Gaussian 09 GINC-KIMIK2031 CBGUSER 000174743 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.16959999999983 0 1 AuxInfo=1/0/N:22,20,19,15,23,17,14,18,12,11,21,16,13,9,8,7,10,6,5,4,3,2,1/CRV:5.3,6.3,8.3,11.3,12.3,14.2,15.2,16.2/rA:42OOOOONN2N2N2NCCCCCC3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s2;s3s11;s1s6s11;s1s12;s4s14;s6s8;s6s7;s7s16;s2;s3;s9s10s18;s4;s8s9;s11;s12;s13;s14;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4707.inp" -scrdir="/scratch/" chk=000174743.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174743 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 19 19 19 20 20 20 22 22 22 23 13 14 11 19 12 20 15 22 10 42 13 16 17 17 18 16 23 21 23 21 41 12 13 24 14 25 26 15 27 28 29 18 30 21 31 32 33 34 35 36 37 38 39 40 1.4405 1.4465 1.413 1.4244 1.4275 1.4189 1.4168 1.4229 1.3746 0.9722 1.4611 1.367 1.371 1.3167 1.3723 1.3414 1.3507 1.3548 1.3551 1.4057 1.0123 1.5161 1.521 1.0984 1.5255 1.0957 1.0971 1.5223 1.0917 1.0961 1.096 1.3858 1.0815 1.3912 1.0932 1.0947 1.0938 1.0926 1.0948 1.0944 1.0941 1.0933 1.0943 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 11 12 15 10 13 13 16 17 16 21 5 5 21 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 6 6 11 1 1 1 12 12 15 4 4 4 14 14 28 6 6 8 6 6 7 7 7 16 2 2 2 31 31 32 3 3 3 34 34 35 9 9 10 4 4 4 37 37 38 8 8 9 1 2 3 4 5 6 6 6 7 8 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 14 19 20 22 42 16 17 17 18 23 23 21 41 41 12 13 24 13 24 24 11 14 25 14 25 25 6 11 26 11 26 26 12 15 27 15 27 27 14 28 29 28 29 29 8 18 18 7 30 30 16 21 21 31 32 33 32 33 33 34 35 36 35 36 36 10 18 18 37 38 39 38 39 39 9 40 40 108.8043 111.8589 111.2962 111.6975 101.8106 126.9368 126.103 106.9602 104.849 110.4697 117.5014 122.6473 117.0927 120.2378 113.054 111.9016 109.5938 101.4781 110.3688 110.2225 109.4702 108.8054 109.4594 102.3035 112.6144 113.92 109.7216 106.1617 107.8017 114.0511 106.8618 112.0955 106.4284 108.3762 105.3825 112.9446 114.9179 108.3296 108.6714 108.6717 109.6259 110.692 110.037 109.1195 127.524 105.2445 127.2315 112.2153 122.648 125.1357 110.7309 132.3979 116.8712 111.4598 111.062 107.7835 110.5189 107.6391 108.2208 111.3719 112.269 107.5586 110.6888 106.8668 107.8195 120.1907 119.0995 120.7098 110.4981 108.3111 110.4715 108.6508 110.2172 108.6291 128.8267 115.6628 115.5105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 14 14 14 13 13 13 19 19 19 11 11 11 20 20 20 12 12 12 22 22 22 15 15 15 42 42 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 17 17 23 23 16 16 23 23 21 21 5 5 41 41 2 2 2 13 13 13 24 24 24 2 2 2 12 12 12 24 24 24 3 3 3 11 11 11 25 25 25 1 1 1 12 12 12 27 27 27 6 6 8 8 7 7 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 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 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 13 13 13 14 14 14 11 11 11 19 19 19 12 12 12 20 20 20 15 15 15 22 22 22 10 10 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 16 16 23 23 21 21 23 23 21 21 21 21 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 21 21 21 21 6 11 26 12 15 27 12 13 24 31 32 33 11 14 25 34 35 36 14 28 29 37 38 39 21 41 1 11 26 1 11 26 8 18 8 18 7 30 7 30 6 30 16 21 6 18 9 40 10 18 8 40 9 18 9 18 3 14 25 3 14 25 3 14 25 1 6 26 1 6 26 1 6 26 1 15 27 1 15 27 1 15 27 4 28 29 4 28 29 4 28 29 7 21 7 21 9 10 9 10 -140.6077 -16.9212 103.3688 -7.4797 114.2708 -129.9384 -59.9945 -173.8347 63.5795 72.7377 -50.9713 -169.3567 -179.9961 -68.9481 56.1229 84.538 -40.2266 -158.6783 -179.9996 -59.4763 59.7043 -60.903 -179.8071 61.3307 119.383 -62.3305 -147.0843 93.9823 -30.4679 32.888 -86.0454 149.5045 0.0311 -179.9709 -179.9456 0.0524 179.9719 0.3109 -0.0512 -179.7122 0.0261 179.6771 0.0087 179.9721 179.9972 -0.0003 0.0045 179.9958 179.9339 -0.0147 0.0031 -179.9883 -1.2251 178.7226 -179.4593 0.4883 -42.1489 -157.4294 79.8593 77.8563 -37.4242 -160.1355 -165.295 79.4245 -43.2867 155.0463 -84.0181 37.5829 34.2287 155.1643 -83.2347 -82.7267 38.2089 159.8099 -87.1254 154.0759 29.1008 28.6382 -90.1605 144.8645 150.4603 31.6616 -93.3134 61.87 -57.3963 -178.089 179.5314 60.2651 -60.4276 -51.9903 -171.2566 68.0507 -0.0389 179.9914 179.9591 -0.0107 -179.9437 0.1081 0.018 -179.9303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 13198 LenP2D= 41347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.35D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00096 0.00296 0.00433 0.00491 0.00984 0.01167 0.01295 0.01363 0.01373 0.01421 0.01481 0.01512 0.01970 0.02160 0.02220 0.02276 0.02295 0.02358 0.02989 0.03575 0.03765 0.04203 0.04297 0.04845 0.04898 0.05069 0.05139 0.05425 0.05428 0.05593 0.06012 0.06305 0.06474 0.07310 0.07695 0.08573 0.10024 0.10045 0.10121 0.10591 0.10656 0.10704 0.10865 0.11309 0.13409 0.13769 0.14809 0.15538 0.15789 0.15977 0.15995 0.16002 0.16003 0.16006 0.16027 0.16041 0.16117 0.16196 0.16338 0.17815 0.19198 0.19670 0.20647 0.22004 0.23428 0.23694 0.24090 0.24559 0.24732 0.25154 0.25173 0.25490 0.26849 0.27091 0.27371 0.29674 0.30230 0.31068 0.31506 0.33696 0.34012 0.34029 0.34163 0.34209 0.34234 0.34285 0.34315 0.34335 0.34366 0.34411 0.34447 0.34497 0.34630 0.34939 0.35278 0.35455 0.35844 0.36031 0.37141 0.39534 0.41031 0.41405 0.41973 0.42198 0.42363 0.43019 0.44695 0.45865 0.46052 0.46252 0.49545 0.50118 0.51250 0.52837 0.54040 0.56003 0.57335 0.60460 0.67803 RFO step: Lambda=-6.19219377D-08. 