263 -0.00348 -0.00332 -0.00300 -0.00022 -0.00018 -0.00027 -0.00023 0.00026 0.00022 0.00042 0.00038 2.81760 2.78345 2.38716 2.81443 2.72912 2.69838 2.83920 2.07611 2.71336 2.68656 2.75718 2.68219 2.57223 2.06750 2.07223 2.66702 2.05662 2.88738 2.65732 2.07276 2.67223 2.07039 2.06891 2.08363 2.09115 2.07832 2.09151 2.09094 2.08057 2.00838 2.09343 2.04192 2.14618 1.95205 1.95051 1.75876 1.98117 1.89369 1.91363 2.06547 2.14700 2.07071 2.09453 2.09019 2.09846 2.12372 2.02258 2.13566 2.11171 2.06328 2.10818 2.10057 2.08990 2.09236 2.13853 2.09363 2.05101 2.11667 2.06631 2.10019 2.11545 2.07206 2.09565 2.07266 2.10465 2.10588 1.95945 1.94633 1.86170 1.89499 1.91617 1.88359 1.94061 1.94792 1.83661 1.90924 1.91376 1.91445 -1.14547 1.09758 3.12881 1.12883 -1.00831 -3.08366 1.73713 -0.48958 -2.62151 -1.34441 2.71206 0.58013 0.34193 -2.80223 -2.86344 0.27558 3.12982 -0.01794 0.05025 -3.09752 -1.88633 1.20341 0.34118 -2.85226 2.46201 -0.73144 -0.01789 3.12487 3.12615 -0.01427 -3.13413 -0.02126 0.00489 3.11776 -0.13428 3.01313 3.00614 -0.12964 0.01265 -3.13501 -3.12777 0.00776 -0.04188 3.09375 -3.12824 0.00739 0.00652 3.14149 -3.10630 0.02867 -2.27620 1.87589 -0.17663 0.87140 -1.25970 2.97097 -0.00129 3.14024 -3.13670 0.00483 -0.00838 3.13328 3.13993 -0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000046 0.008727 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.827821e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 14 15 15 15 4 15 10 4 5 10 7 16 6 9 8 11 8 17 18 12 19 14 13 20 13 21 22 23 24 25 26 27 28 1.4905 1.4731 1.2634 1.4895 1.4441 1.4275 1.5024 1.0987 1.4359 1.4216 1.4589 1.4193 1.3611 1.094 1.0966 1.4113 1.0883 1.528 1.4061 1.0968 1.4139 1.0956 1.0948 1.1026 1.1065 1.0998 1.1066 1.1064 1.1009 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 4 4 4 5 1 1 1 3 3 7 3 3 6 5 5 8 4 4 8 6 6 7 5 5 12 2 2 3 6 6 13 9 9 13 11 11 12 10 10 10 23 23 24 1 1 1 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 5 10 10 3 7 16 7 16 16 6 9 9 8 11 11 8 17 17 7 18 18 12 19 19 3 14 14 13 20 20 13 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.0996 119.9378 116.9845 122.977 111.8569 111.7527 100.7619 113.5136 108.5049 109.6339 118.3405 123.0223 118.6371 120.0049 119.758 120.237 121.6737 115.9018 122.3563 121.0031 118.221 120.7749 120.3569 119.737 119.8857 122.5423 119.8964 117.5603 121.2765 118.3923 120.3303 121.2073 118.7144 120.0773 118.7579 120.5842 120.6579 112.2501 111.5275 106.6645 108.5858 109.7765 107.9335 111.1834 111.5885 105.2165 109.4102 109.6552 109.7039 -DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D63 15 15 15 4 4 4 5 5 5 10 10 10 4 4 10 10 4 4 5 5 1 1 3 3 16 16 3 3 9 9 3 3 6 6 5 5 11 11 5 5 8 8 4 4 17 17 5 5 19 19 2 2 2 3 3 3 6 6 20 20 9 9 21 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 4 4 4 15 15 15 4 4 4 4 4 4 5 5 5 5 10 10 10 10 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 3 7 16 26 27 28 1 7 16 1 7 16 6 9 6 9 2 14 2 14 8 17 8 17 8 17 8 11 8 11 12 19 12 19 7 18 7 18 13 20 13 20 6 18 6 18 13 21 13 21 23 24 25 23 24 25 12 22 12 22 11 22 11 -65.6633 62.8633 179.2283 64.575 -57.8807 -176.7884 99.5241 -28.0646 -150.2078 -76.9367 155.4745 33.3313 19.6175 -160.5014 -164.1423 15.7387 179.1211 -1.2547 2.7772 -177.5986 -108.1174 68.9477 19.5254 -163.4094 141.0399 -41.895 -1.0332 179.0395 179.0805 -0.8469 -179.5732 -1.2202 0.3076 178.6605 -7.7235 172.6362 172.2035 -7.4368 0.7347 -179.6159 -179.1925 0.4569 -2.3548 177.2763 -179.2293 0.4018 0.3684 179.9978 -177.9821 1.6474 -130.2387 107.6496 -9.9696 50.1266 -71.9851 170.3958 -0.0616 179.9327 -179.7042 0.29 -0.4948 179.511 179.8808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:14,15,13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6s7;s5;s2s3;s6;s9;s11s12;s10;s1;s4;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.158907 0.000000 2.386767 2.309536 0.000000 1.434946 3.637209 1.498316 0.000000 3.402212 2.836946 1.436746 2.537495 0.000000 3.831091 4.229631 2.466389 2.894087 1.420458 0.000000 2.434070 4.809380 2.519852 1.497670 2.864796 2.431416 0.000000 3.446845 5.032377 2.862873 2.490556 2.497887 1.458122 1.338245 0.000000 4.512862 2.682636 2.490759 3.833883 