Gaussian 09 GINC-KIMIK2021 CBGUSER 000194012 EM64L-G09RevD.01 21-Oct-2017 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 264.1494999999998 0 1 AuxInfo=1/0/N:16,9,19,12,11,10,15,13,8,20,18,17,14,7,6,5,4,3,1,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:38OO1O1OONNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s10;s9;s11;s1s2s8;s13;s13;s3s7s12;s4s15;s16;s5s18s19;s8;s9;s9;s10;s10;s6;s11;s11;s12;s12;s15;s16;s19;s1;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13692.inp" -scrdir="/scratch/" chk=000194012.chk nprocshared=4 mem=7GB #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 000194012 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 18 19 19 14 34 14 17 18 37 20 38 8 10 26 17 35 36 9 14 21 12 22 23 11 24 25 13 27 28 17 29 30 15 16 18 31 19 32 20 20 33 1.3797 0.9933 1.2058 1.2206 1.3693 0.9998 1.3823 0.987 1.4903 1.4953 1.0258 1.3957 1.0027 1.0084 1.5369 1.533 1.1278 1.5307 1.1146 1.1107 1.5388 1.1168 1.1115 1.5035 1.109 1.1119 1.5117 1.1126 1.1153 1.4063 1.4007 1.3945 1.0886 1.4017 1.0889 1.4197 1.3915 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 20 8 8 10 17 17 35 6 6 6 9 9 14 8 8 8 12 12 22 6 6 6 11 11 24 10 10 10 13 13 27 9 9 9 17 17 29 11 11 15 1 1 2 13 13 18 13 13 19 3 3 7 4 4 15 16 16 20 5 5 18 1 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 37 38 10 26 26 35 36 36 9 14 21 14 21 21 12 22 23 22 23 23 11 24 25 24 25 25 13 27 28 27 28 28 17 29 30 29 30 30 15 16 16 2 8 8 18 31 31 19 32 32 7 12 12 15 20 20 20 33 33 18 19 19 113.008 110.7636 111.3753 112.5043 110.5686 110.8214 123.6627 119.6862 116.552 112.7885 104.2943 112.7345 111.1238 108.2525 107.5135 113.7559 109.6584 109.4262 109.5007 109.4222 104.6832 108.4016 108.2728 113.2772 109.8709 110.1901 106.7791 110.1853 110.61 109.5513 110.6114 110.8825 104.8867 110.5139 110.8381 109.6273 109.3321 112.2571 104.1141 119.5357 120.1803 120.2827 119.5573 108.4459 131.9877 119.1878 121.5213 119.2908 120.8793 119.9498 119.1709 119.3362 124.8149 115.8338 117.6082 122.2899 120.1019 118.8622 120.2536 120.8842 114.44 124.8742 120.6858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 37 37 38 38 10 10 10 26 26 26 8 8 8 26 26 26 35 35 36 36 6 6 6 14 14 14 21 21 21 6 6 9 9 21 21 8 8 8 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 10 10 27 27 28 28 9 9 29 29 30 30 11 11 16 16 11 11 15 15 13 13 31 31 13 13 32 32 4 4 15 15 16 16 33 33 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 14 14 18 18 20 20 8 8 8 8 8 8 10 10 10 10 10 10 17 17 17 17 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 8 15 20 18 19 9 14 21 9 14 21 11 24 25 11 24 25 3 12 3 12 12 22 23 12 22 23 12 22 23 1 2 1 2 1 2 17 29 30 17 29 30 17 29 30 13 27 28 13 27 28 13 27 28 15 16 15 16 15 16 3 7 3 7 3 7 18 31 18 31 19 32 19 32 4 20 4 20 20 33 20 33 5 19 5 19 5 18 5 18 2.9709 -177.9993 -179.7623 0.305 -179.4487 0.5804 147.5224 -91.7852 24.54 23.0215 143.714 -99.9608 173.4119 54.2623 -63.9668 -62.2266 178.6238 60.3948 -177.6843 3.6604 -1.4334 179.9113 60.0998 -62.8924 -177.185 -56.6062 -179.5983 66.1091 -174.4534 62.5544 -51.7382 89.317 -91.8184 -148.8844 29.9802 -30.59 148.2746 -167.4275 -46.0543 68.3237 -44.3491 77.0242 -168.5979 69.8551 -168.7717 -54.3938 -175.9047 61.4819 -53.6576 -57.7667 179.6199 64.4804 59.6178 -62.9956 -178.135 -89.0673 90.5308 33.5453 -146.8566 149.4747 -30.9272 19.8782 -161.5497 -102.3826 76.1895 142.6056 -38.8223 179.7836 -0.3251 0.1859 -179.9227 -179.8156 0.1698 -0.2206 179.7649 -179.9906 -0.0564 0.1155 -179.9502 0.1202 -179.8764 -179.8654 0.138 -0.083 179.8893 179.9859 -0.0418 179.9798 0.0105 -0.0236 -179.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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= 12246 NPrTT= 62602 LenC2= 9868 LenP2D= 31155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.25D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00131 0.00280 0.00347 0.00390 0.00541 0.00670 0.00774 0.01512 0.01730 0.01751 0.01823 0.01923 0.01950 0.01984 0.02019 0.02025 0.02059 0.02071 0.02090 0.02098 0.02128 0.02143 0.03495 0.03753 0.03993 0.04146 0.04259 0.04380 0.04702 0.05077 0.05281 0.05375 0.05447 0.05488 0.07351 0.08698 0.08830 0.09201 0.09229 0.12069 0.12556 0.12640 0.12793 0.13009 0.15157 0.15919 0.15999 0.16000 0.16003 0.16030 0.16172 0.17047 0.18879 0.20362 0.21710 0.21832 0.22079 0.22234 0.23296 0.23619 0.24018 0.24577 0.24697 0.24771 0.25015 0.25101 0.25323 0.25563 0.26589 0.28471 0.29204 0.30348 0.30686 0.31118 0.31834 0.32077 0.32100 0.32239 0.32283 0.32395 0.32468 0.32561 0.32706 0.33077 0.34900 0.34950 0.35128 0.35377 0.36374 0.40430 0.41718 0.43333 0.44129 0.44635 0.45350 0.46165 0.46525 0.46898 0.47409 0.48527 0.48684 0.49173 0.49894 0.50236 0.52376 0.86369 1.01229 RFO step: Lambda=-4.53390963D-08. 