1 2 0.00134270 0.00000072 0.00000190 0.00000185 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.78655 2.80902 2.72134 2.77227 2.76002 2.77188 2.76035 2.76196 2.71503 1.93697 2.73911 2.64865 2.65645 2.54241 2.65811 2.58346 2.57222 2.61432 2.58632 2.56813 1.92014 2.96821 2.92780 2.10545 2.96374 2.10353 2.09333 2.87791 2.09685 2.10271 2.10740 2.68400 2.05332 2.69125 2.08917 2.10002 2.07983 2.09561 2.10051 2.08000 2.10103 2.08016 2.09848 2.06589 1.84473 1.98701 1.96899 1.95972 1.73175 2.18987 2.23298 1.85986 1.81468 1.95745 2.07014 2.05265 1.99595 2.23193 2.04722 1.88118 1.93334 1.80691 1.88098 1.90717 1.90181 1.95987 1.90897 1.81908 1.93384 1.93873 1.88856 1.81134 1.96190 2.01425 1.87498 1.91453 1.85409 1.89496 1.89683 2.01129 1.89117 1.91216 1.88207 1.93766 1.91809 1.91435 1.91791 1.89387 2.23342 1.83144 2.21833 1.97403 2.13168 2.17678 1.94467 2.32637 2.01212 1.93225 1.93816 1.84324 1.92206 1.91664 1.90992 1.95518 1.94264 1.84572 1.90309 1.90484 1.91118 1.99313 2.08549 2.20456 1.94909 1.85342 1.94347 1.90872 1.89956 1.90878 2.22282 2.03585 2.02452 -2.87497 -0.72689 1.34055 0.53562 2.70844 -1.49597 -1.22233 3.03225 0.94662 1.18386 -0.95695 -3.02569 3.04273 -1.23432 0.92635 1.15728 -0.97855 -3.05265 -3.01701 -0.91950 1.17581 -1.06519 3.13866 1.06235 -0.02225 -3.09186 -2.11524 2.14836 0.00693 0.98850 -1.03108 3.11067 -0.01771 3.12307 -3.12816 0.01262 -3.11887 -0.01547 -0.00944 3.09396 0.00173 -3.10051 0.00672 3.14017 -3.13998 0.00261 0.00292 -3.13807 3.13746 -0.00081 -0.00380 3.13719 0.02528 -3.11990 3.08377 -0.06141 -0.26552 -2.36097 1.83560 1.80328 -0.29217 -2.37878 -2.46061 1.72713 -0.35948 2.80255 -1.41752 0.70272 0.62215 2.68527 -1.47767 -1.37847 0.68464 2.80489 -2.18843 1.99576 -0.15303 -0.13253 -2.23153 1.90286 1.95077 -0.14823 -2.29702 1.40775 -0.70438 -2.78496 -2.79897 1.37208 -0.70850 -0.66137 -2.77350 1.42910 -0.01234 3.13581 3.12844 -0.00659 -3.12789 0.01747 0.00532 -3.13251 -0.00001 0.00001 0.00007 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00030 0.00044 0.00071 -0.00020 0.00006 0.00001 -0.00026 0.00019 0.00012 0.00023 0.00002 0.00008 -0.00003 0.00040 0.00002 -0.00009 0.00001 -0.00125 -0.00084 0.00268 0.00309 0.00117 0.00104 0.00121 0.00106 0.00092 0.00110 0.00134 0.00121 0.00138 -0.00063 -0.00067 -0.00054 -0.00052 -0.00055 -0.00043 -0.00072 -0.00075 -0.00062 -0.00105 -0.00093 -0.00090 -0.00100 -0.00089 -0.00086 -0.00121 -0.00109 -0.00106 0.00024 0.00023 0.00025 0.00009 0.00008 0.00011 0.00008 0.00007 0.00010 -0.00032 -0.00025 -0.00014 -0.00008 0.00014 -0.00029 0.00006 -0.00037 -0.00009 -0.00001 0.00021 0.00003 -0.00017 -0.00004 -0.00002 -0.00002 -0.00003 0.00001 -0.00007 0.00003 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00003 0.00021 -0.00006 -0.00005 0.00001 0.00003 0.00004 0.00010 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00015 -0.00003 0.00013 0.00017 0.00010 0.00005 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00010 0.00016 -0.00009 -0.00012 -0.00020 -0.00008 0.00012 0.00005 0.00027 -0.00011 0.00019 0.00019 0.00005 -0.00019 -0.00015 -0.00009 0.00009 -0.00005 0.00014 0.00016 -0.00025 -0.00013 -0.00012 0.00015 -0.00004 0.00018 -0.00003 -0.00014 0.00005 0.00003 0.00006 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00005 -0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00004 0.00000 -0.00004 0.00006 -0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00020 -0.00007 0.00037 0.00018 0.00016 -0.00026 -0.00019 -0.00035 0.00086 0.00085 0.00088 -0.00010 0.00000 0.00008 -0.00007 -0.00005 -0.00006 0.00080 0.00081 0.00085 0.00048 0.00047 0.00051 0.00072 -0.00162 0.00057 0.00044 0.00055 -0.00048 -0.00061 -0.00050 -0.00075 -0.00049 0.00012 0.00037 0.00063 0.00093 -0.00026 0.00004 0.00002 -0.00029 0.00023 0.00010 0.00027 -0.00004 0.00007 0.00001 0.00026 -0.00005 -0.00003 0.00003 -0.00085 -0.00051 0.00187 0.00221 0.00136 0.00115 0.00140 0.00113 0.00092 0.00117 0.00151 0.00131 0.00156 -0.00094 -0.00091 -0.00081 -0.00076 -0.00074 -0.00063 -0.00100 -0.00098 -0.00087 -0.00079 -0.00052 -0.00059 -0.00078 -0.00052 -0.00059 -0.00106 -0.00079 -0.00087 0.00044 0.00043 0.00040 0.00017 0.00016 0.00013 0.00035 0.00034 0.00032 -0.00038 -0.00028 -0.00013 -0.00003 0.00020 -0.00015 0.00007 -0.00028 2.78646 2.80901 2.72155 2.77229 2.75985 2.77184 2.76033 2.76194 2.71500 1.93698 2.73904 2.64868 2.65642 2.54243 2.65815 2.58347 2.57223 2.61431 2.58632 2.56818 1.92018 2.96842 2.92774 2.10540 2.96375 2.10356 2.09337 2.87801 2.09686 2.10268 2.10741 2.68400 2.05331 2.69125 2.08916 2.10001 2.07984 2.09561 2.10053 2.07999 2.10102 2.08016 2.09848 2.06589 1.84488 1.98698 1.96912 1.95990 1.73186 2.18991 2.23291 1.85986 1.81467 1.95746 2.07015 2.05275 1.99611 2.23184 2.04710 1.88098 1.93326 1.80703 1.88104 1.90743 1.90171 1.96006 1.90915 1.81913 1.93365 1.93858 1.88847 1.81143 1.96184 2.01439 1.87514 1.91428 1.85397 1.89483 1.89698 2.01125 1.89134 1.91213 1.88193 1.93771 1.91812 1.91441 1.91793 1.89385 2.23343 1.83144 2.21832 1.97404 2.13165 2.17681 1.94466 2.32637 2.01212 1.93224 1.93821 1.84320 1.92204 1.91668 1.90990 1.95523 1.94261 1.84575 1.90306 1.90482 1.91119 1.99317 2.08549 2.20452 1.94915 1.85337 1.94345 1.90872 1.89957 1.90878 2.22281 2.03586 2.02452 -2.87493 -0.72669 1.34049 0.53599 2.70862 -1.49582 -1.22259 3.03206 0.94627 1.18472 -0.95610 -3.02481 3.04262 -1.23431 0.92643 1.15721 -0.97860 -3.05271 -3.01621 -0.91869 1.17666 -1.06471 3.13913 1.06286 -0.02154 -3.09349 -2.11467 2.14880 0.00748 0.98802 -1.03170 3.11017 -0.01846 3.12257 -3.12804 0.01299 -3.11823 -0.01454 -0.00969 3.09400 0.00175 -3.10080 0.00695 3.14027 -3.13971 0.00257 0.00299 -3.13805 3.13772 -0.00086 -0.00383 3.13722 0.02444 -3.12041 3.08564 -0.05921 -0.26417 -2.35982 1.83700 1.80441 -0.29124 -2.37761 -2.45910 1.72844 -0.35793 2.80161 -1.41844 0.70192 0.62139 2.68453 -1.47830 -1.37947 0.68367 2.80402 -2.18922 1.99524 -0.15363 -0.13332 -2.23204 1.90227 1.94971 -0.14902 -2.29789 1.40819 -0.70395 -2.78456 -2.79880 1.37224 -0.70837 -0.66102 -2.77315 1.42942 -0.01272 3.13553 3.12831 -0.00662 -3.12768 0.01732 0.00539 -3.13279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000011 0.005420 0.001343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.482888e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 19 19 19 20 20 20 22 22 22 23 13 14 11 19 12 20 15 22 10 42 13 16 17 17 18 16 23 21 23 21 41 12 13 24 14 25 26 15 27 28 29 18 30 21 31 32 33 34 35 36 37 38 39 40 1.4746 1.4865 1.4401 1.467 1.4605 1.4668 1.4607 1.4616 1.4367 1.025 1.4495 1.4016 1.4057 1.3454 1.4066 1.3671 1.3612 1.3834 1.3686 1.359 1.0161 1.5707 1.5493 1.1142 