Gaussian 09 GINC-KIMIK2062 CBGUSER 000039870 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,14,15,12,13,6,9,11,8,5,7,4,10,16,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5;s1s8s9;s5;s7;s7;s12;s13;s2s3s11;s14s15;s1;s6;s8;s9;s11;s11;s12;s13;s14;s15;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15448.inp" -scrdir="/scratch/" chk=000039870.chk nprocshared=4 mem=3GB #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 000039870 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 17 18 18 18 10 18 16 32 16 6 7 8 6 9 11 19 12 13 10 20 10 21 16 22 23 14 24 15 25 17 26 17 27 28 29 30 31 1.3612 1.4267 1.3592 0.981 1.2233 1.3946 1.447 1.3949 1.3949 1.3949 1.4914 1.0882 1.3948 1.3948 1.3948 1.088 1.3949 1.0851 1.5161 1.0968 1.0967 1.3949 1.0875 1.3949 1.0875 1.3948 1.086 1.3949 1.0862 1.0861 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 10 16 6 6 7 6 6 9 4 4 5 4 4 12 4 4 10 5 5 10 1 1 8 5 5 5 16 16 22 7 7 14 7 7 15 12 12 17 13 13 17 2 2 3 14 14 15 1 1 1 29 29 30 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 32 7 8 8 9 11 11 5 19 19 12 13 13 10 20 20 10 21 21 8 9 9 16 22 23 22 23 23 14 24 24 15 25 25 17 26 26 17 27 27 3 11 11 15 28 28 29 30 31 30 31 31 117.0641 111.8528 120.0129 120.0054 119.9816 119.998 120.0257 119.9762 120.0012 120.2235 119.7751 120.0042 119.9973 119.9985 120.002 120.6124 119.3856 120.0009 116.9211 123.0777 120.0205 119.987 119.9924 113.4985 109.8761 109.8655 108.071 108.201 107.1096 120.0039 120.9494 119.0467 120.0005 120.9508 119.0487 119.9976 120.0121 119.9904 119.9989 120.0089 119.9922 122.9877 111.8722 125.1401 120.0007 120.001 119.9984 111.5688 111.5832 107.1408 112.3281 106.9254 106.9294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 18 18 10 10 10 32 32 7 7 8 8 6 6 8 8 6 6 7 7 9 9 11 11 6 6 11 11 6 6 6 9 9 9 4 4 13 13 4 4 12 12 4 4 20 20 5 5 21 21 5 5 22 22 23 23 7 7 24 24 7 7 25 25 12 12 26 26 13 13 27 27 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 18 18 18 16 16 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 8 9 29 30 31 3 11 5 19 5 19 12 13 12 13 10 20 10 20 4 19 4 19 10 21 10 21 16 22 23 16 22 23 14 24 14 24 15 25 15 25 1 9 1 9 1 8 1 8 2 3 2 3 2 3 17 26 17 26 17 27 17 27 15 28 15 28 14 28 14 28 179.9971 -0.0974 63.3699 -63.1922 -179.9175 0.0195 179.965 179.9467 0.1078 0.0003 -179.8386 -89.9872 89.997 89.9592 -90.0567 -0.0033 179.9667 -179.9497 0.0203 0.0036 179.8433 -179.8928 -0.0532 -0.0045 -179.8024 179.892 0.0941 89.8965 -31.2249 -148.8222 -90.0 148.8786 31.2813 179.991 -0.0087 0.0068 -179.9929 -179.9853 0.0102 -0.0011 179.9944 179.9078 0.0024 -0.0625 -179.968 -179.9039 0.0015 -0.119 179.7865 177.7062 -2.3497 -60.1644 119.7796 55.4968 -124.5591 -0.0068 179.9966 179.9929 -0.0037 -0.0046 -179.9989 179.9998 0.0056 0.0011 -179.995 179.9976 0.0015 0.0046 -179.9992 179.9989 -0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8230 LenP2D= 26957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.48D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00219 0.00474 0.00613 0.01628 0.01836 0.01954 0.01975 0.02058 0.02127 0.02150 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02160 0.02168 0.02174 0.02189 0.02218 0.02285 0.02458 0.03770 0.05125 0.06517 0.09527 0.09789 0.10711 0.13691 0.14311 0.14500 0.15394 0.15972 0.15997 0.16000 0.16001 0.16016 0.16031 0.16093 0.16110 0.16477 0.20392 0.20817 0.21991 0.22006 0.23421 0.23510 0.23669 0.24261 0.24681 0.24982 0.25521 0.25830 0.27695 0.30224 0.31552 0.33225 0.34044 0.34119 0.34209 0.34230 0.34497 0.35011 0.35081 0.35119 0.35173 0.35260 0.35269 0.35283 0.35767 0.37614 0.38292 0.42179 0.42595 0.43339 0.44114 0.44696 0.46199 0.46478 0.46492 0.46494 0.46607 0.46936 0.47888 0.50043 0.51243 0.58297 0.88770 RFO step: Lambda=-7.41910829D-09. 1 2 0.00043672 0.00000015 0.00000009 0.00000002 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 R31 R32 R33 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 A52 A53 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 D69 D70 D71 2.65131 2.77035 2.64732 1.88302 2.36495 2.69339 2.82090 2.67074 2.66325 2.68002 2.89589 2.06986 2.68808 2.68785 2.67493 2.06759 2.67162 2.06746 2.87297 2.07957 2.09003 2.66675 2.07112 2.66645 2.07092 2.67252 2.07088 2.67285 2.07088 2.07045 2.09197 2.09245 2.07832 2.05085 1.90729 2.10723 2.06995 2.10601 2.09941 2.09304 2.09056 2.10956 2.08769 2.08552 2.11045 2.11172 2.06101 2.10310 2.11805 2.06136 2.07667 2.08207 2.12429 2.00745 2.16802 2.10768 1.95003 1.92633 1.91510 1.90707 1.86767 1.89604 2.11189 2.08624 2.08459 2.11174 2.08537 2.08568 2.09918 2.08917 2.09479 2.09943 2.08887 2.09484 2.12970 1.94649 2.20694 2.08311 2.10013 2.09994 1.94297 1.94254 1.83419 1.91083 1.91685 1.91519 -3.11849 0.01332 1.04970 -1.08734 3.12388 -0.02439 3.10706 3.13933 -0.03330 0.00039 3.11094 -0.57465 2.56748 2.56425 -0.57681 0.00187 3.10323 -3.13708 -0.03572 -0.00215 -3.11274 3.11923 0.00864 0.00162 -3.12120 -3.11978 0.04058 2.14421 0.01848 -2.07044 -1.01750 3.13995 1.05103 3.14117 -0.03333 -0.00094 3.10774 3.13986 -0.03193 -0.00122 3.11018 3.12978 -0.00241 0.02714 -3.10504 -3.13065 0.00063 -0.00830 3.12298 -1.86144 1.26946 0.27535 -2.87694 2.32517 -0.82712 0.00193 3.13238 -3.10679 0.02367 0.00241 3.13375 -3.10898 0.02236 -0.00073 3.14075 -3.13116 0.01033 -0.00141 3.14029 -3.13272 0.00899 -0.00002 -0.00001 0.00000 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-0.00065 -0.00088 -0.00066 -0.00087 -0.00065 -0.00005 -0.00003 -0.00010 -0.00007 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00005 0.00001 0.00004 -0.00001 0.00007 0.00001 2.65127 2.77031 2.64732 1.88302 2.36492 2.69338 2.82096 2.67074 2.66327 2.68002 2.89592 2.06987 2.68807 2.68785 2.67494 2.06759 2.67163 2.06747 2.87300 2.07955 2.09004 2.66676 2.07113 2.66646 2.07092 2.67253 2.07089 2.67286 2.07089 2.07045 2.09198 2.09246 2.07832 2.05086 1.90729 2.10718 2.06997 2.10603 2.09942 2.09301 2.09059 2.10954 2.08768 2.08554 2.11040 2.11176 2.06103 2.10309 2.11805 2.06137 2.07668 2.08209 2.12426 2.00746 2.16801 2.10767 1.95002 1.92634 1.91511 1.90706 1.86765 1.89606 2.11188 2.08622 2.08462 2.11173 2.08538 2.08569 2.09917 2.08916 2.09480 2.09943 2.08886 2.09484 2.12970 1.94648 2.20696 2.08312 2.10013 2.09994 1.94297 1.94254 1.83421 1.91076 1.91686 1.91523 -3.11910 0.01265 1.05048 -1.08648 3.12468 -0.02451 3.10715 3.13927 -0.03342 0.00045 3.11095 -0.57444 2.56753 2.56432 -0.57690 0.00183 3.10319 -3.13699 -0.03563 -0.00219 -3.11273 3.11923 0.00869 0.00163 -3.12116 -3.11982 0.04057 2.14478 0.01907 -2.06989 -1.01688 3.14059 1.05164 3.14112 -0.03333 -0.00084 3.10790 3.13992 -0.03188 -0.00131 3.11008 3.12972 -0.00240 0.02708 -3.10504 -3.13057 0.00064 -0.00825 3.12296 -1.86231 1.26881 0.27447 -2.87760 2.32430 -0.82777 0.00188 3.13236 -3.10689 0.02359 0.00243 3.13374 -3.10896 0.02236 -0.00076 3.14078 -3.13121 0.01033 -0.00137 3.14028 -3.13264 0.00900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002524 0.000437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.783363e-08 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 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 17 18 18 18 10 18 16 32 16 6 7 8 6 9 11 19 12 13 10 20 10 21 16 22 23 14 24 15 25 17 26 17 27 28 29 30 31 1.403 1.466 1.4009 0.9964 1.2515 1.4253 1.4928 1.4133 1.4093 1.4182 1.5324 1.0953 1.4225 1.4223 1.4155 1.0941 1.4138 1.0941 1.5203 1.1005 1.106 1.4112 1.096 1.411 1.0959 1.4142 1.0959 1.4144 1.0959 1.0956 1.107 1.1073 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 10 16 6 6 7 6 6 9 4 4 5 4 4 12 4 4 10 5 5 10 1 1 8 5 5 5 16 16 22 7 7 14 7 7 15 12 12 17 13 13 17 2 2 3 14 14 15 1 1 1 29 29 30 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 32 7 8 8 9 11 11 5 19 19 12 13 13 10 20 20 10 21 21 8 9 9 16 22 23 22 23 23 14 24 24 15 25 25 17 26 26 17 27 27 3 11 11 15 28 28 29 30 31 30 31 31 117.5052 109.2796 120.7352 118.5992 120.6654 120.2873 119.9224 119.7802 120.8691 119.6159 119.4913 120.9201 120.9927 118.0872 120.4987 121.3552 118.1074 118.9846 119.2937 121.7127 115.0184 124.2183 120.7609 111.7283 110.3708 109.7269 109.2673 107.0094 108.6349 121.0025 119.5325 119.4384 120.994 119.4828 119.5008 120.2739 119.7005 120.0226 120.2887 119.6832 120.0255 122.0228 111.5259 126.4485 119.3535 120.3286 120.3179 111.3242 111.2991 105.0913 109.4827 109.8273 109.7322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 18 18 10 10 10 32 32 7 7 8 8 6 6 8 8 6 6 7 7 9 9 11 11 6 6 11 11 6 6 6 9 9 9 4 4 13 13 4 4 12 12 4 4 20 20 5 5 21 21 5 5 22 22 23 23 7 7 24 24 7 7 25 25 12 12 26 26 13 13 27 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 18 18 18 16 16 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 8 9 29 30 31 3 11 5 19 5 19 12 13 12 13 10 20 10 20 4 19 4 19 10 21 10 21 16 22 23 16 22 23 14 24 14 24 15 25 15 25 1 9 1 9 1 8 1 8 2 3 2 3 2 3 17 26 17 26 17 27 17 27 15 28 15 28 14 28 14 -178.6764 0.7634 60.1436 -62.3002 178.985 -1.3972 178.0216 179.8706 -1.9077 0.0221 178.2437 -32.9249 147.1056 146.9205 -33.049 0.1073 177.8018 -179.7413 -2.0468 -0.1229 -178.3468 178.7186 0.4948 0.0929 -178.8316 -178.7503 2.3252 122.854 1.0586 -118.6277 -58.2985 179.9061 60.2197 179.9756 -1.9097 -0.0541 178.0606 179.9006 -1.8296 -0.0697 178.2001 179.323 -0.1378 1.555 -177.9059 -179.3729 0.0363 -0.4754 178.9337 -106.6528 72.7346 15.7763 -164.8363 133.2223 -47.3903 0.1103 179.4724 -178.0061 1.356 0.138 179.5506 -178.1315 1.2811 -0.042 179.9517 -179.402 0.5917 -0.0808 179.9255 -179.4914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 228.1586999999999 AuxInfo=1/0/N:18,17,14,15,12,13,6,9,11,8,5,7,4,10,16,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5;s1s8s9;s5;s7;s7;s12;s13;s2s3s11;s14s15;s1;s6;s8;s9;s11;s11;s12;s13;s14;s15;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.784945 0.000000 5.451130 2.270268 0.000000 3.658859 5.844459 4.459411 0.000000 3.658676 3.709153 2.839083 2.415812 0.000000 4.150995 4.543186 3.454635 1.394643 1.394880 0.000000 4.848132 6.886715 5.480057 1.446966 3.739696 2.461204 0.000000 2.387137 6.387167 4.895545 1.394860 2.789653 2.415847 2.461004 0.000000 2.386827 4.516107 3.484276 2.789619 1.394867 2.415968 4.236584 2.415926 0.000000 1.361240 5.823711 4.482635 2.415972 2.416057 2.789756 3.739569 1.394836 1.394942 0.000000 4.886435 2.383504 2.435118 3.781793 1.491353 2.500340 4.960999 4.281005 2.499706 3.781653 0.000000 5.596847 7.313859 5.655521 2.461237 4.567811 3.315717 1.394807 3.315238 5.079256 4.567477 5.703150 0.000000 5.598877 7.749757 6.615443 2.461133 4.568333 3.315682 1.394784 3.315877 5.080153 4.568454 5.704617 2.415839 0.000000 6.854831 8.496627 6.904611 3.739793 5.884760 4.568154 2.416008 4.567739 6.442802 5.884438 6.955111 1.394904 2.789702 0.000000 6.856531 8.874577 7.710551 3.739712 5.885139 4.568089 2.415963 4.568227 6.443511 5.885220 6.956272 2.789628 1.394923 2.415910 0.000000 5.596246 1.359151 1.223268 4.573964 2.515092 3.345302 5.665407 5.078254 3.345545 4.574406 1.516084 6.088296 6.618660 7.331425 7.777442 0.000000 7.404852 9.210030 7.836249 4.236696 6.443199 5.079797 2.789731 5.079647 7.026315 6.443065 7.503653 2.415911 2.416008 1.394784 1.394858 8.090716 0.000000 1.426688 6.633720 5.568300 4.793156 4.102898 4.965226 6.100393 3.670937 2.708279 2.378160 5.000911 6.857155 6.859086 8.164528 8.166188 5.614104 8.745962 0.000000 5.239187 4.431654 3.596979 2.158033 2.153475 1.088202 2.684451 3.403548 3.400651 3.877949 2.703850 3.374073 3.375388 4.444209 4.445138 3.403119 4.892651 6.022716 0.000000 2.619897 7.453596 5.863978 2.162146 3.877575 3.405882 2.690704 1.087966 3.397758 2.149069 5.368920 3.380554 3.381543 4.451030 4.451830 6.131546 4.899663 4.037570 4.308292 0.000000 2.681116 4.330581 3.608952 3.873564 2.119811 3.377510 5.320413 3.418903 1.085078 2.185281 2.651208 6.136639 6.139003 7.509459 7.511395 3.354425 8.110033 2.393763 4.265690 4.320248 0.000000 5.699307 2.636601 3.111228 4.006364 2.130606 2.637625 4.969114 4.767573 3.349268 4.507087 1.096841 5.752581 5.525280 6.879765 6.690802 2.129135 7.291630 5.928401 2.439192 5.836358 3.628083 0.000000 4.904254 2.603998 3.136271 4.506571 2.130404 3.349332 5.776744 4.766938 2.636705 4.005711 1.096750 6.625738 6.429587 7.899437 7.735613 2.130751 8.388683 4.742561 3.678325 5.832170 2.385373 1.764581 0.000000 5.440795 6.931444 5.062219 2.696747 4.457326 3.387023 2.165224 3.386373 4.905478 4.456865 5.543979 1.087466 3.407657 2.145070 3.876986 5.684677 3.394899 6.617545 3.525516 3.531009 5.896701 5.738136 6.490007 0.000000 5.444548 7.731724 6.832003 2.696611 4.458324 3.387005 2.165220 3.387516 4.907175 4.458684 5.546720 3.407672 1.087467 3.877061 2.145111 6.660289 3.395010 6.621146 3.527806 3.532715 5.901134 5.324069 6.127358 4.317173 0.000000 7.568891 9.007060 7.307965 4.613286 6.648124 5.377907 3.400214 5.377371 7.199489 6.647696 7.664646 2.154202 3.875707 1.086005 3.399996 7.863283 2.153864 8.860316 5.216737 5.223261 8.239185 7.621180 8.649318 2.466115 4.963056 0.000000 7.571726 9.633624 8.623118 4.613307 6.648852 5.377952 3.400311 5.378225 7.200737 6.649038 7.666652 3.875797 2.154323 3.400150 1.086169 8.591792 2.154086 8.863133 5.218293 5.224575 8.242438 7.315977 8.381957 4.963145 2.466199 4.296895 0.000000 8.440256 10.178106 8.822227 5.322797 7.512796 6.140169 3.875832 6.140038 8.112416 7.512669 8.535402 3.400173 3.400242 2.154057 2.154096 9.091648 1.086101 9.797597 5.887402 5.894406 9.196109 8.274262 9.433131 4.289162 4.289242 2.480695 2.480838 0.000000 2.093800 6.065546 4.924636 5.014359 4.032793 5.013946 6.362263 4.033908 2.718755 2.719575 4.757548 6.972336 7.282572 8.325084 8.586621 5.087748 9.047904 1.095288 6.021668 4.517589 2.214608 5.783308 4.525681 6.576901 7.152549 8.936005 9.365936 10.108749 0.000000 2.093958 6.459836 5.754699 5.013844 4.032258 5.013500 6.362177 4.033205 2.717813 2.718519 4.758096 7.280795 6.974302 8.585303 8.326989 5.563622 9.048265 1.095266 6.022130 4.517121 2.216229 5.613506 4.306156 7.149147 6.580502 9.363563 8.939130 10.109210 1.819551 0.000000 2.038393 7.667735 6.568634 5.664695 5.182516 5.977234 6.885996 4.425068 3.788208 3.272849 6.093278 7.599032 7.601042 8.856252 8.858028 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1.413295 2.825066 2.440755 2.525414 