Gaussian 09 GINC-KIMIK2079 CBGUSER 000279896 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:13,14,17,18,19,15,16,11,12,6,9,8,7,10,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,19.1/rA:43OO1NNCCC3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s3s6;s2s4s5;s7;s7;s3;s3;s11;s12;s4;s4;s15s16;s6;s6;s8;s8;s9;s9;s11;s12;s1;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19176.inp" -scrdir="/scratch/" chk=000279896.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279896 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 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 8 28 10 9 13 14 10 17 18 6 7 8 10 9 20 21 11 12 22 23 24 25 15 26 16 27 29 30 31 32 33 34 19 35 19 36 37 38 39 40 41 42 43 1.4257 0.9806 1.2278 1.5011 1.4935 1.4936 1.3901 1.4823 1.4761 1.547 1.5192 1.5639 1.552 1.5394 1.1078 1.1161 1.4083 1.4015 1.1148 1.103 1.1139 1.1097 1.395 1.0938 1.3992 1.0894 1.1023 1.0997 1.1018 1.102 1.0999 1.101 1.3995 1.0895 1.3965 1.0891 1.1102 1.1015 1.1011 1.1099 1.1049 1.102 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 13 10 10 17 6 6 6 7 7 8 5 5 5 9 9 20 5 5 11 1 1 1 5 5 22 3 3 3 6 6 24 2 2 4 7 7 15 7 7 16 3 3 3 29 29 30 3 3 3 32 32 33 11 11 19 12 12 19 4 4 4 37 37 38 4 4 4 40 40 41 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 28 13 14 14 17 18 18 7 8 10 8 10 10 9 20 21 20 21 21 11 12 12 5 22 23 22 23 23 6 24 25 24 25 25 4 5 5 15 26 26 16 27 27 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 16 43 43 111.1207 110.6686 111.0474 110.159 118.9065 125.2792 115.7822 112.6902 108.6217 107.2131 108.6712 111.0951 108.4401 113.6588 109.8309 109.4408 109.6115 108.6376 105.3191 118.8202 122.2425 118.9065 113.9966 102.0626 108.8254 110.5365 110.5933 110.5253 107.6144 109.4742 113.2816 109.8178 110.9007 105.7318 118.5786 120.8836 120.4611 120.5499 119.5752 119.8644 120.3932 120.7311 118.8754 108.9357 114.9962 108.9964 108.3803 106.9712 108.2692 108.7972 114.9254 109.2603 108.212 107.0775 108.2879 120.1748 119.8071 120.0174 120.3644 119.6432 119.9923 110.1388 110.7192 110.8135 107.7486 108.0044 109.3244 110.6735 111.2787 110.8795 108.4422 107.2165 108.2107 119.5986 120.1388 120.2618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 17 17 18 18 10 10 10 18 18 18 10 10 10 17 17 17 7 7 7 8 8 8 10 10 10 6 6 8 8 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 8 8 5 5 5 20 20 20 21 21 21 5 5 12 12 5 5 11 11 7 7 26 26 7 7 27 27 11 11 35 35 12 12 36 36 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 5 5 5 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 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 5 22 23 6 24 25 6 24 25 29 30 31 29 30 31 32 33 34 32 33 34 2 5 2 5 37 38 39 37 38 39 40 41 42 40 41 42 9 20 21 9 20 21 9 20 21 11 12 11 12 11 12 1 22 23 1 22 23 1 22 23 2 4 2 4 2 4 3 24 25 3 24 25 3 24 25 15 26 15 26 16 27 16 27 19 35 19 35 19 36 19 36 16 43 16 43 15 43 15 43 -65.6377 175.1667 58.3167 -151.944 -32.6321 85.0933 85.3838 -155.3044 -37.5789 61.3402 -60.5143 177.7297 -175.4718 62.6736 -59.0823 -174.794 63.7241 -58.2084 62.2397 -59.2422 178.8253 5.6102 -177.5449 -176.5433 0.3016 1.5201 -117.5483 120.9661 -176.5276 64.4039 -57.0817 39.7978 -80.8537 158.6484 -142.2958 97.0528 -23.4452 -177.3786 59.4233 -55.7347 62.1541 -61.0441 -176.2021 -54.8355 -178.0337 66.8083 163.2301 -18.8135 -76.3309 101.6255 42.8932 -139.1504 154.264 -91.466 31.2674 31.3393 145.6092 -91.6573 -89.5344 24.7355 147.4689 104.3817 -72.3898 -132.0896 51.1389 -12.7272 170.5013 173.0859 53.9935 -62.5016 -63.596 177.3116 60.8164 50.9962 -68.0962 175.4087 179.2274 0.4125 1.2019 -177.6131 -179.1648 0.6126 -1.2101 178.5673 -0.3753 179.9169 178.4362 -1.2715 0.3968 -179.7414 -179.3847 0.4771 -0.4556 179.8758 179.2515 -0.4171 0.4463 -179.8855 -179.415 0.2532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12116 LenP2D= 38873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.82D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00144 0.00272 0.00304 0.00377 0.00450 0.00489 0.00543 0.00659 0.00872 0.01170 0.01323 0.01664 0.01906 0.02055 0.02101 0.02102 0.02118 0.02119 0.02127 0.02141 0.02410 0.02577 0.03523 0.04308 0.04660 0.04793 0.05252 0.05380 0.05845 0.06068 0.06792 0.06847 0.06975 0.07143 0.07219 0.07272 0.07290 0.07356 0.07437 0.07744 0.08697 0.09292 0.12289 0.12430 0.12666 0.14138 0.15217 0.15341 0.15640 0.15839 0.15895 0.15934 0.15956 0.15995 0.16000 0.16000 0.16001 0.16003 0.16017 0.16033 0.16055 0.16067 0.16186 0.16301 0.16469 0.17540 0.18750 0.18906 0.21976 0.22003 0.22856 0.23467 0.23751 0.24744 0.25242 0.25739 0.26360 0.26686 0.28371 0.29156 0.29572 0.30350 0.31230 0.32027 0.32164 0.32344 0.32516 0.32618 0.32757 0.32873 0.33160 0.33341 0.33371 0.33395 0.33439 0.33461 0.33480 0.33513 0.33552 0.33620 0.33703 0.34012 0.34118 0.34373 0.34818 0.34897 0.34985 0.35011 0.35361 0.36313 0.38905 0.41315 0.41755 0.42083 0.45272 0.45731 0.45992 0.47505 0.49144 0.51493 0.70257 0.81126 RFO step: Lambda=-5.67621560D-08. 