Gaussian 09 GINC-KIMIK2102 CBGUSER 000003522 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 349.10946099999984 0 1 AuxInfo=1/0/N:19,21,18,22,16,15,20,23,17,24,14,12,11,13,10,5,4,9,6,7,8,2,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,24.4/rA:38P4OOOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;;s3;s4s15;s2s10s16;s2s15;s5s18;s10s11;s10s12;s12s20;s9s13s22;s11s13s14;s15;s16;s17;s18;s19;s19;s4;s21;s11;s5;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18995.inp" -scrdir="/scratch/" chk=000003522.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003522 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 31 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 2 2 2 2 2 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 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 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 3 4 4 5 5 6 7 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 3 6 7 8 17 18 15 16 31 19 34 35 36 23 17 20 21 20 24 33 21 22 23 24 24 37 38 16 18 25 17 26 27 19 28 29 30 22 32 23 1.6202 1.6172 1.6171 1.5008 1.4408 1.438 1.4149 1.4169 0.9722 1.4182 0.9723 0.9809 0.9809 1.2249 1.4617 1.3531 1.377 1.3355 1.3936 1.0147 1.3223 1.3666 1.4004 1.3206 1.3719 1.0142 1.0141 1.5139 1.5204 1.0969 1.5245 1.0972 1.0963 1.5182 1.0976 1.0951 1.0944 1.3643 1.0818 1.4493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 6 6 7 17 1 16 19 1 1 17 17 20 20 20 24 21 23 24 24 37 3 3 3 16 16 18 4 4 4 15 15 17 2 2 2 10 10 16 2 2 2 15 15 19 5 5 5 18 18 29 10 10 11 10 10 12 12 12 20 9 9 13 11 11 13 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 7 8 7 8 8 18 15 31 34 35 36 20 21 21 24 33 33 22 24 37 38 38 16 18 25 18 25 25 15 17 26 17 26 26 10 16 27 16 27 27 15 19 28 19 28 28 18 29 30 29 30 30 11 22 22 12 32 32 20 23 23 13 22 22 13 14 14 103.7027 102.9857 114.9322 103.2946 115.3167 114.9828 108.3696 118.5676 107.4573 107.1253 118.9187 118.9286 128.1151 126.3923 105.4925 115.9097 123.5899 120.5001 104.2582 121.2427 121.1573 121.4536 117.389 111.0264 111.9806 109.2589 101.5519 110.9946 111.8767 111.8788 111.8128 108.263 101.776 110.9747 112.1011 109.2635 107.1506 107.4211 113.677 107.0743 112.0724 106.0781 109.4779 107.0811 113.3794 111.27 109.3124 108.8523 107.6128 108.8797 110.9327 111.1062 109.3677 129.5441 107.1242 123.3317 112.4865 122.3927 125.1199 110.6385 128.9336 120.4278 123.8268 121.5189 114.6543 124.4338 113.3939 122.1723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 7 8 3 7 8 3 6 8 18 18 18 17 17 17 1 1 1 31 31 31 34 34 34 20 20 20 21 21 21 17 17 21 21 17 17 20 20 24 24 33 33 20 20 33 33 22 22 21 21 24 24 23 23 37 37 38 38 3 3 3 18 18 18 25 25 25 3 3 3 16 16 16 25 25 25 4 4 4 15 15 15 26 26 26 2 2 2 15 15 15 28 28 28 10 10 11 11 12 12 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 3 3 3 6 6 6 7 7 7 17 17 17 18 18 18 15 15 15 16 16 16 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 24 24 24 24 21 21 22 22 23 23 24 24 24 24 24 24 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 15 15 15 35 35 35 36 36 36 10 16 27 15 19 28 16 18 25 15 17 26 18 29 30 2 16 27 2 16 27 11 22 11 22 12 32 12 32 10 22 10 22 13 14 13 14 10 32 20 23 9 22 11 14 11 13 11 13 4 17 26 4 17 26 4 17 26 2 19 28 2 19 28 2 19 28 2 10 27 2 10 27 2 10 27 5 29 30 5 29 30 5 29 30 12 23 12 23 9 13 9 13 173.2188 65.8131 -60.0023 175.1492 -77.6768 48.6126 -173.6618 78.623 -47.8791 129.9497 6.3735 -114.2243 18.1505 140.8329 -100.7647 59.9992 172.7368 -62.7453 -174.8092 -61.3805 62.5944 -179.9912 -59.6939 58.7495 146.5662 -93.8082 30.5188 -33.3925 86.233 -149.4399 0.088 -179.9477 -179.9465 0.0178 179.9302 -0.4156 -0.0361 179.618 179.9775 0.0184 0.1921 -179.767 -0.0142 179.9356 179.7783 -0.2719 0.0381 -179.6049 -0.0259 179.9617 -179.9493 -0.0056 0.0084 -179.9371 -179.9945 -0.0434 0.0732 -179.9758 -83.8622 156.6169 37.176 156.9383 37.4174 -82.0234 37.8737 -81.6472 158.912 -153.7035 86.1204 -37.5853 -35.1863 -155.3623 80.9319 83.247 -36.929 -160.6347 -147.6096 91.5718 -30.0129 -28.042 -148.8606 89.5546 90.5981 -30.2205 -151.8052 61.3033 -56.9217 -178.8086 179.5285 61.3034 -60.5834 -55.7022 -173.9273 64.1859 0.0047 -179.9841 179.9717 -0.017 -0.0317 -179.9768 179.9548 0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 12889 LenP2D= 40127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.11D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00216 0.00366 0.00446 0.00506 0.00647 0.00746 0.00909 0.01321 0.01450 0.01510 0.01656 0.01899 0.02070 0.02084 0.02176 0.02266 0.02308 0.02398 0.03070 0.03393 0.03703 0.04279 0.04531 0.04951 0.05421 0.05487 0.05673 0.05731 0.05845 0.05951 0.06237 0.06585 0.06750 0.07592 0.08175 0.08474 0.10929 0.11470 0.12759 0.13291 0.13496 0.14153 0.14676 0.15155 0.15764 0.15864 0.15913 0.16010 0.16081 0.16249 0.16492 0.17984 0.18396 0.19928 0.20572 0.20933 0.22188 0.23549 0.24081 0.24894 0.24940 0.24989 0.25139 0.25427 0.25977 0.27403 0.28149 0.30472 0.31221 0.32892 0.33961 0.34029 0.34043 0.34188 0.34321 0.34390 0.35030 0.35793 0.37458 0.37840 0.38074 0.40135 0.40819 0.42699 0.42962 0.44040 0.45176 0.45264 0.45600 0.45766 0.46314 0.46731 0.47403 0.49952 0.50457 0.50764 0.51250 0.51375 0.52634 0.53033 0.56295 0.57382 0.59917 0.60765 0.70802 0.91629 0.93367 RFO step: Lambda=-2.29411915D-08. 