1.412131 2.437131 4.272469 3.778287 0.000000 3.028733 1.214227 1.436518 2.516022 2.515984 3.790187 3.821648 4.286571 2.959817 0.000000 5.146102 5.152172 3.753574 4.296636 2.445632 1.407212 3.698505 2.479877 2.797307 4.953647 0.000000 5.653108 3.984418 3.757489 4.959550 2.432270 2.799502 5.079156 4.257259 1.390221 4.345213 2.410517 0.000000 5.929485 5.064182 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 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 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 1.13233 0.85941 0.94310 0.87828 1.15999 1.27262 1.00926 0.37361 0.42189 0.18183 1.13242 0.85925 0.96922 0.84538 1.24191 1.16415 1.01338 0.33724 0.30373 0.36010 1.15923 0.83096 0.81797 0.75573 0.96987 0.96375 1.13485 0.10390 0.11304 0.40824 1.17447 0.81400 0.75006 0.58797 0.83082 0.87087 0.83181 0.12047 0.09165 0.07858 1.17434 0.81384 0.75956 0.35095 0.81454 0.93004 0.83917 0.01899 -0.03505 0.12945 1.17427 0.81390 0.75245 0.40351 0.91963 0.89258 0.82822 -0.09563 -0.17685 0.12559 1.17432 0.81407 0.74652 0.51716 0.94210 0.87442 0.81790 0.02035 0.09429 0.23295 1.17438 0.81396 0.75693 0.51109 0.93955 0.89849 0.78752 0.06000 0.17031 0.19427 1.17432 0.81400 0.75188 0.53790 0.90750 0.93849 0.79367 0.01792 0.17882 0.19713 1.17453 0.81408 0.79681 0.21404 0.92395 0.83031 0.74139 0.02536 0.09621 0.14308 1.17435 0.81401 0.75299 0.54134 0.90703 0.91668 0.80776 0.08127 0.19973 0.21879 1.17439 0.81407 0.75492 0.54004 0.91942 0.90145 0.79890 0.06995 0.06865 0.21487 1.17435 0.81412 0.75178 0.52685 0.92933 0.89528 0.80771 0.16330 0.01977 0.18365 1.17414 0.81424 0.72480 0.72956 0.87288 0.95752 0.93134 0.15945 0.24258 0.21787 1.17431 0.81432 0.74975 0.66975 0.95721 0.91622 0.78424 0.19737 0.16380 0.09903 0.51013 0.26193 0.51579 0.24162 0.51695 0.24034 0.50282 0.19076 0.51913 0.24677 0.51815 0.24898 0.51985 0.24726 0.49867 0.21332 0.50797 0.25742 0.50583 0.22707 0.51785 0.25166 0.51724 0.25586 0.51612 0.25057 0.6522 -3.0618 0.1679 3.1350 -81.5634 -89.4902 -85.5489 2.9072 3.1068 -1.8748 3.9708 -3.9560 -0.0147 2.9072 3.1068 -1.8748 -72.2900 -23.7288 -18.8829 -16.4453 14.0739 -12.7885 -1.5347 6.1079 0.9188 10.8897 -2083.0888 -1341.8750 -441.1946 -41.7989 -56.0933 -90.4317 23.0191 -98.5333 57.8469 -513.8500 -396.9017 -269.0914 14.6312 -29.8764 -50.5985 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 0 190.13389999999993 AuxInfo=1/0/N:14,15,13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6s7;s5;s2s3;s6;s9;s11s12;s10;s1;s4;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.305885 0.000000 2.468453 2.360968 0.000000 1.490510 3.669859 1.489494 0.000000 3.420307 2.897393 1.444133 2.539900 0.000000 3.821272 4.294460 2.473065 2.902052 1.435893 0.000000 2.477658 4.827957 2.502317 1.502438 2.883640 2.454916 0.000000 3.453363 5.066376 2.851111 2.501474 2.507074 1.458925 1.361078 0.000000 4.525935 2.774306 2.518743 3.842130 1.421599 2.457505 4.301611 3.795970 0.000000 3.159759 1.263351 1.427535 2.487181 2.523409 3.790658 3.767562 4.250673 3.013682 0.000000 5.117919 5.237253 3.775036 4.312566 2.469637 1.419269 3.736715 2.495638 2.821749 4.977566 0.000000 5.647926 4.097266 3.799358 4.979655 2.457726 2.823319 5.122514 4.282141 1.411253 4.416944 2.426779 0.000000 5.912878 5.175660 4.305670 5.186256 2.862361 2.462447 4.913152 3.792016 2.461398 5.245461 1.406115 1.413897 0.000000 3.164827 2.419758 2.528072 2.810660 3.887363 4.987542 4.234597 5.092996 4.524876 1.528009 6.292155 5.930700 6.703023 0.000000 1.473059 4.843798 3.049424 2.500849 3.439321 3.662102 3.028064 3.527896 4.341331 3.923175 4.693237 5.223512 5.391367 4.299121 0.000000 2.010076 3.825348 2.112963 1.098723 3.385689 3.828152 2.138657 3.311462 4.618921 2.582445 5.246288 5.835689 6.111524 2.358824 3.347972 0.000000 2.884589 5.740116 3.469696 2.211382 3.975938 3.465308 1.094013 2.154811 5.394978 4.602792 4.644007 6.196512 5.900707 4.783906 3.555734 2.458347 0.000000 4.361823 6.117241 3.941602 3.504142 3.482610 2.200884 2.140628 1.096554 4.654712 5.330465 2.708374 4.892897 4.110911 6.141854 4.329275 4.222296 2.507719 0.000000 4.771514 2.086434 2.761351 4.204083 2.177207 3.447146 4.962940 4.679129 1.088321 2.710342 3.909716 