1 2 3 0.00138375 0.00000244 0.00000000 0.00000225 0.00000021 0.00000021 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.75833 1.87483 2.40632 2.80661 2.79454 2.79301 2.63549 2.79034 2.77979 2.96343 2.91131 2.98879 2.96584 2.92086 2.09212 2.08953 2.69172 2.68407 2.07737 2.10091 2.08801 2.11668 2.66837 2.06963 2.67155 2.06801 2.08698 2.11632 2.08822 2.08744 2.11810 2.08490 2.67265 2.07107 2.67035 2.07123 2.07782 2.09312 2.09170 2.07019 2.09295 2.09460 2.07036 1.90382 1.94726 1.97763 1.94227 2.06311 2.22870 1.98964 1.97043 1.86850 1.89305 1.87251 1.97265 1.88181 2.00017 1.88324 1.93343 1.90498 1.87097 1.86666 2.08185 2.13941 2.05894 2.01784 1.81633 1.92939 1.89772 1.87301 1.92909 1.94955 1.87415 1.94567 1.90872 1.92349 1.85907 2.09639 2.09250 2.09303 2.11236 2.08103 2.08972 2.11250 2.09852 2.07213 1.91431 1.98021 1.91331 1.88376 1.88618 1.88354 1.90909 1.97218 1.93001 1.88525 1.87776 1.88668 2.10041 2.08735 2.09542 2.10112 2.08746 2.09461 1.89535 1.93003 1.92089 1.90659 1.91675 1.89425 1.95307 1.91984 1.92197 1.87882 1.89934 1.88919 2.08094 2.10134 2.10090 -1.05927 -3.13904 1.07270 -2.87055 -0.77794 1.25214 1.20415 -2.98642 -0.95635 0.98522 -1.12270 3.05358 -3.07030 1.10497 -1.00193 -3.12471 1.05771 -1.05978 0.94735 -1.15341 3.01228 0.04337 3.13078 -3.03078 0.05663 0.07147 -2.02030 2.17017 -3.12852 1.06289 -1.02983 -0.11475 -2.20229 2.00016 3.09190 1.00436 -1.07637 -3.07910 1.07822 -0.95965 1.14739 -0.97848 -3.01634 -0.87892 -3.00478 1.24054 2.86276 -0.36343 -1.36609 1.69091 0.70594 -2.52024 2.89701 -1.35174 0.73526 0.77734 2.81178 -1.38440 -1.35243 0.68201 2.76901 1.77573 -1.31179 -2.30857 0.88709 -0.24194 2.95372 2.96946 0.89729 -1.14078 -1.19977 3.01124 0.97317 0.81614 -1.25603 2.98908 3.07646 -0.07828 0.01557 -3.13917 -3.07142 0.07953 -0.01337 3.13758 -0.00952 3.13733 -3.13791 0.00894 0.00512 -3.13664 3.13750 -0.00427 0.00083 -3.14068 3.13714 -0.00437 0.00135 -3.14032 -3.14007 0.00144 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00006 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00007 0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 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-0.00015 -0.00011 -0.00048 -0.00046 -0.00048 -0.00047 -0.00045 -0.00046 -0.00047 -0.00046 -0.00047 0.00012 0.00019 0.00009 0.00016 0.00015 0.00022 -0.00005 -0.00010 -0.00007 0.00000 -0.00005 -0.00003 -0.00007 -0.00012 -0.00009 -0.00012 0.00009 -0.00016 0.00005 -0.00011 0.00010 0.00018 0.00013 0.00009 0.00019 0.00014 0.00009 0.00015 0.00010 0.00006 0.00007 -0.00001 0.00000 -0.00008 -0.00006 -0.00006 0.00001 0.00001 -0.00002 -0.00006 0.00006 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00007 0.00001 -0.00002 0.00004 0.00001 0.00006 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00002 -0.00003 -0.00004 0.00001 0.00012 0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00007 -0.00009 0.00000 -0.00003 -0.00001 -0.00002 -0.00010 0.00001 0.00002 -0.00003 -0.00004 0.00015 0.00004 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00007 0.00002 0.00001 0.00001 -0.00008 0.00004 -0.00005 0.00012 -0.00002 0.00001 -0.00010 0.00010 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00006 0.00004 0.00008 -0.00005 0.00000 -0.00005 -0.00026 0.00027 -0.00010 0.00020 -0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00059 -0.00046 -0.00046 -0.00056 -0.00044 -0.00044 -0.00002 -0.00007 -0.00003 -0.00009 -0.00014 -0.00010 0.00045 0.00043 0.00047 0.00043 0.00041 0.00045 -0.00053 -0.00051 0.00057 0.00059 -0.00089 -0.00095 -0.00094 -0.00184 -0.00190 -0.00189 -0.00508 -0.00476 -0.00468 -0.00402 -0.00370 -0.00362 -0.00063 -0.00063 -0.00063 -0.00054 -0.00054 -0.00054 -0.00073 -0.00074 -0.00074 -0.00016 -0.00007 -0.00022 -0.00014 -0.00007 0.00001 -0.00064 -0.00059 -0.00056 -0.00051 -0.00046 -0.00043 -0.00053 -0.00048 -0.00045 0.00076 0.00075 0.00062 0.00061 0.00066 0.00065 0.00000 -0.00007 -0.00014 0.00005 -0.00003 -0.00010 0.00002 -0.00006 -0.00013 0.00008 -0.00002 0.00001 -0.00009 -0.00006 -0.00007 0.00002 0.00001 -0.00003 -0.00006 0.00007 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00006 0.00002 -0.00001 0.00004 0.00000 0.00005 2.75836 1.87483 2.40634 2.80660 2.79457 2.79302 2.63545 2.79034 2.77977 2.96340 2.91127 2.98881 2.96596 2.92090 2.09214 2.08950 2.69172 2.68405 2.07735 2.10091 2.08800 2.11666 2.66836 2.06962 2.67155 2.06801 2.08697 2.11632 2.08822 2.08744 2.11809 2.08490 2.67265 2.07107 2.67035 2.07122 2.07782 2.09313 2.09170 2.07016 2.09292 2.09463 2.07036 1.90379 1.94734 1.97753 1.94226 2.06307 2.22869 1.98963 1.97032 1.86851 1.89307 1.87248 1.97262 1.88196 2.00021 1.88327 1.93340 1.90495 1.87096 1.86666 2.08184 2.13939 2.05898 2.01785 1.81635 1.92932 1.89774 1.87302 1.92910 1.94946 1.87419 1.94562 1.90884 1.92347 1.85908 2.09628 2.09260 2.09303 2.11233 2.08102 2.08976 2.11248 2.09851 2.07216 1.91434 1.98021 1.91327 1.88379 1.88619 1.88353 1.90911 1.97216 1.92998 1.88526 1.87779 1.88668 2.10041 2.08735 2.09541 2.10111 2.08746 2.09462 1.89533 1.92997 1.92093 1.90668 1.91669 1.89425 1.95302 1.91958 1.92224 1.87872 1.89953 1.88912 2.08095 2.10133 2.10090 -1.05926 -3.13907 1.07267 -2.87114 -0.77840 1.25168 1.20358 -2.98686 -0.95678 0.98519 -1.12277 3.05355 -3.07039 1.10483 -1.00203 -3.12426 1.05814 -1.05931 0.94778 -1.15300 3.01273 0.04284 3.13027 -3.03021 0.05722 0.07058 -2.02124 2.16923 -3.13037 1.06099 -1.03172 -0.11983 -2.20705 1.99548 3.08788 1.00066 -1.07999 -3.07973 1.07759 -0.96028 1.14685 -0.97902 -3.01688 -0.87965 -3.00552 1.23980 2.86260 -0.36350 -1.36631 1.69077 0.70587 -2.52023 2.89637 -1.35233 0.73470 