Gaussian 09 GINC-KIMIK2030 CBGUSER 000242464 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,10,11,7,8,9,6,12,4,5,3,13,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:44ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s12;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13207.inp" -scrdir="/scratch/" chk=000242464.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242464 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 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 1 1 2 2 2 3 3 3 4 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 13 13 14 14 14 15 15 15 13 44 3 4 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 14 30 31 15 32 33 13 34 35 36 37 38 39 40 41 42 43 1.4449 0.9736 1.5005 1.5008 1.5007 1.5388 1.1102 1.1133 1.5384 1.1102 1.1132 1.5384 1.1102 1.1134 1.5331 1.1077 1.1091 1.5335 1.1086 1.1073 1.5335 1.1072 1.1086 1.5314 1.1076 1.1074 1.5272 1.1079 1.1075 1.5272 1.1078 1.1075 1.5289 1.109 1.1091 1.1035 1.1039 1.0959 1.0955 1.0963 1.0959 1.0955 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 13 3 3 4 2 2 2 6 6 16 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 9 9 22 4 4 4 10 10 24 5 5 5 11 11 26 6 6 6 12 12 28 7 7 7 14 14 30 8 8 8 15 15 32 9 9 9 13 13 34 1 1 1 12 12 36 10 10 10 38 38 39 11 11 11 41 41 42 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 44 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 110.1632 111.1981 111.2121 111.2052 108.9742 113.0256 108.612 110.4996 109.185 106.4477 109.1094 112.9755 108.6019 110.4848 109.1347 106.4317 109.1469 112.9912 108.5285 110.502 109.1408 106.4251 111.1785 110.1368 109.2469 110.3611 110.552 105.1958 111.2334 109.3237 110.2227 110.4458 110.2592 105.1841 111.2338 110.2367 109.3081 110.2558 110.4458 105.189 111.0547 109.8112 109.927 109.9403 109.9601 106.0247 111.569 109.922 110.0304 109.5962 109.6681 105.8964 111.5761 109.9155 110.0295 109.5998 109.6713 105.8892 111.384 110.8915 110.9425 109.3271 109.1865 104.8946 104.2201 108.9184 108.6124 112.4424 112.4605 109.9278 111.6338 111.2293 111.5269 107.4917 107.2942 107.4374 111.6349 111.231 111.5268 107.4899 107.2899 107.4407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 44 44 44 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 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 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 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 12 36 37 6 16 17 6 16 17 7 18 19 7 18 19 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 13 34 35 13 34 35 13 34 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 36 37 1 36 37 1 36 37 -177.2617 -57.0522 62.6577 -78.0452 45.2194 163.1081 157.4357 -79.2998 38.589 157.8796 -78.8101 39.0217 -77.5973 45.7129 163.5448 -77.4916 45.8792 163.6642 157.9933 -78.6359 39.149 -176.4263 60.9243 -54.1467 58.8146 -63.8348 -178.9057 -57.9384 179.4122 64.3412 -176.8107 -54.5765 60.5722 58.4097 -179.356 -64.2074 -58.2854 63.9488 179.0974 -176.814 60.5632 -54.5901 58.3487 -64.2741 -179.4274 -58.3521 179.0252 63.8719 -179.2703 58.9196 -57.3567 -56.7504 -178.5605 65.1632 59.209 -62.6011 -178.8774 -179.7984 58.4076 -57.8381 58.6191 -63.1748 -179.4206 -57.2024 -178.9963 64.7579 -179.8183 58.3828 -57.8499 -57.2066 -179.0055 64.7619 58.6187 -63.1802 -179.4128 -179.3797 -57.3809 58.7657 -57.645 64.3538 -179.4996 58.726 -179.2752 -63.1286 60.312 -179.6249 -59.7032 -177.7059 -57.6428 62.2789 -61.8571 58.206 178.1277 60.3311 -179.6063 -59.6793 -177.6878 -57.6251 62.3018 -61.8437 58.2189 178.1458 -177.8932 64.2965 -60.4388 59.2071 -58.6031 176.6615 -55.0264 -172.8366 62.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 264 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 44 44 44 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= 11026 NPrTT= 53703 LenC2= 9530 LenP2D= 29572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.91D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00257 0.00270 0.00296 0.00320 0.00324 0.00333 0.00355 0.00381 0.00406 0.00407 0.00531 0.00567 0.00834 0.01463 0.03441 0.03458 0.03464 0.03511 0.03512 0.03517 0.03531 0.03920 0.04442 0.04699 0.04752 0.04775 0.04783 0.04808 0.04818 0.04825 0.04839 0.05306 0.05375 0.05379 0.05411 0.05482 0.05484 0.05563 0.05568 0.06066 0.08076 0.08318 0.08357 0.08369 0.08385 0.08396 0.08420 0.09368 0.09386 0.09418 0.11003 0.12153 0.12192 0.12209 0.12215 0.12223 0.12234 0.12295 0.12887 0.12905 0.12971 0.13515 0.15836 0.16000 0.16000 0.16000 0.16013 0.16032 0.16573 0.19389 0.19713 0.21417 0.21833 0.21896 0.21897 0.21901 0.21921 0.21945 0.22299 0.23092 0.23715 0.25344 0.27518 0.28259 0.28780 0.28860 0.29154 0.29197 0.29306 0.29526 0.29687 0.29759 0.31834 0.32239 0.32269 0.32329 0.32485 0.32501 0.32611 0.32698 0.32703 0.32737 0.32750 0.32757 0.32805 0.32814 0.32830 0.32838 0.32853 0.32867 0.32868 0.32874 0.33135 0.33257 0.33298 0.33659 0.33746 0.34092 0.34119 0.34145 0.34180 0.34189 0.34399 0.42308 0.52601 RFO step: Lambda=-6.61971295D-08. 1 2 0.00102566 0.00000097 0.00000080 0.00000016 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 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 A78 A79 A80 A81 A82 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.78651 1.87139 2.80867 2.80926 2.80904 2.91723 2.11836 2.09098 2.91711 2.11913 2.09145 2.91666 2.11928 2.09097 2.92052 2.09510 2.09217 2.92127 2.09263 2.09568 2.92200 2.09571 2.09262 2.92040 2.09928 2.09910 2.91787 2.09686 2.09689 2.91776 2.09661 2.09706 2.89235 2.09221 2.09266 2.10255 2.10264 2.09103 2.08939 2.09055 2.09091 2.08934 2.09048 1.91033 1.96958 1.97536 1.97377 1.96862 1.94613 1.88972 1.91021 1.89044 1.85423 1.97586 1.94503 1.88637 1.90858 1.88901 1.85402 1.97141 1.94774 1.88612 1.90890 1.89064 1.85431 1.96823 1.91769 1.88937 1.90642 1.92283 1.85593 1.96626 1.89221 1.91969 1.92236 1.90413 1.85599 1.96902 1.91897 1.89121 1.90248 1.92296 1.85583 1.96419 1.90673 1.90939 1.91199 1.91287 1.85549 1.96796 1.90788 1.90936 1.90995 1.91111 1.85410 1.96691 1.90845 1.90893 1.91104 1.91091 1.85419 1.96810 1.91952 1.91958 1.89487 1.89418 1.86444 1.86861 1.93327 1.93250 1.92003 1.92020 1.88951 1.93687 1.94708 1.93618 1.88152 1.87733 1.88209 1.93596 1.94691 1.93639 1.88181 1.87762 1.88243 -3.12921 -1.03573 1.06073 -1.40085 0.75679 2.79059 2.61270 -1.51285 0.52095 2.64376 -1.47933 0.55158 -1.36898 0.79111 2.82202 -1.35234 0.80692 2.83954 2.66332 -1.46060 0.57202 3.12162 0.99037 -1.02955 0.94424 -1.18702 3.07625 -1.07023 3.08170 1.06178 3.11600 -1.03506 0.98761 0.93606 3.06818 -1.19233 -1.07651 1.05561 3.07828 3.12458 0.99691 -1.02462 0.94407 -1.18359 3.07806 -1.06991 3.08561 1.06408 3.12253 0.99472 -1.02985 -1.02307 3.13230 1.10773 1.00946 -1.11835 3.14027 3.13376 1.00521 -1.01833 1.01873 -1.10982 -3.13335 -1.01227 -3.14082 1.11883 -3.13095 1.02259 -1.00113 -0.99402 -3.12366 1.13580 1.03617 -1.09347 -3.11719 -3.13756 -1.01990 1.02881 -1.01273 1.10493 -3.12955 1.01679 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0.00005 0.00001 0.00001 -0.00003 0.00000 -0.00005 0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00002 -0.00006 -0.00005 0.00009 0.00002 0.00004 -0.00003 -0.00005 0.00003 0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00230 -0.00234 -0.00236 -0.00059 -0.00069 -0.00065 0.00003 -0.00007 -0.00003 0.00022 0.00027 0.00030 -0.00046 -0.00041 -0.00038 0.00000 -0.00021 -0.00015 0.00060 0.00039 0.00045 -0.00083 -0.00078 -0.00082 -0.00061 -0.00055 -0.00060 -0.00083 -0.00077 -0.00082 -0.00060 -0.00055 -0.00057 -0.00064 -0.00059 -0.00061 -0.00072 -0.00068 -0.00070 -0.00059 -0.00066 -0.00057 -0.00033 -0.00040 -0.00031 -0.00049 -0.00056 -0.00047 0.00019 0.00017 0.00017 0.00020 0.00018 0.00019 0.00029 0.00027 0.00028 0.00040 0.00037 0.00039 0.00041 0.00038 0.00040 0.00038 0.00035 0.00037 -0.00028 -0.00028 -0.00024 -0.00030 -0.00030 -0.00026 -0.00022 -0.00022 -0.00018 -0.00052 -0.00055 -0.00052 -0.00048 -0.00051 -0.00049 -0.00055 -0.00058 -0.00055 -0.00016 -0.00018 -0.00014 -0.00005 -0.00007 -0.00003 -0.00011 -0.00013 -0.00009 -0.00012 -0.00012 -0.00010 -0.00009 -0.00009 -0.00007 -0.00017 -0.00017 -0.00014 -0.00057 -0.00048 -0.00048 -0.00053 -0.00044 -0.00044 -0.00053 -0.00044 -0.00044 2.78643 1.87144 2.80861 2.80923 2.80901 2.91721 2.11836 2.09100 2.91717 2.11914 2.09142 2.91670 2.11925 2.09097 2.92045 2.09513 2.09216 2.92125 2.09261 2.09567 2.92193 2.09574 2.09261 2.92029 2.09930 2.09911 2.91788 2.09686 2.09690 2.91776 2.09662 2.09707 2.89239 2.09222 2.09267 2.10257 2.10266 2.09103 2.08941 2.09056 2.09092 2.08935 2.09048 1.91020 1.96945 1.97506 1.97360 1.96860 1.94595 1.88970 1.91025 1.89051 1.85436 1.97579 1.94506 1.88630 1.90864 1.88901 1.85406 1.97130 1.94761 1.88617 1.90888 1.89079 1.85439 1.96819 1.91775 1.88926 1.90636 1.92292 1.85599 1.96631 1.89216 1.91966 1.92240 1.90410 1.85601 1.96904 1.91889 1.89113 1.90257 1.92301 1.85583 1.96416 1.90677 1.90944 1.91200 1.91284 1.85544 1.96800 1.90797 1.90929 1.90990 1.91112 1.85407 1.96696 1.90847 1.90894 1.91100 1.91091 1.85415 1.96812 1.91949 1.91961 1.89486 1.89415 1.86446 1.86854 1.93322 1.93259 1.92005 1.92024 1.88947 1.93683 1.94711 1.93624 1.88151 1.87731 1.88208 1.93596 1.94693 1.93642 1.88179 1.87759 1.88242 -3.13151 -1.03807 1.05837 -1.40144 0.75610 2.78994 2.61272 -1.51292 0.52092 2.64398 -1.47905 0.55188 -1.36945 0.79071 2.82164 -1.35234 0.80671 2.83939 2.66393 -1.46021 0.57247 3.12079 0.98959 -1.03038 0.94362 -1.18757 3.07564 -1.07106 3.08093 1.06096 3.11540 -1.03562 0.98704 0.93542 3.06759 -1.19294 -1.07723 1.05493 3.07759 3.12399 0.99626 -1.02519 0.94374 -1.18399 3.07775 -1.07040 3.08505 1.06361 3.12271 0.99488 -1.02968 -1.02288 3.13248 1.10792 1.00975 -1.11808 3.14055 3.13416 1.00558 -1.01794 1.01914 -1.10944 -3.13295 -1.01189 -3.14047 1.11920 -3.13123 1.02231 -1.00137 -0.99432 -3.12396 1.13554 1.03596 -1.09369 -3.11737 -3.13808 -1.02045 1.02829 -1.01322 1.10442 -3.13004 1.01624 3.13388 -1.10058 1.04857 -3.13614 -1.03735 -3.10712 -1.00865 1.09014 -1.08149 1.01698 3.11577 1.04801 -3.13706 -1.03783 -3.10697 -1.00885 1.09038 -1.08074 1.01738 3.11661 -3.14055 1.04079 -1.03935 1.01108 -1.09078 3.11228 -1.00933 -3.11118 1.09187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.004777 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.577145e-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 1 1 2 2 2 3 3 3 4 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 13 13 14 14 14 15 15 15 13 44 3 4 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 14 30 31 15 32 33 13 34 35 36 37 38 39 40 41 42 43 1.4746 0.9903 1.4863 1.4866 1.4865 1.5437 1.121 1.1065 1.5437 1.1214 1.1068 1.5434 1.1215 1.1065 1.5455 1.1087 1.1071 1.5459 1.1074 1.109 1.5463 1.109 1.1074 1.5454 1.1109 1.1108 1.5441 1.1096 1.1096 1.544 1.1095 1.1097 1.5306 1.1071 1.1074 1.1126 1.1127 1.1065 1.1057 1.1063 1.1065 1.1056 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 13 3 3 4 2 2 2 6 6 16 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 9 9 22 4 4 4 10 10 24 5 5 5 11 11 26 6 6 6 12 12 28 7 7 7 14 14 30 8 8 8 15 15 32 9 9 9 13 13 34 1 1 1 12 12 36 10 10 10 38 38 39 11 11 11 41 41 42 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 44 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 109.4539 112.8486 113.1796 113.0887 112.7935 111.5052 108.2728 109.4469 108.3145 106.2393 113.2082 111.4418 108.0808 109.3536 108.232 106.2276 112.9533 111.5974 108.0665 109.3721 108.3259 106.2441 112.7711 109.8753 108.2531 109.2299 110.1702 106.3369 112.6582 108.4156 109.99 110.1434 109.0984 106.3402 112.8166 109.9489 108.3585 109.0041 110.1776 106.3311 112.5397 109.2477 109.3997 109.5492 109.5991 106.3117 112.7559 109.3133 109.3981 109.4319 109.4987 106.2324 112.6955 109.3463 109.3735 109.4943 109.4872 106.2375 112.7637 109.9803 109.9836 108.5682 108.5283 106.8247 107.0634 110.7684 110.7241 110.0096 110.0193 108.2607 110.9748 111.5596 110.935 107.803 107.5628 107.8358 110.9225 111.5494 110.9472 107.8195 107.5798 107.8555 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 44 44 44 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 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 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 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 12 36 37 6 16 17 6 16 17 7 18 19 7 18 19 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 13 34 35 13 34 35 13 34 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 36 37 1 36 37 1 36 -179.2906 -59.3428 60.7752 -80.2628 43.3607 159.8888 149.6965 -86.6799 29.8482 151.4762 -84.7593 31.6032 -78.4369 45.3275 161.6901 -77.4835 46.2329 162.6939 152.5972 -83.6864 32.7746 178.8558 56.7439 -58.9891 54.1007 -68.0112 176.2559 -61.3199 176.5682 60.8353 178.5338 -59.3047 56.5861 53.6323 175.7938 -68.3154 -61.6797 60.4818 176.3726 179.0252 57.119 -58.7061 54.0912 -67.8149 176.3599 -61.3014 176.7924 60.9673 178.9078 56.993 -59.0062 -58.6177 179.4676 63.4683 57.838 -64.0768 179.924 179.5511 57.5941 -58.3459 58.3692 -63.5878 -179.5278 -57.9986 -179.9556 64.1044 -179.3904 58.5902 -57.3607 -56.9531 -178.9724 65.0766 59.3684 -62.651 -178.6019 -179.7691 -58.436 58.9465 -58.0254 63.3077 -179.3098 58.2578 179.5908 -63.0267 60.088 -179.6773 -59.4279 -178.022 -57.7873 62.4621 -61.9584 58.2764 178.5258 60.0534 -179.7333 -59.4575 -178.0108 -57.7975 62.4782 -61.9122 58.3012 178.5769 -179.9075 59.6601 -59.5229 57.9609 -62.4716 178.3455 -57.7997 -178.2322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,10,11,7,8,9,6,12,4,5,3,13,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:44ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s12;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.345327 0.000000 6.217472 1.500482 0.000000 7.760747 