Gaussian 09 GINC-KIMIK2156 CBGUSER 000161086 EM64L-G09RevD.01 5-Sep-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 211.0483609999999 0 1 AuxInfo=1/0/N:9,10,11,13,12,14,8,7,2,5,3,4,6,1/E:(11,12)/CRV:6.3,10.1,13.1,14.4/rA:29P4OOOO1O1NNCCCCCC3HHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;s9;s9;s8s11;s7s10;s2s5s12;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21271.inp" -scrdir="/scratch/" chk=000161086.chk nprocshared=12 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 000161086 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 31 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 3 4 5 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 3 4 6 7 14 27 28 29 14 13 24 12 25 26 10 11 15 16 13 17 18 12 19 20 14 21 22 23 1.6239 1.624 1.5055 1.6545 1.356 0.9809 0.981 0.981 1.2257 1.4582 1.0198 1.4635 1.0188 1.0195 1.5307 1.5347 1.0968 1.096 1.5286 1.0972 1.0973 1.534 1.0973 1.0979 1.5147 1.096 1.0955 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 3 4 4 6 14 1 1 1 1 13 12 12 25 10 10 10 11 11 15 9 9 9 13 13 17 9 9 9 12 12 19 8 8 8 11 11 14 7 7 7 10 10 22 2 2 5 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 4 6 7 6 7 7 27 28 29 13 24 24 25 26 26 11 15 16 15 16 16 13 17 18 17 18 18 12 19 20 19 20 20 11 14 21 14 21 21 10 22 23 22 23 23 5 12 12 101.2505 112.0631 107.0003 112.0938 106.6397 116.5274 111.9219 118.7041 118.6922 119.8506 116.2959 108.87 110.4531 109.6812 106.123 113.5874 109.0001 107.9334 109.2976 109.9579 106.8369 111.0575 109.4164 109.277 109.9398 109.9076 107.1568 114.7167 108.5821 108.8036 109.2734 108.8156 106.3203 111.3702 107.6571 107.8674 113.0203 109.2965 107.4274 110.3321 109.499 109.4224 110.5765 109.2946 107.6664 122.6818 114.173 123.14 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 4 6 7 3 6 7 3 3 4 4 6 6 27 27 1 1 1 24 24 24 25 25 25 26 26 26 11 11 11 15 15 15 16 16 16 10 10 10 15 15 15 16 16 16 9 9 9 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 8 8 11 11 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 4 4 4 7 7 7 7 7 7 14 14 13 13 13 13 13 13 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 28 28 28 29 29 29 13 24 13 24 13 24 5 12 10 22 23 10 22 23 11 14 21 11 14 21 13 17 18 13 17 18 13 17 18 12 19 20 12 19 20 12 19 20 7 22 23 7 22 23 7 22 23 8 14 21 8 14 21 8 14 21 2 5 2 5 2 5 73.0553 -46.5761 -175.468 -72.994 46.6155 175.2543 66.2708 -68.1173 173.9871 39.5991 -60.0017 165.6102 0.2143 179.4132 164.5802 -73.4936 44.2955 -58.0339 63.8923 -178.3186 -67.6961 56.7234 172.3716 175.6775 -59.9031 55.7451 -178.9915 59.4625 -57.5787 -56.8693 -178.4153 64.5435 58.8154 -62.7306 -179.7718 -177.0564 60.3892 -54.9293 60.9865 -61.5679 -176.8863 -55.9917 -178.5461 66.1354 -179.6672 59.0453 -59.3057 -58.4279 -179.7154 61.9336 59.2902 -61.9973 179.6517 59.7086 -61.634 178.792 -178.111 60.5463 -59.0276 -62.4121 176.2453 56.6713 175.7689 -5.0364 -60.8129 118.3818 59.831 -120.9743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 5941 LenP2D= 19094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.35D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00114 0.00202 0.00217 0.00291 0.00324 0.00360 0.00374 0.00424 0.00658 0.01320 0.02245 0.02963 0.03367 0.03598 0.03627 0.03868 0.04439 0.04666 0.04829 0.04849 0.04869 0.05503 0.05563 0.06344 0.08151 0.08267 0.08521 0.09235 0.09727 0.11792 0.12110 0.12181 0.12437 0.12914 0.13081 0.13417 0.14913 0.15711 0.16015 0.16156 0.16251 0.17947 0.18225 0.19493 0.21339 0.21599 0.21871 0.22142 0.22512 0.23138 0.24711 0.26144 0.28473 0.29053 0.29442 0.29605 0.30212 0.31748 0.33962 0.33972 0.34004 0.34039 0.34066 0.34149 0.34167 0.34220 0.34345 0.36430 0.38903 0.39311 0.42186 0.44451 0.44556 0.45603 0.51201 0.51279 0.51567 0.53311 0.70482 0.92311 RFO step: Lambda=-5.45781578D-08. 1 2 3 0.00211803 0.00000363 0.00000000 0.00000307 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D65 D66 D67 D68 3.28200 3.27099 3.01246 3.20424 2.65181 1.88270 1.87435 1.87054 2.36374 2.78894 1.92998 2.77133 1.93855 1.93649 2.91986 2.91864 2.09610 2.09438 2.91355 2.09160 2.09919 2.94709 2.09235 2.08955 2.91470 2.08863 2.09670 2.09069 1.86821 1.93654 1.78884 2.00047 1.69006 2.14660 1.91275 1.97133 1.98109 2.16619 2.03131 2.06791 1.97522 1.98510 1.93441 1.94857 1.90903 1.90303 1.92456 1.90991 1.86681 1.96004 1.92525 1.90491 1.90241 1.90474 1.86391 1.99595 1.91890 1.90915 1.89560 1.85684 1.88350 1.94887 1.97084 1.89671 1.90916 1.86717 1.86631 1.93304 1.93225 1.89316 1.92272 1.91199 1.86928 2.13030 1.94614 2.20660 1.82584 -0.36853 -2.68991 -1.87505 0.28040 2.56955 1.00338 -1.93313 2.90926 -0.02725 -1.18685 2.15983 -0.00557 3.11929 2.55791 -1.58717 0.45907 -0.79275 1.34535 -2.89160 -1.28184 0.87820 2.94586 2.77343 -1.34972 0.71794 -3.13331 1.02400 -1.01871 -0.99837 -3.12425 1.11623 1.03748 -1.08840 -3.13110 3.13602 0.99839 -1.06694 1.01003 -1.12760 3.09025 -1.03878 3.10677 1.04144 3.09600 0.95236 -1.09961 -1.04834 3.09121 1.03924 0.98131 -1.16233 3.06888 1.04662 -1.14783 3.11977 -3.08630 1.00243 -1.01316 -1.06282 3.02592 1.01033 2.82705 -0.33217 -1.27438 1.84959 0.74176 -2.41746 -0.00001 0.00009 -0.00008 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00034 0.00059 0.00001 0.00003 0.00008 0.00001 -0.00003 0.00007 0.00004 0.00002 0.00005 0.00029 0.00008 0.00007 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00014 0.00003 -0.00001 -0.00037 -0.00006 0.00002 -0.00002 0.00009 0.00021 -0.00013 -0.00027 -0.00009 0.00017 -0.00008 0.00035 -0.00042 0.00019 -0.00017 -0.00010 -0.00029 -0.00024 -0.00014 0.00001 -0.00002 0.00003 0.00007 -0.00009 0.00000 -0.00004 0.00006 -0.00002 0.00002 -0.00003 0.00002 0.00007 0.00007 