1 2 3 0.00261199 0.00000322 0.00000000 0.00000152 0.00000006 0.00000006 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 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 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 2.65336 1.88347 2.36342 2.39749 2.64414 1.87762 2.67839 1.86422 2.80691 2.79656 1.94545 2.61841 1.92435 1.92737 2.91824 2.90725 2.10912 2.92494 2.09289 2.08849 2.92774 2.08536 2.11246 2.87473 2.09593 2.08907 2.89743 2.09467 2.08376 2.68139 2.67840 2.65726 2.06974 2.67535 2.07056 2.68379 2.65642 2.07401 1.90337 1.89706 1.95283 2.04264 1.92554 1.94897 2.12627 2.07185 2.08507 1.93222 1.89409 1.94206 1.94819 1.88581 1.86069 2.00452 1.88745 1.90572 1.88284 1.91308 1.86499 1.92137 1.89680 1.96137 1.91387 1.90720 1.86202 1.95519 1.89931 1.88497 1.91976 1.93428 1.86773 1.94384 1.91032 1.92926 1.87204 1.95093 1.85401 2.10126 2.10631 2.07513 2.11459 1.93693 2.23167 2.10480 2.11353 2.06483 2.11059 2.08802 2.08457 2.12217 2.14781 2.01280 2.09642 2.09646 2.09030 2.08325 2.09934 2.10058 1.98861 2.19226 2.10231 0.03798 -3.10373 -3.13780 -0.00017 -3.13256 0.00402 2.65176 -1.48765 0.55433 0.39804 2.54182 -1.69938 3.12481 1.02845 -1.02820 -0.91584 -3.01221 1.21433 -3.11732 0.05414 0.02226 -3.08946 0.98896 -1.11445 -3.13766 -1.12307 3.05670 1.03350 3.11967 1.01626 -1.00695 1.30234 -1.83939 -2.84676 0.29470 -0.79115 2.35031 -2.69066 -0.62359 1.41263 -0.58471 1.48235 -2.76461 1.43988 -2.77624 -0.74001 -3.13670 1.01996 -1.00176 -1.05069 3.10596 1.08425 0.98454 -1.14199 3.11948 -1.49105 1.61632 0.62373 -2.55209 2.68555 -0.49028 0.59638 -2.57557 -1.49352 1.61772 2.76410 -0.40785 3.10699 -0.04232 -0.00098 3.13289 -3.10725 0.03905 0.00062 -3.13626 3.13810 0.00046 0.00402 -3.13362 0.00026 -3.13595 3.13715 0.00094 -0.00034 -3.13720 3.13730 0.00044 -3.13706 -0.00079 -0.00086 3.13541 0.00001 -0.00001 0.00004 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 -0.00006 -0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00024 -0.00001 -0.00007 0.00016 0.00021 -0.00003 -0.00007 0.00004 0.00003 0.00008 -0.00021 0.00013 -0.00006 0.00000 0.00006 0.00001 -0.00005 0.00004 0.00001 -0.00009 0.00008 -0.00005 0.00001 0.00004 -0.00003 -0.00003 0.00007 0.00000 -0.00001 0.00001 0.00009 0.00017 -0.00009 -0.00007 0.00026 0.00031 -0.00042 -0.00034 -0.00028 -0.00063 -0.00056 -0.00050 0.00054 0.00048 0.00047 0.00082 0.00077 0.00076 -0.00010 -0.00029 -0.00008 -0.00027 0.00017 -0.00002 0.00014 0.00032 0.00013 0.00029 0.00012 -0.00007 0.00008 0.00068 0.00077 0.00068 0.00077 0.00070 0.00079 -0.00277 -0.00273 -0.00281 -0.00256 -0.00252 -0.00260 -0.00269 -0.00266 -0.00274 -0.00067 -0.00077 -0.00065 -0.00041 -0.00050 -0.00038 -0.00063 -0.00073 -0.00061 0.00260 0.00266 0.00260 0.00267 0.00255 0.00262 0.00282 0.00301 0.00287 0.00307 0.00270 0.00290 0.00007 0.00009 0.00001 0.00002 -0.00005 -0.00020 0.00001 -0.00014 0.00003 0.00000 0.00001 -0.00001 -0.00005 -0.00007 0.00011 0.00009 -0.00002 -0.00006 0.00001 -0.00004 0.00001 0.00006 0.00003 0.00008 2.65339 1.88344 2.36342 2.39747 2.64410 1.87758 2.67842 1.86423 2.80685 2.79645 1.94544 2.61846 1.92437 1.92739 2.91826 2.90712 2.10909 2.92495 2.09288 2.08857 2.92781 2.08539 2.11249 2.87470 2.09598 2.08907 2.89733 2.09463 2.08375 2.68148 2.67834 2.65727 2.06973 2.67544 2.07056 2.68381 2.65642 2.07400 1.90341 1.89697 1.95282 2.04277 1.92566 1.94896 2.12640 2.07180 2.08498 1.93226 1.89386 1.94207 1.94836 1.88568 1.86084 2.00472 1.88750 1.90559 1.88285 1.91303 1.86489 1.92136 1.89705 1.96136 1.91379 1.90716 1.86190 1.95523 1.89925 1.88499 1.91985 1.93426 1.86765 1.94360 1.91031 1.92920 1.87220 1.95114 1.85398 2.10119 2.10634 2.07516 2.11467 1.93671 2.23180 2.10474 2.11353 2.06489 2.11060 2.08797 2.08461 2.12218 2.14772 2.01288 2.09638 2.09647 2.09033 2.08322 2.09931 2.10065 1.98861 2.19224 2.10232 0.03807 -3.10356 -3.13789 -0.00024 -3.13230 0.00432 2.65134 -1.48799 0.55405 0.39741 2.54126 -1.69988 3.12535 1.02893 -1.02773 -0.91502 -3.01144 1.21509 -3.11742 0.05385 0.02219 -3.08973 0.98913 -1.11447 -3.13752 -1.12275 3.05684 1.03379 3.11979 1.01619 -1.00686 1.30302 -1.83861 -2.84608 0.29547 -0.79045 2.35110 -2.69343 -0.62632 1.40982 -0.58727 1.47983 -2.76721 1.43719 -2.77889 -0.74275 -3.13737 1.01919 -1.00240 -1.05110 3.10546 1.08387 0.98390 -1.14272 3.11887 -1.48845 1.61898 0.62633 -2.54942 2.68809 -0.48766 0.59920 -2.57255 -1.49065 1.62079 2.76680 -0.40495 3.10706 -0.04224 -0.00097 3.13291 -3.10730 0.03885 0.00064 -3.13640 3.13813 0.00046 0.00403 -3.13363 0.00021 -3.13602 3.13726 0.00103 -0.00036 -3.13727 3.13731 0.00040 -3.13705 -0.00073 -0.00083 3.13549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.009428 0.002612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.694246e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 18 19 19 14 34 14 17 18 37 20 38 8 10 26 17 35 36 9 14 21 12 22 23 11 24 25 13 27 28 17 29 30 15 16 18 31 19 32 20 20 33 1.4041 0.9967 1.2507 1.2687 1.3992 0.9936 1.4173 0.9865 1.4854 1.4799 1.0295 1.3856 1.0183 1.0199 1.5443 1.5385 1.1161 1.5478 1.1075 1.1052 1.5493 1.1035 1.1179 1.5212 1.1091 1.1055 1.5333 1.1085 1.1027 1.4189 1.4173 1.4062 1.0953 1.4157 1.0957 1.4202 1.4057 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 18 20 8 8 10 17 17 35 6 6 6 9 9 14 8 8 8 12 12 22 6 6 6 11 11 24 10 10 10 13 13 27 9 9 9 17 17 29 11 11 15 1 1 2 13 13 18 13 13 19 3 3 7 4 4 15 16 16 20 5 5 18 1 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 37 38 10 26 26 35 36 36 9 14 21 14 21 21 12 22 23 22 23 23 11 24 25 24 25 25 13 27 28 27 28 28 17 29 30 29 30 30 15 16 16 2 8 8 18 31 31 19 32 32 