1 2 0.00066325 0.00000024 0.00000011 0.00000004 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 R34 R35 R36 R37 R38 R39 R40 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.23870 3.21015 3.20512 3.01700 2.76578 2.82284 2.81337 2.75056 1.91388 2.76754 1.86925 1.87380 1.87241 2.38118 2.78123 2.62610 2.68743 2.62038 2.66793 1.95690 2.52985 2.66904 2.72447 2.50203 2.61886 1.92177 1.92077 2.92507 2.91368 2.09334 2.94305 2.09919 2.09208 2.87137 2.09477 2.09728 2.09980 2.65237 2.05147 2.79306 1.81272 1.76457 1.99259 1.76585 2.03616 2.05283 1.89733 2.05909 1.88887 1.92064 2.03170 2.04080 2.17712 2.25867 1.84425 1.99672 2.10660 2.17332 1.84711 2.15058 2.02441 2.14838 2.09613 1.99101 1.87089 1.91981 1.78965 1.93149 1.95756 2.03611 1.89573 1.94041 1.78437 1.88254 1.91706 1.92652 1.87051 1.88605 1.95725 1.91156 1.91028 1.78849 1.91094 1.92236 2.01529 1.91734 1.90595 1.85379 1.95695 1.93926 1.90576 1.89348 1.91256 2.23529 1.87557 2.17233 1.95092 2.11539 2.21687 1.90685 2.28970 2.08660 2.11237 2.19038 1.98043 2.17886 2.01578 2.08850 -2.93208 1.52571 -0.69593 1.46941 -2.98935 -0.73960 3.02548 1.16293 -1.07611 2.01266 -0.12341 -2.18054 0.52223 2.66993 -1.51719 1.26558 -3.04923 -0.91656 1.00583 3.00941 -1.16247 -2.98811 -0.90775 1.23919 -3.09758 -1.01330 1.11108 0.14164 2.22593 -1.93288 0.06841 -3.07382 3.13171 -0.01052 3.07100 -0.07073 0.01269 -3.12903 -3.12545 0.01688 0.13348 -3.00738 -0.01830 3.13282 3.00080 -0.13125 -0.00930 3.13244 0.00238 3.13504 -3.10613 0.03929 -0.01134 3.12035 -3.14054 0.01006 -0.17987 2.97073 -1.57159 2.64650 0.62594 2.69512 0.63002 -1.39054 0.60432 -1.46078 2.80185 -2.81285 1.39453 -0.76984 -0.71117 -2.78697 1.33185 1.36139 -0.71441 -2.87878 -2.48562 1.68076 -0.44436 -0.32340 -2.44021 1.71787 1.67194 -0.44487 -2.56999 1.41450 -0.69909 -2.78263 -2.86189 1.30771 -0.77584 -0.69157 -2.80516 1.39448 0.00539 -3.12847 -3.13681 0.01252 -0.02524 3.11233 3.10666 -0.03896 0.00000 -0.00004 0.00001 0.00005 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00009 0.00002 0.00003 0.00001 -0.00006 0.00009 0.00006 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00014 0.00009 0.00006 0.00006 0.00013 -0.00020 0.00004 -0.00005 -0.00003 0.00001 0.00017 -0.00001 0.00012 -0.00011 0.00000 0.00000 -0.00004 0.00010 0.00000 0.00001 0.00000 0.00002 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-0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00023 -0.00021 -0.00020 -0.00061 -0.00054 -0.00056 0.00029 0.00029 0.00026 0.00005 0.00005 0.00008 -0.00005 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00007 0.00006 -0.00005 -0.00007 -0.00008 0.00029 0.00031 0.00027 0.00021 0.00023 0.00019 0.00006 -0.00007 0.00012 -0.00001 0.00012 0.00011 0.00005 0.00004 -0.00018 -0.00003 -0.00044 -0.00029 0.00004 -0.00004 0.00031 0.00023 -0.00007 -0.00006 0.00006 -0.00008 -0.00016 -0.00009 0.00003 0.00011 0.00011 0.00003 0.00016 0.00009 0.00003 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00006 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00006 0.00002 0.00004 -0.00006 -0.00011 -0.00010 -0.00003 -0.00008 -0.00007 -0.00004 -0.00009 -0.00007 -0.00004 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00009 -0.00016 -0.00003 0.00032 0.00025 0.00016 0.00009 0.00000 -0.00017 0.00004 0.00008 0.00004 -0.00004 0.00011 0.00008 0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00017 0.00000 0.00002 0.00019 -0.00023 0.00002 -0.00009 0.00004 0.00000 0.00029 -0.00005 0.00015 -0.00014 0.00000 0.00002 -0.00004 0.00011 0.00001 0.00000 0.00000 0.00002 0.00006 -0.00010 0.00003 -0.00004 -0.00001 0.00010 0.00002 0.00001 0.00007 -0.00005 0.00001 -0.00004 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00005 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00003 -0.00080 -0.00083 -0.00067 -0.00084 -0.00069 -0.00085 0.00004 0.00015 0.00004 0.00015 0.00018 0.00018 -0.00012 -0.00013 -0.00013 0.00023 0.00018 0.00020 0.00004 0.00010 0.00013 -0.00017 -0.00018 -0.00018 0.00071 0.00066 0.00073 0.00051 0.00046 0.00052 -0.00003 -0.00014 0.00013 0.00001 0.00017 0.00018 -0.00001 0.00000 0.00000 0.00013 -0.00077 -0.00063 -0.00004 -0.00018 0.00075 0.00061 0.00000 0.00000 0.00000 0.00005 -0.00008 0.00001 -0.00003 0.00012 -0.00004 -0.00018 0.00045 0.00032 0.00018 0.00009 0.00009 0.00020 0.00011 0.00010 0.00013 0.00004 0.00004 0.00011 0.00009 0.00013 0.00001 -0.00002 0.00002 0.00013 0.00010 0.00014 -0.00023 -0.00019 -0.00027 -0.00018 -0.00014 -0.00022 -0.00021 -0.00017 -0.00025 0.00007 0.00008 0.00008 0.00008 0.00010 0.00009 0.00005 0.00007 0.00007 -0.00001 -0.00005 -0.00012 -0.00016 0.00013 0.00003 0.00017 0.00008 3.23870 3.20998 3.20516 3.01708 2.76582 2.82280 2.81348 2.75064 1.91391 2.76753 1.86925 1.87376 1.87241 2.38118 2.78122 2.62610 2.68744 2.62038 2.66789 1.95692 2.52984 2.66902 2.72447 2.50205 2.61886 1.92177 1.92076 2.92502 2.91369 2.09333 2.94301 2.09918 2.09207 2.87139 2.09477 2.09728 2.09980 2.65237 2.05147 2.79306 1.81257 1.76474 1.99259 1.76587 2.03635 2.05260 1.89735 2.05899 1.88891 1.92064 2.03200 2.04075 2.17727 2.25853 1.84425 1.99674 2.10656 2.17342 1.84711 2.15058 2.02441 2.14840 2.09618 1.99091 1.87092 1.91977 1.78964 1.93159 1.95758 2.03612 1.89579 1.94036 1.78437 1.88250 1.91708 1.92651 1.87047 1.88602 1.95724 1.91161 1.91031 1.78849 1.91097 1.92237 2.01527 1.91734 1.90593 1.85379 1.95694 1.93927 1.90575 1.89349 1.91256 2.23530 1.87556 2.17233 1.95091 2.11538 2.21689 1.90686 2.28971 2.08659 2.11236 2.19038 1.98044 2.17885 2.01583 2.08847 -2.93288 1.52487 -0.69661 1.46857 -2.99004 -0.74045 3.02553 1.16309 -1.07607 2.01281 -0.12323 -2.18035 0.52211 2.66981 -1.51732 1.26581 -3.04905 -0.91635 1.00587 3.00951 -1.16234 -2.98827 -0.90793 1.23901 -3.09687 -1.01264 1.11181 0.14215 2.22638 -1.93235 0.06838 -3.07396 3.13183 -0.01051 3.07117 -0.07056 0.01268 -3.12904 -3.12545 0.01701 0.13271 -3.00801 -0.01834 3.13265 3.00155 -0.13064 -0.00929 3.13244 0.00238 3.13508 -3.10621 0.03930 -0.01137 3.12046 -3.14059 0.00988 -0.17942 2.97105 -1.57141 2.64659 0.62602 2.69531 0.63012 -1.39044 0.60445 -1.46073 2.80189 -2.81274 1.39462 -0.76971 -0.71116 -2.78699 1.33187 1.36152 -0.71431 -2.87864 -2.48585 1.68057 -0.44463 -0.32358 -2.44035 1.71764 1.67173 -0.44505 -2.57024 1.41457 -0.69901 -2.78255 -2.86181 1.30780 -0.77574 -0.69151 -2.80509 1.39455 0.00539 -3.12852 -3.13693 0.01236 -0.02511 3.11236 3.10683 -0.03889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.002524 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.597478e-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 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 3 4 4 5 5 6 7 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 3 6 7 8 17 18 15 16 31 19 34 35 36 23 17 20 21 20 24 33 21 22 23 24 24 37 38 16 18 25 17 26 27 19 28 29 30 22 32 23 1.7138 1.6987 1.6961 1.5965 1.4636 1.4938 1.4888 1.4555 1.0128 1.4645 0.9892 0.9916 0.9908 1.2601 1.4718 1.3897 1.4221 1.3866 1.4118 1.0355 1.3387 