0.00001 0.00002 -0.00013 -0.00004 -0.00017 0.00000 0.00001 -0.00007 -0.00002 0.00027 -0.00006 0.00007 0.00005 -0.00002 0.00000 -0.00004 -0.00005 0.00006 -0.00001 -0.00060 -0.00046 -0.00072 0.00060 0.00076 0.00075 -0.00151 -0.00109 -0.00147 -0.00105 -0.00181 -0.00139 -0.00023 -0.00045 0.00131 0.00129 0.00132 0.00088 0.00085 0.00088 -0.00044 -0.00066 -0.00032 0.00022 0.00001 0.00034 -0.00021 -0.00025 -0.00029 -0.00014 -0.00017 -0.00022 -0.00013 -0.00017 -0.00021 -0.00033 -0.00045 -0.00044 -0.00035 -0.00047 -0.00047 -0.00034 -0.00046 -0.00046 -0.00020 -0.00023 -0.00017 -0.00014 -0.00017 -0.00011 -0.00013 -0.00016 -0.00010 -0.00045 -0.00028 -0.00055 -0.00030 -0.00013 -0.00041 -0.00040 -0.00024 -0.00051 -0.00263 -0.00286 -0.00290 -0.00313 -0.00281 -0.00305 0.00009 0.00005 -0.00010 -0.00005 -0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00008 -0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00010 -0.00002 -0.00002 0.00001 0.00014 -0.00015 0.00008 0.00003 -0.00015 0.00008 0.00005 -0.00014 -0.00005 -0.00004 0.00000 0.00010 0.00006 0.00007 0.00011 0.00000 0.00004 -0.00003 0.00002 -0.00005 0.00001 -0.00006 0.00000 0.00006 0.00002 0.00005 -0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00005 0.00003 -0.00002 0.00007 -0.00018 0.00005 0.00007 0.00012 -0.00011 -0.00010 0.00005 0.00005 -0.00002 0.00005 -0.00005 -0.00001 0.00008 0.00004 -0.00002 0.00080 0.00073 0.00074 0.00020 -0.00018 0.00032 -0.00006 0.00027 -0.00011 -0.00017 -0.00029 -0.00229 -0.00222 -0.00236 -0.00192 -0.00184 -0.00199 -0.00019 -0.00042 -0.00030 -0.00045 -0.00069 -0.00057 0.00007 0.00009 0.00013 0.00013 0.00015 0.00018 0.00014 0.00016 0.00020 0.00017 0.00017 0.00022 0.00011 0.00010 0.00016 0.00011 0.00010 0.00016 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00008 -0.00006 -0.00010 -0.00028 -0.00013 -0.00015 -0.00025 -0.00011 -0.00013 -0.00028 -0.00014 -0.00016 -0.00138 -0.00150 -0.00150 -0.00162 -0.00150 -0.00162 -0.00025 0.00063 -0.00009 -0.00001 0.00003 0.00001 -0.00001 0.00005 0.00004 -0.00001 0.00001 0.00021 0.00006 0.00005 0.00002 -0.00003 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00009 0.00004 0.00001 -0.00027 -0.00008 0.00000 -0.00001 0.00023 0.00007 -0.00005 -0.00025 -0.00024 0.00024 -0.00003 0.00021 -0.00047 0.00016 -0.00016 0.00000 -0.00022 -0.00016 -0.00004 0.00001 0.00001 0.00001 0.00009 -0.00013 0.00001 -0.00011 0.00007 0.00004 0.00003 0.00001 -0.00005 0.00007 0.00009 -0.00002 0.00001 -0.00008 -0.00008 -0.00015 -0.00001 0.00007 -0.00025 0.00003 0.00033 0.00006 -0.00004 -0.00005 0.00003 0.00005 -0.00006 0.00000 0.00002 -0.00002 -0.00053 -0.00042 -0.00074 0.00139 0.00149 0.00148 -0.00131 -0.00127 -0.00115 -0.00111 -0.00154 -0.00150 -0.00040 -0.00074 -0.00098 -0.00093 -0.00105 -0.00104 -0.00099 -0.00111 -0.00062 -0.00108 -0.00062 -0.00023 -0.00068 -0.00023 -0.00014 -0.00016 -0.00017 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00015 -0.00028 -0.00022 -0.00024 -0.00037 -0.00031 -0.00023 -0.00036 -0.00030 -0.00021 -0.00022 -0.00020 -0.00017 -0.00018 -0.00016 -0.00020 -0.00021 -0.00019 -0.00072 -0.00041 -0.00070 -0.00056 -0.00025 -0.00053 -0.00069 -0.00038 -0.00066 -0.00401 -0.00436 -0.00440 -0.00476 -0.00431 -0.00467 3.28175 3.27162 3.01237 3.20422 2.65184 1.88271 1.87433 1.87060 2.36378 2.78893 1.92999 2.77154 1.93861 1.93655 2.91989 2.91861 2.09606 2.09437 2.91353 2.09158 2.09921 2.94718 2.09239 2.08956 2.91443 2.08855 2.09670 2.09069 1.86844 1.93660 1.78879 2.00022 1.68982 2.14684 1.91272 1.97154 1.98062 2.16635 2.03115 2.06791 1.97500 1.98494 1.93437 1.94858 1.90904 1.90303 1.92466 1.90978 1.86682 1.95993 1.92531 1.90496 1.90245 1.90476 1.86386 1.99602 1.91899 1.90913 1.89561 1.85677 1.88341 1.94872 1.97082 1.89678 1.90891 1.86720 1.86665 1.93310 1.93221 1.89311 1.92274 1.91204 1.86922 2.13030 1.94616 2.20658 1.82531 -0.36895 -2.69065 -1.87365 0.28189 2.57104 1.00207 -1.93440 2.90811 -0.02835 -1.18839 2.15833 -0.00597 3.11855 2.55694 -1.58810 0.45802 -0.79379 1.34436 -2.89271 -1.28246 0.87712 2.94524 2.77320 -1.35041 0.71771 -3.13345 1.02384 -1.01887 -0.99838 -3.12428 1.11620 1.03750 -1.08840 -3.13111 3.13587 0.99811 -1.06716 1.00979 -1.12797 3.08994 -1.03901 3.10642 1.04115 3.09580 0.95215 -1.09980 -1.04851 3.09102 1.03907 0.98110 -1.16255 3.06869 1.04590 -1.14824 3.11907 -3.08686 1.00219 -1.01369 -1.06351 3.02554 1.00967 2.82304 -0.33654 -1.27878 1.84483 0.73745 -2.42213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000013 0.009702 0.002118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.785166e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 3 4 5 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 3 4 6 7 14 27 28 29 14 13 24 12 25 26 10 11 15 16 13 17 18 12 19 20 14 21 22 23 1.7368 1.7309 1.5941 1.6956 1.4033 0.9963 0.9919 0.9898 1.2508 1.4758 1.0213 1.4665 1.0258 1.0247 1.5451 1.5445 1.1092 1.1083 1.5418 1.1068 1.1108 1.5595 1.1072 1.1057 1.5424 1.1053 1.1095 1.1063 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 3 4 4 6 14 1 1 1 1 13 12 12 25 10 10 10 11 11 15 9 9 9 13 13 17 9 9 9 12 12 19 8 8 8 11 11 14 7 7 7 10 10 22 2 2 5 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 4 6 7 6 7 7 27 28 29 13 24 24 25 26 26 11 15 16 15 16 16 13 17 18 17 18 18 12 19 20 19 20 20 11 14 21 14 21 21 10 22 23 22 23 23 5 12 12 107.0404 110.9554 102.4927 114.6183 96.8334 122.9912 109.5926 112.9486 113.5079 124.1137 116.3855 118.4827 113.1718 113.738 110.8335 111.6449 109.3792 109.0353 110.2694 109.43 106.9603 112.302 110.3085 109.1434 109.0002 109.1338 106.7942 114.3596 109.945 109.3862 108.61 106.3892 107.9163 111.6618 112.9206 108.6732 109.3869 106.981 106.9318 110.7552 110.7095 