Gaussian 09 GINC-KIMIK2080 CBGUSER 000077629 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11174.inp" -scrdir="/scratch/" chk=000077629.chk nprocshared=4 mem=3GB #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 000077629 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 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 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 25 4 6 26 4 13 14 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 27 28 12 29 30 31 32 33 34 35 36 1.4561 1.4582 1.0197 1.4588 1.4558 1.0197 1.5257 1.0973 1.0976 1.0973 1.0976 1.5277 1.0967 1.097 1.5277 1.097 1.0967 1.5291 1.0975 1.0974 1.5291 1.0974 1.0975 1.5203 1.0962 1.0963 1.5204 1.0962 1.0963 1.0945 1.0947 1.0947 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 1 4 4 13 2 2 2 3 3 15 1 1 1 7 7 17 2 2 2 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 31 31 32 10 10 10 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 25 25 6 26 26 4 13 14 13 14 14 3 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 110.8888 109.8536 109.708 110.8795 109.7931 109.7378 110.1706 109.7253 110.2459 109.4399 109.4173 107.8013 110.1676 109.7787 110.1017 109.4947 109.418 107.8416 110.3253 110.0077 110.1791 109.0818 109.3302 107.8693 110.3256 110.3054 109.9586 109.3 109.0617 107.84 111.1922 109.9286 109.6967 109.3036 109.5486 107.0792 111.1842 109.8632 109.7684 109.4094 109.4413 107.0827 111.5155 109.8629 109.8693 109.21 109.0531 107.227 111.505 109.8708 109.8813 109.2086 109.0469 107.2254 110.2628 111.0145 110.987 108.0752 108.0874 108.3078 110.2645 111.0156 110.9886 108.0708 108.0799 108.3148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 25 25 25 3 3 3 25 25 25 6 6 6 26 26 26 4 4 4 26 26 26 1 1 1 13 13 13 14 14 14 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 13 14 4 13 14 7 17 18 7 17 18 3 15 16 3 15 16 8 19 20 8 19 20 2 15 16 2 15 16 2 15 16 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 178.8771 -60.567 58.0145 57.44 177.9959 -63.4226 179.5763 59.1857 -59.6129 -58.9011 -179.2917 61.9097 -178.4531 60.8909 -57.685 -57.0251 -177.6811 63.743 -179.6755 59.4688 -59.3411 58.864 -61.9916 179.1984 179.2423 -59.9313 58.0649 58.5151 179.3414 -62.6623 -59.3999 61.4265 179.4228 179.1265 57.9481 -59.5427 -59.9285 178.893 61.4022 57.8096 -63.3689 179.1403 179.133 57.8707 -59.6282 -59.4124 179.3253 61.8263 58.2614 -63.0009 179.5002 178.5432 -60.2274 57.5073 -59.9129 61.3165 179.0512 57.1258 178.3552 -63.91 178.5455 -60.2284 57.5164 -59.9268 61.2993 179.044 57.1154 178.3415 -63.9137 179.9439 -60.3127 60.2029 58.3352 178.0786 -61.4058 -58.5454 61.198 -178.2864 179.928 -60.3322 60.1942 58.3172 178.0569 -61.4166 -58.5573 61.1824 -178.2911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 7260 NPrTT= 35304 LenC2= 5982 LenP2D= 19115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.93D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00385 0.00393 0.00402 0.00428 0.00495 0.00497 0.00591 0.00920 0.00938 0.00951 0.02175 0.02499 0.03517 0.03517 0.03570 0.03571 0.04302 0.04325 0.04364 0.04548 0.04842 0.04848 0.04878 0.04919 0.05546 0.05546 0.05568 0.05585 0.05617 0.05626 0.05634 0.05672 0.08399 0.08410 0.08414 0.08467 0.09113 0.09132 0.09227 0.09472 0.11685 0.11719 0.12243 0.12246 0.12255 0.12296 0.12655 0.12697 0.12743 0.12751 0.16000 0.16000 0.16000 0.16000 0.16054 0.16105 0.21639 0.21890 0.21896 0.21897 0.21898 0.21912 0.22001 0.22507 0.23156 0.25264 0.29507 0.29564 0.29636 0.29728 0.30001 0.30333 0.31330 0.32732 0.33953 0.33957 0.33960 0.33966 0.33970 0.33984 0.33988 0.34018 0.34022 0.34048 0.34076 0.34099 0.34103 0.34107 0.34240 0.34272 0.34277 0.34279 0.34297 0.34309 0.35390 0.37192 0.37304 0.37564 0.38839 0.44181 0.44390 RFO step: Lambda=-6.35397679D-07. 1 2 3 0.00223168 0.00000430 0.00000000 0.00000302 0.00000123 0.00000123 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.79564 2.79696 1.94846 2.79553 2.79708 1.94845 2.90966 2.09800 2.11107 2.09799 2.11108 2.91137 2.09585 2.11875 2.91136 2.11873 2.09580 2.92035 2.10043 2.09264 2.92034 2.09264 2.10036 2.91744 2.09629 2.09612 2.91745 2.09614 2.09628 2.08899 2.09055 2.09099 2.08899 2.09097 2.09056 2.00210 1.93764 1.93343 2.00204 1.93729 1.93328 1.93262 1.87835 1.98497 1.90771 1.89507 1.86278 1.93271 1.87877 1.98479 1.90756 1.89505 1.86261 1.93993 1.88238 1.96750 1.90839 1.90584 1.85719 1.93989 1.96746 1.88229 1.90585 1.90860 1.85715 1.97254 1.90841 1.89607 1.90310 1.92156 1.85869 1.97253 1.89609 1.90818 1.92178 1.90305 1.85874 1.96772 1.90863 1.90534 1.91237 1.91173 1.85461 1.96772 1.90547 1.90854 1.91179 1.91227 1.85461 1.94658 1.93612 1.93642 1.88252 1.88191 1.87759 1.94658 1.93651 1.93605 1.88188 1.88253 1.87758 -3.08628 -1.00215 1.05742 0.98864 3.07277 -1.15084 3.13899 1.04723 -0.99784 -0.93378 -3.02553 1.21258 3.08734 1.00308 -1.05646 -0.98814 -3.07239 