Gaussian 09 GINC-KIMIK2106 CBGUSER 000123049 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.13530639999993 0 1 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,4,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23116.inp" -scrdir="/scratch/" chk=000123049.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 000123049 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 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 4 26 5 6 17 7 9 8 10 11 18 12 19 13 20 14 21 15 22 16 23 15 24 16 25 1.3396 1.3396 1.4385 0.9722 1.4914 1.5257 1.0982 1.3948 1.3948 1.3781 1.378 1.3949 1.0868 1.3949 1.0857 1.3948 1.0843 1.395 1.0855 1.3948 1.0861 1.3948 1.0861 1.395 1.086 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 6 4 4 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 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 15 15 15 16 16 16 26 5 6 17 6 17 17 7 9 9 8 10 10 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 15 24 24 16 25 25 11 13 13 12 14 14 108.6025 110.9604 110.794 104.8271 113.7027 109.2445 106.8331 119.9908 120.014 119.9952 118.7569 118.7806 122.4625 120.0074 120.7761 119.2163 118.7689 121.6513 119.5798 120.0001 122.6614 117.3268 118.767 122.4539 118.7768 119.9967 120.024 119.9792 120.0028 120.0187 119.9785 120.0035 120.0529 119.943 120.0032 120.0288 119.9678 119.9929 120.0099 119.9971 119.993 120.0113 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 3 3 6 6 17 17 3 3 5 5 17 17 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 18 18 6 6 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 3 3 3 4 4 4 4 4 4 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 5 6 17 7 9 7 9 7 9 8 10 8 10 8 10 11 18 11 18 13 20 13 20 12 19 12 19 14 21 14 21 15 22 15 22 16 23 16 23 15 24 15 24 16 25 16 25 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 12 29.1559 156.4523 -88.6527 -90.0457 90.0083 144.2666 -35.6794 25.041 -154.905 149.9606 -29.9998 -84.2635 95.7761 36.3275 -143.6329 -179.9386 0.1916 0.0073 -179.8624 179.9549 -1.3273 0.0089 178.7268 -179.9465 0.1365 0.0123 -179.9047 179.9567 -0.6037 -0.0021 179.4375 -0.0099 -179.9511 179.8618 -0.0794 -0.0107 -179.9624 179.9081 -0.0436 -0.0225 179.7121 -178.8075 0.9271 -0.0098 179.8502 -179.4703 0.3897 -179.9107 -0.0037 0.0305 179.9375 -179.9156 -0.0008 0.0361 179.9509 179.9269 0.0199 0.192 -179.715 179.926 0.0112 0.0659 -179.8489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 35346 LenC2= 6124 LenP2D= 20886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.69D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00476 0.00752 0.01587 0.01648 0.02137 0.02144 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02173 0.02181 0.02256 0.02267 0.02309 0.02425 0.05920 0.06984 0.08525 0.14914 0.15966 0.15991 0.16000 0.16001 0.16004 0.16008 0.16129 0.16411 0.19448 0.20400 0.21528 0.21998 0.22078 0.23020 0.23774 0.24095 0.24837 0.24994 0.25020 0.26073 0.31725 0.33800 0.34067 0.35190 0.35247 0.35269 0.35277 0.35279 0.35390 0.35494 0.35738 0.39455 0.42094 0.42386 0.42603 0.42925 0.45560 0.46296 0.46463 0.46527 0.46674 0.47023 0.48387 0.49049 0.52328 0.53791 0.57303 RFO step: Lambda=-1.49766557D-07. 1 2 3 0.00274258 0.00000320 0.00000000 0.00000210 0.00000050 0.00000050 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 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 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 2.66253 2.66703 2.79482 1.87125 2.88728 2.89294 2.10411 2.67542 2.68326 2.67980 2.67491 2.67256 2.07290 2.66696 2.07122 2.66272 2.06922 2.67111 2.06437 2.65325 2.06666 2.65675 2.06695 2.66112 2.06713 2.65294 2.06721 1.89329 1.93236 1.86515 1.90114 1.98754 1.88348 1.89255 2.10481 2.09671 2.08124 2.08842 2.11171 2.08253 2.11140 2.09014 2.08165 2.10979 2.09259 2.08073 2.10765 2.07982 2.09572 2.10553 2.07438 2.10327 2.05801 2.12835 2.09682 2.06101 2.12562 2.09655 2.06263 2.12732 2.09323 2.06529 2.12272 2.09517 2.07006 2.06769 2.14543 2.06851 2.07246 2.14221 0.87823 3.05172 -1.19022 -2.04671 1.06326 2.13442 -1.03879 0.03242 -3.14079 -3.02323 0.15368 -0.88386 2.29305 1.21304 -1.89324 3.11298 -0.02750 0.00273 -3.13776 -3.11042 0.03062 -0.00001 3.14103 -3.10779 0.04684 -0.00092 -3.12948 3.11177 -0.03473 0.00537 -3.14113 -0.00360 3.14057 3.13689 -0.00212 -0.00224 -3.13906 3.12640 -0.01042 -0.00168 -3.14127 3.14047 0.00088 -0.00647 3.13770 3.14012 0.00110 -3.13945 0.00186 -0.00039 3.14092 -3.13954 0.00106 -0.00264 3.13797 -3.14113 0.00075 -0.00150 3.14038 -3.13933 0.00325 -0.00027 -3.14087 0.00014 0.00014 0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00007 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00024 0.00024 0.00010 0.00001 0.00011 -0.00017 -0.00006 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00013 0.00005 -0.00003 -0.00003 -0.00008 -0.00003 -0.00010 -0.00002 -0.00002 -0.00003 0.00001 0.00011 -0.00012 -0.00028 0.00013 -0.00004 0.00019 -0.00007 0.00000 0.00008 0.00028 -0.00028 0.00000 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00005 -0.00010 0.00015 0.00003 -0.00019 0.00017 -0.00008 0.00009 -0.00001 -0.00008 0.00004 0.00004 -0.00006 0.00008 -0.00002 -0.00008 0.00008 0.00000 -0.00006 -0.00007 0.00014 -0.00002 -0.00012 0.00013 -0.00130 -0.00115 -0.00113 -0.00237 -0.00204 -0.00238 -0.00205 -0.00268 -0.00235 0.00099 0.00096 0.00112 0.00109 0.00129 0.00126 0.00029 0.00033 -0.00003 0.00001 -0.00033 -0.00012 -0.00001 0.00020 -0.00010 -0.00051 -0.00007 -0.00048 0.00019 0.00022 0.00015 0.00018 -0.00004 0.00004 -0.00009 -0.00001 -0.00015 -0.00011 0.00026 0.00029 0.00012 0.00001 -0.00009 -0.00020 0.00000 -0.00003 -0.00003 -0.00005 0.00011 0.00017 0.00003 0.00009 0.00026 0.00031 0.00022 0.00027 -0.00015 -0.00021 -0.00004 -0.00009 -0.00018 -0.00023 -0.00016 -0.00021 0.00012 0.00012 0.00002 -0.00004 -0.00011 0.00015 0.00003 0.00000 -0.00001 -0.00011 0.00005 0.00002 -0.00002 0.00007 0.00001 0.00005 0.00000 0.00005 -0.00007 -0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00029 -0.00001 0.00013 -0.00003 -0.00014 0.00002 0.00003 0.00006 -0.00010 0.00004 -0.00017 0.00011 0.00006 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00012 -0.00011 -0.00004 0.00010 -0.00005 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00006 -0.00004 -0.00005 -0.00001 0.00005 -0.00002 -0.00001 0.00003 -0.00209 -0.00218 -0.00209 -0.00148 -0.00121 -0.00155 -0.00127 -0.00151 -0.00123 0.00062 0.00068 0.00061 0.00068 0.00056 0.00063 0.00058 0.00063 0.00030 0.00035 -0.00043 -0.00040 -0.00015 -0.00012 0.00033 0.00056 0.00027 0.00050 -0.00019 -0.00053 -0.00012 -0.00046 -0.00008 -0.00003 -0.00013 -0.00008 -0.00007 0.00009 -0.00029 -0.00013 -0.00021 0.00004 -0.00024 0.00001 -0.00023 -0.00004 0.00012 0.00031 0.00011 -0.00030 0.00006 -0.00035 0.00013 -0.00030 -0.00003 -0.00045 0.00003 0.00044 -0.00021 0.00020 0.00002 0.00044 -0.00016 0.00026 0.00036 0.00036 0.00013 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00014 0.00010 0.00000 -0.00004 0.00008 -0.00002 0.00006 -0.00003 -0.00008 -0.00002 -0.00004 -0.00003 -0.00013 -0.00003 -0.00011 -0.00002 -0.00001 -0.00003 -0.00028 0.00010 0.00001 -0.00031 -0.00001 -0.00003 0.00022 -0.00001 -0.00009 0.00012 0.00011 -0.00017 0.00005 -0.00006 -0.00003 0.00009 -0.00002 0.00003 0.00000 -0.00006 0.00003 0.00004 -0.00002 -0.00010 0.00011 -0.00009 0.00011 -0.00003 -0.00008 0.00002 0.00006 -0.00009 0.00009 0.00000 -0.00009 0.00014 -0.00005 -0.00011 -0.00008 0.00019 -0.00003 -0.00013 0.00016 -0.00339 -0.00333 -0.00322 -0.00385 -0.00325 -0.00393 -0.00333 -0.00419 -0.00359 0.00161 0.00164 0.00173 0.00177 0.00185 0.00189 0.00087 0.00096 0.00027 0.00036 -0.00076 -0.00052 -0.00016 0.00007 0.00023 0.00005 0.00019 0.00001 0.00000 -0.00031 0.00004 -0.00028 -0.00013 0.00001 -0.00022 -0.00008 -0.00022 -0.00002 -0.00004 0.00016 -0.00008 0.00005 -0.00032 -0.00019 -0.00023 -0.00007 0.00009 0.00025 0.00023 -0.00013 0.00009 -0.00026 0.00038 0.00001 0.00019 -0.00018 -0.00012 0.00023 -0.00025 0.00010 -0.00016 0.00021 -0.00032 0.00005 2.66290 2.66739 2.79494 1.87122 2.88728 2.89292 2.10408 2.67541 2.68324 2.67966 2.67502 2.67256 2.07286 2.66704 2.07120 2.66278 2.06919 2.67103 2.06434 2.65321 2.06663 2.65662 2.06692 2.66101 2.06711 2.65293 2.06718 1.89301 1.93246 1.86516 1.90083 1.98753 1.88346 1.89278 2.10480 2.09662 2.08136 2.08853 2.11154 2.08258 2.11134 2.09011 2.08174 2.10977 2.09262 2.08073 2.10759 2.07984 2.09576 2.10551 2.07428 2.10338 2.05792 2.12847 2.09679 2.06093 2.12564 2.09661 2.06254 2.12741 2.09323 2.06520 2.12286 2.09512 2.06995 2.06761 2.14562 2.06848 2.07233 2.14237 0.87484 3.04839 -1.19344 -2.05057 1.06001 2.13048 -1.04212 0.02823 3.13881 -3.02163 0.15532 -0.88213 2.29481 1.21489 -1.89135 3.11385 -0.02654 0.00300 -3.13739 -3.11118 0.03010 -0.00018 3.14110 -3.10756 0.04689 -0.00073 -3.12947 3.11177 -0.03504 0.00541 -3.14140 -0.00373 3.14058 3.13667 -0.00221 -0.00245 -3.13908 3.12637 -0.01026 -0.00176 -3.14122 3.14015 0.00069 -0.00670 3.13763 3.14020 0.00135 -3.13922 0.00173 -0.00029 3.14066 -3.13916 0.00108 -0.00245 3.13778 -3.14125 0.00098 -0.00175 3.14048 -3.13949 0.00346 -0.00059 -3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000023 0.008352 0.002742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.169136e-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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 4 26 5 6 17 7 9 8 10 11 18 12 19 13 20 14 21 15 22 16 23 15 24 16 25 1.409 1.4113 1.479 0.9902 1.5279 1.5309 1.1134 1.4158 1.4199 1.4181 1.4155 1.4143 1.0969 1.4113 1.096 1.4091 1.095 1.4135 1.0924 1.404 1.0936 1.4059 1.0938 1.4082 1.0939 1.4039 1.0939 -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 = -0.0001|-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 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 4 3 3 3 5 5 6 4 4 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 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 15 15 15 16 16 16 26 5 6 17 6 17 17 7 9 9 8 10 10 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 