Gaussian 09 GINC-KIMIK2106 CBGUSER 000007439 EM64L-G09RevD.01 14-Apr-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 136.1064 0 1 AuxInfo=1/0/N:11,9,10,7,4,3,5,8,2,6,1/CRV:1.3,4.3,7.3,8.3,10.3,11.1/rA:25O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s5;s8;s5;s2;s3;s3;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27767.inp" -scrdir="/scratch/" chk=000007439.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 000007439 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 6 3 4 5 12 6 13 14 7 15 16 9 11 8 8 17 10 18 19 20 21 22 23 24 25 1.2306 1.5264 1.5319 1.4972 1.1002 1.5152 1.0964 1.097 1.4996 1.0976 1.0965 1.5001 1.3413 1.4944 1.3417 1.0875 1.4959 1.0949 1.0949 1.0951 1.0951 1.0949 1.0949 1.0853 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 13 2 2 2 7 7 15 2 2 9 1 1 3 4 4 8 6 6 7 5 5 5 18 18 19 8 8 8 21 21 22 5 5 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 9 11 11 3 8 8 8 17 17 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 25 110.5199 110.7572 107.5581 111.2995 107.417 109.148 111.2752 112.676 109.688 107.0425 107.9558 108.0262 112.143 108.9815 112.4979 108.6292 107.6778 106.705 116.166 121.9134 121.9206 120.8383 120.5127 118.565 125.0059 115.8611 119.13 118.813 117.7552 123.418 110.3218 110.3215 112.1096 108.6086 107.6771 107.6802 111.9488 110.4773 110.4112 107.6513 107.6623 108.5632 121.0145 122.2473 116.7381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 4 4 12 12 2 2 13 13 14 14 2 2 15 15 16 16 2 2 2 11 11 11 2 2 9 9 1 1 3 3 4 4 17 17 6 6 6 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 9 11 9 11 9 11 1 8 1 8 1 8 8 17 8 17 8 17 18 19 20 18 19 20 24 25 24 25 7 10 7 10 6 10 6 10 21 22 23 21 22 23 54.8884 -65.3471 174.2749 178.7115 58.476 -61.9019 -62.0895 177.6749 57.297 -48.0105 -168.3207 73.5494 -171.5206 68.1692 -49.9607 69.0546 -51.2556 -169.3856 118.287 -61.7298 -118.3382 61.645 0.0508 -179.9659 149.6349 -33.6811 -86.8553 89.8286 29.2215 -154.0945 19.6332 -159.7332 140.1478 -39.2187 -104.6503 75.9833 -60.0145 59.9868 179.988 120.0023 -119.9964 0.0048 -179.987 0.0841 -0.0047 -179.9336 -178.9463 2.3593 4.3585 -174.3359 3.0035 -178.3807 -177.6491 0.9667 178.7576 58.7934 -61.3093 0.1281 -119.8361 120.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4270 LenP2D= 15106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.17D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00249 0.00333 0.00542 0.00764 0.01097 0.01439 0.01680 0.01773 0.02785 0.02886 0.03154 0.03687 0.03727 0.04329 0.05234 0.05539 0.05661 0.06121 0.06963 0.07094 0.07168 0.07319 0.09124 0.09320 0.09618 0.10605 0.13411 0.15565 0.15823 0.15947 0.15977 0.16006 0.16066 0.16085 0.16182 0.16429 0.18887 0.20366 0.23985 0.24936 0.25001 0.25496 0.27181 0.28438 0.28749 0.29851 0.31395 0.32116 0.32670 0.33131 0.33393 0.33752 0.33945 0.34058 0.34147 0.34229 0.34246 0.34271 0.34306 0.34394 0.34900 0.35078 0.35280 0.35379 0.37949 0.55857 0.58870 0.80802 RFO step: Lambda=-2.10515861D-08. 1 2 3 0.00216743 0.00000295 0.00000000 0.00000256 0.00000012 0.00000012 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 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 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 2.39787 2.94112 2.92074 2.89364 2.10383 2.89489 2.09915 2.08479 2.86083 2.09166 2.10234 2.87548 2.57099 2.82255 2.59102 2.07859 2.85930 2.09185 2.09323 2.08429 2.08537 2.08845 2.08838 2.07170 2.06857 1.89514 1.95580 1.86127 2.00607 1.87062 1.86740 1.96783 1.89997 1.96178 1.88564 1.87698 1.86762 1.95660 1.92749 1.91300 1.91635 1.89926 1.84777 2.01745 2.15561 2.10995 2.11172 2.11467 2.05629 2.17270 2.03845 2.07201 2.08247 2.04322 2.15731 1.94911 1.93823 1.94338 1.86298 1.87824 1.88846 1.94562 1.93301 1.93070 1.90266 1.89985 1.84914 2.11272 2.14397 2.02649 0.96615 -1.12603 3.09126 -3.08229 1.10872 -0.95717 -1.04441 -3.13659 1.08071 -0.87860 -3.02161 1.23238 -3.08456 1.05561 -0.97359 1.12587 -1.01714 -3.04634 1.09457 -2.06710 -3.01417 0.10735 -0.93962 2.18190 2.61817 -0.55716 -1.56460 1.54326 0.44578 -2.72955 0.40444 -2.74385 2.55375 -0.59454 -1.71445 1.42045 -1.17674 0.90056 3.00628 1.98436 -2.22153 -0.11581 -3.12601 0.01216 -0.00552 3.13266 -3.13897 0.02215 0.03642 -3.08564 0.04291 -3.11956 -3.09187 0.02884 3.12573 1.00400 -1.04089 0.00458 -2.11715 2.12115 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00010 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00027 -0.00005 -0.00003 -0.00003 -0.00024 -0.00018 0.00011 -0.00002 0.00003 0.00008 0.00000 0.00001 0.00002 -0.00009 -0.00014 0.00020 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00004 0.00005 -0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00006 -0.00004 0.00000 0.00002 0.00003 0.00000 0.00004 -0.00004 0.00003 -0.00004 0.00000 0.00001 0.00003 -0.00004 0.00036 0.00036 0.00031 0.00056 0.00057 0.00052 0.00039 0.00039 0.00034 0.00025 0.00040 0.00045 -0.00014 0.00001 0.00006 0.00021 0.00036 0.00041 -0.00088 -0.00125 -0.00059 -0.00096 -0.00082 -0.00119 -0.00059 -0.00065 -0.00055 -0.00061 -0.00050 -0.00056 -0.00069 -0.00049 -0.00075 -0.00055 -0.00072 -0.00052 -0.00219 -0.00220 -0.00215 -0.00183 -0.00184 -0.00179 0.00049 0.00042 0.00011 0.00003 0.00029 0.00027 0.00035 0.00032 0.00035 0.00038 0.00015 0.00018 -0.00040 -0.00047 -0.00048 -0.00043 -0.00049 -0.00050 -0.00001 0.00010 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00002 0.00001 0.00004 0.00000 0.00006 -0.00001 0.00006 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00003 0.00002 0.00001 -0.00015 0.00005 0.00002 0.00004 0.00004 0.00002 -0.00014 -0.00019 0.00016 0.00007 0.00000 0.00011 0.00007 -0.00004 0.00005 0.00001 -0.00011 0.00002 0.00001 0.00003 -0.00004 0.00012 0.00004 -0.00015 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00017 -0.00002 -0.00007 -0.00001 -0.00008 0.00000 0.00002 0.00001 -0.00001 0.00005 -0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00061 0.00074 0.00063 0.00058 0.00071 0.00059 0.00064 0.00077 0.00065 0.00014 0.00011 0.00008 0.00018 0.00014 0.00012 0.00010 0.00007 0.00004 -0.00153 -0.00121 -0.00166 -0.00135 -0.00158 -0.00126 -0.00107 -0.00107 -0.00134 -0.00135 -0.00117 -0.00118 -0.00047 -0.00062 -0.00047 -0.00062 -0.00051 -0.00065 -0.00016 -0.00007 -0.00013 -0.00047 -0.00039 -0.00044 -0.00033 0.00008 0.00001 0.00042 0.00074 0.00062 0.00075 0.00063 0.00007 0.00019 0.00022 0.00034 -0.00130 -0.00139 -0.00137 -0.00142 -0.00151 -0.00149 -0.00002 0.00000 -0.00001 -0.00002 0.00006 -0.00003 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00006 -0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00009 0.00032 -0.00004 0.00000 0.00001 -0.00022 -0.00032 -0.00008 0.00013 0.00010 0.00008 0.00011 0.00008 -0.00002 -0.00004 -0.00013 0.00009 0.00001 0.00003 0.00004 -0.00007 0.00017 0.00002 -0.00019 0.00009 -0.00010 0.00001 -0.00003 0.00001 0.00002 0.00011 0.00004 -0.00011 -0.00002 -0.00006 0.00003 0.00002 0.00005 -0.00005 0.00008 -0.00010 -0.00001 0.00000 0.00003 -0.00003 0.00097 0.00111 0.00094 0.00114 0.00128 0.00111 0.00103 0.00116 0.00100 0.00039 0.00051 0.00053 0.00003 0.00016 0.00018 0.00031 0.00043 0.00045 -0.00241 -0.00246 -0.00226 -0.00231 -0.00240 -0.00245 -0.00165 -0.00172 -0.00189 -0.00196 -0.00167 -0.00174 -0.00116 -0.00110 -0.00122 -0.00116 -0.00122 -0.00117 -0.00235 -0.00227 -0.00228 -0.00230 -0.00222 -0.00223 0.00017 0.00050 0.00012 0.00044 0.00103 0.00089 0.00110 0.00096 0.00042 0.00057 0.00037 0.00051 -0.00171 -0.00186 -0.00185 -0.00185 -0.00200 -0.00199 2.39785 2.94111 2.92073 2.89362 2.10390 2.89487 2.09917 2.08477 2.86081 2.09170 2.10233 2.87549 2.57099 2.82261 2.59100 2.07861 2.85928 2.09187 2.09322 2.08429 2.08539 2.08843 2.08842 2.07172 2.06856 1.89505 1.95612 1.86123 2.00607 1.87062 1.86718 1.96751 1.89989 1.96191 1.88574 1.87706 1.86773 1.95668 1.92747 1.91296 1.91623 1.89935 1.84778 2.01748 2.15565 2.10988 2.11188 2.11469 2.05610 2.17279 2.03836 2.07202 2.08244 2.04323 2.15733 1.94923 1.93826 1.94327 1.86297 1.87819 1.88849 1.94564 1.93306 1.93066 1.90273 1.89976 1.84913 2.11272 2.14400 2.02646 0.96712 -1.12492 3.09221 -3.08115 1.11000 -0.95606 -1.04338 -3.13542 1.08170 -0.87821 -3.02110 1.23291 -3.08453 1.05576 -0.97341 1.12618 -1.01671 -3.04589 1.09216 -2.06956 -3.01642 0.10504 -0.94202 2.17944 2.61651 -0.55889 -1.56649 1.54130 0.44411 -2.73129 0.40328 -2.74495 2.55253 -0.59570 -1.71567 1.41928 -1.17909 0.89829 3.00400 1.98206 -2.22375 -0.11804 -3.12584 0.01266 -0.00540 3.13310 -3.13794 0.02304 0.03752 -3.08469 0.04333 -3.11899 -3.09151 0.02936 3.12402 1.00214 -1.04273 0.00273 -2.11915 2.11915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.009252 0.002167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.425153e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 6 3 4 5 12 6 13 14 7 15 16 9 11 8 8 17 10 18 19 20 21 22 23 24 25 1.2689 1.5564 1.5456 1.5312 1.1133 1.5319 1.1108 1.1032 1.5139 1.1069 1.1125 1.5216 1.3605 1.4936 1.3711 1.0999 1.5131 1.107 1.1077 1.103 1.1035 1.1052 1.1051 1.0963 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 6 6 13 2 2 2 7 7 15 2 2 9 1 1 3 4 4 8 6 6 7 5 5 5 18 18 19 8 8 8 21 21 22 5 5 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 9 11 11 3 8 8 8 17 17 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 25 108.5833 112.0592 106.643 114.9394 107.1784 106.9943 112.7486 108.8604 112.4018 108.0393 107.5429 107.0066 112.1047 110.4373 109.6069 109.799 108.8194 105.8692 115.5916 123.5074 120.891 120.9925 121.1618 117.8168 124.4867 116.7948 118.7174 119.3169 117.0679 123.605 111.676 111.0523 111.3475 106.741 107.6155 108.2006 111.476 110.7531 110.6212 109.0141 108.8536 105.9478 121.0501 122.8405 116.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 4 4 12 12 2 2 13 13 14 14 2 2 15 15 16 16 2 2 2 11 11 11 2 2 9 9 1 1 3 3 4 4 17 17 6 6 6 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 9 11 9 11 9 11 1 8 1 8 1 8 8 17 8 17 8 17 18 19 20 18 19 20 24 25 24 25 7 10 7 10 6 10 6 10 21 22 23 21 22 55.3561 -64.5168 177.1163 -176.6022 63.5249 -54.8421 -59.8402 -179.7131 61.9199 -50.3399 -173.1257 70.61 -176.7325 60.4817 -55.7826 64.5077 -58.2781 -174.5424 62.714 -118.4361 -172.6991 6.1507 -53.8364 125.0134 150.0099 -31.9232 -89.6448 88.4221 25.5413 -156.3918 23.1727 -157.2108 146.319 -34.0645 -98.2308 81.3857 -67.4223 51.5982 172.2471 113.6953 -127.2843 -6.6353 -179.1073 0.6969 -0.3162 179.4881 -179.8496 1.2691 2.0869 -176.7944 2.4584 -178.7376 -177.1512 1.6527 179.0911 57.525 -59.6384 0.2623 -121.3038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,9,10,7,4,3,5,8,2,6,1/CRV:1.3,4.3,7.3,8.3,10.3,11.1/rA:25O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s5;s8;s5;s2;s3;s3;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.608555 