Gaussian 09 GINC-KIMIK2027 CBGUSER 000292092 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:12,11,14,6,9,15,7,8,13,10,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,5.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s8;s1s9;s8;s7;s2s10;s11s13;s1s2;s6;s6;s7;s9;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22335.inp" -scrdir="/scratch/" chk=000292092.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292092 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 14 15 15 10 15 13 15 5 5 7 7 8 16 17 12 18 9 11 10 19 13 14 20 21 22 23 14 24 25 26 1.3869 1.4675 1.3892 1.4652 1.218 1.2168 1.539 1.5385 1.5042 1.1136 1.1123 1.5217 1.1243 1.4212 1.3959 1.3749 1.0862 1.4284 1.4147 1.0901 1.0982 1.1002 1.1009 1.3757 1.0866 1.0979 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 10 13 3 3 4 7 7 7 8 8 16 5 5 5 6 6 12 6 6 9 8 8 10 1 1 9 8 8 14 7 7 7 21 21 22 2 2 10 11 11 13 1 1 1 2 2 25 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 15 4 7 7 8 16 17 16 17 17 6 12 18 12 18 18 9 11 11 10 19 19 9 13 13 14 20 20 21 22 23 22 23 23 10 14 14 13 24 24 2 25 26 25 26 26 106.0811 106.0247 125.5196 116.2378 118.2426 110.8616 109.8414 110.4504 111.1343 109.8545 104.5282 108.3195 107.8396 106.8893 113.3162 110.0756 110.1551 118.709 119.8804 121.4106 116.1345 121.766 122.0986 127.8441 109.8961 122.2596 122.1419 119.9174 117.9402 112.2243 112.2375 110.4967 107.5869 107.0789 106.9288 109.9238 128.1732 121.903 116.1503 121.5253 122.3242 108.0723 107.8037 107.8231 107.9356 107.9489 116.9682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 15 15 10 10 10 15 15 13 13 13 3 3 3 4 4 4 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 5 5 5 6 6 6 18 18 18 6 6 11 11 6 6 9 9 8 8 19 19 1 1 9 9 8 8 20 20 2 2 10 10 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 15 15 15 13 13 15 15 15 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 9 13 2 25 26 10 14 1 25 26 6 12 18 6 12 18 5 12 18 5 12 18 5 12 18 9 11 9 11 9 11 21 22 23 21 22 23 21 22 23 10 19 10 19 14 20 14 20 1 13 1 13 2 14 2 14 13 24 13 24 11 24 11 24 -179.8142 0.3214 -0.4518 -116.8761 115.9982 -0.2179 179.7638 0.4116 116.7501 -115.9566 126.038 -110.9679 7.4563 -53.9402 69.0539 -172.5219 -171.0075 69.3814 -54.4667 65.7821 -53.829 -177.6771 -49.0009 -168.612 67.5399 -99.999 80.0489 22.4628 -157.4893 137.6468 -42.3053 63.2401 -58.0708 -177.3247 -176.8746 61.8144 -57.4395 -53.07 -174.3809 66.3652 -179.8894 -0.2359 0.0619 179.7154 179.9345 0.2019 -0.0162 -179.7489 -179.9398 -0.0906 0.408 -179.7428 -0.0675 179.9494 -179.9409 0.076 -0.0031 -179.8899 179.7346 -0.1522 179.9954 -0.1188 -0.0249 179.8609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 156 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= 6328 NPrTT= 32733 LenC2= 5712 LenP2D= 19477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.33D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00283 0.00413 0.00698 0.00961 0.01490 0.01805 0.01952 0.02022 0.02023 0.02044 0.02131 0.02197 0.02244 0.03661 0.04268 0.04603 0.05292 0.05629 0.05730 0.05835 0.06509 0.07342 0.09017 0.09883 0.11551 0.11813 0.12661 0.15041 0.15264 0.15941 0.16000 0.16008 0.16028 0.16269 0.17848 0.21336 0.22554 0.22682 0.23639 0.24630 0.24926 0.25011 0.25274 0.25724 0.27732 0.28265 0.30371 0.31560 0.32257 0.32395 0.33010 0.33638 0.33704 0.33887 0.33908 0.34146 0.34282 0.34843 0.35232 0.35364 0.35505 0.39266 0.40519 0.44211 0.44871 0.45290 0.48191 0.49412 0.51068 0.79341 0.96126 RFO step: Lambda=-1.53863447D-07. 1 2 3 0.00172722 0.00000269 0.00000000 0.00000246 0.00000061 0.00000061 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 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.67642 2.81396 2.67637 2.81339 2.43246 2.43251 2.91124 2.94662 2.87593 2.08699 2.09091 2.90240 2.08375 2.69730 2.68195 2.63820 2.06697 2.66622 2.68615 2.07168 2.08562 2.08497 2.08387 2.63942 2.06493 2.08527 2.08520 1.84341 1.84248 2.17868 2.05407 2.05013 1.94600 1.88656 1.89042 1.94152 1.92061 1.87653 1.87630 1.90374 1.81625 1.98726 1.92467 1.94622 2.09703 2.09424 2.09181 2.05054 2.11818 2.11444 2.22332 1.92843 2.13143 2.13137 2.08060 2.07112 1.94142 1.92860 1.90291 1.89762 1.89148 1.90105 1.93030 2.23008 2.12279 2.03843 2.12545 2.11929 1.88016 1.90184 1.90223 1.90243 1.90253 1.97248 -3.13716 0.00060 -0.00056 -2.06211 2.06133 0.00005 3.13391 0.00031 2.06149 -2.06139 1.97209 -2.14847 -0.06949 -1.14422 1.01841 3.09738 -2.99494 1.17735 -1.02554 1.14903 -0.96187 3.11843 -0.87922 -2.99012 1.09018 -1.76835 1.35708 0.33900 -2.81875 2.41678 -0.74097 1.04997 -1.05950 3.13486 -3.13771 1.03600 -1.05283 -0.94620 -3.05567 1.13869 3.12281 -0.02703 -0.00264 3.13070 -3.12319 0.03251 0.00229 -3.12520 3.13738 0.00002 0.00402 -3.13334 -0.00043 -3.13484 3.13757 0.00316 0.00077 -3.13431 3.12834 -0.00674 -3.13654 -0.00144 -0.00345 3.13165 0.00003 -0.00001 0.00005 -0.00003 0.00014 0.00006 0.00015 -0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00006 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 -0.00005 -0.00006 0.00010 -0.00003 0.00104 0.00010 0.00010 -0.00006 -0.00007 -0.00027 -0.00004 0.00012 -0.00011 -0.00011 0.00002 0.00005 0.00008 0.00000 -0.00005 -0.00002 0.00004 -0.00011 0.00000 0.00007 0.00004 -0.00005 -0.00005 0.00005 -0.00028 0.00023 -0.00009 0.00008 -0.00011 -0.00007 -0.00003 0.00024 -0.00033 0.00009 -0.00060 0.00032 -0.00005 0.00045 -0.00013 0.00021 -0.00008 0.00010 -0.00020 0.00010 0.00004 0.00002 -0.00005 0.00000 0.00017 -0.00018 0.00016 -0.00007 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00005 -0.00019 0.00014 0.00008 0.00002 0.00004 0.00006 0.00008 -0.00026 -0.00031 -0.00045 0.00071 0.00058 0.00086 0.00044 0.00028 -0.00071 -0.00060 -0.00084 -0.00313 -0.00289 -0.00264 -0.00322 -0.00298 -0.00273 0.00070 0.00061 -0.00021 0.00079 0.00071 -0.00011 0.00053 0.00044 -0.00038 0.00053 0.00036 0.00052 0.00035 0.00075 0.00058 0.00167 0.00164 0.00173 0.00152 0.00150 0.00159 0.00208 0.00206 0.00215 -0.00014 -0.00025 0.00003 -0.00009 0.00010 0.00012 -0.00007 -0.00004 -0.00015 -0.00001 -0.00004 0.00011 0.00000 0.00015 -0.00012 0.00003 0.00009 0.00006 0.00006 0.00003 0.00011 0.00014 -0.00006 -0.00004 0.00009 0.00002 0.00011 -0.00004 0.00006 -0.00002 0.00004 -0.00009 -0.00009 0.00008 0.00001 -0.00013 0.00007 -0.00004 -0.00001 0.00002 -0.00001 -0.00006 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00010 0.00011 0.00005 -0.00009 0.00003 -0.00002 0.00007 -0.00003 -0.00008 0.00000 0.00007 -0.00045 -0.00009 0.00003 0.00011 0.00011 0.00026 0.00002 -0.00009 0.00007 -0.00006 0.00008 -0.00002 0.00002 -0.00005 0.00002 -0.00003 -0.00003 0.00006 -0.00013 -0.00002 0.00013 0.00002 0.00003 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00012 0.00004 -0.00001 0.00000 -0.00004 0.00011 -0.00049 -0.00062 0.00100 0.00105 0.00089 0.00066 0.00048 -0.00102 -0.00104 -0.00092 -0.00192 -0.00213 -0.00186 -0.00148 -0.00169 -0.00142 0.00019 0.00055 0.00004 0.00026 0.00063 0.00011 0.00016 0.00053 0.00001 0.00053 0.00081 0.00054 0.00082 0.00058 0.00085 0.00094 0.00102 0.00097 0.00037 0.00044 0.00040 0.00081 0.00089 0.00085 0.00003 0.00010 -0.00025 -0.00018 -0.00004 -0.00014 0.00024 0.00013 -0.00002 0.00013 -0.00009 0.00005 -0.00002 0.00014 -0.00015 0.00002 -0.00009 -0.00006 0.00001 0.00004 0.00016 0.00013 -0.00004 -0.00007 0.00000 -0.00003 0.00005 -0.00009 0.00016 -0.00005 0.00108 0.00000 0.00001 0.00002 -0.00006 -0.00039 0.00004 0.00008 -0.00012 -0.00009 0.00001 0.00000 0.00006 -0.00001 -0.00005 0.00000 0.00002 -0.00008 -0.00001 0.00007 -0.00001 0.00006 0.00006 0.00010 -0.00037 0.00026 -0.00011 0.00014 -0.00013 -0.00016 -0.00003 0.00031 -0.00078 0.00000 -0.00057 0.00043 0.00006 0.00071 -0.00011 0.00012 -0.00001 0.00003 -0.00012 0.00009 0.00006 -0.00003 -0.00003 -0.00003 0.00014 -0.00011 0.00003 -0.00009 0.00011 -0.00001 0.00001 -0.00005 -0.00005 0.00003 0.00001 0.00003 -0.00015 0.00013 -0.00005 0.00006 0.00003 0.00006 0.00004 -0.00015 -0.00080 -0.00107 0.00171 0.00163 0.00175 0.00110 0.00076 -0.00173 -0.00164 -0.00176 -0.00505 -0.00502 -0.00450 -0.00469 -0.00466 -0.00414 0.00088 0.00116 -0.00017 0.00105 0.00133 0.00000 0.00069 0.00097 -0.00037 0.00106 0.00117 0.00106 0.00117 0.00132 0.00143 0.00261 0.00266 0.00271 0.00189 0.00194 0.00199 0.00290 0.00295 0.00300 -0.00011 -0.00016 -0.00022 -0.00027 0.00006 -0.00002 0.00017 0.00009 -0.00017 0.00012 -0.00012 0.00017 -0.00002 0.00029 -0.00027 0.00004 0.00000 0.00000 0.00008 0.00008 0.00027 0.00027 -0.00010 -0.00010 2.67642 2.81394 2.67642 2.81330 2.43262 2.43246 2.91233 2.94662 2.87594 2.08701 2.09085 2.90201 2.08379 2.69738 2.68183 2.63811 2.06697 2.66621 2.68621 2.07167 2.08556 2.08497 2.08389 2.63934 2.06491 2.08534 2.08519 1.84346 1.84254 2.17878 2.05370 2.05039 1.94589 1.88670 1.89028 1.94136 1.92058 1.87683 1.87551 1.90374 1.81569 1.98769 1.92473 1.94692 2.09692 2.09436 2.09179 2.05057 2.11806 2.11452 2.22338 1.92840 2.13140 2.13135 2.08075 2.07101 1.94145 1.92851 1.90303 1.89761 1.89148 1.90099 1.93025 2.23011 2.12280 2.03845 2.12529 2.11942 1.88012 1.90191 1.90226 1.90249 1.90257 1.97233 -3.13796 -0.00046 0.00115 -2.06048 2.06308 0.00115 3.13467 -0.00141 2.05985 -2.06314 1.96704 -2.15349 -0.07400 -1.14891 1.01374 3.09324 -2.99406 1.17851 -1.02571 1.15008 -0.96054 3.11843 -0.87853 -2.98915 1.08982 -1.76729 1.35825 0.34006 -2.81759 2.41811 -0.73954 1.05258 -1.05684 3.13756 -3.13582 1.03794 -1.05084 -0.94330 -3.05272 1.14169 3.12270 -0.02719 -0.00287 3.13043 -3.12313 0.03249 0.00246 -3.12511 3.13721 0.00014 0.00389 -3.13318 -0.00045 -3.13455 3.13730 0.00320 0.00077 -3.13431 3.12841 -0.00667 -3.13627 -0.00117 -0.00356 3.13155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000023 0.007609 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.085615e-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 1 2 2 3 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 14 15 15 10 15 13 15 5 5 7 7 8 16 17 12 18 9 11 10 19 13 14 20 21 22 23 14 24 25 26 1.4163 1.4891 1.4163 1.4888 1.2872 1.2872 1.5406 1.5593 1.5219 1.1044 1.1065 1.5359 1.1027 1.4273 1.4192 1.3961 1.0938 1.4109 1.4215 1.0963 1.1037 1.1033 1.1027 1.3967 1.0927 1.1035 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 10 13 3 3 4 7 7 7 8 8 16 5 5 5 6 6 12 6 6 9 8 8 10 1 1 9 8 8 14 7 7 7 21 21 22 2 2 10 11 11 13 1 1 1 2 2 25 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 15 4 7 7 8 16 17 16 17 17 6 12 18 12 18 18 9 11 11 10 19 19 9 13 13 14 20 20 21 22 23 22 23 23 10 14 14 13 24 24 2 25 26 25 26 26 105.6194 105.5664 124.829 117.6894 117.464 111.4978 108.092 108.313 111.2407 110.0427 107.5171 