2.169485 3.442212 4.179182 4.704928 4.830516 6.034827 5.613754 0.000000 5.704380 6.271223 4.638948 4.922899 3.454181 2.167424 4.043170 2.691782 3.918427 5.921680 1.096810 3.427859 2.176641 7.152279 5.237068 5.834477 4.769411 2.442198 5.006418 0.000000 6.542693 4.508504 4.677871 5.947132 3.440941 3.918827 6.192054 5.377658 2.162778 5.068253 3.423803 1.095584 2.179924 6.581428 6.073329 6.766080 7.272790 5.972684 2.480109 4.341018 0.000000 6.944005 6.174957 5.400367 6.250077 3.957113 3.454842 5.877481 4.671915 3.453306 6.318487 2.177646 2.185449 1.094765 7.788309 6.326832 7.182847 6.815452 4.804379 4.345413 2.517015 2.521210 0.000000 2.474156 3.211949 2.788968 2.633040 4.176114 5.154885 4.100824 5.102603 4.932207 2.196911 6.497915 6.317076 7.005289 1.102598 3.655971 2.231794 4.531960 6.132585 4.675361 7.300058 7.015583 8.093735 0.000000 3.584601 3.084682 2.930340 2.945966 4.299569 5.218102 4.165363 5.114028 5.095692 2.190871 6.559323 6.459031 7.103044 1.106480 4.889862 2.154231 4.552674 6.082387 4.870579 7.332404 7.175789 8.185278 1.793797 0.000000 4.112078 2.480476 3.407429 3.883908 4.637207 5.864158 5.317216 6.112077 5.007385 2.123253 7.093853 6.406917 7.339894 1.099803 5.135058 3.451941 5.883626 7.174452 4.437375 8.017156 6.910387 8.400486 1.801634 1.784171 0.000000 2.138356 4.243305 2.789325 2.822532 2.921410 3.404026 3.498304 3.719847 3.524514 3.556836 4.303283 4.386882 4.739386 4.225655 1.106607 3.747098 4.257602 4.600804 3.814623 5.009143 5.141441 5.670024 3.759124 4.974547 4.935673 0.000000 2.143196 5.508158 3.451564 2.777734 3.543378 3.315674 2.709748 2.969501 4.548149 4.587199 4.205943 5.211814 5.083923 5.090321 1.106383 3.716093 3.155909 3.564974 5.133052 4.549395 6.138791 5.941791 4.534111 5.538878 6.010629 1.806218 0.000000 2.057471 5.593814 4.019512 3.397964 4.494747 4.749320 3.969762 4.560464 5.290263 4.692065 5.718623 6.158340 6.363858 4.830553 1.100908 4.066589 4.311118 5.286322 5.545586 6.219320 6.934457 7.255332 4.003752 5.471978 5.565213 1.804476 1.804832 0.000000 0.8683843 0.5611802 0.4091918 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6409 LenP2D= 22020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.04D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.092081545430 -669.026415734916 0.065665810514 -669.283848514401 -0.257432779485 -669.348962040676 -0.065113526275 -669.382099173161 -0.033137132485 -669.384130577850 -0.002031404689 -669.384324831820 -0.000194253970 -669.384354968766 -0.000030136947 -669.384357747852 -0.000002779085 -669.384477671316 -0.000119923465 -669.384477845815 -0.000000174498 -669.384477960376 -0.000000114561 -669.384478061425 -0.000000101049 -669.384478083446 -0.000000022021 -669.384478084483 -0.000000001036 -669.384478084600 -0.000000000117 -669.384478084618 -0.000000000018 -669.384478084643 -0.000000000025 -669.384478085 18 6.667935072475e+02 -3.556953331921e+03 1.222666087402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.56594923e-01 -1.20462449e+00 6.60510156e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027185554 -0.001374985 -0.001070793 -0.036413198 0.057684596 -0.016777468 -0.001246439 -0.006822539 0.006312717 0.001165907 0.016076514 0.011326781 0.008111847 0.007664980 0.000799690 0.003388248 -0.006550320 0.005590730 0.019190728 0.005006764 0.008954098 -0.020125520 -0.000656501 -0.004184163 0.007476549 0.015526305 -0.006434744 0.025677240 -0.050609618 0.016611786 -0.000860269 -0.005512338 0.002526992 -0.010529627 0.000274976 -0.004809439 -0.011580350 0.000173217 -0.003261660 0.020829731 0.003188290 -0.004683155 0.005588575 -0.000131560 -0.002833943 -0.011773580 -0.003542427 -0.006216598 0.001676833 -0.003259721 0.002785500 0.000245531 -0.003819136 0.000345910 -0.001971035 -0.006643461 0.003149185 -0.000237351 -0.004286494 0.001539921 -0.001293396 0.002380153 -0.001743544 -0.005148327 -0.001678869 -0.000897194 -0.002573475 -0.001505072 0.003185637 0.000562371 -0.001828072 0.005574667 -0.005467555 0.000544989 0.000718293 -0.006461738 0.001304792 -0.006659044 -0.004047756 -0.008011386 -0.002887616 -0.001369499 -0.003593078 -0.006962544 0.057684596 