Gaussian 09 GINC-KIMIK2035 CBGUSER 000098051 EM64L-G09RevD.01 21-Jun-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 233.12570959999988 0 1 AuxInfo=1/0/N:10,14,12,15,8,11,7,9,13,17,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,17.1/rA:30FFFO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s7;s9;s9;s11;s12;s13s14;s1s2s3s13;s4s5s6;s7;s8;s8;s10;s10;s10;s11;s5;s12;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19792.inp" -scrdir="/scratch/" chk=000098051.chk nprocshared=4 mem=7GB #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 000098051 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 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 7 17 25 17 29 30 8 10 18 9 19 20 11 12 21 22 23 13 24 14 26 15 16 15 27 28 1.3659 1.3659 1.365 1.2297 1.4658 1.3768 1.0155 1.3834 1.0144 1.0145 1.5396 1.5288 1.0968 1.5099 1.0986 1.0985 1.3859 1.3858 1.0948 1.0956 1.0956 1.395 1.0868 1.3948 1.0863 1.3949 1.4915 1.3949 1.0861 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 17 17 17 29 5 5 5 8 8 10 7 7 7 9 9 19 8 8 11 7 7 7 21 21 22 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 25 25 29 30 30 8 10 18 10 18 18 9 19 20 19 20 20 11 12 12 21 22 23 22 23 23 13 24 24 14 26 26 15 16 16 15 27 27 14 28 28 2 3 13 3 13 13 5 6 6 122.6444 118.4306 118.9248 121.7444 121.1518 117.1037 109.479 108.3377 109.0077 112.5479 109.6917 107.7007 113.6063 110.699 109.3487 109.6675 107.928 105.2136 119.3523 119.3346 121.3131 110.792 111.183 110.8287 108.1916 108.0781 107.6372 119.3426 120.7228 119.9345 119.3495 121.2163 119.434 119.9917 120.0262 119.982 119.995 119.9966 120.0084 120.0081 121.0868 118.9052 105.1118 105.5589 113.6258 105.5575 113.5893 112.6229 125.9759 122.8137 111.2105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 25 25 25 7 7 25 25 29 29 30 30 5 5 5 10 10 10 18 18 18 5 5 5 8 8 8 18 18 18 7 7 19 19 20 20 8 8 12 12 8 8 11 11 9 9 24 24 9 9 26 26 11 11 16 16 11 11 11 15 15 15 12 12 27 27 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 8 10 18 8 10 18 4 6 4 6 4 5 4 5 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 11 12 13 24 13 24 14 26 14 26 15 16 15 16 15 27 15 27 14 28 14 28 1 2 3 1 2 3 13 28 13 28 -119.7651 117.1602 0.2265 60.4173 -62.6574 -179.5911 0.001 -179.981 179.8178 -0.1642 179.9236 -0.0937 0.0234 -179.9939 78.3092 -45.5925 -161.0601 -161.147 74.9513 -40.5163 -41.2626 -165.1644 79.3681 -178.1267 61.5226 -58.1536 60.6755 -59.6751 -179.3514 -60.3547 179.2946 59.6184 -89.9953 89.9597 34.4647 -145.5802 148.5774 -31.4676 179.9618 -0.1233 0.0077 179.9225 -179.9605 -0.1343 -0.0063 179.8199 -0.0131 -179.9604 -179.9286 0.1241 0.0104 179.9425 -179.819 0.1132 0.0173 -179.966 179.9646 -0.0187 179.9476 -59.9524 59.9833 0.0003 120.1002 -119.964 -0.0159 179.9677 -179.948 0.0356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7444 LenP2D= 24597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.95D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00227 0.00266 0.00690 0.00715 0.00863 0.01012 0.01648 0.01716 0.01842 0.02002 0.02038 0.02124 0.02169 0.02183 0.02188 0.02280 0.02475 0.03839 0.04276 0.05038 0.05394 0.05482 0.05528 0.05673 0.06344 0.09395 0.10310 0.10876 0.12939 0.14790 0.15391 0.15704 0.15885 0.15980 0.15985 0.16007 0.16055 0.16122 0.16266 0.17234 0.18029 0.20070 0.21315 0.22244 0.22395 0.23605 0.23995 0.24387 0.24875 0.25035 0.25614 0.27589 0.28835 0.29394 0.31275 0.33262 0.33730 0.33817 0.34049 0.34192 0.34198 0.34270 0.34811 0.35075 0.35276 0.35507 0.35598 0.37926 0.39668 0.42400 0.43078 0.44593 0.45212 0.45218 0.45604 0.46246 0.47131 0.48172 0.48349 0.49738 0.50975 0.54031 0.82958 RFO step: Lambda=-1.65272290D-07. 1 2 0.00113458 0.00000093 0.00000085 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.66923 2.69390 2.69611 2.40591 2.78618 2.63501 1.93000 2.63447 1.92269 1.92077 2.93261 2.92128 2.08744 2.88366 2.09706 2.09732 2.67316 2.68566 2.08901 2.09295 2.08500 2.67374 2.07258 2.66842 2.07042 2.66888 2.83379 2.66644 2.06895 2.06683 2.12615 2.05720 2.09962 2.16528 2.03687 2.08088 1.95150 1.93778 1.83034 1.93176 1.91585 1.89314 2.03439 1.90189 1.86936 1.90756 1.89911 1.84171 2.07770 2.13932 2.06545 1.93377 1.94317 1.92522 1.87998 1.88981 1.89016 2.10793 2.08920 2.08605 2.10583 2.10061 2.07645 2.10620 2.06843 2.10855 2.10838 2.08575 2.08903 2.07253 2.09946 2.11118 1.85341 1.85246 1.98079 1.83005 1.96918 1.96623 2.14492 2.12430 2.01396 -2.12066 1.99566 -0.04552 1.04345 -1.12342 3.11859 0.05263 -3.09324 -3.11202 0.02530 -3.14060 0.00522 0.01944 -3.11793 1.00117 -1.16703 3.13180 -3.11178 1.00321 -0.98115 -1.02256 3.09243 1.10807 -3.08821 1.10313 -0.99582 1.01692 -1.07491 3.10932 -1.08588 3.10547 1.00652 -2.70987 0.47330 -0.54457 2.63860 1.45834 -1.64168 -3.09254 0.04679 0.00925 -3.13461 3.09035 -0.07788 -0.00994 3.10501 -0.00143 -3.13905 -3.14076 0.00480 0.00282 3.13794 -3.11249 0.02263 -0.00583 -3.14126 3.13170 -0.00373 3.13321 -1.04072 1.02742 -0.00441 2.10486 -2.11019 0.00513 3.14052 -3.12998 0.00541 -0.00005 0.00001 0.00003 0.00016 -0.00004 -0.00005 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00005 -0.00006 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00001 0.00004 -0.00003 -0.00004 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00010 0.00009 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00006 0.00005 0.00009 -0.00004 -0.00001 0.00002 -0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00005 -0.00002 0.00001 0.00002 -0.00006 0.00002 -0.00001 0.00000 0.00005 0.00002 0.00001 -0.00001 0.00002 -0.00005 0.00000 -0.00001 0.00000 -0.00008 0.00009 -0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00015 -0.00004 -0.00003 -0.00006 -0.00001 -0.00019 0.00012 -0.00011 -0.00004 0.00016 0.00008 0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00005 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00006 0.00005 0.00000 0.00001 -0.00004 0.00003 0.00003 -0.00004 0.00002 -0.00003 0.00003 0.00004 -0.00007 0.00004 -0.00003 0.00001 -0.00004 0.00003 -0.00046 -0.00053 -0.00057 -0.00012 -0.00019 -0.00023 0.00003 0.00011 -0.00032 -0.00023 0.00010 0.00002 0.00025 0.00017 0.00023 0.00032 0.00023 0.00039 0.00048 0.00039 0.00032 0.00042 0.00032 0.00046 0.00040 0.00044 0.00039 0.00033 0.00037 0.00049 0.00042 0.00046 0.00108 0.00104 0.00107 0.00103 0.00123 0.00119 0.00009 0.00010 0.00013 0.00014 0.00003 -0.00013 -0.00001 -0.00017 -0.00016 -0.00010 -0.00017 -0.00010 -0.00008 -0.00018 0.00008 -0.00002 0.00006 0.00020 0.00000 0.00014 0.00005 0.00008 0.00000 0.00012 0.00015 0.00007 0.00006 -0.00008 0.00015 0.00002 -0.00021 -0.00005 0.00013 0.00011 -0.00010 -0.00009 0.00001 0.00002 0.00004 -0.00003 -0.00006 -0.00006 -0.00001 0.00017 -0.00001 0.00000 0.00017 -0.00021 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00017 0.00000 0.00011 -0.00007 -0.00014 0.00000 0.00002 -0.00005 0.00005 0.00003 -0.00013 0.00017 -0.00005 -0.00018 0.00007 -0.00009 0.00036 0.00005 -0.00024 -0.00007 0.00026 0.00016 -0.00028 0.00002 -0.00010 -0.00055 0.00052 0.00005 -0.00014 0.00021 -0.00006 0.00007 -0.00004 -0.00005 0.00005 -0.00008 0.00002 -0.00010 0.00023 -0.00014 -0.00015 0.00017 -0.00002 0.00006 -0.00011 0.00005 0.00008 -0.00005 -0.00003 0.00000 0.00006 -0.00009 0.00013 0.00009 -0.00017 -0.00010 0.00013 -0.00002 -0.00046 -0.00084 -0.00054 -0.00194 -0.00232 -0.00203 -0.00065 -0.00044 0.00088 0.00108 -0.00073 -0.00093 0.00000 -0.00020 -0.00036 -0.00016 -0.00025 -0.00014 0.00006 -0.00003 -0.00018 0.00002 -0.00007 0.00058 0.00044 0.00040 0.00051 0.00037 0.00033 0.00037 0.00024 0.00020 -0.00016 -0.00072 -0.00009 -0.00065 -0.00035 -0.00091 -0.00039 -0.00036 0.00016 0.00019 0.00027 0.00017 -0.00028 -0.00037 0.00010 0.00020 0.00007 0.00017 0.00014 0.00014 0.00022 0.00022 -0.00025 -0.00016 -0.00035 -0.00026 -0.00020 -0.00020 -0.00009 -0.00010 -0.00010 0.00001 0.00013 0.00004 0.00013 0.00004 -0.00026 0.00001 0.00018 0.00021 -0.00014 -0.00010 0.00003 -0.00002 0.00005 -0.00005 -0.00004 -0.00006 0.00000 0.00011 -0.00003 0.00001 0.00020 -0.00027 0.00003 -0.00004 0.00003 0.00002 0.00004 0.00017 -0.00001 0.00013 -0.00013 -0.00014 -0.00001 0.00002 -0.00013 0.00014 0.00001 -0.00012 0.00014 -0.00004 -0.00020 0.00021 -0.00013 0.00033 -0.00001 -0.00025 -0.00025 0.00039 0.00005 -0.00032 0.00019 -0.00002 -0.00054 0.00049 0.00007 -0.00012 0.00025 -0.00011 0.00009 -0.00004 -0.00008 0.00007 -0.00007 0.00000 -0.00011 0.00022 -0.00011 -0.00021 0.00022 -0.00002 0.00007 -0.00015 0.00008 0.00010 -0.00009 -0.00001 -0.00003 0.00010 -0.00005 0.00006 0.00014 -0.00021 -0.00009 0.00009 0.00001 -0.00092 -0.00137 -0.00111 -0.00207 -0.00252 -0.00226 -0.00062 -0.00033 0.00056 0.00085 -0.00062 -0.00091 0.00025 -0.00003 -0.00014 0.00016 -0.00002 0.00025 0.00054 0.00036 0.00014 0.00044 0.00026 0.00104 0.00084 0.00084 0.00090 0.00070 0.00070 0.00086 0.00066 0.00066 0.00092 0.00032 0.00098 0.00038 0.00089 0.00028 -0.00030 -0.00026 0.00029 0.00033 0.00030 0.00004 -0.00029 -0.00054 -0.00006 0.00010 -0.00009 0.00007 0.00005 -0.00004 0.00030 0.00020 -0.00018 0.00004 -0.00035 -0.00013 -0.00015 -0.00012 -0.00008 0.00002 0.00005 0.00008 0.00018 -0.00004 0.00028 0.00006 2.66897 2.69391 2.69629 2.40612 2.78604 2.63491 1.93002 2.63445 1.92274 1.92072 2.93256 2.92121 2.08744 2.88378 2.09703 2.09733 2.67335 2.68539 2.08904 2.09291 2.08503 2.67376 2.07262 2.66859 2.07041 2.66901 2.83366 2.66629 2.06894 2.06685 2.12602 2.05733 2.09964 2.16517 2.03701 2.08085 1.95130 1.93799 1.83021 1.93209 1.91584 1.89290 2.03414 1.90227 1.86941 1.90724 1.89929 1.84169 2.07716 2.13980 2.06552 1.93365 1.94342 1.92511 1.88007 1.88977 1.89008 2.10800 2.08913 2.08605 2.10572 2.10082 2.07634 2.10599 2.06866 2.10853 2.10845 2.08561 2.08911 2.07263 2.09937 2.11116 1.85338 1.85255 1.98074 1.83011 1.96931 1.96603 2.14482 2.12439 2.01397 -2.12158 1.99429 -0.04663 1.04138 -1.12593 3.11634 0.05201 -3.09357 -3.11146 0.02615 -3.14122 0.00431 0.01970 -3.11796 1.00103 -1.16687 3.13177 -3.11153 1.00375 -0.98079 -1.02242 3.09287 1.10833 -3.08717 1.10398 -0.99497 1.01782 -1.07422 3.11002 -1.08502 3.10613 1.00718 -2.70895 0.47362 -0.54359 2.63898 1.45923 -1.64139 -3.09283 0.04653 0.00954 -3.13428 3.09065 -0.07784 -0.01023 3.10447 -0.00149 -3.13895 -3.14086 0.00487 0.00287 3.13790 -3.11220 0.02283 -0.00601 -3.14122 3.13135 -0.00386 3.13306 -1.04083 1.02734 -0.00439 2.10490 -2.11012 0.00531 3.14048 -3.12970 0.00547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000024 0.006303 0.001135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.687341e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 7 17 25 17 29 30 8 10 18 9 19 20 11 12 21 22 23 13 24 14 26 15 16 15 27 28 1.4125 1.4255 1.4267 1.2732 1.4744 1.3944 1.0213 1.3941 1.0174 1.0164 1.5519 1.5459 1.1046 1.526 1.1097 1.1099 1.4146 1.4212 1.1055 1.1075 1.1033 1.4149 1.0968 1.4121 1.0956 1.4123 1.4996 1.411 1.0948 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 17 17 17 29 5 5 5 8 8 10 7 7 7 9 9 19 8 8 11 7 7 7 21 21 22 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 25 25 29 30 30 8 10 18 10 18 18 9 19 20 19 20 20 11 12 12 21 22 23 22 23 23 13 24 24 14 26 26 15 16 16 15 27 27 14 28 28 2 3 13 3 13 13 5 6 6 121.8191 117.8686 120.2996 124.0615 116.7043 119.2259 111.8127 111.0266 104.8709 110.6817 109.7703 108.4691 116.5621 108.9702 107.1067 109.2951 108.8108 105.5223 119.0435 122.5737 118.3413 110.7966 111.3354 110.307 107.715 108.2784 108.2981 120.7757 119.7021 119.522 120.6549 120.356 118.9719 120.6763 118.5126 120.8108 120.8013 119.5049 119.6928 118.7473 120.2901 120.9616 106.1924 106.1379 113.4908 104.8543 112.8254 112.6568 122.8948 121.7134 115.3913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 25 25 25 7 7 25 25 29 29 30 30 5 5 5 10 10 10 18 18 18 5 5 5 8 8 8 18 18 18 7 7 19 19 20 20 8 8 12 12 8 8 11 11 9 9 24 24 9 9 26 26 11 11 16 16 11 11 11 15 15 15 12 12 27 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 7 7 7 7 7 7 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 8 10 18 8 10 18 4 6 4 6 4 5 4 5 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 11 12 13 24 13 24 14 26 14 26 15 16 15 16 15 27 15 27 14 28 14 28 1 2 3 1 2 3 13 28 13 -121.5048 114.3428 -2.608 59.7854 -64.367 178.6823 3.0155 -177.2296 -178.3056 1.4494 -179.943 0.2989 1.114 -178.6441 57.3627 -66.8657 179.4388 -178.2919 57.4796 -56.2158 -58.5884 177.1832 63.4877 -176.9416 63.2049 -57.056 58.2655 -61.588 178.1511 -62.2164 177.9301 57.6692 -155.2639 27.1181 -31.2017 151.1804 83.5569 -94.0611 -177.1893 2.6809 0.53 -179.5998 177.0642 -4.4623 -0.5696 177.9039 -0.0821 -179.8545 -179.9525 0.2751 0.1616 179.7909 -178.3327 1.2966 -0.3339 -179.9811 179.4333 -0.214 179.5195 -59.6286 58.8668 -0.2526 120.5993 -120.9052 0.2939 179.9387 -179.3347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.12570959999988 AuxInfo=1/0/N:10,14,12,15,8,11,7,9,13,17,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,17.1/rA:30FFFO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s7;s9;s9;s11;s12;s13s14;s1s2s3s13;s4s5s6;s7;s8;s8;s10;s10;s10;s11;s5;s12;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168915 0.000000 2.174640 2.174574 0.000000 6.422567 6.403640 4.920462 0.000000 6.621204 5.863322 5.062143 2.323088 0.000000 6.654288 6.068491 4.663951 2.295600 2.277590 0.000000 6.872673 6.237176 5.703895 2.899714 1.465823 3.672658 0.000000 6.153069 5.335897 5.315792 3.988339 2.454390 4.560170 1.539581 0.000000 4.792013 4.299341 4.279688 3.990674 3.159385 4.795015 2.551810 1.509863 0.000000 8.373586 7.609427 7.173980 3.935990 2.428183 4.519530 1.528831 2.552010 3.880779 0.000000 3.679494 2.999661 2.982047 4.103075 3.382145 4.438376 3.364671 2.500322 1.385851 4.791080 0.000000 4.987961 4.988084 4.968501 4.573528 4.239461 5.843586 3.364065 2.500031 1.385773 4.554611 2.416019 0.000000 2.392322 2.391777 2.377771 4.774266 4.586930 5.260406 4.592610 3.782176 2.400274 6.065998 1.394997 2.789833 0.000000 4.131095 4.648116 4.631245 5.184093 5.251007 6.489974 4.592024 3.781851 2.400134 5.880851 2.789850 1.394816 2.416146 0.000000 2.736306 3.467664 3.454201 5.273625 5.394915 6.235384 5.096377 4.281246 2.771383 6.527559 2.416022 2.415913 1.394901 1.394911 0.000000 1.365935 1.365878 1.364950 5.493421 5.391269 5.531156 5.718787 4.999963 3.768517 7.194838 2.500557 4.281312 1.491479 3.781873 2.499919 0.000000 6.419705 5.994175 4.707799 1.229711 1.376753 1.383406 2.494250 3.539759 3.798871 3.495576 3.775387 4.712328 4.685413 5.468534 5.456796 5.310489 0.000000 6.808641 6.522863 5.774762 2.467729 2.097337 3.924589 1.096788 2.170537 2.674265 2.135396 3.583416 3.089572 4.586829 4.212157 4.846410 5.793774 2.568611 0.000000 6.266980 5.080410 5.306725 4.549925 2.611247 4.576928 2.184676 1.098573 2.145474 2.935480 2.648925 3.337278 4.012849 4.496965 4.764968 5.014810 3.832073 3.074477 0.000000 6.863179 6.091714 6.262810 4.826821 3.378877 5.577419 2.167425 1.098516 2.123096 2.653639 3.330704 2.604460 4.482267 3.972282 4.736274 5.796084 4.491266 2.629206 1.745558 0.000000 8.794313 8.120070 7.817681 4.657215 3.389432 5.531044 2.173547 2.816573 4.092244 1.094831 5.218291 4.481055 6.427912 5.845094 6.692016 7.685070 4.406348 2.479543 3.357181 2.482594 0.000000 8.690286 7.662227 7.415862 4.637732 2.704904 4.719145 2.179002 2.814986 