Gaussian 09 GINC-KIMIK2035 CBGUSER 000245524 EM64L-G09RevD.01 1-Feb-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 190.13719999999995 0 1 AuxInfo=1/0/N:15,13,10,9,8,6,5,7,11,12,14,3,4,2,1/E:(9,10)(12,13)/CRV:11.3,15.1/rA:38O1NNNCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s8;s9;s2s3;s2s4;s10;s1s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26924.inp" -scrdir="/scratch/" chk=000245524.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 000245524 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 15 14 7 11 12 11 14 34 12 14 35 6 7 16 17 8 18 19 20 21 9 22 23 10 24 25 13 26 27 28 29 30 31 15 32 33 36 37 38 1.222 1.4973 1.502 1.5026 1.4869 1.4169 1.022 1.4873 1.4178 1.0223 1.5332 1.5382 1.1069 1.1099 1.5349 1.1076 1.1072 1.1114 1.1135 1.5346 1.1072 1.1076 1.5345 1.1072 1.1071 1.5353 1.107 1.1071 1.1162 1.1197 1.1196 1.1157 1.527 1.1077 1.1076 1.0959 1.096 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 11 14 12 12 14 6 6 6 7 7 16 5 5 5 8 8 18 2 2 2 5 5 20 6 6 6 9 9 22 8 8 8 10 10 24 9 9 9 13 13 26 2 2 2 3 3 28 2 2 2 4 4 30 10 10 10 15 15 32 1 1 3 13 13 13 36 36 37 2 2 2 3 3 3 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 15 15 15 15 15 15 11 12 12 14 34 34 14 35 35 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 13 26 27 26 27 27 3 28 29 28 29 29 4 30 31 30 31 31 15 32 33 32 33 33 3 4 4 36 37 38 37 38 38 112.149 111.8067 109.6724 120.0629 115.8825 114.818 120.113 115.7328 114.6956 110.9444 110.1476 110.3707 110.47 109.374 105.3915 111.1988 110.039 110.1498 109.6656 109.7647 105.885 109.1382 112.9018 108.4701 110.5273 109.106 106.5932 111.4141 109.9803 109.8842 109.8365 109.8296 105.7405 111.3817 109.9074 109.9369 109.818 109.8375 105.8086 111.4836 110.0053 109.9837 109.7619 109.754 105.6899 109.5381 108.4661 112.9495 110.1376 107.3647 108.3672 109.5227 113.0211 108.4813 107.281 109.999 108.5123 111.6905 109.8731 109.8842 109.689 109.696 105.8401 121.012 120.9276 117.7856 111.645 111.6344 111.188 107.3574 107.396 107.3866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 14 14 14 34 34 34 11 11 34 34 14 14 14 35 35 35 12 12 35 35 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 32 32 32 33 33 33 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 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 14 14 14 14 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 5 20 21 5 20 21 3 28 29 3 28 29 4 30 31 4 30 31 2 28 29 2 28 29 1 4 1 4 2 30 31 2 30 31 1 3 1 3 8 18 19 8 18 19 8 18 19 2 20 21 2 20 21 2 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 13 26 27 13 26 27 13 26 27 15 32 33 15 32 33 15 32 33 36 37 38 36 37 38 36 37 38 -76.4392 46.8957 164.7974 159.8955 -76.7696 41.132 176.4561 56.2146 -63.9288 -58.6919 -178.9334 60.9232 -176.5219 63.9331 -56.4488 58.4285 -61.1166 178.5015 19.3762 138.5925 -103.6121 -125.6974 -6.4811 111.3143 -165.8568 20.1096 -20.4333 165.5331 -18.8956 104.1184 -138.0365 125.7597 -111.2263 6.6188 165.5928 -20.3683 20.5934 -165.3677 -179.7562 58.5297 -57.8409 -57.1207 -178.8348 64.7946 58.8431 -62.871 -179.2416 -174.8642 60.4006 -56.4981 62.6873 -62.0479 -178.9466 -52.8801 -177.6153 65.486 -179.9193 58.0459 -57.9595 -57.988 179.9772 63.9718 57.9418 -64.0929 179.9016 179.9952 58.0558 -58.0204 -57.887 -179.8263 64.0974 58.0038 -63.9356 179.9881 179.9971 57.9929 -58.0236 -58.0118 179.984 63.9675 57.9552 -64.049 179.9345 179.9931 58.0334 -58.0306 -57.8622 -179.8219 64.1141 57.8811 -64.0786 179.8574 60.0989 -60.0786 -179.9803 -177.8354 61.987 -57.9147 -61.9856 177.8369 57.9351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 7620 LenP2D= 24356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.43D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00299 0.00301 0.00307 0.00310 0.00312 0.00380 0.00398 0.00493 0.00576 0.00873 0.00963 0.01205 0.02230 0.03405 0.03418 0.03434 0.03437 0.03476 0.03556 0.04075 0.04291 0.04324 0.04770 0.04771 0.04779 0.04787 0.04802 0.04862 0.05389 0.05482 0.05541 0.05563 0.06670 0.06786 0.08190 0.08392 0.08410 0.08411 0.08415 0.08449 0.09314 0.09372 0.09524 0.09714 0.11863 0.12107 0.12253 0.12257 0.12268 0.12270 0.12294 0.12901 0.15546 0.15903 0.15979 0.15996 0.16017 0.16108 0.18099 0.19841 0.21851 0.21892 0.21906 0.21908 0.21930 0.22740 0.24161 0.24997 0.25046 0.28842 0.28948 0.28996 0.29008 0.29120 0.29614 0.29939 0.30817 0.31155 0.31530 0.31659 0.31979 0.32121 0.32190 0.32370 0.32417 0.32644 0.32848 0.32855 0.32856 0.32867 0.32898 0.32900 0.32906 0.32912 0.32916 0.32924 0.33125 0.33963 0.34132 0.34137 0.34579 0.34836 0.40126 0.42139 0.43987 0.44361 0.83740 RFO step: Lambda=-3.00387085D-07. 1 2 3 0.00144544 0.00000187 0.00000000 0.00001174 0.00001165 0.00001165 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 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 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 2.39914 2.80806 2.80302 2.80410 2.77271 2.63548 1.92444 2.77029 2.63337 1.92416 2.92168 2.91391 2.09503 2.09234 2.91981 2.09779 2.09847 2.12066 2.09317 2.92069 2.09796 2.09737 2.91996 2.09827 2.09825 2.92162 2.09821 2.09802 2.08471 2.12469 2.12341 2.08811 2.91742 2.09635 2.09629 2.09109 2.09094 2.08931 1.96864 1.94061 1.90190 2.17176 2.09543 2.00980 2.16135 2.10203 2.01621 1.95260 1.89693 1.91964 1.93265 1.89243 1.86776 1.97527 1.90584 1.91357 1.90406 1.90573 1.85553 1.97991 1.94887 1.86658 1.90819 1.89206 1.86330 1.97388 1.90969 1.90703 1.90750 1.90717 1.85478 1.97974 1.90550 1.90773 1.90578 1.90707 1.85380 1.97625 1.90987 1.90838 1.90602 1.90553 1.85379 1.91422 1.90291 1.92976 1.90380 1.93108 1.88142 1.91508 1.93654 1.89372 1.92745 1.90962 1.88066 1.97271 1.90386 1.90521 1.91181 1.91237 1.85409 2.14170 2.14390 1.99756 1.93765 1.93704 1.94684 1.87758 1.88087 1.88102 -1.17573 0.98997 3.02237 2.96491 -1.15257 0.87983 3.13816 1.05465 -1.01082 -0.98099 -3.06451 1.15320 -3.09734 1.05113 -1.01177 1.00532 -1.12939 3.09089 0.46473 2.54770 -1.66868 -2.55155 -0.46857 1.59823 -3.08384 0.05024 -0.06204 3.07203 -0.51102 1.62909 -2.58683 2.53540 -1.60768 0.45959 3.10846 -0.02560 0.05779 -3.07627 -3.12214 1.03655 -0.98991 -0.98268 -3.10718 1.14954 1.05679 -1.06770 -3.09417 -2.97288 1.12265 -0.90241 1.19134 -0.99632 -3.02138 -0.85285 -3.04051 1.21761 -3.11848 1.03397 -0.99008 -0.99299 -3.12372 1.13541 1.02811 -1.10263 -3.12668 3.13394 1.00446 -1.01647 -1.01728 3.13642 1.11548 1.00562 -1.12386 3.13839 -3.13157 1.02103 -1.00270 -1.00225 -3.13283 1.12662 1.01848 -1.11211 -3.13584 3.13589 1.00464 -1.01435 -1.01456 3.13737 1.11838 