0.77684 2.81132 -1.38483 -1.35296 0.68153 2.76856 1.77650 -1.31104 -2.30795 0.88769 -0.24128 2.95436 2.96946 0.89722 -1.14092 -1.19973 3.01122 0.97307 0.81615 -1.25609 2.98896 3.07654 -0.07829 0.01557 -3.13926 -3.07148 0.07946 -0.01335 3.13759 -0.00956 3.13727 -3.13784 0.00898 0.00510 -3.13667 3.13749 -0.00429 0.00086 -3.14069 3.13720 -0.00435 0.00135 -3.14029 -3.14006 0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.007519 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180431e-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 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 8 28 10 9 13 14 10 17 18 6 7 8 10 9 20 21 11 12 22 23 24 25 15 26 16 27 29 30 31 32 33 34 19 35 19 36 37 38 39 40 41 42 43 1.4596 0.9921 1.2734 1.4852 1.4788 1.478 1.3946 1.4766 1.471 1.5682 1.5406 1.5816 1.5695 1.5457 1.1071 1.1057 1.4244 1.4203 1.0993 1.1118 1.1049 1.1201 1.412 1.0952 1.4137 1.0943 1.1044 1.1199 1.105 1.1046 1.1208 1.1033 1.4143 1.096 1.4131 1.096 1.0995 1.1076 1.1069 1.0955 1.1075 1.1084 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 9 9 13 10 10 17 6 6 6 7 7 8 5 5 5 9 9 20 5 5 11 1 1 1 5 5 22 3 3 3 6 6 24 2 2 4 7 7 15 7 7 16 3 3 3 29 29 30 3 3 3 32 32 33 11 11 19 12 12 19 4 4 4 37 37 38 4 4 4 40 40 41 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 28 13 14 14 17 18 18 7 8 10 8 10 10 9 20 21 20 21 21 11 12 12 5 22 23 22 23 23 6 24 25 24 25 25 4 5 5 15 26 26 16 27 27 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 16 43 43 109.0809 111.57 113.3097 111.2837 118.2072 127.6951 113.9982 112.8971 107.057 108.4637 107.2871 113.0248 107.8198 114.6013 107.9015 110.7774 109.1474 107.1986 106.9519 119.2813 122.5792 117.9688 115.614 104.0679 110.5459 108.7314 107.3157 110.5287 111.7008 107.381 111.4787 109.3615 110.2078 106.5171 120.114 119.8915 119.9217 121.0294 119.234 119.7324 121.0373 120.2363 118.7243 109.682 113.4578 109.6244 107.9316 108.0704 107.9188 109.3826 112.9978 110.5815 108.0166 107.588 108.0988 120.3446 119.5961 120.0586 120.3853 119.6027 120.012 108.5955 110.5823 110.0587 109.2398 109.8215 108.5323 111.9027 109.9989 110.1208 107.6484 108.8239 108.2427 119.2292 120.398 120.3728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 28 28 28 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 17 17 18 18 10 10 10 18 18 18 10 10 10 17 17 17 7 7 7 8 8 8 10 10 10 6 6 8 8 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 8 8 5 5 5 20 20 20 21 21 21 5 5 12 12 5 5 11 11 7 7 26 26 7 7 27 27 11 11 35 35 12 12 36 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 5 5 5 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 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 5 22 23 6 24 25 6 24 25 29 30 31 29 30 31 32 33 34 32 33 34 2 5 2 5 37 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-0.2446 0.0478 -179.9476 179.7448 -0.2505 0.0774 -179.9273 -179.9126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:13,14,17,18,19,15,16,11,12,6,9,8,7,10,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,19.1/rA:43OO1NNCCC3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s3s6;s2s4s5;s7;s7;s3;s3;s11;s12;s4;s4;s15s16;s6;s6;s8;s8;s9;s9;s11;s12;s1;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.390859 0.000000 5.849924 4.686221 0.000000 4.487292 2.252314 4.690144 0.000000 2.508419 2.423376 3.862001 2.555142 0.000000 3.774057 3.322283 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4.393450 5.270923 4.643645 4.576954 2.824477 2.590236 2.186415 3.631626 4.077212 4.198607 3.438325 1.094344 6.101702 4.591838 3.912934 2.164086 6.050694 4.099948 3.434022 2.106375 2.548011 4.557337 3.305422 4.749274 4.530635 4.348348 0.000000 0.992116 3.928000 6.362412 4.683953 2.773719 4.074295 2.523048 2.015354 5.019227 3.637935 2.446869 3.349494 7.447345 6.665246 3.249518 3.972877 5.791266 5.260132 3.939524 4.061583 4.818118 2.867588 2.399401 5.284745 4.807024 2.548127 3.983978 0.000000 6.943753 4.745742 2.122884 4.932236 5.022648 4.010086 6.357695 5.610103 2.673191 4.707122 7.392158 6.894176 1.104383 3.396154 8.676562 8.258180 5.266222 5.399246 9.067733 4.680897 4.036870 5.113500 5.818204 2.292979 3.192502 7.330148 6.427905 7.535124 0.000000 6.883313 5.328540 2.181649 6.035434 5.376699 4.286941 6.780783 5.514327 2.799566 5.429925 7.920185 7.217730 1.119910 2.781756 9.214128 8.619030 6.567583 6.591481 9.531544 4.611447 4.653111 4.934045 5.461024 2.944210 2.728086 7.912904 6.628648 7.524193 1.798733 0.000000 7.910577 6.225361 2.122649 6.281931 5.946217 4.604088 7.153873 6.477846 3.405246 6.021811 8.371190 7.372007 1.105038 2.670347 9.561241 8.701310 6.826324 6.472181 9.715983 4.925545 4.553955 6.117147 6.389603 3.568629 3.837163 8.500321 6.669649 8.407939 1.788257 1.799115 0.000000 7.452682 6.734591 2.118572 6.693087 5.580256 4.043780 6.497065 6.009154 3.421173 6.260511 7.882714 6.301817 2.641766 1.104628 8.890572 7.525259 7.661817 6.625978 8.741910 3.813424 4.046645 5.976656 5.547215 4.206618 3.748385 8.285412 5.373540 7.742171 3.643262 3.066954 2.390640 0.000000 6.242108 5.937286 2.176062 6.454662 4.865969 3.553191 5.937064 4.843770 2.794886 5.671905 7.276483 5.920160 2.797561 1.120849 8.365697 7.217431 7.474775 6.700119 8.348093 3.183305 4.045403 4.705322 4.276138 3.741238 2.576432 7.593220 5.094265 6.629201 