7 12 12 15 20 20 20 33 33 18 19 19 109.0552 108.6934 111.8888 117.0347 110.3251 111.668 121.8262 118.708 119.4657 110.7082 108.5234 111.2718 111.6232 108.0491 106.6095 114.8507 108.1427 109.1898 107.8786 109.6115 106.8561 110.0862 108.6784 112.378 109.6569 109.2746 106.6861 112.0239 108.8227 108.0007 109.9943 110.826 107.013 111.3741 109.4535 110.5387 107.26 111.7802 106.2268 120.3931 120.6825 118.896 121.1571 110.9778 127.8651 120.5963 121.0964 118.3059 120.9277 119.6348 119.4369 121.5912 123.0603 115.325 120.1162 120.1182 119.7652 119.3615 120.2834 120.3544 113.9391 125.6071 120.4532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 37 37 38 38 10 10 10 26 26 26 8 8 8 26 26 26 35 35 36 36 6 6 6 14 14 14 21 21 21 6 6 9 9 21 21 8 8 8 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 10 10 27 27 28 28 9 9 29 29 30 30 11 11 16 16 11 11 15 15 13 13 31 31 13 13 32 32 4 4 15 15 16 16 33 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 14 14 18 18 20 20 8 8 8 8 8 8 10 10 10 10 10 10 17 17 17 17 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 8 15 20 18 19 9 14 21 9 14 21 11 24 25 11 24 25 3 12 3 12 12 22 23 12 22 23 12 22 23 1 2 1 2 1 2 17 29 30 17 29 30 17 29 30 13 27 28 13 27 28 13 27 28 15 16 15 16 15 16 3 7 3 7 3 7 18 31 18 31 19 32 19 32 4 20 4 20 20 33 20 33 5 19 5 19 5 18 5 2.176 -177.8308 -179.7826 -0.0097 -179.4825 0.2301 151.9347 -85.2361 31.761 22.8063 145.6355 -97.3674 179.0387 58.9257 -58.9116 -52.4738 -172.5868 69.576 -178.6092 3.1021 1.2757 -177.013 56.6633 -63.8533 -179.7745 -64.3473 175.1362 59.2149 178.7438 58.2273 -57.6939 74.6184 -105.389 -163.1074 16.8852 -45.3298 134.6628 -154.1634 -35.7293 80.9378 -33.5016 84.9326 -158.4004 82.4992 -159.0667 -42.3996 -179.7197 58.4391 -57.3965 -60.2002 177.9586 62.123 56.4097 -65.4315 178.7329 -85.4306 92.6081 35.7371 -146.2241 153.8704 -28.0908 34.1703 -147.5691 -85.5723 92.6884 158.3712 -23.3681 178.0173 -2.425 -0.0562 179.5015 -178.0321 2.2376 0.0356 -179.6946 179.8001 0.0264 0.2303 -179.5434 0.0146 -179.6767 179.7454 0.054 -0.0197 -179.7486 179.754 0.0251 -179.7405 -0.0452 -0.0494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1494999999998 AuxInfo=1/0/N:16,9,19,12,11,10,15,13,8,20,18,17,14,7,6,5,4,3,1,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:38OO1O1OONNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s10;s9;s11;s1s2s8;s13;s13;s3s7s12;s4s15;s16;s5s18s19;s8;s9;s9;s10;s10;s6;s11;s11;s12;s12;s15;s16;s19;s1;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235768 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2.922306 1.780374 0.000000 4.452492 3.232581 2.932824 9.232108 10.255342 2.551563 2.973163 2.694859 2.183386 3.990028 4.522745 1.108453 6.031461 3.224708 6.897502 6.814043 2.141979 8.269480 8.210261 8.846220 3.744294 2.665091 3.073003 4.490157 4.662527 2.302977 4.410626 4.277048 0.000000 4.429874 2.492015 3.338248 10.583234 11.517181 3.654976 2.586368 3.041267 2.192989 5.091791 5.943953 1.102677 7.390657 3.038733 8.282562 8.061076 2.195772 9.613454 9.432822 10.126785 3.992580 3.061909 2.424513 5.340063 5.680843 3.704785 5.990385 5.706897 1.768520 0.000000 6.399703 7.755892 7.587690 2.639074 4.532330 4.541380 9.201780 5.623004 6.541843 3.425935 2.779964 7.256621 2.195055 6.627917 1.095259 3.445738 7.938335 2.153477 3.925682 3.427414 5.417188 6.137076 7.406178 4.090219 2.959640 4.430279 2.552192 3.784116 6.680201 8.095332 0.000000 5.059512 6.506114 8.817789 5.314589 4.676269 4.597588 9.455902 5.710795 7.038991 3.518508 2.758793 7.314198 2.178351 5.697469 3.436761 1.095692 8.514441 3.915386 2.174761 3.426026 5.955694 7.318969 7.866392 3.135327 4.166843 5.136458 3.721571 2.485597 6.498216 7.659023 4.357122 0.000000 6.947310 8.736728 11.034662 4.617379 2.793108 6.789880 11.870619 7.809906 9.213716 5.470166 4.738183 9.675360 3.458078 7.833844 3.928273 2.185393 10.853007 3.449331 1.097518 2.177128 7.801537 9.389886 9.982108 5.057433 5.728759 7.298639 5.539307 4.801068 8.910548 10.059318 5.023159 2.507692 0.000000 0.996690 2.380330 7.283696 8.918656 8.965035 3.856914 7.336940 3.294726 4.498487 4.002151 5.181470 5.055856 5.879394 1.969430 6.906863 5.885955 6.572866 7.788942 6.904695 7.783485 3.488708 5.384973 4.592411 3.182411 4.541955 4.852339 6.012362 5.056641 5.003588 4.778320 7.239762 5.373358 7.211452 0.000000 6.747968 4.725865 3.237238 12.242509 13.336285 5.551138 1.018324 5.188867 4.018783 7.022784 7.593432 2.631178 9.107346 5.363844 9.946024 9.852667 2.108324 11.330237 11.258340 11.926097 6.104055 4.453894 4.185472 7.435175 7.602716 5.263376 7.395306 7.272347 3.081535 2.329757 9.646517 9.447353 11.909349 7.054680 0.000000 7.881137 6.089416 2.547033 12.430671 13.826650 6.198591 1.019919 5.934391 4.562206 7.639405 8.113125 3.406601 9.620410 6.491896 10.264402 10.548059 2.077927 11.669632 11.931049 12.435416 6.718673 4.576490 4.770796 8.252484 8.058265 5.649837 7.685407 7.939118 3.864297 3.600269 9.793512 10.291669 12.687799 8.343024 1.760400 0.000000 8.832367 10.654784 11.169204 0.993592 2.147864 7.794162 12.760807 8.754177 9.885653 6.418878 5.773207 10.702047 4.412255 9.481024 3.244513 4.632546 11.497729 1.958622 3.847357 2.447225 