0.012240871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.396469302373 -669.396496007789 -0.000026705416 -669.396489898012 0.000006109777 -669.396496922033 -0.000007024020 -669.396497134038 -0.000000212005 -669.396497142888 -0.000000008850 -669.396497145620 -0.000000002731 -669.396497145752 -0.000000000133 -669.396497145774 -0.000000000021 -669.396497145784 -0.000000000011 -669.396497146 10 6.661128566838e+02 -3.537606806183e+03 1.213369826889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -18.772354 -18.745910 -14.056468 -10.013941 -10.000624 -9.960049 -9.935526 -9.924739 -9.923509 -9.917750 -9.913032 -9.909743 -9.908139 -9.902691 -9.900969 -0.963062 -0.940515 -0.868718 -0.783423 -0.742975 -0.702447 -0.683688 -0.663903 -0.640251 -0.597848 -0.574280 -0.569108 -0.520772 -0.488550 -0.479199 -0.453758 -0.449742 -0.427652 -0.419117 -0.414356 -0.400478 -0.388937 -0.384863 -0.374946 -0.364909 -0.361593 -0.356747 -0.344365 -0.343522 -0.326745 -0.316632 -0.308922 -0.282532 -0.275253 -0.266779 -0.229722 -0.214521 -0.206269 -0.197490 -0.080177 -0.051013 -0.018032 -0.001940 0.064113 0.079701 0.084434 0.097567 0.106185 0.111556 0.115235 0.123741 0.129078 0.134851 0.135274 0.142264 0.151620 0.155094 0.171711 0.176256 0.181237 0.184059 0.192710 0.203614 0.214274 0.216665 0.224801 0.237411 0.244235 0.249466 0.262219 0.274542 0.278743 0.283204 0.303663 0.306041 0.316641 0.324335 0.326513 0.340320 0.352171 0.355665 0.363552 0.367699 0.369091 0.376466 0.384588 0.393400 0.400707 0.403869 0.412724 0.418941 0.422944 0.430219 0.461188 0.470722 0.472796 0.496148 0.524506 0.528987 0.542470 0.556687 0.566724 0.585252 0.600841 0.623376 0.658211 0.661196 0.692336 0.702893 0.724372 0.750467 0.757450 0.769367 0.796445 0.826733 0.853570 0.873384 0.895388 0.919650 0.926847 0.941208 0.961689 0.979199 0.985833 1.003056 1.007997 1.035424 1.045639 1.077556 1.085022 1.110328 1.124827 1.137192 1.144296 1.180770 1.186352 1.227729 1.231766 1.264280 1.335432 1.350892 1.413100 1.466942 1.527649 1.666863 1.708841 22.291981 22.420729 22.477885 22.517781 22.566275 22.572623 22.584333 22.624462 22.677620 22.691593 22.730336 22.777435 31.522201 41.522739 41.544416 29.117803 29.117012 22.045799 15.958504 15.959818 15.955676 15.958451 15.953526 15.953942 15.954531 15.954469 15.955505 15.955578 15.953864 15.954334 2.379308 2.466006 2.157265 1.570796 1.604649 1.567788 1.636472 1.599121 1.642534 1.631839 1.603286 1.504508 1.491728 1.512083 1.377311 1.292528 1.376913 1.454165 1.266479 1.451746 1.199877 1.267574 1.216395 1.385773 1.415636 1.325323 1.390150 1.615330 1.263699 1.356702 1.516773 1.444315 1.753358 1.425085 1.668263 1.935376 1.651025 2.289280 1.601156 1.575760 1.662734 1.898920 1.574929 1.813613 1.682912 1.638647 1.481952 1.575826 1.195620 1.283818 1.400271 1.485755 1.284810 1.436184 1.459936 1.433626 1.469249 1.222016 1.284645 1.371401 1.411685 1.665708 1.558115 1.268419 1.630888 1.174228 1.387011 1.485661 1.236854 1.448145 1.514381 1.570806 1.328952 1.720798 1.447891 1.477243 1.878816 2.021643 1.881465 1.642758 1.628655 1.728478 1.983240 1.591554 1.857511 1.885907 1.838107 1.865265 1.768603 1.976420 1.809697 1.854359 2.476919 1.935105 1.900154 1.764204 3.081843 1.875178 1.923247 2.490284 1.979072 2.081685 2.095809 2.236643 3.427131 2.400276 2.423384 2.489223 2.484118 2.578831 2.067630 2.357933 2.534419 2.412966 2.665745 2.770138 2.907446 2.900620 2.944485 2.744724 3.006140 2.910019 2.973713 2.851479 2.779155 2.844975 2.843515 2.928959 2.738555 2.808143 2.716717 2.841369 2.674015 2.682805 2.725800 2.626751 2.718533 3.018292 2.834503 2.782472 2.970790 3.121292 2.913060 3.991666 5.101495 5.131876 57.407482 57.404236 57.404501 57.393044 57.397013 57.405136 57.402354 57.390256 57.398819 57.405033 57.393276 57.381491 80.071400 105.846220 105.845692 6.661128566838D+02 PT1499S 2017-11-13T05:11:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.232316 -0.226768 -0.257556 -0.150691 0.204170 0.362321 -0.234071 -0.306498 -0.311626 0.240247 -0.413943 -0.256642 -0.266160 -0.824379 -0.526006 0.227936 0.242582 0.242703 0.306425 0.234094 0.232870 0.232890 0.288019 0.234605 0.267099 0.230486 0.226900 0.233310 0.00000 -9.96005 -9.93553 -9.92474 -9.92351 -9.91775 -9.91303 -9.90974 -9.90814 -9.90269 -9.90097 -0.96306 -0.94051 -0.86872 -0.78342 -0.74297 -0.70245 -0.68369 -0.66390 -0.64025 -0.59785 -0.57428 -0.56911 -0.52077 -0.48855 -0.47920 -0.45376 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1.23177 1.26428 1.33543 1.35089 1.41310 1.46694 1.52765 1.66686 1.70884 22.29198 22.42073 22.47789 22.51778 22.56628 22.57262 22.58433 22.62446 22.67762 22.69159 22.73034 22.77743 31.52220 41.52274 41.54442 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 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 -18.77235 -18.74591 -14.05647 -10.01394 -10.00062 -9.96005 -9.93553 -9.92474 -9.92351 -9.91775 -9.91303 -9.90974 -9.90814 -9.90269 -9.90097 -0.96306 -0.94051 -0.86872 -0.78342 -0.74297 -0.70245 -0.68369 -0.66390 -0.64025 -0.59785 -0.57428 -0.56911 -0.52077 -0.48855 -0.47920 -0.45376 -0.44974 -0.42765 -0.41912 -0.41436 -0.40048 -0.38894 -0.38486 -0.37495 -0.36491 -0.36159 -0.35675 -0.34437 -0.34352 -0.32674 -0.31663 -0.30892 -0.28253 -0.27525 -0.26678 -0.22972 -0.21452 -0.20627 -0.19749 -0.08018 -0.05101 -0.01803 -0.00194 0.06411 0.07970 0.08443 0.09757 0.10618 0.11156 0.11523 0.12374 0.12908 0.13485 0.13527 0.14226 0.15162 0.15509 0.17171 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 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 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 1.13245 0.85931 0.95070 0.89828 1.12914 1.26935 0.99543 0.37877 0.41773 0.20586 1.13252 0.85918 0.97263 0.86761 1.22948 1.13578 1.01369 0.36256 0.31211 0.37349 1.15923 0.83098 0.81918 0.75037 0.96863 0.96067 1.13823 0.09725 0.09578 0.41343 1.17448 0.81396 0.74900 0.60862 0.84697 0.86583 0.81437 0.12532 0.10558 0.08656 1.17437 0.81387 0.75809 0.37098 0.80735 0.92160 0.84004 0.00140 -0.04307 0.12588 1.17430 0.81392 0.75229 0.42204 0.91293 0.88608 0.82555 -0.08865 -0.16624 0.11090 1.17436 0.81411 0.74768 0.52062 0.93099 0.86408 0.81717 0.02816 0.09408 0.22405 1.17440 0.81398 0.75630 0.52399 0.93061 0.88704 0.79356 0.06358 0.17984 0.19207 1.17435 0.81402 0.75304 0.54770 0.89728 0.93616 0.79102 0.02631 0.18607 0.19780 1.17461 0.81410 0.79616 0.24699 0.90207 0.82089 0.73350 0.04390 0.08299 0.15083 1.17438 0.81402 0.75248 0.55707 0.89737 0.90794 0.80830 0.08168 0.19670 0.21558 1.17442 0.81410 0.75504 0.54929 0.90694 0.89361 0.80126 0.07178 0.06323 0.21261 1.17439 0.81415 0.75204 0.53852 0.92176 0.88612 0.80597 0.15861 0.03074 0.17932 1.17417 0.81425 0.72483 0.73677 0.86293 0.95645 0.92491 0.15964 0.25512 0.21318 1.17435 0.81434 0.74643 0.68120 0.92582 0.91584 0.79363 0.18605 0.17628 0.11113 0.52009 0.23225 0.51308 0.24996 0.51463 0.24428 0.50630 0.18361 0.51597 0.25243 0.51551 0.25437 0.51584 0.25309 0.50299 0.21089 0.50483 0.25950 0.50612 0.22475 0.51279 0.25669 0.51177 0.26148 0.51369 0.25180 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.237005 -0.259048 -0.233747 -0.190687 0.229486 0.356880 -0.215297 -0.315386 -0.323766 0.233979 -0.405525 -0.242274 -0.261598 -0.822255 -0.525053 0.247656 0.236952 0.241099 0.310086 0.231595 0.230122 0.231073 0.286122 0.235670 0.269124 0.230527 0.226757 0.234514 0.00000 7.45896657e-02 -1.24317273e+00 1.43738694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1896 -3.1598 0.3653 3.1865 -82.2427 -90.7798 -84.9111 3.6668 4.6603 -1.6958 3.7351 -4.8019 1.0668 3.6668 4.6603 -1.6958 -82.0487 -26.6839 -17.9574 -19.9052 15.8182 -8.2060 -3.3171 3.9607 1.6576 11.7721 -2062.7803 -1382.3886 -487.8871 -42.3269 -52.4510 -100.6573 6.6647 -118.4168 39.7675 -517.2427 -397.3729 -274.1175 9.7576 -35.6732 -59.3255 0 -669.3964971 4.275E-9 9.146E-5 2.7769728,-3.5701053,0.7931326,2.726187,3.4648294,-1.2608042 C01 [X(C12H13N1O2)] 0.0745897 -1.2431727 0.1437387 @ 0.000144054 -0.000055298 -0.000231112 -0.000006469 -0.000159349 0.000059979 0.000000320 -0.000324816 -0.000051727 -0.000101483 0.000064265 0.000185308 0.000006642 -0.000021545 -0.000003120 0.000029648 0.000095135 -0.000009923 -0.000041943 0.000072957 0.000032733 -0.000020440 -0.000098133 0.000006673 0.000029187 0.000042123 -0.000008626 0.000045879 0.000528588 -0.000005382 -0.000003631 -0.000012723 0.000016497 0.000023218 0.000057690 -0.000035357 -0.000066530 -0.000051324 0.000017722 0.000004108 -0.000162005 -0.000147121 0.000095000 0.000068366 0.000167159 -0.000022182 0.000027693 -0.000012127 0.000043736 -0.000002505 0.000011831 -0.000016901 0.000003414 0.000009771 -0.000004149 -0.000001509 -0.000009183 0.000000544 -0.000017388 0.000021785 -0.000012318 0.000007096 -0.000001162 -0.000018072 -0.000005073 -0.000011699 0.000022137 -0.000005231 0.000024780 -0.000023544 0.000005800 0.000057242 -0.000004043 -0.000003993 -0.000010489 -0.000065451 0.000026391 -0.000040902 -0.000048374 -0.000044061 -0.000000762 0.000011054 -0.000034563 -0.000032788 190.13389999999993 AuxInfo=1/0/N:14,15,13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6s7;s5;s2s3;s6;s9;s11s12;s10;s1;s4;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000207814 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:14,15,13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6s7;s5;s2s3;s6;s9;s11s12;s10;s1;s4;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31931.inp" -scrdir="/scratch/" chk=000207814-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207814 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 2 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 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| 0.000626 0.000113 0.032584 0.008351 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.288239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.7276234068 176 412 176 54 54 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 28 28 28 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 0 190.13389999999993 AuxInfo=1/0/N:14,15,13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6s7;s5;s2s3;s6;s9;s11s12;s10;s1;s4;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.305885 0.000000 2.468453 2.360968 0.000000 1.490510 3.669859 1.489494 0.000000 3.420307 2.897393 1.444133 2.539900 0.000000 3.821272 4.294459 2.473065 2.902052 1.435893 0.000000 2.477658 4.827957 2.502317 1.502438 2.883640 2.454916 0.000000 3.453363 5.066376 2.851111 2.501474 2.507075 1.458926 1.361078 0.000000 4.525936 2.774306 2.518743 3.842131 1.421600 2.457505 4.301611 3.795971 0.000000 3.159758 1.263351 1.427535 2.487181 2.523408 3.790658 3.767561 4.250673 3.013682 0.000000 5.117919 5.237253 3.775036 4.312566 2.469637 1.419269 3.736715 2.495639 2.821749 4.977566 0.000000 5.647925 4.097266 3.799358 4.979655 2.457726 2.823318 5.122514 4.282141 1.411252 4.416943 2.426778 0.000000 5.912878 5.175660 4.305670 5.186256 2.862362 2.462447 4.913152 3.792017 2.461398 5.245461 1.406115 1.413897 0.000000 3.164827 2.419758 2.528072 2.810660 3.887362 4.987542 4.234597 5.092997 4.524876 1.528009 6.292155 5.930700 6.703023 0.000000 1.473059 4.843798 3.049424 2.500849 3.439321 3.662102 3.028064 3.527897 4.341332 3.923175 4.693238 5.223512 5.391367 4.299121 0.000000 2.010076 3.825348 2.112963 1.098723 3.385688 3.828152 2.138657 3.311463 4.618922 2.582445 5.246288 5.835689 6.111524 2.358824 3.347973 0.000000 2.884590 5.740116 3.469696 2.211382 3.975938 3.465308 1.094014 2.154811 5.394979 4.602792 4.644007 6.196512 5.900707 4.783907 3.555735 2.458348 0.000000 4.361822 6.117241 3.941603 3.504141 3.482611 2.200884 2.140628 1.096554 4.654712 5.330464 2.708375 4.892897 4.110912 6.141853 4.329275 4.222296 2.507719 0.000000 4.771514 2.086434 2.761351 4.204084 2.177207 3.447145 4.962940 4.679130 1.088321 2.710343 3.909715 2.169484 3.442212 4.179182 4.704928 4.830516 6.034828 5.613754 0.000000 5.704381 6.271224 4.638949 4.922899 3.454182 2.167425 4.043171 2.691782 3.918428 5.921680 1.096811 3.427859 2.176642 7.152279 5.237069 5.834478 4.769412 2.442199 5.006418 0.000000 6.542693 4.508504 4.677871 5.947132 3.440942 3.918827 6.192054 5.377659 2.162778 5.068253 3.423803 1.095584 2.179924 6.581428 6.073330 6.766080 7.272791 5.972684 2.480109 4.341019 0.000000 6.944004 6.174956 5.400366 6.250077 3.957113 3.454841 5.877480 4.671915 3.453305 6.318486 2.177645 2.185449 1.094765 7.788309 6.326832 7.182847 6.815452 4.804379 4.345413 2.517015 2.521211 0.000000 2.474156 3.211950 2.788968 2.633041 4.176114 5.154885 4.100824 5.102603 4.932207 2.196911 6.497915 6.317076 