0.000000 2.489584 4.198302 3.207370 2.855866 1.418208 2.452260 4.348615 2.459562 0.000000 1.403013 5.396221 4.505207 2.455950 2.439915 2.814126 3.825961 1.415511 1.413761 0.000000 5.042045 2.415951 2.477548 3.866368 1.532440 2.547397 5.082565 4.357308 2.553144 3.846066 0.000000 6.104477 6.315510 7.249380 2.536517 4.415879 3.032351 1.422469 3.758072 5.221965 4.943365 5.391816 0.000000 5.213865 7.762580 8.037542 2.537322 4.954733 3.770892 1.422349 3.026290 5.227367 4.416771 6.284164 2.439599 0.000000 7.298029 7.590269 8.642692 3.834885 5.813865 4.417984 2.466323 4.943153 6.603147 6.224430 6.746582 1.411184 2.819362 0.000000 6.569822 8.831734 9.314050 3.835177 6.233428 4.954664 2.465975 4.411387 6.607213 5.814150 7.479894 2.819039 1.411024 2.441664 0.000000 5.411691 1.400903 1.251476 4.832523 2.526799 3.631615 6.086858 5.133661 3.085568 4.413514 1.520311 6.309980 7.344114 7.675779 8.546881 0.000000 7.505219 8.763891 9.589384 4.349586 6.602421 5.223466 2.856831 5.214320 7.205438 6.598258 7.686533 2.450258 2.450451 1.414239 1.414411 8.699312 0.000000 1.466005 6.534473 4.842028 4.906811 4.295221 5.120233 6.231954 3.721069 2.878123 2.453042 5.261692 7.368808 6.639129 8.627228 8.011768 5.359077 8.917199 0.000000 5.308665 4.078981 4.923036 2.184981 2.169289 1.095322 2.749702 3.434301 3.440741 3.909168 2.738750 2.760910 4.057045 4.051461 5.026252 3.877783 5.031502 6.192196 0.000000 2.543018 6.907392 6.479673 2.191742 3.918217 3.446324 2.766421 1.094122 3.434330 2.158722 5.450587 4.071825 2.784356 5.044590 4.074926 6.182262 5.053341 4.005799 4.358854 0.000000 2.787315 4.181415 2.613048 3.949682 2.174077 3.436815 5.442381 3.459620 1.094053 2.195855 2.740920 6.285231 6.301499 7.676150 7.689281 2.897791 8.299150 2.579288 4.333754 4.344622 0.000000 5.909024 2.433040 3.318439 4.049247 2.175643 2.625469 5.017539 4.848151 3.461640 4.615101 1.100459 5.065194 6.287204 6.333099 7.348460 2.150925 7.375436 6.272492 2.352194 5.927650 3.805592 0.000000 5.244062 3.203775 2.717489 4.482976 2.171580 3.255772 5.729947 4.835211 2.852872 4.176030 1.105995 6.170800 6.804434 7.501655 8.031930 2.125634 8.344459 5.293414 3.481533 5.908423 2.795258 1.792219 0.000000 6.268479 5.426408 6.608217 2.749507 4.048557 2.759758 2.182097 4.046004 5.029206 5.014244 4.805307 1.095992 3.435866 2.170934 3.914642 5.595849 3.438535 7.402683 2.274440 4.566574 6.024106 4.372195 5.686704 0.000000 4.636543 8.105760 8.069610 2.749944 5.029444 4.059366 2.181361 2.757214 5.038326 4.054185 6.439506 3.435481 1.095885 3.914915 2.171378 7.509763 3.439060 6.062815 4.556354 2.296660 6.053513 6.602179 6.833732 4.346557 0.000000 8.222240 7.795403 9.099067 4.708865 6.451979 5.082040 3.454400 5.883172 7.358319 7.102211 7.217041 2.173661 3.915182 1.095865 3.437031 8.065152 2.179877 9.508673 4.544988 6.047066 8.402049 6.676290 8.024284 2.492917 5.010773 0.000000 7.048367 9.851516 10.210412 4.709311 7.113479 5.895504 3.453972 5.077543 7.364849 6.455544 8.402670 3.914864 2.173330 3.437028 1.095865 9.496548 2.180064 8.499343 6.030294 4.568470 8.423446 8.320626 8.886574 5.010498 2.493445 4.346359 0.000000 8.546948 9.740969 10.651841 5.445221 7.681621 6.293785 3.952466 6.284959 8.301071 7.677911 8.727309 3.444026 3.444068 2.182967 2.183008 9.737772 1.095635 9.972324 6.037916 6.060079 9.394772 8.362731 9.384734 4.343200 4.343679 2.515816 2.515856 0.000000 2.134240 5.897801 4.147623 5.123030 4.204065 5.155531 6.496306 4.079751 2.853727 2.768968 5.002780 7.485275 7.088549 8.791281 8.454972 4.798954 9.228508 1.107022 6.184466 4.489315 2.361416 6.034253 5.144200 7.371005 6.652717 9.589813 9.039406 10.294305 0.000000 2.134125 6.533157 4.696796 5.154957 4.233353 5.190193 6.531382 4.102387 2.873220 2.783958 5.020253 7.682758 6.949556 8.966961 8.346456 5.236283 9.266975 1.107276 6.213763 4.521048 2.381794 6.058425 4.825414 7.701243 6.343297 9.853409 8.830760 10.333488 1.808094 0.000000 2.048970 7.576294 5.843027 5.724958 5.361340 6.098277 6.946952 4.425773 3.950563 3.328666 6.361135 8.138641 7.190063 9.330402 8.514087 6.423948 9.504102 1.099798 7.184773 4.468004 3.672897 7.367326 6.376925 8.253774 6.516382 10.246025 8.895305 10.525732 1.805816 1.804971 0.000000 6.874635 0.996449 2.396666 6.118147 4.184042 4.971803 7.179455 6.522859 4.771198 5.937240 3.282904 7.090724 8.536175 8.352697 9.610889 1.969074 9.537301 6.802463 5.000545 7.502134 4.606611 3.417466 3.980267 6.185325 8.862320 8.527877 10.628898 10.507581 6.034747 6.860532 7.791787 0.000000 0.6044023 0.2275287 0.1712838 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8181 LenP2D= 26675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.46D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.284795411034 -804.297559755566 -0.012764344532 -804.489669223435 -0.192109467869 -803.937435033147 0.552234190289 -804.567313701754 -0.629878668608 -804.614199106840 -0.046885405086 -804.615913586500 -0.001714479660 -804.615976027706 -0.000062441206 -804.615989902309 -0.000013874603 -804.616071857930 -0.000081955621 -804.616071514325 0.000000343604 -804.616072197662 -0.000000683337 -804.616072246264 -0.000000048602 -804.616072272325 -0.000000026060 -804.616072273856 -0.000000001532 -804.616072273904 -0.000000000048 -804.616072273938 -0.000000000034 -804.616072273940 -0.000000000002 -804.616072274 18 8.019139236383e+02 -4.294485384820e+03 1.479587012743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.67580248e-01 -1.35977039e-01 5.44204854e-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 30 31 32 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017784553 0.028103276 -0.009506838 0.017948078 -0.013685682 0.022584944 -0.008502777 0.002037247 -0.040997855 0.013063938 0.006648177 -0.000500414 -0.001416290 -0.003865936 0.000377912 0.003299363 -0.010157500 0.003602991 -0.006684066 -0.000807474 -0.000559949 -0.008087795 0.012409196 -0.004248024 0.009460924 -0.011851038 0.004973552 0.009965511 -0.012155699 0.003778345 0.005316240 -0.003260365 0.006000781 -0.000918820 -0.004063041 -0.012744617 -0.004550998 0.002325363 0.012097665 -0.004411258 -0.003895849 -0.009099814 -0.006969860 0.000695818 0.008604434 -0.011354893 0.014104988 0.019228640 -0.013399425 -0.003612904 -0.000774768 0.011015411 0.016990001 -0.003308330 -0.002694598 -0.004558462 0.000791094 -0.002840213 0.003304577 -0.001149043 0.004424137 0.004155175 -0.000558589 0.001011312 -0.005353048 0.004415242 0.006144289 -0.001184743 0.004218947 0.005654352 0.000573496 -0.002731677 0.004718581 0.002350806 0.003528393 -0.002449856 -0.002343047 -0.005898854 -0.003995441 0.000627281 0.005376234 -0.006653287 -0.001778377 -0.000426275 0.005951055 -0.006926614 -0.001450681 0.005029860 -0.004882241 0.006190015 -0.003540348 0.005153548 -0.001833719 0.003251427 -0.005096928 -0.009979743 0.040997855 0.009056567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.639420004229 -804.639430748394 -0.000010744165 -804.639430677834 0.000000070560 -804.639430830076 -0.000000152242 -804.639430839852 -0.000000009776 -804.639430846300 -0.000000006448 -804.639430846497 -0.000000000197 -804.639430846603 -0.000000000106 -804.639430846571 0.000000000032 -804.639430847 9 8.006924206303e+02 -4.251411124616e+03 1.458680981198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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57.394141 57.397754 57.383137 57.381622 105.854766 105.844300 105.841408 8.006924206303D+02 PT9529.700S Sun May 7 15:23:29 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 30 31 32 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.239933 -0.394652 -0.206154 0.355158 0.570192 -0.592263 0.278576 -0.550650 -0.601224 0.387926 -0.698109 -0.397559 -0.402391 -0.228104 -0.228433 0.174333 -0.247328 -0.564710 0.255950 0.273067 0.255546 0.263943 0.254956 0.255772 0.249986 0.232203 0.231151 0.232349 0.227295 0.221647 0.251418 0.380041 0.00000 -9.94880 -9.92781 -9.92636 -9.92014 -9.91793 -9.90714 -9.90694 -9.90652 -9.90542 -9.90502 -9.90409 -9.90212 -9.90156 -1.02394 -0.96750 -0.94359 -0.79228 -0.77288 -0.72908 -0.70172 -0.67580 -0.66934 -0.65260 -0.63035 -0.57588 -0.56481 -0.54775 -0.52428 -0.51831 -0.48065 -0.45866 -0.45107 -0.43680 -0.42888 -0.42231 -0.41634 -0.41071 -0.40556 -0.39528 -0.38239 -0.37542 -0.37344 -0.36113 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S 1.13233 0.85936 0.94514 0.90334 1.06168 1.06052 1.30670 0.24457 0.28059 0.47786 1.13239 0.85935 0.95810 0.88247 1.19638 1.15331 1.08939 0.42997 0.38921 0.31440 1.13254 0.85917 0.97691 0.85210 1.06495 1.11161 1.19885 0.28538 0.34087 0.41898 1.17437 0.81385 0.75566 0.43601 0.90825 0.91970 0.77033 -0.11918 -0.27147 0.20605 1.17440 0.81392 0.75363 0.40847 0.90655 0.89113 0.77891 -0.20255 -0.21642 0.19679 1.17433 0.81392 0.74378 0.59728 0.90764 0.92695 0.79561 0.18087 0.24309 0.25322 1.17437 0.81385 0.75445 0.45871 0.90556 0.89743 0.79388 -0.12506 -0.12011 0.12944 1.17430 0.81397 0.74387 0.59940 0.91064 0.92919 0.79858 0.16567 0.17289 0.24435 1.17427 0.81398 0.74067 0.58880 0.93946 0.90039 0.81065 0.21643 0.06898 0.27065 1.17447 0.81392 0.77505 0.31431 0.95164 0.77363 0.80415 -0.13092 -0.02387 0.19850 1.17419 0.81414 0.72409 0.71986 0.88861 0.93103 0.89043 0.13471 0.19177 0.15809 1.17438 0.81401 0.75117 0.56102 0.93069 0.89098 0.79041 0.09932 0.15627 0.21951 1.17438 0.81401 0.75144 0.56026 0.91761 0.90271 0.79156 0.04208 0.20314 0.22955 1.17442 0.81412 0.75440 0.52832 0.91532 0.90536 0.78341 -0.01327 0.15255 0.22602 