Gaussian 09 GINC-KIMIK2064 CBGUSER 000284241 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.18849999999986 0 1 AuxInfo=1/0/N:15,20,14,18,13,11,19,12,16,17,10,9,8,5,4,3,7,6,2,1/CRV:2.3,4.3,7.3,9.3,10.3,11.2,17.1,18.1/rA:31SOOOOO1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s3;s2s8s11;s4s11;s2s13;s5s14;s1s8;s6s8s9;s10s16;s7s9s18;s1s10;s11;s12;s13;s14;s15;s15;s3;s4;s9;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30348.inp" -scrdir="/scratch/" chk=000284241.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284241 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 18 20 16 20 12 14 11 27 13 28 15 30 17 19 12 16 17 17 19 29 18 20 12 13 21 22 14 23 15 24 25 26 18 19 31 1.7459 1.8024 1.422 1.4693 1.4303 0.992 1.4194 0.9924 1.4273 0.9824 1.2175 1.2019 1.5018 1.3834 1.451 1.4039 1.4586 1.0348 1.4034 1.2985 1.5524 1.5584 1.1095 1.1196 1.5467 1.113 1.5296 1.1157 1.1059 1.1117 1.3966 1.4605 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 16 12 11 13 15 12 12 16 17 17 19 18 3 3 3 12 12 13 2 2 2 8 8 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 25 1 1 8 6 6 8 10 10 16 7 7 9 1 1 10 1 2 3 4 5 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 14 27 28 30 16 17 17 19 29 29 20 12 13 21 13 21 21 8 11 22 11 22 22 11 14 23 14 23 23 13 15 24 15 24 24 14 25 26 25 26 26 8 18 18 8 9 9 16 19 19 9 18 18 10 31 31 89.5023 110.7214 109.5834 110.5241 110.3768 120.6733 120.6965 117.945 127.2501 115.9644 116.783 112.2367 103.7027 109.6857 109.4993 105.3804 114.827 113.2327 107.819 107.6673 105.8059 112.6643 110.3125 112.2026 109.1157 113.5376 103.6166 105.0048 113.409 112.3519 105.9012 105.5464 106.3777 115.4043 111.1153 111.7494 110.0637 110.2132 103.2781 111.4734 111.4474 110.0737 126.6389 109.264 124.0818 120.4392 122.4303 117.1084 115.579 122.25 122.1704 116.6819 131.9875 111.3305 113.4159 119.7577 126.8262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 20 20 16 16 14 14 14 12 12 12 27 27 27 28 28 28 30 30 30 16 16 16 17 17 17 12 12 17 17 12 12 16 16 19 19 29 29 17 17 29 29 20 20 18 18 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 4 4 4 11 11 11 23 23 23 2 2 2 13 13 13 24 24 24 1 1 8 8 10 10 16 16 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 16 16 20 20 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 18 18 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 18 10 31 8 11 22 13 15 24 12 13 21 11 14 23 14 25 26 2 11 22 2 11 22 1 18 1 18 6 9 6 9 6 8 6 8 7 18 7 18 16 19 1 31 2 8 22 2 8 22 2 8 22 4 14 23 4 14 23 4 14 23 2 15 24 2 15 24 2 15 24 5 25 26 5 25 26 5 25 26 10 19 10 19 7 9 7 9 178.2041 -0.4127 0.3216 -179.8023 102.2064 -19.6075 -139.7623 24.4763 147.3142 -93.8274 169.8576 57.6988 -67.1304 53.764 -62.9699 174.868 -69.5857 53.7656 171.3263 94.4035 -146.9319 -20.6875 -75.9161 42.7485 168.9929 7.0355 -174.541 177.6151 -3.9614 -7.3822 174.2885 -177.9595 3.7111 179.8204 -1.8861 0.4257 178.7192 -179.912 0.0052 -0.5216 179.3956 -0.215 179.5121 -0.1245 -179.9901 -108.5942 132.6525 7.4303 6.6628 -112.0905 122.6872 131.9756 13.2224 -111.9999 -3.3698 118.6677 -118.3028 -114.43 7.6075 130.6371 119.2717 -118.6907 4.3388 100.2747 -16.0727 -144.6188 -18.8402 -135.1875 96.2664 -142.5471 101.1056 -27.4405 99.4818 -23.1301 -146.5525 -143.97 93.4181 -30.0043 -15.7381 -138.35 98.2276 0.4498 -179.2775 -178.2102 2.0625 0.216 -179.6845 179.9252 0.0247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9445 LenP2D= 30534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.64D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00230 0.00344 0.00717 0.00912 0.01092 0.01157 0.01211 0.01317 0.01500 0.01505 0.01665 0.01783 0.02019 0.02039 0.03124 0.03238 0.03541 0.03865 0.04409 0.04794 0.04965 0.05040 0.05205 0.05447 0.05902 0.06027 0.06362 0.06819 0.07295 0.08201 0.08896 0.11114 0.11583 0.13784 0.14704 0.15510 0.15890 0.15955 0.16046 0.16130 0.16798 0.19248 0.19626 0.20658 0.21415 0.22746 0.23928 0.24012 0.24941 0.25040 0.25175 0.25321 0.25366 0.25900 0.27370 0.28910 0.29213 0.30897 0.31565 0.32138 0.32282 0.32456 0.32663 0.32893 0.33068 0.33661 0.34966 0.35315 0.35593 0.37010 0.40014 0.40890 0.41023 0.41849 0.42033 0.42482 0.43918 0.44886 0.45701 0.49061 0.49432 0.49629 0.50954 0.64358 0.89628 1.00475 RFO step: Lambda=-6.39969436D-07. 1 2 3 0.00188141 0.00000276 0.00000000 0.00000159 0.00000066 0.00000066 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 A54 A55 A56 A57 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.40446 3.52094 2.73827 2.85263 2.77767 1.87525 2.76811 1.87792 2.76853 1.87408 2.38653 2.37083 2.83333 2.62868 2.69124 2.63919 2.71578 1.93844 2.64383 2.46985 2.92506 2.98851 2.08189 2.08467 2.92997 2.07402 2.88891 2.08521 2.09667 2.08136 2.65611 2.77053 2.05817 1.50240 1.91468 1.88983 1.89060 1.88224 2.11927 2.07593 2.08256 2.26006 2.00784 2.01507 1.95821 1.82460 1.94141 1.93489 1.84760 1.97306 1.93798 1.95347 1.87928 1.87816 2.00427 1.85073 1.89342 1.93278 2.00178 1.82564 1.84006 1.93809 1.92774 1.84470 1.85189 1.87408 2.03919 1.92458 1.91970 1.93384 1.93579 1.84766 1.92619 1.92122 1.89734 2.18256 1.93811 2.16249 2.12835 2.14118 2.01363 2.01829 2.16259 2.10230 2.10008 2.23925 1.94385 2.00777 2.06788 2.20754 3.13296 -0.00194 0.00070 3.14039 1.83050 -0.38815 -2.42602 0.43199 2.60834 -1.62244 3.05607 1.06973 -1.09573 0.91817 -1.16151 3.00731 -0.97950 1.16606 -3.06205 1.72211 -2.41158 -0.32113 -1.30699 0.84252 2.93296 0.06879 -3.08033 3.09747 -0.05165 -0.05859 3.09151 -3.09009 0.06001 3.11126 -0.03890 -0.00676 3.12626 -3.13390 0.00375 -0.01595 3.12169 -0.00241 3.13440 0.00077 -3.13874 -1.86548 2.22901 0.16241 0.18633 -2.00237 2.21421 2.31153 0.12283 -1.94377 -0.12989 2.04487 -2.15019 -2.10179 0.07298 2.16110 2.03382 -2.07460 0.01352 1.83656 -0.21796 -2.42638 -0.29429 -2.34881 1.72595 -2.38925 1.83941 -0.36901 1.11352 -1.03758 -3.13192 -3.11906 1.01303 -1.08131 -0.90823 -3.05933 1.12952 0.00293 -3.13406 -3.13206 0.01413 0.01074 -3.12651 -3.13585 0.01008 -0.00008 0.00007 -0.00002 -0.00005 -0.00003 -0.00006 0.00004 -0.00002 -0.00007 -0.00003 -0.00018 -0.00007 0.00006 0.00003 -0.00003 0.00008 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 0.00003 -0.00003 0.00013 -0.00004 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00002 0.00000 -0.00004 -0.00008 -0.00008 -0.00005 0.00000 0.00004 0.00003 -0.00008 0.00004 0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00004 -0.00003 0.00000 -0.00012 0.00008 -0.00002 0.00001 0.00007 -0.00003 0.00001 0.00002 -0.00003 0.00007 -0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00000 0.00006 -0.00004 -0.00006 0.00009 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00008 0.00002 -0.00007 0.00003 0.00006 -0.00004 0.00005 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00004 0.00006 -0.00009 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00006 0.00002 0.00002 0.00002 0.00005 -0.00001 -0.00002 0.00000 0.00009 -0.00015 -0.00002 -0.00007 0.00012 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-0.00010 0.00032 0.00020 0.00024 0.00019 0.00008 0.00012 0.00007 -0.00004 0.00000 -0.00006 0.00018 0.00019 0.00019 0.00043 0.00043 0.00033 0.00057 0.00057 -0.00151 -0.00138 -0.00148 -0.00157 -0.00144 -0.00153 -0.00149 -0.00137 -0.00146 0.00030 0.00016 0.00006 -0.00008 -0.00015 -0.00004 0.00000 0.00011 -0.00009 0.00021 -0.00018 -0.00026 0.00002 -0.00012 0.00003 -0.00005 -0.00011 -0.00007 -0.00011 0.00001 0.00005 -0.00002 -0.00012 0.00014 -0.00017 0.00002 0.00001 -0.00002 -0.00019 -0.00007 0.00001 0.00000 0.00019 -0.00005 0.00040 -0.00007 0.00003 -0.00007 0.00000 0.00009 0.00000 0.00005 0.00038 -0.00007 -0.00042 -0.00015 0.00018 -0.00038 0.00018 0.00000 -0.00024 0.00026 0.00014 -0.00038 0.00040 0.00029 -0.00008 -0.00032 0.00006 0.00004 0.00024 0.00022 -0.00030 -0.00019 0.00001 0.00017 0.00002 -0.00032 0.00027 0.00005 -0.00019 0.00019 0.00010 0.00004 -0.00017 -0.00012 0.00000 -0.00019 0.00054 -0.00045 0.00007 0.00020 -0.00019 0.00009 0.00003 -0.00012 0.00009 -0.00002 -0.00008 -0.00005 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0.00004 0.00050 0.00003 0.00004 0.00050 -0.00205 -0.00186 -0.00186 -0.00188 -0.00169 -0.00169 -0.00159 -0.00140 -0.00140 0.00284 0.00292 0.00318 0.00267 0.00275 0.00301 0.00269 0.00277 0.00303 -0.00090 -0.00138 -0.00141 -0.00074 -0.00123 -0.00126 -0.00098 -0.00147 -0.00150 0.00049 0.00000 0.00016 -0.00034 -0.00093 -0.00027 -0.00039 0.00026 3.40433 3.52114 2.73805 2.85236 2.77769 1.87513 2.76815 1.87785 2.76839 1.87399 2.38639 2.37083 2.83344 2.62868 2.69114 2.63935 2.71566 1.93846 2.64383 2.46983 2.92497 2.98829 2.08189 2.08461 2.93028 2.07393 2.88921 2.08511 2.09667 2.08132 2.65614 2.77062 2.05817 1.50245 1.91508 1.88983 1.89024 1.88205 2.11946 2.07551 2.08272 2.26008 2.00753 2.01537 1.95835 1.82441 1.94156 1.93507 1.84758 1.97276 1.93813 1.95340 1.87958 1.87842 2.00406 1.85048 1.89341 1.93276 2.00182 1.82554 1.84029 1.93799 1.92767 1.84499 1.85174 1.87425 2.03903 1.92454 1.91964 1.93341 1.93632 1.84732 1.92635 1.92148 1.89715 2.18267 1.93814 2.16236 2.12843 2.14117 2.01353 2.01822 2.16261 2.10234 2.10018 2.23915 1.94384 2.00760 2.06778 2.20779 3.13211 -0.00313 0.00251 3.14038 1.83208 -0.38647 -2.42462 0.42918 2.60541 -1.62543 3.05907 1.07279 -1.09311 0.91572 -1.16428 3.00467 -0.98275 1.16308 -3.06518 1.72356 -2.40993 -0.31981 -1.30481 0.84488 2.93500 0.06925 -3.07949 3.09717 -0.05157 -0.06157 3.09100 -3.09237 0.06020 3.11350 -0.03916 -0.00513 3.12540 -3.13327 0.00378 -0.01473 3.12232 -0.00150 3.13583 -0.00112 -3.13864 -1.86551 2.22897 0.16284 0.18636 -2.00233 2.21471 2.31157 0.12287 -1.94327 -0.13194 2.04302 -2.15205 -2.10366 0.07129 2.15941 2.03223 -2.07600 0.01212 1.83940 -0.21504 -2.42320 -0.29162 -2.34606 1.72896 -2.38655 1.84219 -0.36597 1.11262 -1.03896 -3.13333 -3.11980 1.01181 -1.08257 -0.90922 -3.06080 1.12801 0.00342 -3.13407 -3.13190 0.01380 0.00981 -3.12679 -3.13624 0.01035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000038 0.007915 0.001881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.264695e-06 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 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 18 20 16 20 12 14 11 27 13 28 15 30 17 19 12 16 17 17 19 29 18 20 12 13 21 22 14 23 15 24 25 26 18 19 31 1.8016 1.8632 1.449 1.5095 1.4699 0.9923 1.4648 0.9938 1.465 0.9917 1.2629 1.2546 1.4993 1.391 1.4241 1.3966 1.4371 1.0258 1.3991 1.307 1.5479 1.5815 1.1017 1.1032 1.5505 1.0975 1.5287 1.1034 1.1095 1.1014 1.4056 1.4661 1.0891 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A52 A53 A54 A55 A56 A57 16 12 11 13 15 12 12 16 17 17 19 18 3 3 3 12 12 13 2 2 2 8 8 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 25 1 1 8 6 6 8 10 10 16 7 7 9 1 1 10 1 2 3 4 5 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 14 27 28 30 16 17 17 19 29 29 20 12 13 21 13 21 21 8 11 22 11 22 22 11 14 23 14 23 23 13 15 24 15 24 24 14 25 26 25 26 26 8 18 18 8 9 9 16 19 19 9 18 18 10 31 31 86.0811 109.7032 108.2793 108.3232 107.8443 121.4252 118.9423 119.3218 129.4921 115.0406 115.455 112.1969 104.5421 111.2347 110.861 105.8594 113.0479 111.0381 111.9256 107.6749 107.6106 114.8363 106.0391 108.4849 110.74 114.6937 104.6015 105.4277 111.0444 110.4512 105.6936 106.1053 107.3769 116.8371 110.2702 109.9909 110.8009 110.9124 105.863 110.3627 110.0776 