1.00543 -1.12583 3.13838 1.04414 -1.04321 -3.14101 -3.11225 1.08360 -1.01421 -1.08479 3.11105 1.01324 0.00014 -0.00007 -0.00003 -0.00004 -0.00010 -0.00004 -0.00002 -0.00012 -0.00006 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00007 0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00007 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00004 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00001 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-0.00042 0.00019 0.00013 0.00020 0.00022 0.00017 0.00023 0.00019 0.00013 0.00020 0.00137 0.00141 0.00143 0.00143 0.00148 0.00149 0.00137 0.00141 0.00143 -0.00010 -0.00012 -0.00019 -0.00026 0.00002 0.00007 -0.00001 -0.00036 -0.00010 -0.00007 0.00002 0.00003 -0.00003 -0.00009 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00005 0.00007 -0.00002 -0.00001 0.00006 0.00003 -0.00001 0.00002 0.00003 0.00002 -0.00006 0.00035 0.00032 0.00043 -0.00055 -0.00028 -0.00061 0.00016 0.00022 0.00006 -0.00002 0.00012 -0.00007 -0.00039 0.00032 0.00003 0.00012 -0.00009 -0.00003 -0.00001 -0.00002 -0.00008 -0.00030 0.00010 0.00004 0.00015 0.00011 -0.00002 -0.00009 0.00005 -0.00002 0.00008 -0.00001 0.00008 0.00005 -0.00008 -0.00001 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00025 0.00046 -0.00011 -0.00025 -0.00024 -0.00011 -0.00005 -0.00009 0.00072 -0.00030 -0.00025 -0.00001 0.00011 0.00000 -0.00004 -0.00003 -0.00003 -0.00001 -0.00009 0.00001 0.00008 0.00010 -0.00011 -0.00005 -0.00003 0.00003 0.00006 0.00025 0.00001 0.00004 -0.00040 -0.00064 -0.00061 0.00156 0.00144 0.00136 0.00222 0.00210 0.00201 0.00162 0.00210 0.00173 0.00122 0.00170 0.00132 -0.00483 -0.00427 -0.00470 -0.00089 -0.00033 -0.00076 0.00419 0.00374 0.00041 -0.00004 -0.00218 -0.00253 -0.00288 -0.00513 -0.00548 -0.00583 -0.00045 0.00001 0.00238 0.00283 0.00141 0.00133 0.00134 0.00134 0.00127 0.00128 0.00178 0.00170 0.00172 -0.00016 0.00026 0.00002 -0.00012 0.00030 0.00006 -0.00024 0.00018 -0.00006 -0.00040 -0.00030 -0.00027 -0.00025 -0.00015 -0.00012 -0.00030 -0.00019 -0.00017 -0.00020 -0.00029 -0.00023 -0.00035 -0.00043 -0.00038 -0.00032 -0.00040 -0.00035 -0.00054 -0.00058 -0.00054 -0.00043 -0.00047 -0.00042 -0.00048 -0.00051 -0.00047 0.00017 0.00014 0.00018 0.00019 0.00016 0.00020 0.00019 0.00016 0.00020 0.00162 0.00166 0.00169 0.00167 0.00171 0.00174 0.00163 0.00166 0.00169 2.39905 2.80793 2.80284 2.80384 2.77273 2.63555 1.92443 2.76994 2.63327 1.92409 2.92170 2.91394 2.09500 2.09226 2.91984 2.09782 2.09847 2.12065 2.09316 2.92068 2.09797 2.09738 2.92000 2.09830 2.09824 2.92160 2.09824 2.09803 2.08477 2.12476 2.12338 2.08810 2.91748 2.09638 2.09629 2.09111 2.09097 2.08933 1.96858 1.94096 1.90222 2.17219 2.09489 2.00952 2.16074 2.10219 2.01643 1.95266 1.89691 1.91976 1.93258 1.89204 1.86807 1.97530 1.90596 1.91347 1.90404 1.90571 1.85551 1.97983 1.94857 1.86668 1.90823 1.89221 1.86342 1.97386 1.90960 1.90709 1.90748 1.90725 1.85478 1.97982 1.90555 1.90765 1.90578 1.90705 1.85377 1.97627 1.90985 1.90834 1.90604 1.90554 1.85378 1.91447 1.90337 1.92965 1.90355 1.93084 1.88131 1.91503 1.93645 1.89445 1.92715 1.90937 1.88065 1.97282 1.90386 1.90516 1.91177 1.91234 1.85408 2.14161 2.14391 1.99764 1.93774 1.93694 1.94679 1.87756 1.88090 1.88108 -1.17548 0.98998 3.02241 2.96451 -1.15321 0.87922 3.13973 1.05609 -1.00947 -0.97877 -3.06241 1.15522 -3.09572 1.05323 -1.01005 1.00654 -1.12769 3.09221 0.45990 2.54344 -1.67338 -2.55243 -0.46890 1.59747 -3.07964 0.05398 -0.06163 3.07199 -0.51320 1.62656 -2.58970 2.53026 -1.61316 0.45376 3.10802 -0.02559 0.06017 -3.07344 -3.12074 1.03788 -0.98857 -0.98134 -3.10591 1.15082 1.05857 -1.06600 -3.09245 -2.97303 1.12292 -0.90239 1.19122 -0.99602 -3.02133 -0.85309 -3.04032 1.21755 -3.11888 1.03367 -0.99036 -0.99323 -3.12386 1.13529 1.02781 -1.10282 -3.12685 3.13374 1.00417 -1.01671 -1.01763 3.13599 1.11511 1.00531 -1.12426 3.13805 -3.13211 1.02045 -1.00324 -1.00268 -3.13330 1.12620 1.01800 -1.11262 -3.13631 3.13607 1.00478 -1.01417 -1.01437 3.13753 1.11858 1.00562 -1.12567 3.13857 1.04576 -1.04154 -3.13932 -3.11057 1.08531 -1.01247 -1.08317 3.11271 1.01493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000023 0.007327 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.115315e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 15 14 7 11 12 11 14 34 12 14 35 6 7 16 17 8 18 19 20 21 9 22 23 10 24 25 13 26 27 28 29 30 31 15 32 33 36 37 38 1.2696 1.486 1.4833 1.4839 1.4673 1.3946 1.0184 1.466 1.3935 1.0182 1.5461 1.542 1.1086 1.1072 1.5451 1.1101 1.1105 1.1222 1.1077 1.5456 1.1102 1.1099 1.5452 1.1104 1.1103 1.5461 1.1103 1.1102 1.1032 1.1243 1.1237 1.105 1.5438 1.1093 1.1093 1.1066 1.1065 1.1056 -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 = 0.0|-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|-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 7 7 11 11 11 14 12 12 14 6 6 6 7 7 16 5 5 5 8 8 18 2 2 2 5 5 20 6 6 6 9 9 22 8 8 8 10 10 24 9 9 9 13 13 26 2 2 2 3 3 28 2 2 2 4 4 30 10 10 10 15 15 32 1 1 3 13 13 13 36 36 37 2 2 2 3 3 3 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 15 15 15 15 15 15 11 12 12 14 34 34 14 35 35 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 13 26 27 26 27 27 3 28 29 28 29 29 4 30 31 30 31 31 15 32 33 32 33 33 3 4 4 36 37 38 37 38 38 112.7946 111.1888 108.9707 124.4326 120.0595 115.153 123.8364 120.4373 115.5203 111.8759 108.686 109.9874 110.7329 108.428 107.0145 113.1745 109.1967 109.6393 109.0947 109.19 106.3141 113.4404 111.6621 106.9473 109.3314 108.4071 106.7593 113.095 109.4171 109.2649 109.2914 109.2728 106.2711 113.4306 109.177 109.305 109.1933 109.2669 106.2149 113.2305 109.4274 109.342 109.2068 109.1788 106.2146 109.6768 109.0289 110.567 109.0795 110.6427 107.7976 109.7257 110.9557 108.5024 110.435 109.4133 107.754 113.0279 109.0834 109.1604 109.5384 109.5707 106.2318 122.7105 122.8365 114.4515 111.0189 110.9843 111.5457 107.5776 107.7659 107.7744 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 14 14 14 34 34 34 11 11 34 34 14 14 14 35 35 35 12 12 35 35 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 32 32 32 33 33 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 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 14 14 14 14 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 5 20 21 5 20 21 3 28 29 3 28 29 4 30 31 4 30 31 2 28 29 2 28 29 1 4 1 4 2 30 31 2 30 31 1 3 1 3 8 18 19 8 18 19 8 18 19 2 20 21 2 20 21 2 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 13 26 27 13 26 27 13 26 27 15 