3.812030 2.674413 3.139130 1.800663 0.000000 6.039154 5.881817 2.132646 5.796734 4.237010 2.753833 4.956735 4.656690 2.751194 5.243268 6.373376 4.636516 3.400126 1.103279 7.298585 5.843881 6.997019 5.677664 7.081020 2.203034 2.895438 4.883359 4.082373 3.772531 3.082530 6.891287 3.680563 6.192098 4.232026 3.817260 3.650270 1.781557 1.800514 0.000000 4.522032 5.747577 8.484918 5.039189 4.731536 6.020347 3.456478 5.215111 7.320512 5.013401 2.173384 3.914742 9.654321 9.004362 1.095963 3.435084 5.889849 4.929859 2.180404 6.250176 6.089408 6.057297 5.737162 7.330004 7.623462 2.496496 5.008892 3.812820 9.500709 10.091161 10.489684 9.928233 9.369272 8.359040 0.000000 5.660090 7.074769 7.086335 6.090731 4.770285 4.985553 3.454173 5.459660 6.514472 5.961360 3.913737 2.175038 8.542171 6.978543 3.435046 1.096046 7.474728 5.343000 2.178877 4.568266 4.799154 6.520336 5.204730 7.077692 6.947074 5.008928 2.481102 4.884614 8.811073 9.106475 9.058127 7.657680 7.477530 5.984621 4.345356 0.000000 5.166911 2.223064 5.807049 2.103505 4.062958 4.802274 4.843142 4.821885 4.745778 2.494730 4.758203 6.114134 6.055566 7.133211 5.947741 7.081508 1.099533 3.402290 7.018005 5.857118 4.870085 4.518734 5.835916 3.814794 5.186485 4.030636 6.535354 5.677998 5.286778 6.434879 6.958631 7.909803 7.516003 7.282052 6.228267 8.068487 0.000000 6.316924 3.444970 5.441875 2.134736 4.537142 4.816283 5.210405 5.690519 4.766200 3.173279 5.365800 6.216807 5.649555 6.836962 6.441764 7.168620 1.107632 2.756487 7.274433 5.913119 4.495546 5.518904 6.545263 3.835565 5.523445 4.929500 6.485095 6.700257 4.792760 6.296571 6.346035 7.423687 7.450388 6.992415 6.842551 8.026728 1.799572 0.000000 5.892936 3.554933 6.629194 2.127588 4.572908 5.347286 4.828973 5.664311 5.692106 3.218792 4.506569 5.944507 7.080784 7.903665 5.389791 6.641473 1.106879 2.733577 6.406924 6.366086 5.108020 5.678321 6.628744 4.897152 6.339923 3.915575 6.500557 6.130656 6.337151 7.662977 7.861880 8.618464 8.466806 7.867637 5.552811 7.592585 1.805418 1.797604 0.000000 4.889231 3.997034 4.675904 2.136870 2.636122 2.838166 2.339899 4.198890 3.981533 2.736506 2.975749 2.737848 5.784584 5.476323 3.760271 3.577045 3.426799 1.095496 4.022236 3.523629 2.189469 4.765432 4.649939 3.916115 4.842187 3.407683 3.043167 4.761357 5.570931 6.544756 6.415571 6.173488 6.218000 5.019357 4.582499 4.311975 4.229740 3.770052 3.726550 0.000000 5.739711 4.360912 6.037956 2.122466 3.880113 4.405053 3.542469 5.342092 5.298488 3.310711 3.482902 4.181121 6.907593 7.039705 4.065521 4.679956 2.720316 1.107540 4.634770 5.217705 3.820236 5.775065 6.024842 4.910233 6.144096 3.549838 4.712775 5.641035 6.443403 7.681696 7.544708 7.693771 7.781970 6.702110 4.520364 5.476303 3.712903 3.102139 2.512360 1.778326 0.000000 6.146231 4.273390 4.670010 2.124665 3.796829 3.691507 3.994643 5.336717 4.257094 3.251867 4.501827 4.493680 5.414795 5.772832 5.341199 5.336823 2.754424 1.108417 5.720644 4.596970 2.887944 5.596416 5.890927 3.837161 5.270107 4.621726 4.620278 6.220149 4.928949 6.306011 5.931093 6.284309 6.621846 5.594598 6.002883 5.994426 3.743444 2.574784 3.125455 1.792286 1.795502 0.000000 5.731854 7.280656 8.705616 6.288755 5.494523 6.314668 3.956394 6.089708 7.827081 6.289359 3.445918 3.446732 10.069407 8.890481 2.183726 2.182360 7.428089 5.696869 1.095586 6.198113 6.208340 7.128242 6.192661 8.126647 8.211931 4.347133 4.336825 4.835138 10.126723 10.600078 10.736283 9.687219 9.338842 8.016256 2.517633 2.515267 7.965951 8.191346 7.221875 4.959329 5.405031 6.592076 0.000000 0.4876079 0.2555061 0.2239437 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12077 LenP2D= 38655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.398540413552 -844.398745314511 -0.000204900959 -844.649236009774 -0.250490695262 -844.553363408448 0.095872601326 -844.757573567033 -0.204210158585 -844.777574647232 -0.020001080199 -844.778567079524 -0.000992432292 -844.778646953221 -0.000079873697 -844.778656260893 -0.000009307672 -844.778572150773 0.000084110120 -844.778574230949 -0.000002080177 -844.778573633278 0.000000597672 -844.778574559559 -0.000000926281 -844.778574623620 -0.000000064061 -844.778574624666 -0.000000001047 -844.778574624883 -0.000000000216 -844.778574624874 0.000000000009 -844.778574625 17 8.411522189228e+02 -5.078723952353e+03 1.837548396285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42668231e-02 -7.16839438e-01 -1.47169566e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 6 6 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 0.017610303 0.007847814 0.018911469 -0.021547300 0.033659277 0.052987671 -0.011367218 0.004678137 0.015873727 0.001929657 0.000846643 -0.013392058 -0.002727530 -0.002808115 -0.003571594 -0.000123339 -0.001004471 -0.005403584 -0.007640885 0.001308023 0.001353814 -0.012485475 0.007467915 0.007746759 0.001418255 0.000972217 -0.013117692 0.014403797 -0.017008102 -0.036726596 -0.000302589 0.008069208 0.006032067 -0.003711159 -0.006168415 -0.001505861 0.007314146 -0.003427604 -0.012753916 0.006731984 0.001445115 -0.015374984 0.008195905 0.006454758 0.001854201 0.000995537 -0.009832613 -0.005011244 -0.002394452 0.000462875 0.009138756 0.001120273 -0.005443411 0.000121768 0.010325318 -0.002339541 -0.003653152 -0.000938111 0.000838959 