1.15125 -3.13785 0.99902 -1.04592 0.93557 -1.21075 3.02749 -3.14116 -1.07431 0.95124 1.07565 -3.14069 -1.11514 -0.95019 1.11665 -3.14098 3.13589 1.01262 -1.00929 -1.07107 3.08884 1.06693 0.95448 -1.16879 3.09249 -3.13488 1.01001 -1.01185 -0.95353 -3.09183 1.16950 1.07210 -1.06620 -3.08805 -3.14092 -1.00890 1.01341 -1.01467 1.11735 3.13966 1.01855 -3.13261 -1.11030 -3.14151 -1.01249 1.00984 -1.01761 1.11141 3.13374 1.01576 -3.13841 -1.11607 -3.13777 -1.03886 1.04707 1.01550 3.11441 -1.08284 -1.01253 1.08638 -3.11087 3.13567 -1.04915 1.03679 1.01021 3.10858 -1.08867 -1.01779 1.08057 -3.11667 -0.00008 -0.00007 -0.00004 -0.00003 -0.00008 -0.00003 0.00014 -0.00005 0.00009 -0.00005 0.00010 0.00013 -0.00005 0.00005 0.00013 0.00006 -0.00004 0.00010 -0.00001 0.00002 0.00010 0.00001 0.00001 0.00006 -0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00005 0.00001 0.00000 0.00005 0.00001 0.00001 0.00008 -0.00001 -0.00003 0.00006 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00008 0.00001 -0.00001 -0.00006 -0.00007 0.00004 0.00009 -0.00001 0.00001 -0.00007 -0.00007 0.00005 -0.00006 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00000 -0.00006 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00060 -0.00036 -0.00023 -0.00059 -0.00033 -0.00021 0.00007 -0.00008 0.00022 -0.00008 0.00023 0.00010 -0.00004 0.00017 0.00010 0.00018 -0.00005 -0.00001 0.00004 0.00009 -0.00003 0.00007 0.00005 0.00023 0.00001 0.00002 0.00024 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00061 0.00061 0.00036 0.00053 0.00048 0.00033 -0.00004 0.00026 0.00017 -0.00033 0.00003 -0.00012 0.00005 0.00029 0.00010 -0.00040 0.00010 -0.00017 0.00007 0.00037 0.00025 -0.00048 -0.00019 -0.00005 0.00006 0.00027 0.00036 -0.00028 -0.00037 -0.00004 0.00020 -0.00008 0.00013 -0.00002 -0.00023 -0.00002 0.00016 0.00037 -0.00021 -0.00023 -0.00003 -0.00008 0.00002 -0.00005 -0.00004 0.00009 0.00000 -0.00001 0.00003 0.00000 -0.00010 0.00005 0.00004 -0.00002 0.00003 0.00013 0.00019 -0.00018 -0.00014 -0.00005 0.00002 0.00014 0.00020 -0.00017 -0.00016 -0.00006 0.00195 0.00169 0.00181 0.00041 0.00016 0.00028 0.00085 0.00117 0.00084 0.00251 0.00283 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-0.00015 -0.00016 0.00021 -0.00018 0.00013 0.00012 -0.00013 -0.00016 0.00022 0.00269 0.00301 0.00300 0.00083 0.00116 0.00115 0.00194 0.00192 0.00120 0.00394 0.00392 0.00320 -0.00375 -0.00385 -0.00385 -0.00163 -0.00173 -0.00173 -0.00300 -0.00227 -0.00307 -0.00535 -0.00462 -0.00542 -0.00021 0.00006 -0.00056 -0.00093 -0.00066 -0.00128 -0.00015 0.00012 -0.00049 0.00090 0.00107 0.00055 0.00150 0.00167 0.00115 0.00122 0.00138 0.00086 -0.00079 -0.00022 -0.00076 -0.00106 -0.00049 -0.00103 -0.00133 -0.00077 -0.00131 -0.00184 -0.00221 -0.00150 -0.00185 -0.00222 -0.00152 -0.00179 -0.00216 -0.00146 0.00198 0.00156 0.00223 0.00189 0.00147 0.00215 0.00177 0.00135 0.00202 0.00059 0.00032 0.00076 0.00059 0.00031 0.00076 0.00046 0.00019 0.00063 0.00068 0.00049 0.00092 0.00091 0.00072 0.00115 0.00079 0.00060 0.00103 2.79502 2.79640 1.94824 2.79504 2.79649 1.94827 2.91026 2.09789 2.11134 2.09789 2.11137 2.91182 2.09575 2.11894 2.91182 2.11895 2.09572 2.92064 2.10043 2.09273 2.92062 2.09270 2.10043 2.91756 2.09626 2.09611 2.91756 2.09610 2.09626 2.08915 2.09058 2.09100 2.08915 2.09099 2.09058 2.00303 1.93830 1.93381 2.00295 1.93819 1.93373 1.93289 1.87887 1.98515 1.90759 1.89457 1.86241 1.93296 1.87892 1.98517 1.90745 1.89461 1.86234 1.94022 1.88293 1.96751 1.90798 1.90510 1.85749 1.94019 1.96751 1.88283 1.90510 1.90811 1.85750 1.97223 1.90860 1.89635 1.90303 1.92128 1.85892 1.97223 1.89646 1.90850 1.92129 1.90304 1.85888 1.96760 1.90891 1.90545 1.91198 1.91148 1.85501 1.96760 1.90551 1.90886 1.91149 1.91195 1.85500 1.94641 1.93617 1.93663 1.88237 1.88175 1.87780 1.94640 1.93664 1.93617 1.88175 1.88237 1.87780 -3.08360 -0.99914 1.06043 0.98947 3.07393 -1.14969 3.14092 1.04915 -0.99665 -0.92984 -3.02161 1.21578 3.08359 0.99923 -1.06031 -0.98976 -3.07412 1.14953 -3.14084 0.99675 -1.04900 0.93022 -1.21538 3.02207 -3.14137 -1.07425 0.95068 1.07472 -3.14135 -1.11641 -0.95034 1.11678 -3.14147 3.13680 1.01369 -1.00874 -1.06957 3.09051 1.06808 0.95570 -1.16740 3.09335 -3.13566 1.00979 -1.01261 -0.95458 -3.09232 1.16847 1.07077 -1.06697 -3.08936 3.14043 -1.01111 1.01190 -1.01652 1.11513 3.13814 1.01676 -3.13477 -1.11176 -3.13953 -1.01093 1.01208 -1.01572 1.11288 3.13589 1.01753 -3.13706 -1.11405 -3.13718 -1.03855 1.04783 1.01608 3.11472 -1.08209 -1.01206 1.08657 -3.11024 3.13635 -1.04867 1.03770 1.01113 3.10930 -1.08751 -1.01700 1.08117 -3.11564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000037 0.008671 0.002232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295303e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 25 4 6 26 4 13 14 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 