32 33 15 32 33 15 32 33 36 37 38 36 37 38 36 37 -67.3645 56.7213 173.169 169.8768 -66.0374 50.4103 179.8034 60.4267 -57.916 -56.2069 -175.5836 66.0737 -177.4646 60.2254 -57.9704 57.6007 -64.7093 177.0949 26.627 145.9726 -95.6085 -146.1929 -26.8473 91.5716 -176.6908 2.8783 -3.5546 176.0144 -29.2795 93.3397 -148.2142 145.2675 -92.1133 26.3328 178.1019 -1.4666 3.311 -176.2574 -178.8855 59.3898 -56.7179 -56.3037 -178.0283 65.8639 60.5497 -61.175 -177.2827 -170.3332 64.3233 -51.7044 68.2587 -57.0848 -173.1124 -48.8649 -174.2083 69.764 -178.6758 59.2423 -56.7277 -56.8939 -178.9758 65.0542 58.9061 -63.1758 -179.1458 179.5617 57.5513 -58.2397 -58.2861 179.7035 63.9126 57.618 -64.3924 179.8166 -179.4258 58.5008 -57.4505 -57.4245 -179.4979 64.5508 58.3543 -63.719 -179.6703 179.6735 57.5614 -58.1177 -58.1301 179.7579 64.0787 57.607 -64.5051 179.8158 59.8247 -59.7713 -179.9669 -178.3185 62.0855 -58.1101 -62.1541 178.2499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 190.13719999999995 AuxInfo=1/0/N:15,13,10,9,8,6,5,7,11,12,14,3,4,2,1/E:(9,10)(12,13)/CRV:11.3,15.1/rA:38O1NNNCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s8;s9;s2s3;s2s4;s10;s1s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.899878 0.000000 2.298900 2.441436 0.000000 2.298743 2.442006 2.427090 0.000000 6.068915 2.473467 4.374307 4.880449 0.000000 7.571950 3.837691 5.855588 6.216873 1.533239 0.000000 5.397069 1.497324 3.786696 3.784182 1.538154 2.530373 0.000000 8.456664 5.003479 6.747501 7.388861 2.531506 1.534853 3.896420 0.000000 9.923540 6.332138 8.193771 8.711710 3.897367 2.535910 5.066280 1.534633 0.000000 10.911892 7.538057 9.208388 9.912365 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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0.51192 0.27930 0.51295 0.26094 0.51501 0.28807 0.51506 0.28831 0.49319 0.18824 0.49307 0.18809 0.51511 0.27163 0.51507 0.27130 0.51563 0.26555 -4.8840 -2.2108 -1.7412 5.6367 -132.9644 -87.8638 -94.6860 -12.4944 -6.5445 -5.5405 -27.7930 17.3076 10.4854 -12.4944 -6.5445 -5.5405 -174.0673 6.6481 -1.3072 40.2931 -81.4579 -36.0623 15.1275 -6.8503 0.0284 -23.2560 -12485.5165 -516.4378 -291.7256 -376.3173 -201.0834 46.1836 -45.6577 -20.1324 -24.3187 -1866.3927 -1868.7002 -143.9726 -153.3291 -3.3649 -29.7740 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 0 190.13719999999995 AuxInfo=1/0/N:15,13,10,9,8,6,5,7,11,12,14,3,4,2,1/E:(9,10)(12,13)/CRV:11.3,15.1/rA:38O1NNNCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s8;s9;s2s3;s2s4;s10;s1s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.064451 0.000000 2.338901 2.412185 0.000000 2.339307 2.412335 2.344312 0.000000 6.390898 2.531542 4.401938 4.934403 0.000000 7.874378 3.887575 5.908986 6.239325 1.546086 0.000000 5.543479 1.485959 3.753489 3.738043 1.541975 2.558249 0.000000 8.897118 5.106530 6.861554 7.496195 2.580288 1.545096 3.946536 0.000000 10.340239 6.434942 8.324595 8.795468 3.962093 2.578672 5.136840 1.545565 0.000000 11.438839 7.686979 9.393554 10.067381 5.163814 3.963721 6.489760 2.583720 1.545178 0.000000 3.695534 1.483295 1.467257 2.802386 3.087498 4.542692 2.473078 5.551403 6.972999 8.097146 0.000000 3.690096 1.483865 2.787748 1.465976 3.836168 4.984816 2.450278 6.351158 7.554927 8.903754 2.415171 0.000000 12.854014 9.002802 10.821968 11.363098 6.508103 5.159759 7.717817 3.966013 2.581163 1.546055 9.488712 10.130393 0.000000 1.269571 2.827200 1.394638 1.393521 5.208809 6.668432 4.294396 7.752333 9.168174 10.317266 2.532183 2.523098 11.705871 0.000000 13.988292 10.261682 11.942016 12.635481 7.740588 6.503619 9.049065 5.160700 3.960315 2.577029 10.656202 11.462520 1.543833 12.882429 0.000000 6.392858 2.874880 4.199310 5.228743 1.108643 2.172045 2.194799 2.786041 4.237894 5.266155 2.862241 4.269352 6.679181 5.247059 7.809430 0.000000 6.210759 2.691403 4.413082 4.929651 1.107220 2.187828 2.164030 2.839185 4.267714 5.308173 3.341952 4.032265 6.705145 5.129049 7.842007 1.781404 0.000000 8.111361 4.119839 6.357267 6.305697 2.179770 1.110102 2.792370 2.177578 2.795572 4.239047 5.070440 5.014234 5.259402 6.918596 6.664770 3.088496 2.524283 0.000000 8.223745 4.210416 6.190724 6.500637 2.185767 1.110461 2.778160 2.179083 2.813035 4.255858 4.747860 5.158993 5.286406 6.976529 6.691567 2.543982 3.103279 1.777076 0.000000 5.969778 2.167604 4.099205 4.134778 2.186931 2.839190 1.122204 4.260755 5.304647 6.704094 2.741811 2.786851 7.847800 4.700700 9.219768 2.514054 3.092150 3.205549 2.599854 0.000000 5.978287 2.096315 4.505863 3.941197 2.164079 2.717388 1.107659 4.182693 5.175514 6.600478 3.398659 2.582286 7.711261 4.769517 9.101024 3.092077 2.543559 2.489311 2.999177 1.789722 0.000000 8.902405 5.286853 6.736765 7.692008 2.820972 2.181826 4.242653 1.110193 2.180609 2.816150 5.430505 6.617662 4.260248 7.780299 5.286895 2.569477 3.188423 3.095053 2.529789 4.426065 4.728070 0.000000 8.774655 5.196236 6.865860 7.509079 2.798741 2.179624 4.238851 1.109882 2.180137 2.810514 5.692564 6.489944 4.250432 7.705633 5.273471 3.088525 2.604194 2.538531 3.094601 4.797542 4.413961 1.776187 0.000000 10.504970 6.563671 8.633437 8.826886 4.238870 2.802236 5.245481 2.179247 1.110357 2.179119 7.314107 7.559961 2.804343 9.335566 4.243225 4.763416 4.436859 2.559968 3.135250 5.499829 5.047632 3.095285 2.535904 0.000000 10.616831 6.641291 8.535789 8.988990 4.258354 2.809651 5.254847 2.180897 1.110343 2.180065 7.116991 7.676349 2.812788 9.402479 4.252663 4.448280 4.806702 3.118797 2.586885 5.185975 5.331270 2.534984 3.096002 1.776033 0.000000 11.454932 7.819099 9.314523 10.225548 5.298572 4.261211 6.684390 2.819921 2.182131 1.110327 8.026167 9.106829 2.180041 10.350123 2.805602 5.165484 5.513344 4.783358 4.453417 6.820305 6.968679 2.596509 3.141751 3.096497 2.534857 0.000000 11.340332 7.743987 9.393077 10.074056 5.273723 4.249790 6.669157 2.810337 2.180950 1.110226 8.191142 9.000676 2.179603 10.278839 2.801012 5.429044 5.183544 4.434530 4.788243 7.055119 6.747607 3.136340 2.580109 2.538090 3.096301 1.775912 0.000000 4.389394 2.117598 2.104297 3.781692 2.731760 4.204934 2.721050 4.949984 6.436914 7.417458 1.103183 3.373776 8.867446 3.353168 9.939679 2.216727 2.900305 4.888214 4.514138 3.082500 3.737425 4.693139 5.029053 6.889694 6.652389 7.259922 7.466786 0.000000 4.251151 2.153148 2.140125 3.268684 3.484751 4.745830 2.734016 5.820369 7.142802 8.315445 1.124336 2.729802 9.642562 3.114634 10.849102 3.141172 4.030418 5.347434 4.686227 2.521098 3.697664 5.614697 6.158362 7.543794 7.112350 8.183883 