0.000000 2.391969 1.526367 0.000000 4.153963 1.531874 2.513099 0.000000 4.828694 1.497174 2.488201 2.500871 0.000000 1.230552 2.510744 1.515165 2.924032 3.834179 0.000000 3.556362 2.515353 2.871272 1.499562 3.831721 2.442529 0.000000 2.369555 2.896026 2.587320 2.521343 4.348168 1.494385 1.341690 0.000000 5.738648 2.544096 3.599856 3.611872 1.500058 4.854448 4.894788 5.395676 0.000000 2.828566 4.372861 3.940781 3.910162 5.838982 2.559915 2.499752 1.495943 6.834023 0.000000 5.432204 2.482663 3.056312 3.069534 1.341260 4.463217 4.417661 4.978796 2.485313 6.458723 0.000000 3.700953 1.100215 2.133890 2.136836 2.128992 2.739700 2.806463 3.064630 2.538175 4.403466 3.366467 0.000000 2.860286 2.195958 1.096400 2.837469 2.766061 2.114607 3.253972 3.053040 4.092802 4.340555 2.820316 3.073615 0.000000 2.540055 2.159057 1.097031 3.463132 2.748264 2.126981 3.869089 3.445288 3.520335 4.668907 3.392957 2.441268 1.774818 0.000000 5.066458 2.155224 3.449914 1.097551 2.804330 3.856261 2.122454 3.302715 3.559823 4.558029 3.482127 2.394952 3.866887 4.276360 0.000000 4.659351 2.198730 2.903826 1.096497 2.716680 3.460571 2.109408 3.106669 4.026202 4.430429 2.769509 3.069322 2.803900 3.903149 1.760334 0.000000 4.457848 3.476406 3.955456 2.203204 4.685818 3.437658 1.087531 2.098439 5.683415 2.711532 5.212672 3.684793 4.269896 4.955067 2.421940 2.622149 0.000000 5.429903 2.816909 3.554852 4.145543 2.142358 4.732935 5.226723 5.479794 1.094875 6.846974 3.197588 2.551879 4.197693 3.170029 4.218135 4.696531 6.101092 0.000000 6.139294 2.816706 4.135935 3.565983 2.142367 5.182497 4.807043 5.462293 1.094892 6.840300 3.197565 2.552163 4.739394 4.204318 3.196346 4.115027 5.443291 1.778370 0.000000 6.664100 3.489856 4.443334 4.456732 2.164710 5.801197 5.830155 6.381718 1.095095 7.844753 2.624337 3.619178 4.756215 4.307668 4.368425 4.677775 6.589088 1.768089 1.768137 0.000000 3.908664 4.916703 4.742206 4.145463 6.355797 3.497505 2.646239 2.159094 7.341087 1.095085 6.951808 4.939629 5.103051 5.563271 4.611075 4.614254 2.394922 7.466694 7.217076 8.343893 0.000000 2.818241 4.945803 4.231058 4.538250 6.345490 2.832929 3.209771 2.140716 7.457789 1.094905 6.802389 5.134355 4.410761 4.928788 5.322924 4.865570 3.461023 7.456021 7.588473 8.421749 1.767813 0.000000 2.822678 4.744152 4.297027 4.524593 6.236222 2.850067 3.210223 2.139869 7.053730 1.094878 7.013150 4.539323 4.881448 4.822873 5.085604 5.208785 3.470865 6.917906 7.026026 8.109123 1.767916 1.777876 0.000000 6.426247 3.477161 4.057787 4.071761 2.115840 5.507585 5.468355 6.061726 2.715355 7.543448 1.085255 4.243576 3.790219 4.232632 4.331495 3.724742 6.217943 3.469523 3.469518 2.390707 8.026592 7.880016 8.084935 0.000000 5.191356 2.734324 2.969783 2.981469 2.127712 4.230794 4.147438 4.669837 3.486881 6.083763 1.084436 3.785986 2.395230 3.518818 3.609531 2.377707 4.908423 4.127381 4.127821 3.708111 6.556740 6.291540 6.764044 1.847370 0.000000 2.2440170 0.6596600 0.5801568 -9.90979 -9.90655 -9.89687 -9.89029 -9.88372 -9.88177 -0.95961 -0.78512 -0.74132 -0.69371 -0.66889 -0.62624 -0.61687 -0.55978 -0.54375 -0.47525 -0.45420 -0.43038 -0.42113 -0.41013 -0.39364 -0.38763 -0.38117 -0.37315 -0.36563 -0.35160 -0.33854 -0.33218 -0.32774 -0.32080 -0.30185 -0.29847 -0.28694 -0.22996 -0.21913 -0.18915 -0.08134 -0.01786 0.02733 0.07782 0.09690 0.10032 0.10341 0.11593 0.11845 0.14219 0.14968 0.15267 0.15543 0.16243 0.16732 0.17153 0.17977 0.18705 0.19157 0.19914 0.20048 0.21042 0.22605 0.24386 0.24685 0.25102 0.25585 0.27123 0.27544 0.29500 0.31318 0.32394 0.32461 0.34696 0.35433 0.35703 0.37067 0.37647 0.39727 0.40320 0.40586 0.42290 0.44421 0.45555 0.47136 0.48190 0.50559 0.51453 0.52169 0.53016 0.55639 0.57730 0.57890 0.59804 0.62244 0.64557 0.69347 0.71393 0.76743 0.81048 0.83698 0.86760 0.89474 0.91521 0.92824 0.94495 0.96353 1.00275 1.01547 1.02391 1.04168 1.07221 1.08727 1.09154 1.11045 1.12911 1.15633 1.16718 1.23234 1.25472 1.27113 1.28470 1.32434 1.38981 1.48136 1.68719 22.34364 22.48362 22.57068 22.60547 22.62522 22.64385 22.65640 22.69412 22.71719 22.75168 41.56299 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74362 -9.97508 -9.91426 -9.91123 -9.91101 -9.90979 -9.90655 -9.89687 -9.89029 -9.88372 -9.88177 -0.95961 -0.78512 -0.74132 -0.69371 -0.66889 -0.62624 -0.61687 -0.55978 -0.54375 -0.47525 -0.45420 -0.43038 -0.42113 -0.41013 -0.39364 -0.38763 -0.38117 -0.37315 -0.36563 -0.35160 -0.33854 -0.33218 -0.32774 -0.32080 -0.30185 -0.29847 -0.28694 -0.22996 -0.21913 -0.18915 -0.08134 -0.01786 0.02733 0.07782 0.09690 0.10032 0.10341 0.11593 0.11845 0.14219 0.14968 0.15267 0.15543 0.16243 0.16732 0.17153 0.17977 0.18705 0.19157 0.19914 0.20048 0.21042 0.22605 0.24386 0.24685 0.25102 0.25585 0.27123 0.27544 0.29500 0.31318 0.32394 0.32461 0.34696 0.35433 0.35703 0.37067 0.37647 0.39727 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-0.02510 0.07435 -0.03772 -0.03766 0.00549 0.09567 -0.00637 -0.02325 0.01325 -0.01007 0.00076 0.02195 0.03707 -0.02781 0.00724 -0.01523 -0.02481 -0.04782 0.06376 0.02525 -0.05760 -0.00813 0.01958 0.00805 -0.01346 0.08981 0.00562 0.02759 0.18037 0.15796 0.04686 0.17341 0.27713 -0.01960 0.18134 0.10601 -0.02391 -0.26901 0.32603 0.01164 -0.02784 0.03399 0.29367 0.06697 0.08540 0.96963 0.77830 -0.14933 -0.35507 -0.45694 -0.07980 0.31145 -0.01068 0.01295 0.01240 -0.00223 -0.00186 -0.00535 0.00395 0.00421 0.01484 -0.00202 -0.00333 -0.00069 -0.00007 -0.00012 -0.00018 0.00243 0.00029 -0.00096 0.00064 0.00044 -0.00129 0.00015 0.00080 0.00057 0.00205 -0.00888 0.02219 0.00142 -0.01271 -0.03866 -0.02494 0.01414 -0.05434 0.00530 -0.02766 -0.00780 0.03757 -0.00103 0.02316 -0.02404 0.00346 0.01417 0.00812 0.00279 -0.06086 0.06268 0.14321 0.00038 -0.03190 0.08058 0.00058 0.00659 -0.00690 -0.01690 0.00062 0.07457 -0.31974 0.20097 0.14840 -0.41657 0.14960 -0.37700 -0.05823 -0.25923 -0.39340 -0.03951 -0.56295 0.10673 -0.00395 0.18127 -0.89194 -0.08994 0.24425 -0.19714 -0.47308 -0.97826 -0.10899 -0.08114 0.06657 -0.45565 0.89658 0.76522 -0.62197 0.61560 -1.17849 -0.70024 -0.45914 1.01800 0.03568 -0.23268 -0.04466 0.49007 -0.13960 -0.39740 0.12342 -0.20135 0.37398 0.08861 -0.51798 -0.54877 0.63573 -0.06848 -0.50617 -0.29257 0.52768 0.37499 -1.35829 1.93476 0.89889 1.94470 0.61435 0.56629 0.04375 0.15924 -0.27756 -0.63141 -0.09386 -0.52895 -0.91457 0.16777 -0.28643 -0.17589 -0.24425 0.44646 -0.03603 0.05126 0.00836 0.14950 -0.52360 0.12421 -0.20293 -3.08012 -0.92168 1.04224 1.49455 1.75540 0.35739 -1.12658 0.15489 -0.02493 -0.00615 -0.00059 -0.04924 0.03309 -0.07783 -0.03901 -0.08904 0.05120 0.01223 0.00622 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13247 0.85920 0.97434 0.84712 1.25605 1.18109 0.95573 0.34979 0.28141 0.34701 1.17424 0.81404 0.72266 0.61810 0.88335 0.86016 0.91665 0.03189 0.02213 0.15970 1.17422 0.81406 0.72807 0.63483 0.86905 0.91488 0.91998 0.08979 0.17839 0.23887 1.17423 0.81413 0.72762 0.63970 0.87652 0.89539 0.92545 0.09608 0.11982 0.23690 1.17444 0.81397 0.76131 0.33397 0.89493 0.74680 0.92581 -0.21344 0.16893 -0.14197 1.17459 0.81372 0.79185 0.36806 0.91295 0.89262 0.67679 0.07683 0.09330 0.16650 1.17444 0.81393 0.75528 0.54713 0.91539 0.95348 0.72154 0.07515 0.15346 0.21999 1.17439 0.81393 0.75784 0.36021 0.91573 0.91065 0.77101 -0.11118 -0.11774 0.21523 1.17418 0.81426 0.72739 0.72585 0.91533 0.92378 0.90624 0.21317 0.22677 0.21081 1.17415 0.81431 0.72513 0.71523 0.87595 0.93848 0.93794 0.14247 0.22501 0.24072 1.17435 0.81418 0.74520 0.60993 0.93415 0.78638 0.93185 0.29696 0.29780 0.16597 0.52037 0.23796 0.51239 0.22785 0.51234 0.23731 0.51588 0.25645 0.51353 0.23471 0.52173 0.25171 0.51271 0.25569 0.51306 0.25954 0.51400 0.25502 0.51432 0.27266 0.51028 0.24721 0.50996 0.24587 0.51796 0.25649 0.51999 0.26210 -1.9595 -3.0333 -0.3089 3.6243 -68.3060 -71.3212 -64.7292 -7.9594 1.6413 -0.0452 -0.1872 -3.2024 3.3896 -7.9594 1.6413 -0.0452 0.2224 -14.4385 4.2829 -5.7347 -13.5783 -2.7311 2.2503 4.0179 -2.5504 0.8339 -1957.4988 -514.9938 -253.1404 -31.1437 -4.7412 -23.1180 0.3468 -9.0988 0.1506 -464.1779 -374.3899 -127.8981 3.1308 7.2304 14.6650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,9,10,7,4,3,5,8,2,6,1/CRV:1.3,4.3,7.3,8.3,10.3,11.1/rA:25O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s5;s8;s5;s2;s3;s3;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.703483 0.000000 2.441049 1.556371 0.000000 4.229278 1.545587 2.518793 0.000000 4.940463 1.531249 2.560684 2.594114 0.000000 1.268898 2.571565 1.531912 2.960643 3.928339 0.000000 3.628456 2.538044 2.884621 1.513888 3.925115 2.473130 0.000000 2.408831 2.932520 2.590977 2.553898 4.439192 1.493631 1.371110 0.000000 5.263745 2.583218 3.136686 3.966091 1.521638 4.527200 5.120409 5.358763 0.000000 2.850899 4.422052 3.960941 3.960831 5.940441 2.564591 2.542789 1.513077 6.791580 0.000000 6.045708 2.548695 3.625549 2.949257 1.360511 4.950234 4.448670 5.236354 2.508403 6.738384 0.000000 3.777332 1.113300 2.157370 2.155153 2.140251 2.776413 2.790694 3.056551 2.759039 4.396812 3.256771 0.000000 2.946495 2.184941 1.110823 2.779315 2.826956 2.152811 3.244240 3.066542 3.540447 4.388753 3.577958 3.078539 0.000000 2.562110 2.224432 1.103221 3.502716 2.810597 2.140718 3.905818 3.458214 2.805566 4.686935 4.028580 2.534552 1.779856 0.000000 5.200429 2.192873 3.490807 1.106857 2.868676 3.944515 2.156884 3.379883 4.249797 4.653118 2.947802 2.481653 3.815297 4.370330 0.000000 4.662573 2.186438 2.842491 1.112510 2.822526 3.435485 2.148522 3.121643 4.286249 4.477395 2.798979 3.082392 2.648044 3.856872 1.770943 0.000000 4.530667 3.510282 3.982289 2.236751 4.795871 3.472474 1.099942 2.130519 6.065291 2.753151 5.133414 3.674725 4.273493 5.004537 2.457852 2.715423 0.000000 4.827035 2.931324 2.898258 4.387857 2.187472 4.296236 5.381731 5.378393 1.106962 6.755026 3.209084 3.220288 3.189893 2.272849 4.900122 4.613717 6.412828 0.000000 5.249148 2.804222 3.433504 4.227292 2.180203 4.589071 5.214607 5.375216 1.107688 6.714398 3.278428 2.519077 4.114329 3.016028 4.409864 4.792912 6.129065 1.777279 0.000000 6.341500 3.529029 4.165775 4.761148 2.180320 5.599668 6.040512 6.390856 1.102961 7.846938 2.628443 3.736692 4.421231 3.839956 4.899625 4.959623 6.929538 1.783498 1.790727 0.000000 3.940144 4.957819 4.763063 4.191760 6.458403 3.506853 2.678429 2.174808 7.448024 1.103530 7.110994 4.919029 5.144365 5.587537 4.691107 4.684880 2.423968 7.533537 7.366299 8.463826 0.000000 2.812850 5.014972 4.265511 4.601567 6.478711 2.835460 