Gaussian 09 GINC-KIMIK2123 CBGUSER 000029269 EM64L-G09RevD.01 3-May-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 214.11399999999992 0 1 AuxInfo=1/0/N:8,9,10,11,13,12,14,15,16,6,7,5,1,2,3,4/CRV:8.3,9.3,14.1,16.1/rA:35OO1OO1NNNCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s6s10;s5;s7s13;s1s2s12;s3s4s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s5;s13;s13;s14;s6;s6;s7;s7;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6550.inp" -scrdir="/scratch/" chk=000029269.chk nprocshared=8 mem=31GB #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 000029269 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 16 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 2 2 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 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 34 15 16 35 16 11 13 26 12 30 31 14 32 33 9 10 17 18 11 19 20 12 21 22 23 24 15 25 14 27 28 16 29 1.356 0.9808 1.2257 1.36 0.981 1.224 1.4583 1.4561 1.0196 1.4636 1.0192 1.0191 1.4623 1.0197 1.0199 1.5308 1.5347 1.0967 1.0971 1.5288 1.0972 1.0971 1.534 1.0985 1.0977 1.0968 1.0967 1.5148 1.0962 1.5338 1.0975 1.098 1.5194 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 11 11 13 12 12 30 14 14 32 9 9 9 10 10 17 8 8 8 11 11 19 8 8 8 12 12 21 5 5 5 9 9 23 6 6 6 10 10 15 5 5 5 14 14 27 7 7 7 13 13 16 1 1 2 3 3 4 1 3 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 34 35 13 26 26 30 31 31 32 33 33 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 15 25 15 25 25 14 27 28 27 28 28 13 16 29 16 29 29 2 12 12 4 14 14 111.9283 111.8435 110.8842 109.7605 109.8015 110.0079 110.0145 106.7126 109.4584 109.8961 105.7272 113.5794 108.7941 109.1259 109.4039 108.8965 106.8219 111.0494 109.3044 109.3898 109.9194 109.9337 107.1589 114.7128 109.1202 108.4723 109.5758 108.8933 105.6744 110.3243 110.226 109.9527 109.3462 109.0607 107.8835 111.3706 107.6532 107.7053 113.0233 109.6828 107.1795 111.125 110.1397 109.1115 109.2346 109.4228 107.7394 110.0337 106.3188 107.8253 112.9287 110.9791 108.5269 122.6826 114.1695 123.1427 122.7426 112.0371 125.2199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 35 35 13 13 13 26 26 26 11 11 11 26 26 26 30 30 30 31 31 31 32 32 32 33 33 33 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 6 6 10 10 25 25 5 5 5 27 27 27 28 28 28 7 7 13 13 29 29 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 16 16 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 2 12 4 14 9 23 24 9 23 24 14 27 28 14 27 28 10 15 25 10 15 25 13 16 29 13 16 29 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 5 23 24 5 23 24 5 23 24 6 15 25 6 15 25 6 15 25 1 2 1 2 1 2 7 16 29 7 16 29 7 16 29 3 4 3 4 3 4 0.2676 179.4595 0.0474 179.8007 179.5703 -59.5689 59.2419 -58.9405 61.9203 -179.2688 178.8227 57.6335 -60.4357 57.3575 -63.8317 178.0992 -61.7467 62.674 177.9495 -179.0274 -54.6066 60.6689 59.4282 -177.967 -61.7401 -56.2675 66.3373 -177.4358 -178.9931 -57.5527 59.4916 -56.8904 64.5501 -178.4057 59.3139 -179.2456 -62.2014 -177.0625 59.5764 -55.0871 61.1736 -62.1876 -176.8511 -55.2418 -178.603 66.7336 -179.6606 58.9544 -58.7978 59.2599 -62.1251 -179.8773 -58.4641 -179.8492 62.3986 -60.2878 178.3722 58.8436 62.8292 -58.5108 -178.0394 177.9659 56.6259 -62.9027 175.7709 -5.0413 -60.8112 118.3765 60.1483 -120.664 178.7697 60.151 -61.9697 -59.5116 -178.1304 59.749 58.2117 -60.407 177.4723 148.0431 -32.2109 -91.1983 88.5477 32.2887 -147.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 7305 LenP2D= 23376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.83D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00211 0.00321 0.00343 0.00350 0.00376 0.00659 0.00751 0.00818 0.00889 0.00956 0.01889 0.02256 0.02270 0.02468 0.03261 0.03505 0.03542 0.03569 0.03704 0.03968 0.04326 0.04434 0.04647 0.04720 0.04804 0.04831 0.04838 0.05165 0.05554 0.05575 0.05664 0.06399 0.06635 0.08208 0.08278 0.08330 0.09154 0.09250 0.12090 0.12116 0.12163 0.12203 0.12743 0.13027 0.15019 0.15946 0.16000 0.16030 0.16088 0.16208 0.17259 0.18031 0.18379 0.18541 0.21253 0.21655 0.21957 0.22143 0.22218 0.23146 0.24448 0.24998 0.25345 0.25922 0.28965 0.29025 0.29428 0.29486 0.29620 0.30601 0.31867 0.33713 0.33853 0.33916 0.33937 0.33978 0.33996 0.34006 0.34016 0.34042 0.34073 0.34097 0.34235 0.36597 0.36960 0.37538 0.39514 0.44244 0.44367 0.44442 0.44477 0.44894 0.48192 0.51230 0.51511 0.52259 0.91408 0.92825 RFO step: Lambda=-1.20467155D-07. 