108.7097 125.0517 111.0457 123.9014 121.9453 122.6806 115.3723 115.6393 123.907 120.4531 120.3256 128.2998 111.3742 115.0368 118.4805 126.4826 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 20 20 16 16 14 14 14 12 12 12 27 27 27 28 28 28 30 30 30 16 16 16 17 17 17 12 12 17 17 12 12 16 16 19 19 29 29 17 17 29 29 20 20 18 18 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 4 4 4 11 11 11 23 23 23 2 2 2 13 13 13 24 24 24 1 1 8 8 10 10 16 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 16 16 20 20 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 18 18 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 18 10 31 8 11 22 13 15 24 12 13 21 11 14 23 14 25 26 2 11 22 2 11 22 1 18 1 18 6 9 6 9 6 8 6 8 7 18 7 18 16 19 1 31 2 8 22 2 8 22 2 8 22 4 14 23 4 14 23 4 14 23 2 15 24 2 15 24 2 15 24 5 25 26 5 25 26 5 25 26 10 19 10 19 7 9 7 179.5051 -0.1113 0.0402 179.9313 104.8799 -22.2392 -139.0004 24.7512 149.4468 -92.9589 175.0999 61.2912 -62.7807 52.6074 -66.5495 172.3059 -56.1209 66.8101 -175.4428 98.6694 -138.1731 -18.3995 -74.8849 48.2726 168.0462 3.9414 -176.4899 177.4718 -2.9595 -3.3568 177.1304 -177.0489 3.4383 178.2622 -2.229 -0.3873 179.1215 -179.5591 0.2149 -0.9141 178.8598 -0.1383 179.5879 0.044 -179.8368 -106.8841 127.7126 9.3051 10.6759 -114.7273 126.8652 132.441 7.0377 -111.3698 -7.4422 117.1627 -123.197 -120.4235 4.1813 123.8217 116.5293 -118.8658 0.7746 105.2271 -12.4883 -139.0214 -16.8617 -134.5771 98.8897 -136.8939 105.3907 -21.1425 63.8 -59.4488 -179.4457 -178.7088 58.0424 -61.9546 -52.0378 -175.2866 64.7165 0.1678 -179.5685 -179.4539 0.8098 0.6153 -179.136 -179.671 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.18849999999986 AuxInfo=1/0/N:15,20,14,18,13,11,19,12,16,17,10,9,8,5,4,3,7,6,2,1/CRV:2.3,4.3,7.3,9.3,10.3,11.2,17.1,18.1/rA:31SOOOOO1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s3;s2s8s11;s4s11;s2s13;s5s14;s1s8;s6s8s9;s10s16;s7s9s18;s1s10;s11;s12;s13;s14;s15;s15;s3;s4;s9;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.825432 0.000000 4.844492 3.219103 0.000000 6.475131 3.267517 2.506313 0.000000 6.754323 3.201414 5.684253 4.123927 0.000000 5.113815 3.227461 4.122411 4.351385 4.948909 0.000000 5.002433 6.137774 7.519171 8.568051 8.129645 4.567042 0.000000 2.800864 2.363161 3.544262 4.683695 5.234089 2.318970 4.144544 0.000000 4.472425 4.324524 5.604577 6.399620 6.332044 2.299208 2.268568 2.435756 0.000000 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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 0 290.18849999999986 AuxInfo=1/0/N:15,20,14,18,13,11,19,12,16,17,10,9,8,5,4,3,7,6,2,1/CRV:2.3,4.3,7.3,9.3,10.3,11.2,17.1,18.1/rA:31SOOOOO1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s3;s2s8s11;s4s11;s2s13;s5s14;s1s8;s6s8s9;s10s16;s7s9s18;s1s10;s11;s12;s13;s14;s15;s15;s3;s4;s9;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.935221 0.000000 4.694782 3.259826 0.000000 6.574732 3.392337 2.638559 0.000000 6.437189 2.883582 5.595479 4.321887 0.000000 5.187244 3.213165 4.260969 4.451538 5.032033 0.000000 5.101131 6.305748 7.533364 8.755525 8.290626 4.667946 0.000000 2.838858 2.443394 3.567899 4.826031 5.111022 2.350818 4.176779 0.000000 4.499291 4.378482 5.598856 6.509110 6.427807 2.334546 2.336678 2.383945 0.000000 2.690891 5.604163 6.667992 8.412253 7.910129 5.528741 3.029298 3.688156 3.731156 0.000000 4.521236 2.420243 1.469879 2.507468 4.837746 2.815065 6.496311 2.567784 4.380526 6.091535 0.000000 3.214767 1.449029 2.387265 3.539189 4.312913 2.829014 5.674057 1.499333 3.764767 4.887091 1.547878 0.000000 5.702548 2.439034 2.519005 1.464821 3.890392 3.004054 7.348731 3.564890 5.076811 7.234780 1.581452 2.496964 0.000000 5.371346 1.509547 3.516070 2.539155 2.464579 3.016526 7.012745 3.362872 4.840985 6.834112 2.491894 2.419371 1.550474 0.000000 6.296431 2.428196 4.434265 2.867799 1.465045 4.490579 8.328719 4.719413 6.245649 7.965220 3.766504 3.651854 2.623202 1.528747 0.000000 1.801562 3.368358 4.449962 6.040014 5.956000 3.592762 3.682606 1.391035 2.705254 2.373757 3.759169 2.521469 4.873995 4.560147 5.768754 0.000000 4.138807 3.152314 4.340202 5.119395 5.364580 1.262898 3.663735 1.424141 1.396599 4.266430 3.042042 2.518493 3.692895 3.532847 4.993896 2.429698 0.000000 2.653279 4.589176 5.737783 7.287754 6.954827 4.136581 2.450190 2.468120 2.398044 1.399056 4.957831 3.836626 6.026919 5.669975 6.909272 1.405554 2.874080 0.000000 4.060738 5.100332 6.323275 7.576237 7.244733 3.697507 1.254588 2.926586 1.437131 2.528890 5.299003 4.424218 6.192615 5.869868 7.201551 2.492768 2.562957 1.466104 0.000000 1.863203 5.455942 6.364385 8.255044 7.799942 6.048724 4.304845 3.886093 4.625395 1.306991 6.037774 4.757744 7.234808 6.836218 7.834842 2.501666 4.825707 2.246598 3.638360 0.000000 4.860582 3.267267 2.127808 3.228103 5.668554 2.443524 6.054159 2.635860 3.942249 6.021164 1.101688 2.223708 2.228366 3.237939 4.636170 3.829794 2.734967 4.818594 4.939092 6.148906 0.000000 2.587511 2.069758 2.306286 4.001807 4.852927 3.876289 6.100716 2.092593 4.472994 4.751805 2.166950 1.103162 3.278203 3.260803 4.234691 2.557846 3.388100 3.960135 4.853728 4.341583 2.884319 0.000000 6.463479 3.292109 3.279160 2.039812 4.446884 2.771780 7.382551 4.020943 5.051891 7.694574 2.225329 3.273713 1.097524 2.190365 3.247897 5.400331 3.758453 6.397389 6.317827 7.855826 2.371101 4.170482 0.000000 5.717750 2.119260 4.329964 3.376132 2.662789 2.478808 6.506378 3.399201 4.325888 6.760768 3.069516 2.921676 2.192489 1.103444 2.169803 4.619231 3.154566 5.516275 5.462290 6.960559 3.518642 3.916408 2.346986 0.000000 6.228825 2.664066 4.125248 2.686211 2.130206 5.177460 8.908014 