0.002702566 -0.006674676 -0.003148564 0.009040186 -0.000854672 -0.006936352 -0.008882468 -0.005936270 -0.004389840 -0.004146035 -0.000704157 -0.006148313 -0.002157160 -0.002452076 -0.002362291 0.002800806 -0.000620157 0.000857847 -0.000389327 -0.002360417 -0.001212462 -0.001339096 0.005360131 -0.004810993 -0.003558344 0.000636993 0.001725651 0.000346335 -0.003436265 0.000524724 0.010016251 -0.001965095 -0.001806640 -0.000800657 -0.001690993 -0.000944717 -0.001049464 -0.004176178 0.002887509 0.009765073 0.001611109 -0.001424229 0.000869859 0.003409150 0.002619137 0.000853464 0.000825369 -0.004065476 -0.002478950 0.001715625 -0.006231020 -0.004119012 -0.001608864 -0.000008909 -0.003463571 0.003120095 0.000027390 -0.002896652 0.005788675 0.007188315 -0.002265092 0.000633093 -0.000311160 -0.001901809 -0.002142936 0.003323313 0.001405350 0.004715397 -0.001371589 -0.001861804 0.052987671 0.008932187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.793519534907 -844.793555583776 -0.000036048868 -844.793431286261 0.000124297515 -844.793432160910 -0.000000874649 -844.793432224687 -0.000000063777 -844.793433103347 -0.000000878660 -844.793433195062 -0.000000091715 -844.793433203116 -0.000000008054 -844.793433203289 -0.000000000173 -844.793433203277 0.000000000012 -844.793433203304 -0.000000000027 -844.793433203 11 8.404969066107e+02 -5.042823607381e+03 1.819883460632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746239 -18.722955 -14.033170 -13.988569 -9.993100 -9.933709 -9.932712 -9.929095 -9.925911 -9.918982 -9.915961 -9.915534 -9.914500 -9.914136 -9.913556 -9.909783 -9.909555 -9.907584 -9.903112 -0.939959 -0.915277 -0.847730 -0.833724 -0.788831 -0.741196 -0.684448 -0.680690 -0.655074 -0.646936 -0.634623 -0.631194 -0.587744 -0.567501 -0.551256 -0.529106 -0.515660 -0.488912 -0.473829 -0.457774 -0.431700 -0.430884 -0.420239 -0.418516 -0.414157 -0.409530 -0.399874 -0.388935 -0.381594 -0.379229 -0.375597 -0.365245 -0.359047 -0.357099 -0.349874 -0.343245 -0.336488 -0.330983 -0.324916 -0.322300 -0.318865 -0.315344 -0.311977 -0.303114 -0.294472 -0.289058 -0.258746 -0.236461 -0.230547 -0.209214 -0.200405 -0.193086 -0.160163 -0.048765 -0.047957 -0.021220 0.056735 0.069110 0.074128 0.080374 0.081926 0.087898 0.090749 0.100926 0.107118 0.108790 0.117274 0.119581 0.122599 0.130912 0.133742 0.136058 0.141553 0.143528 0.151600 0.156106 0.165071 0.170327 0.172487 0.174750 0.177876 0.180274 0.187900 0.188541 0.191650 0.199599 0.203872 0.206829 0.213427 0.222326 0.223909 0.241405 0.245200 0.248210 0.252692 0.262913 0.269854 0.274913 0.277811 0.281979 0.289202 0.290628 0.294160 0.306473 0.308551 0.318601 0.324695 0.339994 0.342773 0.346188 0.353187 0.359345 0.366685 0.372432 0.375035 0.377908 0.386432 0.391604 0.399775 0.408960 0.419768 0.424487 0.432741 0.439274 0.445472 0.452286 0.469557 0.483847 0.488291 0.496925 0.502087 0.516009 0.522169 0.530842 0.555541 0.570449 0.577545 0.595456 0.603453 0.612982 0.625280 0.635146 0.643127 0.660519 0.681155 0.687431 0.715632 0.725605 0.740605 0.768211 0.811372 0.828214 0.847629 0.857043 0.869280 0.883995 0.897184 0.902653 0.910010 0.922344 0.929400 0.938495 0.945304 0.957849 0.972503 0.979269 1.004152 1.022720 1.027854 1.032492 1.048137 1.051272 1.063361 1.075867 1.096097 1.111485 1.115693 1.127445 1.132657 1.138842 1.146831 1.157394 1.171609 1.183963 1.210744 1.216399 1.223215 1.256756 1.275619 1.306472 1.329025 1.360494 1.399773 1.422753 1.465076 1.518637 1.519497 1.572146 1.727117 1.808970 22.331426 22.496885 22.534122 22.544618 22.548397 22.556377 22.585623 22.593107 22.598024 22.629427 22.656449 22.678135 22.690153 22.756589 22.783903 31.524980 31.544560 41.526001 41.607447 29.118132 29.116961 22.046757 22.050050 15.957067 15.958622 15.957164 15.957169 15.954630 15.957090 15.957712 15.955385 15.955299 15.956193 15.954323 15.954044 15.957644 15.957634 15.956220 2.390871 2.541754 2.095721 1.739711 1.490120 1.482107 1.561672 1.584947 1.476543 1.628139 1.418134 1.585239 1.524014 1.481337 1.474871 1.520268 1.411993 1.437848 1.086835 1.339258 1.102966 1.337373 1.373848 1.154642 1.145660 1.293811 1.296808 1.266786 1.302128 1.242384 1.183501 1.195019 1.327076 1.138400 1.422592 1.062405 1.231763 1.395233 1.397975 1.129684 1.493217 1.385565 1.432307 1.526465 1.359872 1.561252 1.937048 1.193819 1.289390 2.153285 2.022772 2.284033 1.659901 1.447721 1.386988 2.125236 1.459698 1.140312 1.262493 1.495747 1.445929 1.404841 1.319703 1.320827 1.288988 1.285028 1.242216 1.426118 1.254023 1.292911 1.325310 1.080353 1.172835 1.148384 1.240717 1.291623 1.436502 1.260909 1.154597 1.302078 1.241490 1.184753 1.445034 1.290695 1.561781 1.417950 1.496903 1.359317 1.330103 1.254946 1.370877 1.391085 1.437796 1.494445 1.407065 1.811721 1.494430 1.848895 1.607023 1.735598 1.630361 1.641435 1.343707 1.937010 1.414744 1.281564 1.236069 1.762227 1.778145 1.591772 1.690383 1.744460 2.148700 1.567454 2.502843 2.177358 1.675497 1.777085 1.865141 1.910105 1.989265 2.409049 2.401416 2.455222 2.181172 1.868972 2.052912 2.082519 2.298283 2.261870 2.145444 2.090011 1.921359 2.082348 2.199084 2.152299 2.163753 2.026865 2.205742 2.530314 2.595107 2.281494 2.096472 2.154878 2.370279 2.393810 2.705962 2.432230 2.441616 2.400138 2.476611 2.647302 2.951680 