1.5683 1.1131 1.1077 1.5229 1.1096 1.1127 1.1152 1.4203 1.0866 1.4241 1.1055 1.1113 1.1006 1.109 1.1115 1.1007 1.1118 1.1008 1.1105 1.0932 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 11 12 15 10 13 13 16 17 16 21 5 5 21 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 6 6 11 1 1 1 12 12 15 4 4 4 14 14 28 6 6 8 6 6 7 7 7 16 2 2 2 31 31 32 3 3 3 34 34 35 9 9 10 4 4 4 37 37 38 8 8 9 1 2 3 4 5 6 6 6 7 8 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 14 19 20 22 42 16 17 17 18 23 23 21 41 41 12 13 24 13 24 24 11 14 25 14 25 25 6 11 26 11 26 26 12 15 27 15 27 27 14 28 29 28 29 29 8 18 18 7 30 30 16 21 21 31 32 33 32 33 33 34 35 36 35 36 36 10 18 18 37 38 39 38 39 39 9 40 40 105.6953 113.8475 112.8146 112.2839 99.2221 125.4701 127.9401 106.5623 103.9736 112.1535 118.6106 117.6082 114.3594 127.8804 117.2973 107.7838 110.7722 103.5282 107.7724 109.2726 108.9658 112.2921 109.3757 104.2254 110.8011 111.0809 108.2064 103.7819 112.4084 115.4082 107.4285 109.6947 106.2317 108.5731 108.6804 115.2385 108.3558 109.5587 107.8347 111.0197 109.8982 109.6842 109.8884 108.5107 127.9654 104.9336 127.1011 113.1035 122.1363 124.7205 111.4215 133.2913 115.2857 110.7097 111.0484 105.6097 110.1261 109.8155 109.4306 112.0236 111.305 105.7521 109.0388 109.1395 109.5027 114.1977 119.4899 126.3121 111.6745 106.1931 111.3526 109.3617 108.8369 109.3648 127.358 116.6457 115.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 14 14 14 13 13 13 19 19 19 11 11 11 20 20 20 12 12 12 22 22 22 15 15 15 42 42 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 17 17 23 23 16 16 23 23 21 21 5 5 41 41 2 2 2 13 13 13 24 24 24 2 2 2 12 12 12 24 24 24 3 3 3 11 11 11 25 25 25 1 1 1 12 12 12 27 27 27 6 6 8 8 7 7 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 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 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 13 13 13 14 14 14 11 11 11 19 19 19 12 12 12 20 20 20 15 15 15 22 22 22 10 10 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 16 16 23 23 21 21 23 23 21 21 21 21 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 21 21 21 6 11 26 12 15 27 12 13 24 31 32 33 11 14 25 34 35 36 14 28 29 37 38 39 21 41 1 11 26 1 11 26 8 18 8 18 7 30 7 30 6 30 16 21 6 18 9 40 10 18 8 40 9 18 9 18 3 14 25 3 14 25 3 14 25 1 6 26 1 6 26 1 6 26 1 15 27 1 15 27 1 15 27 4 28 29 4 28 29 4 28 29 7 21 7 21 9 10 9 -164.7235 -41.648 76.808 30.6887 155.1821 -85.7129 -70.0344 173.7352 54.2376 67.8304 -54.8293 -173.3591 174.3355 -70.7211 53.0762 66.3075 -56.0668 -174.9041 -172.8617 -52.6835 67.3691 -61.0306 179.832 60.8683 -1.275 -177.1506 -121.1944 123.0922 0.3971 56.6368 -59.0767 178.2282 -1.0146 178.9385 -179.2302 0.7229 -178.6979 -0.8862 -0.5406 177.2711 0.0992 -177.6464 0.3852 179.9186 -179.9074 0.1494 0.1673 -179.7979 179.7634 -0.0463 -0.2178 179.7476 1.4484 -178.7572 176.6869 -3.5187 -15.2134 -135.2739 105.1722 103.3204 -16.7401 -136.294 -140.9824 98.9571 -20.5968 160.5742 -81.2182 40.2631 35.6468 153.8544 -84.6643 -78.9805 39.2271 160.7084 -125.3878 114.3486 -8.7682 -7.5934 -127.8571 109.0261 111.7709 -8.4928 -131.6096 80.6581 -40.358 -159.5666 -160.3693 78.6147 -40.5939 -37.8937 -158.9098 81.8816 -0.7071 179.6685 179.2465 -0.3778 -179.2147 1.0007 0.3048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.16959999999983 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5.098149 5.062741 6.270940 5.040126 2.872281 7.441515 3.934177 6.567583 3.912771 3.002412 2.796146 0.000000 2.540819 5.180807 4.267359 2.130210 10.115636 4.530182 5.800125 6.627505 8.454136 8.797033 3.764491 3.018277 3.765238 2.167717 1.112706 5.835967 4.556019 6.463803 5.855767 4.514401 7.833608 2.651864 7.881605 3.662268 2.842557 4.558916 3.063365 0.000000 3.390975 5.290713 3.471341 2.118059 11.401920 5.557826 7.213656 7.372222 9.484265 10.133182 4.086767 2.731862 4.414697 2.172202 1.115188 6.826996 5.899543 7.698838 5.763896 3.164840 9.047003 2.751508 8.704295 4.281424 2.450983 4.932397 2.655800 1.808223 0.000000 2.994205 4.197984 5.492493 5.430611 6.763134 2.186708 2.157769 4.581766 5.605368 5.349416 3.204665 4.169820 2.883589 4.089956 4.555722 3.286446 1.086569 3.225673 5.030151 6.599911 4.615524 6.199946 5.522070 2.546992 4.347724 3.915530 5.007530 3.887701 5.338117 0.000000 4.997908 2.126369 2.548307 6.724289 10.258076 5.112390 6.817141 6.252936 8.254622 9.156331 2.780440 2.925368 4.197915 4.461179 5.470999 5.985585 5.746008 6.929230 1.105540 3.529300 8.043495 7.870939 7.426692 3.127232 3.007950 4.355380 4.816154 5.735865 5.316413 5.647803 0.000000 5.020598 2.134983 3.832369 7.208137 9.227397 4.509787 5.699187 5.936756 7.555306 8.065241 2.689104 3.527059 4.078357 4.935029 5.870895 5.375431 4.780810 6.000162 1.111284 4.981601 7.117270 8.270662 6.996277 2.443245 3.480829 4.530466 5.570189 5.802230 5.915035 4.647260 1.817317 0.000000 5.650448 2.057275 3.888302 7.925375 9.254510 4.982287 6.429912 5.650655 7.350613 8.282871 3.336599 4.156838 4.463636 5.531542 6.738122 5.501504 5.636880 6.336367 1.100596 5.091126 7.235460 9.157349 6.609895 3.631001 4.465636 4.475615 5.852811 6.908475 6.798003 5.801205 1.805124 1.805551 0.000000 4.248443 4.817912 2.145053 3.705872 11.871821 6.107989 8.239879 7.183432 9.581196 10.767875 4.236671 2.784700 4.670661 2.823524 3.200597 7.107474 6.958023 8.311738 5.223539 1.108952 9.505849 4.775031 8.511164 4.969403 3.085332 4.610020 2.364973 4.204669 2.736477 6.742722 4.519496 5.842181 6.000529 0.000000 4.868958 4.585715 2.138187 4.711147 12.311149 6.439100 8.401831 7.837337 10.152003 11.126063 4.114681 2.695795 5.085978 3.490067 3.726807 7.574799 7.083402 8.657634 4.490040 1.111541 9.929695 5.585695 9.182907 4.580730 2.413784 5.264377 3.561551 4.421043 2.971522 6.706514 3.587160 4.930459 5.327030 1.808174 0.000000 5.333075 4.579097 2.059042 5.444317 12.298170 6.700450 8.872537 7.535162 9.943457 11.251688 4.520876 3.348692 5.285706 4.058743 4.736669 7.591676 7.633351 8.842716 4.612332 1.100686 9.968404 6.538436 8.817057 