1.500832 2.476397 0.000000 8.598856 1.500684 2.476482 2.476668 0.000000 4.872439 2.474010 1.538775 3.114692 3.782257 0.000000 8.727488 2.476070 3.784870 1.538405 3.112146 4.217175 0.000000 8.729189 2.476521 3.111489 3.785953 1.538398 4.210554 4.218823 0.000000 3.735092 3.842515 2.534294 4.496069 4.966835 1.533065 5.710350 5.242102 0.000000 9.400086 3.845155 4.970473 2.535206 4.492651 5.254896 1.533535 5.711251 6.662891 0.000000 10.158698 3.845410 4.492199 4.971173 2.535210 5.703711 5.253698 1.533539 6.648837 6.659709 0.000000 2.347403 4.999773 3.894528 5.485939 6.261300 2.526336 6.509865 6.476602 1.531401 7.318671 7.935957 0.000000 1.444859 6.326786 5.062122 6.857433 7.480365 3.887738 7.974203 7.618459 2.527836 8.761063 8.999792 1.528861 0.000000 10.520049 5.006494 6.266932 3.896181 5.489827 6.487386 2.530997 6.520445 7.946924 1.527182 7.326504 8.498485 9.983777 0.000000 10.581323 5.007056 5.489407 6.268070 3.896256 6.510888 6.488593 2.531111 7.311603 7.946690 1.527187 8.496729 9.463645 8.510575 0.000000 6.422853 2.187960 1.110206 2.669346 2.934186 2.190188 4.169612 3.832597 2.782607 5.134412 5.033305 4.201125 5.199878 6.554795 6.147290 0.000000 6.415712 2.134736 1.113274 3.413074 2.552846 2.175572 4.600423 2.675001 2.756345 5.905528 3.959967 4.183139 5.172210 7.125446 4.768253 1.780966 0.000000 8.390477 2.187687 2.929382 1.110246 2.672209 3.832752 2.189703 4.172335 5.034140 2.780183 5.138036 6.142283 7.404875 4.201248 6.558252 2.722187 3.797836 0.000000 6.946561 2.134852 2.555310 1.113197 3.414049 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-97.6955 -99.3323 8.3188 6.4814 -1.0627 6.4513 -2.4072 -4.0441 8.3188 6.4814 -1.0627 -121.4935 4.1585 2.7305 -8.6552 -54.5919 -42.3829 0.0457 0.3388 -2.3263 6.4158 -4959.9099 -3208.8663 -374.3176 314.2600 187.6339 8.8251 7.1243 -17.6142 -0.5081 -1594.4395 -1139.3816 -604.7412 -48.4944 -22.0849 1.1590 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 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,10,11,7,8,9,6,12,4,5,3,13,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:44ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s12;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.510397 0.000000 6.343493 1.486282 0.000000 7.986595 1.486594 2.476869 0.000000 8.712572 1.486480 2.481512 2.480473 0.000000 4.986575 2.523868 1.543731 3.213519 3.791659 0.000000 8.904632 2.530120 3.800427 1.543667 3.205584 4.284178 0.000000 8.859681 2.526114 3.192510 3.804880 1.543431 4.245070 4.295064 0.000000 3.820369 3.898520 2.572630 4.567555 5.005148 1.545470 5.759598 5.351659 0.000000 9.688783 3.901855 5.006238 2.571225 4.561870 5.396389 1.545871 5.772683 6.762194 0.000000 10.254882 3.901214 4.558153 5.013953 2.573716 5.730218 5.395744 1.546258 6.731277 6.767031 0.000000 2.416907 5.094357 3.950742 5.631553 6.310988 2.570566 6.612434 6.553058 1.545407 7.516397 7.987912 0.000000 1.474558 6.422718 5.134005 6.979773 7.547296 3.938491 8.059814 7.746073 2.561517 8.917230 9.094460 1.530566 0.000000 10.763913 5.102861 6.323033 3.950801 5.620525 6.612452 2.573019 6.630108 8.037400 1.544069 7.514378 8.662244 10.113104 0.000000 10.686059 5.098248 5.600636 6.331275 3.951733 6.559526 6.629734 2.572390 7.443133 8.061886 1.544010 8.568208 9.601899 8.693014 0.000000 6.524609 2.164991 1.120987 2.647616 2.991966 2.189063 4.160607 3.969360 2.776211 5.119909 5.160645 4.231411 5.231067 6.567071 6.322694 0.000000 6.531532 2.112973 1.106499 3.390326 2.515726 2.163550 4.626470 2.765943 2.809884 5.934739 4.005625 4.232720 5.258324 7.194056 4.889583 1.781766 0.000000 8.676918 2.164785 2.970388 1.121394 2.664601 3.977008 2.188096 4.177824 5.151565 2.769244 5.148079 6.342708 7.578599 4.222515 6.593453 2.763904 3.781479 0.000000 7.202881 2.110951 2.514533 1.106750 3.395731 2.796420 2.162599 4.622220 4.023027 2.809758 5.938740 4.937038 6.263055 4.235371 7.190796 2.531937 3.593251 1.782156 0.000000 8.962960 2.166692 2.674847 2.967381 1.121476 4.181692 3.954312 2.188193 5.157078 5.125716 2.776215 6.596512 7.688366 6.306618 4.222116 2.808757 2.560644 2.763515 3.792837 0.000000 9.591588 2.110479 3.398280 2.525520 1.106496 4.613688 2.777633 2.163435 5.934123 4.016529 2.810999 7.177587 8.478043 4.912766 4.242567 3.817077 3.595340 2.577186 3.604151 1.782212 0.000000 5.098017 2.762246 2.185410 2.920394 4.211382 1.108682 3.846327 4.895235 2.178606 4.734399 6.402018 2.800375 4.226987 5.936522 7.333316 2.577002 3.085860 3.745769 2.196363 4.664903 4.837186 0.000000 5.105519 2.753389 2.163209 3.647543 3.894556 1.107126 4.419218 3.993529 2.189558 5.672706 5.509955 2.808302 4.235847 6.706646 6.140238 3.092770 2.478305 4.561435 3.408969 4.496705 4.685946 1.773536 0.000000 8.422156 2.766245 3.922337 2.165460 3.638811 4.049068 1.107374 4.426358 5.560807 2.189753 5.662595 6.207999 7.711668 2.815769 6.714727 4.492864 4.728331 3.093762 2.477316 4.547562 3.375370 3.563752 3.960683 0.000000 9.714502 2.770873 4.219474 2.187052 2.909546 4.926243 1.108984 3.867671 6.425579 2.177476 4.736415 7.372691 8.818904 2.797149 5.967506 4.649335 4.848185 2.579726 3.086473 3.710434 2.166562 4.682649 4.946187 1.774014 0.000000 8.097947 2.769203 2.893058 4.220508 2.186332 3.810988 4.944879 1.109003 4.682918 6.440579 2.176605 5.877719 6.958323 7.400955 2.786600 3.718949 2.154975 4.649380 4.840989 2.575781 3.086765 4.656363 3.528516 4.974231 4.711335 0.000000 8.876839 2.755724 3.613226 3.927927 2.164502 4.353761 4.074036 1.107368 5.595411 5.592083 2.190528 6.607163 7.900425 6.252451 2.823299 4.543496 3.363107 4.517995 4.714250 3.093538 2.480828 4.894478 3.870087 3.971915 3.614367 1.773919 0.000000 4.136544 4.184661 2.792062 5.121426 5.024932 2.180480 6.349563 5.125279 1.110892 7.484135 6.380764 2.184329 2.796407 8.756500 6.943916 3.067673 2.573007 5.645448 4.770297 5.085005 6.054519 3.094430 2.546921 6.182462 6.870775 4.283194 5.467997 0.000000 4.137474 4.186216 2.810285 4.624649 5.271245 2.182377 5.955618 5.853536 1.110795 6.790001 7.164170 2.184900 2.798968 8.170057 8.018154 2.550149 3.167007 5.003427 3.987430 5.233463 6.167210 2.531841 3.102872 5.926132 6.674617 5.252376 6.231656 1.777948 0.000000 9.079363 4.190980 5.032446 2.795473 5.122544 5.179957 2.180728 6.359424 6.422200 1.109611 7.490428 7.035436 8.387239 2.180683 8.773821 5.052618 6.062421 3.066359 2.578342 5.635937 4.771355 4.347127 5.556269 2.544058 3.093270 6.882830 6.199420 7.263803 6.375905 0.000000 10.278417 4.181608 5.252957 2.802738 4.620048 5.878676 2.181838 5.971294 7.170477 1.109625 6.804815 8.070010 9.402738 2.181557 8.203735 5.177242 6.140880 2.536011 3.159877 4.970445 3.998145 5.293252 6.285325 3.102092 2.534072 6.681103 5.966148 7.843014 7.063165 1.775065 0.000000 11.035843 4.195823 5.127589 5.051199 2.807002 6.325968 5.176130 2.181397 7.465140 6.431007 1.109478 8.712104 9.900169 7.024567 2.181339 5.682749 4.766825 