4.282884 1.095565 5.050050 5.142560 6.408987 6.481979 7.023495 7.435471 3.943348 3.060923 2.779491 2.918319 1.774218 0.000000 8.970769 8.311299 7.630031 3.752101 2.672694 4.370437 2.174568 3.503701 4.698098 1.095573 5.520464 5.326160 6.743093 6.584801 7.204761 7.810135 3.415182 2.475665 3.901938 3.697217 1.772951 1.768582 0.000000 4.045877 2.879374 2.865509 4.141357 3.062287 3.897401 3.426487 2.708221 2.154204 4.759368 1.086784 3.401333 2.154107 3.876633 3.400475 2.706309 3.518755 3.893186 2.467730 3.672565 5.362571 4.826676 5.448633 0.000000 6.891721 5.830712 5.232739 3.202943 1.015468 2.402097 2.144094 2.772936 3.620153 2.760291 3.662355 4.853861 4.935858 5.874427 5.908378 5.583909 2.068571 3.007445 2.505789 3.681869 3.779285 2.618112 3.070213 3.068790 0.000000 6.043321 6.047372 6.026065 4.942007 4.588676 6.398750 3.431902 2.716194 2.158847 4.334027 3.404138 1.086254 3.876047 2.148158 3.396469 5.367519 5.154164 3.052217 3.672465 2.421876 4.011582 5.006107 5.099091 4.303821 5.248250 0.000000 4.759176 5.543067 5.526734 5.914830 6.169251 7.419642 5.393967 4.652514 3.386022 6.581645 3.875974 2.154057 3.400431 1.086124 2.154269 4.652612 6.340451 4.884207 5.438228 4.670467 6.408698 7.256164 7.251165 4.962758 6.850412 2.471635 0.000000 2.389483 3.717655 3.708720 6.057416 6.391078 7.029879 6.147411 5.367552 3.857706 7.587989 3.407825 3.392996 2.165913 2.142726 1.086466 2.725293 6.328321 5.835364 5.833256 5.797621 7.739564 8.103895 8.232488 4.307743 6.908806 4.281636 2.463289 0.000000 6.927005 6.029962 4.882471 3.204684 2.451615 1.014424 3.917103 4.651674 5.039750 4.621979 4.609465 6.230693 5.537699 6.945506 6.645341 5.717693 2.102278 4.413878 4.429414 5.667121 5.684613 4.581431 4.557206 3.867213 2.133896 6.803812 7.934267 7.473516 0.000000 6.813289 6.442081 4.780955 2.579911 3.228039 1.014512 4.553443 5.460939 5.537859 5.414953 5.083863 6.491200 5.706923 6.989905 6.638768 5.816906 2.096452 4.646414 5.533831 6.482149 6.401310 5.679469 5.164532 4.594147 3.416596 7.080023 7.875232 7.324921 1.730911 0.000000 0.6566831 0.2907091 0.2364660 -14.00676 -10.14392 -10.01697 -9.94576 -9.93553 -9.92410 -9.92022 -9.92008 -9.91726 -9.91626 -9.90879 -9.89119 -1.21778 -1.12328 -1.12137 -0.96507 -0.85965 -0.81790 -0.81072 -0.74300 -0.71835 -0.69566 -0.64147 -0.63221 -0.58194 -0.57501 -0.55825 -0.54585 -0.52405 -0.51997 -0.51031 -0.49934 -0.47047 -0.46109 -0.44203 -0.42209 -0.41204 -0.40647 -0.39754 -0.39446 -0.39224 -0.37139 -0.36436 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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8.609083 7.559425 2.330340 2.356893 0.000000 7.478168 6.804226 6.619374 2.869727 1.474385 3.738714 0.000000 6.250332 5.333893 5.349726 3.993037 2.506484 4.714927 1.551869 0.000000 4.895536 4.341271 4.332302 4.054621 3.075930 4.765800 2.618159 1.525969 0.000000 8.769525 7.829139 7.717014 3.924286 2.489799 4.628050 1.545873 2.548049 3.953523 0.000000 3.733840 3.010335 3.001629 5.360214 4.208148 5.748081 3.875950 2.534854 1.414574 5.059576 0.000000 5.064194 5.033839 5.023010 3.361367 3.285333 4.435997 3.051615 2.585255 1.421189 4.553045 2.435065 0.000000 2.435665 2.437102 2.435682 5.991190 5.217820 6.354764 5.052254 3.845498 2.459903 6.357831 1.414884 2.813455 0.000000 4.198161 4.709815 4.703485 4.299743 4.506554 5.200121 4.450392 3.876456 2.461732 5.960995 2.812874 1.412066 2.429497 0.000000 2.787215 3.539247 3.540113 5.559160 5.355347 6.126371 5.297975 4.383869 2.859235 6.750950 2.456723 2.454674 1.412310 1.411019 0.000000 1.412496 1.425549 1.426718 7.443332 6.498615 7.598609 6.356690 5.036281 3.816369 7.552967 2.505243 4.312654 1.499576 3.814407 2.532372 0.000000 7.921551 7.944323 7.234552 1.273154 1.394388 1.394104 2.507188 3.609241 3.791365 3.540656 4.977014 3.456714 5.722011 4.464906 5.519786 7.081682 0.000000 7.687650 7.145252 7.139547 2.326823 2.056687 3.878865 1.104626 2.188189 2.874995 2.166065 4.267425 2.835431 5.275076 4.202093 5.262176 6.684468 2.496333 0.000000 6.328710 5.256543 5.050517 4.744492 2.810706 5.000251 2.181608 1.109715 2.163136 2.757839 2.657790 3.434136 4.055765 4.598727 4.861397 5.011579 4.102766 3.096458 0.000000 6.600581 5.410024 5.850124 4.649901 3.433516 5.683328 2.157159 1.109853 2.156975 2.718075 2.991549 3.119832 4.264777 4.352993 4.828793 5.380126 4.475017 2.508532 1.767042 0.000000 8.988966 7.849750 8.042997 4.612649 3.448227 5.628550 2.196643 2.789254 4.226953 1.105454 5.283127 4.866100 6.593598 6.262493 7.022384 7.755870 4.441613 2.528366 3.090426 2.494864 0.000000 8.854653 7.816773 7.542205 4.678033 2.796043 4.897435 2.205038 2.825137 4.273428 1.107540 5.158225 5.105104 6.517866 6.473552 7.094444 7.569173 4.030858 3.099463 2.576632 3.101701 1.787109 0.000000 9.643385 8.836671 8.636336 3.739963 2.730677 4.446617 2.188820 3.509499 4.789313 1.103334 5.986002 5.160838 7.221733 6.553132 7.477339 8.477925 3.448908 2.490266 3.780526 3.725780 1.790096 1.792010 0.000000 4.085250 2.857295 2.847095 6.092683 4.591033 6.305161 4.189505 2.726157 2.177468 5.114268 1.096762 3.433128 2.175799 3.909569 