8.366067 9.559818 10.641608 6.612751 5.924877 7.900678 5.904980 6.554742 10.115646 11.445157 3.601819 5.709166 4.558592 9.500542 13.149321 13.383519 0.000000 8.745884 10.698730 12.459255 3.683604 0.986505 8.417742 13.620886 9.399109 10.765952 6.977397 6.267590 11.419762 4.760238 9.659127 4.437455 4.011558 12.484111 3.236553 2.613484 2.006136 9.171412 10.748709 11.511371 6.739322 6.874515 8.802333 6.828313 6.646944 10.719401 11.937287 5.367373 4.748750 2.482528 9.128751 13.790093 14.376962 3.108314 0.000000 0.6413472 0.1058796 0.0965196 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= 221 222 222 222 222 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 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= 12246 NPrTT= 62602 LenC2= 9848 LenP2D= 31030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.58D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -990.120822253922 -990.094848661946 0.025973591976 -990.452869682276 -0.358021020330 -990.355807739179 0.097061943097 -990.546770768483 -0.190963029305 -990.578190361495 -0.031419593011 -990.578919653769 -0.000729292274 -990.579105242944 -0.000185589175 -990.579132671249 -0.000027428306 -990.578841478435 0.000291192814 -990.578840772137 0.000000706298 -990.578842219622 -0.000001447485 -990.578842358177 -0.000000138554 -990.578842415177 -0.000000057000 -990.578842418206 -0.000000003029 -990.578842418493 -0.000000000287 -990.578842418533 -0.000000000040 -990.578842418503 0.000000000030 -990.578842419 18 9.867785005562e+02 -5.280485225902e+03 1.821868236294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.37749013e-01 1.31754810e+00 -1.09176273e+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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025411712 0.012858371 0.012579892 0.051767341 0.007627556 -0.048990777 -0.001380366 -0.035405892 0.059556462 -0.023685879 -0.008861432 0.015305124 -0.024209981 0.003877839 0.004600532 -0.006476708 0.005928423 0.013839824 -0.004788644 0.003649579 0.001403650 0.005341348 0.000772775 0.001626479 -0.001794026 -0.001758256 0.008233266 0.007418481 0.003253846 -0.012874849 0.002970283 -0.000978439 -0.006862646 -0.001593872 0.008670589 -0.011536517 0.006364417 -0.008442944 -0.003165245 -0.035170796 -0.005729726 0.043851778 0.000818029 0.004105906 -0.003087039 0.001920116 0.006076813 -0.005185065 0.013008195 0.021750351 -0.053684999 0.006476654 0.006544315 -0.006599704 0.001577059 0.002072877 -0.001247184 0.010997760 -0.008719622 0.003743950 0.001824848 -0.003446702 -0.009138245 -0.000616735 0.003122573 -0.003591110 -0.001647188 -0.000339183 -0.002163544 0.001792887 -0.007974921 0.000028719 0.000577878 -0.001215415 0.002341867 0.001121882 -0.004460529 -0.000274615 0.000549271 0.000359249 0.003392437 0.000688585 0.002524248 0.004998529 0.001275520 -0.000819221 0.002786171 0.000437950 -0.007555670 0.003585195 0.000846214 -0.003252477 0.001697965 0.003044150 0.001615746 -0.003255238 -0.004085336 0.005250126 -0.003222595 0.003465086 -0.001078572 -0.002791049 -0.003571445 0.010160911 -0.011663222 0.005576652 -0.008165590 0.005520869 0.006384677 -0.001135049 -0.001162756 -0.001812594 -0.000882451 0.001403690 0.059556462 0.013729716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -990.595309300115 -990.595332694960 -0.000023394845 -990.595332513546 0.000000181414 -990.595332791470 -0.000000277924 -990.595332823961 -0.000000032492 -990.595332832553 -0.000000008592 -990.595332832714 -0.000000000161 -990.595332832753 -0.000000000039 -990.595332832775 -0.000000000022 -990.595332833 9 9.859649306233e+02 -5.253039079373e+03 1.808634805469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815479 -18.807890 -18.785019 -18.771907 -18.728989 -14.021098 -13.990929 -10.038890 -10.001918 -9.969384 -9.964558 -9.951919 -9.917910 -9.914498 -9.912778 -9.903896 -9.903039 -9.901993 -9.901216 -9.898493 -1.021080 -0.987185 -0.958332 -0.940662 -0.940118 -0.835269 -0.824679 -0.779097 -0.728004 -0.701720 -0.677291 -0.667472 -0.634984 -0.599941 -0.580452 -0.557570 -0.540890 -0.536773 -0.516384 -0.502804 -0.488838 -0.473487 -0.452266 -0.442156 -0.437508 -0.429254 -0.424814 -0.408557 -0.406712 -0.399604 -0.386768 -0.379457 -0.376332 -0.369705 -0.357099 -0.352610 -0.346035 -0.344631 -0.328812 -0.323839 -0.318958 -0.310777 -0.309690 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85934 0.95474 0.89362 1.16801 1.04437 1.22902 0.40159 0.26614 0.47109 1.13253 0.85917 0.97672 0.85010 1.09850 1.24333 1.03653 0.29884 0.41213 0.32644 1.13252 0.85921 0.97277 0.85212 1.22373 1.10213 1.05313 0.44158 0.30697 0.32884 1.13230 0.85945 0.94783 0.90025 1.05007 1.22892 1.17767 0.25315 0.46504 0.42484 1.13225 0.85954 0.93962 0.90115 1.01768 1.21891 1.22880 0.28677 0.44101 0.46288 1.15933 0.83103 0.82709 0.78474 0.90768 0.94608 1.19434 0.11066 0.16535 0.43480 1.15915 0.83128 0.82742 0.72603 1.02405 1.03056 1.08156 0.28163 0.28391 0.37273 1.17434 0.81408 0.73000 0.60767 0.87880 0.83111 0.89086 0.01325 0.04885 0.12926 1.17426 0.81421 0.71975 0.66978 0.86340 0.92383 0.88199 0.09842 0.19738 0.12844 1.17435 0.81421 0.73345 0.62960 0.77381 0.94095 0.90893 0.02273 0.18776 0.17814 