5.106972 6.077099 3.089130 2.589350 6.853652 6.123712 5.528962 4.342064 3.092833 2.539098 7.233617 7.858287 7.274797 6.408964 0.000000 10.410129 4.180021 4.625740 5.250420 2.797855 5.948310 5.858608 2.181926 6.792682 7.149399 1.109716 8.160433 9.154748 8.036189 2.181424 5.018676 3.991216 5.186032 6.144866 2.535091 3.147087 6.664503 5.903923 6.266218 5.264928 2.539333 3.102441 6.375075 7.085868 7.832833 7.043561 1.775091 0.000000 2.623321 5.228711 4.243769 5.908538 6.389476 2.810018 6.721394 6.407247 2.187085 7.738059 7.845008 1.107147 2.155833 8.756171 8.263080 4.772858 4.411171 6.742314 5.325601 6.814918 7.242308 3.137686 2.593084 6.171536 7.406908 5.709753 6.314538 2.543426 3.102961 7.336840 8.391345 8.582055 8.140427 0.000000 2.621454 5.232997 4.257940 5.486875 6.587653 2.814187 6.354508 7.006037 2.187306 7.072803 8.496794 1.107386 2.155491 8.173907 9.186513 4.459382 4.783615 6.217511 4.640788 6.928527 7.339839 2.588199 3.144026 5.919047 7.229191 6.470727 6.989340 3.102815 2.542423 6.462813 7.671001 9.117479 8.710230 1.778150 0.000000 2.139099 6.622905 5.271976 7.377293 7.584340 4.247118 8.511302 7.611733 2.813348 9.496630 8.859351 2.178526 1.112620 10.711286 9.237711 5.419759 5.160165 7.948752 6.789529 7.667183 8.586359 4.781223 4.443869 8.187398 9.168740 6.715364 7.827471 2.588952 3.151039 9.067111 9.948203 9.748394 8.873134 2.511006 3.084123 0.000000 2.138583 6.625183 5.282233 7.038219 7.753048 4.249023 8.219708 8.127963 2.812425 8.954350 9.447989 2.178688 1.112671 10.233414 10.082246 5.140317 5.484941 7.501081 6.258148 7.768213 8.668676 4.434370 4.790379 7.995510 9.022827 7.380906 8.387903 3.146053 2.590717 8.364837 9.338917 10.228138 9.404312 3.084435 2.511461 1.803269 0.000000 11.474339 5.266345 6.621113 4.278625 5.497373 7.082270 2.841253 6.404244 8.562429 2.198117 7.096068 9.289310 10.760640 1.106524 8.240110 6.920813 7.377996 4.467427 4.804235 6.193298 4.634553 6.543247 7.104345 3.178871 2.612260 7.289750 6.007348 9.178703 8.740313 3.107473 2.546379 6.472903 7.652351 9.328388 8.901573 11.275731 10.919545 0.000000 11.409920 6.038877 7.185476 4.769953 6.578017 7.447728 3.537686 7.666286 8.806594 2.204841 8.520289 9.388045 10.797527 1.105659 9.738870 7.315024 8.104905 4.898197 4.932083 7.175625 5.859942 6.688869 7.622859 3.831624 3.815358 8.431545 7.334835 9.585089 8.848490 2.526924 2.531045 7.999997 8.986189 9.549224 8.813715 11.459398 10.844775 1.787456 0.000000 10.403603 5.268211 6.441452 4.269771 5.922468 6.505433 2.835370 6.762676 7.938057 2.197421 7.752877 8.396403 9.876303 1.106269 8.803661 6.823572 7.306800 4.787477 4.438078 6.737094 5.314037 5.795723 6.458335 2.626849 3.154797 7.469178 6.232753 8.680958 8.188000 2.547937 3.107620 7.329363 8.382410 8.381614 7.874367 10.497357 10.090814 1.785213 1.787623 0.000000 10.098511 5.255999 5.467524 6.619030 4.271912 6.324274 7.099331 2.839209 7.011367 8.581233 2.197356 8.099723 9.011283 9.323277 1.106461 6.194468 4.603301 6.925386 7.364422 4.453946 4.804075 7.212836 5.890251 7.123909 6.574888 2.599360 3.189467 6.379740 7.619676 9.190220 8.757761 3.107373 2.545084 7.774182 8.822013 8.545259 9.520178 8.972343 10.379534 9.389892 0.000000 11.728147 6.036014 6.563768 7.195196 4.771955 7.602511 7.458475 3.537247 8.457139 8.825816 2.204639 9.621198 10.615726 9.406603 1.105629 7.201802 5.838894 7.346277 8.106163 4.900913 4.938939 8.372206 7.226432 7.621671 6.708799 3.806856 3.837349 7.923598 8.980908 9.600106 8.880653 2.527667 2.530847 9.338222 10.252765 10.213888 11.066376 8.862953 10.423861 9.580607 1.787568 0.000000 10.738787 5.264459 5.895906 6.457802 4.275447 6.676634 6.540770 2.834823 7.662231 7.986320 2.197495 8.651505 9.765192 8.459048 1.106232 6.743086 5.288982 6.863896 7.303561 4.791765 4.455207 7.383025 6.104733 6.476422 5.855114 3.140021 2.635149 7.236441 8.341561 8.713338 8.251284 2.549025 3.107631 8.230537 9.219797 9.449342 10.333207 7.982316 9.531128 8.453971 1.785325 1.787792 0.000000 0.990297 8.366430 7.133741 8.859636 9.527082 5.848617 9.832585 9.656824 4.569267 10.603396 11.009012 3.289890 2.031668 11.708604 11.406224 7.242643 7.257742 9.498429 8.072082 9.710003 10.438181 6.002518 6.007104 9.382397 10.639652 8.846202 9.725083 4.763693 4.769585 9.977775 11.156634 11.828797 11.108532 3.534794 3.539006 2.408048 2.416140 12.425194 12.337447 11.368486 10.761685 12.425348 11.500753 0.000000 0.4271180 0.2077442 0.1472385 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= 198 199 199 199 199 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 11026 NPrTT= 53703 LenC2= 9483 LenP2D= 29333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.01D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -641.396659741270 -641.526276461427 -0.129616720157 -641.825779790408 -0.299503328981 -641.829111424787 -0.003331634379 -641.834040338515 -0.004928913728 -641.834074079508 -0.000033740993 -641.834078917279 -0.000004837771 -641.834298269044 -0.000219351765 -641.834298414925 -0.000000145882 -641.834298488010 -0.000000073084 -641.834298533565 -0.000000045555 -641.834298534428 -0.000000000863 -641.834298534456 -0.000000000028 -641.834298534450 0.000000000006 -641.834298534 14 6.387032521957e+02 -3.522817526917e+03 1.226879434800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953202. IVT= 150926 IEndB= 150926 NGot= 939524096 MDV= 703135455 LenX= 703135455 LenY= 703091750 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16022612e-01 -4.96670071e-01 -7.90124920e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 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 1 1 1 1 1 1 1 1 1 1 -0.005958074 0.014001214 0.015073769 0.001547083 -0.000171741 -0.021066720 0.005303307 0.000175786 0.015322178 -0.004239613 -0.005359912 0.014329745 -0.003852169 0.005523158 0.014370539 0.001176606 -0.004648589 -0.002452054 -0.003653805 0.002384304 -0.002457765 0.003976991 0.002496652 -0.001922500 0.000824196 0.003655882 0.002430474 0.001106192 0.000813231 -0.000575687 0.000355621 -0.001528094 -0.000555588 -0.002457065 -0.003940592 -0.003612024 0.001300672 0.006142052 0.005757791 0.001797884 0.005495222 0.000318493 0.003744973 -0.004341280 0.000600199 0.000500892 0.002527662 -0.004864049 -0.000401853 0.005022934 0.000436456 0.002473423 -0.001467187 -0.004685302 0.004412818 -0.002226109 0.000829616 -0.001855414 -0.001205705 -0.005071852 -0.004258819 -0.002944925 0.000070930 -0.001913798 -0.000102585 -0.001821654 0.000709003 -0.002192159 -0.002235228 -0.002150325 0.000500353 -0.002008545 0.001319815 0.001566892 -0.001578901 0.000736768 -0.001903122 -0.001622635 0.001682971 0.001728473 -0.001717013 0.000457184 -0.001528875 0.000896276 -0.000220584 0.001071121 -0.001676378 -0.001249323 -0.000396469 0.000458663 0.000625664 -0.000593045 -0.001261183 0.000241827 0.001246649 0.000579242 -0.000666880 -0.000184644 -0.001377785 -0.001105095 -0.003029654 -0.001601018 -0.001250976 -0.001427565 -0.003345590 0.005951405 -0.006525515 -0.002836529 0.005866975 -0.002208876 -0.007051104 0.005676279 -0.003845903 -0.000718727 0.001831368 0.006847355 -0.001013133 -0.002923546 -0.000671179 0.005790075 -0.006024743 -0.002895535 -0.001616294 0.005113875 -0.004916550 -0.000747524 0.000176876 0.002558591 0.005994338 -0.014728585 -0.003501721 -0.001766001 0.021066720 0.004687764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -641.841957527739 -641.841982393979 -0.000024866240 -641.842220029908 -0.000237635929 -641.842220148640 -0.000000118732 -641.842220334816 -0.000000186175 -641.842220373463 -0.000000038648 -641.842220376168 -0.000000002705 -641.842220376207 -0.000000000039 -641.842220376220 -0.000000000013 -641.842220376 9 6.383110546143e+02 -3.500547837985e+03 1.215916773443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953202. IVT= 150926 IEndB= 150926 NGot= 939524096 MDV= 703135455 LenX= 703135455 LenY= 703091750 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= 21736 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 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 -18.751520 -13.975306 -9.937454 -9.908383 -9.907502 -9.907419 -9.889779 -9.886757 -9.886265 -9.884412 -9.881927 -9.880155 -9.879762 -9.877522 -9.876952 -0.915745 -0.824287 -0.719427 -0.711337 -0.701854 -0.667666 -0.648468 -0.624716 -0.589563 -0.562125 -0.539677 -0.516137 -0.512408 -0.509876 -0.495219 -0.445609 -0.428844 -0.422299 -0.416605 -0.405286 -0.394700 -0.387049 -0.378668 -0.365554 -0.363314 -0.351152 -0.349202 -0.340269 -0.332073 -0.325188 -0.323068 -0.311398 -0.299809 -0.295304 -0.290702 -0.287915 -0.284310 -0.283342 -0.276671 -0.276124 -0.274836 -0.268430 -0.265194 -0.262857 -0.210734 -0.149347 0.041544 0.081506 0.084276 0.085966 0.093643 0.096825 0.102465 0.104195 0.111976 0.117880 0.119002 0.130734 0.135470 0.147898 0.150068 0.156902 0.158774 0.159197 0.163263 0.166388 0.169336 0.174726 0.176538 0.181947 0.183276 0.184770 0.188878 0.191240 0.192860 0.198456 0.207043 0.209604 0.212997 0.216939 0.221774 0.232177 0.239137 0.242262 0.246354 0.251052 0.256276 0.258471 0.261038 0.277443 0.279851 0.281279 0.285329 0.291208 0.302365 0.308992 0.314046 0.318167 0.323220 0.330259 0.336753 0.345078 0.346449 0.350161 0.363355 0.375087 0.385631 0.395539 0.405401 0.416043 0.427089 0.434184 0.446142 0.451482 0.462937 0.469793 0.475539 0.487541 0.499294 0.503085 0.513817 0.516846 0.528222 0.564679 0.581294 0.608455 0.609216 0.660694 0.684716 0.718340 0.775609 0.843181 0.849254 0.854472 0.859042 0.873980 0.886968 0.899321 0.924740 0.936293 0.942859 0.967793 0.974006 0.979960 0.985276 1.002706 1.003656 1.010399 1.023451 1.030125 1.039596 1.046081 1.073825 1.081660 1.087661 1.093544 1.101409 1.108588 1.111763 1.133150 1.138345 1.143031 1.167326 1.186387 1.187514 1.196911 1.207059 1.226737 1.236375 1.240682 1.276906 1.323529 1.358473 1.426196 1.494635 1.514951 1.606563 1.660249 22.479470 22.509093 22.526531 22.566730 22.596609 22.614064 22.626558 22.653815 22.656849 22.666985 22.673150 22.689640 22.695408 31.578157 41.488994 29.119239 22.049170 15.960339 15.958242 15.958283 15.958367 15.958535 15.959064 15.959062 15.957287 15.957452 15.957650 15.957660 15.957749 15.957753 2.549899 1.706685 1.367341 1.341086 1.372718 1.469015 1.407409 1.482656 1.533854 1.436959 1.517669 1.317635 1.216599 1.246160 1.311669 1.609485 0.894025 0.988642 0.963936 0.981321 1.082656 1.070729 1.026597 1.041112 1.195829 1.084012 1.169211 1.143298 1.176812 1.248205 1.206175 1.169574 1.198336 1.228729 1.267415 1.263683 1.197109 1.211534 1.322303 1.091532 1.206584 1.540300 1.286156 1.515568 2.169626 1.701830 1.423000 1.098371 0.970094 0.960579 1.270069 1.252804 1.076305 1.108765 1.167022 1.144727 1.072364 1.240372 1.147659 1.130411 1.171504 1.533780 1.165142 1.078674 1.047380 1.228052 1.190703 1.109789 1.200862 1.023250 1.018737 1.086462 1.207848 1.353829 1.127124 1.152064 1.303813 1.298140 1.326691 1.349969 1.326308 1.344681 1.444627 1.424540 1.634593 1.385143 1.407245 1.587530 1.452215 1.258939 1.206448 1.550392 1.502852 1.561757 1.042051 1.170202 1.334767 1.510310 1.497810 1.398135 1.461801 1.553771 1.662687 1.554452 1.936545 1.527929 1.755816 1.898022 1.793896 2.094471 2.145576 2.177025 2.036116 2.038945 2.213539 2.497753 2.328912 2.192234 2.642925 2.005366 2.234721 2.058117 1.871460 1.738485 1.658600 2.060749 2.025697 2.429278 1.822997 2.224536 2.635970 2.876278 2.537559 2.741168 2.937751 2.844217 2.874901 2.936495 3.076419 3.021237 2.984091 2.925320 2.985154 2.968398 2.982807 2.799201 2.727487 2.831381 2.592890 2.596424 2.640825 2.664044 2.667494 2.666068 2.636973 2.646766 2.640331 2.608728 2.640411 2.594206 2.637905 2.644948 2.612355 2.628286 2.563970 2.597460 2.694027 2.601428 2.692475 2.779113 2.784226 2.683471 2.902776 3.256904 2.851585 2.948578 3.712042 4.547730 57.409950 57.412193 57.416396 57.406964 57.402721 57.406575 57.402385 57.387905 57.386502 57.382532 57.373295 57.377543 57.377154 80.071208 105.852118 6.383110546143D+02 PT1910.900S 2018-01-17T08:50:39.000+01:00 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 43 44 O 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 H H H H H H H H H H -0.444026 -0.115896 -0.367710 -0.353652 -0.354696 -0.388049 -0.364772 -0.364206 -0.375663 -0.346012 -0.345876 -0.368951 -0.359684 -0.708522 -0.708472 0.188559 0.197059 0.185214 0.195907 0.184895 0.195624 0.194969 0.221040 0.214357 0.187103 0.187066 0.214175 0.190520 0.189672 0.194032 0.191431 0.193738 0.191523 0.218353 0.217061 0.192198 0.192435 0.212373 0.217448 0.216109 0.212326 0.217406 0.215974 0.337618 0.00000 -9.90742 -9.88978 -9.88676 -9.88626 -9.88441 -9.88193 -9.88016 -9.87976 -9.87752 -9.87695 -0.91575 -0.82429 -0.71943 -0.71134 -0.70185 -0.66767 -0.64847 -0.62472 -0.58956 -0.56213 -0.53968 -0.51614 -0.51241 -0.50988 -0.49522 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0.88697 0.89932 0.92474 0.93629 0.94286 0.96779 0.97401 0.97996 0.98528 1.00271 1.00366 1.01040 1.02345 1.03012 1.03960 1.04608 1.07383 1.08166 1.08766 1.09354 1.10141 1.10859 1.11176 1.13315 1.13835 1.14303 1.16733 1.18639 1.18751 1.19691 1.20706 1.22674 1.23638 1.24068 1.27691 1.32353 1.35847 1.42620 1.49464 1.51495 1.60656 1.66025 22.47947 22.50909 22.52653 22.56673 22.59661 22.61406 22.62656 22.65382 22.65685 22.66699 22.67315 22.68964 22.69541 31.57816 41.48899 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 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 -18.75152 -13.97531 -9.93745 -9.90838 -9.90750 -9.90742 -9.88978 -9.88676 -9.88626 -9.88441 -9.88193 -9.88016 -9.87976 -9.87752 -9.87695 -0.91575 -0.82429 -0.71943 -0.71134 -0.70185 -0.66767 -0.64847 -0.62472 -0.58956 -0.56213 -0.53968 -0.51614 -0.51241 -0.50988 -0.49522 -0.44561 -0.42884 -0.42230 -0.41660 -0.40529 -0.39470 -0.38705 -0.37867 -0.36555 -0.36331 -0.35115 -0.34920 -0.34027 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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 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 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 O 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 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13238 0.85948 0.94613 0.91819 0.96954 1.28426 1.17595 0.20867 0.50337 0.45432 1.15938 0.83088 0.82464 0.78166 0.89432 0.89321 1.22367 0.03995 0.03632 0.41998 1.17435 0.81416 0.73083 0.63994 0.81000 0.92064 0.89211 0.02730 0.18532 0.17593 1.17436 0.81417 0.73181 0.63604 0.92325 0.80437 0.89463 0.15392 0.05541 0.16952 1.17436 0.81417 0.73175 0.63571 0.85625 0.86411 0.90205 0.13144 0.07341 0.17587 1.17431 0.81418 0.72662 0.60841 0.85292 0.90736 0.89461 0.04384 0.19108 0.16491 1.17431 0.81421 0.72736 0.60257 0.89922 0.86519 0.88926 0.14862 0.08336 0.15469 1.17431 0.81420 0.72733 0.60289 0.88667 0.87176 0.89515 0.14782 0.07038 0.16692 1.17430 0.81427 0.72194 0.62098 0.85994 0.90433 0.88936 0.06699 0.16295 0.14520 1.17430 0.81431 0.72385 0.60654 0.89605 0.86677 0.88745 0.13763 0.09646 0.13649 1.17430 0.81430 0.72378 0.60691 0.88964 0.86770 0.89281 0.15433 0.07438 0.14267 1.17428 0.81423 0.72648 0.60221 0.85110 0.91686 0.89717 0.03114 0.19359 0.15979 1.17444 0.81423 0.74363 0.61377 0.80905 0.91397 0.84676 0.08371 0.20026 0.14217 1.17426 0.81436 0.72506 0.68469 0.89763 0.90699 0.89403 0.19762 0.21014 0.19054 1.17426 0.81436 0.72511 0.68447 0.91607 0.88504 0.89756 0.22900 0.17151 0.19753 0.51303 0.30468 0.51782 0.28200 0.51264 0.30934 0.51776 0.28276 0.51267 0.30978 0.51771 0.28282 0.51485 0.29307 0.51209 0.27352 0.51203 0.27940 0.51493 0.30008 0.51506 0.30111 0.51200 0.27891 0.51339 0.30291 0.51326 0.30229 0.51398 0.29479 0.51389 0.29567 0.51403 0.29417 0.51384 0.29628 0.51187 0.27151 0.51185 0.27432 0.51586 0.29707 0.51588 0.29715 0.51093 0.27998 0.51142 0.27422 0.51085 0.27647 0.51096 0.28018 0.51144 0.27420 0.51088 0.27654 0.49107 0.16884 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 43 44 O 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 H H H H H H H H H H -0.452289 -0.104006 -0.370600 -0.357472 -0.359096 -0.378234 -0.358776 -0.357431 -0.360266 -0.339861 -0.340828 -0.366861 -0.341991 -0.695326 -0.694923 0.182295 0.200174 0.178021 0.199475 0.177552 0.199461 0.192086 0.214394 0.208567 0.184985 0.183824 0.209093 0.183700 0.184451 0.191229 0.190438 0.191801 0.189884 0.216627 0.213832 0.187073 0.186973 0.209097 0.214354 0.212685 0.208859 0.214359 0.212583 0.340086 0.00000 -4.73624865e-02 -3.92407500e-01 -8.77035487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1204 -0.9974 -2.2292 2.4451 -89.8230 -96.9139 -100.5258 6.6438 8.8737 -0.8655 5.9313 -1.1597 -4.7716 6.6438 8.8737 -0.8655 -111.7770 5.4010 0.8667 -8.6212 -44.7651 -57.7594 3.8644 1.0047 -2.8851 5.0629 -5147.1332 -3306.3535 -394.6153 243.0544 307.0144 -20.4323 19.6881 0.7639 9.4150 -1621.9598 -1198.2936 -626.3208 -39.9353 -17.0207 -9.9322 0 -641.8422204 8.746E-9 1.519E-5 4.4097396,-0.8622089,-3.5475307,4.939477,6.5973976,-0.6434586 C01 [X(C13H29N1O1)] -0.0473625 -0.3924075 -0.8770355 @ 0.000081921 -0.000019395 0.000041406 -0.000030091 0.000010542 0.000034998 -0.000006967 -0.000027734 0.000010604 -0.000007157 -0.000002952 -0.000025706 0.000027689 0.000001617 -0.000001582 0.000019499 0.000015912 0.000020012 0.000009013 -0.000012286 0.000020187 -0.000012468 -0.000012295 0.000010293 -0.000009707 0.000009886 0.000007464 -0.000005309 -0.000013393 -0.000006774 -0.000017294 0.000015120 0.000003652 0.000025467 0.000023986 0.000011359 -0.000033279 0.000023884 -0.000007150 -0.000001085 0.000012639 0.000005312 0.000006859 -0.000003022 0.000014637 0.000017659 0.000015389 -0.000012416 0.000013630 -0.000010558 0.000014251 0.000004273 -0.000003773 -0.000018394 0.000008006 -0.000018618 0.000004286 -0.000014594 0.000001445 0.000000313 -0.000002593 0.000002383 0.000000962 -0.000016660 0.000009092 -0.000004171 0.000006520 -0.000011455 -0.000011500 -0.000004190 0.000006389 -0.000012347 -0.000001458 0.000007596 -0.000000041 -0.000013599 0.000000478 -0.000000295 0.000002167 0.000007725 -0.000005032 -0.000001615 -0.000006752 -0.000003071 -0.000002745 -0.000004536 -0.000009576 0.000007236 0.000009370 -0.000002375 -0.000000907 -0.000009815 -0.000006561 0.000004650 -0.000003258 0.000008159 0.000001034 -0.000002148 0.000005910 0.000004051 -0.000005382 -0.000006531 0.000001984 0.000004713 -0.000016042 -0.000003187 -0.000008460 -0.000001448 -0.000012096 -0.000011844 -0.000018921 -0.000002239 -0.000006281 -0.000003768 0.000000534 0.000001202 -0.000007952 0.000001273 0.000002451 -0.000000237 -0.000006803 0.000002631 0.000009449 -0.000000733 0.000000742 0.000007474 -0.000004643 0.000001759 0.000011152 -0.000032047 0.000007007 -0.000059990 186.14519999999993 AuxInfo=1/0/N:14,15,10,11,7,8,9,6,12,4,5,3,13,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:44ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s12;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000242464 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C13H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,10,11,7,8,9,6,12,4,5,3,13,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:44ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s12;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16028.inp" -scrdir="/scratch/" chk=000242464-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 000242464 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 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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| 0.000082 0.000019 0.036891 0.009513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.405810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.4777988683 208 476 208 61 61 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 44 44 44 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 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,10,11,7,8,9,6,12,4,5,3,13,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:44ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s12;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.510396 0.000000 6.343493 1.486281 0.000000 7.986594 1.486594 2.476868 0.000000 8.712572 1.486480 2.481512 2.480473 0.000000 4.986575 2.523867 1.543730 3.213519 3.791659 0.000000 8.904632 2.530120 3.800426 1.543667 3.205584 4.284178 0.000000 8.859681 2.526114 3.192510 3.804880 1.543431 4.245070 4.295064 0.000000 3.820368 3.898520 2.572631 4.567555 5.005149 1.545471 5.759598 5.351659 0.000000 9.688782 3.901856 5.006238 2.571225 4.561869 5.396389 1.545871 5.772684 6.762194 0.000000 10.254882 3.901215 4.558153 5.013953 2.573716 5.730218 5.395744 