3.270003 2.166987 7.300411 1.105159 7.256576 5.148086 4.485859 4.942290 5.419368 4.914243 3.521903 7.119860 7.325806 8.355264 1.798287 0.000000 2.823914 4.790347 4.304736 4.590042 6.309618 2.848620 3.269719 2.165299 6.967164 1.105124 7.252860 4.532286 4.923448 4.827765 5.219702 5.263462 3.536992 6.908800 6.729324 8.051078 1.796460 1.764605 0.000000 6.964754 3.548290 4.526818 4.043087 2.142773 5.932456 5.544635 6.310902 2.731897 7.817904 1.096297 4.163045 4.424304 4.757989 3.961778 3.839779 6.212381 3.440616 3.567783 2.385935 8.206354 8.317461 8.308095 0.000000 6.247317 2.822167 3.930528 2.608399 2.159744 5.062877 4.086377 5.070783 3.526309 6.518419 1.094639 3.610277 3.765077 4.574199 2.479112 2.212814 4.596015 4.169155 4.218365 3.721823 6.748387 7.031007 7.158880 1.859125 0.000000 2.1575996 0.6697117 0.5387026 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4259 LenP2D= 15015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.23D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.741392791948 -463.841014007281 -0.099621215333 -463.932598837442 -0.091584830161 -463.324452347664 0.608146489778 -463.956199987528 -0.631747639864 -464.019201901018 -0.063001913490 -464.019845617371 -0.000643716354 -464.019915567291 -0.000069949919 -464.019924260449 -0.000008693158 -464.020161878747 -0.000237618298 -464.020161818580 0.000000060167 -464.020162034878 -0.000000216297 -464.020162110595 -0.000000075717 -464.020162128459 -0.000000017863 -464.020162129969 -0.000000001511 -464.020162129985 -0.000000000016 -464.020162129987 -0.000000000002 -464.020162130 17 4.622957884048e+02 -2.284687694905e+03 7.557621447055e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 2818572288 MDV= 2772496189 LenX= 2772496189 LenY= 2772476704 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.70916111e-01 -1.19337869e+00 -1.21534899e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032846274 0.043974639 -0.004180268 0.002178298 -0.003020266 0.005991282 0.005929777 0.001540250 -0.007785848 0.007307685 -0.003404714 -0.005755442 -0.010216403 0.000819324 -0.008327943 -0.015506473 -0.031655586 0.003516626 -0.011624553 -0.018853120 -0.000995961 0.005070434 0.015736992 -0.000491839 -0.005219381 0.000498439 0.002513438 0.002711702 -0.002108463 -0.000182208 -0.007451876 -0.000292481 0.010482365 0.001583912 0.000028976 -0.005209827 -0.004258733 -0.001103535 0.006352499 -0.000631265 0.006023075 0.001791278 -0.004192876 -0.006138145 -0.001140570 -0.006184610 0.000271404 0.006642349 0.004068156 -0.008041393 0.000377691 0.002170279 0.005246496 -0.006784071 0.001100621 -0.004439106 -0.007605802 -0.005536510 0.000527739 0.001651904 -0.000070038 -0.006441487 -0.000133263 0.004602582 0.005615803 0.002464837 0.003937257 0.005497531 -0.003094735 -0.006604183 0.000657873 0.002680228 0.003989926 -0.000940247 0.007223280 0.043974639 0.009307966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.029941038854 -464.029964956417 -0.000023917562 -464.030045072222 -0.000080115805 -464.030044722043 0.000000350179 -464.030045266807 -0.000000544765 -464.030045292603 -0.000000025796 -464.030045325743 -0.000000033140 -464.030045327425 -0.000000001683 -464.030045327470 -0.000000000045 -464.030045327469 0.000000000002 -464.030045327 10 4.615750873766e+02 -2.267097978915e+03 7.473755825642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 2818572288 MDV= 2772496189 LenX= 2772496189 LenY= 2772476704 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= 9591 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746984 -9.981223 -9.924969 -9.921274 -9.919920 -9.919601 -9.913060 -9.905388 -9.894159 -9.889903 -9.889109 -0.939853 -0.777541 -0.734877 -0.689899 -0.667608 -0.623615 -0.612575 -0.558736 -0.544826 -0.474002 -0.453122 -0.434167 -0.418591 -0.404033 -0.391143 -0.382823 -0.379373 -0.367620 -0.362899 -0.351511 -0.336204 -0.333723 -0.325450 -0.319280 -0.300392 -0.297213 -0.287989 -0.230829 -0.221731 -0.193545 -0.090092 -0.023526 0.016427 0.078405 0.093653 0.097442 0.104074 0.113376 0.116804 0.129684 0.139064 0.142460 0.147885 0.154589 0.160486 0.166484 0.174770 0.179798 0.184856 0.195091 0.201672 0.214261 0.224861 0.243124 0.248783 0.251301 0.263309 0.271741 0.278055 0.288567 0.296058 0.311457 0.325355 0.331615 0.350035 0.357287 0.361573 0.366880 0.387047 0.401376 0.410903 0.419209 0.420229 0.432673 0.460158 0.472779 0.483643 0.489950 0.520314 0.528861 0.543587 0.546727 0.574948 0.587277 0.601461 0.635824 0.683182 0.748385 0.770241 0.801584 0.850918 0.875261 0.885475 0.890072 0.918024 0.937186 0.975040 0.992790 1.002376 1.026775 1.052036 1.058745 1.078085 1.086789 1.098135 1.120801 1.148191 1.196551 1.215042 1.236879 1.271310 1.274997 1.324274 1.406881 1.427199 1.684252 22.345739 22.470211 22.563257 22.594724 22.617498 22.637640 22.657763 22.676234 22.703882 22.727345 41.557273 29.117063 15.955791 15.955290 15.958072 15.955188 15.957227 15.956515 15.955165 15.955995 15.955568 15.956117 2.616902 1.417571 1.512655 1.465665 1.530614 1.408175 1.499840 1.406823 1.487165 1.304286 1.259962 1.101645 1.209329 1.243126 1.118629 1.135569 1.195841 1.018184 1.110969 1.856541 1.182285 1.239742 1.298743 1.291365 1.573463 1.394248 1.447163 1.276568 1.207654 2.298829 1.776687 1.363084 1.684013 1.126286 1.103784 1.132975 1.088739 