1.17425 0.81416 0.72070 0.70180 0.86299 0.90529 0.91123 0.10983 0.18498 0.19724 1.17422 0.81422 0.72320 0.65533 0.90866 0.88860 0.89345 0.19532 0.13690 0.15222 1.17440 0.81401 0.75401 0.39011 0.89573 0.83732 0.84669 -0.15273 -0.03848 -0.07932 1.17476 0.81388 0.81705 0.23716 0.77729 0.86352 0.75883 0.08046 0.11205 0.16179 1.17432 0.81404 0.74568 0.56017 0.89640 0.86866 0.87170 0.14545 0.23498 0.20629 1.17436 0.81409 0.74789 0.55157 0.89866 0.85046 0.86961 0.11273 0.19576 0.21632 1.17463 0.81410 0.79321 0.24852 0.81791 0.86291 0.77045 0.09448 0.11012 0.08540 1.17440 0.81398 0.77077 0.31167 0.92221 0.83017 0.79748 0.00062 0.10534 0.09147 1.17433 0.81414 0.74443 0.52376 0.91698 0.85826 0.85889 0.09605 0.19828 0.14894 1.17437 0.81402 0.76462 0.33213 0.74159 0.90164 0.90925 0.00614 0.12467 0.10518 0.51173 0.24653 0.50639 0.23371 0.51276 0.25844 0.51400 0.23304 0.51323 0.27990 0.50295 0.21933 0.51288 0.28915 0.51166 0.26111 0.50574 0.23734 0.50973 0.22945 0.51135 0.23148 0.51579 0.24906 0.51306 0.26901 0.47275 0.15469 0.49252 0.19018 0.48831 0.17893 0.47292 0.14406 0.47945 0.14886 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 O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.420301 -0.234298 -0.272991 -0.439515 -0.488607 -0.361108 -0.618326 -0.118226 -0.471472 -0.363926 -0.582463 -0.542130 0.558267 0.203241 -0.517692 -0.431460 0.228284 0.181907 -0.334056 0.126388 0.241734 0.259900 0.228794 0.252963 0.206864 0.277727 0.197966 0.227227 0.256927 0.260821 0.257168 0.235143 0.217932 0.372558 0.317301 0.332755 0.383013 0.371690 0.00000 -4.13375073e-01 1.44959621e+00 -1.19655987e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0507 3.6845 -3.0414 4.8918 -85.8671 -122.4804 -118.1090 -9.8727 -2.8602 3.7800 22.9517 -13.6616 -9.2902 -9.8727 -2.8602 3.7800 -52.1358 86.9977 -0.7485 -35.1465 62.3100 -127.7409 7.1187 17.7726 -21.0738 49.6210 -8110.0859 -1421.8776 -585.2017 -718.1333 -316.8340 40.9509 97.7660 79.8011 79.7488 -2293.5347 -1895.7131 -373.2364 175.8267 -0.7995 -32.7488 0 -990.5953328 6.85E-9 1.794E-5 17.0640504,-10.1570342,-6.9070162,-7.3401045,-2.1264957,2.8103171 C01 [X(C13H18N2O5)] -0.4133751 1.4495962 -1.1965599 @ -0.000014234 0.000000857 0.000005702 0.000041007 -0.000004100 -0.000018709 0.000008434 0.000014489 -0.000016435 -0.000012005 0.000008608 -0.000005578 -0.000009263 0.000004802 0.000001435 -0.000013700 0.000038359 0.000087542 -0.000011630 0.000021685 -0.000004269 -0.000021883 -0.000030376 -0.000023114 -0.000016116 -0.000018097 -0.000012957 0.000068483 -0.000002568 -0.000037537 -0.000017987 0.000003037 0.000011729 0.000012484 -0.000005470 0.000001470 0.000008964 0.000020864 -0.000025809 -0.000012425 0.000008843 -0.000005517 -0.000002076 -0.000019956 0.000032757 0.000018675 -0.000014801 -0.000013021 -0.000032026 -0.000022118 0.000051791 -0.000025621 -0.000005289 0.000016825 -0.000020530 0.000006976 0.000003227 -0.000005364 -0.000004538 0.000002646 0.000009715 -0.000005893 -0.000009648 -0.000005129 0.000004739 -0.000000504 0.000005929 0.000004852 0.000008213 -0.000021349 -0.000001692 0.000000508 -0.000001992 0.000002679 0.000010839 0.000001055 0.000004771 -0.000019021 0.000004487 -0.000013428 -0.000005550 -0.000000448 0.000007561 -0.000002213 -0.000002493 0.000002834 0.000001377 -0.000007973 0.000004351 -0.000009593 0.000002896 0.000000514 0.000002716 0.000005340 0.000003446 -0.000002659 0.000001280 0.000004571 -0.000006762 -0.000006705 -0.000007835 0.000001087 0.000015181 0.000007101 -0.000012704 0.000013878 -0.000017315 0.000002886 0.000039013 0.000002405 -0.000010743 0.000004130 -0.000004872 -0.000000408 264.1494999999998 AuxInfo=1/0/N:16,9,19,12,11,10,15,13,8,20,18,17,14,7,6,5,4,3,1,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:38OO1O1OONNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s10;s9;s11;s1s2s8;s13;s13;s3s7s12;s4s15;s16;s5s18s19;s8;s9;s9;s10;s10;s6;s11;s11;s12;s12;s15;s16;s19;s1;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000194012 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1494999999998 0 1 AuxInfo=1/0/N:16,9,19,12,11,10,15,13,8,20,18,17,14,7,6,5,4,3,1,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:38OO1O1OONNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s10;s9;s11;s1s2s8;s13;s13;s3s7s12;s4s15;s16;s5s18s19;s8;s9;s9;s10;s10;s6;s11;s11;s12;s12;s15;s16;s19;s1;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14529.inp" -scrdir="/scratch/" chk=000194012-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194012 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000173 0.000044 0.067852 0.028007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.072015e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1467.8439462259 236 552 236 75 75 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 0 264.1494999999998 AuxInfo=1/0/N:16,9,19,12,11,10,15,13,8,20,18,17,14,7,6,5,4,3,1,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:38OO1O1OONNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s10;s9;s11;s1s2s8;s13;s13;s3s7s12;s4s15;s16;s5s18s19;s8;s9;s9;s10;s10;s6;s11;s11;s12;s12;s15;s16;s19;s1;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313605 0.000000 