5.040685 6.865637 8.204588 3.834162 3.757549 2.882657 2.179102 1.109512 5.992609 5.565223 7.248364 7.725305 7.903939 4.838262 4.074113 3.715906 3.092036 0.000000 7.321597 3.403297 5.009368 2.921096 2.059512 4.874089 9.003755 5.525267 6.838863 8.895522 4.323472 4.501254 2.904114 2.169385 1.101411 6.674583 5.594107 7.769080 7.918698 8.839431 5.076603 5.165953 3.223844 2.538932 1.796695 0.000000 5.657530 4.036043 0.992340 2.456892 6.110694 4.688184 8.223175 4.382947 6.222116 7.545273 2.015012 3.264039 2.695786 3.980847 4.815088 5.340737 4.960865 6.574954 7.046718 7.288522 2.405022 3.294862 3.244014 4.769049 4.493737 5.201077 0.000000 6.163482 3.239610 2.335904 0.993750 4.300470 4.927042 8.929034 4.830755 6.780060 8.240919 2.616404 3.397981 2.012088 2.774370 2.918936 5.899870 5.388085 7.230443 7.707108 7.933238 3.532184 3.599964 2.867458 3.788241 2.386874 3.222689 2.319940 0.000000 5.524715 5.076533 6.276263 6.937607 6.857350 2.516237 2.516407 3.296896 1.025780 4.583282 4.977565 4.564495 5.488690 5.292406 6.684064 3.730744 2.053154 3.327119 2.093986 5.573033 4.424935 5.369302 5.265295 4.615500 7.408109 7.145719 6.798787 7.330524 0.000000 5.629000 2.459755 5.436057 4.640329 0.991723 4.953514 7.758923 4.616806 6.046916 7.130869 4.717497 3.900046 4.080327 2.602688 2.005072 5.284356 5.049078 6.277096 6.701972 6.954024 5.574327 4.317248 4.766056 2.860283 2.425260 2.879671 6.086571 4.478588 6.586090 0.000000 2.567706 6.341392 7.159530 9.128117 8.594072 7.130413 5.155314 4.933062 5.692125 2.141774 6.971762 5.690048 8.184975 7.771494 8.680752 3.562770 5.912739 3.298402 4.631448 1.089137 7.127225 5.148526 8.857325 7.949880 8.671651 9.716700 8.085342 8.730580 6.620513 7.703760 0.000000 0.5189711 0.1985023 0.1831810 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9406 LenP2D= 30342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.70D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1399.55958194324 -1398.35670253439 1.202879408852 -1399.31411624913 -0.957413714743 -1399.93185365812 -0.617737408991 -1399.96330852141 -0.031454863288 -1400.00331942096 -0.040010899549 -1400.00774676749 -0.004427346536 -1400.00824828977 -0.000501522278 -1400.00837588184 -0.000127592066 -1400.00839197586 -0.000016094019 -1400.00849221151 -0.000100235651 -1400.00849257581 -0.000000364309 -1400.00849298937 -0.000000413551 -1400.00849331034 -0.000000320971 -1400.00849337233 -0.000000061990 -1400.00849337457 -0.000000002241 -1400.00849337494 -0.000000000371 -1400.00849337500 -0.000000000062 -1400.00849337500 0.000000000001 -1400.00849338 19 1.395640802737e+03 -6.898399395786e+03 2.299851965546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.25117484e-01 -1.57260396e+00 -3.18828943e-02 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 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022246495 -0.034505634 -0.014401918 0.002692507 -0.007147268 -0.017697484 0.002810818 -0.028702271 0.002331767 0.028518227 -0.014597279 0.000751270 0.007084280 0.023397405 -0.016036726 0.051719586 0.021224884 0.031649278 -0.068553690 0.043807641 0.001196461 -0.015975410 0.000731520 0.001915880 0.005895640 -0.016014622 -0.008708667 -0.007603123 0.016405368 0.007821450 -0.014790295 0.001543529 0.005499033 -0.010507628 0.008149411 0.007160938 -0.006535688 0.021662487 0.007702267 0.003785645 0.007054061 0.002671371 0.013165719 0.002970728 0.012005875 -0.001888118 0.012429425 0.009677014 -0.040428813 -0.019181899 -0.025014353 -0.016329613 0.005256737 -0.003580360 0.064843165 -0.030160212 0.006863905 -0.003190031 -0.000527952 -0.001768811 0.001651191 0.003445771 -0.007178417 -0.004781366 0.008314814 0.011373056 -0.006586096 -0.003244820 -0.008263617 0.010189355 -0.004622400 0.000886725 -0.001545668 -0.005948287 0.004723825 -0.007218331 -0.004327800 -0.000490117 -0.000612511 0.000068628 -0.000346965 -0.000845891 0.000348177 0.000224174 -0.000380745 -0.006977576 -0.004756900 -0.004798107 0.000932890 -0.003981505 -0.002031503 -0.001785457 -0.002228450 0.068553690 0.017148043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1400.03531676886 -1400.03543502293 -0.000118254070 -1400.03543121582 0.000003807109 -1400.03543737889 -0.000006163063 -1400.03543381693 0.000003561958 -1400.03543253091 0.000001286016 -1400.03543451073 -0.000001979824 -1400.03543459955 -0.000000088812 -1400.03543471719 -0.000000117647 -1400.03543472157 -0.000000004382 -1400.03543472168 -0.000000000109 -1400.03543472171 -0.000000000027 -1400.03543472174 -0.000000000030 -1400.03543472 13 1.394732193834e+03 -6.859106803455e+03 2.280599419486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -88.165085 -18.802879 -18.800058 -18.788937 -18.783715 -18.769736 -18.762666 -14.107480 -14.079082 -14.051085 -10.081309 -10.044971 -10.033158 -10.028830 -9.995663 -9.992964 -9.981501 -9.981084 -9.969073 -9.955188 -7.766093 -5.788124 -5.783386 -5.777515 -1.024283 -0.993501 -0.982830 -0.969885 -0.949053 -0.941854 -0.930258 -0.917372 -0.880234 -0.772698 -0.744451 -0.726828 -0.719474 -0.656225 -0.638564 -0.627500 -0.600747 -0.574609 -0.556644 -0.543905 -0.526009 -0.506121 -0.501535 -0.478789 -0.467675 -0.456902 -0.451072 -0.437717 -0.432046 -0.426841 -0.417565 -0.409372 -0.403719 -0.396318 -0.390578 -0.384021 -0.372589 -0.369879 -0.364966 -0.338547 -0.335376 -0.312563 -0.302396 -0.287246 -0.283784 -0.274930 -0.271813 -0.264965 -0.261775 -0.261147 -0.247654 -0.237543 -0.235127 -0.222619 -0.103111 -0.086764 -0.062830 -0.054953 -0.015738 -0.009638 0.022098 0.040876 0.045934 0.049072 0.060374 0.064648 0.070500 0.087258 0.090926 0.096416 0.108557 0.117182 0.123356 0.131264 0.135962 0.142690 