Gaussian 09 GINC-KIMIK2063 CBGUSER 000266940 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.13689999999986 0 1 AuxInfo=1/0/N:16,21,15,19,14,13,17,20,12,18,9,11,8,10,7,4,3,2,6,5,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,19.1/rA:34OOOOOO1NN2NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s5;;s1s7;s2s12;s3s13;s1s14;s4s15;s7s9;s7s8s10;s8s17;s6s11s19;s9s11;s12;s13;s14;s15;s16;s16;s2;s3;s9;s4;s10;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31887.inp" -scrdir="/scratch/" chk=000266940.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 000266940 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 21 12 15 13 28 14 29 16 31 10 34 20 12 17 18 18 19 17 21 30 18 32 20 21 13 22 14 23 15 24 16 25 26 27 19 20 33 1.4349 1.4558 1.4135 0.9866 1.4327 0.9856 1.4265 0.9837 1.4243 1.0128 1.1996 1.4684 1.4036 1.4557 1.3384 1.3938 1.3929 1.4353 1.0284 1.4415 1.0391 1.4586 1.2933 1.5533 1.1269 1.5576 1.1152 1.5482 1.1103 1.5358 1.1168 1.1047 1.1117 1.4217 1.4747 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 12 13 14 16 10 12 12 17 18 17 17 21 5 5 18 20 1 1 1 7 7 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 16 4 4 4 15 15 26 7 7 9 7 7 8 8 8 17 6 6 11 9 9 11 1 2 3 4 5 7 7 7 8 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 28 29 31 34 17 18 18 19 21 30 30 18 32 32 21 7 13 22 13 22 22 12 14 23 14 23 23 13 15 24 15 24 24 14 16 25 16 25 25 15 26 27 26 27 27 9 19 19 8 10 10 17 20 20 11 19 19 11 33 33 111.9167 112.0528 110.3759 110.42 104.4989 132.1776 123.2713 104.5031 106.4163 115.4137 122.064 122.2084 108.8687 101.6722 110.1533 124.5679 109.2268 106.3338 104.1445 115.3928 108.4528 112.6348 110.8244 111.2389 102.614 105.0141 114.3327 112.995 108.7491 108.2447 109.5213 106.2531 111.55 112.3802 105.7552 109.6233 102.7817 115.6113 112.2076 109.9651 108.7636 110.6595 103.2297 111.8029 111.8182 110.236 131.0289 107.1122 121.8509 111.7902 118.4047 129.7565 110.0949 128.1717 121.7305 119.6477 128.3923 111.9599 124.4648 113.7923 121.7407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 15 15 15 12 12 12 28 28 28 29 29 29 31 31 31 34 34 17 17 17 18 18 18 12 12 18 18 12 12 17 17 19 19 18 18 21 21 30 30 17 17 30 30 5 5 32 32 21 21 20 20 1 1 1 7 7 7 22 22 22 2 2 2 12 12 12 23 23 23 3 3 3 13 13 13 24 24 24 1 1 1 14 14 14 25 25 25 7 7 9 9 8 8 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 17 17 17 17 19 19 19 19 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 10 10 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 19 19 17 17 17 17 21 21 21 21 18 18 18 18 20 20 21 21 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 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 7 13 22 14 16 25 12 14 23 13 15 24 15 26 27 18 32 1 13 22 1 13 22 9 19 9 19 8 10 8 10 7 10 17 20 7 19 7 19 11 33 11 33 7 8 7 8 6 19 9 33 2 14 23 2 14 23 2 14 23 3 15 24 3 15 24 3 15 24 1 16 25 1 16 25 1 16 25 4 26 27 4 26 27 4 26 27 8 20 8 20 6 11 6 11 -102.1119 23.0201 142.1923 -20.4931 104.7762 -138.3134 -53.3516 63.0836 -175.8213 -91.214 153.7552 30.9198 -77.9632 45.2199 163.1492 -87.0368 156.7067 88.9328 -30.7533 -158.162 -88.1354 152.1784 24.7697 0.7051 179.6672 178.1735 -2.8644 -179.8075 -2.0994 2.4362 -179.8556 -0.9252 -178.3026 -0.9666 179.6553 178.6247 -0.2075 -7.6785 173.4893 -0.808 179.7264 -174.4948 6.0396 89.2211 -93.5475 -160.0974 17.1341 179.9114 -0.1728 1.0159 -179.5591 104.6303 -15.5876 -140.0022 -134.1067 105.6754 -18.7393 -8.8288 -129.0468 106.5386 127.4179 -116.2649 6.5236 -112.6393 3.6779 126.4664 12.6177 128.9349 -108.2766 125.9368 4.4565 -122.7498 9.281 -112.1993 120.5943 -112.9825 125.5372 -1.6692 97.1338 -25.361 -149.5158 -143.4868 94.0184 -30.1363 -15.1641 -137.6589 98.1864 2.5065 -178.0684 -178.4153 1.0099 -1.5866 178.5068 179.1001 -0.8065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 202 204 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= 11628 NPrTT= 60511 LenC2= 10467 LenP2D= 34169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.45D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00288 0.00532 0.00863 0.00882 0.01119 0.01230 0.01251 0.01354 0.01465 0.01590 0.01674 0.01767 0.01859 0.02035 0.02411 0.02804 0.03289 0.03686 0.04109 0.04437 0.04591 0.04773 0.05190 0.05495 0.05705 0.05921 0.06255 0.06378 0.06727 0.06999 0.07253 0.08081 0.08894 0.09768 0.11548 0.11885 0.12977 0.13497 0.13953 0.15277 0.15636 0.15943 0.16961 0.16969 0.17776 0.18934 0.19771 0.20603 0.21987 0.22633 0.22944 0.24163 0.24319 0.24764 0.25024 0.25129 0.25509 0.26552 0.27943 0.29990 0.30914 0.31848 0.31915 0.32147 0.32519 0.32622 0.33207 0.33386 0.33578 0.34329 0.34707 0.35649 0.36213 0.38026 0.38514 0.38857 0.39895 0.41217 0.41429 0.41761 0.42507 0.43338 0.44094 0.45085 0.45477 0.46681 0.49958 0.50104 0.51167 0.54690 0.56400 0.59018 0.65524 0.74323 0.95613 RFO step: Lambda=-1.38015216D-07. 