6.580528 5.414099 0.000000 8.192340 9.916203 10.198069 0.000000 8.484324 10.409444 11.820168 2.698759 0.000000 3.006342 3.378428 4.457433 6.947641 7.924155 0.000000 6.899692 5.077917 2.317597 11.826139 13.103954 5.357346 0.000000 2.425902 2.508590 4.259444 7.924670 8.917723 1.485352 5.044728 0.000000 3.767575 2.930836 2.907435 8.996087 10.229836 2.492636 3.732272 1.544268 0.000000 3.144229 4.354577 5.766316 5.621674 6.478181 1.479877 6.822405 2.528743 3.807430 0.000000 4.455433 5.488779 6.330248 4.982226 5.765637 2.482975 7.370570 3.864947 4.926948 1.549292 0.000000 4.507144 3.033303 2.466333 9.805495 10.930250 3.025965 2.467442 2.605666 1.547812 4.503744 5.293432 0.000000 5.220678 6.661009 7.755122 3.731573 4.245514 3.840158 8.884406 5.070320 6.265236 2.545992 1.521240 6.767856 0.000000 1.404096 1.250666 5.317199 8.740536 9.320199 2.454597 5.507880 1.538450 2.550009 3.248298 4.535667 3.147322 5.631851 0.000000 6.161203 7.680869 8.181657 2.430955 3.685772 4.652765 9.602214 5.783195 6.881528 3.351661 2.551797 7.545067 1.418930 6.565628 0.000000 5.429922 7.013985 8.859421 4.218914 3.774938 4.698201 9.753839 5.844908 7.164986 3.419225 2.554113 7.590598 1.417346 6.069868 2.442511 0.000000 5.994200 4.500884 1.268696 10.555565 11.926244 4.200172 1.385602 3.898336 2.544885 5.639737 6.264732 1.533256 7.753485 4.641861 8.383742 8.708923 0.000000 7.116900 8.834346 9.568096 1.399218 2.378943 5.967141 11.001526 7.022579 8.192855 4.585885 3.846603 8.909604 2.453927 7.700131 1.406162 2.819703 9.779100 0.000000 6.500672 8.268491 10.165953 3.728606 2.510963 6.013390 11.144896 7.083700 8.443298 4.646386 3.859513 8.958702 2.464909 7.290089 2.830767 1.415737 10.070601 2.452897 0.000000 7.262358 9.091998 10.475501 2.443164 1.417344 6.544367 11.704444 7.592568 8.891466 5.116441 4.354260 9.539588 2.833456 8.015975 2.444812 2.435558 10.543402 1.420201 1.405718 0.000000 2.541949 3.239559 4.826460 7.555668 8.649443 2.157502 5.884796 1.116098 2.167593 2.656401 4.147659 3.540223 5.121005 2.143394 5.627442 5.936971 4.670185 6.771620 7.041329 7.401588 0.000000 4.555389 4.017402 2.413596 8.630187 10.128758 2.752898 3.922239 2.162513 1.107512 3.924577 4.927370 2.162137 6.226880 3.490677 6.640233 7.293802 2.574042 7.964319 8.528811 8.816842 2.460188 0.000000 3.964230 2.960451 3.376277 9.771924 10.987975 3.440731 3.973012 2.174435 1.105181 4.640578 5.892444 2.182993 7.159127 2.780247 7.743667 8.007351 2.978701 9.004719 9.243043 9.684347 2.471675 1.777035 0.000000 2.435376 4.076677 6.543459 5.929410 6.366474 2.110407 7.365604 2.776280 4.254996 1.103527 2.183647 4.958319 2.795880 2.968647 3.765176 3.224634 6.261346 4.793428 4.390388 5.048372 2.846117 4.593069 4.938330 0.000000 3.608895 4.989389 5.945379 5.095443 6.271244 2.167788 7.295808 2.840090 4.030112 1.117869 2.189367 5.005886 2.765778 3.790835 3.093297 3.805100 6.013881 4.264038 4.817128 4.998271 2.535919 3.927268 4.758215 1.782077 0.000000 4.003309 4.068474 3.748817 6.994392 8.235378 1.029490 4.912325 2.080484 2.480916 2.091635 2.656807 2.838270 4.092262 3.289631 4.737264 5.135551 3.692527 6.121250 6.446141 6.855603 2.706297 2.392492 3.552394 2.981786 2.552944 0.000000 5.219565 5.976856 5.804260 5.025913 6.223814 2.709332 7.046139 4.124369 4.894432 2.176984 1.109116 5.188400 2.167516 5.065492 2.714624 3.401184 5.915043 4.094124 4.590553 4.857480 4.427626 4.680513 5.926212 3.090873 2.544642 2.442521 0.000000 4.481128 5.256887 6.456843 5.832911 6.275125 2.686699 7.167405 4.093325 5.105595 2.163554 1.105486 5.182848 2.175332 4.492886 3.429964 2.699573 6.211047 4.604588 4.098936 4.866108 4.611258 5.275340 6.090703 2.506163 3.089402 2.922306 1.780374 0.000000 4.452492 3.232581 2.932825 9.232108 10.255342 2.551563 2.973163 2.694859 2.183386 3.990028 4.522745 1.108453 6.031460 3.224708 6.897502 6.814043 2.141980 8.269480 8.210261 8.846220 3.744294 2.665091 3.073003 4.490157 4.662527 2.302976 4.410625 4.277047 0.000000 4.429875 2.492014 3.338248 10.583234 11.517182 3.654976 2.586368 3.041267 2.192989 5.091792 5.943953 1.102677 7.390656 3.038733 8.282562 8.061076 2.195773 9.613454 9.432821 10.126785 3.992580 3.061909 2.424513 5.340064 5.680843 3.704785 5.990386 5.706897 1.768521 0.000000 6.399703 7.755892 7.587690 2.639074 4.532330 4.541380 9.201780 5.623004 6.541843 3.425936 2.779964 7.256621 2.195055 6.627917 1.095259 3.445738 7.938335 2.153477 3.925682 3.427414 5.417188 6.137076 7.406177 4.090218 2.959640 4.430279 2.552192 3.784116 6.680200 8.095332 0.000000 5.059513 6.506114 8.817790 5.314589 4.676269 4.597588 9.455902 5.710795 7.038992 3.518508 2.758794 7.314198 2.178351 5.697469 3.436761 1.095692 8.514442 3.915386 2.174760 3.426026 5.955694 7.318970 7.866392 3.135327 4.166844 5.136459 3.721571 2.485597 6.498216 7.659023 4.357122 0.000000 6.947311 8.736729 11.034662 4.617378 2.793109 6.789880 11.870619 7.809906 9.213717 5.470166 4.738183 9.675360 3.458078 7.833845 3.928273 2.185393 10.853008 3.449331 1.097517 2.177127 7.801537 9.389887 9.982108 5.057433 5.728760 7.298639 5.539307 4.801068 8.910548 10.059318 5.023159 2.507692 0.000000 0.996690 2.380330 7.283697 8.918656 8.965036 3.856914 7.336940 3.294725 4.498487 