107.5038 109.0761 104.0637 113.8618 110.2754 111.5101 120.1507 119.9911 119.8517 117.4872 121.3628 121.1483 127.3868 110.4909 122.1219 122.1188 119.2097 118.6667 111.2354 110.5005 109.0288 108.7256 108.3738 108.9219 110.5979 127.774 121.6267 116.7933 121.7791 121.4265 107.7254 108.9676 108.99 109.001 109.0071 113.0146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 15 15 10 10 10 15 15 13 13 13 3 3 3 4 4 4 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 5 5 5 6 6 6 18 18 18 6 6 11 11 6 6 9 9 8 8 19 19 1 1 9 9 8 8 20 20 2 2 10 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 10 10 15 15 15 13 13 15 15 15 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 9 13 2 25 26 10 14 1 25 26 6 12 18 6 12 18 5 12 18 5 12 18 5 12 18 9 11 9 11 9 11 21 22 23 21 22 23 21 22 23 10 19 10 19 14 20 14 20 1 13 1 13 2 14 2 14 13 24 13 24 11 24 11 -179.746 0.0346 -0.032 -118.1502 118.1057 0.0031 179.5599 0.018 118.1146 -118.1087 112.9924 -123.0983 -3.9817 -65.5589 58.3504 177.467 -171.5974 67.457 -58.7589 65.8346 -55.111 178.673 -50.3755 -171.3211 62.4629 -101.3192 77.7548 19.4232 -161.5027 138.4715 -42.4545 60.1588 -60.705 179.6141 -179.7777 59.3584 -60.3225 -54.2131 -175.077 65.2421 178.9239 -1.5488 -0.1515 179.3759 -178.9454 1.8625 0.1315 -179.0607 179.7585 0.0012 0.2301 -179.5272 -0.0246 -179.6131 179.7696 0.181 0.0441 -179.5828 179.2405 -0.3864 -179.7106 -0.0823 -0.1978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:12,11,14,6,9,15,7,8,13,10,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,5.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s8;s1s9;s8;s7;s2s10;s11s13;s1s2;s6;s6;s7;s9;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373756 0.000000 8.103147 8.504706 0.000000 7.466968 8.407492 2.164761 0.000000 7.187905 7.844017 1.217987 1.216804 0.000000 4.990876 5.639762 3.429725 2.861923 2.494772 0.000000 5.769400 6.360140 2.347223 2.370965 1.539008 1.538477 0.000000 3.708752 4.136566 4.642657 4.321805 3.835345 1.504234 2.505569 0.000000 2.480640 3.611261 5.722870 5.051899 4.771174 2.517216 3.423722 1.421200 0.000000 1.386886 2.307058 6.869827 6.389593 6.011615 3.752379 4.576764 2.373097 1.374908 0.000000 4.125120 3.707549 5.047787 5.239979 4.528542 2.510662 3.237161 1.395901 2.456865 2.754652 0.000000 5.483794 6.437846 3.300722 2.966270 2.473697 2.556539 1.521740 3.115879 3.453403 4.541442 4.047040 0.000000 2.304788 1.389199 7.154276 7.056261 6.484856 4.268193 5.024016 2.764161 2.455018 1.428378 2.368413 5.239383 0.000000 3.607467 2.486893 6.383548 6.602062 5.887563 3.828690 4.512176 2.459917 2.889273 2.451467 1.414709 5.069277 1.375681 0.000000 1.467538 1.465243 9.052805 8.655358 8.247876 6.023163 6.770626 4.593674 3.630786 2.281375 4.586930 6.587066 2.280488 3.631707 0.000000 5.042545 6.101307 3.909927 2.663078 2.781558 1.113574 2.184020 2.170411 2.634315 3.987881 3.410652 2.768822 4.794814 4.607513 6.247023 0.000000 5.742613 6.129820 3.371568 3.003559 2.652362 1.112298 2.190873 2.153240 3.339658 4.453784 2.707331 3.506078 4.752722 4.082256 6.664167 1.760309 0.000000 6.007715 6.191126 2.408290 3.248637 2.153569 2.195065 1.124260 2.723505 3.824464 4.747492 2.953180 2.181429 4.885314 4.155059 6.807605 3.118236 2.590445 0.000000 2.808413 4.464443 5.838768 4.802668 4.757208 2.744288 3.579484 2.196552 1.086153 2.158049 3.445788 3.330801 3.449168 3.975418 4.182186 2.426351 3.660556 4.239931 0.000000 5.214017 4.617630 4.583177 5.123408 4.293295 2.712904 3.236677 2.157481 3.440901 3.844702 1.090100 4.340270 3.352706 2.152879 5.615705 3.748862 2.551308 2.723197 4.344053 0.000000 6.325360 7.162987 3.263440 3.372120 2.764036 3.518562 2.187667 4.074582 4.454294 5.429110 4.819736 1.098188 6.021070 5.789067 7.349283 3.802445 4.355524 2.502261 4.365397 4.990311 0.000000 5.656753 6.953503 3.738241 2.736185 2.722376 2.856818 2.189355 3.582218 3.664280 4.858604 4.736006 1.100181 5.781772 5.767043 6.910846 2.618479 3.808378 3.114166 3.211514 5.106916 1.773849 0.000000 4.556713 5.524623 4.240688 3.961731 3.447644 2.796862 2.168180 2.785292 2.819778 3.704266 3.670118 1.100936 4.424693 4.446515 5.610134 3.073032 3.851173 2.563187 2.802011 4.186789 1.768683 1.768569 0.000000 4.465854 2.820654 6.929537 7.392382 6.588493 4.698795 5.281626 3.445719 3.975883 3.448649 2.188546 5.930998 2.161449 1.086623 4.189539 5.558173 4.797559 4.748077 5.062026 2.493916 6.553900 6.709418 5.341318 0.000000 2.084273 2.083981 9.483396 9.166547 8.712649 6.652605 7.202717 5.250046 4.270369 2.985384 5.243997 6.836184 2.985201 4.272894 1.097857 6.898891 7.384436 7.190471 4.748268 6.253002 7.479109 7.189547 5.785989 4.757755 0.000000 2.084659 2.084287 9.823866 9.308246 8.979957 6.642473 7.551666 5.240998 4.262991 2.979310 5.235046 7.448012 2.979669 4.265594 1.098040 6.780433 7.192903 7.643896 4.739750 6.242260 8.275063 7.693363 6.519295 4.750559 1.871992 0.000000 1.8060090 0.2599393 0.2427005 -10.02705 -9.97971 -9.97846 -9.96734 -9.92720 -9.92166 -9.92070 -9.92060 -9.91506 -9.90620 -1.17109 -1.05693 -1.00252 -0.97000 -0.80956 -0.77874 -0.71956 -0.70528 -0.65906 -0.63925 -0.61314 -0.57894 -0.56635 -0.51979 -0.49982 -0.48685 -0.48332 -0.48219 -0.47776 -0.45611 -0.44619 -0.42583 -0.41597 -0.40212 -0.38230 -0.37758 -0.36846 -0.36016 -0.34234 -0.33654 -0.33472 -0.33081 -0.32609 -0.31729 -0.28474 -0.27764 -0.25085 -0.24146 -0.23364 -0.19096 -0.10388 -0.04667 -0.03937 0.02662 0.04800 0.05993 0.07187 0.08824 0.09031 0.09178 0.09929 0.10638 0.11669 0.12594 0.13455 0.14073 0.15350 0.15936 0.17078 0.17601 0.18276 0.18720 0.20156 0.21413 0.22211 0.22621 0.23779 0.23991 0.25815 0.26553 0.27518 0.28154 0.28502 0.29754 0.30801 0.31697 0.32514 0.33540 0.34962 0.35822 0.36383 0.37613 0.38065 0.39272 0.39557 0.40436 0.41116 0.42019 0.43196 0.45172 0.46090 0.48288 0.49682 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82147 -18.82071 -18.79996 -18.79768 -14.21211 -10.02705 -9.97971 -9.97846 -9.96734 -9.92720 -9.92166 -9.92070 -9.92060 -9.91506 -9.90620 -1.17109 -1.05693 -1.00252 -0.97000 -0.80956 -0.77874 -0.71956 -0.70528 -0.65906 -0.63925 -0.61314 -0.57894 -0.56635 -0.51979 -0.49982 -0.48685 -0.48332 -0.48219 -0.47776 -0.45611 -0.44619 -0.42583 -0.41597 -0.40212 -0.38230 -0.37758 -0.36846 -0.36016 -0.34234 -0.33654 -0.33472 -0.33081 -0.32609 -0.31729 -0.28474 -0.27764 -0.25085 -0.24146 -0.23364 -0.19096 -0.10388 -0.04667 -0.03937 0.02662 0.04800 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13235 0.85930 0.95074 0.89784 0.97044 1.15491 1.30759 0.16118 0.36950 0.44723 1.13235 0.85931 0.95077 0.89756 1.05017 1.06678 1.31587 0.26062 0.25649 0.45604 1.13261 0.85893 0.98298 0.91091 1.23552 1.00996 1.10194 0.35048 0.27320 0.33548 1.13260 0.85892 0.98205 0.90945 1.31283 1.04807 0.98897 0.40642 0.29448 0.25872 1.15958 0.83061 0.91071 0.53530 1.03616 0.96061 0.96607 0.17196 0.13108 0.15366 1.17422 0.81415 0.71972 0.71788 0.87190 0.94723 0.87344 0.08539 0.29549 0.11807 1.17445 0.81396 0.74700 0.56687 0.72420 0.93942 0.90196 0.02933 0.12315 0.07569 1.17434 0.81401 0.75184 0.37535 0.89379 0.90924 0.80040 -0.16107 -0.27707 0.16486 1.17427 0.81404 0.74457 0.54254 0.90027 0.93830 0.82078 0.12217 0.22318 0.24651 1.17435 0.81390 0.77434 0.29603 0.89132 0.82619 0.86167 -0.03504 0.02627 0.18734 1.17433 0.81408 0.74724 0.54817 0.91061 0.92518 0.79928 0.13230 0.11287 0.23392 1.17418 0.81435 0.72410 0.69714 0.94411 0.87179 0.92196 0.22173 0.13090 0.20608 1.17435 0.81394 0.77391 0.30375 0.76340 0.96170 0.85464 -0.01675 0.01918 0.19214 1.17429 0.81412 0.74653 0.52837 0.91080 0.93025 0.81078 0.04600 0.14275 0.23536 1.17458 0.81395 0.77943 0.61035 0.82190 0.68830 1.00180 0.06069 0.06088 0.20689 0.50718 0.24714 0.50918 0.25358 0.50456 0.22406 0.51423 0.21331 0.51789 0.23692 0.51131 0.24678 0.50814 0.25356 0.50777 0.24129 0.51349 0.22948 0.51679 0.24262 0.51664 0.24204 4.4625 -0.5556 -0.9260 4.5913 -103.8877 -85.3967 -87.5364 -1.2734 1.7637 2.9491 -11.6141 6.8768 4.7372 -1.2734 1.7637 2.9491 205.4446 18.3863 1.0895 0.4718 -35.8804 -8.6636 3.2154 -2.8949 -1.6110 -7.5189 -4832.7458 -598.8114 -281.9908 -73.4785 52.2183 65.3563 -2.7251 6.6838 12.3505 -884.0420 -784.5624 -152.8417 79.1507 -14.6099 -1.2190 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 0 198.11129999999991 AuxInfo=1/0/N:12,11,14,6,9,15,7,8,13,10,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,5.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s8;s1s9;s8;s7;s2s10;s11s13;s1s2;s6;s6;s7;s9;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404945 0.000000 8.253088 8.618099 0.000000 7.580481 8.563882 2.281771 0.000000 7.286557 7.939636 1.287200 1.287230 0.000000 5.072688 5.728689 3.410965 2.981127 2.499941 0.000000 5.880052 6.458271 2.423458 2.420628 1.540564 1.559284 0.000000 3.770380 4.207732 4.667565 4.436971 3.864989 1.521878 2.546910 0.000000 2.521131 3.649778 5.810331 5.153893 4.830410 2.556477 3.496923 1.427349 0.000000 1.416302 2.324317 6.977662 6.511227 6.089564 3.816831 4.663860 2.413670 1.396076 0.000000 4.180887 3.760729 5.050326 5.395648 4.567578 2.547474 3.273309 1.419227 2.463366 2.778149 0.000000 5.594008 6.511069 3.490861 2.936175 2.505773 2.593824 1.535885 3.154572 3.540734 4.625525 4.062468 0.000000 2.322837 1.416274 7.232229 7.191258 6.551348 4.327510 5.093030 2.805983 2.456495 1.410902 2.400263 5.282849 0.000000 3.646222 2.525881 6.408139 6.747903 5.932082 3.870186 4.553139 2.485939 2.885653 2.451165 1.421451 5.080809 1.396722 0.000000 1.489085 1.488783 9.206367 8.798266 8.359874 6.123409 6.889832 4.674792 3.683804 2.314943 4.656152 6.691602 2.313865 3.684895 0.000000 5.121402 6.192937 3.876628 2.728378 2.755709 1.104387 2.172689 2.180275 2.674025 4.054689 3.448861 2.785045 4.853385 4.651623 6.347392 0.000000 5.825994 6.222338 3.230234 3.177040 2.629036 1.106462 2.177113 2.166699 3.373225 4.516641 2.742396 3.519298 4.817156 4.127544 6.768212 1.783122 0.000000 6.172397 6.345849 2.408892 3.264969 2.101145 2.199748 1.102672 2.793072 3.928885 4.879992 3.017783 2.194717 5.008997 4.240766 6.985751 3.092137 2.531483 0.000000 2.828155 4.497043 5.962461 4.888047 4.833497 2.787483 3.672373 2.204267 1.093791 2.173735 3.463106 3.460945 3.449116 3.979333 4.220350 2.466612 3.698491 4.354580 0.000000 5.276040 4.677791 4.536395 5.296308 4.321194 2.739124 3.255077 2.175914 3.452189 3.874337 1.096284 4.339682 3.393928 2.171970 5.691927 3.778448 2.573109 2.750457 4.366618 0.000000 6.484748 7.282147 3.477946 3.262149 2.763485 3.551355 2.192017 4.136394 4.572357 5.554679 4.858837 1.103661 6.106960 5.834112 7.504637 3.803223 4.351148 2.520269 4.520739 