1 2 0.00054062 0.00000048 0.00000046 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.79365 2.84440 2.75833 1.87864 2.78811 1.86460 2.74300 1.89208 2.87446 1.89059 2.37449 2.78834 2.65156 2.70812 2.52659 2.65878 2.61151 2.65836 1.96467 2.64448 1.94665 2.75540 2.48341 2.92320 2.08313 2.95342 2.07763 2.96458 2.08645 2.93092 2.08312 2.09046 2.09051 2.66775 2.78592 2.07339 1.87280 1.90075 1.95419 1.91588 1.76971 2.32381 2.10281 1.82144 1.83644 2.01426 2.11179 2.11724 1.95822 1.82421 1.94257 2.12088 1.96607 1.76478 1.83146 2.05773 1.87957 1.95099 1.89844 1.93540 1.83043 1.81884 2.01899 1.96296 1.87045 1.99758 1.90605 1.83142 1.89512 1.95742 1.81202 1.92885 1.81659 2.01995 1.96651 1.90689 1.93820 1.95665 1.84052 1.93723 1.89916 1.88806 2.27366 1.87314 2.13503 1.97281 2.08238 2.22682 1.91892 2.25463 2.10926 2.10939 2.19298 1.98081 2.20310 1.99450 2.08558 -1.44827 0.76437 2.79502 -0.54778 1.62889 -2.60898 -0.81625 1.17401 -2.98608 -2.98105 1.27934 -0.93131 -1.33663 0.84155 2.89221 -1.76759 2.40849 2.22379 0.17809 -2.04830 -1.24753 2.98996 0.76357 -0.40202 2.79552 3.03174 -0.05391 -2.86501 0.22848 0.03024 3.12373 0.00668 -3.08197 -0.04191 3.12899 -3.14124 -0.06287 -0.29560 2.78277 -0.00223 -3.14124 -2.84686 0.29732 1.25820 -1.93927 -2.98773 0.09799 3.11810 -0.02046 0.04409 -3.10021 1.39829 -0.66699 -2.83126 -2.73407 1.48383 -0.68044 -0.54223 -2.60751 1.51141 2.45720 -1.69565 0.40032 -1.78619 0.34414 2.44011 0.41380 2.54413 -1.64308 2.14894 0.03221 -2.17976 0.10366 -2.01308 2.05814 -1.95040 2.21605 0.00408 0.92919 -1.25989 2.94754 2.98194 0.79286 -1.28289 -1.05959 3.03451 0.95876 0.06158 -3.10648 -3.02950 0.08563 -0.06994 3.06845 3.10375 -0.04105 0.00004 0.00002 0.00001 0.00001 -0.00003 0.00008 0.00001 0.00001 0.00009 0.00002 -0.00008 0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00009 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00004 0.00009 -0.00003 -0.00002 -0.00004 -0.00003 0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00037 -0.00020 -0.00027 0.00022 0.00040 0.00031 -0.00026 -0.00022 -0.00020 -0.00272 -0.00272 -0.00262 -0.00056 -0.00050 -0.00053 -0.00023 0.00006 -0.00015 -0.00020 -0.00030 0.00027 0.00022 0.00012 0.00062 -0.00004 0.00026 -0.00040 -0.00034 -0.00036 0.00001 -0.00001 0.00039 0.00042 -0.00065 -0.00035 -0.00088 -0.00013 -0.00113 -0.00038 0.00016 0.00028 0.00043 0.00055 0.00060 0.00057 0.00020 0.00017 -0.00011 -0.00045 0.00015 0.00003 0.00017 0.00011 0.00010 0.00017 0.00010 0.00009 0.00029 0.00022 0.00022 -0.00002 0.00002 0.00001 0.00002 0.00006 0.00005 -0.00001 0.00003 0.00002 -0.00033 -0.00048 -0.00037 -0.00017 -0.00032 -0.00021 -0.00037 -0.00052 -0.00042 -0.00009 -0.00009 -0.00022 0.00005 0.00005 -0.00007 -0.00005 -0.00005 -0.00017 0.00067 0.00040 0.00007 -0.00020 -0.00021 0.00015 0.00011 0.00047 2.79373 2.84437 2.75835 1.87864 2.78805 1.86473 2.74298 1.89208 2.87482 1.89063 2.37444 2.78828 2.65154 2.70819 2.52658 2.65872 2.61153 2.65839 1.96462 2.64455 1.94668 2.75538 2.48339 2.92323 2.08315 2.95340 2.07765 2.96446 2.08647 2.93100 2.08313 2.09047 2.09054 2.66777 2.78595 2.07339 1.87288 1.90072 1.95404 1.91586 1.76967 2.32394 2.10276 1.82145 1.83646 2.01428 2.11169 2.11724 1.95806 1.82400 1.94251 2.12089 1.96599 1.76477 1.83138 2.05792 1.87956 1.95095 1.89845 1.93545 1.83038 1.81884 2.01896 1.96298 1.87024 1.99768 1.90604 1.83148 1.89531 1.95730 1.81203 1.92891 1.81657 2.02007 1.96644 1.90679 1.93816 1.95662 1.84041 1.93731 1.89921 1.88810 2.27375 1.87311 2.13500 1.97277 2.08235 2.22690 1.91893 2.25463 2.10926 2.10939 2.19297 1.98083 2.20308 1.99450 2.08561 -1.44864 0.76417 2.79475 -0.54756 1.62929 -2.60867 -0.81651 1.17379 -2.98627 -2.98377 