3.444560 2.695750 5.571444 4.777863 2.434391 3.069408 5.285962 5.006601 6.124819 0.000000 7.545752 7.188851 6.307225 3.251255 1.021310 2.535868 2.150499 2.823941 3.422333 2.837669 4.292150 3.889034 5.336426 5.016947 5.658098 6.464266 2.103419 2.979733 2.721268 3.825733 3.858825 2.733377 3.149019 4.490680 0.000000 6.126662 6.105266 6.081837 2.436064 2.944909 3.964756 2.717290 2.818405 2.189511 4.186668 3.435097 1.095617 3.908565 2.166347 3.437131 5.407801 2.837547 2.171686 3.795085 3.307142 4.529393 4.913037 4.598031 4.349674 3.766661 0.000000 4.838412 5.624870 5.615933 4.321110 5.049108 5.371110 5.085250 4.754186 3.448608 6.600744 3.907657 2.171496 3.423964 1.094840 2.172584 4.700921 4.713385 4.651825 5.554477 5.203964 6.914052 7.212827 7.060912 5.004367 5.653418 2.482068 0.000000 2.421128 3.792588 3.797843 6.388456 6.354206 6.896811 6.365811 5.477361 3.952935 7.833748 3.447433 3.449395 2.179228 2.185197 1.093717 2.753563 6.402067 6.282826 5.932392 5.897216 8.104200 8.180686 8.536631 4.345386 6.641878 4.342054 2.516064 0.000000 8.392846 8.620579 7.369596 3.262376 2.595559 1.017445 4.067974 4.909433 5.021948 4.828796 5.837096 4.927223 6.482547 5.678172 6.423951 7.599011 2.137192 4.450710 4.968930 5.942114 5.891546 4.866754 4.715336 6.257229 2.352675 4.632168 5.971963 7.194466 0.000000 8.804543 9.261940 8.205367 2.526277 3.270294 1.016426 4.556149 5.557271 5.474561 5.466406 6.465114 4.920129 6.925195 5.513752 6.511674 8.185048 2.061603 4.508402 5.934242 6.487733 6.425300 5.825609 5.185108 7.114585 3.546160 4.359372 5.486484 7.178746 1.754474 0.000000 0.8564954 0.2073099 0.1911056 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7268 LenP2D= 23905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.41D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -909.814561668969 -909.778897924264 0.035663744705 -910.092541994263 -0.313644069999 -910.058985195983 0.033556798280 -910.163549004095 -0.104563808112 -910.197978106487 -0.034429102393 -910.198941342121 -0.000963235634 -910.199091179107 -0.000149836986 -910.199102373021 -0.000011193914 -910.198985625874 0.000116747147 -910.198985310457 0.000000315417 -910.198986001373 -0.000000690917 -910.198986054686 -0.000000053313 -910.198986080407 -0.000000025721 -910.198986081533 -0.000000001126 -910.198986081574 -0.000000000041 -910.198986081583 -0.000000000009 -910.198986082 17 9.071478688272e+02 -4.643849757754e+03 1.573324720339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26961009e+00 -6.63741804e-01 -1.34627960e+00 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 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034724074 -0.007421602 0.024281279 0.007316276 -0.000413455 -0.047360131 -0.022751679 0.040439064 0.010786899 0.003163435 -0.017379830 0.048673352 0.002790276 -0.014131618 0.002382229 0.000392155 0.021137268 -0.006903409 -0.006736497 0.005739637 -0.008412825 0.003385435 -0.011616750 -0.001827249 -0.028577672 0.003318679 -0.018493458 -0.003415973 -0.005031762 -0.000758568 0.007883093 0.012156756 -0.004475130 0.005640191 -0.011405196 0.012058386 0.007484498 0.001910973 0.001965291 0.001301760 -0.007593230 0.006765885 0.011705745 -0.003219365 0.008244015 -0.013647817 -0.022097419 0.009724655 -0.000773068 0.020310348 -0.030670444 0.003726425 0.005062387 0.005134026 -0.002678534 0.004729582 -0.004872681 -0.004351102 -0.005306841 0.000297207 -0.001786300 -0.007121646 0.000080108 -0.001142391 0.000217808 -0.007723639 -0.002679060 0.002930737 0.003478384 -0.002575332 0.003208789 -0.003882059 -0.001623756 -0.002490710 -0.004986902 -0.005284140 -0.004264750 -0.000394143 0.002462648 -0.003899604 0.003923493 0.005230008 0.002343172 0.001083688 0.000138153 0.002692776 -0.002628032 0.000679153 -0.002804200 0.004509775 0.048673352 0.012862631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -910.219411253249 -910.219427783898 -0.000016530649 -910.219427722010 0.000000061888 -910.219427867851 -0.000000145841 -910.219427877794 -0.000000009944 -910.219427882655 -0.000000004860 -910.219427882806 -0.000000000151 -910.219427882836 -0.000000000030 -910.219427882824 0.000000000011 -910.219427883 9 9.059863214475e+02 -4.560286020882e+03 1.532299679099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.302475 -24.294541 -24.294450 -18.726147 -14.025457 -14.021183 -10.146783 -10.030481 -9.950819 -9.942817 -9.932504 -9.926087 -9.926063 -9.919775 -9.917123 -9.915113 -9.898285 -1.180992 -1.107841 -1.099469 -0.954978 -0.852633 -0.822417 -0.803186 -0.738294 -0.713636 -0.693586 -0.636534 -0.629411 -0.584469 -0.565460 -0.555254 -0.544090 -0.515066 -0.507648 -0.506775 -0.498148 -0.472034 -0.451716 -0.437003 -0.423743 -0.411906 -0.399234 -0.393391 -0.384327 -0.382240 -0.370691 -0.365335 -0.356796 -0.355473 -0.354191 -0.349819 -0.348419 -0.338744 -0.337095 -0.327997 -0.321722 -0.310683 -0.302987 -0.245283 -0.236644 -0.227015 -0.215189 -0.213528 -0.070838 -0.052729 0.007427 0.031665 0.036192 0.045496 0.047666 0.068763 0.084736 0.090184 0.100847 0.106479 0.110021 0.111077 0.130903 0.136549 0.142789 