4.002151 5.181471 5.055856 5.879394 1.969430 6.906864 5.885955 6.572866 7.788943 6.904695 7.783485 3.488708 5.384973 4.592411 3.182412 4.541955 4.852340 6.012362 5.056641 5.003588 4.778320 7.239762 5.373358 7.211452 0.000000 6.747968 4.725864 3.237238 12.242509 13.336285 5.551138 1.018324 5.188867 4.018782 7.022784 7.593432 2.631178 9.107346 5.363843 9.946024 9.852667 2.108324 11.330237 11.258340 11.926097 6.104054 4.453894 4.185472 7.435175 7.602716 5.263375 7.395306 7.272347 3.081535 2.329756 9.646517 9.447353 11.909349 7.054680 0.000000 7.881138 6.089416 2.547033 12.430671 13.826651 6.198592 1.019920 5.934391 4.562207 7.639406 8.113126 3.406602 9.620411 6.491896 10.264403 10.548060 2.077927 11.669633 11.931050 12.435417 6.718673 4.576491 4.770797 8.252485 8.058265 5.649837 7.685408 7.939119 3.864298 3.600270 9.793513 10.291670 12.687800 8.343024 1.760401 0.000000 8.832367 10.654784 11.169203 0.993591 2.147863 7.794162 12.760807 8.754177 9.885653 6.418878 5.773206 10.702046 4.412254 9.481024 3.244512 4.632546 11.497729 1.958621 3.847357 2.447225 8.366066 9.559817 10.641607 6.612750 5.924877 7.900678 5.904979 6.554742 10.115645 11.445156 3.601818 5.709166 4.558592 9.500542 13.149320 13.383519 0.000000 8.745884 10.698730 12.459255 3.683604 0.986506 8.417742 13.620886 9.399109 10.765953 6.977397 6.267590 11.419761 4.760238 9.659127 4.437455 4.011558 12.484111 3.236553 2.613485 2.006136 9.171412 10.748710 11.511370 6.739321 6.874516 8.802333 6.828313 6.646944 10.719400 11.937287 5.367373 4.748750 2.482527 9.128751 13.790093 14.376963 3.108314 0.000000 C13H18N2O5 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 0 264.1494999999998 AuxInfo=1/0/N:16,9,19,12,11,10,15,13,8,20,18,17,14,7,6,5,4,3,1,2/CRV:1.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:38OO1O1OONNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s10;s9;s11;s1s2s8;s13;s13;s3s7s12;s4s15;s16;s5s18s19;s8;s9;s9;s10;s10;s6;s11;s11;s12;s12;s15;s16;s19;s1;s7;s7;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6413471 0.1058796 0.0965196 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= 12246 NPrTT= 62602 LenC2= 9848 LenP2D= 31030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.58D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 221 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -990.141543278830 -990.033165212838 0.108378065992 -990.434263647220 -0.401098434382 -990.346988134139 0.087275513081 -990.540392188788 -0.193404054649 -990.593562125808 -0.053169937019 -990.594812877348 -0.001250751540 -990.595129587817 -0.000316710469 -990.595220673396 -0.000091085578 -990.595224701265 -0.000004027869 -990.595288985015 -0.000064283750 -990.595289057545 -0.000000072530 -990.595289265327 -0.000000207782 -990.595289379010 -0.000000113683 -990.595289412715 -0.000000033705 -990.595289414601 -0.000000001886 -990.595289414673 -0.000000000072 -990.595289414707 -0.000000000034 -990.595289414727 -0.000000000020 -990.595289415 19 9.859651847009e+02 -5.253039515647e+03 1.808635095306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729777. 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= 27966 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= 1.21D-14 1.00D-09 XBig12= 3.49D+02 8.65D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.45D+02 2.95D+00. 114 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.34D-01 5.04D-02. 114 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 2.80D-04 1.29D-03. 75 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 2.89D-08 1.69D-05. 8 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.96D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 7.63D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.456 7.304 156.312 -19.672 23.240 125.370 376.267 -0.208 288.972 -59.890 77.458 235.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2695.500S 2017-10-21T17:13:25.000+02:00 -18.81549 -18.80789 -18.78501 -18.77190 -18.72899 -14.02110 -13.99093 -10.03889 -10.00192 -9.96938 -9.96455 -9.95192 -9.91791 -9.91449 -9.91276 -9.90389 -9.90303 -9.90199 -9.90120 -9.89849 -1.02108 -0.98718 -0.95833 -0.94066 -0.94012 -0.83527 -0.82468 -0.77909 -0.72800 -0.70172 -0.67729 -0.66747 -0.63498 -0.59994 -0.58045 -0.55757 -0.54089 -0.53677 -0.51638 -0.50280 -0.48884 -0.47348 -0.45226 -0.44215 -0.43751 -0.42925 -0.42481 -0.40855 -0.40671 -0.39960 -0.38677 -0.37946 -0.37633 -0.36970 -0.35710 -0.35261 -0.34603 -0.34463 -0.32881 -0.32384 -0.31895 -0.31077 -0.30969 -0.30801 -0.30321 -0.29640 -0.29410 -0.28076 -0.27603 -0.23921 -0.22779 -0.21246 -0.20002 -0.18535 -0.17791 -0.05884 -0.03428 -0.02229 -0.01908 0.01037 0.03376 0.05391 0.06724 0.07190 0.08749 0.09235 0.10037 0.10300 0.10771 0.12144 0.12561 0.13284 0.13942 0.14263 0.14584 0.15127 0.15484 0.15987 0.16681 0.17077 0.17154 0.18489 0.19069 0.20209 0.20513 0.20870 0.21766 0.22011 0.22922 0.23026 0.23745 0.24622 0.25337 0.27449 0.27825 0.28701 0.28911 0.30535 0.31016 0.31705 0.32349 0.32527 0.33132 0.33918 0.34343 0.35637 0.36641 0.36864 0.37623 0.37929 0.38584 0.39601 0.40004 0.40186 0.40648 0.40963 0.41382 0.42471 0.43022 0.43784 0.44965 0.46106 0.47016 0.47738 0.48376 0.49121 