1.080835 1.062470 1.183039 1.212536 1.040787 1.148612 1.109414 1.113835 1.105335 1.031513 1.167565 1.535143 1.441506 1.323290 1.089737 1.410549 1.485671 1.406199 1.355801 1.484754 1.482495 1.169570 1.651304 1.313272 1.600034 1.607728 1.894227 1.747889 1.659500 2.067942 1.831246 1.887421 1.877080 1.524152 1.887975 1.977961 1.750782 2.059216 2.247703 1.639665 2.221458 2.011277 2.717781 2.379127 1.947326 2.797635 1.820149 2.732882 2.433004 2.105884 2.104069 2.181780 2.580801 2.449415 2.917001 2.948383 2.821018 3.112481 3.123079 2.965423 3.009563 3.108496 2.762342 2.954882 2.631358 2.561110 2.600409 2.636695 2.739778 2.716105 2.712347 2.592286 2.659415 2.595713 2.617195 2.724098 2.815358 2.879535 5.185344 57.413659 57.406331 57.405861 57.409391 57.395054 57.392217 57.395645 57.391360 57.391646 57.383777 105.843572 4.615750873766D+02 PT2159S 2017-04-14T22:18:47.000+02:00 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.184216 -0.202919 -0.562142 -0.505845 0.535247 0.032786 -0.329798 0.309916 -0.837787 -0.789387 -0.756759 0.241674 0.259763 0.250353 0.227666 0.251752 0.226557 0.231597 0.227408 0.230973 0.213024 0.242508 0.244167 0.225551 0.217912 0.00000 -9.91960 -9.91306 -9.90539 -9.89416 -9.88990 -9.88911 -0.93985 -0.77754 -0.73488 -0.68990 -0.66761 -0.62361 -0.61257 -0.55874 -0.54483 -0.47400 -0.45312 -0.43417 -0.41859 -0.40403 -0.39114 -0.38282 -0.37937 -0.36762 -0.36290 -0.35151 -0.33620 -0.33372 -0.32545 -0.31928 -0.30039 -0.29721 -0.28799 -0.23083 -0.22173 -0.19355 -0.09009 -0.02353 0.01643 0.07840 0.09365 0.09744 0.10407 0.11338 0.11680 0.12968 0.13906 0.14246 0.14788 0.15459 0.16049 0.16648 0.17477 0.17980 0.18486 0.19509 0.20167 0.21426 0.22486 0.24312 0.24878 0.25130 0.26331 0.27174 0.27806 0.28857 0.29606 0.31146 0.32536 0.33162 0.35004 0.35729 0.36157 0.36688 0.38705 0.40138 0.41090 0.41921 0.42023 0.43267 0.46016 0.47278 0.48364 0.48995 0.52031 0.52886 0.54359 0.54673 0.57495 0.58728 0.60146 0.63582 0.68318 0.74838 0.77024 0.80158 0.85092 0.87526 0.88547 0.89007 0.91802 0.93719 0.97504 0.99279 1.00238 1.02678 1.05204 1.05875 1.07808 1.08679 1.09813 1.12080 1.14819 1.19655 1.21504 1.23688 1.27131 1.27500 1.32427 1.40688 1.42720 1.68425 22.34574 22.47021 22.56326 22.59472 22.61750 22.63764 22.65776 22.67623 22.70388 22.72735 41.55727 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74698 -9.98122 -9.92497 -9.92127 -9.91992 -9.91960 -9.91306 -9.90539 -9.89416 -9.88990 -9.88911 -0.93985 -0.77754 -0.73488 -0.68990 -0.66761 -0.62361 -0.61257 -0.55874 -0.54483 -0.47400 -0.45312 -0.43417 -0.41859 -0.40403 -0.39114 -0.38282 -0.37937 -0.36762 -0.36290 -0.35151 -0.33620 -0.33372 -0.32545 -0.31928 -0.30039 -0.29721 -0.28799 -0.23083 -0.22173 -0.19355 -0.09009 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0.03113 0.00479 -0.05331 0.04765 -0.05531 -0.04476 -0.06392 0.08574 0.03663 0.00964 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13255 0.85914 0.97710 0.86498 1.24888 1.15210 0.96086 0.37176 0.30386 0.33976 1.17432 0.81405 0.72235 0.61378 0.86635 0.85140 0.90468 0.04603 0.01128 0.15529 1.17427 0.81409 0.72416 0.66262 0.85953 0.89380 0.92638 0.10309 0.13689 0.25619 1.17424 0.81418 0.72304 0.66260 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-0.551018 -0.488292 0.499520 0.037914 -0.324525 0.313206 -0.825587 -0.779475 -0.731793 0.218433 0.245550 0.253618 0.236771 0.222806 0.221055 0.233229 0.223334 0.228844 0.209644 0.242983 0.243407 0.217844 0.223039 0.00000 -6.98802767e-01 -1.06807656e+00 3.58427378e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7762 -2.7148 0.9110 3.3697 -68.0234 -70.1064 -67.0096 -8.6916 3.2291 0.6031 0.3564 -1.7266 1.3702 -8.6916 3.2291 0.6031 5.6105 -3.8666 11.3208 -4.8977 -6.7306 8.0443 1.9261 1.8753 13.7916 9.3953 -2007.5493 -558.0379 -241.2353 -31.7885 54.5749 -20.9353 92.6603 52.9058 89.5800 -473.4314 -395.4348 -137.6131 32.7280 32.2700 11.5774 0 -464.0300453 9.872E-9 1.184E-5 0.2649682,-1.283675,1.0187068,-6.4619602,2.400761,0.4483682 C01 [X(C10H14O1)] -0.6988028 -1.0680766 0.3584274 @ -0.000009387 -0.000027083 0.000003503 -0.000020057 0.000015436 0.000004455 0.000004983 0.000019953 0.000004115 0.000004490 0.000000041 0.000003386 0.000003660 -0.000043078 -0.000015814 0.000010928 0.000045583 -0.000014271 0.000002705 0.000005034 -0.000017695 0.000002696 -0.000023093 0.000015461 0.000011990 0.000003981 0.000029046 -0.000005980 0.000010289 0.000007633 -0.000013077 -0.000006968 -0.000004454 0.000004173 -0.000001355 0.000001691 -0.000000607 -0.000016249 0.000006848 0.000011270 -0.000003071 0.000006289 -0.000005246 0.000002943 -0.000009435 0.000009107 -0.000000476 -0.000009018 -0.000001747 -0.000000665 0.000003083 -0.000012869 0.000010439 -0.000005184 0.000001081 0.000003113 0.000001630 0.000004198 0.000005004 0.000002750 0.000002565 -0.000000816 -0.000000652 -0.000001239 0.000000747 -0.000007086 0.000000026 -0.000009650 -0.000004954 0.000002678 0.000003601 0.000000220 -0.000006340 0.000006339 -0.000001547 136.1064 AuxInfo=1/0/N:11,9,10,7,4,3,5,8,2,6,1/CRV:1.3,4.3,7.3,8.3,10.3,11.1/rA:25O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s5;s8;s5;s2;s3;s3;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000007439 