Gaussian 09 GINC-KIMIK2070 CBGUSER 000234623 EM64L-G09RevD.01 18-Dec-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 258.1267999999999 0 1 AuxInfo=1/0/N:15,17,14,18,13,11,16,19,12,8,10,7,9,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,18.1/rA:34OOOOO1NN2NNNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-871.inp" -scrdir="/scratch/" chk=000234623.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234623 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 12 14 11 26 13 27 15 29 19 12 16 17 17 18 16 30 31 10 19 32 33 34 12 13 20 21 14 22 15 23 24 25 18 28 19 1.4357 1.4527 1.4268 0.9834 1.4261 1.0044 1.4464 0.9799 1.2364 1.4708 1.4163 1.4479 1.3262 1.4084 1.382 1.0066 1.0309 1.4171 1.392 1.0235 1.0314 1.0313 1.5542 1.5523 1.1124 1.1173 1.5523 1.1102 1.5342 1.1129 1.1059 1.1044 1.4158 1.0873 1.4584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 12 12 16 17 16 16 30 10 10 19 9 9 33 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 24 6 6 8 6 6 7 7 7 16 5 5 9 1 2 3 4 6 6 6 7 8 8 8 9 9 9 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 26 27 29 16 17 17 18 30 31 31 19 32 32 33 34 34 12 13 20 13 20 20 6 11 21 11 21 21 11 14 22 14 22 22 13 15 23 15 23 23 14 24 25 24 25 25 8 18 18 7 28 28 16 19 19 9 18 18 111.4079 110.3074 110.2372 109.8705 126.8059 126.642 105.7102 107.0284 119.6009 114.4896 115.1661 122.3415 113.8562 123.736 109.2919 109.5938 105.1647 104.3096 110.8419 110.3294 104.8493 114.5139 111.6632 109.0264 106.9444 104.2076 111.1249 111.6487 113.4634 104.0162 113.6442 108.8772 105.7903 112.4798 111.8072 107.054 106.8428 103.6529 115.0874 111.919 111.393 104.4489 109.3196 109.6613 112.3367 111.3032 109.6295 126.0893 105.9785 127.8035 111.1619 121.1331 127.6954 110.0536 125.7142 124.2179 119.8105 122.3725 117.817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 26 26 26 27 27 27 29 29 29 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 30 30 31 31 19 19 32 32 10 10 32 32 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 11 11 11 22 22 22 1 1 1 13 13 13 23 23 23 6 6 8 8 7 7 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 16 16 10 10 10 10 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 11 21 13 15 23 12 13 20 11 14 22 14 24 25 1 11 21 1 11 21 8 18 8 18 7 28 7 28 6 28 16 19 6 18 6 18 33 34 33 34 5 18 5 18 1 6 21 1 6 21 1 6 21 3 14 22 3 14 22 3 14 22 1 15 23 1 15 23 1 15 23 4 24 25 4 24 25 4 24 25 7 19 7 19 5 9 5 9 99.4634 -20.7745 -141.2056 14.4263 -109.3703 132.8724 -164.0977 83.5619 -40.6519 -166.4632 -51.9151 73.4145 176.0076 -63.5805 56.6368 84.8251 -157.5468 -29.7694 -83.1418 34.4863 162.2637 3.559 -172.5693 173.552 -2.5764 172.3437 -8.6976 2.3292 -178.7121 -1.0419 -179.9154 -0.6636 178.0003 28.6878 -156.0247 171.4562 -13.2563 -59.7356 55.0228 123.1245 -122.1171 1.0335 -178.9558 177.8877 -2.1015 -98.3111 142.8032 16.0159 18.2722 -100.6136 132.5992 140.9997 22.1139 -104.6733 -137.6145 102.3746 -19.9569 110.3896 -9.6213 -131.9528 -14.1644 -134.1753 103.4932 -115.5519 3.0198 131.5204 -2.0634 116.5084 -114.991 120.697 -120.7313 7.7693 174.249 55.8749 -67.4953 55.5594 -62.8147 173.8151 -73.2025 168.4234 45.0532 2.0878 -176.6003 -173.9523 7.3596 -175.3703 4.6187 3.1118 -176.8992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9167 LenP2D= 29807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.44D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00297 0.00544 0.00801 0.00971 0.01037 0.01073 0.01142 0.01291 0.01426 0.01460 0.01584 0.01690 0.01792 0.01800 0.01924 0.02191 0.02414 0.03400 0.03844 0.04480 0.04505 0.04791 0.04977 0.05129 0.05281 0.05721 0.05965 0.06298 0.06702 0.06734 0.06965 0.07580 0.08169 0.08567 0.10586 0.11103 0.13197 0.13864 0.14407 0.15112 0.15676 0.15967 0.15999 0.16018 0.16058 0.16426 0.16686 0.18532 0.19296 0.19712 0.21667 0.21865 0.23142 0.23902 0.24086 0.24998 0.25068 0.25158 0.25546 0.25985 0.27668 0.28672 0.31136 0.31964 0.32269 0.32431 0.32592 0.33041 0.33190 0.35057 0.35455 0.35852 0.36682 0.37565 0.38078 0.39307 0.40448 0.41429 0.41672 0.42147 0.42317 0.42579 0.42801 0.42962 0.43602 0.43991 0.46223 0.46568 0.47399 0.48159 0.50773 0.51486 0.55225 0.59066 0.81694 RFO step: Lambda=-1.74166204D-06. 1 2 3 0.00158157 0.00000127 0.00000000 0.00000091 0.00000049 0.00000049 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 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 D86 D87 D88 D89 2.79530 2.81167 2.76798 1.87123 2.76071 1.89700 2.80869 1.86684 2.43570 2.76627 2.65253 2.69160 2.52346 2.67451 2.59772 1.92487 1.94268 2.68163 2.61919 1.93235 1.94716 1.94787 2.91087 2.93812 2.08929 2.08464 2.96384 2.09463 2.90915 2.08374 2.08990 2.08796 2.66012 2.05377 2.75700 1.89633 1.90550 1.86453 1.92892 2.13511 2.28466 1.86341 1.85027 2.11502 1.97498 2.09825 2.14957 2.05013 2.08338 1.92370 1.92512 1.91794 1.82667 1.96139 1.94810 1.83029 1.97851 1.91512 1.95122 1.83662 1.84010 2.00153 1.89887 1.92851 1.87341 1.99054 1.92269 1.82926 1.92729 1.91785 1.86485 1.89531 1.85308 