108.47 110.1635 109.5489 107.1018 122.0572 111.5058 126.4291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 4 6 7 3 6 7 3 3 4 4 6 6 27 27 1 1 1 24 24 24 25 25 25 26 26 26 11 11 11 15 15 15 16 16 16 10 10 10 15 15 15 16 16 16 9 9 9 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 8 8 11 11 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 3 3 3 4 4 4 7 7 7 7 7 7 14 14 13 13 13 13 13 13 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 28 28 28 29 29 29 13 24 13 24 13 24 5 12 10 22 23 10 22 23 11 14 21 11 14 21 13 17 18 13 17 18 13 17 18 12 19 20 12 19 20 12 19 20 7 22 23 7 22 23 7 22 23 8 14 21 8 14 21 8 14 21 2 5 2 5 2 104.6129 -21.1152 -154.1206 -107.4324 16.0658 147.2246 57.4893 -110.7603 166.6884 -1.5613 -68.0015 123.7489 -0.3189 178.7224 146.5576 -90.9383 26.3027 -45.4215 77.0826 -165.6764 -73.4438 50.3171 168.7853 158.9057 -77.3335 41.1348 -179.5253 58.6707 -58.3675 -57.2026 -179.0066 63.9551 59.4433 -62.3607 -179.3989 179.6809 57.2035 -61.1311 57.8705 -64.6069 177.0584 -59.5176 178.0049 59.6703 177.3879 54.5664 -63.0027 -60.0654 177.1131 59.5439 56.2247 -66.5968 175.834 59.9669 -65.7657 178.7495 -176.8322 57.4352 -58.0495 -60.895 173.3724 57.8876 161.9778 -19.0321 -73.0166 105.9735 42.4996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0483609999999 AuxInfo=1/0/N:9,10,11,13,12,14,8,7,2,5,3,4,6,1/E:(11,12)/CRV:6.3,10.1,13.1,14.4/rA:29P4OOOO1O1NNCCCCCC3HHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;s9;s9;s8s11;s7s10;s2s5s12;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.452544 0.000000 1.623946 8.512422 0.000000 1.624044 9.576328 2.510738 0.000000 8.426540 2.266349 8.444812 9.804886 0.000000 1.505471 9.079704 2.596211 2.596761 8.722431 0.000000 1.654490 7.025695 2.635461 2.629391 7.239639 2.688621 0.000000 7.927728 3.638183 8.443244 9.250939 2.656500 7.961082 6.680866 0.000000 5.200741 3.662325 5.678600 6.434647 3.680953 5.606378 3.807908 3.036939 0.000000 3.998917 4.842771 4.697306 5.053615 5.168581 4.597724 2.451928 4.431430 1.530702 0.000000 6.528555 2.991417 7.101991 7.613543 3.489825 6.957110 5.016155 2.476109 1.534740 2.564869 0.000000 7.776781 2.411534 8.225357 8.980490 2.413908 8.083102 6.357175 1.463525 2.584044 3.948476 1.533975 0.000000 2.695440 5.822383 3.253024 4.003892 5.825840 3.321038 1.458209 5.371813 2.522114 1.528592 3.909393 5.105882 0.000000 8.145110 1.356035 8.299135 9.406338 1.225750 8.559309 6.795727 2.404407 3.114879 4.543392 2.542601 1.514739 5.464740 0.000000 5.376111 3.197953 5.533923 6.658078 3.197612 5.901037 4.080118 3.415948 1.096755 2.153848 2.161211 2.838746 2.726221 2.790653 0.000000 5.244165 4.297197 5.783959 6.611626 3.727147 5.352731 4.068721 2.691989 1.095950 2.139450 2.169046 2.810834 2.724989 3.437592 1.760763 0.000000 4.176233 5.507108 5.193547 5.090917 5.799266 4.581514 2.694832 4.556582 2.159527 1.097209 2.804996 4.223431 2.164350 5.117776 3.060298 2.480964 0.000000 4.339136 4.698495 4.917362 5.142621 5.484298 5.215295 2.701100 5.023756 2.157786 1.097270 2.788257 4.241101 2.163986 4.711635 2.507472 3.048715 1.765832 0.000000 6.749358 2.705310 7.245528 7.685817 3.900413 7.388302 5.152439 3.413883 2.152400 2.800435 1.097309 2.160640 4.199871 2.790891 2.485255 3.063653 3.154211 2.575441 0.000000 6.627309 3.964056 7.429726 7.617146 4.392166 6.948259 5.118359 2.736527 2.155671 2.761913 1.097862 2.155156 4.187695 3.473789 3.060594 2.528783 2.552093 3.064616 1.756828 0.000000 8.655559 2.659952 9.172770 9.770896 3.093068 8.990135 7.170724 2.080215 3.512536 4.721701 2.159940 1.095966 6.010007 2.118954 3.827950 3.802564 4.864713 4.879544 2.477944 2.456055 0.000000 3.048296 5.542817 3.024219 4.370494 5.542081 3.826832 2.095919 5.604326 2.766694 2.171115 4.200271 5.244492 1.095483 5.291991 2.514621 3.075173 3.076578 2.520733 4.380120 4.721869 6.201104 0.000000 2.829520 6.227322 3.476045 4.323982 5.839693 2.923326 2.095207 5.170219 2.749324 2.155077 4.190904 5.210287 1.095813 5.639956 3.052487 2.494427 2.501864 3.065164 4.724643 4.384775 6.168674 1.769038 0.000000 2.296125 6.911275 2.975089 2.770637 7.432032 3.571658 1.019781 7.035244 4.048609 2.626714 5.095267 6.503875 2.031803 6.878299 4.235718 4.547546 2.964810 2.438448 5.011297 5.244577 7.242232 2.399772 2.936964 0.000000 7.352467 3.882252 7.772492 8.766973 2.503135 7.318526 6.236609 1.018764 2.760667 4.179247 2.752090 2.054703 4.860369 2.583853 3.006192 2.171974 4.423518 4.897464 3.737259 3.156746 2.936045 5.017956 4.539194 6.681554 0.000000 8.883001 3.850838 9.333386 10.236401 2.595035 8.882309 7.665756 1.019525 3.988220 5.424233 3.360696 2.046063 6.327408 2.598366 4.223308 3.640568 5.575081 5.978979 4.181989 3.642294 2.339960 6.486672 6.097691 8.017291 1.629166 0.000000 8.861604 0.980870 8.747716 10.006069 2.387217 9.526419 7.514438 4.350365 4.331779 5.490368 3.883146 3.277172 6.300847 1.947844 3.666805 4.930822 6.257408 5.320306 3.589974 4.897921 3.563765 5.864629 6.712779 7.379556 4.465161 4.450588 0.000000 2.264906 9.372097 0.980989 2.880295 9.188784 2.848746 3.550821 9.232419 6.560487 5.634124 8.014545 9.089145 4.156287 9.124841 6.388003 6.584387 6.099900 5.893470 8.193919 8.342477 10.061444 3.906340 4.233561 3.919010 8.509555 10.097942 9.564336 0.000000 2.264848 10.498625 2.879679 0.980962 10.644539 2.849480 3.545532 10.092822 7.327610 5.982090 8.543475 9.885743 4.859320 10.298851 7.533192 7.435722 5.998573 6.112990 8.648010 8.536984 10.696507 5.180575 5.061357 3.740451 9.568084 11.069249 10.905285 2.920261 0.000000 1.4898956 0.1619648 0.1600188 -18.71795 -14.01975 -13.97469 -10.03748 -9.94859 -9.93890 -9.90246 -9.90239 -9.89998 -6.49034 -4.70664 -4.70585 -4.70499 -1.04667 -1.01904 -0.95969 -0.95542 -0.90029 -0.86017 -0.82739 -0.73776 -0.69303 -0.65158 -0.61020 -0.58093 -0.55803 -0.53390 -0.53087 -0.50346 -0.47179 -0.45760 -0.44214 -0.42791 -0.42608 -0.41021 -0.39879 -0.39438 -0.37507 -0.36324 -0.35654 -0.34721 -0.34234 -0.33714 -0.32380 -0.30913 -0.30377 -0.29638 -0.29468 -0.28975 -0.28421 -0.24281 -0.24122 -0.23866 -0.22238 -0.19063 -0.05126 -0.01514 0.02380 0.02942 0.04817 0.06132 0.08217 0.09055 0.09162 0.10628 0.11475 0.11827 0.12232 0.12900 0.13171 0.14700 0.15611 0.16160 0.17423 0.18328 0.19352 0.19822 0.19994 0.20395 0.21509 0.22818 0.23621 0.24120 0.26933 0.28884 0.29005 0.29910 0.31901 0.33278 0.35322 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1.03011 1.03795 0.07323 1.83212 1.83195 1.83221 0.16497 0.16525 0.16523 0.59039 0.58291 0.58448 0.35850 0.24036 0.24131 1.13228 0.85944 0.95114 0.86451 1.25252 1.02643 1.20033 0.49058 0.21107 0.40396 1.13217 0.85968 0.92160 0.93052 1.16938 1.13312 1.20994 0.44857 0.42525 0.45227 1.13214 0.85973 0.91966 0.93049 1.00087 1.32473 1.19213 0.26921 0.56951 0.49368 1.13248 0.85921 0.97404 0.83330 1.02887 1.28512 1.08604 0.37444 0.42484 0.22937 1.13254 0.85917 0.95499 0.98233 1.17698 1.10819 1.10567 0.47197 0.40686 0.41011 1.15917 0.83114 0.81276 0.83536 0.93210 1.20822 0.98899 0.16749 0.51615 0.24683 1.15936 0.83102 0.84299 0.77884 0.97744 1.16119 0.93312 0.17682 0.49446 0.15955 1.17423 0.81424 0.72275 0.61545 0.86293 0.92354 0.89706 0.05024 0.18505 0.14748 1.17425 0.81418 0.72492 0.61439 0.86170 0.93073 0.88632 0.04726 0.19566 0.12883 1.17425 0.81418 0.72582 0.61997 0.84187 0.94217 0.89397 0.02644 0.18891 0.14103 1.17430 0.81406 0.73435 0.58425 0.92650 0.83040 0.86729 0.17543 0.09705 0.05130 1.17428 0.81423 0.73200 0.62416 0.77989 0.96191 0.90959 0.00771 0.20428 0.14270 1.17462 0.81384 0.81359 0.22064 0.72896 0.89335 0.83532 0.17785 0.12313 0.10384 0.51980 0.27160 0.51879 0.27371 0.51448 0.25076 0.51840 0.29450 0.51537 0.27037 0.51416 0.25339 0.51668 0.21452 0.52027 0.24673 0.51605 0.23015 0.49347 0.17566 0.50702 0.22424 0.50902 0.21712 0.47780 0.14201 0.46963 0.13303 0.46629 0.12587 -0.2158 4.2058 2.0457 4.6819 -72.6851 -95.3110 -96.7367 10.1166 -4.0713 -2.0162 15.5592 -7.0668 -8.4924 10.1166 -4.0713 -2.0162 49.6518 39.4211 2.9407 -52.9555 88.5460 8.2512 -30.9674 1.6828 7.9972 -31.7118 -5230.5889 -533.2889 -464.0372 314.1906 -150.2912 -162.6557 -12.0621 17.1305 2.5461 -1229.7718 -1382.4073 -166.2251 -84.8585 -25.2961 83.5107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0483609999999 AuxInfo=1/0/N:9,10,11,13,12,14,8,7,2,5,3,4,6,1/E:(11,12)/CRV:6.3,10.1,13.1,14.4/rA:29P4OOOO1O1NNCCCCCC3HHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;s9;s9;s8s11;s7s10;s2s5s12;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.827144 0.000000 1.736759 9.059199 0.000000 1.730931 9.613052 2.788256 0.000000 8.468479 2.323159 8.387600 9.582148 0.000000 1.594125 9.662699 2.745525 2.799333 9.164956 0.000000 1.695610 7.214899 2.676839 2.563131 7.078093 2.891360 0.000000 8.081277 3.713384 8.443819 9.346710 2.902712 8.322821 6.810046 0.000000 5.305851 3.869815 5.730887 6.418135 3.557137 5.899635 3.862432 3.068193 0.000000 4.033220 4.985328 4.754808 4.981065 4.999220 4.741151 2.483532 4.490571 1.545125 0.000000 6.561186 3.061823 7.171019 7.512560 3.442075 7.088869 5.038991 2.504255 1.544480 2.556032 0.000000 7.889310 2.436203 8.316336 8.948929 2.496977 8.362693 6.422085 1.466525 2.608549 3.970678 1.559532 0.000000 2.803594 6.083522 3.247358 3.997841 5.695167 3.682116 1.475842 5.474827 2.563707 1.541786 3.934532 5.171746 0.000000 8.307278 1.403278 8.472523 9.313545 1.250839 8.995200 6.801046 2.508292 3.122856 4.512266 2.531412 1.542393 5.505308 0.000000 5.580082 3.493220 5.702303 6.656560 2.944648 6.367367 4.137480 3.416050 1.109207 2.180628 2.191517 2.853741 2.784606 2.776470 0.000000 5.365965 4.553785 5.722694 6.696971 3.750967 5.706560 4.169906 2.740131 1.108297 2.175494 2.180042 2.852984 2.796673 3.532140 1.782099 0.000000 4.083195 5.606297 5.127131 5.005969 5.720265 4.484871 2.727579 4.654805 2.190800 1.106828 2.798847 4.265870 2.171024 5.116232 3.101949 2.532522 0.000000 4.385625 4.762000 5.133241 4.975119 5.215169 5.321304 2.700951 5.064239 2.178788 1.110845 2.779895 4.242673 2.175737 4.607795 2.533520 3.091059 1.780321 0.000000 6.773409 2.718072 7.423095 7.497042 3.778466 7.475997 5.141116 3.440626 2.185874 2.781567 1.107224 2.181785 4.219983 2.730274 2.560629 3.098073 3.112858 2.544120 0.000000 6.616178 3.977693 7.440850 7.563832 4.389311 6.937815 5.191022 2.719990 2.177578 2.803854 1.105744 2.151268 4.236068 3.462592 3.099842 2.505718 2.591839 3.141022 1.789379 0.000000 8.703315 2.538749 9.252675 9.666726 3.243739 9.150505 7.196821 2.100049 3.523924 4.714009 2.158830 1.105255 6.047891 2.143249 3.846714 3.830135 4.864601 4.849563 2.458199 2.421899 0.000000 3.323140 5.841765 3.219010 4.415398 5.305559 4.405067 2.137119 5.642818 2.775799 2.188029 4.218467 5.276847 1.109524 5.295149 2.535429 3.092748 3.094599 2.560153 4.426277 4.764490 6.222862 0.000000 2.853788 6.587210 3.198601 4.373815 5.879329 3.295304 2.106343 5.343510 2.831807 2.177760 4.255507 5.342485 1.106348 5.800336 3.166067 2.611613 2.497918 3.090547 4.782892 4.431718 6.269022 1.782414 0.000000 2.336095 7.158593 3.344925 2.489021 7.329897 3.617924 1.021301 7.197248 4.181049 2.713678 5.160294 6.614649 2.158422 6.942154 4.420979 4.706579 2.964195 2.506055 5.045098 5.332164 7.294701 2.648325 3.014001 0.000000 7.657307 4.059853 7.846018 9.022032 2.686167 7.902164 6.486619 1.025838 2.887412 4.350422 2.862396 2.094513 5.074654 2.702183 3.067406 2.332878 4.644352 