0.147612 0.157297 0.164049 0.171978 0.179206 0.185231 0.193004 0.202061 0.222159 0.223671 0.227113 0.251717 0.255768 0.257287 0.264148 0.271047 0.277314 0.285922 0.292513 0.297833 0.309676 0.313461 0.325007 0.337263 0.338265 0.347562 0.355125 0.362351 0.365891 0.373351 0.378295 0.385214 0.410048 0.415638 0.424861 0.432305 0.442871 0.446700 0.464491 0.465155 0.495640 0.498374 0.506066 0.509362 0.524705 0.542093 0.557719 0.570057 0.585743 0.597220 0.608881 0.614250 0.630703 0.641169 0.650491 0.666643 0.680466 0.700456 0.710324 0.729368 0.736504 0.746226 0.769716 0.775336 0.781497 0.793150 0.811911 0.822587 0.845518 0.848509 0.854207 0.870142 0.872899 0.894479 0.905991 0.926025 0.934522 0.943995 0.958893 0.979343 1.008850 1.013455 1.023441 1.030144 1.046141 1.067580 1.073184 1.106645 1.112569 1.132473 1.143675 1.164151 1.179327 1.232614 1.245898 1.287267 1.374057 1.398989 1.427200 1.527886 1.598379 1.665051 1.687754 1.696296 1.777090 1.823198 5.052849 5.089598 5.195381 7.391960 22.279464 22.369067 22.397064 22.434383 22.501464 22.526225 22.546125 22.601293 22.637473 22.655475 31.420790 31.467914 31.495209 41.452047 41.482716 41.506532 41.524665 41.536028 41.547362 191.649717 121.095910 29.116970 29.118035 29.117948 29.116900 29.117067 29.118880 22.044360 22.043585 22.045763 15.958298 15.956881 15.958927 15.954183 15.954250 15.958629 15.952746 15.958800 15.957376 15.958525 18.392773 17.454792 17.460543 17.471121 2.211589 2.311403 2.544910 2.516830 2.614788 2.121981 2.509650 2.144459 2.223561 2.220171 1.864451 1.826613 1.829804 1.745002 1.838042 1.824273 1.738286 1.629020 1.592500 1.837594 1.515443 1.632488 1.534081 1.337786 1.412957 1.705581 1.782686 1.673329 1.589676 1.553074 1.612053 2.124464 1.482383 2.194943 1.771278 1.551530 1.801584 1.878105 1.665193 2.136876 1.726321 2.058381 2.194414 2.076534 1.943535 2.385663 2.188314 2.234058 2.146122 2.188000 2.202248 2.463970 1.911504 2.263335 1.952624 2.125745 2.123024 2.158018 2.041384 2.449300 1.941463 1.742338 2.198970 1.738256 1.776520 1.899374 1.766611 2.255528 1.852679 2.201459 1.761286 1.896441 1.819849 2.172234 1.605219 2.089379 1.907847 1.795597 1.733841 1.599161 1.693246 1.603457 1.832402 1.740865 1.868049 1.541524 1.614694 1.440479 1.810384 2.322366 1.648237 2.318402 1.640164 1.980090 1.830684 1.812162 2.259693 2.175024 1.988237 1.769573 1.758487 2.165488 1.638690 2.114665 1.984907 2.098418 2.386357 2.460049 2.317803 2.448151 1.528518 2.057854 1.979068 3.025530 2.321270 1.910652 2.733025 2.346316 3.130485 2.608242 2.044292 2.533215 2.263311 2.200931 2.353741 2.189780 2.381875 2.523708 2.357102 2.485846 2.513744 2.509697 2.479548 2.379285 2.474299 2.499243 2.738891 2.552415 2.695794 2.803980 2.642023 2.942481 2.849550 2.691307 2.752157 2.925683 2.788312 2.858036 2.737561 2.788416 2.855183 2.754343 2.925052 2.808976 2.872430 2.880054 3.007390 2.892939 2.827585 2.791169 2.870514 2.920157 2.964056 2.950379 2.800613 2.867402 2.907329 2.743728 2.963881 3.124103 3.055188 3.282605 3.649945 3.842246 3.954245 3.881021 4.746474 4.680316 5.156444 5.155995 5.072863 5.134443 13.834030 13.884183 13.863764 29.780457 57.407414 57.397531 57.416017 57.400190 57.411649 57.397411 57.395905 57.387748 57.376857 57.396044 80.075222 80.072221 80.069978 105.853256 105.850936 105.845560 105.844605 105.842617 105.840737 495.278810 1.394732193834D+03 PT4505.700S 2018-03-30T04:13:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H 0.341528 -0.232029 -0.457808 -0.427945 -0.422841 -0.232558 -0.167272 -0.151846 -0.446346 0.058771 -0.180708 -0.136931 -0.195070 -0.059624 -0.398047 -0.240788 0.231662 0.097844 0.170766 -0.451980 0.284054 0.273844 0.282688 0.282364 0.209022 0.252542 0.365740 0.353933 0.367609 0.344392 0.285035 0.00000 -18.76974 -18.76267 -14.10748 -14.07908 -14.05109 -10.08131 -10.04497 -10.03316 -10.02883 -9.99566 -9.99296 -9.98150 -9.98108 -9.96907 -9.95519 -7.76609 -5.78812 -5.78339 -5.77752 -1.02428 -0.99350 -0.98283 -0.96988 -0.94905 -0.94185 -0.93026 -0.91737 -0.88023 -0.77270 -0.74445 -0.72683 -0.71947 -0.65622 -0.63856 -0.62750 -0.60075 -0.57461 -0.55664 -0.54391 -0.52601 -0.50612 -0.50154 -0.47879 -0.46768 -0.45690 -0.45107 -0.43772 -0.43205 -0.42684 -0.41757 -0.40937 -0.40372 -0.39632 -0.39058 -0.38402 -0.37259 -0.36988 -0.36497 -0.33855 -0.33538 -0.31256 -0.30240 -0.28725 -0.28378 -0.27493 -0.27181 -0.26496 -0.26178 -0.26115 -0.24765 -0.23754 -0.23513 -0.22262 -0.10311 -0.08676 -0.06283 -0.05495 -0.01574 -0.00964 0.02210 0.04088 0.04593 0.04907 0.06037 0.06465 0.07050 0.08726 0.09093 0.09642 0.10856 0.11718 0.12336 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22725 0.97899 1.00622 1.10311 0.83852 1.79597 1.79836 1.79976 0.21027 0.21048 0.21042 0.67745 0.70320 0.71847 0.49712 0.55441 0.62728 1.13241 0.85932 0.94550 0.92040 1.06580 1.21304 1.12717 0.27573 0.36226 0.36392 1.13236 0.85944 0.94534 0.91973 1.25015 1.00988 1.17617 0.45943 0.31261 0.39324 1.13236 0.85943 0.94667 0.91831 1.12860 1.09375 1.21315 0.40648 0.32019 0.41894 1.13236 0.85948 0.94798 0.90680 1.15271 1.20131 1.08031 0.36848 0.45113 0.33349 1.13249 0.85919 0.96895 0.87234 1.09819 1.19745 1.09223 0.28241 0.40015 0.36316 1.13255 0.85911 0.97978 0.85937 1.11394 1.12328 1.12944 0.28722 0.33016 0.38602 1.15919 0.83098 0.82463 0.71552 0.98024 1.02859 1.08012 0.08523 0.18654 0.25910 1.15920 0.83105 0.83097 0.74120 0.97562 1.04692 1.09215 0.05728 0.30560 0.37176 1.15981 0.83025 0.89742 0.73692 1.09522 0.93699 0.88053 0.24896 0.03183 0.11510 1.17446 0.81402 0.74545 0.59117 0.89552 0.71606 0.93041 0.10155 0.01601 0.20300 1.17449 0.81392 0.75264 0.58499 0.77004 0.88596 0.86727 0.01673 0.12010 