1.97907 1.94151 1.92410 1.84794 1.92649 1.93146 1.92422 1.91452 1.91821 2.18264 1.84607 2.25384 1.94132 2.12915 2.21143 1.92324 2.19431 2.16554 2.13829 2.13021 2.01467 1.66534 -0.51798 -2.55733 0.28902 -1.85168 2.36271 -3.12816 1.17865 -0.98153 -2.82402 -0.80592 1.36003 2.92952 -1.27130 0.85608 1.29026 -2.90414 -0.73480 -1.85687 0.23191 2.40125 0.00292 3.10925 -3.13429 -0.02796 -3.10890 0.08364 0.02780 -3.06284 -0.01509 3.07259 -0.00323 -3.13081 -0.48979 2.69556 3.10570 0.00787 -1.05241 1.06854 2.10524 -2.05699 0.01315 -3.13495 3.13839 -0.00970 -1.53168 2.60000 0.44644 0.53595 -1.61556 2.51407 2.62470 0.47319 -1.68037 -2.54185 1.61885 -0.44564 1.76719 -0.35529 -2.41978 -0.36342 -2.48591 1.73279 -1.99123 0.09623 2.27670 0.05253 2.14000 -1.96272 2.12341 -2.07231 0.10816 3.03598 0.95212 -1.16259 0.96601 -1.11785 3.05062 -1.22381 2.97552 0.86080 0.01997 -3.13536 3.12435 -0.03098 -3.13842 0.00964 0.01906 -3.11607 0.00005 0.00000 0.00011 -0.00004 -0.00004 0.00000 0.00007 -0.00001 0.00005 -0.00016 -0.00021 0.00024 -0.00022 -0.00006 0.00014 0.00010 0.00021 -0.00019 0.00018 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00024 0.00001 0.00013 -0.00001 -0.00002 0.00000 0.00022 0.00001 -0.00008 0.00006 -0.00003 0.00014 -0.00002 0.00010 -0.00011 0.00000 0.00012 -0.00002 -0.00004 0.00005 -0.00003 -0.00001 0.00004 0.00005 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00009 -0.00001 -0.00005 -0.00008 0.00003 0.00003 -0.00009 0.00014 0.00000 0.00001 -0.00004 -0.00002 -0.00009 -0.00008 0.00003 0.00027 -0.00002 -0.00013 0.00012 -0.00002 -0.00007 0.00003 -0.00005 0.00000 0.00006 0.00001 -0.00007 -0.00005 -0.00006 0.00011 -0.00009 0.00016 -0.00007 -0.00016 0.00009 0.00007 -0.00012 -0.00007 -0.00007 0.00003 -0.00020 -0.00002 0.00001 0.00001 0.00002 -0.00007 -0.00004 0.00004 -0.00005 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00005 -0.00001 -0.00004 -0.00004 0.00003 0.00001 0.00005 0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00007 0.00004 -0.00003 0.00008 0.00004 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00007 -0.00004 -0.00001 0.00008 -0.00004 0.00000 0.00007 -0.00005 -0.00001 0.00004 0.00004 0.00006 0.00001 0.00001 0.00003 -0.00004 -0.00004 -0.00002 0.00008 0.00003 0.00004 0.00008 0.00002 0.00004 0.00000 -0.00006 -0.00005 0.00001 0.00002 0.00003 0.00004 0.00010 0.00000 0.00010 -0.00001 0.00007 -0.00015 0.00010 0.00001 0.00007 -0.00003 -0.00008 -0.00001 0.00003 -0.00018 -0.00010 0.00014 -0.00007 -0.00006 0.00008 0.00004 0.00003 0.00004 0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00014 0.00000 0.00001 0.00009 0.00002 0.00000 0.00002 0.00002 0.00000 0.00004 0.00004 -0.00002 0.00016 -0.00012 0.00016 0.00001 0.00034 -0.00034 0.00000 0.00008 0.00005 -0.00004 -0.00014 -0.00002 0.00001 0.00002 -0.00006 -0.00004 -0.00002 -0.00008 0.00007 0.00003 0.00002 -0.00011 0.00007 0.00018 0.00007 0.00008 -0.00008 -0.00006 -0.00019 -0.00003 0.00015 -0.00005 -0.00008 0.00004 -0.00004 0.00011 -0.00022 0.00014 0.00009 -0.00014 0.00002 0.00005 0.00002 0.00004 -0.00009 0.00006 -0.00008 0.00008 0.00003 -0.00010 -0.00006 -0.00025 0.00030 -0.00004 0.00005 -0.00001 -0.00006 0.00008 -0.00002 0.00109 0.00102 0.00116 -0.00150 -0.00154 -0.00153 -0.00192 -0.00193 -0.00209 -0.00141 -0.00144 -0.00142 -0.00117 -0.00123 -0.00129 0.00154 0.00172 0.00137 0.00174 0.00192 0.00157 0.00039 0.00067 0.00024 0.00051 -0.00092 -0.00079 -0.00074 -0.00061 0.00063 0.00048 -0.00030 -0.00047 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-0.00213 -0.00104 -0.00045 0.00013 0.00072 -0.00015 0.00197 -0.00146 0.00067 0.00153 -0.00074 -0.00105 -0.00135 0.00200 0.00125 0.00156 0.00081 0.00011 0.00050 -0.00166 -0.00128 -0.00123 -0.00008 0.00058 0.00173 0.00073 0.00069 0.00044 0.00068 0.00064 0.00039 0.00061 0.00057 0.00032 0.00054 0.00008 0.00040 0.00051 0.00006 0.00037 0.00048 0.00003 0.00034 -0.00104 -0.00068 -0.00057 -0.00075 -0.00038 -0.00027 -0.00153 -0.00116 -0.00105 0.00080 0.00071 0.00062 0.00058 0.00049 0.00041 0.00023 0.00013 0.00005 0.00017 0.00047 0.00081 0.00111 0.00259 0.00145 0.00225 0.00111 2.79531 2.81172 2.76812 1.87116 2.76060 1.89693 2.80880 1.86684 2.43570 2.76604 2.65223 2.69206 2.52319 2.67442 2.59791 1.92502 1.94303 2.68127 2.61949 1.93226 1.94716 1.94782 2.91098 2.93826 2.08924 2.08457 2.96405 2.09463 2.90920 2.08373 2.08986 2.08798 2.66048 2.05376 2.75684 1.89617 1.90546 1.86530 1.92879 2.13528 2.28445 1.86345 1.85061 2.11501 1.97482 2.09858 2.14945 2.05004 2.08361 1.92408 1.92534 1.91793 1.82679 1.96138 1.94807 1.83009 1.97863 1.91511 1.95147 1.83651 1.83974 2.00120 1.89900 1.92891 1.87348 1.99087 1.92287 1.82931 1.92660 1.91786 1.86469 1.89545 1.85269 1.97958 1.94168 1.92378 1.84780 1.92647 1.93149 1.92459 1.91429 1.91821 2.18281 1.84616 2.25360 1.94113 2.12892 2.21175 1.92299 2.19480 2.16531 2.13780 2.13047 2.01490 1.66378 -0.51922 -2.55881 0.29025 -1.85106 2.36385 -3.12624 1.18074 -0.97940 -2.82438 -0.80598 1.36036 2.92982 -1.27065 0.85673 1.28940 -2.90519 -0.73545 -1.85921 0.22938 2.39912 0.00188 3.10881 -3.13417 -0.02724 -3.10905 0.08561 0.02634 -3.06217 -0.01357 3.07185 -0.00429 -3.13216 -0.48779 2.69681 3.10726 0.00868 -1.05230 1.06904 2.10357 -2.05827 0.01192 -3.13503 3.13897 -0.00798 -1.53095 2.60069 0.44688 0.53663 -1.61492 2.51445 2.62531 0.47376 -1.68005 -2.54131 1.61893 -0.44524 1.76771 -0.35524 -2.41941 -0.36294 -2.48588 1.73313 -1.99228 0.09555 2.27613 0.05179 2.13962 -1.96299 2.12188 -2.07347 0.10710 3.03678 0.95283 -1.16196 0.96659 -1.11736 3.05103 -1.22359 2.97565 0.86086 0.02015 -3.13489 3.12516 -0.02987 -3.13583 0.01108 0.02130 -3.11496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000075 0.006855 0.001582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.900451e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 12 14 11 26 13 27 15 29 19 12 16 17 17 18 16 30 31 10 19 32 33 34 12 13 20 21 14 22 15 23 24 25 18 28 19 1.4792 1.4879 1.4648 0.9902 1.4609 1.0039 1.4863 0.9879 1.2889 1.4638 1.4037 1.4243 1.3354 1.4153 1.3747 1.0186 1.028 1.4191 1.386 1.0226 1.0304 1.0308 1.5404 1.5548 1.1056 1.1031 1.5684 1.1084 1.5395 1.1027 1.1059 1.1049 1.4077 1.0868 1.4589 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 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 12 11 13 15 12 12 16 17 16 16 30 10 10 19 9 9 33 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 24 6 6 8 6 6 7 7 7 16 5 5 9 1 2 3 4 6 6 6 7 8 8 8 9 9 9 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 26 27 29 16 17 17 18 30 31 31 19 32 32 33 34 34 12 13 20 13 20 20 6 11 21 11 21 21 11 14 22 14 22 22 13 15 23 15 23 23 14 24 25 24 25 25 8 18 18 7 28 28 16 19 19 9 18 18 108.6515 109.177 106.8297 110.5187 122.3329 130.9013 106.7653 106.0127 121.1819 113.1578 120.2206 123.1612 117.4637 119.3688 110.2199 110.3013 109.8898 104.6604 112.3796 111.6179 104.868 113.3601 109.7284 111.7964 105.2308 105.4299 114.6793 108.797 110.4954 107.3382 114.0493 110.162 104.8091 110.4255 109.885 106.8481 108.5935 106.1738 113.3923 111.2406 110.2428 105.8791 110.3795 110.6644 110.2496 109.6942 109.9053 125.0561 105.7719 129.1358 111.2297 121.9912 126.7057 110.1936 125.7247 124.0765 122.5148 122.0519 115.4322 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 14 14 14 12 12 12 26 26 26 27 27 27 29 29 29 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 30 30 31 31 19 19 32 32 10 10 32 32 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 11 11 11 22 22 22 1 1 1 13 13 13 23 23 23 6 6 8 8 7 7 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 16 16 10 10 10 10 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 11 21 13 15 23 12 13 20 11 14 22 14 24 25 1 11 21 1 11 21 8 18 8 18 7 28 7 28 6 28 16 19 6 18 6 18 33 34 33 34 5 18 5 18 1 6 21 1 6 21 1 6 21 3 14 22 3 14 22 3 14 22 1 15 23 1 15 23 1 15 23 4 24 25 4 24 25 4 24 25 7 19 7 19 5 9 5 95.4169 -29.6783 -146.5244 16.5598 -106.0933 135.3736 -179.2304 67.5318 -56.2376 -161.8044 -46.1756 77.9241 167.8493 -72.84 49.0496 73.9266 -166.3948 -42.1009 -106.3911 13.2875 137.5815 0.1674 178.147 -179.5818 -1.6023 -178.1269 4.7925 1.5928 -175.4878 -0.8648 176.0466 -0.1853 -179.3821 -28.0629 154.4441 177.9437 0.4507 -60.2989 61.223 120.6212 -117.8569 0.7532 -179.6192 179.8164 -0.556 -87.7586 148.9689 25.5793 30.7075 -92.565 144.0454 150.3841 27.1116 -96.278 -145.6373 92.7531 -25.5333 101.2527 -20.3569 -138.6433 -20.8224 -142.4319 99.2816 -114.0893 5.5135 130.4452 3.01 122.6129 -112.4554 121.6623 -118.7348 6.1969 173.9489 54.5527 -66.6113 55.348 -64.0481 174.7878 -70.1193 170.4845 49.3205 1.1444 -179.6429 179.0121 -1.7752 -179.8184 0.5521 1.0918 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 258.1267999999999 AuxInfo=1/0/N:15,17,14,18,13,11,16,19,12,8,10,7,9,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,18.1/rA:34OOOOO1NN2NNNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122981 0.000000 3.421174 3.493294 0.000000 3.624117 5.277837 2.634896 0.000000 6.019579 7.559860 7.647713 8.186477 0.000000 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5.377729 8.416785 9.723494 3.176545 3.216009 2.220096 1.102669 2.181853 5.147460 4.958349 6.174728 7.438206 4.160606 3.860168 2.347602 0.000000 2.666827 4.876291 2.707182 2.139386 5.894646 2.929227 3.711045 4.442902 5.891877 7.173506 3.611856 3.168009 2.884108 2.184383 1.105927 3.646808 2.984013 4.051897 5.220890 4.026136 4.186723 3.826846 3.093782 0.000000 2.756843 5.384210 3.880023 2.142179 6.759631 4.157586 5.333636 5.005765 7.197158 8.373941 4.472060 3.934983 3.544075 2.176503 1.104899 4.668621 4.626477 5.353022 6.371075 5.206351 4.756174 4.175474 2.451289 1.809954 0.000000 3.865741 0.990214 3.760992 5.589643 8.511351 4.439709 6.264124 6.050399 8.908971 10.287356 2.019631 3.261067 2.754600 3.801917 5.201517 5.642990 4.987087 6.605746 7.998758 2.385584 3.360378 2.481741 3.997755 5.441310 5.975631 0.000000 3.797251 4.445677 1.003851 1.835710 7.891840 4.103956 4.855152 6.270180 7.535867 8.899851 3.277368 3.921927 