5.041621 3.845456 3.231673 2.978157 5.139044 4.833099 6.978527 0.000000 9.089209 4.041509 9.423924 10.369051 3.206169 9.286824 7.834034 1.024748 4.080884 5.509170 3.397540 2.100177 6.492776 2.909081 4.351398 3.741818 5.645283 6.047839 4.228424 3.547507 2.341512 6.630182 6.331886 8.218018 1.688253 0.000000 9.237745 0.996280 9.312728 9.989341 2.404342 10.171079 7.645552 4.456430 4.494421 5.578170 3.921251 3.306994 6.518617 1.974685 3.902648 5.177059 6.315720 5.302442 3.552225 4.900932 3.488391 6.117301 7.057757 7.571807 4.656979 4.730661 0.000000 2.311589 9.861934 0.991862 3.355073 9.036132 2.787322 3.535120 8.995625 6.444562 5.545703 7.909989 8.998789 4.032315 9.188894 6.440595 6.298905 5.841138 6.022407 8.246464 8.134025 9.958862 4.038111 3.761049 4.258648 8.343110 9.949835 10.118323 0.000000 2.311441 10.517078 3.380235 0.989849 10.481725 2.859917 3.412529 10.092997 7.237267 5.785991 8.299402 9.751403 4.835643 10.195634 7.545883 7.450755 5.678732 5.825189 8.313225 8.259914 10.445775 5.327095 5.087050 3.380235 9.779244 11.109019 10.925734 3.715532 0.000000 1.4049754 0.1567865 0.1547666 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= 169 170 170 170 170 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 5900 LenP2D= 18873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.31D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1062.91109657057 -1063.10372238531 -0.192625814747 -1063.25100522338 -0.147282838064 -1061.95426718646 1.296738036920 -1063.41702321649 -1.462756030031 -1063.50443499990 -0.087411783414 -1063.51881414857 -0.014379148671 -1063.52507306736 -0.006258918782 -1063.52544406660 -0.000370999246 -1063.52545335156 -0.000009284955 -1063.52552132803 -0.000067976473 -1063.52552122630 0.000000101725 -1063.52552154929 -0.000000322989 -1063.52552163724 -0.000000087948 -1063.52552165455 -0.000000017305 -1063.52552165650 -0.000000001960 -1063.52552165676 -0.000000000251 -1063.52552165679 -0.000000000031 -1063.52552165680 -0.000000000012 -1063.52552166 19 1.060571452946e+03 -4.596203375377e+03 1.426569175148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890790. IVT= 116864 IEndB= 116864 NGot= 2818572288 MDV= 2691549079 LenX= 2691549079 LenY= 2691516954 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.49166376e-02 1.65467887e+00 8.04827558e-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 27 28 29 15 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008135495 -0.010063883 0.010694495 0.000463981 0.007513729 0.029951929 -0.004887667 0.063343842 -0.018771848 0.030871565 0.000936957 0.051878900 -0.008240315 0.016311071 -0.040739105 0.007352988 -0.060815562 -0.064965817 -0.011286083 0.013749867 0.029312461 0.000348430 -0.013409825 0.001836007 -0.003161407 0.000851389 -0.001816426 -0.003196190 -0.001354763 -0.001713536 0.006780793 0.001677180 0.007341446 0.000441228 -0.007925544 -0.005207776 -0.009841083 -0.007782992 -0.006854324 0.008506967 -0.009131960 0.015067233 -0.001214452 0.008100356 -0.003360169 -0.000254361 -0.004539013 -0.006616594 0.003368667 -0.004910042 0.001579256 0.000527768 0.004226556 0.007596854 -0.001994342 0.004350591 0.005204368 -0.002230177 -0.006157994 -0.000456193 -0.002757080 -0.001876775 0.007053190 -0.005577718 0.008694078 -0.004423691 0.001295222 -0.003539104 -0.004940306 0.006161292 -0.002929121 0.010255648 0.007894723 0.000620570 -0.005781506 -0.008132040 -0.005517696 -0.003218692 -0.003570290 0.010683504 -0.004917342 -0.000390986 0.002389215 -0.004826764 0.000856063 -0.003494631 0.000838302 0.064965817 0.016091905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.56592075839 -1063.56600624688 -0.000085488493 -1063.56599814060 0.000008106280 -1063.56600800480 -0.000009864205 -1063.56606083833 -0.000052833529 -1063.56605996484 0.000000873489 -1063.56606109495 -0.000001130102 -1063.56606110286 -0.000000007917 -1063.56606114969 -0.000000046826 -1063.56606115009 -0.000000000401 -1063.56606115017 -0.000000000082 -1063.56606115017 0.000000000006 -1063.56606115 12 1.059214742795e+03 -4.545009436508e+03 1.402025349365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890790. IVT= 116864 IEndB= 116864 NGot= 2818572288 MDV= 2691549079 LenX= 2691549079 LenY= 2691516954 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.517052 -18.818722 -18.798558 -18.792612 -18.775904 -18.744719 -14.018537 -13.984701 -10.040013 -9.956528 -9.942234 -9.905406 -9.905227 -9.902476 -6.485982 -4.703092 -4.701968 -4.701292 -1.023590 -0.976918 -0.944267 -0.938225 -0.878169 -0.837347 -0.821302 -0.731118 -0.688135 -0.643556 -0.595807 -0.571303 -0.549253 -0.525190 -0.497441 -0.479303 -0.471710 -0.449978 -0.431363 -0.424016 -0.422518 -0.409343 -0.404228 -0.389254 -0.373448 -0.361333 -0.353144 -0.350312 -0.336021 -0.331117 -0.321970 -0.306689 -0.300520 -0.295511 -0.294382 -0.283177 -0.280233 -0.248356 -0.241371 -0.239296 -0.218936 -0.194236 -0.059642 -0.044726 0.004945 0.028480 0.033914 0.051361 0.058706 0.072592 0.080302 0.091678 0.100249 0.103205 0.110281 0.115215 0.126994 0.140330 0.148752 0.152406 0.160549 0.172618 0.184512 0.187089 0.196156 0.200918 0.213233 0.219656 0.226079 0.235904 0.264260 0.281080 0.284938 0.298665 0.315266 0.322243 0.348585 0.357151 0.366566 0.377084 0.397000 0.409720 0.417918 0.419285 0.424478 0.443141 0.450879 0.461227 0.472016 0.482879 0.490340 0.501538 0.508439 0.544589 0.570636 0.581768 0.595840 0.612282 0.624351 0.639064 0.646926 0.660207 0.694642 0.715251 0.726861 0.740590 0.771548 0.778784 0.783797 0.796190 0.801060 0.818282 0.843431 0.845631 0.851984 0.868672 0.903441 0.920263 0.933836 0.959650 0.970788 0.984099 0.994094 1.018649 1.026223 1.037889 