1.27662 -0.93393 -1.33719 0.84105 2.89168 -1.76782 2.40855 2.22364 0.17788 -2.04861 -1.24725 2.99018 0.76369 -0.40140 2.79548 3.03199 -0.05431 -2.86534 0.22812 0.03025 3.12372 0.00707 -3.08155 -0.04256 3.12864 3.14107 -0.06300 -0.29673 2.78239 -0.00206 -3.14096 -2.84642 0.29787 1.25880 -1.93870 -2.98753 0.09816 3.11799 -0.02091 0.04424 -3.10018 1.39847 -0.66688 -2.83116 -2.73390 1.48393 -0.68034 -0.54194 -2.60728 1.51162 2.45719 -1.69563 0.40033 -1.78617 0.34420 2.44016 0.41379 2.54416 -1.64306 2.14861 0.03173 -2.18014 0.10349 -2.01340 2.05792 -1.95077 2.21553 0.00367 0.92910 -1.25998 2.94733 2.98199 0.79291 -1.28297 -1.05964 3.03447 0.95859 0.06225 -3.10608 -3.02943 0.08543 -0.07015 3.06860 3.10386 -0.04058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000020 0.004075 0.000541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.051917e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 21 12 15 13 28 14 29 16 31 10 34 20 12 17 18 18 19 17 21 30 18 32 20 21 13 22 14 23 15 24 16 25 26 27 19 20 33 1.4783 1.5052 1.4596 0.9941 1.4754 0.9867 1.4515 1.0012 1.5211 1.0005 1.2565 1.4755 1.4031 1.4331 1.337 1.407 1.3819 1.4067 1.0397 1.3994 1.0301 1.4581 1.3142 1.5469 1.1023 1.5629 1.0994 1.5688 1.1041 1.551 1.1023 1.1062 1.1063 1.4117 1.4742 1.0972 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 12 13 14 16 10 12 12 17 18 17 17 21 5 5 18 20 1 1 1 7 7 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 16 4 4 4 15 15 26 7 7 9 7 7 8 8 8 17 6 6 11 9 9 11 1 2 3 4 5 7 7 7 8 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 28 29 31 34 17 18 18 19 21 30 30 18 32 32 21 7 13 22 13 22 22 12 14 23 14 23 23 13 15 24 15 24 24 14 16 25 16 25 25 15 26 27 26 27 27 9 19 19 8 10 10 17 20 20 11 19 19 11 33 33 107.3034 108.9051 111.9667 109.7716 101.3968 133.1443 120.482 104.3609 105.2203 115.4085 120.9967 121.3089 112.1975 104.5194 111.3012 121.5172 112.6476 101.1142 104.9352 117.8994 107.6914 111.7833 108.7724 110.89 104.8757 104.212 115.6799 112.4695 107.169 114.453 109.2087 104.9324 108.5826 112.1521 103.821 110.515 104.0829 115.7348 112.6729 109.2565 111.0506 112.1075 105.454 110.9953 108.8141 108.178 130.2714 107.3231 122.3282 113.0338 119.3115 127.5876 109.9461 129.1811 120.852 120.8592 125.6485 113.492 126.2283 114.2765 119.495 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 15 15 15 12 12 12 28 28 28 29 29 29 31 31 31 34 34 17 17 17 18 18 18 12 12 18 18 12 12 17 17 19 19 18 18 21 21 30 30 17 17 30 30 5 5 32 32 21 21 20 20 1 1 1 7 7 7 22 22 22 2 2 2 12 12 12 23 23 23 3 3 3 13 13 13 24 24 24 1 1 1 14 14 14 25 25 25 7 7 9 9 8 8 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 17 17 17 17 19 19 19 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 10 10 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 19 19 17 17 17 17 21 21 21 21 18 18 18 18 20 20 21 21 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 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 7 13 22 14 16 25 12 14 23 13 15 24 15 26 27 18 32 1 13 22 1 13 22 9 19 9 19 8 10 8 10 7 10 17 20 7 19 7 19 11 33 11 33 7 8 7 8 6 19 9 33 2 14 23 2 14 23 2 14 23 3 15 24 3 15 24 3 15 24 1 16 25 1 16 25 1 16 25 4 26 27 4 26 27 4 26 27 8 20 8 20 6 11 6 -82.9797 43.7952 160.1427 -31.3856 93.3287 -149.4834 -46.7675 67.266 -171.0896 -170.8015 73.3006 -53.3601 -76.5832 48.2172 165.7114 -101.2754 137.9963 127.4135 10.2038 -117.3592 -71.4779 171.3123 43.7494 -23.0342 160.1716 173.7057 -3.0885 -164.1529 13.0908 1.7327 178.9764 0.3829 -176.5839 -2.4015 179.278 180.0203 -3.602 -16.9369 159.4408 -0.1277 -179.9798 -163.113 17.035 72.0895 -111.1119 -171.1842 5.6143 178.654 -1.172 2.5262 -177.6287 80.1164 -38.2156 -162.2191 -156.6507 85.0173 -38.9862 -31.0672 -149.3992 86.5973 140.7874 -97.1537 22.9369 -102.3414 19.7175 139.8081 23.7089 145.7678 -94.1416 123.1253 1.8453 -124.8912 5.9391 -115.3409 117.9226 -111.7495 126.9705 0.234 53.2386 -72.1866 168.8817 170.8525 45.4273 -73.5044 -60.71 173.8648 54.9331 3.5282 -177.9882 -173.5774 4.9062 -4.0072 175.809 177.8318 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.13689999999986 