1.997788 2.604641 2.398163 5.320772 3.774917 5.682917 7.032673 3.415038 4.986970 2.477862 3.278413 2.483492 3.459749 4.549601 0.000000 3.834258 4.262199 2.391655 4.313274 5.660762 2.202290 2.167764 4.585986 5.042389 6.449902 2.852027 2.965540 3.111309 3.772298 3.790507 3.303022 1.086807 3.258389 4.632820 2.326030 3.854379 4.086607 4.845453 3.015149 4.728492 4.645969 3.047176 0.000000 4.482156 6.284511 3.463676 0.987892 8.262340 5.345019 5.955547 6.865866 8.066201 9.268604 5.211517 5.271613 3.856493 3.287342 2.052882 6.151839 5.219586 6.483623 7.572696 5.643799 6.295762 4.259769 3.577506 2.506580 2.368631 6.571161 2.557679 4.867500 0.000000 2.778955 4.752604 5.751102 6.102616 3.799055 2.765362 4.384129 1.018598 5.414441 6.448303 4.312735 2.786712 5.007212 4.213420 4.641516 2.092168 4.082816 3.384573 4.056041 4.910437 2.448651 5.857475 4.759286 4.363116 4.588067 5.736744 6.169704 4.948141 6.636348 0.000000 4.296011 6.100260 6.707521 7.177461 2.133632 3.326772 4.018193 1.028022 4.103257 4.932175 5.484625 3.994859 6.265079 5.611604 5.740856 2.014449 4.268006 2.671449 2.725568 5.801661 3.726539 7.230266 6.313638 5.170754 5.706336 7.052938 7.139137 5.315745 7.581299 1.774398 0.000000 6.721673 8.052953 6.731073 7.613295 3.251246 4.557411 2.475857 4.932114 1.022553 2.097084 6.825612 6.020822 7.302729 7.265497 6.752076 3.957369 3.810252 2.549968 2.087296 6.443092 6.440516 8.388519 8.326106 5.667604 7.140757 8.693385 7.058817 4.522230 7.723731 5.852021 4.757464 0.000000 8.065681 9.916508 8.922690 9.252053 2.852209 6.303914 4.785154 5.579075 2.021425 1.030391 8.808302 7.663384 9.266909 8.833666 8.205191 5.216029 6.030521 4.097289 2.754485 8.663363 7.890328 10.374643 9.772647 7.214713 8.241769 10.702802 9.136749 6.918334 9.229244 6.455468 4.927299 2.774849 0.000000 8.335858 9.736396 9.141140 9.912336 2.872790 6.305900 4.775861 5.596504 2.022674 1.030769 8.736618 7.661561 9.445580 9.216820 8.830149 5.229019 6.027444 4.098328 2.761569 8.464142 7.740090 10.535121 10.194330 7.825565 9.007581 10.491694 9.524816 6.926917 10.033311 6.574398 4.943529 2.762655 1.687266 0.000000 0.7074004 0.1953902 0.1821409 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9168 LenP2D= 29784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.54D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1000.24128606072 -1000.14171544356 0.099570617157 -1000.48871858380 -0.347003140231 -1000.51760271360 -0.028884129801 -1000.56411909504 -0.046516381444 -1000.56757747052 -0.003458375475 -1000.56827167302 -0.000694202503 -1000.56832300411 -0.000051331089 -1000.56833136709 -0.000008362985 -1000.56817438587 0.000156981225 -1000.56817489100 -0.000000505134 -1000.56817492944 -0.000000038437 -1000.56817515167 -0.000000222230 -1000.56817518553 -0.000000033858 -1000.56817518698 -0.000000001455 -1000.56817518713 -0.000000000146 -1000.56817518717 -0.000000000039 -1000.56817518714 0.000000000030 -1000.56817519 18 9.967746850521e+02 -5.451336719897e+03 1.900550731444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00197943e+00 2.28580665e-01 -6.56828215e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 7 7 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 -0.000148433 0.010020547 0.020336249 0.006657892 0.027026313 0.000332565 0.000016741 -0.026095415 -0.020073566 0.019127357 -0.012778300 -0.008734677 -0.032893764 0.045570341 0.041320686 -0.017751653 -0.006523390 -0.003248832 -0.003599174 -0.006544585 -0.001793652 -0.008047700 -0.000911732 -0.006622957 0.007200417 -0.009778849 -0.009984401 -0.007460831 0.004822530 0.006315141 -0.001448784 0.003843900 0.007139699 -0.014484618 -0.004194589 -0.003697535 0.000509325 -0.001747180 -0.003453289 0.006494748 0.002112745 0.014008445 -0.002719491 0.001426354 0.000896568 0.003116227 -0.002817147 -0.003086111 0.001319150 0.014789418 0.005458088 0.006628022 0.000658949 -0.001024296 0.025863543 -0.038773178 -0.032722183 0.000809832 -0.005325421 0.006822261 -0.000996101 -0.006626785 -0.011720502 -0.003417030 0.005148188 0.004310502 0.000126048 -0.007546427 -0.005850775 -0.002299750 0.005482531 0.001649368 -0.002187898 0.004689218 0.001800883 0.003619680 0.001361748 -0.002731992 -0.003520306 0.005132851 0.003669284 0.000393859 -0.000152957 -0.001663836 0.002195033 -0.007729845 0.000875536 0.009486259 0.009845643 0.003195989 0.002075744 -0.006912409 -0.001263174 0.004979292 0.005800329 0.002313639 0.001491839 -0.004820805 0.003153421 -0.001135475 0.001547408 -0.005926547 0.045570341 0.011671852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1000.58911940705 -1000.58940022513 -0.000280818077 -1000.58939800597 0.000002219155 -1000.58940223103 -0.000004225053 -1000.58946680587 -0.000064574839 -1000.58946648753 0.000000318335 -1000.58946728654 -0.000000799004 -1000.58946744826 -0.000000161729 -1000.58946751762 -0.000000069355 -1000.58946752004 -0.000000002425 -1000.58946752031 -0.000000000268 -1000.58946752031 -0.000000000002 -1000.58946752034 -0.000000000029 -1000.58946752 13 9.962344393673e+02 -5.438673998097e+03 1.894464447552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.805925 -18.791336 -18.787696 -18.768557 -18.719792 -14.061177 -14.028482 -14.013134 -14.006322 -13.992317 -10.011975 -9.986747 -9.984317 -9.981685 -9.977709 -9.977256 -9.974044 -9.948855 -9.913683 -0.985909 -0.967618 -0.953935 -0.940991 -0.936714 -0.929725 -0.872817 -0.843083 -0.813212 -0.726942 -0.721805 -0.715252 -0.669479 -0.644812 -0.589182 -0.579720 -0.555854 -0.535465 -0.526263 -0.520702 -0.492299 -0.487646 -0.476122 -0.468751 -0.451584 -0.447321 -0.445537 -0.439076 -0.431225 -0.427174 -0.402306 -0.400285 -0.391523 -0.380789 -0.373023 -0.356141 -0.337558 -0.336334 -0.330154 -0.321698 -0.313148 -0.290282 -0.286466 -0.263411 -0.254752 -0.244748 -0.235538 -0.234062 -0.224799 -0.207413 -0.203320 -0.194434 -0.170743 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13244 0.85928 0.94966 0.91440 1.08723 1.21086 1.09958 0.28362 0.37541 0.33974 1.13235 0.85942 0.94545 0.92415 1.16811 1.05955 1.20971 0.37450 0.35989 0.40926 1.13231 0.85950 0.93922 0.92140 1.28045 0.98361 1.18653 0.48952 0.22673 0.45234 1.13231 0.85959 0.93733 0.91689 1.17137 1.02496 1.24836 0.44162 0.27415 0.49232 1.13249 0.85927 0.96531 0.86619 1.23112 1.11391 1.03667 0.43200 0.39041 0.31336 1.15921 0.83095 0.82963 0.70129 0.99059 1.05907 1.04055 0.11939 0.22548 0.22122 1.15981 0.83029 0.88508 0.77490 0.94174 1.00688 0.95863 0.01872 0.30314 0.21870 1.15905 0.83134 0.81857 0.75038 1.01646 1.11606 1.02116 0.22606 0.41823 0.28563 1.15915 0.83122 0.82399 0.70964 0.91925 1.08684 1.08665 0.14655 0.31537 0.30541 1.15942 0.83105 0.85057 0.77083 0.83290 1.11601 1.08013 0.15206 0.39145 0.32376 1.17443 0.81399 0.74343 0.59833 0.85570 0.74847 0.95096 0.04834 0.01126 0.21931 1.17447 0.81398 0.75143 0.59363 0.82742 0.91824 0.78661 0.04388 0.17323 0.06810 1.17447 0.81402 0.74372 0.57051 0.93305 0.78149 0.82868 0.21921 0.04116 0.06258 1.17449 0.81394 0.75061 0.53841 0.81107 0.83153 0.89591 0.06956 0.04659 0.10219 1.17444 0.81417 0.74904 0.62832 0.82299 0.81449 0.93907 0.13526 0.08893 0.23076 1.17434 0.81413 0.76894 0.23511 0.84932 0.87115 0.84812 0.00253 0.06164 0.06197 1.17438 0.81423 0.77529 0.45587 0.91779 0.80661 0.85413 0.13602 0.17085 0.16607 1.17416 0.81408 0.74322 0.41436 0.90666 0.87865 0.86562 0.01862 0.18732 0.11785 1.17451 0.81398 0.78893 0.21400 0.89234 0.79708 0.81036 0.14482 0.09154 0.08996 0.51178 0.22271 0.50976 0.18903 0.51536 0.24452 0.51724 0.23071 0.51117 0.23211 0.51501 0.25043 0.48639 0.16433 0.46076 0.15241 0.50572 0.18037 0.48180 0.14124 0.49086 0.17409 0.46892 0.16054 0.48492 0.16789 0.49845 0.20239 0.49821 0.20204 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 O O O O O N N 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 -0.252238 -0.442402 -0.471615 -0.498912 -0.340727 -0.177372 -0.097885 -0.642936 -0.384067 -0.508171 -0.164214 -0.151007 -0.168893 -0.034303 -0.397463 0.312739 -0.271260 -0.120538 0.182467 0.265512 0.301208 0.240118 0.252044 0.256715 0.234557 0.349274 0.386829 0.313910 0.376955 0.335043 0.370533 0.347191 0.299160 0.299748 0.00000 2.36894466e+00 -3.02867873e-01 5.39160045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0213 -0.7698 1.3704 6.2230 -107.2030 -106.5144 -109.3202 -6.0866 -1.3627 -10.7849 0.4762 1.1648 -1.6410 -6.0866 -1.3627 -10.7849 18.8392 -36.2029 39.3746 32.9238 7.1869 6.3829 9.0861 15.2021 26.4256 -19.4286 -5265.9880 -1224.1666 -752.1881 -337.8414 32.9133 -541.7577 -46.6076 126.7913 -16.3343 -1094.2833 -1039.9487 -278.7373 -210.5927 -15.6731 -89.1226 0 -1000.5894675 3.394E-9 1.359E-4 0.3540263,0.8660041,-1.2200303,-4.5252181,-1.0131442,-8.0182794 C01 [X(C9H15N5O5)] 2.3689447 -0.3028679 0.53916 @ 0.000098466 0.000087206 0.000063806 0.000090749 0.000111882 -0.000002608 0.000008535 0.000128435 0.000006387 0.000063755 -0.000093179 0.000045602 -0.000156061 0.000067875 -0.000065130 0.000012677 0.000186643 0.000412001 0.000284690 0.000205410 0.000175963 0.000039384 0.000079574 0.000045065 -0.000327550 -0.000090505 -0.000169021 0.000216034 0.000106854 -0.000010267 -0.000002693 -0.000084369 -0.000107575 -0.000190980 -0.000075888 -0.000091931 -0.000066407 -0.000138418 -0.000103832 0.000018053 -0.000023586 0.000001928 -0.000098240 0.000027166 0.000089977 0.000377491 0.000069043 -0.000196630 -0.000300082 -0.000247769 -0.000386618 -0.000364092 -0.000256892 -0.000225000 0.000425824 0.000048085 0.000241413 0.000021284 0.000004808 0.000018314 0.000006105 -0.000034284 0.000034902 -0.000022178 0.000073204 -0.000021561 -0.000039007 -0.000009774 0.000041897 0.000015047 -0.000030638 0.000028833 0.000010416 0.000003187 0.000003397 -0.000050291 -0.000016154 0.000004822 0.000007172 -0.000040685 -0.000075452 0.000065535 0.000034726 0.000038778 0.000000960 0.000013027 0.000018698 0.000103740 0.000050626 0.000013454 -0.000192203 -0.000072640 0.000074770 -0.000027256 -0.000029494 0.000074177 -0.000029969 -0.000014441 0.000004719 0.000001092 -0.000039035 0.000016721 258.1267999999999 AuxInfo=1/0/N:15,17,14,18,13,11,16,19,12,8,10,7,9,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,18.1/rA:34OOOOO1NN2NNNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000234623 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H15N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.1267999999999 0 1 AuxInfo=1/0/N:15,17,14,18,13,11,16,19,12,8,10,7,9,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,18.1/rA:34OOOOO1NN2NNNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1736.inp" -scrdir="/scratch/" chk=000234623-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234623 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000463 0.000154 0.099398 0.029691 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.661930e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.3856525274 220 516 220 72 72 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 34 34 34 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 0 258.1267999999999 AuxInfo=1/0/N:15,17,14,18,13,11,16,19,12,8,10,7,9,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,18.1/rA:34OOOOO1NN2NNNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029096 0.000000 3.477404 3.659099 0.000000 3.728395 5.320156 2.666178 0.000000 5.873166 7.634297 7.514565 8.030298 0.000000 2.436989 3.656441 3.495571 4.724838 4.280072 0.000000 4.531808 5.650060 4.389839 5.615331 3.720329 2.278019 0.000000 3.324403 5.094991 5.802301 6.374929 2.890913 2.465057 3.656817 0.000000 6.683950 8.185981 7.199837 7.943277 2.345815 4.619804 2.882385 4.463633 0.000000 7.972530 9.545355 8.600210 9.219035 2.856877 5.987795 4.296718 5.499356 1.419057 0.000000 2.399572 1.464752 2.430105 4.295868 6.761041 2.529536 4.367938 4.482064 7.044365 8.439757 0.000000 1.479207 2.379136 3.265212 4.475913 5.424788 1.463847 3.707080 2.978244 6.050189 7.392685 1.540365 0.000000 2.454858 2.509393 1.460903 2.893864 7.460597 3.272851 4.864162 5.276556 7.596739 8.997705 1.554788 2.453394 0.000000 1.487873 3.263113 2.541966 2.414764 6.953413 3.231013 4.986458 4.666772 7.400304 8.733125 2.474630 2.410299 1.568394 0.000000 2.458527 4.688000 2.779206 1.486297 6.729766 3.570383 4.731819 4.944837 6.933202 8.204570 3.631258 3.352356 2.597498 1.539457 0.000000 3.166974 4.776975 4.820529 5.669516 2.932671 1.403658 2.315174 1.374654 3.731769 4.985777 3.841785 2.512171 4.585068 4.233468 4.362512 0.000000 3.543578 4.411348 3.182669 4.707620 4.590247 1.424335 1.335358 3.602309 4.174371 5.593418 3.069895 2.627152 3.566262 3.867422 3.863393 2.269884 0.000000 4.351543 5.834753 5.233934 6.142695 2.405342 2.241859 1.415289 2.512748 2.405476 3.748959 4.730630 3.649001 5.369708 5.168302 4.990596 1.407675 2.197473 0.000000 5.581136 7.197277 6.648155 7.347578 1.288915 3.652975 2.557892 3.096212 1.386016 2.467077 6.160534 4.993462 6.799822 6.475415 6.171251 2.532083 3.610618 1.458940 0.000000 3.345191 2.135675 2.429044 4.782654 6.802947 2.665314 4.015709 4.865547 6.779341 8.182163 1.105604 2.223875 2.190948 3.362660 4.263712 4.004606 2.746549 4.622047 6.055064 0.000000 2.067191 2.389976 4.292641 5.494613 5.397793 2.097720 4.297296 2.734297 6.340569 7.610065 2.186223 1.103144 3.353818 3.267250 4.319829 2.695239 3.388576 3.973306 5.171328 2.814337 0.000000 3.212627 2.573133 2.116394 3.281711 8.524791 4.319452 5.940781 6.221590 8.696650 10.100301 2.202011 3.328364 1.108429 2.207053 3.321920 5.625703 4.627728 6.458834 7.891829 2.805207 4.052620 0.000000 2.084142 3.552318 3.344425 2.743364 7.812319 4.228693 6.073644 5.377730 8.416786 9.723493 3.176545 3.216009 2.220096 1.102669 2.181853 5.147460 4.958349 6.174728 7.438206 4.160606 3.860167 2.347601 0.000000 2.666827 4.876291 2.707182 2.139387 5.894646 2.929227 3.711044 4.442903 5.891877 7.173506 3.611855 3.168010 2.884108 2.184383 1.105927 3.646808 2.984012 4.051897 5.220890 4.026136 4.186724 3.826846 3.093782 0.000000 2.756843 5.384210 3.880023 2.142179 6.759631 4.157586 5.333635 5.005765 7.197158 8.373941 4.472060 3.934984 3.544075 2.176503 1.104898 4.668621 4.626477 5.353021 6.371075 5.206351 4.756174 4.175473 2.451289 1.809954 0.000000 3.865741 0.990214 3.760992 5.589644 8.511352 4.439709 6.264124 6.050400 8.908971 10.287356 2.019631 3.261067 2.754600 3.801916 5.201517 5.642990 4.987087 6.605746 7.998759 2.385584 3.360378 2.481741 3.997755 5.441310 5.975631 0.000000 3.797251 4.445677 1.003851 1.835710 7.891839 4.103956 4.855152 6.270180 7.535867 8.899851 3.277367 3.921927 1.997787 2.604640 2.398163 5.320772 3.774917 5.682917 7.032673 3.415038 4.986970 2.477861 3.278413 2.483493 3.459749 4.549601 0.000000 3.834257 4.262199 2.391655 4.313274 5.660762 2.202290 2.167764 4.585986 5.042389 6.449902 2.852027 2.965539 3.111309 3.772298 3.790507 3.303023 1.086807 3.258389 4.632821 2.326030 3.854379 4.086607 4.845453 3.015149 4.728492 4.645968 3.047176 0.000000 4.482157 6.284511 3.463676 0.987891 8.262340 5.345019 5.955547 6.865867 8.066202 9.268604 5.211516 5.271614 