0.10093 1.17446 0.81403 0.74678 0.53625 0.76348 0.84061 0.94015 0.05914 0.10460 0.19024 1.17449 0.81392 0.75192 0.56166 0.78994 0.91963 0.83111 0.03241 0.14440 0.04273 1.17439 0.81418 0.74375 0.61365 0.91846 0.89661 0.77914 0.13769 0.17112 0.10019 1.17436 0.81400 0.74570 0.61009 0.89055 0.85670 0.83094 0.03968 0.11638 0.16632 1.17443 0.81433 0.79199 0.13587 0.86605 0.82578 0.81615 0.03028 0.17142 0.13980 1.17423 0.81408 0.75367 0.36186 0.84596 0.90033 0.88743 0.04787 -0.03773 0.10286 1.17452 0.81402 0.79252 0.21078 0.82224 0.86489 0.80868 0.06602 0.13980 0.16073 1.17455 0.81404 0.78224 0.60490 0.81263 0.86437 0.87226 0.15299 0.14163 0.20395 0.51491 0.20308 0.51051 0.22843 0.51676 0.19991 0.51209 0.20342 0.51324 0.30133 0.51256 0.24926 0.47997 0.15607 0.48179 0.17041 0.47988 0.14757 0.48471 0.16265 0.50375 0.21606 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 S O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H 0.301617 -0.265554 -0.458350 -0.437888 -0.434065 -0.266568 -0.200884 -0.150132 -0.411754 0.066981 -0.187649 -0.087078 -0.169739 -0.062219 -0.349181 -0.244741 0.233901 0.149438 0.145785 -0.423560 0.282014 0.261062 0.283332 0.284491 0.185426 0.238179 0.363955 0.347794 0.372550 0.352639 0.280197 0.00000 4.76551802e-01 -1.75301458e+00 2.81492687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2113 -4.4557 0.7155 4.6725 -151.6810 -122.9559 -118.4517 4.4994 9.6148 5.6540 -20.6514 8.0736 12.5778 4.4994 9.6148 5.6540 66.6364 44.1058 20.9317 5.9410 -81.5008 -0.5954 -32.5518 -6.9325 12.3145 -5.8317 -6202.7691 -1391.4918 -1139.9655 315.8905 -78.3565 82.2811 -90.3876 -144.1125 -104.2830 -1145.3597 -1138.9000 -383.4984 100.0563 23.7773 14.2566 0 -1400.0354347 4.297E-9 8.661E-5 -15.3538376,6.002522,9.3513157,3.3452217,7.1483655,4.2036028 C01 [X(C10H11N3O6S1)] 0.4765518 -1.7530146 0.2814927 @ 0.000107238 0.000129126 -0.000014353 0.000040365 -0.000036559 0.000009843 0.000002212 -0.000003723 -0.000007714 0.000115966 -0.000003055 -0.000032306 -0.000042846 0.000077841 0.000094762 -0.000200085 -0.000096036 0.000026461 0.000050906 -0.000051115 -0.000019544 -0.000142562 0.000013726 0.000149989 -0.000176347 -0.000034885 -0.000020210 0.000098503 0.000072883 -0.000094249 0.000057676 -0.000035185 0.000081672 0.000147603 0.000009283 -0.000066883 -0.000104394 0.000034295 0.000026523 -0.000182242 0.000093045 -0.000011444 0.000081019 -0.000086377 -0.000187535 -0.000024633 -0.000190362 -0.000053874 0.000383955 0.000143480 -0.000132390 0.000004633 0.000026461 0.000025343 -0.000052423 0.000095765 0.000056364 -0.000199879 -0.000090390 0.000099691 -0.000015093 0.000015263 -0.000020842 -0.000026607 0.000038321 0.000025051 -0.000017485 -0.000034253 -0.000011417 0.000049059 -0.000035581 0.000036087 0.000021600 -0.000008536 0.000057176 0.000004027 -0.000005739 -0.000069909 -0.000039286 0.000032521 -0.000030306 -0.000063944 0.000000387 0.000045815 0.000057665 -0.000002969 0.000025547 0.000044272 -0.000047904 0.000018419 0.000021127 -0.000019729 -0.000005770 290.18849999999986 AuxInfo=1/0/N:15,20,14,18,13,11,19,12,16,17,10,9,8,5,4,3,7,6,2,1/CRV:2.3,4.3,7.3,9.3,10.3,11.2,17.1,18.1/rA:31SOOOOO1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s3;s2s8s11;s4s11;s2s13;s5s14;s1s8;s6s8s9;s10s16;s7s9s18;s1s10;s11;s12;s13;s14;s15;s15;s3;s4;s9;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000284241 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H11N3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.18849999999986 0 1 AuxInfo=1/0/N:15,20,14,18,13,11,19,12,16,17,10,9,8,5,4,3,7,6,2,1/CRV:2.3,4.3,7.3,9.3,10.3,11.2,17.1,18.1/rA:31SOOOOO1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s3;s2s8s11;s4s11;s2s13;s5s14;s1s8;s6s8s9;s10s16;s7s9s18;s1s10;s11;s12;s13;s14;s15;s15;s3;s4;s9;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31128.inp" -scrdir="/scratch/" chk=000284241-Freq.chk nprocshared=4 mem=3GB #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 000284241 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000377 0.000110 0.072597 0.023774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.401986e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1783.7398171885 230 536 230 78 78 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 31 31 31 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 0 290.18849999999986 AuxInfo=1/0/N:15,20,14,18,13,11,19,12,16,17,10,9,8,5,4,3,7,6,2,1/CRV:2.3,4.3,7.3,9.3,10.3,11.2,17.1,18.1/rA:31SOOOOO1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s3;s2s8s11;s4s11;s2s13;s5s14;s1s8;s6s8s9;s10s16;s7s9s18;s1s10;s11;s12;s13;s14;s15;s15;s3;s4;s9;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.935220 0.000000 4.694782 3.259825 0.000000 6.574732 3.392337 2.638559 0.000000 6.437189 2.883582 5.595479 4.321886 0.000000 5.187244 3.213166 4.260968 4.451538 5.032033 0.000000 5.101131 6.305748 7.533363 8.755524 8.290626 4.667945 0.000000 2.838858 2.443394 3.567899 4.826030 5.111022 2.350818 4.176779 0.000000 4.499291 4.378482 5.598856 6.509109 6.427806 2.334546 2.336678 2.383945 0.000000 2.690891 5.604163 6.667992 8.412252 7.910129 5.528741 3.029299 3.688156 3.731156 0.000000 4.521235 2.420243 1.469879 2.507467 4.837745 2.815065 6.496311 2.567783 4.380526 6.091535 0.000000 3.214767 1.449028 2.387265 3.539188 4.312912 2.829014 5.674057 1.499333 3.764767 4.887091 1.547878 0.000000 5.702548 2.439035 2.519004 1.464820 3.890392 3.004054 7.348731 3.564891 5.076812 7.234780 1.581452 2.496964 0.000000 5.371345 1.509547 3.516070 2.539155 2.464579 3.016525 7.012744 3.362871 4.840984 6.834111 2.491893 2.419370 1.550474 0.000000 6.296431 2.428196 4.434265 2.867799 1.465045 