5.003312 0.000000 5.695666 6.970947 3.932915 2.671346 2.756768 2.849115 2.182473 3.562105 3.682885 4.878139 4.713625 1.103319 5.768315 5.736082 6.950699 2.590614 3.800430 3.105805 3.270994 5.082265 1.793663 0.000000 4.700455 5.582181 4.382781 3.957675 3.463662 2.833707 2.163191 2.817140 2.938658 3.803591 3.641463 1.102736 4.448087 4.414125 5.725439 3.122284 3.855383 2.555822 2.994479 4.130633 1.789234 1.795110 0.000000 4.498557 2.840168 6.947930 7.559166 6.641270 4.749276 5.325546 3.480147 3.978331 3.446312 2.202397 5.937918 2.176327 1.092712 4.229040 5.612210 4.853646 4.833977 5.071964 2.523050 6.591435 6.681005 5.291248 0.000000 2.122074 2.122239 9.699726 9.312616 8.855811 6.777466 7.351826 5.358482 4.349913 3.043258 5.341217 6.964560 3.042379 4.352519 1.103475 7.012338 7.509652 7.411684 4.811901 6.359364 7.668432 7.248873 5.924616 4.823150 0.000000 2.122336 2.122292 9.987528 9.500156 9.124257 6.780014 7.702884 5.355081 4.347769 3.043134 5.336777 7.586792 3.042371 4.348941 1.103442 6.928674 7.340194 7.843123 4.806977 6.350017 8.456638 7.771313 6.670843 4.816449 1.840472 0.000000 1.7574751 0.2528640 0.2350897 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= 167 167 167 167 167 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= 6328 NPrTT= 32733 LenC2= 5688 LenP2D= 19319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.68D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.921211182225 -741.935490337121 -0.014279154896 -742.250315017261 -0.314824680140 -742.264648323135 -0.014333305875 -742.269646589041 -0.004998265905 -742.271657243700 -0.002010654660 -742.272195846338 -0.000538602638 -742.272279107248 -0.000083260910 -742.272281543524 -0.000002436275 -742.272279427679 0.000002115845 -742.272279561519 -0.000000133840 -742.272279596787 -0.000000035268 -742.272279668263 -0.000000071475 -742.272279683774 -0.000000015511 -742.272279685927 -0.000000002153 -742.272279686092 -0.000000000166 -742.272279686083 0.000000000009 -742.272279686 17 7.398423103626e+02 -3.672802492789e+03 1.221971544165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75569215e+00 -2.18579650e-01 -3.64310036e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003322671 -0.016363700 0.003078291 0.012195125 0.009920133 -0.004933097 -0.054544601 0.066732755 -0.045297297 -0.026584391 -0.062509446 0.067224039 0.070806786 0.002665944 -0.024516348 -0.006058509 -0.000723447 0.016073780 0.007965368 0.006447676 -0.005907100 -0.006940801 -0.008591506 0.006731916 -0.005295966 0.001957090 0.000714873 0.004998203 0.018177877 -0.005804213 0.001155085 0.010425287 -0.003462575 0.003967943 -0.009950976 -0.006228115 -0.008698945 -0.016211689 0.005513868 -0.003755476 0.008397224 -0.001572485 0.006538432 -0.003074145 -0.000563103 -0.000033934 0.002126259 -0.005951888 -0.000676643 -0.000247044 -0.004965991 -0.006629476 -0.008494228 0.008905855 -0.001516056 -0.003975280 0.001694561 -0.003589501 0.002409138 0.000887497 -0.003015358 0.001664109 -0.003101148 -0.001810235 -0.000424667 0.004106975 0.001853012 0.002355241 0.000062957 0.002188759 0.003241596 -0.001095494 0.007285748 -0.002769699 0.000099740 0.006872760 -0.003184502 -0.001695497 0.070806786 0.018637099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.289729298693 -742.289883797301 -0.000154498608 -742.289884806530 -0.000001009229 -742.289884157012 0.000000649518 -742.289884935696 -0.000000778685 -742.289860089396 0.000024846301 -742.289860289630 -0.000000200234 -742.289860079864 0.000000209766 -742.289860300087 -0.000000220223 -742.289860327894 -0.000000027807 -742.289860328701 -0.000000000807 -742.289860328754 -0.000000000053 -742.289860328766 -0.000000000012 -742.289860329 13 7.389701775531e+02 -3.643564329094e+03 1.207990007754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822758 -18.822459 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0.477462 0.488545 0.498717 0.514783 0.517819 0.551924 0.559928 0.581028 0.598225 0.604017 0.611470 0.618121 0.643882 0.683120 0.702115 0.718738 0.741949 0.746178 0.756243 0.771709 0.796851 0.804693 0.817284 0.827689 0.857532 0.889991 0.901396 0.926337 0.934566 0.951958 0.980886 1.021395 1.030371 1.054390 1.063974 1.075648 1.109345 1.117317 1.143177 1.152563 1.180948 1.207589 1.232902 1.273004 1.339140 1.342019 1.422912 1.611855 1.712701 1.735392 1.742675 22.271875 22.442779 22.479611 22.530064 22.551853 22.601020 22.626039 22.649064 22.688092 22.761686 31.261670 41.450587 41.517690 41.530572 41.540395 29.116384 29.116395 29.116978 29.116744 22.047856 15.959701 15.953849 15.953966 15.957907 15.956356 15.955025 15.956157 15.954178 15.955350 15.956124 2.513188 2.308143 2.835441 2.815716 1.532086 1.602701 1.726136 1.690367 1.572401 1.791669 1.874826 1.595017 1.838693 2.039753 1.719965 1.642536 1.497181 1.203692 1.600434 1.932269 1.895968 1.633227 1.271385 1.407894 1.515015 1.414331 1.213503 1.238250 1.524170 1.299287 1.411967 2.512635 1.987206 1.556765 1.427315 2.471241 2.351315 2.533469 1.471073 1.943887 2.802230 1.539785 1.688895 2.147476 2.389750 2.532549 2.187067 1.794346 1.259738 1.180501 1.304239 1.434326 1.556000 1.513858 1.215939 1.576063 1.599632 1.245430 1.515463 1.665279 1.721124 1.733788 2.144480 1.810454 1.598724 1.322389 1.032304 1.710361 2.437172 1.345700 