3.856493 3.287341 2.052882 6.151839 5.219586 6.483623 7.572696 5.643800 6.295762 4.259769 3.577506 2.506580 2.368631 6.571161 2.557679 4.867500 0.000000 2.778954 4.752604 5.751102 6.102617 3.799056 2.765362 4.384130 1.018599 5.414441 6.448303 4.312735 2.786712 5.007212 4.213421 4.641515 2.092168 4.082816 3.384573 4.056042 4.910437 2.448652 5.857474 4.759286 4.363116 4.588067 5.736744 6.169704 4.948141 6.636348 0.000000 4.296011 6.100260 6.707521 7.177462 2.133632 3.326772 4.018193 1.028021 4.103257 4.932174 5.484625 3.994858 6.265079 5.611604 5.740856 2.014449 4.268005 2.671449 2.725569 5.801661 3.726540 7.230266 6.313638 5.170754 5.706336 7.052938 7.139137 5.315745 7.581299 1.774398 0.000000 6.721672 8.052952 6.731072 7.613295 3.251245 4.557411 2.475856 4.932113 1.022553 2.097084 6.825611 6.020821 7.302729 7.265497 6.752076 3.957368 3.810251 2.549967 2.087295 6.443091 6.440516 8.388519 8.326105 5.667604 7.140757 8.693385 7.058816 4.522230 7.723731 5.852020 4.757463 0.000000 8.065681 9.916508 8.922689 9.252053 2.852209 6.303914 4.785154 5.579076 2.021425 1.030391 8.808302 7.663384 9.266909 8.833666 8.205192 5.216029 6.030521 4.097289 2.754484 8.663363 7.890328 10.374643 9.772647 7.214713 8.241770 10.702802 9.136750 6.918334 9.229244 6.455468 4.927299 2.774849 0.000000 8.335857 9.736396 9.141140 9.912336 2.872790 6.305900 4.775862 5.596504 2.022673 1.030769 8.736618 7.661561 9.445579 9.216820 8.830149 5.229019 6.027444 4.098328 2.761569 8.464142 7.740090 10.535120 10.194330 7.825565 9.007581 10.491695 9.524815 6.926917 10.033311 6.574398 4.943529 2.762655 1.687265 0.000000 C9H15N5O5 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 0 258.1267999999999 AuxInfo=1/0/N:15,17,14,18,13,11,16,19,12,8,10,7,9,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,18.1/rA:34OOOOO1NN2NNNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7074003 0.1953902 0.1821409 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= 10440 NPrTT= 53745 LenC2= 9168 LenP2D= 29784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.54D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1000.27295901174 -1000.12299954417 0.149959467570 -1000.49540639867 -0.372406854496 -1000.51817863905 -0.022772240387 -1000.58154519108 -0.063366552030 -1000.58828072933 -0.006735538249 -1000.58941325789 -0.001132528560 -1000.58949769045 -0.000084432557 -1000.58950925323 -0.000011562784 -1000.58936877321 0.000140480029 -1000.58936852852 0.000000244688 -1000.58936910087 -0.000000572354 -1000.58936919941 -0.000000098535 -1000.58936924631 -0.000000046899 -1000.58936924833 -0.000000002019 -1000.58936924839 -0.000000000060 -1000.58936924841 -0.000000000022 -1000.58936924844 -0.000000000035 -1000.58936925 18 9.962349504060e+02 -5.438674959574e+03 1.894464987392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907137. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.91D+02 1.07D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 7.91D+01 1.48D+00. 102 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.69D-01 5.56D-02. 102 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.85D-04 1.71D-03. 82 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 4.94D-08 2.26D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.63D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 5.99D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.213 10.792 129.723 4.725 -14.583 120.900 310.324 22.847 234.089 11.433 -65.526 232.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2379.600S 2017-12-18T12:15:42.000+01:00 -18.80594 -18.79132 -18.78769 -18.76856 -18.71979 -14.06113 -14.02848 -14.01314 -14.00632 -13.99231 -10.01196 -9.98675 -9.98431 -9.98167 -9.97769 -9.97725 -9.97405 -9.94884 -9.91367 -0.98590 -0.96762 -0.95393 -0.94099 -0.93671 -0.92972 -0.87282 -0.84308 -0.81321 -0.72694 -0.72180 -0.71525 -0.66947 -0.64481 -0.58917 -0.57972 -0.55585 -0.53546 -0.52626 -0.52070 -0.49229 -0.48764 -0.47612 -0.46875 -0.45158 -0.44732 -0.44554 -0.43908 -0.43122 -0.42717 -0.40230 -0.40028 -0.39152 -0.38078 -0.37302 -0.35614 -0.33756 -0.33633 -0.33015 -0.32170 -0.31315 -0.29028 -0.28646 -0.26341 -0.25474 -0.24474 -0.23554 -0.23406 -0.22479 -0.20741 -0.20332 -0.19443 -0.17074 -0.03358 -0.02717 -0.00913 0.01197 0.04572 0.05283 0.06442 0.07033 0.07781 0.08810 0.09014 0.09691 0.10049 0.10909 0.11057 0.11628 0.12572 0.13079 0.13742 0.14509 0.14728 0.15148 0.15916 0.16161 0.17078 0.18533 0.19137 0.20501 0.21105 0.22085 0.22649 0.23991 0.25504 0.25887 0.27020 0.27746 0.28883 0.29797 0.30758 0.31309 0.32342 0.33230 0.33911 0.34685 0.35044 0.35566 0.35994 0.37934 0.38253 0.38964 0.39327 0.40329 0.40431 0.41262 0.42558 0.43311 0.44418 0.44621 0.47322 0.47439 0.48812 0.49056 0.50370 0.51015 0.51608 0.52602 0.54488 0.55622 0.56315 0.57467 0.59963 0.61818 0.61891 0.62738 0.64817 0.64928 0.66852 0.68368 0.70966 0.71968 0.73545 0.76127 0.77133 0.79127 0.80377 0.82516 0.83430 0.83621 0.84179 0.86141 0.86659 0.88145 0.90850 0.91755 