15 24 24 16 25 25 11 13 13 12 14 14 108.4778 110.7161 106.8651 108.9272 113.8776 107.9156 108.4353 120.5964 120.1329 119.2462 119.6577 120.9918 119.3199 120.9743 119.7561 119.2696 120.8819 119.8967 119.2173 120.7594 119.1647 120.0759 120.6377 118.8532 120.5085 117.9153 121.9456 120.139 118.0873 121.7888 120.1234 118.1802 121.8867 119.9331 118.3324 121.6231 120.0444 118.6057 118.47 122.9243 118.517 118.7431 122.7398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 3 3 6 6 17 17 3 3 5 5 17 17 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 18 18 6 6 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 3 3 3 4 4 4 4 4 4 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 5 6 17 7 9 7 9 7 9 8 10 8 10 8 10 11 18 11 18 13 20 13 20 12 19 12 19 14 21 14 21 15 22 15 22 16 23 16 23 15 24 15 24 16 25 16 25 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 50.3187 174.8506 -68.1945 -117.2681 60.9205 122.293 -59.5184 1.8575 180.046 -173.2185 8.8049 -50.6416 131.3819 69.5019 -108.4747 178.3607 -1.5758 0.1562 -179.7803 -178.2137 1.7546 -0.0007 179.9676 -178.0635 2.6836 -0.0529 -179.3058 178.2912 -1.9901 0.3079 -179.9734 -0.2061 179.9416 179.7306 -0.1216 -0.1283 -179.8548 179.1297 -0.5969 -0.0963 -179.9815 179.9356 0.0505 -0.3706 179.7769 179.9154 0.0629 -179.8772 0.1066 -0.0221 179.9617 -179.8825 0.0609 -0.1512 179.7922 -179.9734 0.0428 -0.0859 179.9303 -179.8705 0.1863 -0.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.13530639999993 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,4,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.412845 0.000000 6.281140 6.277376 0.000000 5.620828 5.620880 1.438512 0.000000 4.129436 6.368815 2.414223 1.491392 0.000000 6.388723 4.095210 2.440339 1.525670 2.526120 0.000000 3.638209 7.604666 3.251753 2.499903 1.394843 3.741879 0.000000 6.818048 3.638243 3.656176 2.499976 3.281563 1.378106 4.265690 0.000000 3.638464 6.135743 3.251732 2.500199 1.394847 2.919375 2.415883 3.678985 0.000000 6.999554 3.638482 2.782621 2.500213 3.381152 1.378025 4.729794 2.415940 3.363329 0.000000 2.368115 8.496263 4.479485 3.781838 2.416109 4.874864 1.394935 5.328243 2.789788 5.761145 0.000000 7.800868 2.368099 4.779565 3.781879 4.527363 2.386514 5.586726 1.394945 4.641381 2.789760 6.555284 0.000000 2.368497 7.211301 4.479235 3.781889 2.415942 4.276048 2.789588 4.871254 1.394841 4.704292 2.415948 5.770879 0.000000 7.959855 2.368401 4.149692 3.782027 4.599990 2.386440 5.948582 2.789692 4.395266 1.394967 6.911664 2.415899 5.630510 0.000000 1.339610 8.323004 4.981030 4.281219 2.789827 5.089766 2.415912 5.581802 2.416092 5.750702 1.394765 6.634557 1.394971 6.777144 0.000000 8.324096 1.339553 4.977021 4.281327 5.068815 2.755657 6.309234 2.416027 4.943122 2.416134 7.256885 1.394803 6.106565 1.394899 7.169672 0.000000 6.071668 6.030907 2.020888 1.098230 2.123689 2.122310 2.601987 2.608033 3.363055 3.300644 3.978830 3.967356 4.513330 4.453368 4.757189 4.717560 0.000000 4.511114 8.032524 3.342256 2.720090 2.162886 4.081177 1.086804 4.513451 3.405957 5.177957 2.146381 5.895800 3.876318 6.418729 3.395456 6.721234 2.399246 0.000000 6.646658 4.513877 4.016763 2.713493 3.312887 2.156000 3.970752 1.085742 3.940519 3.402643 5.011081 2.149414 4.987223 3.875412 5.446415 3.397057 2.444915 4.065867 0.000000 4.489755 5.366355 3.365926 2.752300 2.180307 2.661794 3.415504 3.510605 1.084299 2.691928 3.873103 4.219816 2.123650 3.567621 3.379813 4.243703 3.755205 4.327640 4.050102 0.000000 6.979567 4.505837 2.489183 2.727815 3.497302 2.163942 4.828910 3.407669 3.405768 1.085494 5.811661 3.875049 4.696179 2.140590 5.757033 3.391373 3.657153 5.305769 4.311612 2.712342 0.000000 2.616359 9.478903 5.288720 4.652761 3.400482 5.823301 2.154446 6.195871 3.875899 6.776432 1.086111 7.451916 3.400080 7.941092 2.153817 8.238158 4.669458 2.468877 5.749617 4.959123 6.827769 0.000000 8.347182 2.616328 5.738892 4.652733 5.313682 3.373940 6.234020 2.154349 5.452734 3.875811 7.140578 1.086051 6.469797 3.399968 7.244670 2.153793 4.673168 6.485874 2.474242 5.111228 4.961080 7.967526 0.000000 2.616219 7.347400 5.287744 4.653142 3.400427 4.916883 3.875570 5.488138 2.154567 5.124095 3.399685 6.193774 1.085989 5.873459 2.153516 6.368058 5.466466 4.962287 5.714618 2.436629 5.076567 4.296327 6.876044 0.000000 8.609089 2.616577 4.789145 4.653050 5.423169 3.373900 6.803153 3.875709 5.076388 2.154450 7.714638 3.399850 6.245059 1.086019 7.474941 2.153740 5.396296 7.315636 4.961425 4.133379 2.461039 8.767282 4.296499 6.355426 0.000000 5.838772 7.166504 0.972177 1.976533 2.399059 3.246233 2.919648 4.423563 3.269799 3.618816 4.028718 5.617432 4.288996 5.008364 4.600675 5.857798 2.459607 2.991121 4.658343 3.595140 3.204503 4.753434 6.553898 5.141372 5.607727 0.000000 1.1169383 0.2535303 0.2325023 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.29303 -24.28311 -18.76505 -10.00004 -9.98855 -9.96087 -9.92638 -9.92443 -9.92399 -9.92197 -9.92122 -9.91435 -9.91395 -9.91362 -9.91172 -9.90840 -1.14693 -1.13711 -0.95312 -0.81201 -0.80169 -0.72883 -0.70697 -0.69667 -0.69170 -0.62431 -0.58648 -0.57462 -0.56476 -0.53882 -0.50848 -0.49687 -0.48007 -0.46684 -0.45271 -0.43437 -0.42091 -0.41807 -0.41141 -0.40688 -0.40596 -0.39854 -0.38867 -0.36956 -0.36076 -0.34817 -0.34527 -0.32935 -0.32127 -0.31230 -0.30479 -0.28805 -0.25317 -0.24153 -0.23901 -0.22709 -0.21576 -0.05902 -0.05470 -0.04662 -0.03147 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0.01618 -0.00343 0.01363 -0.00980 0.00926 0.04070 -0.00388 -0.01381 -0.01522 -0.02722 0.00787 -0.00075 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13092 0.86136 1.02459 0.90590 1.21337 1.32363 1.40778 0.36980 0.43691 0.49199 1.13092 0.86137 1.02398 0.90589 1.19802 1.31706 1.43108 0.36759 0.44553 0.48919 1.13229 0.85949 0.94201 0.90949 1.10211 1.17027 1.18986 0.32326 0.40317 0.40355 1.17432 0.81388 0.73663 0.67483 0.91515 0.83511 0.85145 0.09201 0.12172 0.17686 1.17431 0.81393 0.75626 0.35806 0.90148 0.88362 0.84456 -0.09686 -0.06303 -0.01347 1.17430 0.81388 0.75509 0.37307 0.87053 0.82732 0.93308 -0.06760 0.08339 -0.24603 1.17435 0.81402 0.75190 0.53621 0.90864 0.89103 0.83589 0.06047 0.21808 0.20370 1.17432 0.81402 0.75101 0.53222 0.88346 0.82106 0.94267 0.14467 0.18125 0.16093 1.17435 0.81396 0.75551 0.53328 0.92889 0.87173 0.83268 0.12626 0.09104 0.20041 1.17432 0.81400 0.75207 0.52953 0.88071 0.81474 0.94998 0.08166 0.17508 0.18459 1.17431 0.81412 0.74949 0.53431 0.93610 0.87184 0.84229 0.16183 0.10059 0.19598 1.17431 0.81412 0.75034 0.52843 0.88925 0.83500 0.92453 0.12074 0.21387 0.13117 1.17431 0.81410 0.75072 0.53432 0.90069 0.90471 0.84351 0.06375 0.20094 0.20452 1.17431 0.81410 0.74953 0.53397 0.89616 0.82598 0.92611 0.13350 0.19678 0.13671 1.17442 0.81400 0.78277 0.26996 0.77950 0.85363 0.89681 0.01884 0.02967 0.06707 1.17441 0.81401 0.78146 0.26714 0.74465 0.80915 0.97935 0.06455 0.13020 -0.06967 0.52266 0.26062 0.51910 0.22822 0.51898 0.23208 0.51873 0.21321 0.51494 0.19938 0.51459 0.22729 0.51506 0.23067 0.51460 0.22742 0.51538 0.23008 0.49526 0.15358 -1.9306 0.8712 0.6510 2.2158 -104.1336 -94.3378 -82.9682 -6.9379 -1.6102 3.6266 -10.3204 -0.5246 10.8450 -6.9379 -1.6102 3.6266 -18.9966 -13.8977 0.5965 -21.4539 40.2140 8.8902 10.9442 -4.7835 1.2562 -6.6234 -4663.8129 -810.4629 -437.7954 -36.7280 -72.8193 -27.3125 9.0760 7.8181 -8.5753 -896.1714 -707.7256 -195.6221 3.5265 21.9641 -13.9665 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 0 210.13530639999993 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,4,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.697277 0.000000 6.388041 6.347763 0.000000 5.736783 5.742838 1.478954 0.000000 4.209296 6.524474 2.473943 1.527884 0.000000 6.527097 4.212501 2.417560 1.530876 2.563512 0.000000 3.700687 7.533897 3.553244 2.557511 1.415772 3.673406 0.000000 6.490371 3.702231 3.751006 2.550093 3.068428 1.418090 3.873152 0.000000 3.699979 6.624590 3.067457 2.555151 1.419922 3.147276 2.446404 3.599779 0.000000 7.652737 3.706677 2.703880 2.564925 3.734949 1.415504 4.967435 2.445513 4.049320 0.000000 2.418832 8.498001 4.734236 3.862925 2.462821 4.870715 1.414259 4.909138 2.837472 6.149652 0.000000 7.575949 2.421354 4.872797 3.855825 4.422509 2.461135 5.249231 1.411294 4.736662 2.835709 6.195835 0.000000 2.420705 7.692381 4.371094 3.855469 2.459289 4.478340 2.832359 4.690951 1.409051 5.422341 2.470562 5.760972 0.000000 8.598860 2.422456 4.114166 3.865528 4.911364 2.457816 6.108065 2.830329 5.087000 1.413491 7.225889 2.466218 6.372930 0.000000 1.408953 8.536597 5.025429 4.327886 2.800346 5.157482 2.414687 5.218345 2.417137 6.300208 1.404041 6.386502 1.408203 7.302666 0.000000 8.535971 1.411332 4.979666 4.331566 5.153454 2.801170 6.189888 2.415904 5.343425 2.419156 7.212687 1.405890 6.490092 1.403873 7.309257 0.000000 6.174076 6.163486 2.120226 1.113447 2.149613 2.159032 2.596156 2.898847 3.450450 3.197233 4.008983 4.202069 4.608646 4.416163 4.791252 4.782092 0.000000 4.586755 7.756987 3.797148 2.761976 2.179267 3.908087 1.096931 4.076603 3.441607 5.211972 2.172637 5.450751 3.929285 6.352665 3.410326 6.416993 2.331485 0.000000 5.832532 4.585754 4.157762 2.748823 2.830698 2.182135 3.266204 1.096042 3.494081 3.440036 4.182307 2.168676 4.361796 3.926303 4.622244 3.410125 2.907795 3.429571 0.000000 4.591004 6.096925 2.938870 2.745166 2.174981 2.968610 3.435078 3.591823 1.094986 3.515869 3.932412 4.529407 2.175052 4.465283 3.416169 4.870484 3.811098 4.341521 3.797277 0.000000 7.942236 4.598916 2.278534 2.754260 3.994170 2.165509 5.261677 3.429941 4.271548 1.092416 6.456284 3.928022 5.664378 2.181542 6.585479 3.417382 3.397357 5.503967 4.335258 3.664785 0.000000 2.643813 9.360943 5.645591 4.754021 3.463303 5.788324 2.198384 5.730541 3.930830 7.109960 1.093630 6.999609 3.452263 8.176391 2.170093 8.096204 4.708430 2.529391 4.894432 5.025811 7.429752 0.000000 7.846027 2.645014 5.873307 4.742889 