1 2 3 0.00281904 0.00000411 0.00000000 0.00000291 0.00000036 0.00000036 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 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 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 2.65063 1.88269 2.36448 2.63520 1.88289 2.36318 2.79282 2.78079 1.94559 2.77435 1.94117 1.93781 2.77804 1.93216 1.93647 2.91860 2.91465 2.09079 2.09790 2.91218 2.10022 2.09262 2.94633 2.09703 2.09164 2.11721 2.09491 2.90948 2.08910 2.95219 2.11916 2.09378 2.88553 2.08825 1.91372 1.90608 2.01464 1.95501 1.96292 1.96199 1.98736 1.93612 2.00443 1.98061 1.98992 1.96222 1.92861 1.90853 1.89313 1.90438 1.86424 1.96529 1.90472 1.93056 1.90587 1.89403 1.86029 1.95605 1.91756 1.92170 1.89342 1.90183 1.87108 1.93959 1.96638 1.88128 1.90532 1.90996 1.85888 1.93593 1.96827 1.90176 1.89514 1.88321 1.87677 1.94852 1.99016 1.89318 1.87356 1.88426 1.87001 1.99115 1.88119 1.90827 1.88892 1.90568 1.88577 2.13243 1.94974 2.20079 2.14243 1.96056 2.18018 -0.02258 3.09783 -0.06225 3.08550 3.09394 -1.04463 1.00116 -0.91261 1.23200 -3.00539 -3.10475 1.05128 -1.03068 0.90562 -1.22154 2.97969 -1.21002 0.91999 3.00253 2.85251 -1.30067 0.78187 1.06452 -3.12059 -1.07479 -1.26790 0.83017 2.87598 3.12766 -1.03617 1.00510 -1.03765 1.08170 3.12297 1.00958 3.12893 -1.11298 3.03985 0.93348 -1.12343 0.90182 -1.20454 3.02173 -1.12289 3.05393 0.99702 3.12193 0.94255 -1.08561 1.00323 -1.17614 3.07888 -1.01808 3.08573 1.05757 -1.13202 2.97904 0.94980 0.98827 -1.18385 3.07009 3.01989 0.84776 -1.18148 2.73536 -0.42841 -1.39499 1.72442 0.63840 -2.52538 3.04418 0.95044 -1.09829 -1.04594 -3.13968 1.09478 0.96481 -1.12894 3.10552 2.31350 -0.82178 -1.80831 1.33959 0.25316 -2.88212 0.00003 -0.00003 -0.00004 0.00002 -0.00002 -0.00009 0.00000 0.00007 0.00000 0.00004 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00006 -0.00002 -0.00003 0.00003 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00016 0.00001 -0.00005 0.00006 0.00008 0.00001 -0.00011 -0.00004 -0.00002 0.00005 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00001 0.00002 -0.00016 0.00003 -0.00001 -0.00002 -0.00002 0.00005 0.00009 -0.00010 -0.00003 -0.00001 -0.00002 -0.00001 -0.00012 -0.00010 -0.00005 -0.00008 -0.00010 -0.00008 -0.00005 -0.00018 -0.00016 -0.00016 -0.00019 -0.00006 0.00014 -0.00003 0.00010 -0.00005 -0.00010 0.00002 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00008 -0.00003 -0.00009 0.00008 -0.00002 -0.00003 -0.00004 -0.00002 -0.00005 0.00006 0.00003 0.00003 -0.00010 0.00006 -0.00012 0.00026 -0.00009 -0.00002 -0.00024 0.00002 0.00005 0.00011 -0.00003 0.00009 0.00007 -0.00009 -0.00004 -0.00007 0.00004 0.00009 -0.00003 -0.00011 0.00014 -0.00003 0.00000 0.00002 0.00004 0.00044 0.00018 0.00052 -0.00031 -0.00027 -0.00028 -0.00057 -0.00054 -0.00055 -0.00025 -0.00023 -0.00039 0.00001 0.00003 -0.00013 0.00152 0.00183 0.00177 0.00189 0.00219 0.00213 -0.00046 -0.00057 -0.00053 0.00015 0.00005 0.00008 0.00049 0.00053 0.00052 0.00068 0.00071 0.00071 0.00061 0.00065 0.00064 0.00103 0.00089 0.00100 0.00083 0.00069 0.00080 0.00092 0.00078 0.00089 0.00070 0.00071 0.00063 0.00065 0.00066 0.00058 0.00069 0.00070 0.00061 0.00010 -0.00009 -0.00015 0.00017 -0.00002 -0.00008 0.00018 -0.00001 -0.00008 0.00221 0.00263 0.00231 0.00273 0.00233 0.00275 0.00076 0.00088 0.00078 0.00071 0.00083 0.00073 0.00086 0.00098 0.00089 -0.00017 0.00018 -0.00019 0.00016 -0.00012 0.00022 0.00001 -0.00002 -0.00006 -0.00001 -0.00003 -0.00009 0.00004 0.00016 0.00002 0.00024 0.00007 0.00005 0.00013 0.00007 0.00008 0.00002 0.00008 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00004 -0.00008 -0.00002 0.00009 0.00003 0.00025 -0.00001 0.00011 -0.00011 -0.00024 0.00022 0.00017 -0.00010 -0.00012 -0.00006 -0.00052 0.00002 0.00002 -0.00011 0.00007 -0.00002 0.00001 -0.00001 0.00006 -0.00010 0.00006 -0.00003 0.00002 0.00018 0.00003 -0.00017 0.00008 0.00003 -0.00016 0.00005 0.00002 0.00003 -0.00009 -0.00004 0.00002 0.00010 0.00009 0.00008 -0.00016 0.00008 -0.00020 -0.00013 -0.00006 -0.00006 0.00007 0.00012 0.00008 0.00010 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0.00198 0.00199 0.00195 0.00182 0.00183 0.00179 0.00181 0.00182 0.00179 -0.00047 -0.00073 -0.00052 -0.00019 -0.00046 -0.00024 -0.00032 -0.00058 -0.00037 0.00168 0.00233 0.00186 0.00250 0.00179 0.00243 0.00054 0.00072 0.00076 0.00038 0.00056 0.00060 0.00072 0.00090 0.00094 -0.00112 -0.00063 -0.00103 -0.00054 -0.00100 -0.00051 2.65065 1.88264 2.36445 2.63536 1.88287 2.36304 2.79292 2.78103 1.94561 2.77448 1.94120 1.93785 2.77822 1.93227 1.93657 2.91862 2.91472 2.09078 2.09791 2.91216 2.10022 2.09263 2.94613 2.09708 2.09164 2.11718 2.09485 2.90947 2.08913 2.95205 2.11905 2.09374 2.88560 2.08827 1.91385 1.90597 2.01470 1.95481 1.96259 1.96213 1.98748 1.93585 2.00415 1.98039 1.98921 1.96219 1.92877 1.90839 1.89330 1.90431 1.86414 1.96531 1.90481 1.93046 1.90593 1.89397 1.86030 1.95631 1.91756 1.92143 1.89359 1.90184 1.87090 1.93960 1.96638 1.88126 1.90530 1.90995 1.85893 1.93594 1.96843 1.90173 1.89524 1.88320 1.87655 1.94815 1.99013 1.89317 1.87374 1.88435 1.87019 1.99132 1.88092 1.90834 1.88901 1.90571 1.88569 2.13244 1.94962 2.20092 2.14250 1.96055 2.18012 -0.02278 3.09826 -0.06173 3.08649 3.09327 -1.04533 1.00052 -0.91390 1.23068 -3.00665 -3.10521 1.05090 -1.03125 0.90571 -1.22137 2.97967 -1.20753 0.92272 3.00505 2.85515 -1.29778 0.78455 1.06305 -3.12203 -1.07645 -1.26777 0.83033 2.87591 3.12879 -1.03490 1.00637 -1.03621 1.08329 3.12456 1.01091 3.13041 -1.11150 3.04197 0.93523 -1.12130 0.90364 -1.20310 3.02355 -1.12101 3.05543 0.99891 3.12391 0.94455 -1.08366 1.00505 -1.17431 3.08067 -1.01627 3.08756 1.05935 -1.13249 2.97831 0.94927 0.98808 -1.18431 3.06984 3.01957 0.84718 -1.18185 2.73705 -0.42609 -1.39313 1.72692 0.64018 -2.52295 3.04472 0.95116 -1.09753 -1.04556 -3.13912 1.09537 0.96553 -1.12804 3.10646 2.31239 -0.82241 -1.80934 1.33904 