1.4124 1.4417 1.324 1.3858 1.017 1.0164 1.5479 1.5419 1.1077 1.5574 1.1108 1.1071 1.5195 1.1085 1.1098 1.1112 1.4036 1.0856 1.478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 6 6 7 17 1 16 19 1 1 17 17 20 20 20 24 21 23 24 24 37 3 3 3 16 16 18 4 4 4 15 15 17 2 2 2 10 10 16 2 2 2 15 15 19 5 5 5 18 18 29 10 10 11 10 10 12 12 12 20 9 9 13 11 11 13 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 7 8 7 8 8 18 15 31 34 35 36 20 21 21 24 33 33 22 24 37 38 38 16 18 25 18 25 25 15 17 26 17 26 26 10 16 27 16 27 27 15 19 28 19 28 28 18 29 30 29 30 30 11 22 22 12 32 32 20 23 23 13 22 22 13 14 14 103.8615 101.1022 114.1668 101.1756 116.6634 117.6183 108.7087 117.9771 108.2243 110.0443 116.408 116.9294 124.74 129.4123 105.6677 114.4036 120.6993 124.5218 105.8313 123.219 115.99 123.0932 120.0994 114.0764 107.1941 109.997 102.5395 110.6664 112.1598 116.6605 108.617 111.1775 102.2366 107.8614 109.8396 110.3814 107.1721 108.063 112.1421 109.5244 109.4509 102.4729 109.4887 110.1433 115.4674 109.8553 109.2027 106.2145 112.1248 111.1116 109.1921 108.4885 109.5814 128.0727 107.4622 124.4652 111.7795 121.2032 127.0173 109.2546 131.1901 119.5534 121.0299 125.4995 113.4701 124.8396 115.4958 119.6624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 7 8 3 7 8 3 6 8 18 18 18 17 17 17 1 1 1 31 31 31 34 34 34 20 20 20 21 21 21 17 17 21 21 17 17 20 20 24 24 33 33 20 20 33 33 22 22 21 21 24 24 23 23 37 37 38 38 3 3 3 18 18 18 25 25 25 3 3 3 16 16 16 25 25 25 4 4 4 15 15 15 26 26 26 2 2 2 15 15 15 28 28 28 10 10 11 11 12 12 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 3 3 3 6 6 6 7 7 7 17 17 17 18 18 18 15 15 15 16 16 16 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 24 24 24 24 21 21 22 22 23 23 24 24 24 24 24 24 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 15 15 15 35 35 35 36 36 36 10 16 27 15 19 28 16 18 25 15 17 26 18 29 30 2 16 27 2 16 27 11 22 11 22 12 32 12 32 10 22 10 22 13 14 13 14 10 32 20 23 9 22 11 14 11 13 11 13 4 17 26 4 17 26 4 17 26 2 19 28 2 19 28 2 19 28 2 10 27 2 10 27 2 10 27 5 29 30 5 29 30 5 29 30 12 23 12 23 9 13 9 -167.9958 87.4165 -39.8739 84.1911 -171.277 -42.376 173.3475 66.6312 -61.6564 115.317 -7.0708 -124.9355 29.9214 152.976 -86.9286 72.5122 -174.708 -52.5147 57.6298 172.4263 -66.6046 -171.2058 -52.01 71.0003 -177.4783 -58.0576 63.6604 8.1156 127.5363 -110.7458 3.9196 -176.1167 179.4336 -0.6028 175.9551 -4.0526 0.7272 -179.2805 -179.0751 0.967 7.648 -172.3099 -1.0488 179.4976 171.9333 -7.5203 -0.5327 179.4756 0.1363 179.6244 -177.9681 2.2511 -0.6496 178.7828 -179.9399 0.5762 -10.3059 170.2102 -90.0457 151.633 35.8635 154.4187 36.0974 -79.6721 34.625 -83.6963 160.5342 -161.1645 79.9009 -44.1084 -40.7469 -159.6815 76.3092 78.002 -40.9327 -164.942 -142.4155 96.3003 -25.4597 -18.5293 -139.8135 98.4265 95.7949 -25.4894 -147.2493 81.0451 -40.0548 -159.433 -163.9741 74.926 -44.4521 -39.6239 -160.7238 79.898 0.309 -179.2482 -179.7257 0.7171 -1.4462 178.3231 177.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 349.10946099999984 AuxInfo=1/0/N:19,21,18,22,16,15,20,23,17,24,14,12,11,13,10,5,4,9,6,7,8,2,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,24.4/rA:38P4OOOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;;s3;s4s15;s2s10s16;s2s15;s5s18;s10s11;s10s12;s12s20;s9s13s22;s11s13s14;s15;s16;s17;s18;s19;s19;s4;s21;s11;s5;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.906996 0.000000 1.620152 3.588199 0.000000 3.057021 3.579772 3.098708 0.000000 6.021440 2.814873 4.438434 5.902905 0.000000 1.617232 6.116599 2.545915 4.645611 6.728200 0.000000 1.617075 5.390290 2.533230 3.448668 6.310994 2.536364 0.000000 1.500814 5.175337 2.631986 2.507300 6.859905 2.635090 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0.88475 0.03365 0.06355 0.10862 1.17430 0.81398 0.74343 0.54908 0.89656 0.76995 0.94520 0.08790 0.03322 0.19037 1.17439 0.81394 0.74677 0.60393 0.82198 0.79592 0.94323 0.01894 0.08637 0.16589 1.17434 0.81393 0.74692 0.54569 0.73720 0.89681 0.95748 -0.01090 0.04256 0.16082 1.17431 0.81417 0.74809 0.60014 0.93986 0.74824 0.94311 0.19985 0.02797 0.19013 1.17405 0.81406 0.76520 0.07748 0.89230 0.88096 0.91345 -0.02280 0.07514 0.06302 1.17430 0.81415 0.77553 0.42929 0.92436 0.87128 0.81630 0.14191 0.16824 0.15311 1.17413 0.81394 0.75543 0.40518 0.93813 0.87505 0.86902 0.01643 0.17780 0.19940 1.17438 0.81401 0.79125 0.21787 0.90503 0.81920 0.83174 0.18844 0.15833 0.09534 1.17438 0.81437 0.78147 0.15438 0.84180 0.83646 0.86947 0.21403 0.09890 0.06337 0.51403 0.19482 0.51198 0.17419 0.52028 0.24226 0.51501 0.22116 0.52048 0.28145 0.51944 0.25715 0.49633 0.14983 0.51255 0.20280 0.49566 0.20044 0.49829 0.14813 0.46413 0.11908 0.46515 0.12362 0.48421 0.15953 0.49826 0.20170 12.0842 6.3227 9.6220 16.6910 -170.2597 -131.5433 -141.1088 -6.3465 -23.4623 2.1291 -22.6224 16.0939 6.5285 -6.3465 -23.4623 2.1291 319.6457 21.2442 48.8004 66.2147 119.2098 150.8785 -13.6875 13.9305 53.4472 -51.7255 -10287.7973 -2357.1513 -979.0651 189.3944 -543.4150 -66.4768 -6.8661 -67.7862 34.7654 -1157.4943 -1706.4302 -470.6616 -127.4892 -21.3317 -167.4159 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 0 0 0 0 0 0 349.10946099999984 AuxInfo=1/0/N:19,21,18,22,16,15,20,23,17,24,14,12,11,13,10,5,4,9,6,7,8,2,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,24.4/rA:38P4OOOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;;s3;s4s15;s2s10s16;s2s15;s5s18;s10s11;s10s12;s12s20;s9s13s22;s11s13s14;s15;s16;s17;s18;s19;s19;s4;s21;s11;s5;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.098615 0.000000 1.713845 3.658916 0.000000 3.552817 3.596949 3.380705 0.000000 5.899789 3.038633 4.255054 6.097154 0.000000 1.698738 6.306594 2.686627 5.003741 6.611334 0.000000 1.696079 5.712027 2.633139 4.573000 6.061994 2.622831 0.000000 1.596529 5.355571 2.779666 2.692420 6.869702 2.805120 2.817123 0.000000 9.582329 7.035161 8.796963 6.912047 9.371164 10.300051 11.017400 8.893515 0.000000 5.846826 2.410096 4.733078 3.288393 5.147435 6.947740 6.945550 5.549538 4.687976 0.000000 6.046853 4.506745 5.594177 2.876428 7.360732 7.150149 