5.304887 3.613921 5.081283 3.681182 5.607281 4.231861 7.501500 3.717625 5.389665 5.168750 1.800468 1.806638 0.000000 4.952995 7.693512 5.898859 2.138375 12.651317 7.246340 8.601958 8.965574 10.897526 11.412867 6.399263 5.198705 6.314657 4.146746 2.725358 8.412122 7.427611 9.145148 8.302431 5.394018 10.425709 1.111817 10.200689 6.525032 4.995957 6.795079 4.343728 3.016879 2.581965 6.829516 7.895277 8.410795 9.333994 4.618716 5.240808 6.334306 0.000000 4.899989 8.138390 6.569275 2.060392 12.046139 7.126770 8.403619 8.541445 10.331739 10.909378 6.846719 5.861452 6.343374 4.468719 3.345996 8.092009 7.377495 8.798909 9.008677 6.266043 9.946802 1.100773 9.659420 7.082145 5.960544 6.694275 4.454465 3.654415 3.715998 6.959757 8.742331 9.198944 9.980839 5.359628 6.395180 7.158014 1.805362 0.000000 4.313100 7.511862 6.309352 2.133362 11.377229 6.378503 7.372231 8.208143 9.864663 10.128580 6.108788 5.282949 5.761732 4.060705 2.718621 7.496339 6.333184 8.016451 8.281068 6.214279 9.264161 1.110470 9.347680 6.075484 5.169810 6.388390 4.493711 2.465904 3.182486 5.721294 8.107492 8.267446 9.316280 5.545921 6.147527 7.245633 1.807360 1.804295 0.000000 6.125019 5.902232 7.531927 8.692385 4.498075 4.549385 5.215109 2.093461 2.092814 4.395315 6.250017 7.345794 5.142201 7.160656 8.481534 3.261119 5.494489 3.832959 7.162682 8.805100 3.335975 9.978629 1.093220 6.814011 8.335422 4.497044 7.017912 8.648859 9.329000 6.545946 7.914628 7.658389 7.046219 8.862078 9.636230 9.075196 10.812211 10.211101 10.058937 0.000000 7.095409 7.512340 9.641637 9.752651 2.073866 5.015372 3.100590 4.957474 3.280011 1.016096 7.327217 8.694498 6.458600 8.520203 9.303096 4.221414 4.432936 2.847912 8.470444 10.985468 2.138943 10.579214 4.474993 7.044911 9.209505 6.790883 9.039906 8.804208 10.249312 5.215199 9.448942 8.228182 8.642158 11.115703 11.381297 11.658044 11.458456 11.003639 10.087832 5.364349 0.000000 7.795589 7.854371 9.954128 10.506019 1.025000 5.712992 4.768923 4.324845 1.879023 1.893897 7.994597 9.345776 6.947049 9.149552 10.212352 4.414197 5.818631 3.661457 8.951575 11.323270 2.239218 11.548091 3.179218 8.085235 10.111390 6.824540 9.361086 9.998005 11.168295 6.844103 9.914345 9.031162 8.888049 11.423844 11.947442 11.797681 12.469155 11.834128 11.290873 3.573114 2.798566 0.000000 0.4356592 0.1236366 0.1078616 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 12910 LenP2D= 40147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.41D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 255 255 255 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1154.77794695292 -1154.79583868819 -0.017891735271 -1155.01651011098 -0.220671422788 -1155.03867541626 -0.022165305281 -1155.05177340439 -0.013097988131 -1155.05344749574 -0.001674091352 -1155.05347959914 -0.000032103395 -1155.05348438699 -0.000004787854 -1155.05344947452 0.000034912478 -1155.05344872937 0.000000745151 -1155.05345008506 -0.000001355691 -1155.05345025739 -0.000000172332 -1155.05345029395 -0.000000036563 -1155.05345029474 -0.000000000786 -1155.05345029491 -0.000000000175 -1155.05345029484 0.000000000070 -1155.05345029 16 1.151896348815e+03 -6.820596324018e+03 2.454513177690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 983040000 MDV= 333127598 LenX= 333127598 LenY= 333055333 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70560980e+00 1.19046481e+00 -1.27516751e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016351895 0.012227820 0.010006047 -0.022723881 -0.008514646 0.011679486 -0.018952538 -0.020446695 -0.001857544 -0.001866061 0.003352091 0.028839999 -0.026505128 -0.013409354 -0.013542913 0.034564435 -0.003506829 0.004372470 -0.019469931 0.034707514 -0.012780688 0.003043378 -0.013998904 0.006266997 -0.012109566 -0.001792275 -0.000030934 0.059568850 -0.009994526 0.008089186 0.000454107 -0.006069047 0.001243739 0.012911197 0.014686011 0.003686890 -0.021175763 -0.009144242 0.012602833 0.010835372 0.021988316 -0.011044579 0.000422223 -0.008991455 -0.001759244 0.009380944 -0.019605359 0.007922521 0.021667939 0.018658683 -0.008269264 -0.009477313 0.011494252 -0.005593884 0.000908544 -0.013862588 -0.010351798 0.015104187 -0.013094126 0.012703416 -0.046114486 0.013048778 -0.006429950 0.001693612 0.011738772 0.000478125 -0.004029371 -0.014980292 0.005199413 0.001324763 0.008965080 -0.006968808 0.006868911 0.003272662 -0.007952921 -0.002724809 -0.010549497 -0.002465558 0.007989805 -0.002595202 0.002908749 -0.007299501 -0.003187201 -0.011625055 0.010823525 -0.004463517 -0.007725456 0.002971854 0.002150744 0.002302174 0.010038012 -0.000878646 0.001827725 0.002576076 0.005947462 -0.010263210 -0.004411951 -0.003689462 0.000270009 0.005210625 0.008435552 0.005591584 0.007185637 0.004288248 -0.007060146 -0.000078899 -0.006024036 0.001662594 0.009636907 0.001351695 -0.008095303 -0.000429152 0.003174242 0.004450752 -0.005452170 0.003578906 -0.010517632 -0.002790723 -0.006173036 0.002018247 0.006897792 0.006263254 -0.007598461 -0.020115556 0.005640853 0.017810391 0.059568850 0.012899627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1155.10137500653 -1155.10143454984 -0.000059543309 -1155.10143359595 0.000000953891 -1155.10144838429 -0.000014788338 -1155.10144824170 0.000000142584 -1155.10144876836 -0.000000526656 -1155.10144890071 -0.000000132354 -1155.10144894446 -0.000000043753 -1155.10144894544 -0.000000000979 -1155.10144894568 -0.000000000236 -1155.10144894566 0.000000000018 -1155.10144895 11 1.150088005484e+03 -6.693791760305e+03 2.392213555916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 983040000 MDV= 333127598 LenX= 333127598 LenY= 333055333 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801541 -18.783491 -18.782845 -18.776766 -18.772425 -14.079623 -14.071776 -14.009545 -14.008596 -14.002595 -10.002651 -9.998672 -9.978577 -9.975613 -9.975557 -9.973013 -9.967034 -9.966821 -9.960731 -9.953357 -9.944060 -9.943819 -9.940721 -1.004154 -0.982042 -0.959671 -0.949608 -0.943684 -0.940182 -0.899986 -0.846110 -0.818739 -0.782788 -0.728480 -0.718429 -0.701622 -0.662172 -0.634664 -0.624288 -0.621353 -0.603105 -0.597577 -0.568551 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31.436474 31.473877 31.516193 31.535974 31.563610 41.467121 41.510139 41.517075 41.551433 41.575582 29.118521 29.117696 29.116646 29.117416 29.118202 22.045911 22.043876 22.047291 22.046501 22.046215 15.958072 15.954811 15.953140 15.958902 15.956795 15.955152 15.956571 15.957214 15.957897 15.958530 15.958702 15.951299 15.958344 2.344519 2.126035 2.188559 2.314913 2.519894 2.476576 1.917893 2.101141 2.201094 2.202083 1.774559 1.746256 1.859342 1.666449 1.702989 1.688019 1.729629 1.618387 1.725986 1.643416 1.529379 1.562529 1.531422 1.724304 1.646993 1.628219 1.504664 1.599639 1.523403 1.581246 1.377270 1.430264 1.252572 1.528956 1.276228 1.488229 1.501824 1.225743 1.186034 1.466555 1.309436 1.378195 1.351001 1.447163 1.424055 2.254431 1.447149 1.425583 2.206073 2.080047 1.761238 2.117704 2.147838 2.017377 1.747056 1.885541 1.791142 2.153664 2.206323 2.220329 2.036704 2.178519 2.090516 1.812308 1.970336 1.968477 2.128036 2.792896 1.634573 1.704333 1.872549 1.707735 1.529464 1.653796 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2.762794 2.866833 2.624623 2.775924 2.734791 2.848056 2.568744 2.694463 2.739517 2.645838 2.632002 2.871245 2.663541 2.723272 2.752696 2.807318 2.787479 2.694909 2.852435 2.841051 2.999893 2.944423 3.084338 3.652086 3.338027 3.236582 3.358201 3.913684 3.733870 4.115716 3.771754 4.172444 4.681129 5.156960 5.142331 5.195653 5.264493 57.407349 57.410573 57.400181 57.397679 57.391021 57.392732 57.392899 57.409343 57.402390 57.402175 57.387940 57.380706 57.394749 80.069045 80.072874 80.070701 80.070339 80.068803 105.848806 105.848415 105.846930 105.842425 105.841359 1.150088005484D+03 PT17842.100S 2017-09-22T18:09:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.227356 -0.201582 -0.230273 -0.228918 -0.338094 -0.134675 -0.053238 0.005422 -0.004559 -0.352234 -0.146620 -0.157012 -0.097345 -0.106131 -0.309884 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1.02033 1.03239 1.04092 1.05186 1.06466 1.08321 1.08677 1.09103 1.09311 1.10261 1.11255 1.12469 1.13507 1.14599 1.15025 1.16598 1.18921 1.20663 1.23497 1.26278 1.30588 1.31451 1.32835 1.36313 1.41735 1.44772 1.47374 1.50816 1.58337 1.64269 1.71397 1.72505 1.79455 1.84613 22.35173 22.42646 22.46296 22.49153 22.49411 22.51219 22.52739 22.54266 22.56208 22.58482 22.62303 22.65669 22.71329 31.43647 31.47388 31.51619 31.53597 31.56361 41.46712 41.51014 41.51707 41.55143 41.57558 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13246 0.85922 0.95054 0.93975 0.95903 1.07955 1.35361 0.19238 0.33411 0.46206 1.13238 0.85935 0.94588 0.91660 1.25243 0.96384 1.19870 0.43181 0.17560 0.36648 1.13240 0.85934 0.94612 0.92288 1.00899 1.13347 1.26413 0.21688 0.36812 0.40897 1.13240 0.85937 0.94741 0.90952 1.28186 1.02298 1.10259 0.42426 0.21741 0.36247 1.13255 0.85918 0.96772 0.93294 0.95665 1.29344 1.11682 0.32361 0.46752 0.32399 1.15919 0.83098 0.83215 0.69440 0.98056 1.09048 1.02548 0.08427 0.31522 0.15663 1.15984 0.83025 0.88920 0.77929 0.95489 0.94193 1.00187 0.00500 0.28131 0.23604 1.15974 0.83034 0.88639 0.74130 1.03995 0.93419 0.95930 0.10980 0.25046 0.13165 1.15963 0.83053 0.86671 0.76021 1.09982 0.92945 0.93314 0.30796 0.24145 0.09915 1.15916 0.83113 0.83036 0.72959 0.86237 1.15601 1.04684 0.09174 0.36367 0.25860 1.17442 0.81391 0.73916 0.59616 0.86935 0.75316 0.93387 0.06512 0.00480 0.16885 1.17445 0.81399 0.74082 0.57151 0.89011 0.78878 0.86549 0.10146 0.05902 0.07954 1.17442 0.81396 0.74833 0.59504 0.77532 0.80423 0.96285 -0.01076 0.08637 0.13704 1.17443 0.81393 0.74463 0.56611 0.72535 0.88086 0.94839 -0.01536 0.02625 0.15498 1.17440 0.81411 0.74454 0.63658 0.93748 0.84526 0.81103 0.18603 0.07050 0.10921 1.17428 0.81408 0.76921 0.26015 0.85167 0.85926 0.88205 0.00875 0.15897 0.05727 1.17440 0.81419 0.77995 0.42782 0.90843 0.82237 0.83868 0.11419 0.18223 0.15031 1.17418 0.81402 0.75026 0.37903 0.91155 0.87422 0.86267 -0.02712 0.21104 0.14204 1.17436 0.81430 0.74902 0.67675 0.93755 0.86621 0.82861 0.18823 0.15232 0.12431 1.17436 0.81432 0.74813 0.67218 0.71283 0.97188 0.94703 0.06603 0.22653 0.18279 1.17431 0.81408 0.77238 0.22591 0.89400 0.82934 0.85602 0.01284 0.10817 0.00764 1.17437 0.81434 0.74866 0.66102 0.89512 0.77704 0.95858 0.15730 0.09505 0.21632 1.17446 0.81424 0.78254 0.46081 0.84414 0.81083 0.90197 0.20281 0.19158 0.16786 0.51543 0.25667 0.51647 0.28256 0.50612 0.20368 0.50826 0.24071 0.50996 0.28577 0.51329 0.29683 0.51244 0.21735 0.51119 0.25134 0.51254 0.29235 0.51351 0.24700 0.51329 0.26602 0.51202 0.28948 0.51295 0.24251 0.51265 0.29044 0.51338 0.24612 0.51209 0.27969 0.51568 0.23635 0.48386 0.16425 0.45045 0.16277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.262712 -0.243082 -0.261309 -0.260265 -0.374420 -0.169354 -0.079614 -0.043120 -0.228062 -0.329457 -0.118801 -0.085169 -0.086796 -0.019575 -0.329163 0.164313 -0.212561 -0.091894 -0.511670 -0.516082 0.305309 -0.497797 -0.351250 0.227898 0.200973 0.290203 0.251035 0.204270 0.189877 0.270205 0.237469 0.195112 0.239490 0.220693 0.198499 0.244540 0.196913 0.240500 0.208219 0.247968 0.351889 0.386779 0.00000 2.99815344e+00 1.15148267e-01 -1.46849598e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6205 0.2927 -3.7325 8.4906 -122.2029 -131.1252 -132.1015 3.5028 -8.2399 -0.0117 6.2737 -2.6487 -3.6250 3.5028 -8.2399 -0.0117 251.8875 -2.8498 35.6405 38.6086 6.2397 -0.4395 -7.4438 -22.7810 -2.9985 9.1918 -9843.1317 -2070.6278 -925.9435 -4.0070 14.3562 32.9078 -59.7832 -39.4528 -131.7221 -1732.6050 -1663.6993 -507.0070 -142.5732 -0.5955 -56.5002 0 -1155.1014489 7.658E-9 1.921E-5 4.6643065,-1.9692145,-2.6950921,2.6042188,-6.1261895,-0.008698 C01 [X(C13H19N5O5)] 2.9981534 0.1151483 -1.468496 @ -0.000016088 -0.000017958 -0.000029846 -0.000013100 -0.000070787 0.000031059 -0.000005231 0.000029571 -0.000026126 0.000001717 0.000003443 -0.000021387 0.000006943 0.000002168 0.000005452 0.000035719 -0.000028654 -0.000027584 -0.000006443 0.000027788 -0.000003839 0.000005385 0.000002299 -0.000003950 0.000008531 0.000010807 -0.000010538 -0.000042272 0.000009802 0.000001494 -0.000014883 0.000074989 0.000005210 0.000062224 -0.000037810 0.000023971 -0.000042811 0.000027588 -0.000024588 -0.000007242 -0.000002817 0.000057854 -0.000009673 0.000035328 -0.000014218 0.000007346 0.000011080 0.000024509 0.000020765 0.000027056 0.000010336 -0.000019827 -0.000015173 -0.000009928 0.000002037 0.000006521 0.000006353 -0.000026380 -0.000028225 0.000010399 0.000009870 -0.000034402 0.000015433 -0.000008064 -0.000007625 0.000007908 -0.000014010 0.000007291 0.000009460 0.000007362 -0.000010086 -0.000007685 -0.000013006 0.000020424 -0.000007183 0.000017618 -0.000016170 0.000009699 0.000008790 0.000000041 0.000004297 0.000010111 -0.000005937 -0.000006340 0.000007653 -0.000007565 -0.000004706 0.000001843 -0.000016056 -0.000001240 0.000003709 -0.000002887 0.000002271 0.000010156 -0.000005210 -0.000000838 -0.000009496 -0.000003707 -0.000000263 0.000009127 0.000007751 0.000000943 0.000000940 0.000002337 -0.000002775 -0.000000302 0.000008299 0.000008295 0.000000120 0.000005189 -0.000006996 0.000000891 -0.000000941 0.000000746 -0.000003090 0.000001459 -0.000004109 -0.000000664 -0.000002301 0.000001977 0.000024223 0.000002002 -0.000027642 -0.000010498 -0.000008922 0.000004117 306.16959999999983 AuxInfo=1/0/N:22,20,19,15,23,17,14,18,12,11,21,16,13,9,8,7,10,6,5,4,3,2,1/CRV:5.3,6.3,8.3,11.3,12.3,14.2,15.2,16.2/rA:42OOOOONN2N2N2NCCCCCC3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s2;s3s11;s1s6s11;s1s12;s4s14;s6s8;s6s7;s7s16;s2;s3;s9s10s18;s4;s8s9;s11;s12;s13;s14;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000174743 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H19N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.16959999999983 0 1 AuxInfo=1/0/N:22,20,19,15,23,17,14,18,12,11,21,16,13,9,8,7,10,6,5,4,3,2,1/CRV:5.3,6.3,8.3,11.3,12.3,14.2,15.2,16.2/rA:42OOOOONN2N2N2NCCCCCC3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s2;s3s11;s1s6s11;s1s12;s4s14;s6s8;s6s7;s7s16;s2;s3;s9s10s18;s4;s8s9;s11;s12;s13;s14;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6545.inp" -scrdir="/scratch/" chk=000174743-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000174743 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000052 0.080512 0.026762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.076710e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1996.3887919376 268 628 268 86 86 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.16959999999983 AuxInfo=1/0/N:22,20,19,15,23,17,14,18,12,11,21,16,13,9,8,7,10,6,5,4,3,2,1/CRV:5.3,6.3,8.3,11.3,12.3,14.2,15.2,16.2/rA:42OOOOONN2N2N2NCCCCCC3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s2;s3s11;s1s6s11;s1s12;s4s14;s6s8;s6s7;s7s16;s2;s3;s9s10s18;s4;s8s9;s11;s12;s13;s14;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.621192 0.000000 3.540881 2.730503 0.000000 3.042179 6.089576 4.577594 0.000000 8.068702 8.227563 10.385341 10.768828 0.000000 2.368745 3.140710 4.689531 5.386202 5.949440 0.000000 4.231721 4.971006 6.824574 6.957663 4.615710 2.295731 0.000000 4.126018 4.152279 5.787262 6.891293 4.949742 2.488184 3.656413 0.000000 6.118216 6.157168 8.132404 8.877834 2.592089 4.094235 3.793021 2.446772 0.000000 6.861084 7.145357 9.280159 9.591270 1.436733 4.720876 3.194298 4.212084 2.302612 0.000000 2.379766 1.440071 2.468090 4.824670 8.281169 2.535445 4.451948 4.255954 6.296163 7.071067 0.000000 2.443890 2.572081 1.460539 3.824456 9.660691 3.752442 5.727338 5.389707 7.593934 8.449026 1.570708 0.000000 1.474577 2.416009 3.306540 4.424760 7.284865 1.449474 3.694096 3.085503 5.198213 6.119402 1.549323 2.450725 0.000000 1.486470 3.682324 2.516084 2.411561 9.468324 3.629363 5.591411 5.220181 7.406025 8.272680 2.477405 1.568345 2.360062 0.000000 2.443561 5.001014 3.597408 1.460716 10.437002 4.707600 6.322424 6.524977 8.559132 9.181147 3.683644 2.610715 3.665847 1.522925 0.000000 3.512689 3.876416 5.660519 6.445347 4.773407 1.401606 2.335629 1.367110 2.713023 3.701561 3.684628 4.946425 2.534413 4.787048 5.942767 0.000000 3.030005 3.990260 5.588314 5.798732 5.809177 1.405731 1.345387 3.587293 4.523664 4.427141 3.234905 4.420631 2.565659 4.311399 5.047340 2.250303 0.000000 4.436116 4.890297 6.849086 7.295211 3.753082 2.237808 1.406614 2.495765 2.425254 2.483408 4.641274 5.974358 3.649892 5.813278 6.779878 1.420309 2.168543 0.000000 4.801500 1.467020 3.116475 6.966205 9.267946 4.425424 5.968720 5.519889 7.356137 8.180049 2.436028 3.170417 3.767522 4.602409 5.721701 5.194340 5.013247 6.044973 0.000000 4.437081 4.175307 1.466815 4.485740 11.759731 5.986041 8.101202 7.104663 9.487351 10.644156 3.805558 2.438465 4.565234 3.086221 3.669590 7.000742 6.818285 8.189360 4.340871 0.000000 5.719371 5.974535 8.029339 8.521060 2.391811 3.562454 2.598849 2.860108 1.383438 1.358998 5.920647 7.273354 4.895521 7.095780 8.107774 2.402796 3.580401 1.424148 7.110074 9.391502 0.000000 4.274081 7.370375 5.835086 1.461566 11.728641 6.532330 7.822971 8.175813 10.016536 10.521085 6.038855 5.019657 5.710588 3.738826 2.426723 7.622607 6.716308 8.318578 8.147845 5.569574 9.552524 0.000000 5.406777 5.338572 7.113008 8.117488 3.957725 3.621942 4.122794 1.361159 1.368623 3.563332 5.553639 6.742410 4.418871 6.558931 7.825194 2.263881 4.454926 2.740138 6.620724 8.434678 2.366507 9.359523 0.000000 2.779693 2.110261 3.316811 5.153778 8.236970 2.670839 4.077733 4.783066 6.528568 6.937832 1.114155 2.185590 2.186605 3.035064 3.894709 3.932286 2.851017 4.579828 2.673682 4.513402 5.928747 6.189380 5.997006 0.000000 3.146406 3.211802 2.109740 4.046213 10.344428 4.449647 6.161643 6.334632 8.425477 9.067916 2.224414 1.113140 3.322606 2.225906 2.645861 5.742564 4.832723 6.617737 3.393108 2.641616 7.973521 4.997657 7.670613 2.336584 0.000000 2.155652 