2.730637 2.751225 2.768548 2.797038 2.867026 2.964779 2.917613 3.043742 2.966798 2.840272 2.819109 2.854693 2.854075 2.907762 2.633787 2.834742 2.939819 2.789232 2.789112 2.625333 2.661691 2.705825 2.712833 2.691737 2.699424 2.846942 2.645459 2.757527 2.579144 2.721548 2.828732 2.674197 2.587319 2.722292 2.689295 2.686822 3.064176 2.736756 2.795251 2.968104 3.181521 3.762218 3.198087 3.899480 3.298328 4.933402 5.234237 57.406594 57.399974 57.389459 57.392972 57.404197 57.402951 57.392044 57.400200 57.397606 57.408640 57.399033 57.395989 57.395025 57.398489 57.382918 80.072292 80.070991 105.848075 105.840833 8.404969066107D+02 PT16028.600S 2018-03-22T04:20:48.000+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 O O N N C C 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 -0.403418 -0.254732 -0.091786 -0.150517 0.192239 -0.476125 0.299446 -0.471603 -0.428383 0.161344 -0.337760 -0.399122 -0.633888 -0.633002 -0.269600 -0.263435 -0.643617 -0.631148 -0.246738 0.207401 0.214478 0.271140 0.192129 0.253403 0.216533 0.281686 0.243713 0.347078 0.231372 0.200153 0.220829 0.227692 0.200587 0.222431 0.234720 0.228575 0.282167 0.225671 0.226384 0.234672 0.258676 0.226925 0.233429 0.00000 -9.93371 -9.93271 -9.92909 -9.92591 -9.91898 -9.91596 -9.91553 -9.91450 -9.91414 -9.91356 -9.90978 -9.90955 -9.90758 -9.90311 -0.93996 -0.91528 -0.84773 -0.83372 -0.78883 -0.74120 -0.68445 -0.68069 -0.65507 -0.64694 -0.63462 -0.63119 -0.58774 -0.56750 -0.55126 -0.52911 -0.51566 -0.48891 -0.47383 -0.45777 -0.43170 -0.43088 -0.42024 -0.41852 -0.41416 -0.40953 -0.39987 -0.38893 -0.38159 -0.37923 -0.37560 -0.36524 -0.35905 -0.35710 -0.34987 -0.34325 -0.33649 -0.33098 -0.32492 -0.32230 -0.31887 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0.97250 0.97927 1.00415 1.02272 1.02785 1.03249 1.04814 1.05127 1.06336 1.07587 1.09610 1.11149 1.11569 1.12745 1.13266 1.13884 1.14683 1.15739 1.17161 1.18396 1.21074 1.21640 1.22321 1.25676 1.27562 1.30647 1.32903 1.36049 1.39977 1.42275 1.46508 1.51864 1.51950 1.57215 1.72712 1.80897 22.33143 22.49688 22.53412 22.54462 22.54840 22.55638 22.58562 22.59311 22.59802 22.62943 22.65645 22.67814 22.69015 22.75659 22.78390 31.52498 31.54456 41.52600 41.60745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74624 -18.72296 -14.03317 -13.98857 -9.99310 -9.93371 -9.93271 -9.92909 -9.92591 -9.91898 -9.91596 -9.91553 -9.91450 -9.91414 -9.91356 -9.90978 -9.90955 -9.90758 -9.90311 -0.93996 -0.91528 -0.84773 -0.83372 -0.78883 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0.07529 -0.18668 0.81711 1.72747 -0.34813 -0.05450 0.49459 2.01631 0.09122 -0.43664 -0.80219 -1.69990 -0.60872 -0.16678 -0.18865 -0.20221 -0.10458 0.05719 0.00253 -0.01912 0.08174 -0.02045 -0.02795 -0.06429 -0.01012 -0.01225 0.03363 0.00515 -0.00336 -0.09699 0.00136 -0.00346 -0.00280 -0.01170 -0.00892 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13236 0.85945 0.94891 0.90619 0.97391 1.24990 1.21255 0.21210 0.44861 0.46931 1.13250 0.85918 0.96872 0.87117 1.03627 1.21459 1.13044 0.36944 0.37457 0.32252 1.15941 0.83090 0.83253 0.73944 0.91842 0.89423 1.19120 0.09046 0.02963 0.39416 1.15920 0.83107 0.81828 0.70572 1.15949 0.95354 0.95793 0.41169 0.08840 0.06516 1.17436 0.81371 0.71525 0.62999 0.85967 0.84527 0.87594 -0.03956 0.01744 -0.00943 1.17428 0.81407 0.71889 0.68053 0.85292 0.89296 0.91382 0.05924 0.16683 0.19749 1.17441 0.81384 0.74523 0.47114 0.89628 0.89119 0.78929 -0.15489 -0.15015 0.19997 1.17443 0.81408 0.73925 0.66828 0.79908 0.94653 0.82804 0.12957 0.21163 0.11163 1.17433 0.81410 0.72644 0.66956 0.82689 0.91804 0.88216 0.03370 0.18079 0.18052 1.17457 0.81392 0.78316 0.31748 0.75139 0.89216 0.82156 0.17904 0.08949 0.00486 1.17438 0.81399 0.74988 0.56215 0.91225 0.91376 0.79053 -0.01388 0.23292 0.25228 1.17436 0.81400 0.74796 0.56529 0.93242 0.89459 0.79268 0.09600 0.15209 0.22610 1.17430 0.81431 0.73444 0.68409 0.82774 0.91085 0.93309 0.12646 0.19672 0.21694 1.17429 0.81433 0.73360 0.69276 0.94481 0.80169 0.92860 0.22175 0.09382 0.21849 1.17441 0.81410 0.75338 0.54481 0.93089 0.89394 0.78021 0.10856 0.05727 0.19607 1.17441 0.81409 0.75287 0.54625 0.91150 0.90613 0.78690 -0.02146 0.14953 0.23240 1.17425 0.81434 0.73213 0.70186 0.93836 0.76672 0.98382 0.20106 0.08329 0.22362 1.17424 0.81436 0.73259 0.71317 0.93799 0.94085 0.81319 0.19959 0.19380 0.11299 1.17442 0.81415 0.75441 0.54545 0.93208 0.88522 0.78618 0.11496 0.02994 0.20556 0.51681 0.27324 0.51254 0.25526 0.51066 0.22124 0.51569 0.30108 0.51641 0.22877 0.51188 0.29135 0.51414 0.19867 0.51855 0.23863 0.48621 0.16724 0.51375 0.25795 0.50893 0.30115 0.51335 0.26734 0.51318 0.26577 0.50798 0.30352 0.51620 0.25638 0.51568 0.25305 0.51602 0.25825 0.50269 0.21142 0.51065 0.26897 0.51094 0.26920 0.51335 0.21719 0.51042 0.26121 0.51060 0.25951 0.51555 0.25350 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 O O N N C C 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 -0.413296 -0.279391 -0.080382 -0.150487 0.117356 -0.471030 0.323707 -0.422523 -0.406538 0.172375 -0.388243 -0.395501 -0.618928 -0.624151 -0.253655 -0.252624 -0.619453 -0.632773 -0.242355 0.209944 0.232196 0.268097 0.183234 0.254819 0.196770 0.287190 0.242817 0.346548 0.228307 0.189916 0.219305 0.221052 0.188496 0.227421 