7.327355 5.114416 4.179292 2.496107 0.000000 7.832141 4.219766 6.643706 5.434203 6.338311 8.681238 9.051373 7.555933 3.140212 2.286365 3.630100 0.000000 8.180495 6.487234 7.729838 5.260672 9.197245 9.039562 9.595139 7.207509 2.353570 4.122468 2.425277 3.818775 0.000000 7.311154 6.818357 7.323851 4.369647 9.659810 8.280416 8.626282 6.013025 4.695782 4.851125 2.366036 5.537703 2.343014 0.000000 2.747297 2.367186 1.488771 2.556632 3.793901 4.079073 3.435509 3.210973 8.060747 3.640323 4.733270 5.740977 6.997459 6.680055 0.000000 3.399064 2.431772 2.548056 1.455534 4.785152 4.700852 4.486183 3.162857 6.681852 2.513839 3.191635 4.683010 5.470746 5.171428 1.547881 0.000000 4.851400 1.463590 3.739205 2.447732 4.428140 6.153945 5.725734 4.674478 6.100871 1.471764 3.086701 3.714797 5.213068 5.367096 2.417289 1.557393 0.000000 4.056446 1.493780 2.439442 3.730816 2.386702 5.093748 4.613746 4.699175 7.918447 3.406329 5.232029 5.191023 7.289416 7.437478 1.541854 2.410305 2.403332 0.000000 4.725342 2.460613 3.188306 4.970005 1.464520 5.676028 4.778780 5.646997 9.285235 4.748961 6.669163 6.401061 8.746468 8.873438 2.588606 3.802612 3.689576 1.519465 0.000000 6.319116 3.742790 5.494994 3.413715 6.498677 7.365429 7.575918 5.704262 3.669932 1.389672 1.386644 2.296156 2.746835 3.602929 4.543442 3.125410 2.535407 4.623965 6.038885 0.000000 6.914074 2.902507 5.605309 4.684375 5.079377 7.857982 7.997617 6.796782 4.382541 1.422127 3.600906 1.338740 4.566950 5.832970 4.604614 3.740437 2.616536 3.927163 5.087996 2.240771 0.000000 7.516917 4.617727 6.592076 4.801797 7.112926 8.412420 8.831022 6.969499 2.436247 2.252067 2.468926 1.412393 2.441412 4.152794 5.715735 4.390043 3.675119 5.544580 6.908908 1.403574 2.195162 0.000000 8.452459 6.051088 7.722126 5.668964 8.567008 9.266325 9.857677 7.715404 1.260067 3.649562 2.920812 2.632290 1.441730 3.694251 6.943930 5.516077 4.992797 6.927921 8.333414 2.490184 3.650867 1.478022 0.000000 7.138050 5.872673 6.833935 4.097049 8.691538 8.110594 8.495309 6.060808 3.566036 3.695107 1.411807 4.157206 1.324019 1.385843 6.089192 4.541314 4.478086 6.599422 8.055685 2.352372 4.530949 2.767299 2.433749 0.000000 2.931586 2.786871 2.138105 2.695473 4.164849 4.469850 3.123844 3.314845 8.775494 4.269435 5.195014 6.477185 7.567705 7.025102 1.107749 2.198487 2.862232 2.211989 2.763324 5.146940 5.308267 6.402452 7.614477 6.560914 0.000000 3.475615 2.990427 2.620273 2.126209 5.038145 4.435526 4.848539 3.278031 6.217291 2.564043 3.130117 4.387315 5.132313 5.038019 2.164410 1.110842 2.198576 2.784929 4.267734 2.980680 3.617276 4.071348 5.116389 4.333795 3.074885 0.000000 5.313074 2.091056 4.410758 2.471384 5.072642 6.777449 6.005997 4.955598 6.417909 2.116793 3.159708 4.250608 5.342617 5.262350 2.986955 2.190751 1.107081 3.168740 4.216811 2.876050 3.262103 4.068730 5.275446 4.509875 3.040844 3.052930 0.000000 4.246091 2.144905 2.557860 4.211212 2.462424 4.959607 5.039695 4.965017 7.619630 3.478966 5.356982 4.921252 7.193478 7.551817 2.183373 2.776098 2.889475 1.108506 2.155354 4.631754 3.763576 5.368967 6.721296 6.635181 3.108560 2.697691 3.861678 0.000000 5.200747 2.549347 3.842339 5.048909 2.144960 6.356997 5.050033 5.968917 9.581793 4.947456 6.809662 6.695877 8.958340 8.989369 2.960779 4.082749 3.757993 2.156207 1.109831 6.236992 5.358268 7.166821 8.595329 8.216193 2.752069 4.773866 3.996635 3.053439 0.000000 4.207671 3.389711 2.827116 5.238619 2.133494 5.006518 4.033161 5.365990 10.051294 5.545826 7.247128 7.274321 9.388840 9.337940 2.716489 4.168485 4.424167 2.148090 1.111168 6.751911 5.993047 7.690418 9.069091 8.624061 2.805533 4.572981 4.955156 2.611709 1.814671 0.000000 2.840217 4.319515 3.130157 1.012780 6.496237 4.259818 3.936295 1.728220 7.587385 4.165107 3.584295 6.250830 5.846904 4.717245 2.738467 2.016517 3.326996 4.137733 5.299450 4.235541 5.524756 5.583986 6.357744 4.649774 2.838942 2.435450 3.438073 4.548461 5.459632 5.361372 0.000000 7.104605 2.641725 5.628659 5.236984 4.295495 8.016661 8.043992 7.211732 5.311619 2.191031 4.590714 2.172718 5.650027 6.874672 4.635096 4.115843 2.927305 3.628549 4.544577 3.272007 1.085593 3.256751 4.686132 5.595742 5.316293 4.074073 3.603169 3.442659 4.826119 5.518240 6.052150 0.000000 5.240303 4.304562 4.958322 1.941726 7.140014 6.453230 6.451792 4.217047 5.208024 2.782858 1.035545 4.403056 3.366775 2.628987 4.115459 2.608935 2.850435 4.873507 6.271744 2.112182 4.102468 3.393559 3.950715 2.173161 4.456988 2.750283 2.823290 5.130156 6.370899 6.746362 2.620688 4.972811 0.000000 6.570679 3.836651 4.999873 6.909508 0.989163 7.262630 6.516175 7.614208 10.260078 6.033143 8.261405 7.185453 10.118125 10.563128 4.574004 5.658455 5.265293 3.261171 2.028867 7.402391 5.926439 8.007549 9.472676 9.605623 4.780201 5.981446 5.799952 3.434048 2.383204 2.483439 7.293827 5.079302 8.018030 0.000000 2.316733 6.553337 3.124505 5.115148 7.010626 0.991573 3.545702 3.018286 9.843976 6.880692 6.930492 8.443908 8.626187 7.936409 4.458984 4.810883 6.279154 5.418436 6.180136 7.163290 7.748123 8.117689 8.864575 7.771380 5.011490 4.332823 6.974589 5.129494 6.927295 5.618510 4.380704 7.986903 6.318630 7.736471 0.000000 2.319622 6.657965 3.561587 5.203478 7.025492 2.917329 0.990837 3.149256 11.753356 7.802290 7.976588 9.922520 10.218142 9.073251 4.371987 5.307314 6.591819 5.597447 5.741802 8.344106 8.903986 9.622914 10.579963 9.074275 4.000602 5.652378 6.805268 6.017058 5.962413 4.965189 4.458901 8.993485 7.057048 7.441756 3.827632 0.000000 8.214808 7.773659 8.272309 5.376125 10.604177 9.099129 9.559090 6.886937 4.732279 5.710807 3.277028 6.114749 2.497964 1.016958 7.674038 6.161258 6.332684 8.407839 9.857377 4.394226 6.574875 4.703124 3.939117 2.046938 8.037530 5.963383 6.233430 8.473860 9.987394 10.327263 5.677881 7.642144 3.637488 11.516551 8.693049 9.972041 0.000000 6.830776 6.734525 7.005569 3.898476 9.581526 7.893368 8.039562 5.436917 5.618328 5.038459 2.590117 6.092321 3.274023 1.016427 6.366428 4.934564 5.273800 7.285529 8.665117 3.958703 6.186160 4.770706 4.542208 2.119409 6.579687 4.954015 5.054938 7.514402 8.717673 9.062095 4.153022 