1.061185 1.070026 1.138909 1.153439 1.193967 1.200265 1.241413 1.265548 1.343448 1.359297 1.411871 1.453007 1.499596 1.602621 1.680202 1.691317 4.597751 4.635386 4.686562 6.134480 22.390294 22.503061 22.573054 22.608600 22.655299 22.671590 31.451294 31.472541 41.385572 41.440834 41.446994 41.514917 41.526687 166.475334 106.133842 29.116197 29.118100 29.117936 29.117101 29.119130 22.047233 22.049242 15.956945 15.958883 15.959696 15.957319 15.957596 15.957894 15.609650 14.676123 14.677830 14.674214 2.510928 2.518965 2.852584 2.737173 2.826069 1.998498 1.770250 1.447481 1.604733 1.700134 1.910218 1.823117 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2.672368 2.771319 2.895462 2.918065 2.724694 2.684347 2.617293 2.737447 2.938119 3.097018 2.980861 3.128415 4.674268 3.439783 4.269458 3.395172 4.827758 5.035194 5.183094 11.467334 11.495872 11.507956 25.390769 57.405883 57.411186 57.407726 57.396472 57.385686 57.373090 80.075213 80.073465 105.858772 105.852725 105.854219 105.847652 105.841922 431.316845 1.059214742795D+03 PT5025S Tue Sep 5 13:21:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O O N N C C C C C C H H H H H H H H H H H H H H H 1.347971 -0.392262 -0.682503 -0.692167 -0.227711 -0.608802 -0.698223 -0.514791 -0.392959 -0.378238 -0.368603 -0.254928 -0.350748 0.114866 0.208601 0.207500 0.234760 0.187098 0.214255 0.232451 0.268796 0.232995 0.253808 0.330866 0.268740 0.273861 0.380190 0.397338 0.407838 0.00000 -18.74472 -14.01854 -13.98470 -10.04001 -9.95653 -9.94223 -9.90541 -9.90523 -9.90248 -6.48598 -4.70309 -4.70197 -4.70129 -1.02359 -0.97692 -0.94427 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1.01865 1.02622 1.03789 1.06119 1.07003 1.13891 1.15344 1.19397 1.20026 1.24141 1.26555 1.34345 1.35930 1.41187 1.45301 1.49960 1.60262 1.68020 1.69132 4.59775 4.63539 4.68656 6.13448 22.39029 22.50306 22.57305 22.60860 22.65530 22.67159 31.45129 31.47254 41.38557 41.44083 41.44699 41.51492 41.52669 166.47533 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.51705 -18.81872 -18.79856 -18.79261 -18.77590 -18.74472 -14.01854 -13.98470 -10.04001 -9.95653 -9.94223 -9.90541 -9.90523 -9.90248 -6.48598 -4.70309 -4.70197 -4.70129 -1.02359 -0.97692 -0.94427 -0.93823 -0.87817 -0.83735 -0.82130 -0.73112 -0.68814 -0.64356 -0.59581 -0.57130 -0.54925 -0.52519 -0.49744 -0.47930 -0.47171 -0.44998 -0.43136 -0.42402 -0.42252 -0.40934 -0.40423 -0.38925 -0.37345 -0.36133 -0.35314 -0.35031 -0.33602 -0.33112 -0.32197 -0.30669 -0.30052 -0.29551 -0.29438 -0.28318 -0.28023 -0.24836 -0.24137 -0.23930 -0.21894 -0.19424 -0.05964 -0.04473 0.00494 0.02848 0.03391 0.05136 0.05871 0.07259 0.08030 0.09168 0.10025 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72.6757 -100.9184 -3.3839 3.4272 -16.9149 -1405.1798 -1217.4885 -174.0524 -42.0006 -26.0694 42.6527 0 -1063.5660612 9.238E-9 2.537E-5 7.0452801,-7.6736219,0.6283418,3.8350048,-1.2141198,0.4990288 C01 [X(C6H15N2O5P1)] -0.6088695 0.4971582 0.6409307 @ -0.000028895 -0.000079354 -0.000135112 -0.000013503 -0.000010339 -0.000014016 -0.000031970 -0.000034638 -0.000022964 0.000037527 0.000000945 0.000104565 0.000018006 0.000001115 -0.000005140 -0.000015169 0.000063094 0.000040244 0.000010553 0.000001622 0.000016733 -0.000006420 0.000006136 -0.000001353 -0.000010086 0.000011817 -0.000005495 0.000027261 -0.000005934 -0.000005705 0.000005301 0.000022782 -0.000025694 -0.000022383 -0.000025257 0.000014208 -0.000037851 0.000005337 -0.000007064 0.000002244 0.000020856 0.000011329 0.000005390 -0.000004534 -0.000001754 -0.000004240 -0.000005504 0.000006076 -0.000003096 0.000007003 0.000005918 0.000001634 0.000000519 0.000008132 -0.000000854 0.000003336 0.000009192 0.000002154 0.000000360 0.000011062 0.000012523 0.000009991 0.000002217 -0.000001575 -0.000001220 -0.000005717 0.000013547 -0.000002566 0.000002224 0.000006999 0.000003286 0.000002681 -0.000000284 0.000001848 0.000002443 -0.000003210 -0.000007960 0.000011089 0.000007488 0.000007198 -0.000000625 0.000024733 0.000002040 0.000005646 0.000004175 0.000008020 -0.000023122 211.0483609999999 AuxInfo=1/0/N:9,10,11,13,12,14,8,7,2,5,3,4,6,1/E:(11,12)/CRV:6.3,10.1,13.1,14.4/rA:29P4OOOO1O1NNCCCCCC3HHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;s9;s9;s8s11;s7s10;s2s5s12;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000161086 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H15N2O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.0483609999999 0 1 AuxInfo=1/0/N:9,10,11,13,12,14,8,7,2,5,3,4,6,1/E:(11,12)/CRV:6.3,10.1,13.1,14.4/rA:29P4OOOO1O1NNCCCCCC3HHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;s9;s9;s8s11;s7s10;s2s5s12;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24704.inp" -scrdir="/scratch/" chk=000161086-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000161086 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 31 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000201 0.000054 0.106206 0.032033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.225088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1020.2033107305 178 408 178 60 60 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0483609999999 AuxInfo=1/0/N:9,10,11,13,12,14,8,7,2,5,3,4,6,1/E:(11,12)/CRV:6.3,10.1,13.1,14.4/rA:29P4OOOO1O1NNCCCCCC3HHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;s9;s9;s8s11;s7s10;s2s5s12;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.827144 0.000000 1.736758 9.059198 0.000000 1.730931 9.613052 2.788256 0.000000 8.468479 2.323158 8.387599 9.582148 0.000000 1.594125 9.662699 2.745525 2.799333 9.164956 0.000000 1.695610 7.214898 2.676838 2.563130 7.078093 2.891360 