5.118749 3.461454 5.763067 2.194189 5.405822 3.929264 6.572877 1.093782 6.257197 3.448174 6.766110 2.171717 4.998351 5.937869 2.522654 5.297682 5.021641 7.282952 0.000000 2.641713 8.047873 5.109551 4.746578 3.461053 5.205508 3.925920 5.402389 2.193257 5.984944 3.450367 6.316047 1.093877 6.821734 2.171839 6.942823 5.592419 5.022817 5.163630 2.535700 6.196841 4.337186 6.778678 0.000000 9.522459 2.646245 4.745024 4.757191 5.851006 3.457662 7.097250 3.924015 5.940668 2.194562 8.217302 3.448062 7.227113 1.093920 8.237238 2.169171 5.312852 7.346989 5.019943 5.202908 2.541666 9.189866 4.335794 7.593438 0.000000 6.115071 7.317775 0.990224 2.023895 2.579628 3.282218 3.392639 4.519823 3.201538 3.693073 4.468032 5.735243 4.316475 5.103707 4.812666 5.938261 2.428173 3.612276 4.751826 3.279200 3.225306 5.304993 6.691553 5.083638 5.722746 0.000000 1.1092600 0.2419383 0.2209460 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 35346 LenC2= 6101 LenP2D= 20712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.98D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.095218424741 -775.137887833811 -0.042669409070 -775.288624704668 -0.150736870857 -775.315448007659 -0.026823302991 -775.327594948187 -0.012146940529 -775.329324773602 -0.001729825414 -775.329357541639 -0.000032768037 -775.329363993120 -0.000006451481 -775.329370141384 -0.000006148264 -775.329370070249 0.000000071135 -775.329370463362 -0.000000393112 -775.329370556530 -0.000000093168 -775.329370561650 -0.000000005121 -775.329370561862 -0.000000000212 -775.329370561944 -0.000000000082 -775.329370561928 0.000000000016 -775.329370562 16 7.727139865771e+02 -3.845967339908e+03 1.282963866837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.59539004e-01 3.42775627e-01 2.56140076e-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 26 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.040776470 -0.027487630 -0.002569238 0.043192937 -0.026958670 -0.001242031 0.017997402 0.008910564 -0.021833148 0.012309597 0.003062166 0.020737790 0.010097343 -0.000856684 0.001322422 -0.040099560 0.031597081 -0.005339600 -0.005074142 0.001429520 0.003369573 0.009544037 -0.008552582 0.012515472 -0.006018151 -0.009734117 -0.008110070 0.013689948 -0.007344554 -0.017298377 -0.014988512 0.004268941 0.007639373 0.007087950 -0.008958179 0.015419583 -0.001844118 -0.011448666 -0.008853837 0.010447547 -0.003984574 -0.013788024 0.035799850 0.024479928 0.003081622 -0.038069740 0.023981671 0.000551553 -0.001867894 -0.000680104 0.012092352 0.001394588 0.004819227 0.004242755 -0.003523430 0.001668186 0.004873788 0.007795503 0.000871965 -0.000042182 -0.004008452 0.005960088 -0.000997874 -0.005998099 0.000146011 0.002693681 0.003976261 -0.003279951 0.004410804 -0.001667887 -0.005589282 -0.003144542 0.004663621 -0.001776402 -0.004712055 -0.014060127 0.005456048 -0.005019791 0.043192937 0.014419724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -775.349119970056 -775.349315880248 -0.000195910193 -775.349316233289 -0.000000353041 -775.349286485351 0.000029747938 -775.349285120458 0.000001364893 -775.349287071703 -0.000001951245 -775.349287111904 -0.000000040201 -775.349287139439 -0.000000027534 -775.349287139807 -0.000000000368 -775.349287139930 -0.000000000123 -775.349287139930 -0.000000000001 -775.349287140 11 7.715814481776e+02 -3.807858787442e+03 1.264719562271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.281922 -24.270820 -18.776575 -10.002942 -9.989985 -9.977361 -9.933863 -9.933551 -9.931888 -9.930737 -9.929461 -9.925612 -9.920866 -9.920354 -9.918458 -9.914550 -1.110333 -1.098480 -0.945049 -0.806032 -0.792746 -0.726826 -0.704645 -0.691698 -0.688453 -0.622553 -0.582423 -0.571538 -0.557251 -0.532598 -0.497621 -0.483655 -0.475283 -0.456254 -0.442041 -0.425293 -0.419440 -0.412094 -0.404218 -0.400724 -0.398716 -0.388869 -0.387803 -0.365897 -0.350532 -0.347750 -0.338019 -0.326645 -0.315514 -0.313394 -0.306705 -0.292418 -0.254927 -0.248470 -0.238318 -0.228505 -0.219807 -0.064400 -0.059844 -0.050538 -0.041052 0.035414 0.041554 0.051110 0.070680 0.081305 0.096637 0.100167 0.111683 0.120720 0.130762 0.141769 0.143992 0.148314 0.149676 0.155332 0.163956 0.177733 0.193929 0.205818 0.214713 0.241844 0.243940 0.259197 0.266306 0.272570 0.288459 0.296295 0.303360 0.305507 0.310804 0.317644 0.325376 0.336104 0.339305 0.343976 0.346979 0.353402 0.359518 0.372583 0.379268 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1.776993 1.649765 1.578127 1.865637 1.821734 1.561628 1.771722 1.597786 1.598395 1.436095 1.525429 1.247052 2.027928 1.455506 1.905527 1.767682 1.882938 1.937409 2.118825 1.712742 2.020415 1.905014 2.242546 2.047407 1.341765 1.659078 1.247767 1.949886 1.613458 1.398733 1.691557 1.417192 1.632197 1.862923 2.199040 2.432710 1.751278 1.631978 1.479742 1.709364 1.538065 1.533190 1.245359 1.361941 1.350581 1.427803 1.320655 1.398289 1.622557 1.432762 1.014693 0.944430 1.306942 1.837803 1.385517 1.533796 1.457429 