AuxInfo=1/0/N:16,21,15,19,14,13,17,20,12,18,9,11,8,10,7,4,3,2,6,5,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,19.1/rA:34OOOOOO1NN2NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s5;;s1s7;s2s12;s3s13;s1s14;s4s15;s7s9;s7s8s10;s8s17;s6s11s19;s9s11;s12;s13;s14;s15;s16;s16;s2;s3;s9;s4;s10;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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4.219495 3.270522 4.640479 5.890397 6.118800 4.188761 5.378030 5.022509 3.225601 2.349501 2.884274 5.217659 4.909513 5.002488 0.000000 4.074390 6.088411 6.633822 4.768504 2.039747 5.550818 3.313523 2.592957 5.617938 1.030125 6.363265 3.882542 5.418803 6.084714 5.276426 5.216474 4.249739 2.016638 3.912039 5.190346 6.479396 3.596336 5.886924 7.019758 5.929636 4.955682 6.297628 5.866602 7.346369 6.114979 3.790684 0.000000 6.389147 6.257323 3.925574 6.902076 7.473289 4.445640 4.614840 5.221421 2.109957 6.892026 2.085828 5.402706 5.007514 5.118831 6.000146 5.738109 3.325943 5.541177 3.838638 3.416973 1.097191 6.149730 4.232902 5.847084 7.013715 4.781939 5.983853 7.010431 4.360988 2.416895 6.890011 7.527240 0.000000 2.048416 4.733620 5.320980 2.860895 1.000455 7.103269 3.148265 4.082664 5.530387 1.978905 7.113626 2.870256 4.218302 4.405564 3.191628 3.428658 4.468724 2.861595 4.904189 6.352264 6.747330 2.927517 5.094273 5.145025 3.509187 3.739770 4.441554 4.212585 5.858892 5.557631 2.128489 2.705278 7.603621 0.000000 0.4455708 0.2653922 0.2154732 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= 229 229 229 230 230 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 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 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= 11628 NPrTT= 60511 LenC2= 10521 LenP2D= 34529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.45D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1112.09551987470 -1111.21361880148 0.881901073224 -1112.05498434633 -0.841365544853 -1112.41842238250 -0.363438036168 -1112.47049993255 -0.052077550051 -1112.49281793624 -0.022318003687 -1112.49780617636 -0.004988240127 -1112.49823759577 -0.000431419404 -1112.49826244726 -0.000024851494 -1112.49826541393 -0.000002966664 -1112.49818865537 0.000076758557 -1112.49818841682 0.000000238545 -1112.49818899764 -0.000000580817 -1112.49818907648 -0.000000078836 -1112.49818909165 -0.000000015173 -1112.49818909202 -0.000000000374 -1112.49818909206 -0.000000000039 -1112.49818909207 -0.000000000010 -1112.49818909 18 1.108482280738e+03 -6.282436469719e+03 2.222622736679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.84222083e+00 -1.23825403e+00 1.21292082e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006039351 -0.019883741 -0.018383991 -0.011654591 -0.024364398 0.019868129 0.000121492 0.027133877 0.012198191 -0.009467315 0.006231719 -0.026306677 -0.039865097 0.001983561 -0.046775931 0.081761678 0.003728115 -0.018657831 0.017183293 -0.003374740 0.000188503 -0.002255069 -0.012815770 -0.004445573 0.011107547 -0.000254288 -0.003110656 0.026825497 0.015203104 0.040219843 0.008591444 0.011434413 0.002199398 0.015787334 -0.006653082 0.001840090 0.006330158 0.000734463 -0.002121103 0.001650398 -0.004630315 -0.003235750 -0.009498876 -0.000786665 -0.001639651 -0.008345576 0.014566385 0.008403809 0.004437520 0.003032885 0.003458787 -0.003359449 -0.003041164 0.011276457 -0.006918672 0.001612433 0.001940358 -0.078448204 -0.006732414 0.016825287 -0.021239665 -0.014915555 0.000046131 0.007423705 0.014540879 0.007208496 -0.002849638 0.000262621 -0.010104705 0.004579422 -0.003809719 -0.000888936 0.003196632 0.011815924 0.004429999 0.001778751 -0.001148201 0.005626148 0.004842433 -0.008282627 0.000393651 -0.001617926 -0.002312428 -0.002295531 0.000500598 0.002390589 0.001976251 -0.006353697 0.004292569 0.001879437 0.001133629 -0.003170923 -0.004375371 -0.004177350 0.003013016 0.008857735 0.001703754 -0.002319892 -0.001667677 0.013135189 -0.003480629 -0.004827320 0.081761678 0.016347547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1112.53518041941 -1112.53522024225 -0.000039822834 -1112.53521981817 0.000000424077 -1112.53527800677 -0.000058188602 -1112.53527602358 0.000001983190 -1112.53527873554 -0.000002711963 -1112.53527875874 -0.000000023191 -1112.53527882800 -0.000000069264 -1112.53527883000 -0.000000002005 -1112.53527883028 -0.000000000276 -1112.53527883035 -0.000000000071 -1112.53527883033 0.000000000017 -1112.53527883 12 1.107821273506e+03 -6.329243886507e+03 2.246151196739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85927 0.94758 0.92380 1.09350 1.12606 1.17308 0.28792 0.34867 0.39114 1.13237 0.85940 0.94860 0.91699 1.23513 1.06812 1.13125 0.43361 0.30949 0.37533 1.13224 0.85963 0.93079 0.91948 1.17688 0.97176 1.31673 0.44666 0.24118 0.52500 1.13233 0.85950 0.94412 0.90502 1.17448 1.21898 1.05047 0.37743 0.43008 0.35269 1.13256 0.85921 0.96521 0.94239 0.97055 1.31756 1.07130 0.25526 0.51730 0.41012 1.13255 0.85912 0.97968 0.85989 1.04177 1.21598 1.10530 0.22127 0.41133 0.37140 1.15920 0.83093 0.82239 0.73241 1.02097 1.01317 1.05179 0.18581 0.13564 0.27974 1.15984 0.83020 0.89360 0.77543 1.05638 0.88346 0.95912 0.17934 0.04315 0.20589 1.15913 0.83107 0.82792 0.74016 1.03461 1.00686 1.08770 0.20269 0.17070 0.32136 1.15959 0.83063 0.86219 0.81395 0.93700 1.06867 0.94680 0.18444 0.29250 0.21805 1.15982 0.83028 0.89368 0.73319 0.98495 1.02775 0.89867 -0.00192 0.27984 0.19239 1.17449 0.81396 0.75063 0.59870 0.78338 0.94288 0.79753 0.01833 0.24853 0.06206 1.17443 0.81398 0.74285 0.57882 0.84372 0.80189 0.90957 0.08340 0.04482 0.17224 1.17449 0.81400 0.74479 0.59305 0.92988 0.70652 0.89798 0.19992 0.00078 0.09379 1.17451 0.81394 0.74963 0.54620 0.86570 0.77131 0.89257 0.13119 0.10021 0.04058 1.17438 0.81425 0.74125 0.61288 0.95680 0.88184 0.75647 0.21489 0.13379 0.06758 1.17425 0.81410 0.76177 0.22233 0.90868 0.82885 0.85831 0.03992 0.00461 0.08598 1.17430 0.81420 0.77707 0.22596 0.84686 0.86686 0.85195 0.18709 0.01550 0.12112 1.17427 0.81400 0.75549 0.42654 0.88989 0.87566 0.85082 0.06248 0.09126 0.16795 1.17450 0.81400 0.78745 0.27841 0.86974 0.83371 0.79433 0.08125 0.19134 0.15388 1.17445 0.81426 0.78120 0.43019 0.87032 0.84714 0.84317 0.15940 0.16011 0.17424 0.50832 0.15886 0.51259 0.19601 0.51258 0.20730 0.51523 0.22580 0.51430 0.25743 0.51442 0.27096 0.48181 0.15606 0.47705 0.13755 0.46102 0.14528 0.46637 0.16266 0.49084 0.17877 0.51209 0.24674 0.46751 0.13780 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.283475 -0.410269 -0.520353 -0.445086 -0.441475 -0.198297 -0.232059 0.013587 -0.382203 -0.313821 0.001341 -0.190499 -0.165723 -0.155189 -0.085853 -0.354124 0.301198 0.119096 -0.108369 0.021387 -0.254476 0.332822 0.291399 0.280118 0.258968 0.228270 0.214629 0.362131 0.385403 0.393696 0.370971 0.330385 0.241176 0.394696 0.00000 -4.70611604e+00 -8.02541879e-01 1.16029872e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.9618 -2.0399 2.9492 12.4877 -141.5534 -118.1081 -137.2996 -22.8592 -7.7142 4.7297 -9.2331 14.2123 -4.9792 -22.8592 -7.7142 4.7297 -180.0783 -20.3097 -3.2330 -42.8119 -58.6645 -11.4896 54.0520 12.9299 -20.9539 -20.5106 -3806.2324 -1710.7762 -1827.3705 -776.0486 -135.5622 -582.1127 -280.8856 -108.3810 -234.7172 -915.2455 -972.1775 -564.3880 -116.6703 -84.0556 -207.2296 0 -1112.5352788 3.991E-9 3.115E-5 -6.8645638,10.5664812,-3.7019174,-16.9952325,-5.7353204,3.5164162 C01 [X(C10H13N5O6)] -4.706116 -0.8025419 1.1602987 @ -0.000017734 0.000008033 -0.000034088 -0.000013534 -0.000007505 0.000013823 0.000059588 -0.000065768 0.000044780 -0.000018094 0.000008160 -0.000010039 -0.000030443 0.000033811 -0.000090811 -0.000073212 -0.000014412 0.000043782 -0.000027127 -0.000014896 0.000049965 -0.000031711 0.000042457 0.000000657 -0.000012429 -0.000005189 0.000048501 0.000042154 -0.000059965 0.000084896 -0.000025150 -0.000026973 0.000020027 0.000066542 0.000029136 0.000037774 -0.000015080 0.000015536 -0.000023712 -0.000006989 -0.000030069 -0.000021374 -0.000006389 0.000018854 0.000041285 0.000010562 0.000026147 0.000005768 -0.000033518 0.000011044 -0.000043738 0.000053269 0.000009275 -0.000019561 0.000016370 -0.000053952 0.000017856 0.000079863 0.000025093 -0.000028313 0.000038996 0.000019077 0.000012077 -0.000010638 -0.000012828 -0.000005613 0.000007299 -0.000012368 0.000007473 -0.000020598 0.000009909 -0.000027487 -0.000001173 0.000007273 -0.000001261 0.000003884 0.000002435 -0.000009409 0.000002313 0.000008396 -0.000019002 -0.000003420 -0.000004330 -0.000017852 -0.000068467 0.000032280 -0.000035166 0.000029683 -0.000001452 -0.000039340 0.000018953 0.000014753 -0.000004521 0.000007422 0.000003553 -0.000016148 -0.000003943 -0.000010558 0.000014593 -0.000017251 -0.000004958 0.000004178 286.13689999999986 AuxInfo=1/0/N:16,21,15,19,14,13,17,20,12,18,9,11,8,10,7,4,3,2,6,5,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,19.1/rA:34OOOOOO1NN2NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s5;;s1s7;s2s12;s3s13;s1s14;s4s15;s7s9;s7s8s10;s8s17;s6s11s19;s9s11;s12;s13;s14;s15;s16;s16;s2;s3;s9;s4;s10;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000266940 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H13N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.13689999999986 0 1 AuxInfo=1/0/N:16,21,15,19,14,13,17,20,12,18,9,11,8,10,7,4,3,2,6,5,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,19.1/rA:34OOOOOO1NN2NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s5;;s1s7;s2s12;s3s13;s1s14;s4s15;s7s9;s7s8s10;s8s17;s6s11s19;s9s11;s12;s13;s14;s15;s16;s16;s2;s3;s9;s4;s10;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-856.inp" -scrdir="/scratch/" chk=000266940-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 000266940 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000290 0.000077 0.033173 0.010569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.393719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1862.7361097300 236 556 236 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 286.13689999999986 AuxInfo=1/0/N:16,21,15,19,14,13,17,20,12,18,9,11,8,10,7,4,3,2,6,5,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,19.1/rA:34OOOOOO1NN2NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s5;;s1s7;s2s12;s3s13;s1s14;s4s15;s7s9;s7s8s10;s8s17;s6s11s19;s9s11;s12;s13;s14;s15;s16;s16;s2;s3;s9;s4;s10;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.936545 0.000000 3.540148 3.629113 0.000000 2.880250 5.598222 4.292299 0.000000 2.752507 5.437107 5.636733 2.922136 0.000000 7.087860 8.069686 6.735386 7.208414 6.465214 0.000000 2.458157 3.774610 3.491298 3.832414 3.101872 4.697412 0.000000 4.420570 5.976991 5.458911 4.884845 3.458731 3.097111 2.310995 0.000000 4.351849 4.591807 2.738852 5.186638 5.459308 4.165742 2.526948 3.619788 0.000000 3.066511 5.126550 5.672102 4.058862 1.521097 5.549506 2.444500 2.455292 4.886139 0.000000 6.429687 6.872435 5.017586 6.774342 6.740081 2.363140 4.168762 3.815227 2.427165 5.968831 0.000000 1.478334 2.444726 3.285597 3.898589 3.287583 6.122816 1.475526 3.668313 3.332813 2.881136 5.380486 0.000000 2.336662 1.459647 2.445561 4.655121 4.737742 6.826096 2.589612 4.867604 3.223460 4.424928 5.564739 1.546892 0.000000 2.419687 2.489988 1.475404 3.897975 4.940063 7.349879 3.243829 5.484625 3.526735 5.063817 5.929084 2.454091 1.562881 0.000000 1.505194 3.295503 2.560106 2.475837 3.758079 7.419917 3.108407 5.139809 4.196735 4.283472 6.405857 2.403072 2.483396 1.568786 0.000000 2.511457 4.700547 2.853821 1.451531 3.627545 6.825149 3.257454 4.779159 4.094776 4.347159 5.948903 3.245405 3.610292 2.641892 1.550977 0.000000 3.692242 4.518530 3.393391 4.593290 4.279954 3.684092 1.403145 2.308168 1.381949 3.568688 2.782745 2.641514 3.184433 3.717305 3.943420 3.809185 0.000000 3.162059 4.913913 4.840401 4.057193 2.424962 4.343116 1.433075 1.337012 3.603016 1.399399 4.572607 2.525104 3.910939 4.554687 4.073876 3.971527 2.240536 0.000000 4.671787 5.770110 4.727753 5.188993 4.441889 2.431358 2.267460 1.406968 2.447302 3.554143 2.452183 3.705159 4.513920 5.076599 5.084483 4.708500 1.411712 2.180567 0.000000 6.067142 6.924061 5.500389 6.358880 5.838104 1.256528 3.670100 2.602659 2.910268 4.965061 1.458097 5.061036 5.642731 6.137762 6.313193 5.807046 2.510163 3.626481 1.474247 0.000000 5.724370 5.900653 3.835553 6.257706 6.544557 3.551975 3.721332 4.130846 1.406744 5.892636 1.314164 4.693587 4.584730 4.843468 5.525570 5.220854 2.357324 4.518313 2.742673 2.420012 0.000000 2.059282 2.533431 4.316805 4.670749 3.385185 6.450691 2.093066 3.856636 4.112999 2.693571 5.957092 1.102347 2.207633 3.389248 3.311128 4.230588 3.288230 2.681993 4.120899 5.493966 5.394436 0.000000 3.339398 2.040414 2.499273 5.445306 5.485993 6.421256 2.835143 4.915522 2.685256 4.956423 4.946222 2.252910 1.099432 2.228176 3.402294 4.297078 2.965352 4.199684 4.297599 5.216652 3.909906 2.797458 0.000000 3.128456 2.501292 2.113709 4.626623 5.797091 8.403660 4.291557 