27 28 12 29 30 31 32 33 34 35 36 1.4794 1.4801 1.0311 1.4793 1.4802 1.0311 1.5397 1.1102 1.1171 1.1102 1.1171 1.5406 1.1091 1.1212 1.5406 1.1212 1.1091 1.5454 1.1115 1.1074 1.5454 1.1074 1.1115 1.5438 1.1093 1.1092 1.5439 1.1092 1.1093 1.1054 1.1063 1.1065 1.1054 1.1065 1.1063 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 5 4 4 6 1 1 1 4 4 13 2 2 2 3 3 15 1 1 1 7 7 17 2 2 2 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 31 31 32 10 10 10 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 25 25 6 26 26 4 13 14 13 14 14 3 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 114.7119 111.0184 110.7775 114.7085 110.9985 110.7691 110.7308 107.6217 113.7303 109.3037 108.5795 106.7293 110.7361 107.6456 113.7201 109.2949 108.5782 106.7198 111.15 107.8524 112.7294 109.3428 109.1964 106.4094 111.1474 112.7274 107.847 109.1973 109.3548 106.4069 113.0181 109.3437 108.6365 109.0397 110.0974 106.4953 113.0177 108.6379 109.3304 110.1101 109.0367 106.4981 112.7421 109.3566 109.1678 109.5705 109.5342 106.2611 112.7419 109.1754 109.3513 109.5373 109.5652 106.2613 111.5309 110.9314 110.9484 107.8603 107.8256 107.5779 111.5308 110.9541 110.9274 107.8236 107.8611 107.5773 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 5 25 25 25 3 3 3 25 25 25 6 6 6 26 26 26 4 4 4 26 26 26 1 1 1 13 13 13 14 14 14 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 13 14 4 13 14 7 17 18 7 17 18 3 15 16 3 15 16 8 19 20 8 19 20 2 15 16 2 15 16 2 15 16 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -176.831 -57.4192 60.5859 56.645 176.0568 -65.9381 179.8506 60.0021 -57.1723 -53.5014 -173.35 69.4757 176.8913 57.4724 -60.5306 -56.6161 -176.035 65.9619 -179.7853 57.2397 -59.927 53.604 -69.371 173.4623 -179.9752 -61.5535 54.502 61.6303 -179.948 -63.8926 -54.4421 63.9796 -179.9649 179.6735 58.0191 -57.8279 -61.3679 176.9777 61.1308 54.6878 -66.9666 177.1865 -179.6152 57.8693 -57.9745 -54.6331 -177.1487 67.0076 61.4268 -61.0887 -176.9325 180.0385 -57.8058 58.0639 -58.1361 64.0196 179.8894 58.3588 -179.4855 -63.6158 -179.9953 -58.0115 57.8598 -58.3049 63.6789 179.5502 58.1987 -179.8175 -63.9462 -179.7811 -59.5225 59.9927 58.1837 178.4423 -62.0424 -58.0136 62.2451 -178.2397 179.6604 -60.1121 59.4034 57.881 178.1085 -62.376 -58.3152 61.9123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.727055 0.000000 1.456122 2.447561 0.000000 2.445457 1.458772 1.525729 0.000000 1.458189 4.847429 2.400157 3.750897 0.000000 4.845090 1.455847 3.750275 2.400277 6.109600 0.000000 2.451052 6.152110 3.753764 4.895316 1.527678 7.295279 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35 H 1S 2S 36 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15935 0.83094 0.83808 0.75847 0.90824 1.00978 1.13927 0.06653 0.22567 0.30836 1.15935 0.83094 0.83808 0.75889 0.90826 1.01108 1.13774 0.06655 0.22735 0.30657 1.17428 0.81418 0.73273 0.61011 0.82831 0.88003 0.94875 0.04554 0.12605 0.23966 1.17428 0.81418 0.73270 0.61076 0.82762 0.87961 0.94868 0.04603 0.12641 0.23833 1.17429 0.81421 0.73342 0.60508 0.83308 0.87590 0.94381 0.02437 0.12054 0.26065 1.17429 0.81421 0.73344 0.60449 0.83368 0.87621 0.94398 0.02371 0.12028 0.26181 1.17427 0.81419 0.72664 0.59908 0.86582 0.88333 0.92597 0.05507 0.14077 0.18490 1.17427 0.81419 0.72659 0.59933 0.86588 0.88363 0.92565 0.05550 0.14207 0.18287 1.17425 0.81428 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2.797890 4.964491 5.174592 4.659869 4.423888 7.433472 7.714253 2.557194 3.093095 9.118996 8.912774 1.777835 0.000000 1.031082 4.059526 2.084691 2.684831 2.082433 5.078561 2.667284 6.445727 4.122645 7.624653 5.133834 8.971793 2.975491 2.540465 2.508554 2.948712 2.973797 2.548299 5.325941 4.976426 2.461669 2.957310 6.528875 6.773802 0.000000 4.059357 1.031075 2.684368 2.084393 5.078167 2.082383 6.445727 2.667909 7.624322 4.122739 8.971828 5.134431 2.508978 2.947491 2.975496 2.540134 4.976813 5.324608 2.547532 2.973775 6.773941 6.529472 2.958976 2.461631 4.553462 0.000000 4.169915 7.662881 5.198045 6.564964 2.802189 8.991207 2.180636 10.122913 1.109307 11.509479 2.182047 12.675016 5.374237 5.200801 6.695186 6.831189 3.166892 2.542762 9.324861 9.063624 2.532686 3.100661 10.016770 10.202169 4.344743 7.772919 0.000000 4.171330 7.645763 5.198586 6.545288 2.801209 8.977314 2.178124 10.111261 1.109221 11.498336 2.181514 12.665468 5.070833 5.496073 6.909471 6.576700 2.601767 3.087724 9.144616 9.227623 3.092917 2.540741 10.161408 10.034561 4.652322 7.576425 1.774833 0.000000 7.645468 4.171523 6.545614 5.198242 8.977554 2.800906 10.110814 2.178225 11.498451 1.109229 12.664959 2.181568 6.910218 6.577833 5.071270 5.494475 9.228148 9.145753 3.086437 2.602191 10.034615 10.159769 2.541465 3.092930 7.576471 4.652623 11.596453 11.720157 0.000000 7.663083 4.169828 6.564860 5.198347 8.991002 2.802513 10.123113 2.180561 11.509275 