0.000000 8.081277 3.713384 8.443819 9.346710 2.902712 8.322821 6.810046 0.000000 5.305851 3.869815 5.730886 6.418135 3.557137 5.899635 3.862432 3.068194 0.000000 4.033220 4.985328 4.754807 4.981064 4.999220 4.741150 2.483532 4.490572 1.545125 0.000000 6.561186 3.061823 7.171019 7.512560 3.442075 7.088869 5.038991 2.504255 1.544480 2.556033 0.000000 7.889310 2.436203 8.316336 8.948928 2.496977 8.362693 6.422085 1.466526 2.608549 3.970678 1.559532 0.000000 2.803594 6.083522 3.247357 3.997841 5.695166 3.682116 1.475842 5.474827 2.563707 1.541786 3.934533 5.171746 0.000000 8.307277 1.403277 8.472522 9.313544 1.250839 8.995200 6.801046 2.508293 3.122856 4.512266 2.531412 1.542393 5.505308 0.000000 5.580082 3.493220 5.702302 6.656560 2.944648 6.367366 4.137480 3.416050 1.109206 2.180628 2.191517 2.853741 2.784606 2.776469 0.000000 5.365965 4.553785 5.722693 6.696971 3.750967 5.706560 4.169906 2.740131 1.108297 2.175494 2.180042 2.852984 2.796673 3.532140 1.782099 0.000000 4.083194 5.606298 5.127130 5.005968 5.720265 4.484870 2.727579 4.654806 2.190801 1.106829 2.798848 4.265871 2.171025 5.116232 3.101949 2.532522 0.000000 4.385625 4.761999 5.133241 4.975119 5.215169 5.321304 2.700951 5.064240 2.178787 1.110845 2.779895 4.242673 2.175738 4.607794 2.533520 3.091059 1.780322 0.000000 6.773409 2.718072 7.423095 7.497041 3.778466 7.475997 5.141116 3.440626 2.185874 2.781567 1.107224 2.181785 4.219983 2.730274 2.560629 3.098073 3.112859 2.544120 0.000000 6.616178 3.977693 7.440849 7.563832 4.389310 6.937814 5.191022 2.719990 2.177577 2.803854 1.105744 2.151267 4.236068 3.462592 3.099841 2.505718 2.591840 3.141022 1.789379 0.000000 8.703315 2.538749 9.252675 9.666725 3.243739 9.150505 7.196821 2.100048 3.523924 4.714009 2.158829 1.105255 6.047890 2.143250 3.846713 3.830135 4.864601 4.849562 2.458199 2.421899 0.000000 3.323141 5.841764 3.219010 4.415399 5.305559 4.405067 2.137120 5.642818 2.775799 2.188029 4.218467 5.276847 1.109524 5.295148 2.535429 3.092748 3.094600 2.560153 4.426276 4.764490 6.222861 0.000000 2.853787 6.587210 3.198601 4.373814 5.879329 3.295303 2.106342 5.343510 2.831807 2.177759 4.255507 5.342485 1.106348 5.800336 3.166067 2.611613 2.497918 3.090547 4.782892 4.431718 6.269022 1.782415 0.000000 2.336095 7.158593 3.344925 2.489021 7.329897 3.617924 1.021301 7.197248 4.181049 2.713678 5.160294 6.614649 2.158423 6.942153 4.420979 4.706579 2.964195 2.506055 5.045098 5.332164 7.294701 2.648326 3.014000 0.000000 7.657307 4.059853 7.846018 9.022032 2.686166 7.902164 6.486619 1.025837 2.887413 4.350422 2.862396 2.094513 5.074654 2.702183 3.067406 2.332878 4.644352 5.041621 3.845456 3.231673 2.978156 5.139044 4.833100 6.978527 0.000000 9.089209 4.041508 9.423924 10.369051 3.206168 9.286824 7.834034 1.024748 4.080884 5.509170 3.397540 2.100177 6.492776 2.909081 4.351398 3.741818 5.645284 6.047839 4.228424 3.547506 2.341511 6.630182 6.331886 8.218018 1.688252 0.000000 9.237745 0.996280 9.312728 9.989341 2.404342 10.171079 7.645552 4.456430 4.494421 5.578170 3.921251 3.306993 6.518618 1.974685 3.902648 5.177059 6.315721 5.302442 3.552225 4.900932 3.488392 6.117301 7.057758 7.571808 4.656978 4.730660 0.000000 2.311589 9.861933 0.991862 3.355073 9.036132 2.787322 3.535120 8.995625 6.444563 5.545703 7.909989 8.998789 4.032315 9.188894 6.440596 6.298905 5.841138 6.022408 8.246464 8.134025 9.958862 4.038112 3.761049 4.258648 8.343111 9.949835 10.118323 0.000000 2.311441 10.517078 3.380234 0.989849 10.481724 2.859917 3.412528 10.092997 7.237266 5.785991 8.299402 9.751403 4.835643 10.195634 7.545882 7.450755 5.678731 5.825189 8.313224 8.259914 10.445774 5.327095 5.087049 3.380234 9.779244 11.109019 10.925734 3.715532 0.000000 C6H15N2O5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0483609999999 AuxInfo=1/0/N:9,10,11,13,12,14,8,7,2,5,3,4,6,1/E:(11,12)/CRV:6.3,10.1,13.1,14.4/rA:29P4OOOO1O1NNCCCCCC3HHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;s9;s9;s8s11;s7s10;s2s5s12;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4049754 0.1567865 0.1547666 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= 7021 NPrTT= 34791 LenC2= 5900 LenP2D= 18873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.31D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 171 171 171 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1062.95012894644 -1063.12626260885 -0.176133662409 -1063.09591593515 0.030346673703 -1062.17930617978 0.916609755368 -1062.17935611797 -0.000049938194 -1053.76601550307 8.413340614906 -1062.06031732483 -8.294301821765 -1063.06458271581 -1.004265390981 -1063.44446642922 -0.379883713401 -1063.39338346145 0.051082967767 -1063.49099652730 -0.097613065848 -1063.56531017495 -0.074313647649 -1063.56580213702 -0.000491962070 -1063.56601733031 -0.000215193291 -1063.56603069902 -0.000013368712 -1063.56603353068 -0.000002831661 -1063.56603358881 -0.000000058127 -1063.56603362103 -0.000000032228 -1063.56603362681 -0.000000005771 -1063.56603362770 -0.000000000898 -1063.56603362777 -0.000000000067 -1063.56603362778 -0.000000000007 -1063.56603363 22 1.059214859915e+03 -4.545009822568e+03 1.402025618295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129891086. IVT= 117160 IEndB= 117160 NGot= 2818572288 MDV= 2691548783 LenX= 2691548783 LenY= 2691516658 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782548. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.87D-15 1.11D-09 XBig12= 1.37D+02 4.76D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.87D-15 1.11D-09 XBig12= 7.59D+01 3.19D+00. 87 vectors produced by pass 2 Test12= 7.87D-15 1.11D-09 XBig12= 1.19D-01 6.54D-02. 