7.005289 1.102597 3.655972 2.231794 4.531960 6.132585 4.675362 7.300059 7.015584 8.093735 0.000000 3.584601 3.084682 2.930340 2.945967 4.299569 5.218102 4.165363 5.114028 5.095693 2.190871 6.559323 6.459030 7.103044 1.106480 4.889863 2.154231 4.552675 6.082387 4.870579 7.332405 7.175789 8.185278 1.793797 0.000000 4.112078 2.480477 3.407429 3.883909 4.637207 5.864158 5.317217 6.112078 5.007385 2.123254 7.093853 6.406917 7.339894 1.099803 5.135058 3.451942 5.883627 7.174453 4.437376 8.017157 6.910388 8.400486 1.801634 1.784171 0.000000 2.138357 4.243306 2.789326 2.822532 2.921410 3.404026 3.498304 3.719847 3.524514 3.556836 4.303283 4.386882 4.739385 4.225655 1.106608 3.747099 4.257603 4.600804 3.814623 5.009144 5.141441 5.670023 3.759125 4.974548 4.935674 0.000000 2.143196 5.508158 3.451564 2.777734 3.543378 3.315674 2.709749 2.969501 4.548149 4.587199 4.205943 5.211813 5.083923 5.090321 1.106382 3.716094 3.155909 3.564974 5.133052 4.549396 6.138791 5.941790 4.534112 5.538878 6.010630 1.806218 0.000000 2.057471 5.593814 4.019512 3.397963 4.494748 4.749320 3.969762 4.560464 5.290263 4.692065 5.718623 6.158339 6.363858 4.830553 1.100908 4.066589 4.311118 5.286322 5.545586 6.219320 6.934458 7.255332 4.003753 5.471978 5.565213 1.804476 1.804832 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:14,15,13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6s7;s5;s2s3;s6;s9;s11s12;s10;s1;s4;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8683842 0.5611802 0.4091918 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= 6786 NPrTT= 34807 LenC2= 6409 LenP2D= 22020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.04D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.110548860307 -668.985798215511 0.124750644797 -669.298247616920 -0.312449401409 -669.356940160281 -0.058692543361 -669.392187923601 -0.035247763320 -669.395998018842 -0.003810095241 -669.396368862890 -0.000370844047 -669.396398677936 -0.000029815047 -669.396402694704 -0.000004016767 -669.396482788142 -0.000080093438 -669.396482410306 0.000000377836 -669.396483003530 -0.000000593225 -669.396483040275 -0.000000036745 -669.396483067886 -0.000000027610 -669.396483071032 -0.000000003146 -669.396483071110 -0.000000000078 -669.396483071105 0.000000000005 -669.396483071111 -0.000000000006 -669.396483071 18 6.661129912686e+02 -3.537606934405e+03 1.213369836658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094517. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 4.53D+02 1.27D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.05D+02 1.51D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 5.69D-01 8.31D-02. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 1.69D-04 1.17D-03. 58 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 2.14D-08 1.43D-05. 4 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 2.03D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 7.01D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 400 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.521 5.571 149.776 8.625 15.321 89.719 377.399 25.879 313.346 25.644 50.120 148.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1580.700S 2017-11-13T05:17:47.000+01:00 -18.77236 -18.74590 -14.05648 -10.01395 -10.00062 -9.96005 -9.93552 -9.92475 -9.92350 -9.91774 -9.91303 -9.90975 -9.90814 -9.90269 -9.90097 -0.96306 -0.94052 -0.86872 -0.78342 -0.74297 -0.70245 -0.68369 -0.66390 -0.64025 -0.59785 -0.57428 -0.56911 -0.52077 -0.48855 -0.47920 -0.45375 -0.44974 -0.42765 -0.41912 -0.41436 -0.40048 -0.38894 -0.38486 -0.37495 -0.36490 -0.36159 -0.35675 -0.34436 -0.34352 -0.32675 -0.31663 -0.30892 -0.28253 -0.27525 -0.26678 -0.22972 -0.21452 -0.20626 -0.19749 -0.08017 -0.05102 -0.01803 -0.00193 0.06411 0.07972 0.08444 0.09757 0.10619 0.11157 0.11524 0.12375 0.12908 0.13486 0.13528 0.14225 0.15162 0.15510 0.17172 0.17628 0.18123 0.18406 0.19272 0.20361 0.21426 0.21665 0.22481 0.23743 0.24426 0.24948 0.26224 0.27457 0.27874 0.28323 0.30368 0.30604 0.31664 0.32432 0.32651 0.34036 0.35215 0.35568 0.36354 0.36767 0.36910 0.37647 0.38459 0.39339 0.40067 0.40388 0.41272 0.41892 0.42293 0.43021 0.46122 0.47074 0.47278 0.49616 