6.562988 4.459744 5.990284 6.873907 3.317562 2.182067 1.104101 2.233016 3.432794 4.771666 5.590583 6.150527 7.177371 5.716327 4.089827 2.780801 0.000000 2.070805 3.667176 3.344311 2.733560 4.220333 8.493526 4.133323 6.116452 5.273365 4.967271 7.498307 3.260891 3.239819 2.238182 1.102341 2.179082 5.040117 4.986416 6.157245 7.403514 6.594999 3.992314 4.230179 2.410034 0.000000 2.878882 4.834702 2.600321 2.130560 3.723483 5.780057 2.678524 4.007850 3.173016 4.130069 4.867368 3.111779 3.528688 2.814986 2.204251 1.106224 2.906365 3.427179 3.748004 4.749788 4.202250 4.142694 3.975010 3.789023 3.102746 0.000000 3.451268 5.308964 2.947243 2.046092 4.657953 7.510788 4.253986 5.745258 4.631995 5.447143 6.446666 4.202084 4.271107 2.992614 2.176234 1.106252 4.612227 5.032324 5.537382 6.484280 5.638890 5.220016 4.889604 3.546783 2.467002 1.791949 0.000000 2.546252 0.994132 4.085030 5.267641 5.032260 8.521189 3.980675 6.148679 5.214102 4.911244 7.497563 2.517727 2.014739 2.725112 3.075407 4.572227 4.957283 4.957048 6.145004 7.411971 6.579654 2.488356 2.871991 2.683694 3.219209 4.897336 5.209612 0.000000 4.137367 4.383235 0.986705 4.377555 6.175522 7.353391 4.326200 6.191220 3.494696 6.393611 5.587855 4.137403 3.328924 2.059012 2.888810 2.941987 4.203824 5.602901 5.461012 6.147005 4.413398 5.189076 3.447417 2.379048 3.457896 2.847207 2.655889 4.749904 0.000000 4.080218 4.109989 1.761986 4.955282 5.641753 5.174408 2.844645 4.397517 1.039659 5.272092 3.336664 3.243020 2.745060 2.737192 3.639625 3.680246 2.114356 4.128100 3.368856 3.921832 2.140055 4.153605 2.258800 3.578883 4.650399 2.920103 4.065385 4.747168 2.526670 0.000000 2.683853 5.553170 4.639293 1.001243 1.977576 6.661966 3.337175 4.121639 5.053504 3.142685 6.496640 3.559468 4.609953 4.183480 2.803561 2.023036 4.219495 3.270522 4.640479 5.890397 6.118799 4.188761 5.378030 5.022508 3.225600 2.349501 2.884273 5.217659 4.909513 5.002489 0.000000 4.074390 6.088411 6.633823 4.768503 2.039747 5.550818 3.313524 2.592958 5.617938 1.030125 6.363265 3.882542 5.418803 6.084714 5.276426 5.216475 4.249739 2.016638 3.912039 5.190347 6.479396 3.596336 5.886924 7.019758 5.929636 4.955683 6.297629 5.866602 7.346369 6.114979 3.790685 0.000000 6.389147 6.257323 3.925573 6.902076 7.473289 4.445641 4.614839 5.221421 2.109957 6.892026 2.085828 5.402706 5.007514 5.118831 6.000145 5.738108 3.325943 5.541177 3.838638 3.416973 1.097191 6.149730 4.232902 5.847083 7.013714 4.781938 5.983853 7.010431 4.360987 2.416894 6.890011 7.527240 0.000000 2.048416 4.733620 5.320980 2.860894 1.000455 7.103270 3.148266 4.082665 5.530387 1.978906 7.113626 2.870256 4.218302 4.405564 3.191628 3.428658 4.468725 2.861595 4.904189 6.352264 6.747330 2.927517 5.094273 5.145025 3.509187 3.739770 4.441555 4.212585 5.858892 5.557631 2.128489 2.705279 7.603621 0.000000 C10H13N5O6 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 0 286.13689999999986 AuxInfo=1/0/N:16,21,15,19,14,13,17,20,12,18,9,11,8,10,7,4,3,2,6,5,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,19.1/rA:34OOOOOO1NN2NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s5;;s1s7;s2s12;s3s13;s1s14;s4s15;s7s9;s7s8s10;s8s17;s6s11s19;s9s11;s12;s13;s14;s15;s16;s16;s2;s3;s9;s4;s10;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4455707 0.2653922 0.2154732 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= 11628 NPrTT= 60511 LenC2= 10521 LenP2D= 34529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.45D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1112.14722537838 -1111.21817744576 0.929047932625 -1112.10040957877 -0.882232133011 -1112.45177687870 -0.351367299934 -1112.51324290628 -0.061466027576 -1112.52836752076 -0.015124614488 -1112.53446592276 -0.006098401992 -1112.53513264275 -0.000666719990 -1112.53521091449 -0.000078271738 -1112.53522032695 -0.000009412467 -1112.53520648256 0.000013844387 -1112.53520475946 0.000001723105 -1112.53520717412 -0.000002414659 -1112.53520716509 0.000000009031 -1112.53520727003 -0.000000104938 -1112.53520728035 -0.000000010327 -1112.53520728116 -0.000000000808 -1112.53520728117 -0.000000000011 -1112.53520728122 -0.000000000049 -1112.53520728 19 1.107821702580e+03 -6.329244450522e+03 2.246151430931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728648. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.43D+02 1.59D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.98D+02 1.98D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.23D+00 7.03D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.08D-03 2.45D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 89 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.76D-07 3.35D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 15 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 3.28D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 5.12D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.264 -7.491 172.028 5.969 -9.877 112.157 447.257 -3.082 344.529 23.046 -20.960 185.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4335.900S Sat Mar 3 08:04:19 2018 -18.84324 -18.83364 -18.81923 -18.81469 -18.77004 -18.72880 -14.10299 -14.08403 -14.07888 -14.02232 -14.00315 -10.04871 -10.02339 -10.02034 -10.01890 -10.01773 -10.00397 -9.99855 -9.99793 -9.97851 -9.95357 -1.02788 -1.00583 -0.99567 -0.97988 -0.97597 -0.94156 -0.93858 -0.92363 -0.85918 -0.82767 -0.81761 -0.76026 -0.74183 -0.71050 -0.66798 -0.63012 -0.61574 -0.60521 -0.59234 -0.58377 -0.55230 -0.53745 -0.52887 -0.52152 -0.50621 -0.49725 -0.47699 -0.46321 -0.46179 -0.45625 -0.44836 -0.44055 -0.43005 -0.42959 -0.42227 -0.41119 -0.39497 -0.39367 -0.37442 -0.36698 -0.35201 -0.34655 -0.34212 -0.33297 -0.30752 -0.30423 -0.29616 -0.28994 -0.27697 -0.27383 -0.26445 -0.25287 -0.24380 -0.23519 -0.22441 -0.20418 -0.19134 -0.08985 -0.06281 -0.05452 -0.04846 -0.01004 0.00466 0.01344 0.03466 0.03647 0.04272 0.04871 0.06430 0.06980 0.07507 0.07964 0.08759 0.09116 0.09878 0.10072 0.10538 0.11388 0.12477 0.12925 0.14777 0.14830 0.15747 0.16175 0.17553 0.17944 0.18944 0.19022 0.20811 0.22145 0.22571 0.23327 0.23808 0.24624 0.25859 0.26465 0.26604 0.28278 0.28691 0.29854 0.30310 0.30506 0.31371 0.32431 0.33103 0.33384 0.33917 0.34660 0.35465 0.36275 0.36660 0.37805 0.38228 0.39271 0.40486 0.40830 0.42520 0.42692 0.43828 0.45377 0.46240 0.47740 0.48582 0.50060 0.51049 0.51580 0.52667 0.54495 0.55398 0.57083 0.57368 0.58778 0.60524 0.62267 0.63043 0.65102 0.65410 0.66493 0.67615 0.69058 0.70149 0.71677 0.73351 0.74902 0.76065 0.76228 0.77859 0.78297 0.81009 0.81262 0.81850 0.82839 0.84782 0.86032 0.86266 0.87686 0.90232 0.91246 0.91878 0.92526 0.94009 0.95275 0.96639 0.97136 0.98712 0.99363 1.01557 1.02189 1.03794 1.04368 1.05843 1.06213 1.08628 1.10560 1.14185 1.15523 1.16220 1.17405 1.18621 1.22250 1.23885 1.28509 1.36915 1.38414 1.43682 1.45791 1.49765 1.55787 1.59294 1.61853 1.65567 1.70137 1.73583 1.82539 22.33312 22.37215 22.42439 22.46828 22.48093 22.51017 22.55351 22.57230 22.59923 22.67499 31.43615 31.47101 31.49424 31.50041 31.53770 41.42804 41.43569 41.45939 41.49798 41.52283 41.57352 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.283518 -0.410264 -0.520325 -0.445104 -0.441504 -0.198321 -0.232066 0.013692 -0.382287 -0.313838 0.001225 -0.190679 -0.165641 -0.155356 -0.085620 -0.354074 0.301277 0.119030 -0.108202 0.021390 -0.254374 0.332889 0.291334 0.280178 0.258858 0.228247 0.214621 0.362147 0.385398 0.393705 0.370943 0.330393 0.241169 0.394678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O N N N N N C C C C C C C C C C -0.283518 -0.048118 -0.134927 -0.074162 -0.046826 -0.198321 -0.232066 0.013692 0.011418 0.016556 0.001225 0.142210 0.125693 0.124822 0.173237 0.088794 0.301277 0.119030 -0.108202 0.021390 -0.013205 0.00000 -4.35083045e+00 -2.27258020e+00 -2.13988608e-01 2.14263741e+02 -7.49116754e+00 1.72028383e+02 5.96852242e+00 -9.87677967e+00 1.12157025e+02 -0.0012 -0.0010 -0.0008 3.3469 6.7725 11.9876 45.9454 54.7252 94.4006 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 45.7669 54.7091 94.3771 105.2720 117.5400 137.9084 145.0315 165.5725 185.6851 199.2896 213.6298 219.1776 233.2202 259.6072 266.0693 284.7904 305.3480 340.5177 358.9044 380.1222 410.1408 411.4926 429.6807 465.1789 475.5644 500.6130 512.9785 526.0117 589.7378 598.8123 618.3184 651.1367 676.4211 713.9472 718.3218 726.3188 764.2420 766.2860 777.6978 792.6014 800.3753 850.2884 864.0010 894.9638 895.0519 904.5442 931.3465 941.5076 969.8363 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