0.50199 0.50526 0.50807 0.51375 0.52206 0.54133 0.56069 0.56156 0.56933 0.59617 0.62462 0.62660 0.64122 0.64809 0.68037 0.68430 0.69912 0.70798 0.71239 0.74044 0.74980 0.76518 0.77538 0.77919 0.79333 0.79678 0.81033 0.82188 0.82344 0.83485 0.86107 0.86915 0.87669 0.89724 0.90715 0.91331 0.92207 0.93452 0.96066 0.96901 0.97664 0.98617 0.99602 1.01200 1.02030 1.05386 1.06886 1.07531 1.09667 1.10264 1.11153 1.12534 1.14807 1.16192 1.18576 1.21488 1.23219 1.29003 1.30727 1.31371 1.34733 1.36174 1.40036 1.43093 1.51565 1.58555 1.68205 1.69821 1.72136 1.74915 22.29326 22.37071 22.44897 22.51955 22.55731 22.57761 22.60263 22.62808 22.64589 22.66737 22.67572 22.70055 22.78129 31.44673 31.51499 41.45028 41.50125 41.52956 41.53367 41.55720 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 O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.420294 -0.234294 -0.272968 -0.439533 -0.488575 -0.361036 -0.618330 -0.118250 -0.471591 -0.364074 -0.582320 -0.541832 0.558565 0.203205 -0.517780 -0.431529 0.228122 0.181958 -0.334132 0.126318 0.241717 0.259923 0.228827 0.253005 0.206844 0.277737 0.197917 0.227180 0.256900 0.260757 0.257163 0.235126 0.217925 0.372564 0.317308 0.332777 0.383015 0.371688 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 O O O O O N N C C C C C C C C C C C C C -0.047730 -0.234294 -0.272968 -0.056518 -0.116887 -0.083300 0.031755 0.123467 0.017159 0.095774 -0.157223 -0.024175 0.558565 0.203205 -0.260617 -0.196404 0.228122 0.181958 -0.116208 0.126318 0.00000 3.79745332e-01 1.62623285e+00 9.56483190e-01 2.37456331e+02 7.30374748e+00 1.56312000e+02 -1.96719468e+01 2.32403361e+01 1.25370029e+02 -10.3589 -2.2407 -0.0006 0.0006 0.0008 2.5384 7.4619 16.0004 21.7303 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 2.0640 15.7927 21.3140 32.5234 36.7427 42.9583 61.5301 95.5647 107.4128 132.0810 156.2839 181.7533 208.4837 211.6721 253.0459 264.3311 276.8232 290.2432 297.4514 317.1803 357.8416 397.9984 423.8659 436.9156 448.1008 483.4044 494.6276 508.0118 525.7319 535.2880 568.7286 580.4574 593.9085 617.1646 638.5526 661.4899 668.0115 708.4073 713.9372 742.7825 762.5085 787.4076 792.8817 798.2934 817.9120 879.9802 898.5949 910.9632 927.9374 953.5131 992.1120 1029.7755 1033.5865 1043.5811 1056.8482 1072.9398 1087.5446 1107.0500 1141.1911 1146.8364 1152.9520 1172.6690 1179.3799 1200.4893 1235.2200 1239.8637 1254.5920 1269.1313 1272.0954 1276.0361 1282.7572 1305.0697 1317.4658 1346.9895 1349.8803 1366.3660 1379.5414 1405.8492 1447.7246 1465.6760 1469.1985 1475.2468 1480.4616 1497.5161 1503.5192 1594.2331 1610.1003 1631.5902 1639.4410 1660.7124 2880.3177 2895.3804 2977.4850 2991.3704 2998.9831 3041.3974 3053.1671 3062.2654 3078.6537 3117.4047 3144.7103 3151.4522 3434.7226 3495.2467 3517.0555 3527.2892 3624.8767 3674.3337 5.6545 6.7843 4.8860 6.2620 7.8842 5.8461 3.6264 3.2469 3.8070 3.0085 4.1253 4.6092 3.9851 5.1159 1.3159 2.9213 4.7001 3.8651 3.1024 5.1112 3.6982 4.3573 2.6012 3.2708 3.5167 1.1140 2.2985 2.2900 1.5673 2.7001 5.4715 2.2191 1.8258 1.8933 2.0411 1.8253 3.6387 4.0039 3.7296 4.1839 4.1209 1.3976 1.6145 1.3619 3.4397 1.5241 3.0027 1.3508 2.8885 2.4707 2.7587 2.1972 2.1491 3.2132 2.0291 2.0872 2.1631 2.6842 1.2212 2.6303 1.8996 1.1642 1.4056 1.3396 1.4619 1.8096 1.5521 1.8568 1.3073 1.3729 1.4624 1.4744 1.5709 1.6925 1.5497 1.5421 1.9373 5.4862 1.1375 2.6270 1.2037 1.1000 1.1602 1.0950 3.2476 1.4731 7.0485 6.7760 3.3241 8.3172 1.0717 1.0816 1.0632 1.0643 1.0623 1.0923 1.0982 1.0947 1.0983 1.0880 1.0951 1.0932 1.0746 1.0638 1.0445 1.0648 1.0666 1.1044 0.0000 0.0010 0.0013 0.0039 0.0063 0.0064 0.0081 0.0175 0.0259 0.0309 0.0594 0.0897 0.1021 0.1351 0.0496 0.1203 0.2122 0.1918 0.1617 0.3030 0.2790 0.4067 0.2753 0.3679 0.4160 0.1534 0.3313 0.3482 0.2552 0.4558 1.0427 0.4405 0.3794 0.4249 0.4903 0.4706 0.9567 1.1839 1.1200 1.3600 1.4117 0.5105 0.5980 0.5114 1.3558 0.6953 1.4285 0.6604 1.4654 1.3235 1.5999 1.3728 1.3527 2.0618 1.3353 1.4157 1.5074 1.9382 0.9370 2.0382 1.4877 0.9433 1.1519 1.1375 1.3142 1.6390 1.4393 1.7621 1.2464 1.3171 1.4178 1.4795 1.6065 1.8092 1.6637 1.6963 2.1723 6.3885 1.4047 3.3249 1.5309 1.4106 1.4982 1.4468 4.3255 2.2060 10.7659 10.6279 5.2639 13.5150 5.2385 5.3423 5.5534 5.6114 5.6291 5.9532 6.0318 6.0482 6.1331 6.2294 6.3806 6.3967 7.4694 7.6568 7.6126 7.8058 8.2574 8.7847 0.8814 1.1423 0.6636 6.3770 7.3100 1.5631 0.2786 7.1021 4.0334 1.8660 0.7856 1.8875 8.7176 12.3333 127.2276 41.6976 7.2226 1.9711 4.1974 3.7439 7.5518 1.2937 4.0031 22.1454 11.5528 124.0022 34.6256 64.3363 132.6968 46.4989 1.4390 93.0479 20.7348 58.0509 42.0257 65.0768 24.7794 39.6665 19.9769 5.3593 30.6957 35.8590 10.4923 9.5426 1.8898 16.5274 11.5666 0.5533 22.5036 10.9064 18.4702 88.2247 46.8822 91.7031 9.6680 192.0449 16.8539 90.2088 7.6224 54.5805 57.7576 13.4539 67.7026 0.9114 16.2482 54.1686 15.4349 131.4321 20.5856 13.0476 74.3140 8.2751 29.5468 58.6133 68.3522 50.6613 50.1149 4.3877 5.5636 8.3444 34.4548 8.7983 1.3182 13.0458 131.9988 64.9204 43.6048 1.4052 267.9417 245.2158 76.2721 54.1177 35.2893 2.4148 29.1157 9.6955 9.0958 23.3063 20.8887 16.9714 16.2129 1.1439 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