0.25216 -2.88264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000018 0.008443 0.002819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.799999e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 34 15 16 35 16 11 13 26 12 30 31 14 32 33 9 10 17 18 11 19 20 12 21 22 23 24 15 25 14 27 28 16 29 1.4027 0.9963 1.2512 1.3945 0.9964 1.2505 1.4779 1.4715 1.0296 1.4681 1.0272 1.0254 1.4701 1.0225 1.0247 1.5445 1.5424 1.1064 1.1102 1.5411 1.1114 1.1074 1.5591 1.1097 1.1068 1.1204 1.1086 1.5396 1.1055 1.5622 1.1214 1.108 1.527 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 11 11 13 12 12 30 14 14 32 9 9 9 10 10 17 8 8 8 11 11 19 8 8 8 12 12 21 5 5 5 9 9 23 6 6 6 10 10 15 5 5 5 14 14 27 7 7 7 13 13 16 1 1 2 3 3 4 1 3 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 34 35 13 26 26 30 31 31 32 33 33 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 15 25 15 25 25 14 27 28 27 28 28 13 16 29 16 29 29 2 12 12 4 14 14 109.6483 109.2103 115.4302 112.0137 112.4671 112.4138 113.8671 110.9317 114.8456 113.4803 114.014 112.4269 110.5012 109.3508 108.4684 109.1127 106.8131 112.6031 109.1325 110.613 109.1983 108.5201 106.5866 112.0733 109.8682 110.105 108.4852 108.967 107.205 111.1303 112.665 107.7894 109.1671 109.4328 106.5059 110.9209 112.7738 108.9631 108.5836 107.9001 107.5313 111.642 114.028 108.4713 107.3472 107.9603 107.1439 114.0848 107.7844 109.3359 108.2269 109.1877 108.0468 122.1793 111.712 126.0962 122.7522 112.3315 124.9152 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 34 34 35 35 13 13 13 26 26 26 11 11 11 26 26 26 30 30 30 31 31 31 32 32 32 33 33 33 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 6 6 10 10 25 25 5 5 5 27 27 27 28 28 28 7 7 13 13 29 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 15 15 16 16 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 2 12 4 14 9 23 24 9 23 24 14 27 28 14 27 28 10 15 25 10 15 25 13 16 29 13 16 29 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 5 23 24 5 23 24 5 23 24 6 15 25 6 15 25 6 15 25 1 2 1 2 1 2 7 16 29 7 16 29 7 16 29 3 4 3 4 3 -1.294 177.4927 -3.5664 176.7859 177.2699 -59.8531 57.3625 -52.2889 70.5882 -172.1962 -177.8891 60.2339 -59.0533 51.888 -69.9889 170.7238 -69.3289 52.7115 172.0322 163.4367 -74.5229 44.7978 60.9924 -178.7967 -61.5808 -72.6454 47.5654 164.7813 179.202 -59.3682 57.588 -59.4528 61.9771 178.9333 57.8449 179.2747 -63.7691 174.1704 53.4845 -64.368 51.6706 -69.0153 173.1322 -64.3366 174.9776 57.125 178.8733 54.0044 -62.2009 57.4809 -67.388 176.4067 -58.3316 176.7995 60.5942 -64.8599 170.6864 54.4193 56.6238 -67.8299 175.9029 173.0269 48.5732 -67.694 156.7246 -24.5463 -79.9273 98.8018 36.5774 -144.6935 174.4186 54.4561 -62.9272 -59.928 -179.8906 62.7261 55.2793 -64.6833 177.9335 132.554 -47.0846 -103.6087 76.7527 14.5051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.11399999999992 AuxInfo=1/0/N:8,9,10,11,13,12,14,15,16,6,7,5,1,2,3,4/CRV:8.3,9.3,14.1,16.1/rA:35OO1OO1NNNCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s6s10;s5;s7s13;s1s2s12;s3s4s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s5;s13;s13;s14;s6;s6;s7;s7;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266248 0.000000 9.731049 10.790980 0.000000 10.786621 11.923604 2.269017 0.000000 7.772012 8.455263 3.108628 3.883089 0.000000 3.638158 2.656535 9.498236 10.352753 6.728288 0.000000 11.473975 12.126531 3.537915 2.746678 3.743514 10.168678 0.000000 4.413655 4.829058 6.527086 7.325862 3.808033 3.042364 7.377189 0.000000 5.374262 6.019298 5.029327 6.014172 2.452033 4.473261 6.166632 1.530797 0.000000 2.991392 3.489851 7.408638 8.442684 5.016182 2.476191 8.710809 1.534695 2.564794 0.000000 6.759559 7.307038 4.498030 5.077477 1.458255 5.397078 4.855143 2.522252 1.528813 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5.422770 10.452169 4.449971 2.652233 3.113896 2.481953 10.733608 11.220592 0.000000 11.777324 12.456327 3.867644 2.558812 4.195769 10.694919 1.024735 7.813191 6.587166 9.107446 5.291570 10.374831 2.906464 2.100391 11.588270 2.578978 8.063998 7.762731 6.910491 6.572299 9.313849 9.156512 5.645993 5.174938 10.322012 4.667213 3.284957 2.709409 2.983066 11.026305 11.433370 1.717054 0.000000 0.996277 2.407151 10.599838 11.078653 8.763293 4.444494 12.498006 5.336075 6.345215 3.952428 7.722172 3.306249 10.095188 11.185272 1.974782 10.872979 5.878159 5.392657 6.583049 6.144032 4.302769 3.523847 8.097264 7.772823 3.477411 8.874952 10.551638 10.123101 11.358312 4.660881 4.678676 12.930472 12.612933 0.000000 9.915844 10.556986 0.996383 2.402245 3.862849 9.778559 4.264440 6.924380 5.431479 7.584583 5.137129 9.119107 4.119256 3.291752 9.863758 1.962585 7.577478 7.186900 5.428710 4.865722 7.510982 7.287173 6.017679 5.416718 9.355883 3.776397 5.109579 4.454195 3.414396 9.877672 10.721136 5.183542 4.443624 10.509541 0.000000 1.3014429 0.1175286 0.1125967 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= 186 186 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 7301 LenP2D= 23320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.91D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -818.014986488505 -818.165405342324 -0.150418853819 -818.297334663439 -0.131929321115 -817.250529795461 1.046804867978 -818.357070340587 -1.106540545126 -818.462714690232 -0.105644349645 -818.467689403007 -0.004974712775 -818.467970243680 -0.000280840673 -818.467990531292 -0.000020287612 -818.467921032974 0.000069498318 -818.467918819028 0.000002213947 -818.467921343370 -0.000002524342 -818.467921393745 -0.000000050375 -818.467921408199 -0.000000014454 -818.467921408487 -0.000000000289 -818.467921408587 -0.000000000100 -818.467921408583 0.000000000004 -818.467921409 17 8.157369145719e+02 -4.076214937472e+03 1.361693407373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153755. IVT= 139004 IEndB= 139004 NGot= 4160749568 MDV= 3966536014 LenX= 3966536014 LenY= 3966496369 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07389011e+00 -9.77600773e-02 -3.76823744e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 7 7 7 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 1 0.013869104 0.022901043 0.014899048 -0.036923571 -0.011278471 -0.022927093 -0.010212011 0.004823183 -0.025826035 0.018169756 0.008476927 0.035267978 -0.000204536 0.005716881 0.009154441 0.009246088 -0.009347231 0.004128921 0.009820152 -0.012399133 0.000109161 -0.005211483 -0.003688858 -0.001967305 -0.006578933 -0.000836876 0.005242559 0.005851079 0.006945447 0.000217119 -0.009526543 0.011760821 -0.004677699 0.001206864 -0.010110795 0.001296596 -0.002965713 0.015232918 -0.005148675 0.008348571 -0.003028314 0.002493102 0.020039195 0.002532635 0.005117590 -0.014647296 -0.015914874 -0.014270174 -0.003196761 -0.006574189 0.000236255 0.000077240 -0.001056518 0.007964785 0.000782065 0.000840621 -0.008553842 0.004038087 0.005732621 0.001223527 -0.001869066 -0.001264017 -0.007932693 -0.001112501 0.006299890 0.002203643 -0.005612009 -0.015113418 -0.000827757 0.002320349 -0.000142313 0.006455098 0.003462774 0.002200870 0.007685399 -0.000177345 0.005482692 -0.009689697 0.005552724 -0.015733011 -0.002395669 0.001296292 0.000577679 0.006171115 -0.003362537 0.001845996 -0.005349288 0.001906576 -0.002347875 -0.009836530 -0.005796037 -0.006732978 0.005068047 0.003274113 -0.009405689 -0.008397166 0.006429261 0.007442124 0.011030089 -0.010154571 0.005674018 -0.003846384 0.001860623 0.010488194 0.005681535 0.036923571 0.009803559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -818.488450954029 -818.488652639998 -0.000201685969 -818.488653674920 -0.000001034922 -818.488767381949 -0.000113707030 -818.488763326039 0.000004055910 -818.488767855397 -0.000004529358 -818.488767988045 -0.000000132648 -818.488768001310 -0.000000013266 -818.488768002194 -0.000000000883 -818.488768002258 -0.000000000064 -818.488768002282 -0.000000000024 -818.488768002 11 8.146769883686e+02 -4.054451154013e+03 1.351640579106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153755. IVT= 139004 IEndB= 139004 NGot= 4160749568 MDV= 3966536014 LenX= 3966536014 LenY= 3966496369 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.816258 -18.808991 -18.773007 -18.763365 -13.984138 -13.981060 -13.979107 -10.037280 -10.033881 -9.953126 -9.948685 -9.925093 -9.917802 -9.902879 -9.891390 -9.889680 -1.020827 -1.014285 -0.941521 -0.934294 -0.830538 -0.819764 -0.805831 -0.721772 -0.687060 -0.663408 -0.627124 -0.593337 -0.561333 -0.534672 -0.531058 -0.520906 -0.482810 -0.468636 -0.445818 -0.432653 -0.429531 -0.424714 -0.416628 -0.414010 -0.402024 -0.399328 -0.390516 -0.380150 -0.373706 -0.366189 -0.350363 -0.345676 -0.341101 -0.327051 -0.326356 -0.318198 -0.306362 -0.293669 -0.291815 -0.283142 -0.278436 -0.271468 -0.239401 -0.232099 -0.193218 -0.183959 -0.169397 -0.056522 -0.046448 0.030671 0.041461 0.059494 0.062586 0.070573 0.084945 0.099191 0.110534 0.114007 0.123078 0.124534 0.132124 0.139675 0.142761 0.150223 0.155248 0.159695 0.160916 0.166111 0.173207 0.182653 0.186458 0.190888 0.197617 0.202044 0.206255 0.211226 0.222926 0.226031 0.230736 0.249896 0.262972 0.267257 0.276603 0.282214 0.296453 0.303186 0.311650 0.320712 0.328151 0.338963 0.348019 0.358055 0.366319 0.370659 0.383136 0.392329 0.400786 0.426011 0.430760 0.435677 0.447539 0.454304 0.470385 0.475941 0.483001 0.489094 0.498633 0.501221 0.510728 0.522835 0.533599 0.552863 0.575797 0.588022 0.601817 0.610439 0.630855 0.658666 0.662326 0.680798 0.709728 0.735344 0.758704 0.772199 0.781120 0.795191 0.807690 0.813153 0.821393 0.839903 0.854498 0.859825 0.885722 0.907897 0.923180 0.941132 0.958184 0.963717 0.971339 0.981983 0.991416 0.996442 1.012402 1.017025 1.026409 1.040130 1.054896 1.073932 1.089672 1.111531 1.157077 1.161337 1.168351 1.188379 1.200911 1.244563 1.280424 1.310227 1.397299 1.404889 1.464280 1.571435 1.601633 1.640202 1.690452 1.730271 22.398869 22.418660 22.526751 22.567946 22.585205 22.616660 22.628360 22.663716 22.683948 31.470079 31.475847 31.517042 41.450170 41.460721 41.523060 41.543658 29.116186 29.115910 29.117235 29.117186 22.049341 22.048736 22.049335 15.956420 15.957157 15.958795 15.958373 15.958257 15.959049 15.957324 15.957634 15.957849 2.511446 2.513104 2.851820 2.846904 1.723052 1.772359 1.829214 1.427633 1.570975 1.677964 1.660040 1.668878 1.673856 