7.171426 2.447745 10.455244 7.632052 8.421483 1.761845 0.000000 0.3235333 0.1283971 0.0999679 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= 262 263 264 264 264 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 12904 LenP2D= 39966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.31D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 264 264 264 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1603.80761192828 -1601.77321129787 2.034400630411 -1603.53034032122 -1.757129023357 -1602.04034448130 1.489995839926 -1604.54966833361 -2.509323852315 -1604.53666229655 0.013006037063 -1604.55493262751 -0.018270330964 -1604.56586665691 -0.010934029396 -1604.56604531320 -0.000178656290 -1604.56607168778 -0.000026374582 -1604.56607917123 -0.000007483447 -1604.56597313694 0.000106034286 -1604.56597304956 0.000000087383 -1604.56597356636 -0.000000516797 -1604.56597391378 -0.000000347426 -1604.56597397236 -0.000000058580 -1604.56597397416 -0.000000001799 -1604.56597397448 -0.000000000315 -1604.56597397449 -0.000000000017 -1604.56597397459 -0.000000000093 -1604.56597397 20 1.600774338707e+03 -8.586169393209e+03 2.974144847972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510497. IVT= 251018 IEndB= 251018 NGot= 2818572288 MDV= 2087688620 LenX= 2087688620 LenY= 2087612003 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.75430968e+00 2.48755239e+00 3.78558889e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008151662 0.007180560 -0.006518570 -0.018734587 -0.009961381 0.011187219 0.027356671 -0.044012169 -0.014969522 -0.000675332 0.007220629 0.031747220 -0.015413340 -0.021845183 -0.015662206 0.043677241 -0.011977306 -0.031724082 0.021685383 0.005358409 0.056148113 -0.056676979 0.055910892 -0.035724741 -0.044993173 -0.010217319 -0.032521274 0.031034246 -0.002013826 0.012775080 0.002737724 0.029092183 0.032431744 -0.000225598 -0.017721678 -0.021104235 -0.004590100 0.019587323 0.020408684 -0.002005938 0.010258468 0.010499849 -0.012095396 0.000374837 0.006323185 -0.008850638 -0.000697310 0.000223598 -0.017556060 -0.008585430 -0.001178762 0.028625294 -0.015990220 -0.006358930 0.001985711 0.009423442 0.004340893 0.008261156 -0.008601915 -0.002936968 0.018430883 -0.025126079 -0.026450858 -0.025543954 0.006847447 -0.003888391 0.022240465 -0.003232561 0.006579801 -0.016622690 0.003429565 -0.002729636 -0.001630379 0.001587947 0.008495424 0.000690368 -0.007795253 -0.008435728 -0.000229150 0.008580818 0.008465644 0.006190133 0.000314103 -0.007733269 -0.000977665 0.012894753 0.009756883 0.009188153 0.011642694 -0.004409197 -0.011747238 0.014613128 -0.006837500 0.002247476 -0.002937029 0.001248485 0.004496095 -0.000052245 0.004505540 0.006246330 -0.014640647 0.005914601 -0.000611789 0.000733057 -0.004410082 -0.001834331 0.001889583 0.004836029 -0.003423143 -0.002972130 -0.004962307 0.001192489 0.001439843 0.002668269 0.056676979 0.017539958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1604.66101328054 -1604.66102155003 -0.000008269485 -1604.66102145483 0.000000095197 -1604.66102162815 -0.000000173322 -1604.66102164453 -0.000000016379 -1604.66102165125 -0.000000006718 -1604.66102165159 -0.000000000337 -1604.66102165171 -0.000000000126 -1604.66102165168 0.000000000032 -1604.66102165 9 1.598245017953e+03 -8.499020460108e+03 2.932072993177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510497. IVT= 251018 IEndB= 251018 NGot= 2818572288 MDV= 2087688620 LenX= 2087688620 LenY= 2087612003 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.597614 -18.863430 -18.862313 -18.860961 -18.819346 -18.814656 -18.806943 -18.784577 -18.697810 -14.072460 -14.055924 -14.023154 -13.988194 -13.966690 -10.034979 -10.025309 -10.019249 -10.010797 -10.000245 -9.984978 -9.979472 -9.971272 -9.954148 -9.918183 -6.565576 -4.782034 -4.781797 -4.781525 -1.061182 -1.013576 -1.005925 -0.998592 -0.976548 -0.957320 -0.951521 -0.950406 -0.921200 -0.900296 -0.841491 -0.823213 -0.792265 -0.769704 -0.731834 -0.689532 -0.676245 -0.649506 -0.606096 -0.594188 -0.589488 -0.583394 -0.569055 -0.554977 -0.543061 -0.530207 -0.518618 -0.515357 -0.499071 -0.487471 -0.480404 -0.462689 -0.460511 -0.453529 -0.444690 -0.428970 -0.427563 -0.418046 -0.414233 -0.406231 -0.399799 -0.393247 -0.387322 -0.385234 -0.369883 -0.362720 -0.361239 -0.358799 -0.351568 -0.333143 -0.326443 -0.318309 -0.315782 -0.311958 -0.309640 -0.294908 -0.279911 -0.275501 -0.265877 -0.243003 -0.238965 -0.211400 -0.201846 -0.201222 -0.181874 -0.164458 -0.124926 -0.049966 -0.046877 -0.034753 -0.021626 -0.016964 -0.009295 0.002502 0.012336 0.019267 0.023782 0.043699 0.047112 0.052611 0.061964 0.072175 0.087389 0.091879 0.092847 0.104172 0.111388 0.118705 0.121297 0.127842 0.131772 0.133348 0.150230 0.151502 0.159239 0.165807 0.172466 0.183399 0.188603 0.202676 0.206945 0.223062 0.227169 0.235462 0.244819 0.250515 0.252703 0.259310 0.274691 0.283587 0.296079 0.298432 0.304782 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0.74696 0.58613 0.78669 0.79461 0.95061 0.02919 0.04943 0.17144 1.17446 0.81391 0.74832 0.56765 0.76757 0.84956 0.93009 0.00693 0.03060 0.13692 1.17438 0.81420 0.74396 0.63219 0.92901 0.77878 0.89088 0.17618 0.06725 0.15341 1.17422 0.81414 0.76235 0.19341 0.88526 0.83631 0.88978 -0.01589 -0.05134 0.14241 1.17441 0.81420 0.77761 0.44227 0.87998 0.86773 0.81956 0.12365 0.13414 0.18883 1.17426 0.81402 0.75088 0.44761 0.90902 0.84509 0.86837 0.02513 0.10586 0.21045 1.17452 0.81405 0.78811 0.27237 0.86927 0.83994 0.78580 0.15018 0.15861 0.13542 1.17443 0.81440 0.78220 0.17181 0.84752 0.84664 0.83595 0.20044 0.03319 0.14490 0.50898 0.20902 0.50876 0.23223 0.51124 0.21166 0.50728 0.23147 0.50972 0.27849 0.51086 0.27092 0.44940 0.15091 0.50783 0.20156 0.46682 0.15919 0.48734 0.15672 0.46221 0.12192 0.46168 0.12092 0.48441 0.16575 0.49370 0.19779 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 33 34 35 36 37 38 P O O O O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H 1.413246 -0.255783 -0.500658 -0.493826 -0.438762 -0.638182 -0.647580 -0.639056 -0.219056 -0.212251 -0.451587 -0.033057 -0.066255 -0.624389 -0.166412 -0.114405 -0.103544 -0.026008 -0.360229 0.369367 -0.222384 -0.150673 0.011745 0.148519 0.282006 0.259010 0.277107 0.261253 0.211793 0.218217 0.399687 0.290604 0.373990 0.355938 0.415865 0.417402 0.349836 0.308510 0.00000 6.33755636e+00 2.53826218e+00 2.22611439e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.1085 6.4516 5.6582 18.2516 -179.8889 -129.9257 -145.4028 -11.6636 -16.9751 -6.8111 -28.1498 21.8134 6.3363 -11.6636 -16.9751 -6.8111 378.2818 3.1686 -50.0470 55.6392 78.0755 148.5868 16.1664 19.5813 15.9490 -15.1288 -10193.9856 -2948.8042 -679.8034 -298.6050 -512.4272 -517.8446 -123.6800 -341.8995 -161.4112 -1433.8404 -1691.4529 -607.5078 -21.3945 -132.4449 -44.0957 0 -1604.6610217 6.697E-9 1.408E-5 -20.928659,16.2177607,4.7108983,-8.6716304,-12.6205986,-5.0639196 C01 [X(C10H14N5O8P1)] 6.3375564 2.5382622 2.2261144 @ 0.000045863 -0.000009452 -0.000061154 0.000011203 -0.000004250 -0.000003288 0.000002476 0.000014862 -0.000029934 0.000003667 0.000024000 0.000000851 0.000005149 0.000002970 0.000003839 -0.000045884 -0.000013648 0.000025343 0.000008971 0.000005376 0.000013274 -0.000040659 0.000023787 0.000027327 -0.000000470 -0.000011432 0.000012278 0.000001006 0.000023552 0.000018254 -0.000010633 0.000011147 -0.000026167 0.000007854 0.000001772 0.000006696 -0.000011868 -0.000009188 -0.000000912 -0.000013670 0.000000659 0.000006241 -0.000026142 0.000005093 0.000022975 0.000013312 -0.000029730 -0.000011583 -0.000006291 -0.000007055 -0.000012345 0.000001522 -0.000000868 0.000002755 0.000004382 0.000005370 -0.000003010 -0.000009197 -0.000014594 0.000007621 0.000004422 -0.000011344 -0.000006333 -0.000000734 -0.000013511 0.000008957 0.000003038 -0.000001353 -0.000008345 0.000024279 -0.000007570 0.000002049 0.000003600 0.000005459 -0.000005408 0.000000276 0.000000427 0.000003098 0.000006775 -0.000002408 -0.000000513 0.000002691 0.000000922 0.000000706 0.000004162 0.000005163 -0.000000253 0.000003972 0.000005025 0.000000031 -0.000007221 0.000005067 0.000003421 0.000005439 -0.000002512 0.000007029 -0.000000841 -0.000010529 0.000016021 0.000006250 0.000006081 -0.000000025 0.000015089 0.000000449 -0.000005619 -0.000005505 0.000016443 -0.000009277 -0.000005124 -0.000008430 -0.000000949 -0.000001159 -0.000005747 -0.000003650 349.10946099999984 AuxInfo=1/0/N:19,21,18,22,16,15,20,23,17,24,14,12,11,13,10,5,4,9,6,7,8,2,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,24.4/rA:38P4OOOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;;s3;s4s15;s2s10s16;s2s15;s5s18;s10s11;s10s12;s12s20;s9s13s22;s11s13s14;s15;s16;s17;s18;s19;s19;s4;s21;s11;s5;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000003522 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H14N5O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.10946099999984 0 1 AuxInfo=1/0/N:19,21,18,22,16,15,20,23,17,24,14,12,11,13,10,5,4,9,6,7,8,2,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,24.4/rA:38P4OOOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;;s3;s4s15;s2s10s16;s2s15;s5s18;s10s11;s10s12;s12s20;s9s13s22;s11s13s14;s15;s16;s17;s18;s19;s19;s4;s21;s11;s5;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13314.inp" -scrdir="/scratch/" chk=000003522-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000003522 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 31 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 2 2 2 2 2 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 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| 0.000271 0.000061 0.078875 0.027649 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.263749e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2364.0413953882 276 644 276 94 94 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 38 38 38 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 0 0 0 0 0 0 349.10946099999984 AuxInfo=1/0/N:19,21,18,22,16,15,20,23,17,24,14,12,11,13,10,5,4,9,6,7,8,2,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,24.4/rA:38P4OOOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;;s3;s4s15;s2s10s16;s2s15;s5s18;s10s11;s10s12;s12s20;s9s13s22;s11s13s14;s15;s16;s17;s18;s19;s19;s4;s21;s11;s5;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.098614 0.000000 1.713845 3.658916 0.000000 3.552817 3.596949 3.380704 0.000000 5.899789 3.038634 4.255055 6.097155 0.000000 1.698739 6.306594 2.686627 5.003742 6.611335 0.000000 1.696079 5.712027 2.633138 4.572999 6.061995 2.622832 0.000000 1.596528 5.355571 2.779666 2.692420 6.869703 2.805121 2.817122 0.000000 9.582329 7.035162 8.796963 6.912048 9.371164 10.300051 11.017400 8.893516 0.000000 5.846826 2.410096 4.733078 3.288393 5.147436 6.947741 6.945550 5.549538 4.687976 0.000000 6.046853 4.506745 5.594177 2.876428 7.360732 7.150149 7.327355 5.114416 4.179292 2.496108 0.000000 7.832141 4.219766 6.643706 5.434202 6.338311 8.681238 9.051373 7.555933 3.140212 2.286365 3.630100 0.000000 8.180495 6.487234 7.729838 5.260672 9.197246 9.039562 9.595138 7.207509 2.353571 4.122468 2.425277 3.818775 0.000000 7.311153 6.818357 7.323850 4.369647 9.659811 8.280416 8.626282 6.013025 4.695783 4.851125 2.366036 5.537703 2.343014 0.000000 2.747296 2.367186 1.488771 2.556632 3.793902 4.079074 3.435509 3.210972 8.060747 3.640323 4.733270 5.740977 6.997459 6.680055 0.000000 3.399064 2.431772 2.548056 1.455534 4.785152 4.700853 4.486183 3.162857 6.681853 2.513839 3.191635 4.683010 5.470746 5.171428 1.547880 0.000000 4.851400 1.463590 3.739206 2.447732 4.428140 6.153947 5.725735 4.674478 6.100871 1.471764 3.086701 3.714797 5.213068 5.367096 2.417289 1.557394 0.000000 4.056446 1.493779 2.439443 3.730816 2.386702 5.093749 4.613746 4.699175 7.918448 3.406328 5.232028 5.191022 7.289415 7.437478 1.541854 2.410305 2.403332 0.000000 4.725342 2.460613 3.188306 4.970005 1.464521 5.676029 4.778780 5.646997 9.285235 4.748961 6.669162 6.401061 8.746468 8.873437 2.588606 3.802612 3.689576 1.519465 0.000000 6.319116 3.742789 5.494995 3.413715 6.498677 7.365429 7.575918 5.704262 3.669932 1.389672 1.386644 2.296155 2.746835 3.602930 4.543442 3.125411 2.535406 4.623965 