1.17442 0.81412 0.75452 0.52857 0.92615 0.89641 0.78140 0.06907 0.07852 0.21568 1.17472 0.81391 0.81264 0.24656 0.83878 0.76263 0.80675 0.11975 0.08848 0.12784 1.17442 0.81416 0.75556 0.53113 0.93635 0.88588 0.77930 0.13860 0.02826 0.19698 1.17435 0.81431 0.74853 0.68898 0.71493 0.95368 0.96634 0.06784 0.21761 0.19110 0.51638 0.23797 0.51180 0.22276 0.51123 0.21036 0.50966 0.24547 0.50504 0.24749 0.51687 0.24360 0.51652 0.24234 0.51621 0.25849 0.51616 0.25801 0.51591 0.25476 0.51121 0.25927 0.51189 0.26585 0.51306 0.24337 0.47310 0.14984 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 31 32 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.272087 -0.404983 -0.241356 0.406424 0.495169 -0.636688 0.317462 -0.552859 -0.524280 0.349112 -0.626921 -0.387761 -0.386736 -0.240637 -0.238854 0.207938 -0.240641 -0.537665 0.245649 0.265435 0.278404 0.244869 0.247463 0.239529 0.241146 0.225306 0.225828 0.229325 0.229519 0.222258 0.243568 0.377066 0.00000 2.01781807e-01 -3.11659959e-01 5.33030444e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5129 -0.7922 0.1355 0.9534 -95.5279 -94.7444 -104.7864 1.3284 -1.0437 4.3667 2.8250 3.6085 -6.4335 1.3284 -1.0437 4.3667 -99.5005 -5.2272 -20.7554 24.5119 -5.4091 -12.6066 21.5854 -17.2208 -11.8479 1.2102 -5498.0654 -1966.4396 -267.5666 -95.8324 -29.2313 29.5327 -60.6212 6.3081 -66.6974 -1021.8897 -948.5722 -359.7741 98.7225 -17.4743 -83.1507 0 -804.6394308 4.695E-9 8.377E-6 2.1003395,2.6828469,-4.7831864,0.9876144,-0.7759389,3.2465153 C01 [X(C15H14O3)] 0.2017818 -0.31166 0.053303 @ 0.000009320 -0.000012966 -0.000008809 0.000004457 -0.000003376 0.000011643 -0.000006272 -0.000005053 0.000012731 0.000028667 0.000005018 0.000009535 0.000005155 0.000010544 -0.000001345 -0.000010916 -0.000009925 -0.000005314 -0.000027199 -0.000001147 -0.000013721 -0.000009641 0.000000772 -0.000003039 -0.000000454 0.000001838 -0.000003204 0.000009206 0.000015498 0.000003987 -0.000006924 -0.000019637 0.000022706 0.000009394 -0.000004177 -0.000000910 0.000002624 -0.000000353 0.000002559 -0.000003857 -0.000003364 -0.000002723 -0.000005368 -0.000001393 -0.000002905 0.000004919 0.000020438 -0.000023774 0.000001555 -0.000001493 -0.000003879 -0.000024206 0.000009181 0.000004757 -0.000002933 -0.000001631 0.000001785 -0.000000060 0.000000189 -0.000000994 0.000005050 0.000005667 0.000001641 -0.000000584 0.000005993 -0.000002599 0.000006134 0.000003813 0.000004130 0.000006371 -0.000002775 0.000002910 -0.000001415 -0.000000648 -0.000001544 0.000002636 -0.000003737 -0.000003296 -0.000001752 -0.000000974 -0.000002171 -0.000001462 -0.000003438 -0.000003136 0.000004137 -0.000002596 0.000000515 0.000003106 -0.000006984 0.000001243 -0.000002119 0.000003420 0.000000712 0.000002431 0.000003296 0.000002510 228.1586999999999 AuxInfo=1/0/N:18,17,14,15,12,13,6,9,11,8,5,7,4,10,16,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5;s1s8s9;s5;s7;s7;s12;s13;s2s3s11;s14s15;s1;s6;s8;s9;s11;s11;s12;s13;s14;s15;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000039870 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,14,15,12,13,6,9,11,8,5,7,4,10,16,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5;s1s8s9;s5;s7;s7;s12;s13;s2s3s11;s14s15;s1;s6;s8;s9;s11;s11;s12;s13;s14;s15;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26863.inp" -scrdir="/scratch/" chk=000039870-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 000039870 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000092 0.000028 0.042780 0.014273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.284859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.3982416612 208 488 208 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 32 32 32 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 0 0 228.1586999999999 AuxInfo=1/0/N:18,17,14,15,12,13,6,9,11,8,5,7,4,10,16,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5;s1s8s9;s5;s7;s7;s12;s13;s2s3s11;s14s15;s1;s6;s8;s9;s11;s11;s12;s13;s14;s15;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.465613 0.000000 5.220165 2.321209 0.000000 3.691519 5.358218 5.501386 0.000000 3.757028 3.399514 3.194457 2.465537 0.000000 4.213764 4.123506 4.476604 1.425281 1.409330 0.000000 4.900602 6.399808 6.868487 1.492754 3.832681 2.536621 0.000000 2.377371 5.885406 5.496997 1.413295 2.825066 2.440754 2.525413 0.000000 2.489584 4.198301 3.207370 2.855866 1.418208 2.452260 4.348614 2.459562 0.000000 1.403013 5.396221 4.505207 2.455950 2.439915 2.814126 3.825961 1.415512 1.413761 0.000000 5.042045 2.415951 2.477548 3.866368 1.532440 2.547397 5.082565 4.357308 2.553144 3.846066 0.000000 6.104477 6.315510 7.249381 2.536517 4.415880 3.032351 1.422470 3.758073 5.221965 4.943366 5.391817 0.000000 