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,9,10,7,4,3,5,8,2,6,1/CRV:1.3,4.3,7.3,8.3,10.3,11.1/rA:25O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s5;s8;s5;s2;s3;s3;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25207.inp" -scrdir="/scratch/" chk=000007439-Freq.chk nprocshared=8 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 000007439 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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| 0.000161 0.000051 0.035791 0.010544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.862713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 594.1172499674 138 320 138 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 136.1064 AuxInfo=1/0/N:11,9,10,7,4,3,5,8,2,6,1/CRV:1.3,4.3,7.3,8.3,10.3,11.1/rA:25O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s5;s8;s5;s2;s3;s3;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.703483 0.000000 2.441049 1.556371 0.000000 4.229278 1.545587 2.518794 0.000000 4.940463 1.531250 2.560684 2.594114 0.000000 1.268897 2.571564 1.531912 2.960644 3.928338 0.000000 3.628456 2.538044 2.884622 1.513888 3.925116 2.473131 0.000000 2.408831 2.932521 2.590978 2.553898 4.439192 1.493632 1.371111 0.000000 5.263745 2.583218 3.136685 3.966090 1.521638 4.527200 5.120409 5.358763 0.000000 2.850900 4.422052 3.960942 3.960831 5.940441 2.564593 2.542790 1.513077 6.791581 0.000000 6.045707 2.548695 3.625549 2.949257 1.360511 4.950234 4.448670 5.236354 2.508402 6.738385 0.000000 3.777331 1.113299 2.157370 2.155153 2.140250 2.776413 2.790694 3.056552 2.759039 4.396812 3.256771 0.000000 2.946495 2.184941 1.110823 2.779315 2.826956 2.152811 3.244241 3.066543 3.540447 4.388754 3.577958 3.078538 0.000000 2.562110 2.224432 1.103221 3.502716 2.810597 2.140717 3.905819 3.458215 2.805566 4.686936 4.028580 2.534552 1.779856 0.000000 5.200429 2.192873 3.490807 1.106857 2.868676 3.944515 2.156884 3.379884 4.249797 4.653118 2.947802 2.481652 3.815297 4.370329 0.000000 4.662573 2.186438 2.842491 1.112510 2.822526 3.435485 2.148521 3.121644 4.286249 4.477395 2.798979 3.082392 2.648044 3.856872 1.770943 0.000000 4.530667 3.510281 3.982289 2.236750 4.795871 3.472474 1.099942 2.130519 6.065291 2.753151 5.133413 3.674725 4.273493 5.004536 2.457852 2.715422 0.000000 4.827034 2.931325 2.898257 4.387857 2.187473 4.296236 5.381732 5.378393 1.106963 6.755026 3.209084 3.220288 3.189892 2.272849 4.900122 4.613717 6.412828 0.000000 5.249147 2.804222 3.433503 4.227292 2.180203 4.589070 5.214608 5.375216 1.107687 6.714399 3.278428 2.519076 4.114328 3.016027 4.409864 4.792912 6.129064 1.777279 0.000000 6.341499 3.529029 4.165775 4.761148 2.180320 5.599667 6.040512 6.390857 1.102961 7.846939 2.628443 3.736692 4.421231 3.839955 4.899625 4.959623 6.929538 1.783498 1.790727 0.000000 3.940144 4.957819 4.763063 4.191760 6.458403 3.506853 2.678429 2.174808 7.448024 1.103529 7.110994 4.919029 5.144365 5.587537 4.691107 4.684880 2.423968 7.533537 7.366298 8.463826 0.000000 2.812850 5.014972 4.265512 4.601568 6.478712 2.835461 3.270003 2.166987 7.300412 1.105159 7.256576 5.148086 4.485859 4.942291 5.419368 4.914243 3.521903 7.119860 7.325806 8.355264 1.798286 0.000000 2.823914 4.790346 4.304737 4.590042 6.309618 2.848620 3.269718 2.165298 6.967164 1.105124 7.252860 4.532286 4.923448 4.827766 5.219702 5.263461 3.536992 6.908800 6.729324 8.051078 1.796460 1.764605 0.000000 6.964753 3.548289 4.526817 4.043086 2.142773 5.932456 5.544635 6.310902 2.731897 7.817904 1.096297 4.163044 4.424303 4.757988 3.961777 3.839779 6.212380 3.440616 3.567782 2.385934 8.206353 8.317461 8.308094 0.000000 6.247316 2.822166 3.930527 2.608399 2.159744 5.062876 4.086377 5.070783 3.526308 6.518419 1.094639 3.610276 3.765076 4.574198 2.479112 2.212814 4.596014 4.169155 4.218364 3.721822 6.748386 7.031007 7.158879 1.859124 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:11,9,10,7,4,3,5,8,2,6,1/CRV:1.3,4.3,7.3,8.3,10.3,11.1/rA:25O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s5;s8;s5;s2;s3;s3;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1575995 0.6697117 0.5387025 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= 4465 NPrTT= 22428 LenC2= 4259 LenP2D= 15015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.23D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.767781510222 -463.858121102964 -0.090339592742 -463.912007992000 -0.053886889037 -463.454814851335 0.457193140666 -463.990091067601 -0.535276216266 -464.029108585109 -0.039017517509 -464.029732476094 -0.000623890985 -464.029808696481 -0.000076220387 -464.029822259669 -0.000013563188 -464.030053656610 -0.000231396941 -464.030052737969 0.000000918640 -464.030053908884 -0.000001170915 -464.030053905756 0.000000003128 -464.030053949951 -0.000000044195 -464.030053951265 -0.000000001314 -464.030053951298 -0.000000000033 -464.030053951306 -0.000000000008 -464.030053951299 0.000000000007 -464.030053951 18 4.615750155887e+02 -2.267097774916e+03 7.473754554087e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 2818572288 MDV= 2772495957 LenX= 2772495957 LenY= 2772476472 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348519. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.00D+02 8.18D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 3.40D+01 1.05D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.02D-01 2.98D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 2.20D-05 4.62D-04. 