1.495586 1.297866 1.283913 1.475460 1.833052 1.902857 1.491445 1.583525 1.596848 1.610828 1.915757 1.778622 1.630360 1.846119 1.795490 1.866447 2.062266 1.561742 1.831489 1.684423 2.219523 1.814454 1.869454 1.749084 2.040542 2.114328 1.730400 2.070947 2.084816 1.988699 1.959221 2.181383 1.954690 1.924932 2.702182 3.194531 3.065447 2.898324 2.552003 2.392110 1.972366 2.179145 2.144023 2.408625 2.345481 2.655820 2.782624 2.693190 2.883716 3.297345 2.979552 2.963832 3.255660 2.977112 2.897138 2.908952 2.956415 3.022077 3.103541 2.891081 3.054572 2.913787 3.087431 2.973673 3.210981 3.064009 2.857488 2.627333 2.798430 2.617677 2.716455 3.083306 2.750502 2.805364 2.987153 2.920909 4.827435 6.421932 6.392807 57.408764 57.403949 57.407649 57.406049 57.407677 57.407960 57.406273 57.397325 57.385651 57.395676 57.397648 57.382339 57.383579 105.848399 135.434887 135.434877 7.715814481776D+02 PT1499.900S 2017-08-27T10:29:55.000+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 26 F F O C C C C C C C C C C C C C H H H H H H H H H H -0.166253 -0.170628 -0.435497 -0.391958 0.441139 0.482973 -0.394292 -0.405611 -0.328108 -0.356678 -0.380855 -0.381768 -0.391562 -0.387144 0.313325 0.304755 0.216724 0.252680 0.248949 0.268057 0.285681 0.258118 0.254272 0.257982 0.254540 0.351158 0.00000 -9.97736 -9.93386 -9.93355 -9.93189 -9.93074 -9.92946 -9.92561 -9.92087 -9.92035 -9.91846 -9.91455 -1.11033 -1.09848 -0.94505 -0.80603 -0.79275 -0.72683 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.28192 -24.27082 -18.77657 -10.00294 -9.98998 -9.97736 -9.93386 -9.93355 -9.93189 -9.93074 -9.92946 -9.92561 -9.92087 -9.92035 -9.91846 -9.91455 -1.11033 -1.09848 -0.94505 -0.80603 -0.79275 -0.72683 -0.70464 -0.69170 -0.68845 -0.62255 -0.58242 -0.57154 -0.55725 -0.53260 -0.49762 -0.48365 -0.47528 -0.45625 -0.44204 -0.42529 -0.41944 -0.41209 -0.40422 -0.40072 -0.39872 -0.38887 -0.38780 -0.36590 -0.35053 -0.34775 -0.33802 -0.32664 -0.31551 -0.31339 -0.30671 -0.29242 -0.25493 -0.24847 -0.23832 -0.22850 -0.21981 -0.06440 -0.05984 -0.05054 -0.04105 0.03541 0.04155 0.05111 0.07068 0.08131 0.09664 0.10017 0.11168 0.12072 0.13076 0.14177 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13099 0.86132 1.02600 0.91670 1.18913 1.31510 1.41186 0.39400 0.45590 0.50092 1.13098 0.86133 1.02541 0.91691 1.17577 1.32593 1.41485 0.38821 0.46822 0.50066 1.13236 0.85944 0.94545 0.92129 1.12701 1.23584 1.07010 0.36341 0.45188 0.35649 1.17441 0.81392 0.73469 0.68320 0.90322 0.88747 0.76976 0.11319 0.17250 0.10900 1.17438 0.81397 0.75300 0.40180 0.87122 0.85889 0.86278 -0.05494 -0.09361 -0.05696 1.17438 0.81399 0.75362 0.41354 0.87753 0.82888 0.88439 -0.08670 0.03718 -0.10023 1.17440 0.81406 0.75111 0.56774 0.87707 0.87148 0.86160 0.11164 0.22103 0.18315 1.17438 0.81404 0.75079 0.55276 0.90623 0.82230 0.88612 0.12807 0.14698 0.17138 1.17439 0.81400 0.75394 0.55084 0.89339 0.84747 0.86717 0.12924 0.09221 0.19581 1.17439 0.81404 0.75268 0.56323 0.87785 0.83152 0.90131 0.03511 0.20653 0.21571 1.17434 0.81415 0.74964 0.54478 0.90468 0.85518 0.87199 0.15602 0.11105 0.17753 1.17434 0.81415 0.75034 0.54068 0.88842 0.85121 0.89232 0.06822 0.21768 0.16439 1.17435 0.81414 0.75082 0.54990 0.88065 0.88816 0.86225 0.07815 0.19637 0.15991 1.17435 0.81413 0.74937 0.54602 0.91902 0.82963 0.88211 0.14927 0.15958 0.13220 1.17455 0.81398 0.78283 0.33236 0.73468 0.83027 0.91380 0.04192 0.04493 0.01883 1.17455 0.81398 0.78188 0.33165 0.72900 0.81757 0.93444 0.02564 0.10323 -0.02427 0.51355 0.26650 0.51457 0.24317 0.51486 0.24139 0.51209 0.22308 0.51011 0.19513 0.50937 0.23191 0.50980 0.23551 0.50904 0.23213 0.50978 0.23583 0.48624 0.15956 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 F F O C C C C C C C C C C C C C H H H H H H H H H H -0.201917 -0.208279 -0.463262 -0.361370 0.469453 0.403436 -0.433270 -0.353041 -0.318470 -0.372376 -0.359349 -0.361740 -0.354697 -0.355677 0.311850 0.312320 0.219948 0.242266 0.243748 0.264829 0.294756 0.258718 0.254696 0.258838 0.254390 0.354198 0.00000 -7.43985478e-01 8.24765618e-01 1.65013117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8910 2.0963 0.4194 2.8542 -109.5920 -90.1615 -85.1245 -4.3176 -2.4019 2.5339 -14.6327 4.7979 9.8348 -4.3176 -2.4019 2.5339 -5.3579 2.8419 -3.4648 -13.6638 49.0190 -18.3890 -2.4254 -4.9530 -5.9991 -12.0504 -5078.6127 -720.8916 -523.4561 -59.7997 -61.6442 -79.4839 82.8320 54.0418 74.2801 -937.9622 -748.6582 -189.0590 48.1028 53.4897 -34.4355 0 -775.3492871 5.118E-9 5.022E-5 -10.879047,3.5671002,7.3119468,-3.2100384,-1.7857746,1.8839258 C01 [X(C13H10F2O1)] -0.7439855 0.8247656 0.1650131 @ -0.000118446 -0.000082115 0.000004664 0.000122678 -0.000068033 0.000008127 0.000032911 0.000096479 -0.000010315 -0.000032699 -0.000066229 0.000068421 -0.000046970 0.000016389 0.000015767 0.000071789 -0.000069809 0.000030474 0.000025178 -0.000000614 0.000016215 -0.000070665 0.000042571 -0.000046119 0.000044883 0.000049365 -0.000014528 -0.000029880 0.000047339 