6.038885 0.000000 6.914074 2.902507 5.605310 4.684375 5.079377 7.857983 7.997617 6.796783 4.382541 1.422128 3.600906 1.338739 4.566950 5.832971 4.604614 3.740438 2.616536 3.927163 5.087996 2.240771 0.000000 7.516917 4.617728 6.592077 4.801797 7.112927 8.412420 8.831022 6.969499 2.436247 2.252068 2.468926 1.412393 2.441411 4.152794 5.715735 4.390044 3.675120 5.544580 6.908909 1.403574 2.195163 0.000000 8.452459 6.051088 7.722126 5.668964 8.567009 9.266326 9.857678 7.715405 1.260067 3.649563 2.920812 2.632290 1.441730 3.694252 6.943930 5.516078 4.992797 6.927921 8.333414 2.490184 3.650867 1.478021 0.000000 7.138050 5.872672 6.833935 4.097049 8.691539 8.110595 8.495309 6.060808 3.566036 3.695108 1.411807 4.157206 1.324019 1.385843 6.089192 4.541314 4.478086 6.599422 8.055685 2.352372 4.530949 2.767299 2.433750 0.000000 2.931586 2.786871 2.138105 2.695473 4.164850 4.469851 3.123844 3.314845 8.775495 4.269435 5.195014 6.477185 7.567705 7.025102 1.107749 2.198486 2.862233 2.211990 2.763324 5.146940 5.308268 6.402453 7.614477 6.560913 0.000000 3.475615 2.990427 2.620273 2.126208 5.038146 4.435526 4.848539 3.278031 6.217291 2.564043 3.130117 4.387315 5.132313 5.038019 2.164409 1.110842 2.198576 2.784928 4.267734 2.980681 3.617276 4.071348 5.116389 4.333794 3.074885 0.000000 5.313074 2.091057 4.410759 2.471384 5.072643 6.777450 6.005998 4.955599 6.417909 2.116793 3.159708 4.250608 5.342617 5.262349 2.986956 2.190751 1.107081 3.168740 4.216811 2.876049 3.262103 4.068730 5.275446 4.509875 3.040844 3.052930 0.000000 4.246091 2.144905 2.557861 4.211212 2.462424 4.959608 5.039695 4.965017 7.619630 3.478965 5.356982 4.921252 7.193478 7.551817 2.183373 2.776098 2.889475 1.108506 2.155355 4.631754 3.763577 5.368968 6.721296 6.635180 3.108561 2.697691 3.861679 0.000000 5.200747 2.549348 3.842339 5.048909 2.144961 6.356997 5.050033 5.968917 9.581794 4.947457 6.809662 6.695877 8.958340 8.989370 2.960779 4.082749 3.757994 2.156207 1.109831 6.236992 5.358269 7.166822 8.595330 8.216193 2.752069 4.773866 3.996636 3.053440 0.000000 4.207671 3.389710 2.827116 5.238618 2.133494 5.006518 4.033161 5.365989 10.051294 5.545826 7.247128 7.274321 9.388840 9.337939 2.716489 4.168484 4.424167 2.148090 1.111168 6.751911 5.993048 7.690419 9.069091 8.624061 2.805533 4.572981 4.955156 2.611709 1.814670 0.000000 2.840217 4.319515 3.130157 1.012780 6.496238 4.259818 3.936295 1.728220 7.587385 4.165107 3.584295 6.250830 5.846904 4.717245 2.738466 2.016517 3.326996 4.137733 5.299449 4.235541 5.524756 5.583986 6.357744 4.649773 2.838942 2.435449 3.438073 4.548461 5.459632 5.361372 0.000000 7.104605 2.641725 5.628659 5.236984 4.295495 8.016661 8.043991 7.211731 5.311619 2.191031 4.590714 2.172719 5.650027 6.874672 4.635096 4.115843 2.927304 3.628549 4.544577 3.272007 1.085593 3.256751 4.686132 5.595742 5.316293 4.074073 3.603169 3.442659 4.826119 5.518240 6.052150 0.000000 5.240303 4.304561 4.958322 1.941726 7.140015 6.453231 6.451792 4.217047 5.208024 2.782858 1.035545 4.403055 3.366774 2.628987 4.115459 2.608935 2.850435 4.873507 6.271744 2.112182 4.102468 3.393559 3.950715 2.173161 4.456987 2.750283 2.823290 5.130156 6.370899 6.746361 2.620688 4.972811 0.000000 6.570679 3.836651 4.999874 6.909508 0.989163 7.262631 6.516175 7.614209 10.260078 6.033142 8.261405 7.185452 10.118124 10.563128 4.574004 5.658455 5.265293 3.261171 2.028868 7.402390 5.926439 8.007549 9.472676 9.605623 4.780202 5.981446 5.799952 3.434048 2.383204 2.483439 7.293827 5.079302 8.018030 0.000000 2.316734 6.553336 3.124504 5.115148 7.010626 0.991572 3.545702 3.018286 9.843977 6.880692 6.930492 8.443908 8.626187 7.936409 4.458984 4.810883 6.279154 5.418436 6.180136 7.163290 7.748123 8.117689 8.864576 7.771380 5.011491 4.332823 6.974590 5.129493 6.927295 5.618510 4.380704 7.986903 6.318630 7.736471 0.000000 2.319622 6.657965 3.561587 5.203478 7.025492 2.917329 0.990838 3.149255 11.753357 7.802290 7.976589 9.922520 10.218142 9.073251 4.371987 5.307314 6.591820 5.597448 5.741803 8.344106 8.903986 9.622914 10.579963 9.074275 4.000603 5.652378 6.805269 6.017059 5.962413 4.965189 4.458901 8.993484 7.057048 7.441757 3.827632 0.000000 8.214807 7.773659 8.272308 5.376125 10.604177 9.099129 9.559090 6.886938 4.732279 5.710807 3.277028 6.114749 2.497964 1.016959 7.674038 6.161258 6.332684 8.407839 9.857377 4.394226 6.574875 4.703124 3.939117 2.046938 8.037529 5.963383 6.233430 8.473860 9.987394 10.327262 5.677881 7.642143 3.637488 11.516551 8.693049 9.972041 0.000000 6.830776 6.734525 7.005569 3.898476 9.581527 7.893369 8.039562 5.436917 5.618329 5.038459 2.590117 6.092321 3.274023 1.016427 6.366428 4.934565 5.273800 7.285529 8.665117 3.958703 6.186160 4.770706 4.542208 2.119409 6.579687 4.954015 5.054938 7.514402 8.717674 9.062095 4.153023 7.171426 2.447746 10.455244 7.632052 8.421483 1.761844 0.000000 C10H14N5O8P 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 0 0 0 0 0 0 349.10946099999984 AuxInfo=1/0/N:19,21,18,22,16,15,20,23,17,24,14,12,11,13,10,5,4,9,6,7,8,2,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,24.4/rA:38P4OOOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;;s3;s4s15;s2s10s16;s2s15;s5s18;s10s11;s10s12;s12s20;s9s13s22;s11s13s14;s15;s16;s17;s18;s19;s19;s4;s21;s11;s5;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3235333 0.1283971 0.0999679 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= 15576 NPrTT= 79946 LenC2= 12904 LenP2D= 39966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.31D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 264 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1603.95723191738 -1602.83941788430 1.117814033079 -1604.01155570857 -1.172137824268 -1604.58195836596 -0.570402657391 -1604.62276752768 -0.040809161721 -1604.65567560674 -0.032908079068 -1604.66018052003 -0.004504913288 -1604.66094957383 -0.000769053795 -1604.66106488506 -0.000115311233 -1604.66109786802 -0.000032982954 -1604.66110219834 -0.000004330329 -1604.66097446405 0.000127734292 -1604.66097415056 0.000000313496 -1604.66097482923 -0.000000678673 -1604.66097507840 -0.000000249167 -1604.66097513243 -0.000000054031 -1604.66097513424 -0.000000001813 -1604.66097513453 -0.000000000291 -1604.66097513461 -0.000000000078 -1604.66097513458 0.000000000032 -1604.66097513 20 1.598245215752e+03 -8.499020614835e+03 2.932073028560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510949. IVT= 251470 IEndB= 251470 NGot= 2818572288 MDV= 2087688168 LenX= 2087688168 LenY= 2087611551 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= 38226 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741270937. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.93D+02 1.18D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.60D+02 3.58D+00. 114 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.19D+00 1.02D-01. 114 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 9.06D-04 2.09D-03. 103 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.32D-07 3.84D-05. 23 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.09D-11 4.15D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 3.88D-15 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 585 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.587 7.029 211.620 -19.163 14.853 130.171 417.155 -0.240 385.044 -66.947 56.336 254.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3197.700S 2017-04-12T13:10:50.000+02:00 -76.59761 -18.86343 -18.86231 -18.86096 -18.81934 -18.81466 -18.80696 -18.78458 -18.69782 -14.07246 -14.05592 -14.02314 -13.98819 -13.96669 -10.03497 -10.02531 -10.01924 -10.01079 -10.00024 -9.98498 -9.97948 -9.97127 -9.95414 -9.91819 -6.56557 -4.78203 -4.78179 -4.78152 -1.06118 -1.01358 -1.00593 -0.99859 -0.97655 -0.95732 -0.95152 -0.95040 -0.92120 -0.90030 -0.84149 -0.82321 -0.79226 -0.76970 -0.73184 -0.68953 -0.67625 -0.64951 -0.60610 -0.59418 -0.58949 -0.58339 -0.56905 -0.55497 -0.54306 -0.53021 -0.51861 -0.51535 -0.49907 -0.48747 -0.48040 -0.46269 -0.46051 -0.45353 -0.44469 -0.42897 -0.42756 -0.41805 -0.41423 -0.40623 -0.39980 -0.39325 -0.38732 -0.38523 -0.36988 -0.36272 -0.36124 -0.35880 -0.35157 -0.33314 -0.32644 -0.31831 -0.31579 -0.31195 -0.30964 -0.29491 -0.27991 -0.27550 -0.26588 -0.24301 -0.23897 -0.21140 -0.20185 -0.20122 -0.18188 -0.16446 -0.12492 -0.04996 -0.04687 -0.03475 -0.02162 -0.01695 -0.00929 0.00250 0.01233 0.01927 0.02379 0.04371 0.04712 0.05261 0.06197 0.07217 0.08737 0.09189 0.09284 0.10417 0.11139 0.11870 0.12130 0.12784 0.13177 0.13334 0.15022 0.15150 0.15923 0.16580 0.17246 0.18340 0.18860 0.20267 0.20694 0.22305 0.22714 0.23547 0.24483 0.25050 0.25267 0.25932 0.27469 0.28357 0.29611 0.29842 0.30476 0.31350 0.31637 0.32045 0.32522 0.33433 0.34452 0.34548 0.35065 0.35533 0.36232 0.36669 0.37801 0.38145 0.38907 0.39315 0.40155 0.40656 0.42020 0.42685 0.43341 0.43504 0.44749 0.45868 0.46695 0.47727 0.48839 0.49618 0.50157 0.51783 0.53338 0.54485 0.55295 0.56225 0.56607 0.57341 0.57945 0.58923 0.59904 0.62161 0.63074 0.63713 0.64429 0.65826 0.66572 0.68123 0.69563 0.69886 0.71188 0.72241 0.73710 0.73997 0.75596 0.76560 0.77581 0.79661 0.80207 0.80526 0.81553 0.82071 0.82782 0.83970 0.84420 0.85662 0.86327 0.86775 0.88163 0.88896 0.89889 0.90567 0.91557 0.92440 0.94342 0.94887 0.96466 0.96859 0.98030 0.99113 1.00013 1.03659 1.06402 1.07794 1.08704 1.09454 1.10632 1.13308 1.13834 1.15685 1.19313 1.20181 1.22385 1.24598 1.26412 1.30205 1.31137 1.32896 1.40161 1.41870 1.44114 1.46616 1.49010 1.54996 1.57250 1.66294 1.67192 1.72485 1.76155 1.78961 4.52344 4.58835 4.60692 6.09396 22.34124 22.41157 22.43065 22.48855 22.50153 22.52939 22.57313 22.57769 22.60570 22.71051 31.44044 31.48619 31.50455 31.55083 31.57007 41.32481 41.38127 41.40200 41.45849 41.47732 41.50321 41.53858 41.60924 166.43206 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 33 34 35 36 37 38 P O O O O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H 1.413567 -0.255814 -0.500711 -0.493814 -0.438760 -0.638237 -0.647644 -0.639090 -0.219061 -0.212274 -0.451644 -0.033077 -0.066219 -0.624431 -0.166418 -0.114621 -0.103665 -0.025774 -0.360348 0.369512 -0.222375 -0.150713 0.011804 0.148488 0.282011 0.259056 0.277082 0.261224 0.211831 0.218251 0.399695 0.290649 0.373983 0.355944 0.415866 0.417402 0.349827 0.308499 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 21 22 23 24 P O O O O O O O O N N N N N C C C C C C C C C C 1.413567 -0.255814 -0.500711 -0.094120 -0.082816 -0.222370 -0.230242 -0.639090 -0.219061 -0.212274 -0.077661 -0.033077 -0.066219 0.033895 0.115592 0.144435 0.173418 0.235450 0.069734 0.369512 0.068274 -0.150713 0.011804 0.148488 0.00000 6.62065808e+00 -2.17398053e+00 -1.73305052e+00 2.40586579e+02 7.02879209e+00 2.11620161e+02 -1.91628010e+01 1.48533542e+01 1.30170859e+02 -8.9268 -4.4682 -0.8015 -0.0017 0.0011 0.0013 19.8980 22.8844 37.0674 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8667 22.8476 37.0626 42.5297 60.6062 72.6816 84.5847 116.1085 117.4433 139.3040 154.6739 159.4012 181.4333 192.8833 200.2874 209.0680 217.3133 241.4544 248.2995 276.1068 289.7204 306.9415 317.1044 327.8899 328.9426 340.7429 350.9982 360.6598 380.1789 412.5356 432.6576 459.3085 477.4024 498.0378 515.8604 535.4992 577.7816 612.9754 621.3296 644.4118 649.0972 666.5090 671.4608 691.9315 718.4583 749.6370 760.6142 766.3075 778.4304 789.8628 808.5880 819.2322 830.3393 936.9328 946.4790 968.7551 974.6272 981.8922 998.2131 1011.7075 1016.7501 1029.3598 1038.1278 1042.4432 1043.0302 1061.0987 1084.1361 1125.9340 1149.4540 1158.4887 1186.5788 1195.9913 1214.1492 1226.1796 1244.4379 1258.0928 1274.8850 1287.4708 1311.9151 1322.1159 1340.3789 1349.6790 1358.0251 1366.2701 1388.2822 1421.0759 1428.2907 1436.2361 1460.8577 1525.3897 1558.0803 1601.8829 1619.7571 1642.4222 2950.4810 2976.6868 3002.8185 3007.1466 3016.0049 3026.9305 3161.0746 3262.2886 3298.8242 3551.2016 3585.9787 3590.9041 3599.0690 3705.7661 7.8215 6.4637 7.6793 7.1699 6.5771 5.9664 7.3522 6.7123 7.0423 3.7837 2.1926 2.1652 5.6527 2.0326 2.7033 6.7274 2.8100 4.4659 2.7845 1.1285 4.3030 2.6173 7.6341 3.9757 4.3102 6.8410 6.5956 4.9106 6.6393 6.3343 4.2002 5.9343 5.8479 5.7936 1.1333 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