4.490579 8.328719 4.719414 6.245650 7.965220 3.766503 3.651853 2.623202 1.528748 0.000000 1.801562 3.368358 4.449962 6.040014 5.955999 3.592762 3.682606 1.391035 2.705254 2.373757 3.759169 2.521469 4.873996 4.560147 5.768754 0.000000 4.138807 3.152314 4.340202 5.119394 5.364579 1.262898 3.663736 1.424141 1.396599 4.266431 3.042042 2.518492 3.692895 3.532847 4.993896 2.429699 0.000000 2.653279 4.589176 5.737783 7.287754 6.954826 4.136580 2.450190 2.468120 2.398044 1.399057 4.957831 3.836626 6.026919 5.669974 6.909272 1.405554 2.874079 0.000000 4.060738 5.100332 6.323275 7.576236 7.244733 3.697507 1.254589 2.926586 1.437131 2.528891 5.299003 4.424218 6.192615 5.869868 7.201551 2.492768 2.562957 1.466103 0.000000 1.863203 5.455942 6.364385 8.255044 7.799942 6.048724 4.304845 3.886093 4.625395 1.306990 6.037773 4.757744 7.234808 6.836217 7.834842 2.501666 4.825707 2.246599 3.638359 0.000000 4.860582 3.267268 2.127808 3.228103 5.668554 2.443524 6.054159 2.635860 3.942248 6.021163 1.101689 2.223708 2.228366 3.237939 4.636171 3.829794 2.734966 4.818594 4.939092 6.148905 0.000000 2.587510 2.069759 2.306286 4.001807 4.852928 3.876289 6.100716 2.092593 4.472994 4.751805 2.166950 1.103163 3.278203 3.260804 4.234692 2.557846 3.388100 3.960135 4.853728 4.341583 2.884319 0.000000 6.463479 3.292110 3.279160 2.039811 4.446883 2.771780 7.382551 4.020944 5.051891 7.694574 2.225329 3.273713 1.097524 2.190365 3.247897 5.400332 3.758453 6.397389 6.317827 7.855826 2.371102 4.170483 0.000000 5.717749 2.119260 4.329963 3.376131 2.662788 2.478808 6.506378 3.399200 4.325887 6.760768 3.069516 2.921675 2.192489 1.103442 2.169804 4.619230 3.154565 5.516275 5.462290 6.960559 3.518642 3.916408 2.346987 0.000000 6.228825 2.664065 4.125247 2.686211 2.130206 5.177460 8.908014 5.040685 6.865636 8.204587 3.834161 3.757548 2.882657 2.179103 1.109512 5.992609 5.565223 7.248363 7.725305 7.903938 4.838262 4.074113 3.715906 3.092036 0.000000 7.321597 3.403297 5.009368 2.921096 2.059512 4.874088 9.003754 5.525266 6.838863 8.895522 4.323471 4.501253 2.904114 2.169385 1.101411 6.674582 5.594107 7.769080 7.918698 8.839430 5.076603 5.165953 3.223844 2.538932 1.796696 0.000000 5.657530 4.036043 0.992339 2.456893 6.110694 4.688183 8.223174 4.382947 6.222115 7.545273 2.015012 3.264039 2.695786 3.980847 4.815089 5.340737 4.960864 6.574953 7.046717 7.288521 2.405022 3.294862 3.244014 4.769049 4.493737 5.201077 0.000000 6.163482 3.239610 2.335903 0.993751 4.300469 4.927042 8.929034 4.830755 6.780060 8.240918 2.616404 3.397980 2.012087 2.774371 2.918936 5.899869 5.388084 7.230442 7.707107 7.933238 3.532184 3.599964 2.867458 3.788240 2.386874 3.222689 2.319940 0.000000 5.524715 5.076534 6.276263 6.937607 6.857350 2.516237 2.516407 3.296896 1.025780 4.583282 4.977565 4.564495 5.488690 5.292406 6.684065 3.730745 2.053154 3.327119 2.093987 5.573033 4.424935 5.369303 5.265295 4.615500 7.408109 7.145718 6.798787 7.330523 0.000000 5.629000 2.459755 5.436056 4.640328 0.991723 4.953514 7.758923 4.616806 6.046916 7.130869 4.717497 3.900045 4.080327 2.602689 2.005072 5.284356 5.049078 6.277096 6.701972 6.954024 5.574327 4.317248 4.766056 2.860282 2.425260 2.879671 6.086571 4.478588 6.586090 0.000000 2.567706 6.341392 7.159530 9.128117 8.594072 7.130413 5.155315 4.933063 5.692125 2.141774 6.971763 5.690048 8.184975 7.771494 8.680752 3.562770 5.912739 3.298403 4.631449 1.089137 7.127225 5.148526 8.857325 7.949879 8.671651 9.716700 8.085342 8.730579 6.620514 7.703760 0.000000 C10H11N3O6S 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 0 290.18849999999986 AuxInfo=1/0/N:15,20,14,18,13,11,19,12,16,17,10,9,8,5,4,3,7,6,2,1/CRV:2.3,4.3,7.3,9.3,10.3,11.2,17.1,18.1/rA:31SOOOOO1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s3;s2s8s11;s4s11;s2s13;s5s14;s1s8;s6s8s9;s10s16;s7s9s18;s1s10;s11;s12;s13;s14;s15;s15;s3;s4;s9;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5189711 0.1985023 0.1831810 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= 10731 NPrTT= 55067 LenC2= 9406 LenP2D= 30342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.70D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1399.58109777046 -1398.19926213589 1.381835634563 -1399.28290376267 -1.083641626781 -1399.94971776216 -0.666813999484 -1399.96722431157 -0.017506549414 -1400.02677841018 -0.059554098604 -1400.03442592116 -0.007647510981 -1400.03528114717 -0.000855226010 -1400.03542950692 -0.000148359751 -1400.03545749038 -0.000027983464 -1400.03549653409 -0.000039043705 -1400.03549504782 0.000001486269 -1400.03549732628 -0.000002278462 -1400.03549747618 -0.000000149895 -1400.03549753746 -0.000000061285 -1400.03549755062 -0.000000013162 -1400.03549755089 -0.000000000267 -1400.03549755104 -0.000000000146 -1400.03549755100 0.000000000033 -1400.03549755 19 1.394731938595e+03 -6.859106197124e+03 2.280598943790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035381. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.24D-14 1.04D-09 XBig12= 4.41D+02 1.22D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.24D-14 1.04D-09 XBig12= 3.12D+02 2.87D+00. 93 vectors produced by pass 2 Test12= 1.24D-14 1.04D-09 XBig12= 1.28D+00 1.09D-01. 93 vectors produced by pass 3 Test12= 1.24D-14 1.04D-09 XBig12= 1.64D-03 4.08D-03. 81 vectors produced by pass 4 Test12= 1.24D-14 1.04D-09 XBig12= 4.68D-07 6.18D-05. 18 vectors produced by pass 5 Test12= 1.24D-14 1.04D-09 XBig12= 5.95D-11 7.69D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.04D-09 XBig12= 1.26D-14 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.785 -5.075 171.317 12.647 -3.904 104.338 419.185 7.861 371.543 38.849 -11.106 164.