5.213864 7.762580 8.037542 2.537322 4.954733 3.770891 1.422349 3.026290 5.227367 4.416771 6.284164 2.439599 0.000000 7.298030 7.590270 8.642693 3.834886 5.813866 4.417985 2.466324 4.943153 6.603148 6.224431 6.746582 1.411184 2.819363 0.000000 6.569822 8.831734 9.314050 3.835177 6.233428 4.954664 2.465975 4.411386 6.607213 5.814150 7.479894 2.819038 1.411024 2.441664 0.000000 5.411692 1.400903 1.251476 4.832524 2.526800 3.631615 6.086859 5.133662 3.085568 4.413515 1.520311 6.309981 7.344114 7.675780 8.546881 0.000000 7.505218 8.763890 9.589384 4.349586 6.602421 5.223466 2.856832 5.214319 7.205438 6.598258 7.686533 2.450257 2.450451 1.414238 1.414412 8.699312 0.000000 1.466005 6.534473 4.842028 4.906812 4.295222 5.120234 6.231954 3.721070 2.878123 2.453042 5.261692 7.368809 6.639129 8.627229 8.011769 5.359078 8.917199 0.000000 5.308665 4.078980 4.923036 2.184981 2.169288 1.095322 2.749701 3.434301 3.440741 3.909167 2.738750 2.760911 4.057044 4.051462 5.026252 3.877783 5.031502 6.192196 0.000000 2.543017 6.907392 6.479673 2.191742 3.918218 3.446324 2.766420 1.094122 3.434330 2.158722 5.450587 4.071825 2.784356 5.044591 4.074926 6.182263 5.053341 4.005800 4.358854 0.000000 2.787315 4.181415 2.613048 3.949682 2.174078 3.436815 5.442381 3.459620 1.094053 2.195855 2.740920 6.285232 6.301499 7.676151 7.689281 2.897791 8.299150 2.579289 4.333753 4.344622 0.000000 5.909024 2.433040 3.318439 4.049247 2.175643 2.625469 5.017539 4.848151 3.461640 4.615101 1.100459 5.065195 6.287204 6.333100 7.348459 2.150926 7.375436 6.272493 2.352194 5.927650 3.805592 0.000000 5.244061 3.203775 2.717489 4.482976 2.171579 3.255772 5.729946 4.835210 2.852872 4.176030 1.105994 6.170800 6.804433 7.501655 8.031929 2.125634 8.344458 5.293414 3.481532 5.908423 2.795258 1.792220 0.000000 6.268479 5.426409 6.608218 2.749506 4.048558 2.759758 2.182097 4.046004 5.029207 5.014244 4.805307 1.095992 3.435865 2.170933 3.914641 5.595850 3.438534 7.402683 2.274440 4.566574 6.024107 4.372196 5.686704 0.000000 4.636542 8.105760 8.069610 2.749945 5.029445 4.059366 2.181362 2.757214 5.038326 4.054185 6.439506 3.435481 1.095886 3.914916 2.171378 7.509764 3.439061 6.062816 4.556354 2.296660 6.053513 6.602179 6.833731 4.346557 0.000000 8.222240 7.795403 9.099067 4.708866 6.451980 5.082041 3.454400 5.883172 7.358319 7.102211 7.217042 2.173661 3.915183 1.095865 3.437032 8.065153 2.179876 9.508674 4.544989 6.047066 8.402049 6.676290 8.024284 2.492917 5.010773 0.000000 7.048367 9.851515 10.210412 4.709311 7.113479 5.895504 3.453972 5.077542 7.364849 6.455544 8.402670 3.914863 2.173330 3.437028 1.095864 9.496548 2.180064 8.499344 6.030294 4.568470 8.423446 8.320625 8.886573 5.010497 2.493445 4.346359 0.000000 8.546949 9.740969 10.651842 5.445221 7.681621 6.293785 3.952467 6.284959 8.301072 7.677912 8.727310 3.444026 3.444069 2.182966 2.183008 9.737773 1.095635 9.972325 6.037917 6.060080 9.394773 8.362732 9.384734 4.343199 4.343679 2.515816 2.515857 0.000000 2.134241 5.897801 4.147622 5.123031 4.204066 5.155531 6.496306 4.079752 2.853727 2.768968 5.002780 7.485276 7.088549 8.791282 8.454972 4.798954 9.228508 1.107022 6.184465 4.489315 2.361416 6.034253 5.144199 7.371006 6.652717 9.589813 9.039406 10.294305 0.000000 2.134125 6.533158 4.696797 5.154957 4.233354 5.190193 6.531381 4.102387 2.873220 2.783958 5.020253 7.682758 6.949556 8.966962 8.346456 5.236284 9.266974 1.107276 6.213762 4.521047 2.381794 6.058425 4.825414 7.701243 6.343297 9.853409 8.830759 10.333489 1.808094 0.000000 2.048970 7.576295 5.843028 5.724958 5.361341 6.098277 6.946952 4.425773 3.950564 3.328666 6.361135 8.138642 7.190062 9.330402 8.514087 6.423948 9.504102 1.099798 7.184773 4.468003 3.672898 7.367326 6.376925 8.253774 6.516381 10.246025 8.895305 10.525732 1.805817 1.804971 0.000000 6.874636 0.996449 2.396666 6.118146 4.184042 4.971803 7.179455 6.522859 4.771197 5.937239 3.282903 7.090724 8.536174 8.352697 9.610889 1.969074 9.537300 6.802463 5.000545 7.502134 4.606611 3.417465 3.980267 6.185325 8.862320 8.527877 10.628897 10.507581 6.034746 6.860532 7.791788 0.000000 C15H14O3 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 0 0 228.1586999999999 AuxInfo=1/0/N:18,17,14,15,12,13,6,9,11,8,5,7,4,10,16,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5;s1s8s9;s5;s7;s7;s12;s13;s2s3s11;s14s15;s1;s6;s8;s9;s11;s11;s12;s13;s14;s15;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6044022 0.2275287 0.1712838 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= 9316 NPrTT= 48006 LenC2= 8181 LenP2D= 26675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.46D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.337218017405 -804.341411064803 -0.004193047398 -804.516686809341 -0.175275744538 -803.944652255957 0.572034553384 -804.588327289974 -0.643675034017 -804.637373343786 -0.049046053813 -804.639196582725 -0.001823238939 -804.639271610588 -0.000075027862 -804.639287831771 -0.000016221183 -804.639291292981 -0.000003461210 -804.639395409728 -0.000104116747 -804.639395466496 -0.000000056768 -804.639395549104 -0.000000082608 -804.639395635561 -0.000000086457 -804.639395655222 -0.000000019662 -804.639395655487 -0.000000000265 -804.639395655532 -0.000000000045 -804.639395655504 0.000000000028 -804.639395656 18 8.006926461792e+02 -4.251411473698e+03 1.458681190202e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811810. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 5.20D+02 1.11D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.30D+02 2.05D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 5.65D-01 7.65D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 2.14D-04 9.61D-04. 74 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 3.63D-08 2.05D-05. 13 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 2.65D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.49D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 473 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.582 17.532 186.943 2.306 4.205 91.330 443.047 38.800 383.079 9.875 6.929 148.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2019.100S Sun May 7 15:32:11 2017 -18.81867 -18.79190 -18.77408 -10.04673 -9.96563 -9.94880 -9.92780 -9.92635 -9.92014 -9.91793 -9.90714 -9.90694 -9.90651 -9.90542 -9.90502 -9.90409 -9.90211 -9.90155 -1.02394 -0.96750 -0.94359 -0.79228 -0.77288 -0.72907 -0.70172 -0.67579 -0.66934 -0.65260 -0.63035 -0.57588 -0.56481 -0.54775 -0.52427 -0.51831 -0.48064 -0.45865 -0.45107 -0.43680 -0.42887 -0.42231 -0.41634 -0.41072 -0.40556 -0.39528 -0.38239 -0.37542 -0.37344 -0.36112 -0.35806 -0.34605 -0.33773 -0.32851 -0.32767 -0.32152 -0.30191 -0.29795 -0.28305 -0.28027 -0.27853 -0.24667 -0.23807 -0.22655 -0.20482 -0.19374 -0.06429 -0.05986 -0.03879 -0.02859 -0.00653 0.03258 0.04596 0.08422 0.08929 0.09218 0.09984 0.10454 0.11490 0.12181 0.13142 0.13298 0.14088 0.14432 0.15231 0.16151 0.16844 0.16949 0.17621 0.18836 0.19323 0.20364 0.21060 0.21701 0.21871 0.22681 0.23190 0.23646 0.24633 0.25772 0.26707 0.27407 0.28474 0.29072 0.29261 0.29887 0.30418 0.31484 0.32791 0.32974 0.33371 0.34228 0.34753 0.35495 0.35980 0.36951 0.37405 0.38029 0.38721 0.38770 0.39292 0.40511 0.40608 0.41413 0.41724 0.42404 0.43142 0.43594 0.44874 0.45591 0.46222 0.47522 0.48384 0.49268 0.50051 0.50913 0.53750 0.54074 0.55348 0.58372 0.59353 0.60424 0.61553 0.62036 0.63652 0.63837 0.65061 0.66300 0.67567 0.68424 0.69248 0.71839 0.74700 0.77584 0.79358 0.79813 0.80664 0.81644 0.81849 0.84687 0.86724 0.89615 0.90422 0.93356 0.93990 0.95447 0.96468 0.97639 0.99477 1.01442 1.03251 1.04325 1.05586 1.07658 1.09851 1.10721 1.11277 1.13192 1.14306 1.17753 1.19135 1.22773 1.25826 1.27896 1.31321 1.32237 1.35244 1.45716 1.48445 1.58234 1.65394 1.79021 22.26324 22.41161 22.44242 22.51484 22.54632 22.55538 22.56119 22.61753 22.63755 22.67998 22.68710 22.71428 22.72344 22.77455 22.80513 41.43961 41.51066 41.56079 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 31 32 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.272082 -0.405019 -0.241415 0.406415 0.495320 -0.636667 0.317471 -0.552808 -0.524371 0.349075 -0.627028 -0.387759 -0.386727 -0.240661 -0.238850 0.208091 -0.240644 -0.537597 0.245643 0.265402 0.278376 0.244864 0.247456 0.239543 0.241135 0.225328 0.225818 0.229326 0.229502 0.222243 0.243557 0.377065 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 18 O O O C C C C C C C C C C C C C C C -0.272082 -0.027954 -0.241415 0.406415 0.495320 -0.391023 0.317471 -0.287406 -0.245995 0.349075 -0.134707 -0.148217 -0.145592 -0.015333 -0.013033 0.208091 -0.011319 0.157704 0.00000 1.93469484e-01 -3.08238211e-01 9.08296828e-02 2.56582354e+02 1.75324813e+01 1.86942638e+02 2.30604062e+00 4.20514453e+00 9.13299596e+01 -6.9276 -4.1925 -0.0008 0.0002 0.0006 3.0262 19.6913 32.4378 51.1917 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6628 32.3968 51.1174 60.9958 92.5678 94.9585 115.0983 177.3095 192.4959 227.8363 245.1850 262.8830 273.4122 307.8156 373.7738 396.0269 407.2081 447.5338 480.1978 515.6978 540.9048 557.3450 572.0214 609.1314 618.9192 630.9236 653.5783 700.1494 703.6772 732.7245 771.4019 828.3259 840.0309 851.6003 875.8367 890.6083 890.7204 921.0464 931.1416 941.4436 974.2360 981.2807 990.4913 994.3973 1018.2824 1031.4962 1060.6838 1081.0748 1085.6689 1111.6483 1156.7784 1166.6392 1173.8765 1182.1685 1194.9391 1210.5807 1266.8740 1287.5248 1315.5938 1323.4176 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