0.000011886 -0.000026106 -0.000034905 0.000002266 0.000066445 -0.000013468 -0.000001026 -0.000045802 -0.000028606 -0.000003950 0.000011415 -0.000013822 -0.000016437 0.000189843 0.000089852 -0.000022016 -0.000171954 0.000116604 0.000000049 0.000000868 0.000014749 -0.000024038 -0.000003452 -0.000009558 -0.000016636 0.000006795 -0.000010760 -0.000010829 -0.000019659 -0.000006690 0.000002373 -0.000006208 -0.000009682 0.000006369 0.000000170 -0.000019825 -0.000010312 -0.000001736 0.000001014 -0.000012348 0.000001612 0.000005528 -0.000001280 -0.000000999 0.000010079 0.000015875 -0.000000010 -0.000055855 0.000007347 210.13530639999993 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,4,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000123049 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10F2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.13530639999993 0 1 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,4,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26439.inp" -scrdir="/scratch/" chk=000123049-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 000123049 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 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000196 0.000058 0.067476 0.033592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.013760e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.2084914213 180 424 180 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 210.13530639999993 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,4,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.697277 0.000000 6.388042 6.347763 0.000000 5.736784 5.742838 1.478954 0.000000 4.209297 6.524474 2.473944 1.527884 0.000000 6.527097 4.212501 2.417560 1.530876 2.563512 0.000000 3.700687 7.533897 3.553244 2.557511 1.415772 3.673406 0.000000 6.490371 3.702231 3.751006 2.550093 3.068427 1.418089 3.873152 0.000000 3.699979 6.624591 3.067458 2.555151 1.419922 3.147275 2.446404 3.599778 0.000000 7.652737 3.706676 2.703881 2.564925 3.734949 1.415504 4.967435 2.445512 4.049321 0.000000 2.418832 8.498001 4.734237 3.862925 2.462821 4.870714 1.414260 4.909137 2.837471 6.149651 0.000000 7.575949 2.421355 4.872797 3.855825 4.422508 2.461135 5.249230 1.411294 4.736661 2.835708 6.195834 0.000000 2.420704 7.692382 4.371095 3.855470 2.459289 4.478340 2.832360 4.690951 1.409051 5.422341 2.470562 5.760972 0.000000 8.598860 2.422457 4.114166 3.865527 4.911364 2.457816 6.108065 2.830329 5.087000 1.413490 7.225889 2.466218 6.372930 0.000000 1.408953 8.536597 5.025430 4.327887 2.800347 5.157482 2.414688 5.218345 2.417137 6.300208 1.404041 6.386502 1.408203 7.302667 0.000000 8.535971 1.411332 4.979666 4.331566 5.153454 2.801170 6.189888 2.415904 5.343425 2.419156 7.212686 1.405890 6.490092 1.403874 7.309257 0.000000 6.174076 6.163486 2.120226 1.113446 2.149613 2.159032 2.596156 2.898847 3.450450 3.197233 4.008983 4.202069 4.608646 4.416163 4.791253 4.782092 0.000000 4.586755 7.756987 3.797148 2.761976 2.179267 3.908086 1.096930 4.076603 3.441606 5.211972 2.172638 5.450750 3.929285 6.352664 3.410326 6.416993 2.331485 0.000000 5.832533 4.585754 4.157762 2.748823 2.830698 2.182135 3.266204 1.096042 3.494081 3.440035 4.182306 2.168676 4.361796 3.926302 4.622244 3.410125 2.907795 3.429571 0.000000 4.591004 6.096926 2.938870 2.745167 2.174982 2.968611 3.435078 3.591823 1.094987 3.515870 3.932412 4.529407 2.175052 4.465283 3.416169 4.870484 3.811098 4.341521 3.797278 0.000000 7.942236 4.598916 2.278534 2.754260 3.994170 2.165509 5.261677 3.429941 4.271548 1.092417 6.456283 3.928021 5.664378 2.181542 6.585479 3.417382 3.397357 5.503967 4.335258 3.664785 0.000000 2.643813 9.360943 5.645591 4.754021 3.463303 5.788323 2.198384 5.730541 3.930829 7.109959 1.093630 6.999609 3.452262 8.176390 2.170093 8.096204 4.708430 2.529391 4.894432 5.025811 7.429752 0.000000 7.846027 2.645014 5.873307 4.742889 5.118748 3.461454 5.763067 2.194189 5.405822 3.929263 6.572876 1.093782 6.257197 3.448174 6.766110 2.171717 4.998351 5.937869 2.522653 5.297682 5.021641 7.282951 0.000000 2.641713 8.047873 5.109552 4.746578 3.461053 5.205508 3.925920 5.402388 2.193257 5.984943 3.450367 6.316046 1.093876 6.821734 2.171839 6.942822 5.592419 5.022817 5.163629 2.535699 6.196840 4.337185 6.778677 0.000000 9.522459 2.646246 4.745024 4.757191 5.851006 3.457662 7.097250 3.924015 5.940668 2.194562 8.217302 3.448062 7.227114 1.093920 8.237239 2.169172 5.312852 7.346989 5.019942 5.202909 2.541667 9.189865 4.335794 7.593438 0.000000 6.115071 7.317775 0.990224 2.023895 2.579628 3.282218 3.392639 4.519823 3.201537 3.693073 4.468032 5.735243 4.316474 5.103706 4.812666 5.938261 2.428173 3.612275 4.751826 3.279200 3.225306 5.304993 6.691553 5.083638 5.722746 0.000000 C13H10F2O 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 0 210.13530639999993 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,4,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1092600 0.2419383 0.2209460 