8.552085 1.799828 0.000000 4.224658 2.158034 3.230714 2.135873 4.214570 5.214435 2.728894 6.648629 7.765078 9.166965 2.723640 1.123658 10.332112 3.087026 11.707777 4.539137 4.664366 5.312452 5.146723 2.591186 2.935688 6.848255 6.960656 7.818251 7.725353 9.323544 9.393199 3.741969 2.555492 0.000000 4.403403 2.112701 3.780094 2.108769 4.045088 4.980842 2.664998 6.391277 7.472927 8.863664 3.371772 1.104982 10.006991 3.359253 11.376197 4.718428 4.146775 4.764289 5.216982 3.128379 2.313061 6.833907 6.482485 7.316055 7.635895 9.198572 8.927508 4.205437 3.737514 1.800225 0.000000 12.975248 9.084260 11.050071 11.376068 6.669908 5.265572 7.780055 4.244568 2.803511 2.177706 9.731237 10.123134 1.109340 11.825947 2.181650 7.014399 6.803480 5.128609 5.456073 7.971060 7.615659 4.785361 4.434486 2.568706 3.131087 3.093240 2.533966 9.190724 9.932725 10.361454 9.879534 0.000000 13.079697 9.153182 10.987540 11.515363 6.694064 5.279921 7.798388 4.254694 2.809072 2.178685 9.597246 10.222941 1.109311 11.892372 2.182045 6.816546 7.061670 5.438380 5.170800 7.769830 7.817721 4.453449 4.785574 3.126435 2.583958 2.532663 3.093576 9.027352 9.622436 10.304118 10.130571 1.774591 0.000000 2.518566 3.302717 1.018371 3.251550 4.971523 6.496065 4.561303 7.281898 8.786910 9.738287 2.164907 3.804058 11.211288 2.046807 12.242155 4.596458 4.913063 7.037067 6.808597 4.901488 5.383190 7.037466 7.232382 9.178998 9.030181 9.568608 9.697422 2.385407 2.751248 4.220139 4.778639 11.510004 11.405394 0.000000 2.525600 3.301619 3.254202 1.018222 5.772822 7.009195 4.536470 8.295270 9.547542 10.842225 3.818180 2.167543 12.102596 2.049708 13.394071 6.160913 5.701754 6.953338 7.289303 4.949178 4.546471 8.568602 8.266819 9.490420 9.760565 11.064233 10.817721 4.777996 4.260100 2.753910 2.394791 12.046175 12.273025 4.071255 0.000000 14.046001 10.403901 11.924586 12.804696 7.873906 6.729283 9.231049 5.324951 4.286247 2.844927 10.646442 11.662671 2.198492 12.952937 1.106557 7.785899 8.025511 7.060909 6.857051 9.344836 9.410936 5.217272 5.499606 4.811148 4.478045 2.620818 3.163169 9.867416 10.791728 11.871608 11.679291 3.108519 2.549047 12.152716 13.616717 0.000000 13.947858 10.342447 11.982279 12.678274 7.852803 6.717366 9.214876 5.316422 4.281986 2.843944 10.767761 11.574134 2.197994 12.891217 1.106477 7.960436 7.797531 6.822973 7.075282 9.513178 9.242021 5.504822 5.194832 4.465889 4.815820 3.168994 2.614860 10.017768 11.070553 11.921041 11.460183 2.547568 3.108405 12.251358 13.410780 1.785575 0.000000 14.971877 11.177530 12.931382 13.541060 8.669191 7.356611 9.914536 6.099869 4.779508 3.540435 11.619837 12.326230 2.204424 13.846598 1.105615 8.781192 8.805900 7.438887 7.469819 10.040625 9.904469 6.276331 6.261961 4.929837 4.941279 3.821671 3.817929 10.941207 11.776404 12.535309 12.193108 2.530021 2.530154 13.264203 14.278974 1.787025 1.787056 0.000000 2.5639123 0.1199681 0.1169355 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= 184 184 184 184 184 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 7542 LenP2D= 24117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.47D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 183 183 183 183 184 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -671.153880465011 -671.151914405448 0.001966059563 -671.423730765338 -0.271816359890 -671.433001226722 -0.009270461384 -671.540238230903 -0.107237004181 -671.544895354449 -0.004657123545 -671.545255818819 -0.000360464370 -671.545272267966 -0.000016449147 -671.545160972317 0.000111295649 -671.545160254382 0.000000717935 -671.545161295748 -0.000001041366 -671.545161291382 0.000000004366 -671.545161318271 -0.000000026889 -671.545161318631 -0.000000000359 -671.545161318658 -0.000000000027 -671.545161318651 0.000000000007 -671.545161319 16 6.683095729859e+02 -3.503025195618e+03 1.193096604708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92151915e+00 -8.69781305e-01 -6.85026453e-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 8 7 7 7 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 0.045259059 0.030438507 0.036743032 0.008069838 -0.008273404 -0.010087714 -0.015543846 -0.015679198 0.005906203 -0.021583460 0.005721758 -0.002823661 0.001108620 -0.005053747 0.000279317 0.000588325 0.005448921 0.001198114 0.004940667 0.006301026 0.011341934 -0.000724389 -0.005509740 -0.002163325 0.000594246 0.005625095 0.002687767 -0.002014156 -0.005130432 -0.002273236 0.002603164 0.000087434 0.003113314 0.002604979 0.004743623 -0.000645562 -0.001041199 0.000502342 0.000310231 -0.026835557 -0.023114918 -0.031953292 -0.006236233 -0.001219749 -0.000484634 -0.001759555 -0.000169409 -0.002339360 0.001003836 -0.002996914 -0.001794787 0.000232706 -0.000569852 0.001675952 -0.000410421 0.000599878 -0.001949163 0.000549728 0.000105115 -0.003866780 0.001546000 0.004092141 -0.000552569 0.000038629 0.000749242 -0.001924232 0.000104780 -0.000985993 0.001399744 0.000046641 -0.000833690 0.001790068 0.000020045 0.000825195 -0.001889229 0.000008898 0.000985305 -0.001998367 0.000047588 -0.000896564 0.001926816 0.007020896 -0.004962642 0.000018137 -0.004530605 -0.003805969 0.001081442 -0.005279491 -0.000071414 -0.000317936 0.001690125 0.005330456 -0.004174246 0.000903137 -0.000573821 0.001043227 0.000881004 0.000423673 -0.001162110 0.006259851 -0.001559818 0.001420038 0.004316623 0.004942922 -0.001582437 0.001061459 0.005711283 -0.003634603 0.001090573 0.000889573 0.006650786 -0.006632504 -0.002116213 -0.000968877 0.045259059 0.008799030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -671.556661887799 -671.556737957144 -0.000076069345 -671.556734975805 0.000002981339 -671.556792098882 -0.000057123077 -671.556791915279 0.000000183602 -671.556792314599 -0.000000399320 -671.556792319598 -0.000000004998 -671.556792336461 -0.000000016863 -671.556792338110 -0.000000001649 -671.556792338121 -0.000000000011 -671.556792338127 -0.000000000006 -671.556792338 11 6.681207579768e+02 -3.489411266460e+03 1.186348772763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.708064 -14.011500 -14.011378 -14.008615 -10.011134 -9.969765 -9.968690 -9.933434 -9.899785 -9.897548 -9.892643 -9.889902 -9.889499 -9.887908 -9.880474 -0.943386 -0.884507 -0.820034 -0.814956 -0.734668 -0.712161 -0.677913 -0.646420 -0.637636 -0.605475 -0.578294 -0.543461 -0.521606 -0.515850 -0.512162 -0.476097 -0.460061 -0.441960 -0.437377 -0.430855 -0.414580 -0.407122 -0.399062 -0.385091 -0.375738 -0.372295 -0.355183 -0.353656 -0.341723 -0.336542 -0.330124 -0.321959 -0.316997 -0.310657 -0.294852 -0.293337 -0.281890 -0.281622 -0.274960 -0.266457 -0.204277 -0.200475 -0.194798 -0.183903 0.019832 0.053227 0.063780 0.072366 0.079071 0.083095 0.088667 0.095911 0.103064 0.106659 0.113980 0.123129 0.128078 0.131611 0.136932 0.140314 0.148066 0.151903 0.156053 0.162825 0.165896 0.173411 0.177885 0.180839 0.184826 0.186717 0.191390 0.197011 0.204932 0.211613 0.216913 0.223055 0.227704 0.234594 0.238442 0.249118 0.251928 0.262166 0.265927 0.275347 0.277641 0.290137 0.300429 0.305148 0.307237 0.310172 0.321344 0.325693 0.338612 0.342304 0.348666 0.360113 0.367811 0.369249 0.375997 0.383140 0.391561 0.410314 0.419243 0.426424 0.435187 0.447695 0.460680 0.479437 0.487788 0.492154 0.497537 0.511734 0.529002 0.535098 0.553332 0.581535 0.595747 0.617762 0.659381 0.677593 0.710665 0.746477 0.778515 0.786176 0.813411 0.819547 0.824474 0.839057 0.852038 0.858235 0.880310 0.888355 0.920049 0.939580 0.952484 0.964464 0.971408 0.976521 0.982263 1.005469 1.011501 1.025477 1.027668 1.060494 1.072104 1.081868 1.085643 1.110877 1.125238 1.137298 1.141609 1.158172 1.171500 1.178266 1.194128 1.210408 1.242721 1.253364 1.300656 1.310845 1.331543 1.407369 1.470074 1.497580 1.568868 1.668723 22.377011 22.472757 22.510958 22.551908 22.563687 22.586756 22.618075 22.645390 22.666560 22.680170 22.685778 31.459525 31.486731 31.525236 41.570408 29.118410 22.046019 22.046001 22.048515 15.960760 15.959310 15.959344 15.958412 15.957452 15.958111 15.958130 15.958147 15.958954 15.958266 15.957715 2.204093 2.004068 1.961438 2.100579 1.339800 1.374148 1.431991 1.581419 1.525343 1.616641 1.476090 1.454318 1.208336 1.471328 1.221801 1.486916 1.407441 1.165083 1.389397 0.902025 0.940365 1.233736 1.341219 1.021346 1.088999 1.241100 1.129599 1.226377 1.324815 1.347667 2.137997 1.481084 1.169785 1.269576 1.170216 1.119600 1.128588 1.094297 1.015302 1.518365 1.759148 2.123260 2.372205 1.679933 2.160415 1.307062 1.411961 1.114290 1.078788 1.076438 1.014589 1.621201 1.338987 1.180086 1.404127 1.218347 1.017607 1.147366 1.269400 1.200179 1.121766 1.438522 1.206345 1.321504 1.369692 1.300139 0.968640 1.272144 1.293399 1.290973 1.129998 1.475170 1.310073 1.507590 1.364907 1.629635 1.431733 1.411792 1.689473 1.636204 1.661366 1.594839 1.472381 1.578772 1.267743 1.904488 1.143486 1.279379 1.655531 1.581977 1.369024 1.578336 1.118525 1.843665 2.077992 1.813052 1.898161 2.006079 1.498461 2.012698 1.608714 1.675388 2.436193 2.746432 1.949944 2.204553 2.462786 2.100985 1.957964 2.067377 2.540024 2.673848 2.716806 1.662116 2.222688 2.003940 1.967838 2.164087 2.139910 2.044056 2.333287 2.343713 2.361117 2.534493 2.568836 2.713430 2.836264 2.985770 2.794411 3.036169 2.977147 2.798874 2.975526 3.028264 2.992397 2.885281 2.876765 2.792335 3.087638 2.982905 2.947645 2.620229 2.704294 2.555593 2.622430 2.577747 2.601932 2.634423 2.663179 2.596848 2.660670 2.555996 2.578988 2.579221 2.571335 2.648575 2.668666 2.758535 2.798549 3.423547 3.123304 3.062764 3.594510 3.252715 3.297521 5.140587 57.396142 57.403981 57.401526 57.414851 57.400454 57.411851 57.404466 57.392827 57.380507 57.376472 57.371327 80.073607 80.075899 80.073488 105.846270 6.681207579768D+02 PT1569.400S Thu Feb 1 09:32:12 2018 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 O N N N 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 -0.259823 -0.122422 -0.355602 -0.355588 -0.393895 -0.383405 -0.371410 -0.390434 -0.381047 -0.360032 -0.330661 -0.339419 -0.359625 0.167595 -0.709178 0.199951 0.224699 0.197127 0.195864 0.199624 0.209340 0.197289 0.201288 0.195414 0.194944 0.192165 0.193246 0.223171 0.209271 0.208780 0.226109 0.196923 0.196629 0.318564 0.318838 0.213255 0.213633 0.218820 0.00000 -9.96976 -9.96869 -9.93343 -9.89978 -9.89755 -9.89264 -9.88990 -9.88950 -9.88791 -9.88047 -0.94339 -0.88451 -0.82003 -0.81496 -0.73467 -0.71216 -0.67791 -0.64642 -0.63764 -0.60547 -0.57829 -0.54346 -0.52161 -0.51585 -0.51216 -0.47610 -0.46006 -0.44196 -0.43738 -0.43085 -0.41458 -0.40712 -0.39906 -0.38509 -0.37574 -0.37229 -0.35518 -0.35366 -0.34172 -0.33654 -0.33012 -0.32196 -0.31700 -0.31066 -0.29485 -0.29334 -0.28189 -0.28162 -0.27496 -0.26646 -0.20428 -0.20048 -0.19480 -0.18390 0.01983 0.05323 0.06378 0.07237 0.07907 0.08309 0.08867 0.09591 0.10306 0.10666 0.11398 0.12313 0.12808 0.13161 0.13693 0.14031 0.14807 0.15190 0.15605 0.16283 0.16590 0.17341 0.17788 0.18084 0.18483 0.18672 0.19139 0.19701 0.20493 0.21161 0.21691 0.22305 0.22770 0.23459 0.23844 0.24912 0.25193 0.26217 0.26593 0.27535 0.27764 0.29014 0.30043 0.30515 0.30724 0.31017 0.32134 0.32569 0.33861 0.34230 0.34867 0.36011 0.36781 0.36925 0.37600 0.38314 0.39156 0.41031 0.41924 0.42642 0.43519 0.44770 0.46068 0.47944 0.48779 0.49215 0.49754 0.51173 0.52900 0.53510 0.55333 0.58153 0.59575 0.61776 0.65938 0.67759 0.71066 0.74648 0.77852 0.78618 0.81341 0.81955 0.82447 0.83906 0.85204 0.85823 0.88031 0.88836 0.92005 0.93958 0.95248 0.96446 0.97141 0.97652 0.98226 1.00547 1.01150 1.02548 1.02767 1.06049 1.07210 1.08187 1.08564 1.11088 1.12524 1.13730 1.14161 1.15817 1.17150 1.17827 1.19413 1.21041 1.24272 1.25336 1.30066 1.31085 1.33154 1.40737 1.47007 1.49758 1.56887 1.66872 22.37701 22.47276 22.51096 22.55191 22.56369 22.58676 22.61807 22.64539 22.66656 22.68017 22.68578 31.45953 31.48673 31.52524 41.57041 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 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H 1S 2S 37 H 1S 2S 38 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13251 0.85924 0.97002 0.84997 1.04048 1.25183 1.09275 0.28176 0.43759 0.39457 1.15945 0.83078 0.83812 0.76177 0.89556 0.90963 1.19491 0.08060 0.05592 0.36125 1.15908 0.83132 0.81819 0.68507 0.98164 0.97669 1.17675 0.12717 0.20142 0.41763 1.15908 0.83132 0.81858 0.68084 1.00451 0.96054 1.17104 0.17883 0.14489 0.42049 1.17429 0.81420 0.72372 0.62236 0.85602 0.88160 0.92293 0.05922 0.14301 0.20452 1.17430 0.81422 0.72258 0.62422 0.85632 0.88315 0.91290 0.05037 0.15006 0.18701 1.17435 0.81418 0.73060 0.63407 0.80310 0.90164 0.92013 0.01561 0.14207 0.22535 1.17431 0.81421 0.72361 0.61997 0.85855 0.88029 0.91284 0.04964 0.14578 0.20299 1.17431 0.81422 0.72383 0.61826 0.85895 0.88158 0.91087 0.04769 0.14776 0.19331 1.17432 0.81424 0.72483 0.61243 0.85857 0.88016 0.91081 0.04000 0.14458 0.19427 1.17435 0.81426 0.73722 0.63722 0.82928 0.87230 0.90417 0.07805 0.11571 0.15536 1.17436 0.81425 0.73795 0.62826 0.77466 0.87752 0.95103 0.04193 0.11954 0.19775 1.17431 0.81428 