1.581943 1.689955 1.323689 1.248955 1.305356 1.397701 1.326842 1.237066 1.745211 1.996878 1.709152 1.658715 1.489149 1.503735 1.606137 1.489447 1.444593 1.697098 1.966849 1.464147 1.709139 1.605125 1.383990 1.228550 1.414990 1.418088 1.791399 1.630186 2.397582 2.403623 2.385781 1.758812 1.711409 1.655168 2.320269 2.351041 1.545529 1.564982 1.277895 1.347561 1.142002 1.075603 1.070174 1.228209 1.185476 1.804323 1.533840 1.657384 1.502431 1.340668 1.621047 1.666634 1.459622 1.632724 1.533554 1.425924 1.380969 1.481196 1.472808 1.347151 1.526258 1.636984 1.441982 1.628530 1.528856 1.627968 1.419564 1.640637 1.686164 1.926521 2.162334 1.386735 1.448007 1.534992 1.631803 1.531640 1.684795 1.764207 1.765117 1.810930 1.879528 1.703152 1.880032 2.066594 1.700768 2.224339 2.142581 2.363019 2.610087 2.406763 2.492467 2.068614 2.579500 2.240026 2.250648 2.542906 2.214365 2.450847 1.979421 1.980219 2.652731 2.566564 2.013764 2.131276 2.298105 2.557946 2.392309 2.355069 2.463297 2.697827 2.383874 2.574530 2.690023 2.938045 2.794358 2.791036 2.789060 2.858174 2.910052 2.717742 2.969780 2.919755 2.767538 2.974748 2.853011 2.983860 2.820910 2.764394 2.869183 2.934736 2.813067 3.012053 2.790888 2.770590 2.776491 2.768359 2.570180 2.729009 2.673809 2.809976 2.652484 2.658980 2.935325 2.852416 2.947140 3.370003 3.320667 3.191418 3.802448 4.806473 4.423852 5.120578 5.199875 57.405151 57.404676 57.409188 57.405618 57.408412 57.391132 57.387604 57.385228 57.373433 80.073646 80.073143 80.073035 105.854313 105.854203 105.842594 105.841241 8.146769883686D+02 PT2076S Wed May 3 08:24:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13238 0.85936 0.95494 0.88574 1.18840 1.06450 1.18943 0.42356 0.28799 0.42838 1.13254 0.85916 0.97798 0.84616 1.08375 1.22448 1.06606 0.32327 0.43358 0.28572 1.13238 0.85934 0.95671 0.88554 1.25416 1.02220 1.16585 0.50116 0.23347 0.39985 1.13254 0.85916 0.97718 0.84910 1.03014 1.26369 1.08221 0.37437 0.41077 0.26646 1.15932 0.83104 0.82989 0.76072 0.90016 1.18238 0.97169 0.08476 0.42832 0.14195 1.15931 0.83116 0.83318 0.77900 1.14804 0.98003 0.94944 0.45155 0.27549 0.16513 1.15925 0.83124 0.82746 0.76593 1.05846 0.99349 1.03964 0.38476 0.24075 0.28896 1.17428 0.81424 0.72338 0.61683 0.84988 0.90958 0.90134 0.03275 0.16666 0.15302 1.17429 0.81420 0.72374 0.62304 0.85895 0.90012 0.89870 0.06815 0.16642 0.17020 1.17432 0.81416 0.72673 0.63001 0.83621 0.90334 0.91103 0.03972 0.17984 0.20527 1.17435 0.81425 0.73166 0.62025 0.81076 0.90044 0.91222 0.02510 0.17249 0.19984 1.17435 0.81410 0.73172 0.58360 0.86869 0.80055 0.92709 0.06936 0.02545 0.17957 1.17438 0.81419 0.73442 0.62317 0.80818 0.88718 0.92234 0.03180 0.18731 0.18728 1.17435 0.81409 0.73268 0.58766 0.82594 0.83875 0.93565 0.03494 0.07371 0.18375 1.17475 0.81374 0.81296 0.27045 0.82455 0.80123 0.77581 0.14982 0.13665 0.10584 1.17471 0.81385 0.81474 0.23054 0.70367 0.90340 0.80059 0.16699 0.10423 0.06894 0.50975 0.25538 0.51334 0.30352 0.51327 0.30403 0.51228 0.27085 0.51213 0.28058 0.51254 0.26101 0.51302 0.30353 0.51581 0.27368 0.51205 0.24081 0.50455 0.24421 0.51226 0.30218 0.51268 0.26794 0.51442 0.24451 0.49776 0.22300 0.50211 0.21716 0.50119 0.22352 0.49459 0.21136 0.47286 0.14913 0.47301 0.15229 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 O O O O N N N 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 H -0.414687 -0.232715 -0.410664 -0.245623 -0.290236 -0.572329 -0.589947 -0.341967 -0.397817 -0.420636 -0.361355 -0.174490 -0.370246 -0.201525 0.134199 0.218340 0.234870 0.183140 0.182700 0.216872 0.207291 0.226455 0.183455 0.210514 0.247131 0.251238 0.185563 0.219371 0.241070 0.279246 0.280725 0.275296 0.294049 0.378009 0.374704 0.00000 -7.67621652e-01 -5.83876328e-01 -1.52578701e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9511 -1.4841 -0.0039 2.4514 -111.3439 -85.4600 -99.4662 -10.7311 -10.3794 -2.4759 -12.5872 13.2967 -0.7095 -10.7311 -10.3794 -2.4759 -106.7127 40.8910 6.3267 3.4548 -37.6027 64.5256 4.8761 -11.7853 -6.7069 -27.2960 -11028.8595 -672.4057 -338.9606 -228.8868 -347.0407 64.4960 -16.4760 45.6437 4.5763 -1375.7527 -1871.8941 -196.9046 -30.4482 -54.6968 41.4858 0 -818.488768 8.454E-9 3.199E-5 -9.3582896,9.8857719,-0.5274823,-7.9782911,-7.7168163,-1.8407627 C01[X(C9H19N3O4)] -0.7676217 -0.5838763 -0.0015258 @ -0.000026385 0.000013867 0.000016272 0.000009951 -0.000009848 0.000045349 -0.000017545 0.000011336 -0.000021409 -0.000006591 -0.000059601 -0.000074139 -0.000051759 0.000051374 0.000001219 -0.000002636 -0.000008109 0.000017163 0.000001610 0.000089033 -0.000068948 0.000007883 -0.000003037 0.000005235 0.000010406 0.000002474 -0.000001888 -0.000086056 -0.000043266 0.000007241 0.000011874 0.000013252 0.000002628 0.000016363 0.000039253 0.000025846 0.000087111 -0.000078035 0.000023211 -0.000033130 -0.000068381 0.000011694 0.000014752 0.000007874 -0.000089364 0.000001519 0.000094333 0.000117570 -0.000000371 -0.000006391 0.000001389 0.000004282 0.000006842 0.000001176 -0.000005808 0.000001106 -0.000001686 0.000003062 0.000004092 0.000002477 0.000006804 0.000013399 -0.000012543 0.000017939 0.000012774 -0.000007396 -0.000010932 0.000001565 -0.000014450 -0.000006970 -0.000007249 -0.000013037 0.000000377 -0.000003040 0.000002025 0.000006887 -0.000021649 0.000000034 0.000000830 0.000029828 -0.000000631 -0.000003953 0.000011909 -0.000009435 -0.000012250 0.000022339 -0.000016633 0.000009855 -0.000023627 -0.000013411 -0.000009610 -0.000012947 -0.000024699 0.000006907 -0.000027490 0.000046584 0.000013977 -0.000027645 0.000029175 0.000022416 -0.000012555 0.000015163 0.000019191 -0.000013779 -0.000001779 214.11399999999992 AuxInfo=1/0/N:8,9,10,11,13,12,14,15,16,6,7,5,1,2,3,4/CRV:8.3,9.3,14.1,16.1/rA:35OO1OO1NNNCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s6s10;s5;s7s13;s1s2s12;s3s4s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s5;s13;s13;s14;s6;s6;s7;s7;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029269 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.11399999999992 0 1 AuxInfo=1/0/N:8,9,10,11,13,12,14,15,16,6,7,5,1,2,3,4/CRV:8.3,9.3,14.1,16.1/rA:35OO1OO1NNNCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s6s10;s5;s7s13;s1s2s12;s3s4s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s5;s13;s13;s14;s6;s6;s7;s7;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7833.inp" -scrdir="/scratch/" chk=000029269-Freq.chk nprocshared=8 mem=31GB #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 000029269 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 16 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 2 2 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 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 (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| 0.000127 0.000034 0.079987 0.022506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.292034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.6448503232 198 460 198 63 63 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 35 35 35 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 0 214.11399999999992 AuxInfo=1/0/N:8,9,10,11,13,12,14,15,16,6,7,5,1,2,3,4/CRV:8.3,9.3,14.1,16.1/rA:35OO1OO1NNNCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s6s10;s5;s7s13;s1s2s12;s3s4s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s5;s13;s13;s14;s6;s6;s7;s7;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324301 0.000000 9.951941 10.450167 0.000000 10.346256 11.237436 2.322788 0.000000 7.942439 8.340761 3.220490 3.621295 0.000000 3.697534 2.908482 9.443879 9.996030 6.717050 0.000000 11.671043 12.165540 3.513514 2.881255 3.826535 10.385812 0.000000 4.421594 4.792175 6.609957 6.959505 3.870244 3.057702 7.589613 0.000000 5.514279 5.874768 5.081711 5.618958 2.490196 4.425470 6.303945 1.544455 0.000000 3.120676 3.369956 7.398220 7.975129 5.055695 2.494187 8.863991 1.542368 2.565506 0.000000 6.837088 7.261911 4.613649 4.780708 1.477893 5.419261 5.031544 2.567053 1.541058 3.942027 0.000000 2.436333 2.491167 8.918945 9.374143 6.402831 1.468123 10.158419 2.572384 3.951540 1.559130 5.137869 0.000000 9.238556 9.690222 3.353455 3.164849 1.471529 7.852515 2.544822 5.058689 3.840902 6.378862 2.493452 7.629026 0.000000 10.386975 10.819212 2.427824 2.466033 2.510306 9.183335 1.470077 6.369003 4.992208 7.555035 3.867615 8.912129 1.562231 0.000000 1.402653 1.251228 9.775180 10.355793 7.570659 2.505153 11.374097 3.899125 5.080697 2.516217 6.423972 1.539629 8.883532 10.066816 0.000000 10.140433 10.782901 1.394490 1.250541 2.887462 9.488795 2.421562 6.534684 5.088267 7.547740 4.256854 8.991008 2.502879 1.526954 9.994795 0.000000 4.963128 4.946744 7.141390 7.532690 4.182876 2.642571 7.766631 1.106399 2.192346 2.164296 2.823319 2.729917 5.230071 6.612139 4.195788 7.013221 0.000000 4.423820 5.237507 6.928981 6.913983 4.168231 3.503487 7.679050 1.110163 2.180383 2.175467 2.794289 2.843257 5.187205 6.569123 4.172094 6.675571 1.779649 0.000000 5.835274 5.803259 5.015141 5.987261 2.719644 4.497334 6.476312 2.178462 1.111386 2.800956 2.176339 4.213203 4.123879 5.090971 5.219487 5.258955 2.535067 3.095460 0.000000 5.377611 6.044765 4.708067 5.196463 2.714107 5.055634 6.385653 2.194498 1.107367 2.808376 2.164538 4.288872 4.088244 5.047640 5.194943 4.807289 3.112373 2.551799 1.778788 0.000000 3.642843 3.267474 7.291496 8.183417 5.143403 2.707482 8.960511 2.184883 2.765483 1.109701 4.218439 2.181617 6.532768 7.588530 2.801076 7.612701 2.561038 3.095601 2.540846 3.071634 0.000000 2.754029 3.602549 7.245175 7.750007 5.240984 3.434345 8.992053 2.185785 2.853963 1.106846 4.270124 2.185815 6.592298 7.669485 2.647603 7.442039 3.084722 2.494869 3.216374 2.649159 1.784143 0.000000 7.184850 7.364536 5.378194 5.583675 2.171527 5.176673 5.295537 2.764386 2.182627 4.214985 1.120381 5.198430 2.813225 4.266494 6.598563 4.973887 2.559276 3.068400 2.557380 3.090623 4.434295 4.785607 0.000000 6.853700 7.587686 4.996771 4.647022 2.101002 5.729969 5.127380 2.828956 2.177283 4.249504 1.108576 5.312791 2.713347 4.144955 6.617369 4.407665 3.200002 2.601103 3.092237 2.496488 4.769256 4.439765 1.786043 0.000000 2.514465 3.268626 9.178568 9.359585 6.567693 2.105314 10.204924 2.746443 4.221186 2.170842 5.217406 1.105502 7.685937 9.041329 2.148955 9.103862 2.961336 2.564640 4.731355 4.499572 3.080404 2.543232 