0.92499 0.94066 0.94333 0.94532 0.97086 0.98028 0.98956 1.00529 1.01967 1.04169 1.04986 1.06026 1.07192 1.09381 1.09811 1.12201 1.12503 1.15113 1.16233 1.21065 1.23243 1.27346 1.30280 1.31011 1.34826 1.37745 1.42606 1.45885 1.49689 1.55683 1.64379 1.68273 1.69617 1.77097 1.83678 22.34299 22.40588 22.47644 22.50522 22.55686 22.59245 22.60143 22.62731 22.72495 31.41607 31.46543 31.48619 31.52501 31.57104 41.43281 41.49668 41.53074 41.55183 41.57049 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 O O O O O N N 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 -0.252436 -0.442367 -0.471665 -0.498912 -0.340743 -0.177705 -0.098037 -0.642946 -0.384052 -0.508173 -0.164505 -0.150513 -0.168644 -0.034238 -0.397486 0.312927 -0.271116 -0.120409 0.182444 0.265474 0.301199 0.240036 0.252029 0.256656 0.234564 0.349267 0.386828 0.313869 0.376959 0.335048 0.370548 0.347188 0.299154 0.299752 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 O O O O O N N N N N C C C C C C C C C -0.252436 -0.093099 -0.084836 -0.121952 -0.340743 -0.177705 -0.098037 0.062651 -0.036864 0.090734 0.100969 0.150686 0.071392 0.217791 0.093734 0.312927 0.042753 -0.120409 0.182444 0.00000 -2.26123164e+00 6.41662801e-01 6.84745930e-01 2.02213346e+02 1.07920383e+01 1.29723048e+02 4.72494185e+00 -1.45825455e+01 1.20900295e+02 -9.9528 -6.0059 -2.4508 -0.0008 -0.0005 0.0002 16.1497 30.7155 56.7707 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4993 30.6628 56.7700 73.9081 94.5695 107.5594 127.7793 148.3149 162.7840 171.8033 188.9018 209.5670 237.6456 253.6131 269.4464 280.3602 292.6470 308.5681 326.7654 332.8020 365.7391 385.3106 401.1003 426.9312 434.9386 475.8882 548.9649 568.1817 631.5511 648.7435 663.7092 700.4381 704.0323 714.5776 728.2215 739.7620 761.9006 774.9855 776.1776 801.3649 806.0174 854.4918 865.6580 926.6723 946.3943 951.6721 971.9150 985.8758 1008.5245 1029.1265 1071.0756 1078.4901 1088.7969 1133.7803 1165.4243 1177.0797 1181.5370 1199.3728 1202.8054 1225.1633 1241.4056 1268.6745 1271.8091 1278.4246 1285.4483 1297.3696 1309.2863 1334.2581 1338.1783 1362.8861 1375.4974 1402.6336 1422.1123 1434.8278 1464.8073 1474.0645 1479.2165 1556.1412 1602.6078 1642.0740 1678.9773 2984.2870 3002.2014 3032.0295 3055.0326 3063.5640 3079.0018 3239.0422 3332.9716 3383.9495 3421.6119 3497.4268 3540.5532 3571.8701 3603.4934 3626.2662 5.6813 5.2438 6.0008 5.2726 5.6069 5.0370 4.1203 2.3382 2.5979 2.3157 4.4420 4.6457 5.4203 3.4501 1.7544 3.3946 4.0475 3.7004 2.0302 2.0225 2.2463 1.9961 3.0632 3.6917 6.0511 7.0527 5.2900 4.6561 3.7969 1.6511 2.3956 3.2097 1.5657 1.2923 2.7944 4.9981 2.3171 1.9555 1.7868 5.4209 3.3876 7.9260 4.9684 3.4298 3.5942 5.9522 3.1977 2.3629 5.0124 2.9084 2.6922 2.4966 2.2589 2.1152 1.4452 1.2071 2.2252 1.5604 2.0383 1.2655 2.6587 1.2951 1.5686 1.5839 1.1548 1.3106 1.3232 1.3705 1.4731 2.0868 1.3549 1.5566 1.4328 4.8234 2.8932 1.1012 3.7265 2.3846 2.2502 3.7537 1.0639 1.0859 1.0562 1.0865 1.0917 1.0880 1.1052 1.0999 1.0660 1.0426 1.0526 1.0986 1.0794 1.0664 1.0670 1.0963 0.0008 0.0029 0.0114 0.0170 0.0295 0.0343 0.0396 0.0303 0.0406 0.0403 0.0934 0.1202 0.1804 0.1307 0.0750 0.1572 0.2042 0.2076 0.1277 0.1320 0.1770 0.1746 0.2904 0.3965 0.6744 0.9411 0.9393 0.8856 0.8923 0.4094 0.6218 0.9278 0.4572 0.3888 0.8731 1.6115 0.7925 0.6920 0.6342 2.0511 1.2967 3.4097 2.1936 1.7353 1.8967 3.1761 1.7797 1.3531 3.0038 1.8149 1.8197 1.7110 1.5778 1.6020 1.1565 0.9854 1.8302 1.3225 1.7375 1.1192 2.4140 1.2281 1.4949 1.5252 1.1242 1.2997 1.3364 1.4375 1.5542 2.2838 1.5104 1.8043 1.7073 5.8506 3.6575 1.4097 4.8042 3.4022 3.4051 5.9634 1.7670 5.6981 5.6091 5.8848 6.0030 6.0164 6.1731 6.7986 6.9772 7.0340 7.2604 7.9172 7.9721 8.0162 8.1634 8.4941 0.7155 2.0187 6.4593 1.6578 0.8615 1.2125 7.0629 13.5882 18.9095 2.5667 11.4476 32.5264 8.8064 17.8153 115.6819 6.8571 6.2936 36.7176 111.4011 52.9852 27.3083 72.3485 30.6903 49.7703 8.5772 9.8240 3.1102 7.3721 18.3980 104.7617 10.8691 60.7154 141.6507 154.6125 48.8513 8.8118 77.0730 41.7199 84.1186 119.7888 35.4323 38.0262 40.4759 82.6136 2.3114 59.5545 43.4885 20.1073 148.7154 39.4741 27.4409 1.7016 22.1259 10.1516 44.7434 6.7220 24.6070 26.3192 26.5018 15.0258 120.7033 8.8816 31.4847 6.2222 0.2010 3.2035 16.0963 1.7541 4.9892 9.6200 29.3667 9.2448 44.8386 15.1669 7.7623 8.2777 289.0938 308.6284 45.8842 372.2705 23.6732 54.3091 22.1769 18.9288 12.1309 9.6469 48.5683 18.8479 196.6376 0.4026 92.6724 0.5539 49.0577 13.2244 14.4813 63.2292 8 8 8 8 8 7 7 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 0.04 -0.10 -0.04 -0.10 0.02 -0.02 0.01 0.01 0.03 0.26 0.01 0.09 -0.09 0.15 0.12 -0.03 -0.06 -0.09 -0.01 -0.10 -0.12 -0.09 0.10 0.07 -0.05 0.03 0.01 -0.07 0.09 0.08 -0.06 0.00 -0.03 -0.02 -0.07 -0.08 0.01 0.02 0.04 0.10 -0.02 0.02 0.22 -0.07 0.00 -0.05 0.02 -0.02 0.00 -0.13 -0.16 -0.04 -0.01 -0.03 -0.06 0.06 0.04 -0.10 0.01 -0.04 -0.03 -0.07 -0.12 0.00 0.06 0.10 0.12 0.04 0.07 0.19 -0.12 -0.06 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