87 vectors produced by pass 3 Test12= 7.87D-15 1.11D-09 XBig12= 8.76D-05 1.32D-03. 50 vectors produced by pass 4 Test12= 7.87D-15 1.11D-09 XBig12= 7.04D-09 8.85D-06. 7 vectors produced by pass 5 Test12= 7.87D-15 1.11D-09 XBig12= 6.92D-13 1.15D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.11D-09 XBig12= 1.87D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.276 5.272 108.097 -0.842 3.812 106.408 174.696 15.752 205.392 -0.774 10.988 201.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1029.099S Tue Sep 5 13:23:08 2017 -76.51705 -18.81872 -18.79856 -18.79261 -18.77591 -18.74472 -14.01852 -13.98471 -10.04001 -9.95653 -9.94223 -9.90540 -9.90522 -9.90247 -6.48598 -4.70309 -4.70197 -4.70129 -1.02359 -0.97692 -0.94427 -0.93823 -0.87817 -0.83734 -0.82130 -0.73111 -0.68813 -0.64355 -0.59581 -0.57130 -0.54925 -0.52519 -0.49744 -0.47930 -0.47171 -0.44998 -0.43136 -0.42401 -0.42251 -0.40934 -0.40423 -0.38925 -0.37344 -0.36133 -0.35314 -0.35031 -0.33602 -0.33112 -0.32197 -0.30669 -0.30052 -0.29551 -0.29438 -0.28318 -0.28023 -0.24836 -0.24137 -0.23929 -0.21893 -0.19424 -0.05965 -0.04472 0.00494 0.02849 0.03393 0.05136 0.05870 0.07262 0.08031 0.09168 0.10026 0.10321 0.11029 0.11522 0.12700 0.14034 0.14876 0.15241 0.16055 0.17262 0.18452 0.18709 0.19617 0.20092 0.21324 0.21967 0.22608 0.23591 0.26426 0.28109 0.28496 0.29867 0.31526 0.32226 0.34858 0.35717 0.36660 0.37710 0.39701 0.40973 0.41794 0.41937 0.42451 0.44315 0.45089 0.46123 0.47202 0.48288 0.49034 0.50155 0.50844 0.54459 0.57064 0.58178 0.59584 0.61229 0.62435 0.63907 0.64693 0.66020 0.69464 0.71526 0.72686 0.74060 0.77160 0.77879 0.78381 0.79619 0.80106 0.81828 0.84342 0.84563 0.85198 0.86867 0.90344 0.92026 0.93385 0.95965 0.97079 0.98411 0.99409 1.01864 1.02622 1.03790 1.06119 1.07003 1.13891 1.15344 1.19398 1.20026 1.24142 1.26554 1.34345 1.35934 1.41188 1.45300 1.49959 1.60265 1.68022 1.69132 4.59777 4.63539 4.68658 6.13449 22.39030 22.50307 22.57306 22.60861 22.65531 22.67160 31.45131 31.47254 41.38557 41.44083 41.44700 41.51492 41.52669 166.47534 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O O N N C C C C C C H H H H H H H H H H H H H H H 1.349201 -0.415264 -0.654137 -0.687396 -0.232852 -0.603911 -0.791548 -0.564289 -0.392037 -0.368945 -0.353785 -0.225946 -0.281359 0.139056 0.214814 0.206450 0.226914 0.185458 0.213739 0.230442 0.260964 0.230712 0.224976 0.368439 0.284625 0.278620 0.377074 0.385491 0.394492 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 P O O O O O N N C C C C C C 1.349201 -0.038190 -0.268646 -0.292904 -0.232852 -0.603911 -0.423109 -0.001043 0.029227 0.043426 0.090396 0.035019 0.174329 0.139056 0.00000 -6.14539136e-01 -7.32836997e-01 -3.37396094e-01 1.39275901e+02 5.27200077e+00 1.08096755e+02 -8.41906009e-01 3.81204630e+00 1.06407563e+02 -14.3823 -6.1863 -0.0020 -0.0014 -0.0011 3.8775 8.7605 20.7121 33.4595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.2985 20.5278 33.4336 43.4115 47.7271 74.8426 106.3498 117.9761 138.8230 161.0645 184.7564 199.6048 228.2849 244.2710 273.2599 311.1110 332.3057 341.3673 354.3260 374.2628 406.7210 416.5978 446.3904 484.0109 509.3986 581.5252 628.4093 661.7765 678.1351 723.1296 734.1072 742.5041 759.7805 791.7894 838.2391 898.9932 943.7456 990.5861 1009.7317 1017.2002 1028.8108 1046.9385 1069.6746 1093.7705 1106.6799 1132.9459 1151.8978 1164.1874 1192.1520 1224.8227 1252.9312 1266.5318 1282.0882 1294.9257 1307.2135 1321.7809 1357.7605 1365.0742 1367.1535 1407.2193 1448.5757 1465.0410 1475.8191 1488.4403 1653.3320 1654.9536 2961.2100 2964.4614 2970.6861 2994.6030 3014.5954 3028.6394 3036.3892 3051.6836 3066.7839 3458.7043 3499.9746 3571.3321 3577.0988 3581.5435 3611.2148 6.4550 6.5452 7.3384 4.0420 7.7469 2.2258 3.5456 2.9352 3.0223 4.2170 1.2219 1.8768 3.9268 4.4826 2.7196 2.4014 2.4149 3.6546 2.2055 4.8646 1.4229 2.5983 3.7072 2.2058 2.5859 2.2693 1.6414 10.4745 1.6388 2.3084 1.4819 8.6343 1.6794 1.9481 3.7227 2.0803 1.8166 2.0566 1.1784 2.6950 2.5634 3.4633 2.3863 2.1432 1.7952 3.2256 1.8232 1.5367 1.7336 1.4210 1.4033 1.2893 1.5252 1.0938 1.1681 1.3107 1.3378 1.4749 1.4911 1.3445 1.0838 1.0699 1.0901 1.0878 2.0993 1.8009 1.0621 1.0626 1.0629 1.0601 1.0942 1.0979 1.0848 1.1036 1.1040 1.0454 1.0641 1.0761 1.0965 1.0657 1.0663 0.0000 0.0016 0.0048 0.0045 0.0104 0.0073 0.0236 0.0241 0.0343 0.0645 0.0246 0.0441 0.1206 0.1576 0.1196 0.1369 0.1571 0.2509 0.1631 0.4015 0.1387 0.2657 0.4352 0.3045 0.3953 0.4522 0.3819 2.7027 0.4440 0.7112 0.4705 2.8046 0.5712 0.7196 1.5411 0.9906 0.9533 1.1890 0.7079 1.6429 1.5986 2.2366 1.6087 1.5107 1.2954 2.4394 1.4253 1.2271 1.4516 1.2560 1.2980 1.2185 1.4771 1.0806 1.1761 1.3492 1.4531 1.6193 1.6421 1.5687 1.3400 1.3529 1.3990 1.4199 3.3811 2.9061 5.4874 5.5020 5.5268 5.6013 5.8586 5.9336 5.8925 6.0552 6.1179 7.3684 7.6799 8.0863 8.2667 8.0542 8.1929 0.2189 0.5936 1.8068 0.3659 0.1017 0.4339 0.6344 2.1415 1.0948 0.3749 75.0535 8.3737 1.8313 11.1958 8.6850 14.9309 153.4386 36.5155 30.1524 66.0033 113.7155 71.6712 15.2196 43.8239 29.5562 54.4592 86.8178 132.8708 247.3291 5.4456 29.5169 260.9023 11.0025 27.8092 121.7308 2.6179 17.7474 1.8491 46.6719 27.8208 214.0479 7.3085 6.7367 101.6551 15.7727 203.3278 16.5669 19.5510 6.7479 5.4019 19.2707 4.6730 19.9775 1.2942 0.4528 1.0585 0.3699 2.2788 2.8830 68.1804 3.7248 0.3722 5.1601 13.0288 43.5382 209.8896 9.1558 13.7265 60.4682 30.1175 8.7937 1.6852 20.8492 23.7136 71.3556 1.1328 12.4709 32.6647 2.9768 47.7864 60.5832 15 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.03 0.07 -0.10 0.20 -0.12 -0.24 -0.05 0.00 0.09 -0.07 0.04 0.13 0.09 0.10 -0.02 0.28 0.00 0.16 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