1.651684 1.731296 1.639774 1.809868 1.464215 1.386339 1.847542 1.565073 1.791276 1.831993 2.089533 1.914753 2.208645 2.308116 2.178967 1.584729 1.941123 2.130089 1.830556 2.165321 2.067959 2.015775 2.231864 1.640618 2.366976 1.977738 2.276321 2.241800 2.296636 2.631318 3.297324 2.277154 2.389464 2.231339 2.497307 2.185211 2.364630 2.418983 2.442753 2.404445 2.316024 2.428296 2.684793 2.600333 2.710605 2.587558 2.851486 2.936788 2.881097 2.831349 2.895401 2.986024 3.015925 2.851450 2.876713 2.591038 2.712407 2.750212 2.685688 2.702426 2.946358 2.651122 2.817749 3.356491 3.071867 2.778793 2.885365 2.965002 4.783148 5.304513 5.347809 5.519480 57.407559 57.395033 57.413589 57.409742 57.406156 57.397023 57.385356 57.387684 57.398440 57.384499 80.072168 105.850186 105.844763 105.838825 105.839732 7.389701775531D+02 PT1553.300S 2018-04-10T10:32:26.000+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 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.251091 -0.245942 -0.191993 -0.192504 0.144261 -0.617491 -0.096028 0.554325 -0.526643 0.183631 -0.397985 -0.706332 0.159752 -0.339251 -0.218776 0.245680 0.237244 0.271379 0.272461 0.245196 0.241913 0.238300 0.250941 0.257032 0.240596 0.241326 0.00000 -10.02867 -9.98337 -9.98247 -9.97422 -9.93572 -9.92879 -9.92797 -9.92762 -9.92248 -9.90965 -1.11092 -1.04011 -0.95778 -0.95717 -0.80636 -0.77680 -0.71745 -0.70199 -0.65705 -0.64068 -0.61547 -0.57881 -0.56329 -0.52609 -0.48406 -0.48132 -0.47444 -0.47211 -0.46944 -0.45180 -0.44596 -0.42535 -0.41414 -0.40273 -0.38136 -0.37637 -0.36689 -0.36159 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22.68809 22.76169 31.26167 41.45059 41.51769 41.53057 41.54040 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82276 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13241 0.85925 0.95412 0.90942 0.95767 1.14431 1.30352 0.17597 0.37782 0.45271 1.13241 0.85925 0.95425 0.90889 1.03339 1.06112 1.31092 0.26770 0.27272 0.46122 1.13277 0.85882 0.99223 0.93301 1.21908 0.97239 1.09170 0.37428 0.26363 0.37131 1.13276 0.85882 0.99089 0.93454 1.29429 1.00963 0.98196 0.42376 0.28253 0.30688 1.15976 0.83052 0.90825 0.60511 1.00627 0.93295 0.94534 0.16802 0.08215 0.22170 1.17425 0.81415 0.72158 0.71710 0.86205 0.95340 0.86651 0.08145 0.29271 0.11900 1.17448 0.81396 0.74820 0.56859 0.71015 0.94927 0.89534 0.01857 0.12606 0.07608 1.17438 0.81406 0.75149 0.39602 0.88499 0.89937 0.79729 -0.15457 -0.27375 0.16333 1.17431 0.81406 0.74460 0.56165 0.89063 0.93254 0.81666 0.12148 0.21423 0.24852 1.17438 0.81393 0.77236 0.31313 0.88072 0.82191 0.86044 -0.03415 0.01737 0.18464 1.17437 0.81409 0.74765 0.56152 0.90613 0.91641 0.79361 0.12851 0.11311 0.23072 1.17421 0.81436 0.72485 0.70155 0.94063 0.86828 0.91629 0.21249 0.13445 0.19714 1.17438 0.81395 0.77215 0.32710 0.75637 0.95596 0.85090 -0.01660 0.00911 0.19092 1.17433 0.81414 0.74729 0.54004 0.90319 0.92159 0.80809 0.04578 0.14161 0.23560 1.17463 0.81398 0.77795 0.62108 0.81776 0.68591 0.98662 0.06460 0.06345 0.19611 0.51034 0.24333 0.51087 0.25021 0.51311 0.21724 0.51083 0.22533 0.51482 0.24347 0.50890 0.25481 0.50620 0.25554 0.50655 0.24994 0.51061 0.23593 0.51436 0.24621 0.51424 0.24541 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 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.267202 -0.261884 -0.209235 -0.216057 0.139915 -0.602197 -0.080711 0.547381 -0.518677 0.195267 -0.386126 -0.684243 0.165752 -0.331663 -0.202096 0.246334 0.238927 0.269648 0.263839 0.241712 0.236296 0.238254 0.243516 0.253467 0.239433 0.240350 0.00000 1.81930697e+00 -1.72991617e-01 -4.23186507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6242 -0.4397 -1.0756 4.7680 -105.1313 -86.5584 -87.0413 -1.7330 2.6805 2.3961 -12.2209 6.3519 5.8690 -1.7330 2.6805 2.3961 222.0249 19.1995 -0.7361 5.7754 -36.0283 -14.8030 -1.8990 -2.2448 -3.1728 -5.2811 -4986.6403 -621.6605 -280.8164 -91.1269 87.3743 68.7654 0.0642 11.3753 15.4388 -931.4648 -794.6918 -155.0055 74.9798 -13.6368 0.1647 0 -742.2898603 6.573E-9 4.733E-5 -9.08596,4.722495,4.363465,-1.2884567,1.9928927,1.7814585 C01 [X(C10H11N1O4)] 1.819307 -0.1729916 -0.4231865 @ 0.000030849 0.000009352 0.000020737 0.000047512 -0.000033400 0.000031523 -0.000053338 0.000110171 -0.000070869 -0.000037100 -0.000047402 0.000009577 -0.000041880 -0.000097858 0.000126350 -0.000073271 0.000009120 0.000025619 0.000280315 -0.000034492 -0.000083848 0.000006776 0.000016823 -0.000031246 0.000013189 0.000000860 -0.000007714 -0.000037424 0.000056337 -0.000014590 -0.000000157 -0.000012397 0.000021721 -0.000055520 0.000013129 -0.000018091 -0.000086121 -0.000026773 0.000013049 0.000009181 -0.000010454 0.000003703 0.000005291 0.000016130 -0.000005730 0.000010462 -0.000003689 0.000000533 0.000001888 -0.000001497 -0.000026488 -0.000038876 0.000035188 -0.000019497 -0.000000384 0.000009622 0.000003178 0.000009131 -0.000001685 -0.000003131 0.000022944 0.000010882 0.000013480 -0.000000660 0.000007948 -0.000000328 -0.000001830 -0.000016462 0.000009311 -0.000010051 -0.000006868 0.000004934 -0.000000113 -0.000002631 -0.000005655 -0.000000812 0.000000046 0.000003472 198.11129999999991 AuxInfo=1/0/N:12,11,14,6,9,15,7,8,13,10,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,5.