1.546258 6.731278 6.767031 0.000000 2.416906 5.094356 3.950742 5.631552 6.310988 2.570566 6.612433 6.553058 1.545406 7.516397 7.987912 0.000000 1.474557 6.422718 5.134005 6.979773 7.547296 3.938492 8.059814 7.746073 2.561517 8.917231 9.094460 1.530567 0.000000 10.763913 5.102861 6.323032 3.950801 5.620524 6.612452 2.573019 6.630109 8.037401 1.544069 7.514378 8.662244 10.113104 0.000000 10.686059 5.098248 5.600636 6.331274 3.951734 6.559526 6.629734 2.572390 7.443134 8.061885 1.544010 8.568208 9.601899 8.693014 0.000000 6.524609 2.164991 1.120988 2.647615 2.991966 2.189063 4.160607 3.969360 2.776212 5.119908 5.160645 4.231411 5.231067 6.567071 6.322694 0.000000 6.531531 2.112972 1.106499 3.390326 2.515727 2.163549 4.626470 2.765943 2.809884 5.934739 4.005626 4.232720 5.258324 7.194056 4.889584 1.781766 0.000000 8.676918 2.164786 2.970389 1.121394 2.664601 3.977008 2.188096 4.177825 5.151566 2.769243 5.148079 6.342708 7.578599 4.222514 6.593453 2.763904 3.781479 0.000000 7.202881 2.110951 2.514533 1.106750 3.395731 2.796420 2.162599 4.622220 4.023027 2.809758 5.938740 4.937038 6.263055 4.235371 7.190796 2.531936 3.593251 1.782157 0.000000 8.962960 2.166692 2.674847 2.967381 1.121475 4.181692 3.954311 2.188192 5.157079 5.125716 2.776214 6.596512 7.688366 6.306618 4.222115 2.808757 2.560644 2.763516 3.792837 0.000000 9.591587 2.110479 3.398280 2.525520 1.106496 4.613688 2.777633 2.163436 5.934124 4.016529 2.810999 7.177586 8.478043 4.912766 4.242567 3.817077 3.595340 2.577186 3.604151 1.782212 0.000000 5.098016 2.762246 2.185410 2.920395 4.211382 1.108682 3.846327 4.895235 2.178606 4.734399 6.402018 2.800374 4.226986 5.936523 7.333316 2.577002 3.085859 3.745770 2.196364 4.664903 4.837186 0.000000 5.105519 2.753388 2.163208 3.647542 3.894556 1.107126 4.419217 3.993529 2.189559 5.672705 5.509955 2.808302 4.235847 6.706645 6.140238 3.092770 2.478305 4.561435 3.408968 4.496705 4.685945 1.773535 0.000000 8.422156 2.766245 3.922337 2.165461 3.638811 4.049068 1.107373 4.426359 5.560808 2.189753 5.662596 6.207999 7.711669 2.815769 6.714728 4.492864 4.728332 3.093762 2.477315 4.547562 3.375370 3.563752 3.960683 0.000000 9.714501 2.770873 4.219474 2.187053 2.909546 4.926242 1.108983 3.867672 6.425579 2.177475 4.736415 7.372691 8.818904 2.797148 5.967506 4.649335 4.848185 2.579727 3.086473 3.710434 2.166562 4.682650 4.946187 1.774013 0.000000 8.097947 2.769203 2.893058 4.220508 2.186332 3.810988 4.944879 1.109002 4.682919 6.440579 2.176605 5.877719 6.958323 7.400955 2.786600 3.718949 2.154975 4.649381 4.840989 2.575781 3.086765 4.656363 3.528516 4.974231 4.711335 0.000000 8.876839 2.755724 3.613226 3.927926 2.164502 4.353761 4.074035 1.107368 5.595412 5.592083 2.190528 6.607162 7.900425 6.252450 2.823299 4.543497 3.363107 4.517995 4.714249 3.093537 2.480828 4.894478 3.870087 3.971915 3.614367 1.773919 0.000000 4.136544 4.184660 2.792062 5.121426 5.024932 2.180480 6.349563 5.125279 1.110893 7.484135 6.380764 2.184329 2.796407 8.756501 6.943915 3.067673 2.573006 5.645448 4.770297 5.085005 6.054519 3.094430 2.546922 6.182462 6.870774 4.283194 5.467997 0.000000 4.137474 4.186216 2.810285 4.624648 5.271245 2.182378 5.955618 5.853535 1.110794 6.790001 7.164170 2.184901 2.798969 8.170057 8.018154 2.550148 3.167006 5.003428 3.987430 5.233463 6.167210 2.531841 3.102872 5.926131 6.674617 5.252376 6.231655 1.777948 0.000000 9.079362 4.190981 5.032445 2.795473 5.122543 5.179956 2.180729 6.359425 6.422200 1.109611 7.490428 7.035436 8.387239 2.180684 8.773820 5.052618 6.062421 3.066359 2.578342 5.635937 4.771355 4.347127 5.556268 2.544058 3.093270 6.882831 6.199420 7.263802 6.375905 0.000000 10.278417 4.181609 5.252957 2.802739 4.620047 5.878676 2.181838 5.971294 7.170477 1.109625 6.804816 8.070010 9.402739 2.181557 8.203735 5.177242 6.140880 2.536011 3.159877 4.970446 3.998146 5.293253 6.285324 3.102092 2.534072 6.681104 5.966148 7.843014 7.063165 1.775065 0.000000 11.035842 4.195823 5.127588 5.051199 2.807002 6.325967 5.176130 2.181397 7.465140 6.431007 1.109477 8.712104 9.900169 7.024566 2.181339 5.682750 4.766825 5.106972 6.077099 3.089130 2.589349 6.853652 6.123712 5.528962 4.342064 3.092833 2.539097 7.233616 7.858287 7.274797 6.408964 0.000000 10.410128 4.180021 4.625740 5.250419 2.797855 5.948310 5.858607 2.181926 6.792682 7.149399 1.109715 8.160432 9.154748 8.036189 2.181424 5.018676 3.991217 5.186032 6.144866 2.535090 3.147087 6.664503 5.903922 6.266217 5.264928 2.539332 3.102440 6.375075 7.085867 7.832833 7.043561 1.775090 0.000000 2.623321 5.228711 4.243769 5.908539 6.389477 2.810019 6.721394 6.407247 2.187085 7.738060 7.845009 1.107147 2.155833 8.756171 8.263080 4.772858 4.411171 6.742315 5.325602 6.814919 7.242308 3.137686 2.593085 6.171537 7.406908 5.709754 6.314538 2.543426 3.102961 7.336840 8.391345 8.582055 8.140427 0.000000 2.621454 5.232997 4.257939 5.486875 6.587654 2.814188 6.354508 7.006037 2.187306 7.072803 8.496794 1.107386 2.155492 8.173907 9.186513 4.459382 4.783615 6.217511 4.640788 6.928527 7.339839 2.588199 3.144026 5.919047 7.229191 6.470727 6.989340 3.102816 2.542423 6.462812 7.671001 9.117479 8.710230 1.778151 0.000000 2.139098 6.622905 5.271977 7.377293 7.584341 4.247119 8.511302 7.611733 2.813348 9.496630 8.859352 2.178526 1.112620 10.711287 9.237711 5.419759 5.160165 7.948752 6.789529 7.667184 8.586360 4.781223 4.443870 8.187398 9.168740 6.715365 7.827472 2.588953 3.151040 9.067111 9.948203 9.748394 8.873134 2.511006 3.084124 0.000000 2.138582 6.625182 5.282233 7.038219 7.753048 4.249023 8.219708 8.127962 2.812424 8.954349 9.447990 2.178688 1.112670 10.233414 10.082246 5.140317 5.484941 7.501081 6.258148 7.768213 8.668676 4.434369 4.790379 7.995510 9.022827 7.380906 8.387903 3.146054 2.590717 8.364836 9.338917 10.228138 9.404312 3.084434 2.511460 1.803270 0.000000 11.474339 5.266345 6.621113 4.278625 5.497373 7.082270 2.841254 6.404245 8.562430 2.198117 7.096068 9.289310 10.760640 1.106524 8.240110 6.920813 7.377997 4.467427 4.804235 6.193299 4.634554 6.543248 7.104345 3.178871 2.612260 7.289750 6.007347 9.178703 8.740313 3.107474 2.546379 6.472904 7.652351 9.328389 8.901573 11.275731 10.919545 0.000000 11.409919 6.038877 7.185476 4.769953 6.578016 7.447728 3.537686 7.666287 8.806594 2.204841 8.520289 9.388045 10.797528 1.105658 9.738869 7.315024 8.104905 4.898196 4.932083 7.175625 5.859942 6.688869 7.622858 3.831624 3.815357 8.431544 7.334834 9.585089 8.848490 2.526925 2.531045 7.999996 8.986189 9.549224 8.813715 11.459398 10.844774 1.787455 0.000000 10.403603 5.268211 6.441451 4.269771 5.922468 6.505432 2.835370 6.762677 7.938057 2.197421 7.752877 8.396403 9.876303 1.106269 8.803660 6.823572 7.306800 4.787476 4.438078 6.737094 5.314036 5.795723 6.458334 2.626849 3.154796 7.469178 6.232752 8.680958 8.188000 2.547937 3.107620 7.329363 8.382409 8.381614 7.874367 