1.109305 12.675207 2.181985 6.694755 6.831096 5.375974 5.200513 9.062963 9.324731 2.542711 3.168334 10.203628 10.016539 3.100722 2.532038 7.774147 4.343900 11.741714 11.595351 1.774840 0.000000 6.006107 9.728094 7.255841 8.489495 4.771226 10.978495 3.536506 12.219817 2.204118 13.543895 1.105447 14.791831 7.357285 7.486578 8.612428 8.500964 4.955061 4.905206 11.133605 11.055072 3.814545 3.830082 12.242623 12.270170 6.129877 9.814349 2.530662 2.528987 13.631459 13.640467 0.000000 5.221184 8.968570 6.594886 7.629715 4.271165 10.101141 2.835276 11.435890 2.197175 12.666888 1.106270 13.992298 6.712406 7.066588 7.760963 7.440753 4.466231 4.791481 10.101765 10.188094 3.157332 2.625773 11.603492 11.495057 5.335538 9.078445 3.107790 2.547600 12.755068 12.640991 1.787730 0.000000 5.222467 8.985663 6.596664 7.649282 4.273603 10.116196 2.839316 11.448729 2.197567 12.679708 1.106505 14.003506 6.947715 6.840071 7.572456 7.670636 4.820736 4.459139 10.268923 10.041682 2.610177 3.175984 11.478634 11.644838 5.070709 9.246233 2.547243 3.107702 12.643577 12.778902 1.787525 1.785370 0.000000 9.728019 6.006126 8.489538 7.255785 10.978551 4.771219 12.219735 3.536503 13.543931 2.204126 14.791746 1.105448 8.613409 8.500581 7.357527 7.486413 11.055883 11.133404 4.905367 4.955112 12.270213 12.242458 3.829481 3.815340 9.814318 6.130497 13.640378 13.631745 2.528213 2.531416 15.718354 14.861314 14.871896 0.000000 8.986906 5.223504 7.650347 6.597794 10.117361 4.274544 11.450140 2.840339 12.680941 2.197641 14.004997 1.106496 7.574547 7.670810 6.949083 6.841322 10.043757 10.269205 4.459931 4.821804 11.646233 11.480579 3.176981 2.611799 9.247477 5.072345 12.779295 12.645218 3.107761 2.546400 14.873412 14.079006 14.202655 1.787496 0.000000 8.967309 5.220189 7.628767 6.593653 10.100300 4.270257 11.434597 2.834291 12.666033 2.197139 13.990995 1.106279 7.761413 7.439317 6.711267 7.065308 10.188623 10.100557 4.790647 4.465692 11.493292 11.602271 2.624431 3.156565 9.076883 5.335422 12.639839 12.755160 2.548462 3.107739 14.860169 14.177752 14.075887 1.787748 1.785363 0.000000 7.0941385 0.1526841 0.1510135 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= 157 157 157 157 157 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7260 NPrTT= 35304 LenC2= 5919 LenP2D= 18889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.33D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 156 156 156 156 156 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -503.862538808866 -503.979513268380 -0.116974459514 -504.220284877329 -0.240771608949 -504.220589105998 -0.000304228669 -504.223171953032 -0.002582847034 -504.223187083102 -0.000015130070 -504.223189932389 -0.000002849287 -504.223544574538 -0.000354642149 -504.223544686746 -0.000000112208 -504.223544685334 0.000000001412 -504.223544691857 -0.000000006523 -504.223544691895 -0.000000000038 -504.223544691889 0.000000000006 -504.223544692 13 5.022885995521e+02 -2.546297560121e+03 8.520207906139e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 402653184 MDV= 301777569 LenX= 301777569 LenY= 301748904 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.44142496e-03 -2.09203612e-03 3.20061106e-03 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 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 1 1 1 1 1 1 1 1 1 1 1 -0.000294494 -0.001941359 -0.013963756 -0.002055804 0.001969685 0.014003293 0.007955745 -0.008711970 0.002512986 -0.006591430 0.009453669 -0.002740935 -0.009046166 -0.012706226 -0.001220871 0.010053933 0.012027907 0.001835464 -0.000853000 0.008935205 -0.002077240 0.001017248 -0.008967128 0.002339254 -0.000208494 -0.004434554 0.000681171 0.000234967 0.004487469 -0.001722635 -0.006231244 0.001821824 0.000137058 0.006268489 -0.001829395 0.000378031 -0.001368428 0.003771893 -0.006055761 0.005810466 0.010901830 0.007912409 0.001556005 -0.003683420 0.006048617 -0.005975581 -0.010884374 -0.007764710 0.002114336 0.003574724 -0.005440942 -0.003584365 0.012487576 0.009714789 0.003455483 -0.012499221 -0.009702606 -0.001960841 -0.003644427 0.005523413 0.000266524 -0.005353076 0.006168303 0.001803695 -0.003639819 -0.004626701 -0.002121340 0.003717038 0.004503066 0.000036126 0.005162191 -0.006412602 -0.000437845 -0.008462602 0.006004155 0.000228663 0.008437543 -0.006093430 0.000936960 0.005696160 0.005877765 0.001542088 0.005780768 -0.005425619 -0.001359624 -0.005348765 0.005854629 -0.001188584 -0.006101163 -0.005485656 -0.007899813 0.002098239 0.000063066 -0.000783393 -0.004648485 -0.005525222 -0.001055307 -0.005183785 0.005170135 0.007909231 -0.002109673 -0.000024465 0.000845594 0.004756879 -0.005561273 0.000980199 0.005068839 0.005116821 0.014003293 0.005837370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -504.233598881918 -504.233841092983 -0.000242211065 -504.233838174030 0.000002918953 -504.233843432623 -0.000005258592 -504.234147472849 -0.000304040227 -504.234147546810 -0.000000073961 -504.234147561854 -0.000000015044 -504.234147573115 -0.000000011261 -504.234147573282 -0.000000000166 -504.234147573325 -0.000000000044 -504.234147573 10 5.014364139216e+02 -2.521700776643e+03 8.402760897980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 402653184 MDV= 301777569 LenX= 301777569 LenY= 301748904 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= 14196 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 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 -13.970683 -13.970678 -9.909450 -9.909445 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0.508990 0.515427 0.551534 0.564331 0.661730 0.699800 0.716266 0.791363 0.798503 0.829070 0.852792 0.855945 0.901570 0.919264 0.923367 0.945290 0.969605 0.977163 0.991322 0.996641 0.996900 1.004293 1.020725 1.027087 1.046444 1.064868 1.082071 1.085294 1.100922 1.101763 1.105789 1.110177 1.139657 1.142383 1.163887 1.171037 1.187254 1.191928 1.201985 1.227095 1.236005 1.277017 1.374386 1.412034 1.540416 1.614890 22.493123 22.514876 22.562455 22.595486 22.602911 22.632044 22.648296 22.655957 22.672172 22.675937 31.524843 31.526388 22.049032 22.049105 15.959149 15.959163 15.959156 15.957999 15.959108 15.959109 15.957817 15.957822 15.957767 15.957768 1.709534 1.777615 1.352500 1.373836 1.444074 1.453368 1.540812 1.492836 1.468960 1.267262 1.224570 1.289159 0.968886 1.095663 1.260658 1.014441 0.918098 1.115088 1.154376 1.064587 1.000849 1.137318 1.340676 1.156919 1.158445 1.232347 1.091261 1.174035 1.100612 1.390875 1.171734 1.179186 1.036338 1.075346 1.539747 1.573629 1.689575 1.256411 1.064906 0.982233 0.995879 1.139903 1.055835 1.024618 1.093943 1.005198 1.153254 1.452583 0.926442 0.959221 1.102952 1.267702 1.245653 1.225845 1.156663 1.348323 0.865401 0.882950 1.195295 1.148506 1.235808 1.168913 1.215069 1.449176 1.113547 1.127563 1.549778 1.453837 1.672335 1.697188 1.547517 1.562024 1.396792 1.356885 1.191522 1.719168 1.240412 1.123890 1.202555 1.161507 1.214000 1.167844 1.893527 1.673481 1.429371 2.268114 1.713332 1.339804 2.000259 2.057019 1.821988 1.892672 1.925544 2.363113 2.659563 2.395845 2.512513 2.127751 2.276855 1.941270 2.246042 1.810210 2.082856 1.992139 2.247512 2.503187 2.643708 2.384180 3.078008 3.062187 3.071647 2.470119 3.030988 3.103061 3.032871 2.564898 3.105428 3.029449 3.055988 2.932377 2.581926 2.782933 2.737887 2.467968 2.580393 2.576213 2.641888 2.626723 2.608954 2.623948 2.692076 2.551840 2.645854 2.554628 2.586792 2.539465 2.591038 2.685929 2.605394 2.771381 2.975508 2.749366 3.491661 3.506295 57.409508 57.414682 57.411501 57.402947 57.407816 57.386751 57.389062 57.384651 57.372413 57.373861 80.073152 80.072555 5.014364139216D+02 PT793.900S 2017-06-11T09:20:21.000+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 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 H H H H H H H H H H H -0.244684 -0.244808 -0.399633 -0.398586 -0.385368 -0.386090 -0.370031 -0.369953 -0.354138 -0.354522 -0.696650 -0.696825 0.195808 0.203498 0.196345 0.203548 0.209273 0.181872 0.181868 0.208829 0.179447 0.214558 0.215486 0.178833 0.232520 0.232415 0.196450 0.196906 0.198490 0.195323 0.216934 0.212960 0.210063 0.216916 0.210091 0.212852 0.00000 -9.90906 -9.88796 -9.88795 -9.88416 -9.88414 -9.87829 -9.87828 -0.81977 -0.80410 -0.71147 -0.70549 -0.66367 -0.63539 -0.60506 -0.55295 -0.54121 -0.53798 -0.51426 -0.50864 -0.43026 -0.42620 -0.40931 -0.40737 -0.40536 -0.37941 -0.37391 -0.36655 -0.36201 -0.35163 -0.34605 -0.32804 -0.32307 -0.32263 -0.30249 -0.30097 -0.29206 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22.67217 22.67594 31.52484 31.52639 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 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 -13.97068 -13.97068 -9.90945 -9.90945 -9.90915 -9.90906 -9.88796 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15937 0.83099 0.83446 0.76406 0.89329 0.99477 1.15161 0.08219 0.23163 0.33925 1.15937 0.83099 0.83449 0.76412 0.89329 0.99454 1.15177 0.08216 0.23131 0.33944 1.17434 0.81423 0.73145 0.62128 0.81094 0.87519 0.94027 0.04147 0.13081 0.23672 1.17434 0.81423 0.73145 0.62124 0.81094 0.87522 0.94027 0.04144 0.13080 0.23680 1.17435 0.81426 0.73191 0.61645 0.81819 0.86876 0.93456 0.02665 0.12463 0.24703 1.17435 0.81426 0.73191 0.61649 0.81821 0.86874 0.93454 0.02665 0.12464 0.24712 1.17431 0.81422 0.72528 0.61337 0.85659 0.87796 0.92019 0.05310 0.14379 0.18719 1.17431 0.81422 0.72529 0.61331 0.85658 0.87793 0.92023 0.05305 0.14369 0.18729 1.17431 0.81431 0.72453 0.60439 0.85207 0.88022 0.91791 0.04909 0.13929 0.18662 1.17431 0.81431 0.72453 0.60439 0.85208 0.88022 0.91790 0.04911 0.13931 0.18659 1.17426 0.81437 0.72513 0.68407 0.88423 0.89805 0.91674 0.16713 0.19506 0.23079 1.17426 0.81437 