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s8;s1s9;s8;s7;s2s10;s11s13;s1s2;s6;s6;s7;s9;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000292092 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:12,11,14,6,9,15,7,8,13,10,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,5.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s8;s1s9;s8;s7;s2s10;s11s13;s1s2;s6;s6;s7;s9;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22947.inp" -scrdir="/scratch/" chk=000292092-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292092 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000294 0.000059 0.060855 0.022388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.646004e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 954.3142766905 172 404 172 55 55 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 0 198.11129999999991 AuxInfo=1/0/N:12,11,14,6,9,15,7,8,13,10,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,5.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s8;s1s9;s8;s7;s2s10;s11s13;s1s2;s6;s6;s7;s9;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404944 0.000000 8.253088 8.618099 0.000000 7.580481 8.563881 2.281772 0.000000 7.286557 7.939636 1.287200 1.287230 0.000000 5.072688 5.728689 3.410965 2.981127 2.499941 0.000000 5.880053 6.458271 2.423457 2.420628 1.540564 1.559283 0.000000 3.770380 4.207732 4.667565 4.436970 3.864989 1.521877 2.546910 0.000000 2.521131 3.649778 5.810330 5.153892 4.830410 2.556477 3.496923 1.427349 0.000000 1.416302 2.324317 6.977662 6.511226 6.089564 3.816831 4.663860 2.413670 1.396076 0.000000 4.180887 3.760728 5.050327 5.395649 4.567578 2.547474 3.273310 1.419227 2.463366 2.778149 0.000000 5.594009 6.511069 3.490861 2.936175 2.505773 2.593824 1.535886 3.154573 3.540734 4.625525 4.062469 0.000000 2.322837 1.416274 7.232229 7.191257 6.551348 4.327510 5.093031 2.805983 2.456495 1.410902 2.400262 5.282849 0.000000 3.646222 2.525881 6.408139 6.747903 5.932082 3.870186 4.553139 2.485940 2.885654 2.451165 1.421451 5.080810 1.396721 0.000000 1.489085 1.488783 9.206367 8.798266 8.359874 6.123409 6.889833 4.674793 3.683805 2.314944 4.656152 6.691602 2.313865 3.684895 0.000000 5.121403 6.192937 3.876628 2.728378 2.755708 1.104387 2.172689 2.180275 2.674025 4.054689 3.448861 2.785045 4.853384 4.651623 6.347392 0.000000 5.825994 6.222337 3.230234 3.177041 2.629036 1.106462 2.177113 2.166698 3.373224 4.516641 2.742396 3.519298 4.817156 4.127543 6.768212 1.783122 0.000000 6.172397 6.345848 2.408892 3.264969 2.101145 2.199748 1.102672 2.793072 3.928884 4.879992 3.017784 2.194717 5.008997 4.240766 6.985751 3.092136 2.531483 0.000000 2.828155 4.497042 5.962460 4.888046 4.833496 2.787483 3.672373 2.204267 1.093791 2.173734 3.463105 3.460945 3.449116 3.979332 4.220350 2.466612 3.698490 4.354579 0.000000 5.276040 4.677792 4.536394 5.296308 4.321194 2.739124 3.255077 2.175914 3.452190 3.874338 1.096284 4.339682 3.393928 2.171970 5.691928 3.778448 2.573109 2.750457 4.366618 0.000000 6.484748 7.282147 3.477947 3.262149 2.763485 3.551355 2.192018 4.136394 4.572357 5.554679 4.858838 1.103661 6.106960 5.834112 7.504637 3.803223 4.351148 2.520269 4.520738 5.003312 0.000000 5.695666 6.970947 3.932916 2.671346 2.756768 2.849114 2.182474 3.562105 3.682884 4.878138 4.713625 1.103319 5.768315 5.736082 6.950699 2.590613 3.800430 3.105805 3.270994 5.082265 1.793663 0.000000 4.700455 5.582181 4.382781 3.957675 3.463662 2.833707 2.163192 2.817140 2.938658 3.803591 3.641464 1.102737 4.448087 4.414125 5.725439 3.122285 3.855383 2.555822 2.994479 4.130634 1.789234 1.795111 0.000000 4.498557 2.840168 6.947930 7.559167 6.641271 4.749277 5.325547 3.480148 3.978332 3.446312 2.202398 5.937919 2.176327 1.092712 4.229040 5.612210 4.853646 4.833978 5.071964 2.523051 6.591436 6.681005 5.291249 0.000000 2.122074 2.122238 9.699725 9.312615 8.855811 6.777466 7.351826 5.358482 4.349913 3.043258 5.341217 6.964560 3.042379 4.352519 1.103474 7.012338 7.509652 7.411683 4.811901 6.359364 7.668431 7.248872 5.924615 4.823150 0.000000 2.122336 2.122292 9.987528 9.500156 9.124257 6.780014 7.702885 5.355081 4.347769 3.043134 5.336777 7.586793 3.042372 4.348941 1.103443 6.928675 7.340194 7.843123 4.806978 6.350018 8.456638 7.771313 6.670843 4.816449 1.840472 0.000000 C10H11NO4 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 0 198.11129999999991 AuxInfo=1/0/N:12,11,14,6,9,15,7,8,13,10,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,5.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s8;s1s9;s8;s7;s2s10;s11s13;s1s2;s6;s6;s7;s9;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7574749 0.2528640 0.2350897 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= 6328 NPrTT= 32733 LenC2= 5688 LenP2D= 19319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.68D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.931763090866 -742.059824189050 -0.128061098185 -742.254510403511 -0.194686214461 -742.192350443992 0.062159959519 -742.248349968348 -0.055999524356 -742.285048759782 -0.036698791434 -742.289501199209 -0.004452439427 -742.289823991854 -0.000322792644 -742.289841616217 -0.000017624364 -742.289885300517 -0.000043684300 -742.289882591514 0.000002709003 -742.289885574813 -0.000002983299 -742.289885733092 -0.000000158279 -742.289885810350 -0.000000077258 -742.289885814951 -0.000000004601 -742.289885815198 -0.000000000248 -742.289885815224 -0.000000000026 -742.289885815234 -0.000000000010 -742.289885815 18 7.389700589879e+02 -3.643564199524e+03 1.207989978031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281446. 