0.72447 0.60712 0.85311 0.88286 0.91281 0.05243 0.14361 0.19096 1.17449 0.81454 0.79178 0.12664 0.85207 0.84972 0.79450 0.08791 0.17522 0.15232 1.17426 0.81436 0.72492 0.68446 0.88844 0.89686 0.91363 0.17670 0.19425 0.22795 0.51580 0.28305 0.51096 0.26869 0.51361 0.29364 0.51342 0.29491 0.51059 0.30544 0.51542 0.27129 0.51363 0.29400 0.51353 0.29088 0.51352 0.29672 0.51364 0.29655 0.51349 0.29807 0.51345 0.29763 0.51799 0.24379 0.51121 0.29488 0.51157 0.29118 0.51676 0.25194 0.51413 0.29085 0.51418 0.29091 0.49141 0.17886 0.49114 0.17806 0.51089 0.27930 0.51089 0.27885 0.51133 0.27270 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 O N N N 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 -0.310722 -0.087995 -0.374944 -0.370135 -0.401857 -0.375124 -0.361098 -0.382186 -0.370768 -0.354205 -0.317935 -0.317265 -0.355969 0.180810 -0.695847 0.201149 0.220348 0.192748 0.191670 0.183966 0.213296 0.192364 0.195595 0.189753 0.189807 0.188447 0.188920 0.238229 0.193913 0.197251 0.231295 0.195024 0.194908 0.329734 0.330802 0.209805 0.210252 0.215962 0.00000 -1.97582698e+00 -7.65766889e-01 -8.58625233e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0221 -1.9464 -2.1824 5.8114 -135.5710 -86.1453 -95.5773 -11.9591 -9.0858 -4.3099 -29.8065 19.6192 10.1873 -11.9591 -9.0858 -4.3099 -231.1584 10.3412 -3.1534 53.3756 -82.7791 -48.6347 10.3310 -0.7936 1.0264 -18.0678 -13477.6048 -483.0708 -237.9979 -421.5031 -282.4435 64.8721 -36.0939 -27.8588 -11.0164 -1875.6850 -1954.0775 -126.9230 -127.3518 1.8060 -2.6379 0 -671.5567923 4.062E-9 4.963E-5 -22.1604006,14.5864124,7.5739882,-8.8912877,-6.755077,-3.2043167 C01 [X(C11H23N3O1)] -1.975827 -0.7657669 -0.8586252 @ 0.000101875 0.000060200 0.000084473 0.000042421 -0.000046472 -0.000155818 0.000003739 -0.000029550 -0.000034187 0.000048877 -0.000097692 -0.000018607 -0.000022814 0.000064470 -0.000002357 0.000005194 -0.000014096 -0.000006043 0.000045383 0.000031007 0.000082241 -0.000011607 0.000006926 0.000010112 0.000013607 0.000000790 0.000001223 -0.000009859 -0.000002961 0.000005784 -0.000017702 0.000020254 0.000175869 -0.000012214 0.000160743 0.000140661 0.000022150 -0.000014389 0.000006100 -0.000235033 -0.000124507 -0.000168353 -0.000033379 0.000015108 -0.000001568 -0.000012289 -0.000023222 -0.000006412 0.000019770 -0.000037607 -0.000011753 -0.000010429 -0.000007614 0.000000962 0.000008848 -0.000000950 0.000000743 0.000007752 0.000005231 -0.000027546 -0.000002104 -0.000005196 -0.000002877 0.000003864 0.000001333 -0.000001866 -0.000000388 0.000003461 0.000001777 -0.000001096 -0.000007866 0.000001084 0.000002075 0.000001092 -0.000000074 0.000002980 0.000006335 0.000003053 0.000000938 -0.000004654 0.000004998 0.000021611 0.000043529 -0.000013789 -0.000008090 0.000012230 -0.000042145 0.000005878 0.000023919 -0.000020792 0.000057083 -0.000054741 -0.000032094 -0.000005190 -0.000006240 0.000000894 0.000005109 0.000011431 0.000001239 -0.000009122 -0.000012786 -0.000023707 -0.000052198 0.000029210 0.000031570 -0.000003140 -0.000000852 0.000005163 0.000016318 0.000004314 0.000004614 0.000011179 -0.000010185 0.000007429 190.13719999999995 AuxInfo=1/0/N:15,13,10,9,8,6,5,7,11,12,14,3,4,2,1/E:(9,10)(12,13)/CRV:11.3,15.1/rA:38O1NNNCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s8;s9;s2s3;s2s4;s10;s1s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000245524 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:15,13,10,9,8,6,5,7,11,12,14,3,4,2,1/E:(9,10)(12,13)/CRV:11.3,15.1/rA:38O1NNNCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s8;s9;s2s3;s2s4;s10;s1s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27542.inp" -scrdir="/scratch/" chk=000245524-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 000245524 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000076 0.083044 0.027723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.242338e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.3849093720 196 452 196 59 59 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 38 38 38 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 0 190.13719999999995 AuxInfo=1/0/N:15,13,10,9,8,6,5,7,11,12,14,3,4,2,1/E:(9,10)(12,13)/CRV:11.3,15.1/rA:38O1NNNCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s8;s9;s2s3;s2s4;s10;s1s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.064452 0.000000 2.338901 2.412185 0.000000 2.339307 2.412335 2.344312 0.000000 6.390899 2.531542 4.401937 4.934404 0.000000 7.874378 3.887575 5.908986 6.239326 1.546086 0.000000 5.543479 1.485959 3.753489 3.738043 1.541975 2.558248 0.000000 8.897118 5.106530 6.861554 7.496196 2.580288 1.545096 3.946536 0.000000 10.340239 6.434942 8.324594 8.795469 3.962093 2.578672 5.136840 1.545565 0.000000 11.438840 7.686979 9.393554 10.067382 5.163814 3.963721 6.489760 2.583720 1.545179 0.000000 3.695534 1.483296 1.467257 2.802387 3.087498 4.542692 2.473078 5.551403 6.972999 8.097146 0.000000 3.690096 1.483866 2.787748 1.465977 3.836169 4.984817 2.450279 6.351159 7.554927 8.903754 2.415172 0.000000 12.854014 9.002802 10.821968 11.363098 6.508103 5.159760 7.717817 3.966013 2.581163 1.546055 9.488712 10.130394 0.000000 1.269571 2.827201 1.394637 1.393521 5.208810 6.668432 4.294396 7.752333 9.168174 10.317266 2.532183 2.523098 11.705872 0.000000 13.988292 10.261681 11.942015 12.635481 7.740587 6.503618 9.049064 5.160700 3.960314 2.577028 10.656202 11.462520 1.543832 12.882428 0.000000 6.392858 2.874880 4.199309 5.228743 1.108643 2.172046 2.194799 2.786042 4.237895 5.266156 2.862240 4.269353 6.679181 5.247058 7.809430 0.000000 6.210759 2.691403 4.413082 4.929651 1.107220 2.187828 2.164030 2.839186 4.267715 5.308174 3.341952 4.032266 6.705146 5.129049 7.842007 1.781404 0.000000 8.111362 4.119839 6.357266 6.305697 2.179770 1.110102 2.792369 2.177578 2.795573 4.239047 5.070439 5.014235 5.259403 6.918596 6.664770 3.088496 2.524283 0.000000 8.223745 4.210415 6.190724 6.500637 2.185767 1.110461 2.778159 2.179083 2.813035 4.255859 4.747860 5.158993 5.286406 6.976529 6.691566 2.543983 3.103279 1.777076 0.000000 5.969778 2.167604 4.099204 4.134778 2.186931 2.839191 1.122204 4.260755 5.304648 6.704095 2.741811 2.786851 7.847801 4.700700 9.219768 2.514055 3.092151 3.205550 2.599854 0.000000 5.978287 2.096314 4.505862 3.941197 2.164080 2.717389 1.107659 4.182693 5.175515 6.600479 3.398658 2.582286 7.711261 4.769516 9.101024 3.092078 2.543559 2.489312 2.999178 1.789722 0.000000 8.902405 5.286852 6.736765 7.692008 2.820971 2.181825 4.242652 1.110193 