36 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 1.41D-09 4.24D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 6.69D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.965 -13.984 117.706 -5.859 3.482 72.328 201.506 -65.589 258.332 -14.010 9.889 124.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT653S 2017-04-14T22:20:12.000+02:00 -18.74699 -9.98123 -9.92499 -9.92128 -9.91994 -9.91959 -9.91306 -9.90539 -9.89416 -9.88990 -9.88911 -0.93985 -0.77754 -0.73488 -0.68990 -0.66761 -0.62361 -0.61258 -0.55874 -0.54483 -0.47400 -0.45312 -0.43417 -0.41859 -0.40403 -0.39115 -0.38282 -0.37937 -0.36762 -0.36290 -0.35151 -0.33621 -0.33372 -0.32545 -0.31928 -0.30039 -0.29721 -0.28799 -0.23084 -0.22173 -0.19355 -0.09010 -0.02353 0.01643 0.07841 0.09366 0.09743 0.10408 0.11338 0.11681 0.12969 0.13907 0.14247 0.14789 0.15458 0.16049 0.16647 0.17477 0.17981 0.18486 0.19509 0.20166 0.21428 0.22486 0.24312 0.24877 0.25131 0.26331 0.27174 0.27805 0.28857 0.29607 0.31143 0.32534 0.33160 0.35006 0.35726 0.36157 0.36687 0.38706 0.40136 0.41089 0.41920 0.42023 0.43265 0.46017 0.47276 0.48364 0.48997 0.52032 0.52886 0.54359 0.54673 0.57494 0.58729 0.60148 0.63581 0.68320 0.74840 0.77023 0.80153 0.85089 0.87526 0.88547 0.89005 0.91802 0.93720 0.97504 0.99278 1.00237 1.02677 1.05204 1.05875 1.07808 1.08680 1.09813 1.12081 1.14818 1.19656 1.21506 1.23687 1.27131 1.27498 1.32427 1.40689 1.42720 1.68426 22.34573 22.47021 22.56325 22.59472 22.61750 22.63764 22.65776 22.67623 22.70388 22.72733 41.55728 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.210962 -0.159424 -0.550964 -0.488324 0.499510 0.037940 -0.324518 0.313196 -0.825635 -0.779525 -0.731756 0.218374 0.245515 0.253605 0.236768 0.222807 0.221036 0.233243 0.223344 0.228852 0.209640 0.242997 0.243408 0.217836 0.223038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.210962 0.058950 -0.051844 -0.028749 0.499510 0.037940 -0.103482 0.313196 -0.140197 -0.083481 -0.290882 0.00000 7.03570233e-01 -1.11247055e+00 1.58686954e-01 1.32964505e+02 -1.39843090e+01 1.17706250e+02 -5.85923703e+00 3.48183949e+00 7.23276794e+01 -11.3462 -1.2406 -0.0003 0.0002 0.0008 12.6088 34.8031 82.3861 98.1410 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 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 34.3915 82.3572 98.1392 132.2019 154.3063 188.3199 257.0505 286.1993 297.4754 314.7227 330.8900 425.6828 433.5120 479.0467 511.9626 553.1404 624.4189 662.0416 692.6495 722.3909 804.2336 862.3518 890.9132 898.0021 926.5786 957.4115 981.0904 991.4855 1030.7301 1046.7620 1056.0781 1062.8450 1111.2966 1130.9049 1139.4503 1206.4218 1240.6075 1254.9246 1268.0806 1297.2753 1310.1789 1362.0486 1366.5738 1396.0821 1399.5459 1425.6320 1437.2720 1450.4108 1455.9466 1467.1258 1467.9372 1478.2638 1579.3199 1650.4774 1662.9619 2935.1000 2949.4710 2970.1555 2971.0219 2986.7468 3022.7866 3043.9342 3069.0072 3072.4843 3088.9055 3092.9260 3098.8318 3099.7114 3197.4512 2.7919 3.0231 3.2893 1.0321 1.7861 1.5610 2.8141 3.2029 2.7671 2.6483 2.9395 3.6985 2.7020 3.0657 2.7908 2.8248 3.0418 2.7828 2.6642 1.5174 1.2891 2.8342 2.3987 1.5919 1.3265 1.9666 1.8460 1.4958 1.8796 1.4949 1.7386 1.7600 2.4740 2.7550 1.3596 1.3514 1.9656 1.6962 1.3007 1.5884 1.4218 1.8636 2.6332 1.2177 1.2606 1.1811 1.0886 1.0453 1.0988 1.0516 1.0672 1.0605 10.1506 6.3647 4.9889 1.0772 1.0684 1.0415 1.0628 1.0360 1.0931 1.0966 1.0967 1.0935 1.0981 1.1004 1.0912 1.0637 1.1131 0.0019 0.0121 0.0187 0.0106 0.0251 0.0326 0.1096 0.1546 0.1443 0.1545 0.1896 0.3949 0.2992 0.4145 0.4310 0.5092 0.6988 0.7186 0.7531 0.4665 0.4912 1.2418 1.1218 0.7564 0.6710 1.0621 1.0469 0.8663 1.1766 0.9651 1.1425 1.1714 1.8002 2.0760 1.0401 1.1588 1.7824 1.5739 1.2323 1.5750 1.4379 2.0370 2.8973 1.3983 1.4548 1.4144 1.3249 1.2956 1.3723 1.3337 1.3549 1.3654 14.9170 10.2151 8.1286 5.4678 5.4764 5.4131 5.5275 5.4452 5.8846 5.9865 6.0858 6.0820 6.1729 6.2023 6.1738 6.0217 6.7049 1.4938 0.8047 2.8938 0.5566 0.5173 1.1290 0.8698 4.8108 3.1348 3.0281 1.6143 5.3950 0.1247 7.0502 4.0178 5.4901 0.4578 0.7907 2.4451 2.7822 6.9583 0.2461 4.4158 9.5730 67.1866 4.9280 0.9407 7.0476 7.0696 4.0212 7.9983 7.2394 33.3884 17.5360 6.2353 1.3918 18.7991 2.9401 5.7609 10.0201 5.1704 0.7847 40.9049 23.9526 17.3552 4.4847 8.8685 11.2867 14.4843 15.9029 8.1635 22.0741 188.4042 28.7837 22.9466 3.4812 25.0836 21.9274 20.2387 23.0483 23.1590 24.5449 14.8312 17.5412 28.6079 6.4346 41.3149 8.4872 25.8932 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 0.14 0.00 -0.01 0.00 0.00 0.03 0.06 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.01 0.06 0.00 -0.01 -0.08 0.00 0.00 -0.04 -0.03 0.09 -0.23 -0.01 -0.02 -0.07 0.03 -0.10 0.20 0.02 -0.05 0.02 0.00 0.08 0.05 0.00 0.01 0.11 -0.02 -0.02 -0.05 0.03 0.03 -0.04 -0.01 -0.02 -0.15 0.10 -0.05 -0.50 -0.18 0.37 -0.32 -0.02 0.03 -0.05 -0.01 -0.03 -0.15 0.01 0.04 -0.06 -0.03 -0.07 -0.04 0.03 -0.11 0.21 0.05 -0.17 0.35 0.02 0.02 0.13 0.02 0.03 0.07 -0.01 -0.02 0.01 0.01 0.00 0.21 0.00 0.01 -0.04 0.00 0.00 0.04 0.00 0.01 0.09 -0.02 -0.01 -0.04 0.06 -0.01 -0.06 -0.04 -0.04 -0.26 -0.05 0.02 -0.13 0.07 0.13 0.06 -0.03 -0.10 0.02 0.01 -0.01 -0.06 -0.03 0.08 0.33 0.06 -0.13 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