0.146152 0.155002 0.169801 0.174258 0.177008 0.185801 0.193708 0.208456 0.210321 0.221647 0.231523 0.244226 0.247997 0.256913 0.259766 0.267194 0.277356 0.284995 0.297428 0.305958 0.319342 0.321658 0.331165 0.335358 0.345169 0.355411 0.362057 0.367351 0.373234 0.382227 0.393213 0.397354 0.402901 0.412743 0.422929 0.429594 0.441441 0.447954 0.464322 0.467728 0.478756 0.491591 0.517435 0.525124 0.560891 0.577878 0.587605 0.588780 0.609884 0.619543 0.644420 0.663238 0.683438 0.723907 0.747384 0.768580 0.773439 0.786070 0.793241 0.797961 0.803684 0.818994 0.831856 0.879124 0.885887 0.912316 0.920518 0.921652 0.946743 0.955239 0.959032 0.989326 0.995964 1.014290 1.028190 1.037152 1.048224 1.060993 1.083884 1.092886 1.093116 1.108419 1.114421 1.142586 1.146245 1.155248 1.232065 1.250374 1.317984 1.339454 1.357641 1.419591 1.461632 1.514682 1.705756 1.767333 1.866212 2.196382 22.254183 22.371956 22.414969 22.526981 22.553832 22.558377 22.632027 22.641407 22.672484 22.711322 22.775402 31.442900 31.486305 41.563535 52.901664 52.941192 53.068143 37.166633 37.167088 37.167142 29.118163 22.046104 22.046536 15.964856 15.961223 15.959949 15.953316 15.955573 15.953039 15.954958 15.955231 15.956182 15.953935 15.956366 3.300955 3.869902 3.886402 2.335772 2.159053 1.951571 1.560851 1.648717 1.696221 1.572151 2.050153 1.741024 1.644071 1.813647 1.716648 1.590103 1.489832 2.708465 2.594401 1.470513 1.497831 1.401619 1.300494 1.365462 1.377445 1.275927 1.263218 3.067522 3.037980 1.403282 1.401254 2.539041 2.081671 2.653308 2.161720 2.328570 1.552860 3.499128 1.503474 1.627133 1.453153 1.422437 1.305497 1.206002 1.907649 1.968779 2.353962 1.691535 1.429441 2.275898 1.311885 3.193357 2.339818 3.908857 1.261035 1.352356 1.340248 1.501388 1.422018 1.592094 1.713399 1.466421 1.190063 1.154527 1.364030 1.543858 1.468477 1.032562 1.719451 1.551907 1.343673 1.543578 1.545438 1.636131 1.384138 1.356606 1.441136 1.322946 1.594423 1.410357 1.342787 1.384749 1.479823 1.609060 1.628679 1.613631 1.609018 1.950546 1.708349 2.225156 1.925767 1.951514 2.090440 1.814335 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13102 0.86124 1.03050 0.90976 1.19189 1.40472 1.31556 0.37232 0.50146 0.44698 1.13104 0.86125 1.03018 0.91529 1.39944 1.25197 1.25485 0.49745 0.41654 0.41219 1.13104 0.86125 1.03002 0.91525 1.41412 1.17318 1.31911 0.50598 0.37366 0.44869 1.13250 0.85924 0.96795 0.85881 1.09365 1.14279 1.15152 0.42117 0.35045 0.35001 1.15911 0.83125 0.81925 0.69607 1.21336 0.95684 0.95302 0.50978 0.14941 0.10183 1.15908 0.83138 0.81942 0.72003 1.21772 0.94578 0.98980 0.56543 0.16637 0.23286 1.17435 0.81417 0.72968 0.55676 0.87745 0.78293 0.92931 0.02672 0.05658 0.10818 1.17427 0.81412 0.72202 0.67519 0.85938 0.92403 0.89347 0.06629 0.22584 0.17064 1.17442 0.81396 0.75719 0.39791 0.90262 0.75635 0.91558 -0.17198 0.18913 -0.26597 1.17425 0.81428 0.72466 0.70384 0.88868 0.91860 0.89915 0.17775 0.21481 0.18429 1.17435 0.81392 0.74801 0.59596 0.90939 0.76893 0.94280 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0.296063 -0.234653 -0.386657 0.244640 0.296834 0.255662 0.202265 0.232272 0.216499 0.196763 0.241036 0.257485 0.276093 0.290326 0.240934 0.265698 0.302863 0.341714 0.00000 -1.58439751e+00 9.48233232e-01 -3.38983373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0271 2.4102 -0.8616 4.7717 -112.6876 -89.6578 -100.4432 -8.6916 18.2831 4.4856 -11.7581 11.2718 0.4863 -8.6916 18.2831 4.4856 -29.1000 103.0288 40.6184 -37.2945 48.4238 18.1140 10.4135 36.7597 27.3313 -21.0263 -5156.6484 -583.8103 -1227.5644 105.8984 622.8362 76.1683 -94.5805 479.8106 -106.7645 -834.1694 -1091.2927 -282.7452 -5.8254 107.9800 -5.3953 0 -910.2194279 3.757E-9 4.105E-5 -8.7418534,8.3802877,0.3615657,-6.4620191,13.5930028,3.3349568 C01 [X(C11H13F3N2O1)] -1.5843975 0.9482332 -0.3389834 @ -0.000044905 -0.000006338 -0.000019259 0.000011026 -0.000005233 0.000004823 -0.000014247 0.000038960 -0.000005898 -0.000016470 -0.000130349 0.000094732 -0.000042065 -0.000036735 0.000021398 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AuxInfo=1/0/N:10,14,12,15,8,11,7,9,13,17,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,17.1/rA:30FFFO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s7;s9;s9;s11;s12;s13s14;s1s2s3s13;s4s5s6;s7;s8;s8;s10;s10;s10;s11;s5;s12;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000098051 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.12570959999988 0 1 AuxInfo=1/0/N:10,14,12,15,8,11,7,9,13,17,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,17.1/rA:30FFFO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s7;s9;s9;s11;s12;s13s14;s1s2s3s13;s4s5s6;s7;s8;s8;s10;s10;s10;s11;s5;s12;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21290.inp" -scrdir="/scratch/" chk=000098051-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 000098051 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 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000068 0.110181 0.030985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.186333e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.7805978163 