0.231263 0.225733 0.285882 0.220377 0.219854 0.269454 0.228376 0.229886 0.230953 0.00000 2.03399516e-01 -8.15391520e-01 -1.72681427e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5170 -2.0725 -4.3891 4.8813 -103.2363 -109.9224 -127.6915 1.9014 -3.4638 -9.3222 10.3804 3.6943 -14.0748 1.9014 -3.4638 -9.3222 49.8503 5.8067 -31.7108 17.7579 -7.5415 1.9587 5.5716 -5.3029 -27.1958 10.1983 -4086.1030 -1813.1677 -1234.0873 -7.6452 5.3256 -22.3361 10.4442 -23.2335 -14.6493 -1016.8047 -955.9914 -500.8053 37.3891 -0.4030 -18.3401 0 -844.7934332 5.077E-9 1.108E-5 7.7176029,2.7466363,-10.4642392,1.4136306,-2.5752815,-6.9308255 C01 [X(C15H24N2O2)] 0.2033995 -0.8153915 -1.7268143 @ 0.000015957 0.000005487 0.000013927 -0.000002849 0.000042429 -0.000011806 0.000009349 -0.000003166 0.000007313 -0.000003203 -0.000011615 0.000032877 0.000035484 -0.000006839 0.000008214 0.000017114 -0.000001648 -0.000001845 -0.000008852 -0.000026414 0.000014908 -0.000015263 -0.000018204 -0.000004934 -0.000005124 0.000010774 0.000000458 0.000006935 0.000009827 -0.000059309 0.000003519 0.000009037 -0.000003026 -0.000007230 0.000005789 -0.000000791 -0.000017472 0.000006343 0.000010964 0.000001269 -0.000003322 0.000016774 -0.000005731 0.000005360 -0.000004350 0.000000179 0.000002657 -0.000002031 -0.000006162 -0.000005149 -0.000012205 -0.000020876 -0.000017574 0.000002351 -0.000000779 -0.000001486 -0.000003589 -0.000001744 -0.000017914 -0.000002242 -0.000005093 -0.000001596 0.000005421 0.000008105 0.000001570 -0.000002985 0.000011005 0.000004578 0.000007502 -0.000009212 -0.000008491 0.000010262 0.000002259 0.000002681 -0.000006562 -0.000001631 0.000004397 -0.000013511 -0.000008305 0.000000483 0.000003055 0.000002925 0.000003226 -0.000000274 -0.000002996 -0.000005874 0.000002999 0.000001284 -0.000002579 0.000004128 -0.000000253 -0.000003943 0.000007063 0.000002149 -0.000003426 0.000007710 0.000002571 0.000003648 0.000005889 0.000011345 -0.000000557 0.000009636 -0.000000778 0.000002552 -0.000008415 -0.000001549 0.000000120 0.000001028 -0.000001237 0.000000177 -0.000001120 -0.000000952 -0.000007135 -0.000007989 -0.000002540 0.000001022 -0.000000636 0.000007705 0.000024804 -0.000005144 -0.000007221 -0.000006122 -0.000008834 -0.000001688 0.000004671 -0.000006898 -0.000000413 0.000001422 -0.000003983 240.17269999999985 AuxInfo=1/0/N:13,14,17,18,19,15,16,11,12,6,9,8,7,10,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,19.1/rA:43OO1NNCCC3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s3s6;s2s4s5;s7;s7;s3;s3;s11;s12;s4;s4;s15s16;s6;s6;s8;s8;s9;s9;s11;s12;s1;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000279896 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:13,14,17,18,19,15,16,11,12,6,9,8,7,10,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,19.1/rA:43OO1NNCCC3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s3s6;s2s4s5;s7;s7;s3;s3;s11;s12;s4;s4;s15s16;s6;s6;s8;s8;s9;s9;s11;s12;s1;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20676.inp" -scrdir="/scratch/" chk=000279896-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279896 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 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000052 0.113508 0.026333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.092451e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.6497521652 238 552 238 72 72 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 43 43 43 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 0 240.17269999999985 AuxInfo=1/0/N:13,14,17,18,19,15,16,11,12,6,9,8,7,10,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,19.1/rA:43OO1NNCCC3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s3s6;s2s4s5;s7;s7;s3;s3;s11;s12;s4;s4;s15s16;s6;s6;s8;s8;s9;s9;s11;s12;s1;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235735 0.000000 5.951108 4.696026 0.000000 4.437050 2.312684 4.740524 0.000000 2.574500 2.465077 3.919660 2.567461 0.000000 3.866754 3.375415 2.508481 3.221803 1.568177 0.000000 2.875293 3.634834 5.088709 3.087059 1.540600 2.590868 0.000000 1.459644 2.735671 4.501625 3.855129 1.581602 2.532916 2.514566 0.000000 4.535613 3.318507 1.485193 3.719261 2.620369 1.545654 3.984009 3.110255 0.000000 3.219401 1.273370 4.289163 1.394641 1.569455 2.545841 2.593851 2.546353 2.976354 0.000000 2.942248 3.864911 6.356344 3.311289 2.559088 3.897326 1.424396 3.223440 5.152704 3.004588 0.000000 3.893141 4.946814 5.306929 4.185338 2.597567 2.964402 1.420346 3.442239 4.502910 3.853859 2.438022 0.000000 6.897535 5.175020 1.478807 5.448196 5.032442 3.810705 6.340333 5.486663 2.451034 5.055566 7.508435 6.707843 0.000000 6.355503 5.783376 1.478000 5.903436 4.571593 3.079781 5.551734 4.913303 2.475378 5.328793 6.927085 5.458916 2.440921 0.000000 3.991499 5.255272 7.528881 4.487686 3.867585 5.050123 2.469074 4.456937 6.420996 4.383721 1.412040 2.818817 8.757136 7.979733 0.000000 4.735816 6.096614 6.667900 5.168520 3.894000 4.371572 2.467106 4.617689 5.913436 5.005727 2.817721 1.413725 8.082664 6.745397 2.439029 0.000000 5.433449 2.739230 5.627540 1.476586 3.918095 4.538586 4.492011 4.992756 4.694535 2.464151 4.459410 5.634915 6.014139 6.944022 5.552535 6.536577 0.000000 5.251695 3.703913 4.932527 1.471000 3.084046 3.394055 3.079996 