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= 35346 LenC2= 6101 LenP2D= 20712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.98D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.142257909477 -775.179422555318 -0.037164645840 -775.315808492259 -0.136385936941 -775.338398690683 -0.022590198424 -775.347496385487 -0.009097694804 -775.349333850655 -0.001837465168 -775.349375037138 -0.000041186482 -775.349380277203 -0.000005240065 -775.349311059892 0.000069217311 -775.349311223862 -0.000000163970 -775.349311361143 -0.000000137281 -775.349311567316 -0.000000206173 -775.349311573062 -0.000000005746 -775.349311573464 -0.000000000401 -775.349311573541 -0.000000000077 -775.349311573557 -0.000000000016 -775.349311574 16 7.715814005291e+02 -3.807858908555e+03 1.264719705031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 2818572288 MDV= 2685763476 LenX= 2685763476 LenY= 2685730635 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 3.23D+02 7.49D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 7.84D+01 1.47D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 5.50D-01 7.13D-02. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 3.26D-04 1.40D-03. 63 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 7.16D-08 3.20D-05. 11 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 9.98D-12 3.82D-07. 3 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 2.30D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 389 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.815 7.134 116.518 -17.314 -4.211 111.348 317.670 23.900 229.328 -49.659 -12.642 228.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1007.100S 2017-08-27T10:32:19.000+02:00 -24.28193 -24.27082 -18.77657 -10.00294 -9.98998 -9.97736 -9.93387 -9.93355 -9.93190 -9.93075 -9.92947 -9.92561 -9.92086 -9.92034 -9.91845 -9.91454 -1.11034 -1.09848 -0.94505 -0.80605 -0.79274 -0.72683 -0.70464 -0.69169 -0.68845 -0.62255 -0.58242 -0.57153 -0.55725 -0.53260 -0.49764 -0.48365 -0.47528 -0.45625 -0.44204 -0.42529 -0.41944 -0.41209 -0.40422 -0.40072 -0.39872 -0.38886 -0.38780 -0.36590 -0.35053 -0.34775 -0.33802 -0.32664 -0.31551 -0.31339 -0.30670 -0.29242 -0.25493 -0.24847 -0.23831 -0.22851 -0.21980 -0.06440 -0.05985 -0.05053 -0.04104 0.03541 0.04155 0.05111 0.07068 0.08131 0.09664 0.10017 0.11169 0.12072 0.13076 0.14177 0.14399 0.14831 0.14968 0.15533 0.16396 0.17776 0.19392 0.20583 0.21474 0.24186 0.24396 0.25919 0.26636 0.27260 0.28846 0.29631 0.30335 0.30553 0.31081 0.31764 0.32537 0.33613 0.33930 0.34398 0.34693 0.35341 0.35953 0.37258 0.37929 0.38427 0.38793 0.39407 0.40086 0.40668 0.41416 0.41808 0.42507 0.43291 0.43973 0.45384 0.46888 0.49268 0.49550 0.50974 0.51647 0.52708 0.55038 0.58751 0.60174 0.60976 0.62119 0.63426 0.63715 0.65707 0.69290 0.72065 0.73741 0.75503 0.77420 0.81219 0.84539 0.87426 0.88575 0.89055 0.89491 0.89737 0.91106 0.92186 0.93565 0.95506 0.95624 0.96455 0.99538 1.01161 1.01792 1.03748 1.04810 1.08617 1.10497 1.12175 1.16528 1.17368 1.20123 1.27707 1.30376 1.33899 1.39903 1.45162 1.45969 1.72747 1.92199 1.93491 22.23632 22.32999 22.48361 22.50426 22.54827 22.56237 22.59932 22.61902 22.64870 22.67692 22.68745 22.75173 22.76615 41.50673 52.98247 52.99293 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 F F O C C C C C C C C C C C C C H H H H H H H H H H -0.201926 -0.208286 -0.463198 -0.361533 0.469722 0.403286 -0.433202 -0.353042 -0.318727 -0.372065 -0.359377 -0.361770 -0.354768 -0.355615 0.311890 0.312331 0.219967 0.242269 0.243719 0.264840 0.294660 0.258729 0.254690 0.258872 0.254358 0.354176 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 16 F F O C C C C C C C C C C C C C -0.201926 -0.208286 -0.109022 -0.141566 0.469722 0.403286 -0.190932 -0.109322 -0.053887 -0.077405 -0.100648 -0.107080 -0.095896 -0.101257 0.311890 0.312331 0.00000 -7.26391509e-01 6.83128413e-01 5.16597900e-01 1.82814579e+02 7.13407138e+00 1.16517659e+02 -1.73136906e+01 -4.21141108e+00 1.11348347e+02 -5.9410 -1.7237 -0.0007 -0.0006 -0.0003 5.1865 18.3467 27.7718 44.4092 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 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 18.2325 27.5689 44.3994 109.0922 151.2693 171.5486 229.5614 268.4768 304.5779 317.3537 345.8381 378.2718 391.3897 410.4806 411.2803 446.8706 493.0656 509.0572 550.6979 580.9889 625.1156 627.6017 695.3228 723.2832 758.9537 770.3735 811.4631 820.2944 823.6395 831.3112 848.2516 860.9517 942.8754 952.6180 963.2915 973.3885 978.9916 1005.6500 1006.8502 1101.6524 1105.1078 1149.4372 1153.7617 1156.8889 1190.9386 1197.4044 1201.0866 1222.3348 1269.4964 1291.9847 1304.9257 1350.8584 1381.2631 1390.3749 1400.8808 1408.7178 1491.9293 1493.9771 1600.6328 1602.8905 1609.2787 1613.9799 2931.0674 3127.3292 3134.5496 3150.3296 3165.5114 3174.6727 3175.0929 3177.7292 3189.1624 3572.5327 4.3837 4.3646 7.4194 7.6658 7.9105 6.7505 6.9562 3.3579 1.6231 5.0104 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