196 460 196 64 64 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 30 30 30 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 0 233.12570959999988 AuxInfo=1/0/N:10,14,12,15,8,11,7,9,13,17,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,17.1/rA:30FFFO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s7;s9;s9;s11;s12;s13s14;s1s2s3s13;s4s5s6;s7;s8;s8;s10;s10;s10;s11;s5;s12;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269441 0.000000 2.269568 2.260646 0.000000 8.184256 8.262757 7.817611 0.000000 7.528525 7.206093 6.562853 2.343828 0.000000 8.346272 8.609083 7.559425 2.330340 2.356893 0.000000 7.478168 6.804227 6.619374 2.869727 1.474384 3.738714 0.000000 6.250331 5.333893 5.349725 3.993037 2.506484 4.714927 1.551869 0.000000 4.895536 4.341271 4.332303 4.054621 3.075930 4.765800 2.618159 1.525969 0.000000 8.769525 7.829139 7.717014 3.924286 2.489799 4.628051 1.545872 2.548049 3.953522 0.000000 3.733839 3.010334 3.001629 5.360213 4.208148 5.748082 3.875951 2.534854 1.414574 5.059576 0.000000 5.064194 5.033839 5.023010 3.361366 3.285333 4.435997 3.051615 2.585254 1.421190 4.553045 2.435065 0.000000 2.435665 2.437102 2.435683 5.991189 5.217820 6.354764 5.052254 3.845497 2.459903 6.357830 1.414884 2.813455 0.000000 4.198160 4.709815 4.703484 4.299743 4.506553 5.200121 4.450392 3.876455 2.461731 5.960995 2.812873 1.412066 2.429497 0.000000 2.787214 3.539247 3.540113 5.559160 5.355347 6.126372 5.297976 4.383869 2.859236 6.750950 2.456723 2.454675 1.412311 1.411019 0.000000 1.412496 1.425550 1.426718 7.443332 6.498615 7.598609 6.356691 5.036280 3.816370 7.552967 2.505243 4.312655 1.499577 3.814408 2.532372 0.000000 7.921550 7.944323 7.234551 1.273153 1.394388 1.394104 2.507189 3.609241 3.791365 3.540657 4.977014 3.456714 5.722011 4.464905 5.519786 7.081682 0.000000 7.687650 7.145252 7.139548 2.326823 2.056688 3.878865 1.104626 2.188189 2.874995 2.166065 4.267425 2.835431 5.275076 4.202093 5.262177 6.684469 2.496333 0.000000 6.328710 5.256543 5.050517 4.744491 2.810705 5.000250 2.181607 1.109716 2.163136 2.757839 2.657791 3.434136 4.055765 4.598726 4.861398 5.011579 4.102766 3.096457 0.000000 6.600581 5.410024 5.850124 4.649901 3.433516 5.683328 2.157159 1.109853 2.156975 2.718074 2.991550 3.119832 4.264777 4.352993 4.828794 5.380126 4.475017 2.508532 1.767042 0.000000 8.988965 7.849749 8.042997 4.612649 3.448227 5.628549 2.196642 2.789254 4.226952 1.105454 5.283127 4.866100 6.593597 6.262492 7.022385 7.755870 4.441613 2.528365 3.090426 2.494864 0.000000 8.854652 7.816772 7.542204 4.678032 2.796042 4.897435 2.205037 2.825137 4.273427 1.107539 5.158225 5.105103 6.517865 6.473551 7.094444 7.569172 4.030859 3.099462 2.576631 3.101700 1.787109 0.000000 9.643386 8.836671 8.636337 3.739964 2.730678 4.446618 2.188820 3.509500 4.789313 1.103334 5.986003 5.160838 7.221733 6.553133 7.477340 8.477926 3.448909 2.490266 3.780526 3.725780 1.790095 1.792010 0.000000 4.085250 2.857295 2.847095 6.092683 4.591033 6.305161 4.189505 2.726156 2.177468 5.114268 1.096763 3.433128 2.175799 3.909569 3.444561 2.695750 5.571444 4.777863 2.434391 3.069408 5.285962 5.006600 6.124819 0.000000 7.545752 7.188852 6.307226 3.251255 1.021310 2.535867 2.150499 2.823941 3.422334 2.837669 4.292151 3.889035 5.336426 5.016947 5.658099 6.464267 2.103419 2.979734 2.721268 3.825733 3.858825 2.733377 3.149020 4.490681 0.000000 6.126661 6.105266 6.081837 2.436064 2.944909 3.964756 2.717290 2.818404 2.189511 4.186668 3.435097 1.095617 3.908564 2.166347 3.437132 5.407802 2.837546 2.171686 3.795084 3.307142 4.529393 4.913036 4.598031 4.349674 3.766661 0.000000 4.838412 5.624870 5.615933 4.321110 5.049108 5.371110 5.085251 4.754186 3.448608 6.600745 3.907657 2.171496 3.423964 1.094841 2.172584 4.700922 4.713385 4.651826 5.554477 5.203964 6.914052 7.212827 7.060913 5.004368 5.653419 2.482068 0.000000 2.421128 3.792588 3.797843 6.388456 6.354206 6.896811 6.365812 5.477361 3.952935 7.833748 3.447432 3.449395 2.179228 2.185197 1.093716 2.753563 6.402066 6.282826 5.932392 5.897216 8.104200 8.180685 8.536631 4.345387 6.641879 4.342054 2.516064 0.000000 8.392846 8.620579 7.369596 3.262376 2.595559 1.017444 4.067974 4.909433 5.021948 4.828796 5.837096 4.927223 6.482547 5.678172 6.423952 7.599011 2.137192 4.450710 4.968930 5.942114 5.891547 4.866754 4.715337 6.257229 2.352675 4.632168 5.971963 7.194466 0.000000 8.804543 9.261940 8.205367 2.526277 3.270295 1.016426 4.556149 5.557271 5.474562 5.466406 6.465114 4.920129 6.925194 5.513751 6.511674 8.185048 2.061603 4.508403 5.934242 6.487733 6.425300 5.825610 5.185109 7.114585 3.546161 4.359372 5.486484 7.178746 1.754474 0.000000 C11H13F3N2O 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 0 233.12570959999988 AuxInfo=1/0/N:10,14,12,15,8,11,7,9,13,17,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,17.1/rA:30FFFO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s7;s9;s9;s11;s12;s13s14;s1s2s3s13;s4s5s6;s7;s8;s8;s10;s10;s10;s11;s5;s12;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8564953 