5.298651 5.161899 0.000000 8.107731 8.262921 3.052490 4.087003 1.029561 6.761456 4.108344 4.127027 2.674323 5.136940 2.093998 6.535522 2.093642 2.695843 7.624566 3.115370 4.367867 4.658818 2.463886 2.958511 5.000085 5.380538 2.567772 2.978707 6.864770 0.000000 9.665186 9.941015 4.260880 4.165567 2.183304 7.860285 2.782057 5.314839 4.268107 6.710241 2.835652 7.840461 1.121409 2.177802 9.182292 3.462792 5.250924 5.487479 4.459977 4.756456 6.829989 7.087912 2.695537 3.141672 7.909616 2.584016 0.000000 9.241187 9.929068 3.858863 2.957996 2.103840 8.068831 2.751319 5.194555 4.134589 6.567318 2.735147 7.743251 1.107978 2.176158 9.016807 2.752907 5.444747 5.084164 4.669580 4.265464 6.895038 6.694317 3.150883 2.483945 7.644342 2.982256 1.793790 0.000000 10.593421 10.806056 2.428899 3.304653 2.784310 9.222641 2.111408 6.570028 5.147464 7.665926 4.180675 9.048393 2.190089 1.105056 10.163259 2.144344 6.737336 6.942342 5.004503 5.286486 7.540508 7.850462 4.465453 4.705970 9.304323 2.546125 2.513518 3.088422 0.000000 4.061179 2.689037 9.526958 10.306904 6.946854 1.027223 10.634836 3.538818 4.690782 2.808190 5.772396 2.088210 8.139317 9.380977 2.704529 9.700118 3.107423 4.206985 4.516032 5.333049 2.597982 3.757418 5.513032 6.247114 2.980854 6.837952 8.128898 8.480812 9.301520 0.000000 3.983715 3.207354 10.379555 10.822216 7.563230 1.025447 11.155159 3.882233 5.324777 3.401594 6.206495 2.103620 8.622366 10.008340 2.886120 10.356354 3.399119 4.130334 5.469724 5.957518 3.710548 4.249897 5.889367 6.417597 2.368304 7.664610 8.572175 8.775242 10.084813 1.690966 0.000000 12.074635 12.451626 4.359929 3.874831 4.212288 10.493494 1.022455 7.842753 6.644312 9.182024 5.284422 10.402367 2.837083 2.114157 11.687298 3.357186 7.878158 7.954001 6.777138 6.881507 9.262605 9.421906 5.334334 5.422769 10.452169 4.449971 2.652232 3.113897 2.481953 10.733608 11.220592 0.000000 11.777324 12.456326 3.867644 2.558813 4.195769 10.694919 1.024735 7.813191 6.587165 9.107446 5.291569 10.374830 2.906464 2.100391 11.588269 2.578978 8.063998 7.762731 6.910490 6.572299 9.313849 9.156512 5.645992 5.174938 10.322011 4.667213 3.284957 2.709409 2.983066 11.026304 11.433370 1.717055 0.000000 0.996277 2.407151 10.599839 11.078653 8.763293 4.444494 12.498006 5.336075 6.345216 3.952428 7.722173 3.306250 10.095188 11.185272 1.974783 10.872980 5.878159 5.392657 6.583050 6.144032 4.302769 3.523847 8.097265 7.772823 3.477412 8.874953 10.551639 10.123101 11.358313 4.660882 4.678677 12.930473 12.612933 0.000000 9.915844 10.556985 0.996382 2.402245 3.862849 9.778559 4.264440 6.924380 5.431479 7.584583 5.137128 9.119107 4.119256 3.291751 9.863758 1.962584 7.577477 7.186900 5.428709 4.865722 7.510982 7.287173 6.017678 5.416717 9.355883 3.776397 5.109579 4.454194 3.414395 9.877671 10.721136 5.183542 4.443624 10.509541 0.000000 C9H19N3O4 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 0 214.11399999999992 AuxInfo=1/0/N:8,9,10,11,13,12,14,15,16,6,7,5,1,2,3,4/CRV:8.3,9.3,14.1,16.1/rA:35OO1OO1NNNCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s6s10;s5;s7s13;s1s2s12;s3s4s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s5;s13;s13;s14;s6;s6;s7;s7;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3014430 0.1175286 0.1125967 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= 9045 NPrTT= 45543 LenC2= 7301 LenP2D= 23320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.91D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -818.047658500975 -818.187812046924 -0.140153545949 -818.288033342804 -0.100221295880 -817.361030794717 0.927002548087 -818.404142552636 -1.043111757919 -818.478240297826 -0.074097745190 -818.488080041844 -0.009839744019 -818.488658826247 -0.000578784402 -818.488677532020 -0.000018705773 -818.488778523214 -0.000100991194 -818.488776124123 0.000002399091 -818.488778857032 -0.000002732909 -818.488778895739 -0.000000038708 -818.488778913415 -0.000000017676 -818.488778913966 -0.000000000551 -818.488778913952 0.000000000015 -818.488778913966 -0.000000000015 -818.488778914 17 8.146769451911e+02 -4.054451176212e+03 1.351640601783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154087. IVT= 139336 IEndB= 139336 NGot= 4160749568 MDV= 3966535682 LenX= 3966535682 LenY= 3966496037 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025068. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.51D-15 1.00D-09 XBig12= 1.42D+02 5.00D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.51D-15 1.00D-09 XBig12= 2.79D+01 1.78D+00. 105 vectors produced by pass 2 Test12= 8.51D-15 1.00D-09 XBig12= 6.90D-02 3.72D-02. 105 vectors produced by pass 3 Test12= 8.51D-15 1.00D-09 XBig12= 3.77D-05 4.35D-04. 55 vectors produced by pass 4 Test12= 8.51D-15 1.00D-09 XBig12= 1.95D-09 4.68D-06. 5 vectors produced by pass 5 Test12= 8.51D-15 1.00D-09 XBig12= 1.54D-13 5.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 480 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.970 7.305 126.594 7.500 -1.909 114.124 199.180 6.136 202.257 26.787 -12.580 231.