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= 14878 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= 7.94D-15 1.23D-09 XBig12= 3.92D+02 1.07D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 4.01D+02 7.65D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 9.51D-01 1.05D-01. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 1.02D-03 3.63D-03. 58 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 1.03D-07 4.46D-05. 7 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 1.57D-11 4.30D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 2.03D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 379 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.745 9.118 124.057 -10.091 8.592 78.019 322.563 25.688 306.554 -28.035 52.888 135.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1209.800S 2018-04-10T10:37:46.000+02:00 -18.82276 -18.82246 -18.80490 -18.80462 -14.20428 -10.02867 -9.98336 -9.98247 -9.97422 -9.93572 -9.92880 -9.92797 -9.92762 -9.92248 -9.90966 -1.11092 -1.04011 -0.95778 -0.95717 -0.80636 -0.77680 -0.71744 -0.70199 -0.65705 -0.64069 -0.61547 -0.57881 -0.56329 -0.52609 -0.48406 -0.48132 -0.47444 -0.47211 -0.46944 -0.45181 -0.44596 -0.42535 -0.41414 -0.40274 -0.38136 -0.37637 -0.36689 -0.36159 -0.34614 -0.33861 -0.33018 -0.32851 -0.32728 -0.32048 -0.28460 -0.27262 -0.25119 -0.24105 -0.23486 -0.19544 -0.12695 -0.05308 -0.04493 0.01469 0.03854 0.04696 0.05855 0.08426 0.08573 0.09000 0.09574 0.10117 0.10928 0.11924 0.12949 0.13679 0.14497 0.14904 0.16271 0.16856 0.17162 0.17668 0.19195 0.19618 0.21418 0.21844 0.22288 0.23523 0.24116 0.25516 0.26099 0.27070 0.27584 0.28688 0.29460 0.31000 0.31524 0.32736 0.34000 0.35315 0.35862 0.36685 0.37275 0.38161 0.38735 0.39752 0.40034 0.41555 0.42053 0.43593 0.45791 0.47748 0.48855 0.49871 0.51479 0.51782 0.55192 0.55993 0.58102 0.59822 0.60401 0.61146 0.61811 0.64389 0.68312 0.70212 0.71874 0.74195 0.74617 0.75625 0.77170 0.79685 0.80469 0.81728 0.82769 0.85754 0.88999 0.90140 0.92633 0.93456 0.95196 0.98088 1.02139 1.03037 1.05438 1.06397 1.07565 1.10934 1.11731 1.14319 1.15254 1.18095 1.20760 1.23290 1.27300 1.33915 1.34204 1.42292 1.61186 1.71269 1.73539 1.74267 22.27188 22.44277 22.47961 22.53006 22.55186 22.60102 22.62603 22.64906 22.68809 22.76169 31.26167 41.45059 41.51769 41.53057 41.54040 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 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.267210 -0.261904 -0.209232 -0.216059 0.139946 -0.602145 -0.080813 0.547270 -0.518647 0.195219 -0.386071 -0.684282 0.165860 -0.331648 -0.202140 0.246331 0.238929 0.269668 0.263839 0.241706 0.236310 0.238276 0.243541 0.253447 0.239449 0.240361 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N C C C C C C C C C C -0.267210 -0.261904 -0.209232 -0.216059 0.139946 -0.116885 0.188855 0.547270 -0.254809 0.195219 -0.144365 0.033845 0.165860 -0.078201 0.277670 0.00000 -1.82506198e+00 -1.02796437e-01 4.21481766e-01 1.90744675e+02 9.11838620e+00 1.24056890e+02 -1.00908345e+01 8.59161419e+00 7.80191337e+01 -34.1632 -6.4780 -0.0006 -0.0002 0.0000 5.9248 7.4943 25.3087 32.5112 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 -33.9334 25.2344 32.4608 42.7417 63.1837 168.1828 176.9626 202.8311 227.2936 256.1854 281.3155 326.5363 349.2984 415.2287 425.1407 491.2767 507.6088 588.3548 600.6264 657.0199 665.5972 680.8561 720.9840 760.6572 778.9225 795.6183 820.4661 839.6101 864.7035 887.2745 898.0587 927.9725 934.8249 977.7533 1039.7183 1059.9724 1065.8709 1072.8308 1119.6439 1119.9850 1133.2900 1185.2487 1216.3382 1227.8120 1254.4530 1256.9285 1273.8812 1321.3791 1330.1392 1365.3332 1388.8665 1399.4475 1429.9254 1441.3794 1469.3263 1471.3118 1477.9289 1482.4472 1488.7633 1609.8103 1627.3698 3000.2928 3001.9711 3015.5717 3060.6487 3077.2281 3094.2758 3102.1838 3110.5791 3133.6640 3165.6174 3181.8560 2.3149 9.6386 4.7114 5.0210 5.9945 7.0328 6.4896 1.0857 5.2199 4.3347 3.5895 3.4543 4.0935 3.4554 3.2300 6.1664 3.9863 5.6628 4.2391 4.6526 8.9392 9.6432 4.5111 6.1746 6.0678 3.2160 1.6505 8.5823 1.9526 1.7601 1.9896 2.1323 1.3520 5.2250 1.8964 3.0167 1.4552 1.7051 2.3290 1.0485 1.3803 1.7050 2.4268 1.8593 1.8125 4.1985 1.3935 1.5352 1.3860 1.2785 1.2420 3.9069 3.6539 4.4315 1.0582 1.0819 2.1110 1.0815 1.3569 7.7429 8.2404 1.0366 1.0598 1.0534 1.0924 1.0967 1.1191 1.1002 1.0999 1.0903 1.0931 1.0954 0.0016 0.0036 0.0029 0.0054 0.0141 0.1172 0.1197 0.0263 0.1589 0.1676 0.1674 0.2170 0.2943 0.3510 0.3440 0.8769 0.6052 1.1549 0.9010 1.1833 2.3333 2.6338 1.3816 2.1049 2.1691 1.1994 0.6546 3.5646 0.8602 0.8164 0.9454 1.0819 0.6961 2.9430 1.2078 1.9970 0.9741 1.1563 1.7202 0.7749 1.0445 1.4113 2.1154 1.6515 1.6805 3.9081 1.3324 1.5794 1.4448 1.4043 1.4116 4.5081 4.4019 5.4245 1.3461 1.3800 2.7167 1.4004 1.7719 11.8224 12.8579 5.4977 5.6270 5.6438 6.0293 6.1189 6.3133 6.2380 6.2703 6.3081 6.4541 6.5342 14.9233 0.1273 1.9821 1.0301 1.3054 5.5714 0.1135 0.2310 0.8022 1.6837 3.3779 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