2.523239 3.277587 4.792193 7.308853 2.071208 4.345646 2.609169 4.979125 6.296263 2.187300 2.892758 1.107743 2.777238 4.232433 2.595972 3.418676 3.946295 3.969156 4.539715 4.979736 6.182826 3.964722 3.083872 3.933148 0.000000 2.120701 4.052690 2.496400 2.493181 9.782601 4.155114 6.265675 5.251436 7.558172 8.686878 3.127302 2.187918 2.813913 1.109603 2.163781 5.098149 5.062741 6.270940 5.040125 2.872281 7.441515 3.934177 6.567583 3.912771 3.002413 2.796146 0.000000 2.540819 5.180806 4.267359 2.130210 10.115635 4.530181 5.800125 6.627504 8.454136 8.797033 3.764490 3.018277 3.765238 2.167717 1.112706 5.835967 4.556019 6.463802 5.855767 4.514401 7.833607 2.651863 7.881604 3.662267 2.842557 4.558916 3.063365 0.000000 3.390975 5.290713 3.471341 2.118059 11.401920 5.557826 7.213657 7.372222 9.484265 10.133183 4.086767 2.731862 4.414698 2.172202 1.115187 6.826996 5.899543 7.698838 5.763896 3.164840 9.047003 2.751508 8.704294 4.281423 2.450983 4.932396 2.655800 1.808223 0.000000 2.994205 4.197983 5.492493 5.430611 6.763134 2.186708 2.157769 4.581765 5.605368 5.349417 3.204665 4.169820 2.883589 4.089957 4.555722 3.286446 1.086569 3.225674 5.030151 6.599911 4.615524 6.199946 5.522069 2.546991 4.347724 3.915530 5.007530 3.887700 5.338117 0.000000 4.997908 2.126370 2.548307 6.724289 10.258076 5.112390 6.817142 6.252936 8.254622 9.156332 2.780440 2.925367 4.197915 4.461179 5.470998 5.985585 5.746008 6.929230 1.105540 3.529299 8.043496 7.870938 7.426692 3.127232 3.007949 4.355380 4.816154 5.735865 5.316412 5.647803 0.000000 5.020598 2.134983 3.832369 7.208137 9.227398 4.509787 5.699187 5.936755 7.555306 8.065241 2.689104 3.527058 4.078356 4.935029 5.870894 5.375431 4.780810 6.000162 1.111284 4.981600 7.117270 8.270662 6.996276 2.443245 3.480829 4.530466 5.570189 5.802229 5.915035 4.647260 1.817317 0.000000 5.650449 2.057276 3.888303 7.925376 9.254510 4.982288 6.429912 5.650655 7.350613 8.282871 3.336600 4.156838 4.463636 5.531543 6.738123 5.501504 5.636880 6.336367 1.100597 5.091126 7.235461 9.157349 6.609895 3.631002 4.465636 4.475615 5.852812 6.908475 6.798003 5.801206 1.805125 1.805551 0.000000 4.248444 4.817912 2.145053 3.705872 11.871821 6.107989 8.239879 7.183431 9.581195 10.767876 4.236671 2.784701 4.670661 2.823524 3.200598 7.107475 6.958023 8.311738 5.223539 1.108952 9.505850 4.775031 8.511163 4.969403 3.085333 4.610020 2.364973 4.204670 2.736478 6.742722 4.519495 5.842181 6.000529 0.000000 4.868959 4.585715 2.138187 4.711147 12.311149 6.439101 8.401832 7.837337 10.152003 11.126064 4.114682 2.695796 5.085978 3.490068 3.726808 7.574799 7.083402 8.657634 4.490040 1.111541 9.929696 5.585695 9.182907 4.580730 2.413785 5.264378 3.561552 4.421044 2.971522 6.706514 3.587160 4.930459 5.327030 1.808175 0.000000 5.333076 4.579097 2.059041 5.444318 12.298170 6.700450 8.872537 7.535162 9.943457 11.251688 4.520876 3.348692 5.285706 4.058743 4.736669 7.591677 7.633351 8.842716 4.612331 1.100687 9.968404 6.538436 8.817057 5.304887 3.613921 5.081283 3.681182 5.607281 4.231861 7.501500 3.717624 5.389664 5.168750 1.800468 1.806638 0.000000 4.952995 7.693512 5.898858 2.138374 12.651316 7.246340 8.601958 8.965574 10.897525 11.412867 6.399263 5.198706 6.314657 4.146745 2.725358 8.412122 7.427611 9.145148 8.302431 5.394018 10.425708 1.111817 10.200688 6.525032 4.995957 6.795079 4.343728 3.016879 2.581965 6.829516 7.895276 8.410794 9.333994 4.618717 5.240809 6.334307 0.000000 4.899989 8.138389 6.569274 2.060392 12.046139 7.126770 8.403619 8.541445 10.331739 10.909379 6.846719 5.861453 6.343374 4.468719 3.345996 8.092010 7.377496 8.798910 9.008677 6.266042 9.946802 1.100773 9.659419 7.082145 5.960544 6.694275 4.454465 3.654416 3.715998 6.959758 8.742331 9.198944 9.980839 5.359628 6.395180 7.158015 1.805361 0.000000 4.313100 7.511862 6.309351 2.133361 11.377229 6.378502 7.372231 8.208142 9.864662 10.128580 6.108788 5.282950 5.761732 4.060705 2.718621 7.496340 6.333184 8.016451 8.281068 6.214278 9.264161 1.110470 9.347679 6.075484 5.169809 6.388389 4.493711 2.465904 3.182486 5.721294 8.107491 8.267446 9.316280 5.545921 6.147528 7.245633 1.807360 1.804295 0.000000 6.125019 5.902232 7.531928 8.692385 4.498075 4.549384 5.215108 2.093462 2.092813 4.395314 6.250016 7.345794 5.142200 7.160656 8.481533 3.261118 5.494488 3.832958 7.162682 8.805099 3.335974 9.978628 1.093220 6.814010 8.335421 4.497044 7.017911 8.648859 9.329000 6.545945 7.914628 7.658388 7.046219 8.862077 9.636230 9.075196 10.812211 10.211101 10.058937 0.000000 7.095408 7.512340 9.641637 9.752651 2.073865 5.015372 3.100589 4.957474 3.280010 1.016096 7.327217 8.694497 6.458599 8.520203 9.303096 4.221413 4.432935 2.847912 8.470444 10.985468 2.138943 10.579213 4.474993 7.044910 9.209505 6.790883 9.039905 8.804208 10.249312 5.215199 9.448942 8.228182 8.642158 11.115703 11.381297 11.658044 11.458456 11.003639 10.087832 5.364348 0.000000 7.795589 7.854371 9.954129 10.506020 1.025000 5.712993 4.768923 4.324846 1.879024 1.893897 7.994597 9.345777 6.947049 9.149553 10.212352 4.414197 5.818631 3.661457 8.951576 11.323271 2.239218 11.548091 3.179219 8.085235 10.111391 6.824541 9.361087 9.998005 11.168296 6.844103 9.914346 9.031162 8.888050 11.423845 11.947443 11.797682 12.469155 11.834128 11.290873 3.573115 2.798566 0.000000 C13H19N5O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.16959999999983 AuxInfo=1/0/N:22,20,19,15,23,17,14,18,12,11,21,16,13,9,8,7,10,6,5,4,3,2,1/CRV:5.3,6.3,8.3,11.3,12.3,14.2,15.2,16.2/rA:42OOOOONN2N2N2NCCCCCC3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s2;s3s11;s1s6s11;s1s12;s4s14;s6s8;s6s7;s7s16;s2;s3;s9s10s18;s4;s8s9;s11;s12;s13;s14;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4356592 0.1236366 0.1078616 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 12910 LenP2D= 40147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.41D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 255 255 255 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1154.85792751271 -1154.86082652006 -0.002899007349 -1155.06422225928 -0.203395739224 -1155.08286745955 -0.018645200266 -1155.09879922836 -0.015931768813 -1155.10136457246 -0.002565344096 -1155.10144756098 -0.000082988520 -1155.10146011779 -0.000012556808 -1155.10146426735 -0.000004149562 -1155.10140395303 0.000060314313 -1155.10140424640 -0.000000293370 -1155.10140423724 0.000000009168 -1155.10140438366 -0.000000146424 -1155.10140439196 -0.000000008302 -1155.10140439263 -0.000000000664 -1155.10140439264 -0.000000000018 -1155.10140439269 -0.000000000042 -1155.10140439 17 1.150088140943e+03 -6.693791917817e+03 2.392213580544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419960. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 5.49D+02 1.62D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.60D+02 3.20D+00. 126 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 9.93D-01 1.03D-01. 126 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 5.11D-04 2.96D-03. 93 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.00D-07 3.40D-05. 8 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.00D-11 2.82D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.64D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 608 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.881 -5.417 156.814 -3.709 -16.906 165.388 479.506 -24.164 239.381 1.674 -58.839 335.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4121.800S 2017-09-22T18:26:42.000+02:00 -18.80154 -18.78349 -18.78286 -18.77677 -18.77242 -14.07962 -14.07178 -14.00955 -14.00860 -14.00260 -10.00265 -9.99867 -9.97857 -9.97560 -9.97555 -9.97302 -9.96704 -9.96681 -9.96073 -9.95335 -9.94406 -9.94382 -9.94072 -1.00415 -0.98205 -0.95967 -0.94961 -0.94369 -0.94018 -0.89999 -0.84611 -0.81874 -0.78278 -0.72847 -0.71843 -0.70162 -0.66217 -0.63466 -0.62429 -0.62135 -0.60310 -0.59758 -0.56855 -0.55681 -0.54133 -0.51452 -0.50345 -0.47873 -0.47495 -0.46841 -0.46037 -0.44981 -0.44216 -0.43499 -0.43005 -0.41989 -0.41416 -0.41315 -0.40856 -0.40663 -0.39612 -0.38827 -0.38726 -0.38121 -0.38051 -0.36036 -0.35572 -0.34690 -0.33991 -0.33452 -0.33353 -0.30958 -0.29156 -0.28939 -0.27777 -0.26881 -0.26580 -0.24726 -0.24333 -0.23761 -0.23117 -0.22770 -0.21526 -0.21158 -0.21017 -0.17814 -0.06311 -0.04296 -0.01774 0.00549 0.00784 0.03387 0.04601 0.05327 0.06729 0.07137 0.07781 0.08250 0.08619 0.09559 0.09765 0.10189 0.10813 0.11226 0.11749 0.11905 0.12455 0.13020 0.13476 0.14537 0.14782 0.15189 0.15650 0.16077 0.16885 0.16892 0.17602 0.17916 0.18226 0.18782 0.19775 0.20286 0.21174 0.21463 0.21588 0.22306 0.23209 0.24017 0.24411 0.24695 0.24983 0.25746 0.25993 0.26650 0.27107 0.27236 0.28788 0.29112 0.29317 0.29550 0.29663 0.30802 0.31581 0.32499 0.32649 0.32950 0.33295 0.34163 0.34669 0.35721 0.35997 0.36533 0.38137 0.38981 0.39469 0.40212 0.41396 0.42020 0.43233 0.43485 0.43824 0.44754 0.44973 0.46627 0.47338 0.49123 0.50466 0.51840 0.53142 0.53564 0.54078 0.55073 0.56094 0.57184 0.57479 0.58921 0.60637 0.63176 0.63831 0.66878 0.66924 0.68019 0.68878 0.70008 0.71568 0.72284 0.73932 0.74808 0.75019 0.76968 0.79282 0.80837 0.82553 0.83422 0.83852 0.84439 0.85400 0.86913 0.87417 0.88798 0.89123 0.91491 0.92620 0.93151 0.93736 0.94713 0.96799 0.97398 0.98978 1.00408 1.01341 1.02034 1.03239 1.04094 1.05186 1.06465 1.08321 1.08677 1.09103 1.09312 1.10261 1.11255 1.12466 1.13507 1.14598 1.15025 1.16597 1.18920 1.20662 1.23496 1.26277 1.30590 1.31453 1.32834 1.36315 1.41731 1.44770 1.47372 1.50816 1.58337 1.64269 1.71397 1.72506 1.79454 1.84610 22.35173 22.42647 22.46296 22.49153 22.49411 22.51218 22.52739 22.54266 22.56208 22.58483 22.62304 22.65670 22.71329 31.43648 31.47387 31.51619 31.53597 31.56361 41.46712 41.51014 41.51708 41.55142 41.57558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.262703 -0.243048 -0.261470 -0.260285 -0.374417 -0.169295 -0.079613 -0.043013 -0.227983 -0.329526 -0.118908 -0.084343 -0.086801 -0.019603 -0.329134 0.164174 -0.212554 -0.091748 -0.511620 -0.515979 0.305313 -0.497791 -0.351386 0.227846 0.200650 0.290105 0.250994 0.204258 0.189805 0.270192 0.237430 0.195106 0.239483 0.220655 0.198438 0.244521 0.196908 0.240492 0.208219 0.247973 0.351893 0.386767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N N N N N C C C C C C C C C C C C C -0.262703 -0.243048 -0.261470 -0.260285 0.012350 -0.169295 -0.079613 -0.043013 -0.227983 0.022367 0.108938 0.116307 0.203304 0.231391 0.064928 0.164174 0.057637 -0.091748 0.160399 0.147634 0.305313 0.147828 -0.103413 0.00000 2.99496095e+00 -2.63232327e-01 -1.45658608e+00 2.79881445e+02 -5.41657299e+00 1.56814334e+02 -3.70908718e+00 -1.69059325e+01 1.65388285e+02 -15.0246 -4.8193 -0.0010 -0.0008 -0.0003 4.9794 8.7463 19.8115 25.7943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.5994 19.0406 25.4574 42.8850 51.8860 66.8848 78.8453 103.7399 113.9927 118.0212 127.9127 145.4392 159.3495 173.4959 191.3148 205.3406 211.7408 217.2617 225.6621 229.1401 253.3658 286.8086 299.7295 325.7930 353.2909 360.0429 364.3195 378.6824 450.1218 494.8136 518.6363 540.4822 549.1622 580.0247 591.3619 617.3160 650.4736 660.6084 675.7673 700.1805 757.7889 775.9930 808.2269 816.6484 832.4766 857.3427 865.8111 891.6019 929.6587 932.3590 950.6813 959.6878 976.2111 1018.3648 1027.0120 1039.8925 1052.7821 1069.8658 1088.0597 1101.4758 1112.4885 1113.5402 1116.4295 1119.0982 1126.7029 1136.8905 1150.8896 1157.1810 1172.8303 1205.4154 1220.2075 1224.3391 1242.0915 1262.6071 1275.9775 1290.6131 1303.9305 1309.3855 1320.4622 1330.4981 1338.8213 1348.4423 1363.6343 1379.7230 1388.0804 1401.8819 1426.5068 1430.1139 1434.0083 1436.5889 1452.1871 1454.8726 1459.5961 1461.1574 1462.2108 1474.4941 1478.0940 1482.0589 1499.2789 1531.7509 1634.1491 2904.4313 2918.9583 2926.7769 2932.2357 2939.0746 2944.9549 2965.7155 2994.3403 3001.3141 3014.9168 3015.5831 3043.7534 3046.8179 3110.1707 3111.6156 3115.9682 3172.3664 3245.6933 3650.3326 4.6076 5.2485 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