0.72513 0.68407 0.88422 0.89806 0.91674 0.16713 0.19507 0.23080 0.51593 0.29190 0.51162 0.28534 0.51593 0.29188 0.51163 0.28538 0.51603 0.28012 0.51276 0.31426 0.51276 0.31423 0.51604 0.28007 0.51304 0.31200 0.51188 0.27565 0.51188 0.27565 0.51305 0.31199 0.50730 0.25744 0.50732 0.25746 0.51393 0.29444 0.51377 0.29351 0.51377 0.29354 0.51393 0.29443 0.51141 0.27355 0.51079 0.27793 0.51087 0.28088 0.51141 0.27355 0.51088 0.28086 0.51078 0.27794 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 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 H H H H H H H H H H H -0.281615 -0.281487 -0.376696 -0.376733 -0.356783 -0.356913 -0.366000 -0.365902 -0.342735 -0.342749 -0.689834 -0.689844 0.192170 0.203037 0.192192 0.202993 0.203850 0.172978 0.173011 0.203884 0.174962 0.212466 0.212468 0.174963 0.235263 0.235219 0.191629 0.192716 0.192687 0.191643 0.215045 0.211290 0.208244 0.215041 0.208267 0.211276 0.00000 -4.61710678e-04 8.29055973e-05 -5.36975886e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0012 0.0002 -0.0014 0.0018 -75.9019 -79.2070 -77.6560 -2.3990 -3.5230 -3.5590 1.6864 -1.6187 -0.0677 -2.3990 -3.5230 -3.5590 0.0193 0.0298 0.6097 0.0250 0.0074 0.1732 0.0315 0.0282 0.2114 -0.0058 -9552.9093 -277.6833 -152.0656 -70.6141 14.4134 3.6036 -2.8574 10.2190 -1.6011 -1638.8148 -1589.1278 -61.4795 -12.7645 0.6491 6.3593 0 -504.2341476 9.39E-9 7.796E-5 1.2538249,-1.2034693,-0.0503556,-1.783591,-2.6192418,-2.6460451 C01 [X(C10H24N2)] -0.0004617 0.0000829 -0.000537 @ 0.000051324 0.000128356 0.000099254 -0.000017807 -0.000134169 -0.000085718 -0.000269672 -0.000067745 -0.000161660 0.000214498 0.000022762 0.000126476 0.000237510 0.000047672 -0.000150452 -0.000267520 -0.000034688 0.000152142 0.000008759 -0.000171674 0.000036129 -0.000026181 0.000149708 -0.000044214 0.000047706 0.000205564 -0.000020583 -0.000039620 -0.000198433 0.000015965 0.000043229 -0.000095979 0.000015661 -0.000042725 0.000095169 -0.000003640 0.000036570 0.000000453 0.000061635 0.000040560 0.000049268 0.000071540 -0.000003594 0.000015597 -0.000046462 -0.000054957 -0.000052299 -0.000071784 -0.000063365 -0.000058197 0.000021622 -0.000038496 -0.000011860 0.000070660 0.000036862 0.000003576 -0.000075452 0.000076039 0.000063027 -0.000008060 -0.000018170 0.000034460 0.000015655 -0.000040136 -0.000013391 -0.000017636 0.000049987 0.000005513 0.000015081 0.000028166 -0.000009001 -0.000023278 -0.000021515 0.000021477 -0.000038779 0.000039377 0.000005638 0.000040235 -0.000046224 -0.000046007 0.000021794 -0.000017680 -0.000030542 -0.000014789 0.000013786 0.000047706 0.000018375 0.000046352 0.000029912 -0.000014931 -0.000045873 0.000028430 -0.000001149 -0.000016264 0.000006223 -0.000015447 -0.000028161 0.000014131 0.000015429 0.000045686 -0.000028983 -0.000003522 0.000016969 -0.000009088 -0.000016110 0.000024581 -0.000012587 0.000016013 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000077629 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24865.inp" -scrdir="/scratch/" chk=000077629-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 000077629 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 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 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000312 0.000084 0.020597 0.006410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.491157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.7541406830 168 384 168 49 49 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 36 36 36 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.788187 0.000000 1.479391 2.484376 0.000000 2.484347 1.479330 1.539727 0.000000 1.480089 4.974323 2.491994 3.838536 0.000000 4.974268 1.480154 3.838612 2.491951 6.286366 0.000000 2.491926 6.265951 3.844299 4.970237 1.540630 7.462001 0.000000 6.265915 2.491938 4.970284 3.844227 7.462090 1.540627 8.751738 0.000000 3.877106 7.543607 5.064274 6.348288 2.573653 8.825964 1.545383 10.033522 0.000000 7.543544 3.877127 6.348355 5.064215 8.825997 2.573639 10.033430 1.545378 11.380895 0.000000 5.064119 8.832660 6.388885 7.540108 3.950783 10.031709 2.572215 11.321043 1.543840 12.604098 0.000000 8.832616 5.064133 7.540158 6.388824 10.031811 3.950781 11.321028 2.572217 12.604203 1.543851 13.891414 0.000000 2.101334 2.746223 1.110214 2.175666 2.705691 4.149544 4.126179 5.104504 5.176651 6.537963 6.566340 7.625984 0.000000 2.183290 2.680523 1.117131 2.171368 2.827353 4.067564 4.248282 5.002446 5.304284 6.434924 6.693302 7.514038 1.787336 0.000000 2.745404 2.101590 2.175548 1.110209 4.149118 2.706409 5.103470 4.126394 6.537428 5.177359 7.624935 6.566599 3.092073 2.522840 0.000000 2.680903 2.183115 2.171353 1.117133 4.067415 2.826720 5.002889 4.248116 6.434840 5.303654 7.514471 6.693122 2.522356 3.091088 1.787224 0.000000 2.104087 5.098531 2.729190 4.120953 1.109075 6.463265 2.176116 