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1204S Wed May 3 08:27:12 2017 -18.81626 -18.80899 -18.77301 -18.76336 -13.98414 -13.98106 -13.97911 -10.03728 -10.03388 -9.95313 -9.94869 -9.92509 -9.91780 -9.90288 -9.89139 -9.88968 -1.02083 -1.01428 -0.94152 -0.93429 -0.83054 -0.81976 -0.80583 -0.72177 -0.68706 -0.66341 -0.62712 -0.59334 -0.56133 -0.53467 -0.53106 -0.52091 -0.48281 -0.46864 -0.44582 -0.43265 -0.42953 -0.42471 -0.41663 -0.41401 -0.40202 -0.39933 -0.39052 -0.38015 -0.37371 -0.36619 -0.35036 -0.34568 -0.34110 -0.32705 -0.32636 -0.31820 -0.30636 -0.29367 -0.29182 -0.28314 -0.27844 -0.27147 -0.23940 -0.23210 -0.19322 -0.18396 -0.16940 -0.05652 -0.04645 0.03067 0.04146 0.05949 0.06259 0.07057 0.08494 0.09919 0.11053 0.11401 0.12308 0.12453 0.13212 0.13968 0.14276 0.15022 0.15525 0.15970 0.16092 0.16611 0.17321 0.18265 0.18646 0.19089 0.19762 0.20204 0.20626 0.21123 0.22293 0.22603 0.23073 0.24990 0.26297 0.26726 0.27660 0.28221 0.29645 0.30319 0.31165 0.32071 0.32815 0.33896 0.34802 0.35806 0.36631 0.37066 0.38313 0.39233 0.40078 0.42601 0.43076 0.43568 0.44755 0.45430 0.47039 0.47594 0.48300 0.48909 0.49864 0.50122 0.51073 0.52284 0.53360 0.55286 0.57579 0.58802 0.60182 0.61044 0.63086 0.65866 0.66233 0.68080 0.70973 0.73534 0.75870 0.77220 0.78111 0.79519 0.80769 0.81315 0.82140 0.83990 0.85449 0.85983 0.88572 0.90790 0.92318 0.94113 0.95819 0.96372 0.97134 0.98198 0.99142 0.99644 1.01240 1.01703 1.02641 1.04013 1.05490 1.07393 1.08967 1.11153 1.15708 1.16134 1.16835 1.18838 1.20091 1.24456 1.28042 1.31023 1.39730 1.40489 1.46428 1.57143 1.60163 1.64020 1.69045 1.73028 22.39887 22.41866 22.52675 22.56795 22.58520 22.61666 22.62836 22.66372 22.68395 31.47008 31.47585 31.51704 41.45017 41.46072 41.52306 41.54366 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 O O O O N N N 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 H -0.414684 -0.232714 -0.410659 -0.245625 -0.290237 -0.572316 -0.589952 -0.341928 -0.397821 -0.420724 -0.361346 -0.174487 -0.370281 -0.201495 0.134200 0.218322 0.234869 0.183136 0.182700 0.216872 0.207314 0.226474 0.183455 0.210514 0.247129 0.251241 0.185568 0.219379 0.241071 0.279249 0.280719 0.275295 0.294050 0.378006 0.374703 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 O O O O N N N C C C C C C C C C -0.036678 -0.232714 -0.035956 -0.245625 -0.038997 -0.012347 -0.020607 0.076078 0.001751 0.013064 0.032624 0.072642 0.034666 0.039577 0.134200 0.218322 0.00000 7.53014850e-01 -6.02539922e-01 8.43573108e-03 1.60969848e+02 7.30496429e+00 1.26594390e+02 7.50002008e+00 -1.90947640e+00 1.14123585e+02 -1.2554 -0.0008 -0.0007 -0.0003 3.4762 9.3067 16.4816 22.0829 34.3122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0791 21.1225 34.1632 39.6859 47.7788 60.2913 82.8665 99.5811 116.2722 133.7511 146.1476 157.8948 202.8434 218.1140 222.1989 233.6453 269.3363 284.9550 318.2314 329.1157 368.1515 421.5526 449.9730 487.8456 515.5756 564.7423 595.7503 600.3416 607.4192 616.2129 647.7049 690.5586 710.1174 715.0751 744.5084 770.9831 791.2960 850.5230 894.3017 947.1387 981.4104 997.0887 1018.4098 1032.5218 1041.5852 1056.3915 1065.3289 1071.6201 1091.9146 1110.3218 1131.9119 1141.8261 1152.9835 1186.5019 1206.0588 1219.5859 1227.5455 1250.3822 1264.5597 1270.4031 1282.6742 1289.4563 1302.2822 1304.4625 1321.9151 1333.6612 1354.1373 1363.6683 1377.4551 1406.6648 1458.5506 1459.4670 1467.2270 1475.7227 1482.6207 1495.7372 1612.7319 1651.5788 1654.8986 1675.4272 2838.5542 2852.9866 2954.6096 2966.4330 2976.7985 2993.8605 3006.2667 3020.5119 3029.2585 3035.2578 3040.7893 3060.2402 3437.5565 3443.8287 3470.8308 3498.2125 3503.3162 3566.1434 3608.8971 5.3624 5.8969 7.0390 5.6901 5.5156 3.6452 2.3766 3.3056 3.7395 2.3784 2.6472 3.0497 3.2261 1.2831 1.5463 2.9144 2.9942 2.2169 3.3107 3.6886 3.4308 3.8727 3.7403 2.7992 2.4051 1.7936 1.5141 2.1279 2.3412 1.5299 1.3526 1.7282 3.5606 3.8134 1.0856 2.9926 1.2325 4.3060 1.5274 2.2749 1.6664 3.9598 2.4994 2.6209 2.3932 1.7773 2.5347 2.2767 2.8857 1.7914 1.2993 2.5393 4.1119 1.9702 1.4770 1.3197 1.4482 1.3679 1.5779 1.3414 1.0731 1.5187 1.2229 1.2774 1.2730 1.3292 1.5477 1.3895 1.5091 1.8174 1.1375 1.1538 1.0677 1.0865 1.0918 1.0884 1.2468 1.2326 4.5231 4.3005 1.0713 1.0709 1.0646 1.0635 1.0616 1.0844 1.0865 1.0938 1.0909 1.0876 1.0944 1.1021 1.0741 1.0454 1.0445 1.0641 1.0637 1.0964 1.0989 0.0008 0.0016 0.0048 0.0053 0.0074 0.0078 0.0096 0.0193 0.0298 0.0251 0.0333 0.0448 0.0782 0.0360 0.0450 0.0937 0.1280 0.1061 0.1975 0.2354 0.2740 0.4055 0.4462 0.3925 0.3767 0.3370 0.3166 0.4519 0.5089 0.3423 0.3343 0.4856 1.0579 1.1489 0.3545 1.0481 0.4547 1.8352 0.7197 1.2024 0.9457 2.3195 1.5273 1.6463 1.5297 1.1686 1.6949 1.5404 2.0271 1.3012 0.9808 1.9506 3.2206 1.6342 1.2658 1.1565 1.2857 1.2601 1.4867 1.2755 1.0403 1.4878 1.2219 1.2806 1.3107 1.3929 1.6721 1.5223 1.6870 2.1188 1.4258 1.4481 1.3542 1.3941 1.4140 1.4347 1.9106 1.9809 7.2985 7.1124 5.0856 5.1358 5.4756 5.5140 5.5423 5.7266 5.7852 5.8798 5.8978 5.9034 5.9621 6.0812 7.4783 7.3048 7.4138 7.6720 7.6917 8.2151 8.4326 0.9765 0.8075 0.3029 0.7541 1.1538 2.1762 1.2997 1.4577 2.7803 1.3270 2.9098 2.9773 5.7793 30.5547 59.4200 4.9992 15.3478 29.0579 2.4692 0.9742 22.7048 13.1551 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