10.497358 10.090813 1.785212 1.787622 0.000000 10.098510 5.255998 5.467524 6.619029 4.271913 6.324273 7.099331 2.839209 7.011368 8.581233 2.197356 8.099722 9.011283 9.323277 1.106461 6.194468 4.603302 6.925387 7.364422 4.453946 4.804076 7.212836 5.890251 7.123909 6.574888 2.599360 3.189468 6.379739 7.619676 9.190221 8.757762 3.107373 2.545084 7.774182 8.822013 8.545259 9.520177 8.972343 10.379534 9.389892 0.000000 11.728147 6.036014 6.563768 7.195196 4.771956 7.602510 7.458475 3.537247 8.457140 8.825816 2.204639 9.621198 10.615726 9.406602 1.105629 7.201803 5.838894 7.346277 8.106163 4.900912 4.938939 8.372206 7.226432 7.621672 6.708799 3.806856 3.837349 7.923597 8.980908 9.600106 8.880653 2.527667 2.530847 9.338223 10.252765 10.213888 11.066376 8.862953 10.423860 9.580607 1.787568 0.000000 10.738787 5.264459 5.895906 6.457802 4.275448 6.676634 6.540770 2.834823 7.662232 7.986320 2.197496 8.651505 9.765193 8.459048 1.106232 6.743087 5.288984 6.863897 7.303562 4.791765 4.455207 7.383025 6.104733 6.476422 5.855115 3.140021 2.635149 7.236441 8.341561 8.713339 8.251284 2.549025 3.107631 8.230538 9.219798 9.449342 10.333208 7.982317 9.531128 8.453971 1.785326 1.787792 0.000000 0.990298 8.366430 7.133741 8.859636 9.527083 5.848618 9.832585 9.656824 4.569267 10.603397 11.009013 3.289890 2.031668 11.708605 11.406225 7.242644 7.257742 9.498430 8.072083 9.710003 10.438182 6.002519 6.007105 9.382397 10.639652 8.846203 9.725084 4.763694 4.769585 9.977775 11.156634 11.828797 11.108532 3.534794 3.539007 2.408047 2.416140 12.425194 12.337448 11.368487 10.761685 12.425348 11.500754 0.000000 C13H29NO 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 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,10,11,7,8,9,6,12,4,5,3,13,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:44ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s12;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4271180 0.2077442 0.1472385 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= 11026 NPrTT= 53703 LenC2= 9483 LenP2D= 29333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.01D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 198 198 198 198 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -641.422384766231 -641.545965947337 -0.123581181106 -641.832430319650 -0.286464372313 -641.836094885030 -0.003664565380 -641.841948655225 -0.005853770195 -641.841985554676 -0.000036899451 -641.841990418761 -0.000004864085 -641.842216096580 -0.000225677820 -641.842216324902 -0.000000228322 -641.842216343481 -0.000000018579 -641.842216403700 -0.000000060219 -641.842216404210 -0.000000000510 -641.842216404226 -0.000000000016 -641.842216404236 -0.000000000010 -641.842216404 14 6.383110868156e+02 -3.500547924711e+03 1.215916822623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953558. IVT= 151282 IEndB= 151282 NGot= 939524096 MDV= 703135099 LenX= 703135099 LenY= 703091394 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= 21736 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240814931. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 1.29D+02 1.50D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 1.18D+01 4.95D-01. 132 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 2.86D-02 1.67D-02. 129 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 3.75D-06 2.02D-04. 45 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 1.10D-10 1.39D-06. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 5.48D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 573 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.770 -0.750 161.324 -1.281 1.108 129.237 237.858 0.417 229.161 0.761 2.855 219.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2535.200S 2018-01-17T09:01:24.000+01:00 -18.75152 -13.97530 -9.93745 -9.90838 -9.90750 -9.90742 -9.88978 -9.88676 -9.88626 -9.88441 -9.88193 -9.88016 -9.87976 -9.87752 -9.87695 -0.91575 -0.82429 -0.71943 -0.71134 -0.70185 -0.66766 -0.64847 -0.62472 -0.58956 -0.56212 -0.53968 -0.51614 -0.51241 -0.50988 -0.49522 -0.44561 -0.42884 -0.42230 -0.41660 -0.40529 -0.39470 -0.38705 -0.37867 -0.36555 -0.36331 -0.35115 -0.34920 -0.34027 -0.33207 -0.32519 -0.32307 -0.31140 -0.29981 -0.29530 -0.29070 -0.28792 -0.28431 -0.28334 -0.27667 -0.27612 -0.27484 -0.26843 -0.26519 -0.26286 -0.21073 -0.14934 0.04154 0.08151 0.08428 0.08597 0.09364 0.09683 0.10247 0.10420 0.11198 0.11788 0.11900 0.13073 0.13547 0.14790 0.15007 0.15690 0.15877 0.15920 0.16326 0.16639 0.16934 0.17473 0.17654 0.18195 0.18328 0.18477 0.18888 0.19124 0.19286 0.19846 0.20704 0.20960 0.21300 0.21694 0.22177 0.23218 0.23914 0.24226 0.24635 0.25105 0.25628 0.25847 0.26104 0.27744 0.27985 0.28128 0.28533 0.29121 0.30236 0.30899 0.31405 0.31817 0.32322 0.33026 0.33675 0.34508 0.34645 0.35016 0.36335 0.37509 0.38563 0.39554 0.40540 0.41604 0.42709 0.43418 0.44614 0.45148 0.46294 0.46980 0.47554 0.48754 0.49929 0.50309 0.51382 0.51685 0.52822 0.56468 0.58129 0.60845 0.60922 0.66069 0.68472 0.71834 0.77561 0.84318 0.84926 0.85447 0.85904 0.87398 0.88697 0.89932 0.92474 0.93629 0.94286 0.96780 0.97401 0.97996 0.98528 1.00271 1.00366 1.01040 1.02345 1.03012 1.03960 1.04608 1.07383 1.08166 1.08766 1.09354 1.10141 1.10859 1.11176 1.13315 1.13835 1.14303 1.16733 1.18639 1.18751 1.19691 1.20706 1.22674 1.23638 1.24068 1.27691 1.32353 1.35847 1.42620 1.49464 1.51495 1.60657 1.66025 22.47947 22.50909 22.52653 22.56673 22.59661 22.61406 22.62656 22.65382 22.65685 22.66699 22.67315 22.68964 22.69541 31.57816 41.48899 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 43 44 O 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 H H H H H H H H H H -0.452283 -0.103975 -0.370579 -0.357523 -0.359113 -0.378241 -0.358736 -0.357437 -0.360258 -0.339869 -0.340820 -0.366863 -0.341997 -0.695316 -0.694944 0.182286 0.200167 0.178026 0.199484 0.177558 0.199462 0.192086 0.214391 0.208556 0.184976 0.183826 0.209096 0.183697 0.184449 0.191231 0.190440 0.191800 0.189883 0.216629 0.213831 0.187072 0.186974 0.209096 0.214352 0.212683 0.208865 0.214364 0.212588 0.340087 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 O N C C C C C C C C C C C C C -0.112196 -0.103975 0.011875 0.019988 0.017906 0.028236 0.034796 0.035484 0.007888 0.041802 0.040863 0.063596 0.032049 -0.059185 -0.059126 0.00000 -5.30066175e-02 3.85506153e-01 8.79744115e-01 1.76769526e+02 -7.49658038e-01 1.61324144e+02 -1.28090370e+00 1.10816687e+00 1.29236936e+02 -4.9414 -3.5655 -0.0007 -0.0006 0.0000 10.3577 24.9363 32.4089 40.3837 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7396 32.2254 40.2340 48.2371 51.7162 67.1015 75.3884 87.0483 104.1221 117.8847 120.8207 132.1471 154.4634 173.4835 207.4544 218.9715 233.3180 240.7989 272.2361 272.9274 290.3033 313.6900 366.5186 408.2987 446.1209 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