7.537297 2.828978 8.944489 4.258118 10.079980 2.469560 3.166400 4.682256 4.242264 0.000000 2.174882 5.189110 2.788995 4.229549 1.121195 6.556406 2.183242 7.616500 2.778694 9.029234 4.225147 10.154536 3.082639 2.662392 4.444988 4.708790 1.785971 0.000000 5.189413 2.174903 4.229560 2.789410 6.556266 1.121181 7.616796 2.183241 9.029097 2.778268 10.154815 4.225099 4.444569 4.708877 3.084308 2.662158 6.673244 6.997629 0.000000 5.097781 2.104056 4.120893 2.728466 6.463035 1.109050 7.536366 2.176250 8.944122 2.829613 10.078998 4.258389 4.682535 4.243073 2.469572 3.164575 6.818083 6.673958 1.785912 0.000000 2.727502 6.427828 4.123051 5.076221 2.177931 7.523173 1.111498 8.867896 2.178150 10.079703 2.797456 11.412127 4.659849 4.423629 4.964098 5.176412 3.093176 2.557119 7.715901 7.433096 0.000000 2.713269 6.389561 4.106929 5.032960 2.165692 7.488558 1.107379 8.836534 2.188739 10.048877 2.814128 11.383371 4.289449 4.752560 5.233128 4.817213 2.500365 3.092508 7.478773 7.615045 1.777831 0.000000 6.389507 2.713605 5.033399 4.106765 7.489113 2.165706 8.836483 1.107378 10.049399 2.188896 11.383333 2.813903 5.235270 4.817171 4.288972 4.752340 7.617192 7.478974 3.092501 2.500269 8.912047 9.056898 0.000000 6.427608 2.726919 5.075600 4.122811 7.522664 2.177731 8.867845 1.111462 10.079290 2.178080 11.412138 2.797890 4.964491 5.174593 4.659870 4.423888 7.433472 7.714253 2.557194 3.093095 9.118996 8.912774 1.777835 0.000000 1.031083 4.059526 2.084690 2.684831 2.082433 5.078562 2.667283 6.445728 4.122644 7.624653 5.133834 8.971793 2.975491 2.540465 2.508553 2.948712 2.973797 2.548299 5.325941 4.976427 2.461669 2.957310 6.528875 6.773802 0.000000 4.059357 1.031074 2.684367 2.084393 5.078166 2.082383 6.445727 2.667910 7.624322 4.122739 8.971827 5.134431 2.508978 2.947491 2.975496 2.540133 4.976812 5.324608 2.547531 2.973774 6.773941 6.529472 2.958977 2.461632 4.553462 0.000000 4.169916 7.662882 5.198046 6.564965 2.802190 8.991208 2.180636 10.122914 1.109306 11.509479 2.182047 12.675016 5.374238 5.200801 6.695186 6.831190 3.166892 2.542763 9.324861 9.063625 2.532687 3.100661 10.016771 10.202170 4.344744 7.772919 0.000000 4.171330 7.645763 5.198586 6.545287 2.801209 8.977314 2.178124 10.111261 1.109221 11.498335 2.181514 12.665468 5.070833 5.496073 6.909470 6.576700 2.601767 3.087724 9.144615 9.227623 3.092917 2.540741 10.161408 10.034561 4.652322 7.576425 1.774832 0.000000 7.645467 4.171524 6.545614 5.198242 8.977554 2.800906 10.110813 2.178225 11.498451 1.109229 12.664959 2.181568 6.910218 6.577832 5.071270 5.494475 9.228148 9.145753 3.086438 2.602190 10.034614 10.159769 2.541465 3.092930 7.576471 4.652623 11.596453 11.720157 0.000000 7.663082 4.169828 6.564860 5.198347 8.991001 2.802513 10.123113 2.180561 11.509275 1.109305 12.675206 2.181985 6.694755 6.831096 5.375975 5.200513 9.062963 9.324731 2.542711 3.168334 10.203628 10.016540 3.100722 2.532038 7.774147 4.343900 11.741714 11.595351 1.774840 0.000000 6.006107 9.728094 7.255841 8.489494 4.771226 10.978495 3.536506 12.219817 2.204117 13.543894 1.105446 14.791831 7.357285 7.486578 8.612427 8.500964 4.955061 4.905206 11.133604 11.055072 3.814545 3.830081 12.242623 12.270170 6.129876 9.814349 2.530661 2.528986 13.631459 13.640467 0.000000 5.221185 8.968570 6.594886 7.629716 4.271166 10.101142 2.835276 11.435890 2.197175 12.666888 1.106270 13.992298 6.712406 7.066588 7.760963 7.440754 4.466232 4.791482 10.101765 10.188095 3.157333 2.625773 11.603492 11.495058 5.335538 9.078445 3.107790 2.547601 12.755068 12.640991 1.787729 0.000000 5.222467 8.985663 6.596664 7.649282 4.273604 10.116197 2.839316 11.448729 2.197567 12.679708 1.106505 14.003506 6.947715 6.840071 7.572455 7.670637 4.820737 4.459139 10.268923 10.041682 2.610178 3.175984 11.478634 11.644838 5.070709 9.246233 2.547243 3.107701 12.643577 12.778902 1.787525 1.785369 0.000000 9.728018 6.006126 8.489538 7.255785 10.978550 4.771218 12.219735 3.536503 13.543931 2.204127 14.791746 1.105448 8.613409 8.500581 7.357528 7.486413 11.055883 11.133404 4.905367 4.955112 12.270212 12.242458 3.829481 3.815340 9.814319 6.130497 13.640378 13.631745 2.528213 2.531416 15.718354 14.861314 14.871896 0.000000 8.986906 5.223504 7.650347 6.597793 10.117360 4.274543 11.450139 2.840339 12.680941 2.197641 14.004996 1.106495 7.574546 7.670810 6.949083 6.841322 10.043756 10.269204 4.459931 4.821803 11.646232 11.480579 3.176980 2.611799 9.247477 5.072346 12.779295 12.645218 3.107761 2.546400 14.873411 14.079006 14.202655 1.787496 0.000000 8.967309 5.220190 7.628767 6.593653 10.100300 4.270257 11.434597 2.834291 12.666033 2.197140 13.990995 1.106279 7.761413 7.439317 6.711268 7.065308 10.188623 10.100557 4.790648 4.465692 11.493292 11.602272 2.624431 3.156565 9.076884 5.335422 12.639840 12.755160 2.548462 3.107739 14.860169 14.177752 14.075888 1.787748 1.785362 0.000000 