2.180609 2.816150 5.430505 6.617662 4.260248 7.780299 5.286895 2.569477 3.188423 3.095053 2.529789 4.426065 4.728070 0.000000 8.774655 5.196235 6.865859 7.509079 2.798740 2.179624 4.238850 1.109882 2.180138 2.810515 5.692563 6.489944 4.250433 7.705632 5.273471 3.088525 2.604194 2.538530 3.094601 4.797542 4.413961 1.776187 0.000000 10.504970 6.563671 8.633436 8.826886 4.238869 2.802236 5.245480 2.179246 1.110356 2.179120 7.314106 7.559961 2.804343 9.335565 4.243225 4.763416 4.436859 2.559968 3.135250 5.499829 5.047632 3.095284 2.535904 0.000000 10.616831 6.641291 8.535789 8.988990 4.258354 2.809651 5.254847 2.180897 1.110343 2.180066 7.116990 7.676349 2.812788 9.402479 4.252663 4.448281 4.806703 3.118797 2.586885 5.185976 5.331270 2.534983 3.096002 1.776034 0.000000 11.454932 7.819100 9.314523 10.225549 5.298572 4.261211 6.684390 2.819921 2.182131 1.110327 8.026167 9.106830 2.180041 10.350123 2.805601 5.165485 5.513344 4.783359 4.453418 6.820306 6.968680 2.596509 3.141752 3.096497 2.534857 0.000000 11.340332 7.743986 9.393076 10.074057 5.273722 4.249790 6.669157 2.810337 2.180951 1.110226 8.191142 9.000677 2.179604 10.278839 2.801012 5.429045 5.183544 4.434531 4.788243 7.055119 6.747607 3.136340 2.580109 2.538091 3.096301 1.775912 0.000000 4.389394 2.117598 2.104296 3.781692 2.731760 4.204935 2.721051 4.949984 6.436914 7.417458 1.103182 3.373777 8.867447 3.353168 9.939679 2.216727 2.900305 4.888214 4.514138 3.082500 3.737425 4.693139 5.029053 6.889694 6.652390 7.259922 7.466786 0.000000 4.251152 2.153148 2.140125 3.268684 3.484751 4.745830 2.734016 5.820369 7.142802 8.315446 1.124335 2.729802 9.642562 3.114633 10.849102 3.141172 4.030418 5.347433 4.686227 2.521097 3.697663 5.614696 6.158361 7.543793 7.112350 8.183884 8.552084 1.799828 0.000000 4.224658 2.158034 3.230714 2.135874 4.214571 5.214435 2.728894 6.648629 7.765078 9.166966 2.723640 1.123658 10.332112 3.087026 11.707776 4.539137 4.664366 5.312452 5.146723 2.591186 2.935688 6.848255 6.960656 7.818250 7.725353 9.323544 9.393200 3.741969 2.555491 0.000000 4.403404 2.112701 3.780094 2.108769 4.045089 4.980842 2.664999 6.391277 7.472928 8.863665 3.371772 1.104983 10.006992 3.359253 11.376197 4.718428 4.146776 4.764289 5.216982 3.128379 2.313061 6.833907 6.482485 7.316055 7.635895 9.198573 8.927509 4.205438 3.737514 1.800226 0.000000 12.975248 9.084259 11.050070 11.376068 6.669908 5.265572 7.780054 4.244568 2.803511 2.177706 9.731236 10.123134 1.109341 11.825946 2.181650 7.014400 6.803480 5.128608 5.456073 7.971061 7.615659 4.785361 4.434486 2.568706 3.131087 3.093240 2.533966 9.190724 9.932724 10.361454 9.879534 0.000000 13.079697 9.153182 10.987539 11.515364 6.694064 5.279921 7.798388 4.254694 2.809072 2.178685 9.597245 10.222941 1.109311 11.892372 2.182045 6.816546 7.061670 5.438380 5.170801 7.769830 7.817721 4.453449 4.785574 3.126435 2.583958 2.532662 3.093576 9.027352 9.622435 10.304119 10.130572 1.774592 0.000000 2.518566 3.302718 1.018372 3.251550 4.971523 6.496065 4.561304 7.281898 8.786910 9.738287 2.164907 3.804058 11.211289 2.046807 12.242155 4.596458 4.913063 7.037067 6.808597 4.901488 5.383189 7.037466 7.232381 9.178998 9.030181 9.568608 9.697422 2.385407 2.751248 4.220139 4.778640 11.510004 11.405394 0.000000 2.525601 3.301619 3.254202 1.018221 5.772823 7.009195 4.536470 8.295270 9.547542 10.842225 3.818180 2.167542 12.102596 2.049709 13.394070 6.160912 5.701753 6.953338 7.289302 4.949178 4.546470 8.568602 8.266818 9.490419 9.760565 11.064233 10.817721 4.777996 4.260100 2.753910 2.394790 12.046174 12.273024 4.071255 0.000000 14.046001 10.403901 11.924586 12.804697 7.873906 6.729283 9.231049 5.324952 4.286247 2.844927 10.646442 11.662672 2.198492 12.952937 1.106557 7.785900 8.025512 7.060909 6.857051 9.344836 9.410937 5.217272 5.499607 4.811148 4.478045 2.620818 3.163169 9.867416 10.791728 11.871608 11.679292 3.108520 2.549047 12.152717 13.616717 0.000000 13.947858 10.342446 11.982278 12.678274 7.852802 6.717365 9.214876 5.316421 4.281985 2.843944 10.767760 11.574135 2.197994 12.891217 1.106477 7.960437 7.797531 6.822973 7.075282 9.513178 9.242021 5.504821 5.194832 4.465889 4.815820 3.168993 2.614860 10.017768 11.070552 11.921041 11.460184 2.547568 3.108405 12.251358 13.410780 1.785575 0.000000 14.971877 11.177530 12.931381 13.541060 8.669190 7.356610 9.914535 6.099868 4.779507 3.540435 11.619837 12.326230 2.204424 13.846598 1.105615 8.781192 8.805900 7.438887 7.469818 10.040625 9.904470 6.276330 6.261961 4.929837 4.941279 3.821670 3.817929 10.941206 11.776403 12.535309 12.193108 2.530021 2.530154 13.264203 14.278973 1.787024 1.787056 0.000000 C11H23N3O 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 0 190.13719999999995 AuxInfo=1/0/N:15,13,10,9,8,6,5,7,11,12,14,3,4,2,1/E:(9,10)(12,13)/CRV:11.3,15.1/rA:38O1NNNCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s8;s9;s2s3;s2s4;s10;s1s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5639122 0.1199681 0.1169355 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= 9316 NPrTT= 46137 LenC2= 7542 LenP2D= 24117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.47D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 184 184 184 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -671.174454910822 -671.134436992212 0.040017918610 -671.417742273284 -0.283305281072 -671.356915555325 0.060826717958 -671.510643019523 -0.153727464197 -671.556411056188 -0.045768036665 -671.556823788522 -0.000412732335 -671.556915667525 -0.000091879003 -671.556918875578 -0.000003208053 -671.556761808179 0.000157067399 -671.556761535358 0.000000272821 -671.556762027202 -0.000000491845 -671.556762060870 -0.000000033667 -671.556762080882 -0.000000020012 -671.556762081494 -0.000000000613 -671.556762081518 -0.000000000024 -671.556762081541 -0.000000000023 -671.556762082 17 6.681207878181e+02 -3.489411165443e+03 1.186348706171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 939524096 MDV= 753017068 LenX= 753017068 LenY= 752978211 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= 19306 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204175. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 1.52D+02 5.27D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 6.07D+01 2.83D+00. 114 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 2.21D-01 5.66D-02. 112 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 9.69D-05 1.26D-03. 48 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 9.78D-09 1.36D-05. 