0.52450 0.52900 0.54242 0.55670 0.56670 0.58521 0.60085 0.62336 0.65822 0.66121 0.69233 0.70289 0.72434 0.75046 0.75749 0.76938 0.79642 0.82668 0.85359 0.87339 0.89541 0.91966 0.92685 0.94120 0.96168 0.97920 0.98584 1.00306 1.00798 1.03542 1.04561 1.07756 1.08503 1.11035 1.12481 1.13718 1.14429 1.18078 1.18636 1.22774 1.23180 1.26428 1.33543 1.35093 1.41309 1.46693 1.52766 1.66687 1.70885 22.29198 22.42073 22.47789 22.51779 22.56629 22.57262 22.58433 22.62446 22.67762 22.69159 22.73034 22.77743 31.52219 41.52274 41.54442 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.236946 -0.259047 -0.233692 -0.190743 0.229709 0.356887 -0.215393 -0.315377 -0.324021 0.233865 -0.405458 -0.242196 -0.261618 -0.822125 -0.525009 0.247657 0.236934 0.241082 0.310108 0.231617 0.230085 0.231090 0.286130 0.235647 0.269112 0.230495 0.226724 0.234482 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 N C C C C C C C C C C C C -0.236946 -0.259047 -0.233692 0.056915 0.229709 0.356887 0.021541 -0.074295 -0.013913 0.233865 -0.173840 -0.012111 -0.030528 -0.031236 0.166691 0.00000 2.22294667e-01 -1.23391464e+00 -4.53787100e-03 1.90521314e+02 5.57085531e+00 1.49776268e+02 8.62463484e+00 1.53207603e+01 8.97193485e+01 -8.8766 -0.0010 -0.0009 -0.0004 6.3345 7.5103 47.0955 79.4253 81.6601 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 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 47.0638 79.4208 81.6587 96.9931 151.8443 192.8470 212.6662 240.5616 244.6212 285.4244 321.0073 364.9152 379.4011 400.0383 440.0201 475.5885 503.4729 535.3694 559.9170 576.3803 589.3465 642.0124 675.3306 714.5121 762.5962 786.2691 800.7120 816.7844 836.1755 878.9107 932.6883 951.5343 977.4300 980.7604 985.8601 989.5546 1028.0468 1041.3410 1053.2080 1094.3270 1113.2211 1126.2507 1154.8496 1175.5296 1186.5471 1207.9598 1236.0331 1266.8439 1294.0271 1339.5306 1365.5914 1383.5253 1388.2247 1397.2925 1428.5353 1446.4892 1460.6044 1464.3183 1476.6551 1482.4398 1486.1168 1573.6137 1601.2098 1613.1840 1662.9043 2967.2344 2990.7709 3056.3726 3084.8732 3095.7351 3112.3038 3122.8895 3126.3533 3131.8881 3139.0784 3163.6894 3166.9551 3218.5235 5.8835 3.9139 3.7541 2.6721 1.6491 2.3166 2.7152 4.3820 1.0845 3.9931 4.0695 4.0760 5.3944 3.4586 5.3083 3.6136 4.8973 3.8186 4.4626 4.2933 3.2900 5.0530 5.3711 2.1964 1.4736 2.7023 3.4300 4.8164 3.1316 1.4614 4.0260 1.3773 1.3295 6.4305 2.8188 1.4106 2.6306 1.6884 2.0206 2.7209 1.2781 1.7648 1.4022 1.1461 1.2466 2.5126 1.8863 3.5936 1.6277 1.1848 1.5320 1.3400 4.1309 1.8384 1.1314 2.2943 1.0544 1.1032 1.0543 1.1266 2.2972 6.7215 6.7870 7.0973 7.0052 1.0312 1.0393 1.1036 1.0954 1.0857 1.1009 1.0881 1.0878 1.0999 1.0902 1.0991 1.0981 1.0935 0.0077 0.0145 0.0147 0.0148 0.0224 0.0508 0.0724 0.1494 0.0382 0.1917 0.2471 0.3198 0.4575 0.3261 0.6055 0.4816 0.7314 0.6449 0.8243 0.8403 0.6733 1.2271 1.4433 0.6607 0.5049 0.9843 1.2957 1.8932 1.2900 0.6651 2.0635 0.7347 0.7484 3.6444 1.6141 0.8138 1.6381 1.0787 1.3205 1.9198 0.9332 1.3189 1.1019 0.9332 1.0341 2.1601 1.6980 3.3981 1.6058 1.2525 1.6833 1.5113 4.6905 2.1148 1.3604 2.8284 1.3254 1.3938 1.3544 1.4587 2.9892 9.8065 10.2524 10.8820 11.4131 5.3493 5.4774 6.0737 6.1420 6.1305 6.2827 6.2521 6.2642 6.3562 6.3294 6.4816 6.4889 6.6742 2.5110 2.9112 0.1237 3.0768 3.4637 5.5805 2.1090 4.8305 0.0293 2.6832 3.8744 1.2664 1.1738 4.9534 4.5051 10.5492 1.0059 5.3538 6.2203 20.4464 2.0493 13.3684 4.0511 7.7564 51.3620 10.5409 40.5119 4.1244 73.3806 1.8937 39.8600 1.6039 3.1918 133.7547 12.7802 2.1187 8.0716 14.4932 20.6353 38.4969 0.9029 3.6168 1.7664 3.4774 19.6035 61.2986 14.8886 325.9286 14.6456 14.2371 11.3081 57.0169 1.0787 44.8201 2.8135 19.6258 13.1125 27.8173 9.4187 18.1117 71.6556 4.3624 112.0193 76.1025 22.4543 39.5754 5.4565 35.5387 7.2233 12.9789 26.7116 0.8306 13.5819 5.2989 16.0186 30.8508 12.4914 6.5391 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.11 0.04 -0.11 -0.07 -0.04 0.38 0.03 -0.01 -0.01 0.03 -0.01 -0.06 0.04 0.00 -0.02 0.04 -0.02 0.05 0.05 -0.05 0.06 0.05 -0.06 0.12 0.06 0.04 -0.13 -0.01 -0.03 0.11 0.04 -0.01 0.01 0.06 0.06 -0.18 0.06 0.03 -0.11 0.02 -0.05 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