C10H24N2 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 7.0941394 0.1526841 0.1510135 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= 7260 NPrTT= 35304 LenC2= 5919 LenP2D= 18889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.33D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 156 156 156 156 156 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -503.903104448453 -504.008272591395 -0.105168142942 -504.231070844299 -0.222798252904 -504.231141594391 -0.000070750092 -504.233958941865 -0.002817347474 -504.233974746207 -0.000015804342 -504.233977921009 -0.000003174802 -504.234115395459 -0.000137474451 -504.234115475448 -0.000000079989 -504.234115473786 0.000000001663 -504.234115479766 -0.000000005980 -504.234115479790 -0.000000000024 -504.234115479806 -0.000000000017 -504.234115480 13 5.014365292037e+02 -2.521700981691e+03 8.402761963249e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289224. IVT= 105598 IEndB= 105598 NGot= 402653184 MDV= 301777281 LenX= 301777281 LenY= 301748616 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= 14196 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103194090. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.83D-15 1.00D-09 XBig12= 1.07D+02 2.43D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.83D-15 1.00D-09 XBig12= 3.83D+00 3.23D-01. 108 vectors produced by pass 2 Test12= 5.83D-15 1.00D-09 XBig12= 6.05D-03 8.46D-03. 105 vectors produced by pass 3 Test12= 5.83D-15 1.00D-09 XBig12= 8.50D-07 1.13D-04. 36 vectors produced by pass 4 Test12= 5.83D-15 1.00D-09 XBig12= 1.10D-11 3.49D-07. 3 vectors produced by pass 5 Test12= 5.83D-15 1.00D-09 XBig12= 6.70D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 468 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.936 -0.710 109.472 0.014 1.361 101.701 192.774 0.744 181.062 -0.280 4.239 174.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1109.500S 2017-06-17T23:38:47.000+02:00 -13.97068 -13.97068 -9.90945 -9.90944 -9.90915 -9.90906 -9.88795 -9.88795 -9.88416 -9.88414 -9.87828 -9.87828 -0.81977 -0.80410 -0.71147 -0.70548 -0.66366 -0.63539 -0.60506 -0.55295 -0.54121 -0.53798 -0.51426 -0.50864 -0.43026 -0.42620 -0.40931 -0.40737 -0.40535 -0.37941 -0.37391 -0.36655 -0.36201 -0.35163 -0.34605 -0.32804 -0.32307 -0.32263 -0.30249 -0.30097 -0.29206 -0.28667 -0.28500 -0.28499 -0.27413 -0.27304 -0.26917 -0.16400 -0.15552 0.06322 0.07863 0.09226 0.09301 0.09790 0.09896 0.10593 0.11841 0.13136 0.13652 0.14238 0.15078 0.15240 0.15277 0.16238 0.17092 0.17190 0.17240 0.17927 0.18138 0.18369 0.18525 0.19153 0.19575 0.20282 0.20895 0.21057 0.21143 0.22273 0.22481 0.22714 0.24411 0.24465 0.24995 0.26650 0.27644 0.27944 0.28012 0.29380 0.29693 0.29697 0.30799 0.31538 0.31875 0.31931 0.32177 0.34605 0.35534 0.37374 0.37540 0.37882 0.38715 0.39014 0.40879 0.41987 0.43790 0.45691 0.48583 0.48829 0.49538 0.50897 0.50899 0.51543 0.55154 0.56433 0.66173 0.69980 0.71627 0.79137 0.79851 0.82908 0.85279 0.85595 0.90157 0.91927 0.92337 0.94529 0.96961 0.97717 0.99132 0.99664 0.99690 1.00430 1.02073 1.02709 1.04645 1.06487 1.08207 1.08529 1.10092 1.10176 1.10579 1.11018 1.13966 1.14239 1.16389 1.17104 1.18726 1.19193 1.20199 1.22710 1.23601 1.27702 1.37439 1.41204 1.54042 1.61489 22.49313 22.51488 22.56246 22.59549 22.60291 22.63205 22.64830 22.65596 22.67218 22.67594 31.52484 31.52639 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 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 H H H H H H H H H H H -0.281642 -0.281514 -0.376651 -0.376688 -0.356750 -0.356880 -0.365978 -0.365879 -0.342727 -0.342738 -0.689834 -0.689844 0.192159 0.203025 0.192181 0.202980 0.203840 0.172969 0.173001 0.203874 0.174953 0.212457 0.212458 0.174954 0.235254 0.235211 0.191626 0.192713 0.192683 0.191639 0.215044 0.211287 0.208241 0.215040 0.208264 0.211273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.046388 -0.046304 0.018532 0.018473 0.020058 0.019995 0.021431 0.021533 0.041611 0.041584 -0.055261 -0.055267 0.00000 4.59633797e-04 1.07907758e-04 5.32702962e-04 1.69935880e+02 -7.10204753e-01 1.09472467e+02 1.38160644e-02 1.36120842e+00 1.01701275e+02 -6.0321 -0.0013 -0.0008 0.0012 4.6347 22.6469 32.9981 38.2810 53.7185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6479 32.9990 53.6975 55.6716 84.0098 91.0014 97.1340 122.7487 134.0378 146.0226 159.4857 179.8479 193.5558 227.1153 227.1285 263.0857 339.6612 386.3260 433.6661 497.7103 508.2582 687.7369 694.1452 738.8216 738.9485 800.0939 803.5993 819.0494 892.7574 893.9221 934.5532 935.4863 1001.9744 1004.1605 1031.0157 1041.7842 1056.7878 1079.4595 1079.7953 1088.5157 1111.8428 1125.1629 1130.0458 1141.5322 1151.7718 1189.2637 1199.5256 1223.8199 1233.5649 1259.8841 1263.5473 1274.5086 1278.3437 1279.1341 1283.8981 1285.2533 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