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2388.500S 2018-03-30T04:23:10.000+02:00 -88.16510 -18.80290 -18.80008 -18.78894 -18.78371 -18.76974 -18.76267 -14.10747 -14.07908 -14.05108 -10.08131 -10.04497 -10.03315 -10.02883 -9.99566 -9.99297 -9.98150 -9.98110 -9.96909 -9.95520 -7.76610 -5.78813 -5.78340 -5.77753 -1.02428 -0.99351 -0.98283 -0.96989 -0.94906 -0.94185 -0.93026 -0.91737 -0.88023 -0.77270 -0.74445 -0.72684 -0.71948 -0.65623 -0.63856 -0.62750 -0.60075 -0.57461 -0.55665 -0.54391 -0.52601 -0.50613 -0.50154 -0.47880 -0.46768 -0.45690 -0.45107 -0.43772 -0.43205 -0.42684 -0.41757 -0.40937 -0.40372 -0.39632 -0.39058 -0.38402 -0.37259 -0.36988 -0.36497 -0.33855 -0.33537 -0.31257 -0.30240 -0.28725 -0.28379 -0.27493 -0.27181 -0.26497 -0.26178 -0.26115 -0.24766 -0.23754 -0.23513 -0.22262 -0.10311 -0.08677 -0.06283 -0.05496 -0.01576 -0.00965 0.02208 0.04087 0.04592 0.04906 0.06036 0.06462 0.07047 0.08724 0.09088 0.09641 0.10854 0.11718 0.12336 0.13128 0.13596 0.14268 0.14761 0.15729 0.16403 0.17197 0.17923 0.18518 0.19300 0.20202 0.22220 0.22362 0.22708 0.25167 0.25582 0.25729 0.26411 0.27096 0.27728 0.28588 0.29252 0.29780 0.30970 0.31347 0.32497 0.33723 0.33823 0.34751 0.35512 0.36233 0.36586 0.37333 0.37825 0.38521 0.41004 0.41563 0.42481 0.43226 0.44288 0.44669 0.46450 0.46512 0.49564 0.49837 0.50605 0.50932 0.52477 0.54211 0.55769 0.57002 0.58573 0.59715 0.60887 0.61425 0.63070 0.64112 0.65045 0.66664 0.68045 0.70047 0.71032 0.72936 0.73650 0.74622 0.76972 0.77533 0.78148 0.79316 0.81192 0.82257 0.84550 0.84849 0.85418 0.87012 0.87287 0.89446 0.90599 0.92603 0.93452 0.94401 0.95888 0.97931 1.00885 1.01344 1.02343 1.03013 1.04612 1.06757 1.07317 1.10664 1.11256 1.13247 1.14363 1.16413 1.17934 1.23264 1.24590 1.28725 1.37406 1.39899 1.42725 1.52785 1.59837 1.66505 1.68774 1.69630 1.77707 1.82317 5.05286 5.08959 5.19536 7.39195 22.27947 22.36907 22.39706 22.43439 22.50146 22.52623 22.54612 22.60128 22.63746 22.65548 31.42080 31.46792 31.49521 41.45203 41.48271 41.50652 41.52466 41.53603 41.54735 191.64971 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 S O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H 0.301752 -0.265500 -0.458200 -0.437807 -0.434067 -0.266567 -0.200878 -0.150035 -0.411604 0.067002 -0.187729 -0.087257 -0.170036 -0.062199 -0.349181 -0.244822 0.233607 0.149428 0.145740 -0.423611 0.282072 0.261173 0.283441 0.284471 0.185466 0.238200 0.363967 0.347796 0.372530 0.352645 0.280206 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 19 20 S O O O O O O N N N C C C C C C C C C C 0.301752 -0.265500 -0.094233 -0.090011 -0.081421 -0.266567 -0.200878 -0.150035 -0.039074 0.067002 0.094343 0.173917 0.113405 0.222272 0.074484 -0.244822 0.233607 0.149428 0.145740 -0.143405 0.00000 -6.09103550e-01 -1.33946947e+00 -1.10153553e+00 2.17785172e+02 -5.07502472e+00 1.71316770e+02 1.26472879e+01 -3.90378843e+00 1.04337837e+02 -11.4412 -6.7572 -0.0020 -0.0015 0.0013 7.5735 25.6610 29.3035 39.5055 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1371 29.2866 39.3740 55.1938 85.6253 99.1637 120.5264 141.0068 145.8416 175.3295 179.5653 199.9735 249.3907 294.8821 299.7290 308.7841 329.4522 348.3593 394.4075 415.6987 429.9866 435.6176 457.7650 493.3089 521.7692 547.8342 558.6769 575.2852 593.9431 598.4391 658.6329 697.5739 704.7757 715.9688 719.7015 749.0674 757.1135 761.7355 783.6634 805.2088 831.3809 870.5200 896.6686 931.9516 961.8581 971.6898 998.7669 1020.0462 1046.8920 1058.3715 1110.3330 1114.1635 1126.4200 1190.3911 1191.9396 1206.0365 1207.0307 1240.9982 1255.5697 1264.0245 1276.7468 1284.9363 1290.2955 1309.5959 1339.9998 1353.0922 1367.9021 1379.8265 1385.8123 1390.4795 1428.5997 1450.4321 1479.1306 1493.8685 1635.4369 1667.4338 2974.8405 3054.5482 3060.8332 3064.4807 3098.5645 3120.5518 3232.6004 3519.7722 3519.9069 3548.7545 3554.6525 4.9459 4.2007 6.2805 2.5887 3.2317 2.9694 10.6636 4.6086 8.4582 7.5141 4.3948 8.0967 5.3105 5.6699 8.8009 5.5330 5.7729 15.2700 5.0243 2.8560 1.5601 13.2081 6.1483 4.4681 7.2098 9.0180 1.1549 7.8524 5.6876 5.9222 6.5315 3.2396 6.8925 4.1529 2.7704 4.7277 1.6216 3.9715 2.7580 3.7406 4.4424 5.8947 6.4797 4.0003 3.4960 3.6256 3.2834 3.5643 4.2130 4.1616 4.9496 1.9707 4.8309 1.3108 1.1779 1.3186 1.3280 1.3424 1.8717 2.9493 1.2416 3.5101 1.4468 1.3329 1.1864 1.3848 1.6145 1.1804 1.3185 1.7705 3.2009 1.0888 10.3356 10.5917 7.8713 7.3377 1.0686 1.0851 1.0865 1.0871 1.0953 1.0885 1.0979 1.0706 1.0714 1.0656 1.0659 0.0018 0.0021 0.0057 0.0046 0.0140 0.0172 0.0913 0.0540 0.1060 0.1361 0.0835 0.1908 0.1946 0.2905 0.4658 0.3108 0.3692 1.0918 0.4605 0.2908 0.1699 1.4767 0.7591 0.6406 1.1565 1.5946 0.2124 1.5312 1.1821 1.2496 1.6694 0.9288 2.0171 1.2543 0.8455 1.5629 0.5477 1.3577 0.9980 1.4289 1.8091 2.6319 3.0695 2.0471 1.9056 2.0169 1.9297 2.1851 2.7205 2.7465 3.5952 1.4413 3.6114 1.0944 0.9860 1.1300 1.1399 1.2181 1.7385 2.7764 1.1925 3.4146 1.4191 1.3468 1.2551 1.4938 1.7799 1.3241 1.4919 2.0169 3.8490 1.3495 13.3229 13.9264 12.4041 12.0201 5.5717 5.9649 5.9974 6.0151 6.1960 6.2449 6.7594 7.8147 7.8212 7.9065 7.9350 24.0000 31.1016 6.9081 146.1179 52.3177 49.5586 5.7948 12.1862 2.9266 12.0080 1.3416 8.8291 16.0114 13.2709 0.9515 1.5292 2.0406 7.8063 3.6794 24.2660 188.9222 5.6638 4.8098 7.4941 4.4968 34.4227 0.9059 3.5740 0.6171 13.3424 42.7105 1.0765 11.8006 3.5826 4.8963 29.1537 93.9982 43.2832 49.4150 131.2660 13.2273 10.3964 34.4444 9.1842 170.9370 80.5948 70.4582 143.2773 31.1364 28.5836 33.6338 16.3807 47.0302 12.9157 23.4342 12.0090 37.8800 24.8967 52.3260 86.2935 1.9425 47.9161 13.6037 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