0.2073100 0.1911056 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= 8256 NPrTT= 42591 LenC2= 7268 LenP2D= 23905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.41D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -909.842106213505 -909.118086728678 0.724019484827 -909.936709205470 -0.818622476792 -910.199732897385 -0.263023691915 -910.204731583707 -0.004998686321 -910.218554434218 -0.013822850511 -910.219274273321 -0.000719839103 -910.219364413241 -0.000090139920 -910.219373445641 -0.000009032400 -910.219376834142 -0.000003388502 -910.219373912808 0.000002921335 -910.219377780188 -0.000003867380 -910.219377782012 -0.000000001824 -910.219377828370 -0.000000046358 -910.219377838308 -0.000000009938 -910.219377838491 -0.000000000182 -910.219377838516 -0.000000000025 -910.219377839 17 9.059866927721e+02 -4.560286929349e+03 1.532300260922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202029. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.08D-15 1.08D-09 XBig12= 2.19D+02 8.50D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 6.01D+01 1.61D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 2.94D-01 6.02D-02. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 1.71D-04 2.48D-03. 62 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 2.37D-08 1.34D-05. 8 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 2.23D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 6.85D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 433 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.967 -3.938 140.469 6.027 10.314 104.535 246.003 -0.386 260.525 28.272 43.823 200.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1703.300S 2017-06-21T17:28:13.000+02:00 -24.30247 -24.29454 -24.29445 -18.72613 -14.02543 -14.02118 -10.14678 -10.03046 -9.95081 -9.94280 -9.93250 -9.92608 -9.92606 -9.91977 -9.91712 -9.91510 -9.89829 -1.18099 -1.10784 -1.09947 -0.95497 -0.85262 -0.82241 -0.80318 -0.73829 -0.71363 -0.69358 -0.63653 -0.62941 -0.58446 -0.56546 -0.55525 -0.54408 -0.51506 -0.50765 -0.50677 -0.49814 -0.47203 -0.45172 -0.43700 -0.42374 -0.41190 -0.39923 -0.39339 -0.38433 -0.38224 -0.37069 -0.36533 -0.35679 -0.35547 -0.35419 -0.34982 -0.34841 -0.33874 -0.33709 -0.32799 -0.32172 -0.31068 -0.30298 -0.24528 -0.23665 -0.22701 -0.21517 -0.21352 -0.07083 -0.05273 0.00744 0.03167 0.03620 0.04550 0.04767 0.06877 0.08476 0.09019 0.10085 0.10649 0.11003 0.11108 0.13091 0.13656 0.14280 0.14615 0.15501 0.16980 0.17426 0.17704 0.18581 0.19371 0.20846 0.21034 0.22166 0.23154 0.24424 0.24805 0.25691 0.25983 0.26722 0.27735 0.28502 0.29746 0.30597 0.31940 0.32168 0.33118 0.33538 0.34518 0.35543 0.36210 0.36740 0.37324 0.38229 0.39323 0.39737 0.40291 0.41277 0.42299 0.42962 0.44145 0.44795 0.46435 0.46775 0.47878 0.49160 0.51743 0.52514 0.56090 0.57787 0.58760 0.58880 0.60991 0.61955 0.64441 0.66321 0.68346 0.72389 0.74742 0.76858 0.77343 0.78608 0.79325 0.79796 0.80371 0.81901 0.83186 0.87913 0.88589 0.91230 0.92051 0.92166 0.94675 0.95525 0.95904 0.98935 0.99598 1.01428 1.02818 1.03716 1.04820 1.06099 1.08389 1.09290 1.09311 1.10842 1.11445 1.14259 1.14624 1.15527 1.23207 1.25038 1.31797 1.33944 1.35764 1.41963 1.46163 1.51470 1.70578 1.76735 1.86621 2.19639 22.25419 22.37197 22.41498 22.52699 22.55384 22.55838 22.63203 22.64141 22.67249 22.71133 22.77541 31.44291 31.48633 41.56355 52.90167 52.94119 53.06815 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 30 F F F O N N C C C C C C C C C C C H H H H H H H H H H H H H -0.165482 -0.170214 -0.172311 -0.328150 -0.389942 -0.647876 -0.056148 -0.525141 0.530839 -0.700441 -0.508228 -0.402880 0.296406 -0.234739 -0.386925 0.244630 0.296982 0.255649 0.202253 0.232275 0.216523 0.196800 0.241060 0.257506 0.276069 0.290236 0.240943 0.265734 0.302854 0.341719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F O N N C C C C C C C C C C C -0.165482 -0.170214 -0.172311 -0.328150 -0.113873 -0.003303 0.199501 -0.090613 0.530839 -0.046058 -0.250722 -0.112644 0.296406 0.006204 -0.121192 0.244630 0.296982 0.00000 -1.52625996e+00 3.58523610e-01 1.03232144e+00 1.55966582e+02 -3.93831685e+00 1.40469292e+02 6.02682938e+00 1.03135909e+01 1.04534671e+02 -16.9641 -8.5529 -5.4326 -0.0011 -0.0008 -0.0008 3.4088 11.7661 50.9207 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 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|A|A|A -16.3671 10.0278 50.7656 59.2979 85.0059 102.1346 123.6982 162.2158 193.6317 207.2818 223.9676 257.6939 262.2492 277.2771 300.4769 333.2808 375.1086 416.4615 425.9299 448.9069 458.2608 471.1496 483.3777 524.0517 534.9310 582.6153 604.0943 614.8947 619.6701 699.5860 703.6126 713.6207 797.4207 832.4456 845.0428 888.9864 920.4210 929.9276 944.1986 978.9907 986.8878 1002.3283 1005.8599 1013.1394 1033.4442 1052.2347 1093.8679 1099.9799 1118.9602 1166.5922 1192.3921 1201.3580 1221.8763 1286.0406 1298.0374 1307.0448 1317.8088 1350.9894 1361.1376 1386.6864 1391.3440 1439.1594 1452.6408 1471.3465 1474.9072 1486.6347 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