4 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 6.80D-13 7.80D-08. 1 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 2.91D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 507 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.197 -3.682 130.264 -8.729 -1.592 110.027 242.157 -13.181 222.119 -22.340 -3.931 193.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1807.800S Thu Feb 1 09:40:01 2018 -18.70806 -14.01150 -14.01138 -14.00861 -10.01114 -9.96977 -9.96869 -9.93343 -9.89979 -9.89755 -9.89264 -9.88990 -9.88950 -9.88791 -9.88047 -0.94339 -0.88451 -0.82004 -0.81496 -0.73467 -0.71216 -0.67791 -0.64642 -0.63764 -0.60547 -0.57829 -0.54346 -0.52161 -0.51585 -0.51216 -0.47610 -0.46006 -0.44196 -0.43738 -0.43085 -0.41458 -0.40712 -0.39906 -0.38509 -0.37574 -0.37229 -0.35518 -0.35366 -0.34172 -0.33654 -0.33012 -0.32196 -0.31700 -0.31066 -0.29485 -0.29334 -0.28189 -0.28162 -0.27496 -0.26646 -0.20428 -0.20048 -0.19480 -0.18390 0.01983 0.05323 0.06377 0.07236 0.07907 0.08309 0.08866 0.09591 0.10306 0.10666 0.11398 0.12313 0.12807 0.13161 0.13693 0.14031 0.14806 0.15190 0.15605 0.16282 0.16589 0.17341 0.17789 0.18084 0.18482 0.18672 0.19139 0.19701 0.20493 0.21161 0.21691 0.22305 0.22770 0.23459 0.23844 0.24912 0.25192 0.26214 0.26590 0.27533 0.27764 0.29014 0.30043 0.30514 0.30723 0.31016 0.32134 0.32569 0.33862 0.34230 0.34866 0.36012 0.36781 0.36924 0.37600 0.38314 0.39157 0.41031 0.41924 0.42642 0.43518 0.44768 0.46067 0.47943 0.48778 0.49215 0.49753 0.51173 0.52900 0.53510 0.55334 0.58154 0.59574 0.61777 0.65938 0.67759 0.71067 0.74648 0.77850 0.78619 0.81341 0.81954 0.82447 0.83905 0.85204 0.85823 0.88031 0.88836 0.92006 0.93959 0.95248 0.96446 0.97141 0.97652 0.98227 1.00547 1.01151 1.02547 1.02767 1.06049 1.07210 1.08187 1.08564 1.11088 1.12524 1.13730 1.14161 1.15818 1.17150 1.17827 1.19413 1.21041 1.24271 1.25336 1.30066 1.31083 1.33153 1.40736 1.47006 1.49758 1.56887 1.66872 22.37701 22.47276 22.51096 22.55191 22.56369 22.58676 22.61808 22.64539 22.66656 22.68017 22.68578 31.45952 31.48673 31.52524 41.57041 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 O N N N 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 -0.310724 -0.087822 -0.374986 -0.370010 -0.401879 -0.375129 -0.361261 -0.382193 -0.370771 -0.354234 -0.317899 -0.317459 -0.355907 0.180764 -0.695900 0.201175 0.220364 0.192753 0.191671 0.183998 0.213316 0.192371 0.195599 0.189757 0.189807 0.188458 0.188926 0.238190 0.193916 0.197293 0.231311 0.195016 0.194900 0.329741 0.330802 0.209816 0.210261 0.215970 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 N N C C C C C C C C C C C -0.310724 -0.087822 -0.045245 -0.039208 0.019660 0.009295 0.036053 0.005776 0.008793 0.023150 0.114208 0.111145 0.034009 0.180764 -0.059853 0.00000 -1.97367034e+00 8.51536279e-01 7.79056199e-01 1.90197380e+02 -3.68183731e+00 1.30263719e+02 -8.72880458e+00 -1.59162561e+00 1.10026876e+02 -22.6370 -6.8392 -0.0006 -0.0005 -0.0003 5.0337 16.0986 26.3333 35.8454 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4216 25.5100 35.4881 52.2819 74.1202 86.4442 92.2376 105.3912 127.2578 135.4441 142.8104 171.0316 203.9413 229.9733 241.4130 309.3279 332.3216 367.4250 407.6961 426.0600 447.2274 480.5654 496.0916 530.0093 573.8386 703.9038 720.6086 727.9023 733.2150 751.2805 793.6582 814.9014 857.7791 888.1827 920.0267 938.2326 984.7009 1003.9064 1012.2266 1014.2022 1021.4067 1051.2409 1063.7142 1078.5142 1081.1012 1083.6673 1117.8920 1126.0574 1153.0264 1161.6824 1175.8471 1193.9930 1216.5209 1218.9566 1232.1752 1259.6573 1265.1520 1279.4074 1281.1989 1286.2699 1293.2615 1294.7006 1302.0238 1314.8655 1339.0021 1353.2404 1355.7959 1363.8356 1378.9552 1387.5115 1403.0022 1416.1179 1458.3195 1460.7088 1460.8048 1465.1105 1466.5685 1472.3923 1476.7748 1478.8998 1485.1815 1488.5684 1491.7049 1499.1716 1665.8287 2796.9882 2809.1305 2840.8387 2950.0841 2951.5947 2954.1526 2961.0140 2967.8372 2971.3437 2973.9474 2984.3996 2992.3005 3003.9466 3007.8580 3021.3590 3028.8266 3036.2996 3046.4464 3052.0656 3067.6047 3070.6761 3598.4851 3602.2746 2.3450 2.7676 3.6475 3.5678 2.3113 2.3719 2.3351 2.4980 2.6511 2.1509 2.5405 4.5757 3.7848 1.1083 2.7759 3.2695 2.1467 3.6532 1.4316 3.2441 3.7409 3.4811 1.1339 3.9408 5.4381 8.6329 1.0631 1.2509 2.5509 1.1619 1.1920 5.5794 1.2279 1.8914 2.8985 1.3182 4.2290 1.9425 1.4942 1.9133 2.4755 2.9854 2.4266 2.4572 2.2925 2.1628 2.3713 2.2564 2.9993 2.2125 2.3101 1.6596 1.1498 1.3433 1.4023 1.3108 1.2624 1.1790 1.0819 1.2458 1.1455 1.1623 1.2580 1.4640 1.4407 1.6552 1.6089 1.5007 1.6791 1.2166 1.3359 1.4802 1.4766 1.1613 1.0757 1.1383 1.1152 1.0832 1.0430 1.0819 1.0877 1.0935 1.2761 1.1154 4.7929 1.0722 1.0713 1.0700 1.0587 1.0586 1.0591 1.0592 1.0587 1.0366 1.0625 1.0962 1.0982 1.0993 1.0882 1.1037 1.0881 1.1041 1.0919 1.0993 1.1007 1.0993 1.0770 1.0788 0.0001 0.0011 0.0027 0.0057 0.0075 0.0104 0.0117 0.0163 0.0253 0.0232 0.0305 0.0789 0.0927 0.0345 0.0953 0.1843 0.1397 0.2906 0.1402 0.3470 0.4408 0.4737 0.1644 0.6522 1.0551 2.5202 0.3252 0.3905 0.8080 0.3864 0.4424 2.1830 0.5323 0.8791 1.4455 0.6837 2.4160 1.1535 0.9020 1.1595 1.5217 1.9438 1.6177 1.6840 1.5787 1.4965 1.7460 1.6857 2.3493 1.7592 1.8818 1.3940 1.0026 1.1760 1.2544 1.2255 1.1906 1.1371 1.0464 1.2144 1.1288 1.1479 1.2565 1.4913 1.5219 1.7858 1.7424 1.6446 1.8811 1.3800 1.5494 1.7489 1.8502 1.4599 1.3524 1.4396 1.4133 1.3835 1.3402 1.3942 1.4136 1.4276 1.6731 1.4771 7.8362 4.9422 4.9810 5.0878 5.4285 5.4337 5.4458 5.4713 5.4941 5.3923 5.5366 5.7525 5.7933 5.8444 5.8008 5.9363 5.8810 5.9973 5.9707 6.0334 6.1026 6.1070 8.2171 8.2481 0.1623 0.8440 0.9573 0.4980 0.1159 0.2782 0.0220 0.2263 1.0887 0.2561 1.7380 0.6745 2.5640 0.0070 3.5098 1.0132 2.3344 6.2125 2.4602 10.0433 10.3404 13.8023 208.1593 8.5728 0.3979 65.8466 14.2740 0.5498 6.3352 7.1817 0.4183 11.4210 0.9350 3.9968 19.0440 6.3608 2.2896 5.6286 3.7783 7.0924 1.9843 4.9006 7.6902 2.5885 11.2855 10.4461 27.7391 6.8475 8.1886 123.6079 3.3534 2.1249 1.4958 12.5019 2.2110 8.4723 4.5719 3.2886 2.9706 29.4897 0.2856 18.0588 7.3650 44.1282 1.9618 3.0766 0.2011 40.9557 8.9064 11.5069 4.8614 44.4606 76.7077 20.7787 0.1788 15.7816 8.5854 0.9636 12.2158 1.5345 1.1378 23.9848 65.9299 4.4055 525.3947 56.7120 137.7682 168.1833 0.0964 2.7979 0.3326 28.4879 116.1086 34.3795 61.3831 1.5137 1.7126 5.2210 16.9069 0.0747 39.7874 53.5651 61.2650 107.0752 98.5921 55.2983 61.9413 18.7764 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 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