4.615098 4.214923 2.572490 3.423692 3.753727 5.817903 5.959972 4.286441 4.556721 2.472030 0.000000 4.785150 6.233140 7.671120 5.301939 4.399119 5.249878 2.860813 5.042143 6.750047 5.228140 2.451924 2.452830 9.017957 7.909493 1.414304 1.413087 6.508612 4.793143 0.000000 3.989065 4.267453 2.827191 4.241046 2.179947 1.107103 2.828332 2.691796 2.176526 3.495700 4.227031 2.765886 4.238911 2.827644 5.216266 4.122336 5.606433 4.275388 5.182713 0.000000 4.728656 3.914214 2.624474 3.061632 2.216312 1.105731 2.819910 3.512024 2.149973 2.885468 4.088416 2.969872 3.932517 3.290832 5.109151 4.268543 4.371347 2.792652 5.191077 1.778250 0.000000 2.029548 2.301260 4.337374 3.984066 2.196949 2.896069 3.445165 1.099295 2.903411 2.594804 4.068233 4.450633 5.059879 4.893398 5.379989 5.675049 4.889751 4.986923 6.073237 3.231395 3.912593 0.000000 2.122640 3.759035 4.386074 4.697991 2.187272 2.577308 2.886182 1.111753 3.201464 3.469662 3.823778 3.368670 5.482001 4.454643 4.882160 4.534021 5.932577 5.246300 5.185748 2.266768 3.603566 1.817030 0.000000 4.711209 2.686885 2.099306 3.124151 2.800664 2.177681 4.229622 3.426419 1.104925 2.526868 5.194031 4.991824 2.549836 3.397511 6.529668 6.371553 3.837499 3.854508 7.041261 3.085211 2.556044 3.032478 3.833159 0.000000 4.201645 3.416758 2.163022 4.415679 2.927893 2.199937 4.356230 2.803874 1.120098 3.391869 5.462877 4.929195 2.833410 2.729250 6.754707 6.331648 5.338064 5.102278 7.133058 2.496352 3.085600 2.366110 2.772991 1.783031 0.000000 2.761567 3.258100 6.571077 3.022920 2.741820 4.241901 2.179932 3.236108 5.255760 2.665883 1.095199 3.431838 7.567106 7.301686 2.174225 3.912903 3.911185 3.534339 3.441370 4.747939 4.522097 3.847793 4.080949 5.101287 5.496939 0.000000 4.393450 5.270923 4.643645 4.576954 2.824476 2.590236 2.186415 3.631625 4.077212 4.198607 3.438325 1.094344 6.101702 4.591837 3.912935 2.164086 6.050693 4.099949 3.434023 2.106374 2.548011 4.557337 3.305421 4.749274 4.530634 4.348347 0.000000 0.992116 3.928001 6.362413 4.683953 2.773720 4.074295 2.523048 2.015354 5.019227 3.637935 2.446869 3.349494 7.447346 6.665247 3.249519 3.972877 5.791266 5.260133 3.939524 4.061583 4.818119 2.867589 2.399401 5.284746 4.807025 2.548127 3.983978 0.000000 6.943754 4.745742 2.122883 4.932236 5.022648 4.010086 6.357695 5.610104 2.673191 4.707122 7.392157 6.894175 1.104383 3.396154 8.676562 8.258180 5.266222 5.399246 9.067733 4.680897 4.036869 5.113500 5.818204 2.292978 3.192502 7.330148 6.427904 7.535124 0.000000 6.883313 5.328540 2.181649 6.035434 5.376699 4.286941 6.780783 5.514328 2.799567 5.429925 7.920184 7.217730 1.119910 2.781756 9.214128 8.619031 6.567583 6.591482 9.531544 4.611447 4.653111 4.934045 5.461024 2.944210 2.728086 7.912904 6.628647 7.524194 1.798733 0.000000 7.910578 6.225362 2.122649 6.281931 5.946216 4.604089 7.153873 6.477847 3.405247 6.021812 8.371190 7.372007 1.105038 2.670348 9.561242 8.701310 6.826324 6.472181 9.715983 4.925545 4.553955 6.117148 6.389604 3.568629 3.837164 8.500321 6.669649 8.407940 1.788257 1.799116 0.000000 7.452682 6.734591 2.118572 6.693087 5.580255 4.043779 6.497065 6.009154 3.421173 6.260511 7.882713 6.301817 2.641765 1.104628 8.890572 7.525259 7.661816 6.625979 8.741910 3.813424 4.046645 5.976655 5.547215 4.206617 3.748384 8.285411 5.373540 7.742171 3.643262 3.066954 2.390640 0.000000 6.242108 5.937286 2.176062 6.454662 4.865968 3.553191 5.937064 4.843771 2.794886 5.671905 7.276482 5.920160 2.797560 1.120849 8.365697 7.217431 7.474775 6.700120 8.348093 3.183305 4.045403 4.705322 4.276138 3.741238 2.576432 7.593219 5.094265 6.629201 3.812030 2.674413 3.139130 1.800663 0.000000 6.039154 5.881817 2.132646 5.796734 4.237010 2.753833 4.956736 4.656691 2.751195 5.243269 6.373376 4.636516 3.400126 1.103278 7.298586 5.843882 6.997019 5.677665 7.081021 2.203035 2.895439 4.883359 4.082374 3.772532 3.082530 6.891287 3.680563 6.192099 4.232026 3.817260 3.650270 1.781556 1.800513 0.000000 4.522032 5.747577 8.484919 5.039189 4.731536 6.020347 3.456479 5.215112 7.320512 5.013402 2.173385 3.914742 9.654322 9.004362 1.095963 3.435085 5.889849 4.929859 2.180405 6.250176 6.089408 6.057298 5.737162 7.330005 7.623462 2.496496 5.008893 3.812820 9.500710 10.091161 10.489685 9.928233 9.369272 8.359041 0.000000 5.660091 7.074770 7.086336 6.090731 4.770286 4.985553 3.454173 5.459661 6.514472 5.961361 3.913737 2.175039 8.542171 6.978543 3.435046 1.096046 7.474728 5.343000 2.178877 4.568267 4.799155 6.520337 5.204730 7.077693 6.947075 5.008928 2.481102 4.884614 8.811073 9.106476 9.058127 7.657680 7.477530 5.984622 4.345357 0.000000 5.166912 2.223063 5.807049 2.103506 4.062958 4.802274 4.843142 4.821885 4.745777 2.494730 4.758203 6.114134 6.055566 7.133211 5.947742 7.081508 1.099534 3.402291 7.018005 5.857117 4.870085 4.518734 5.835916 3.814793 5.186485 4.030636 6.535354 5.677998 5.286777 6.434879 6.958631 7.909803 7.516002 7.282052 6.228267 8.068487 0.000000 6.316924 3.444969 5.441874 2.134735 4.537142 4.816283 5.210405 5.690519 4.766199 3.173278 5.365799 6.216807 5.649554 6.836962 6.441764 7.168620 1.107632 2.756486 7.274433 5.913119 4.495545 5.518904 6.545262 3.835564 5.523444 4.929500 6.485095 6.700257 4.792759 6.296570 6.346035 7.423685 7.450387 6.992415 6.842551 8.026728 1.799572 0.000000 5.892936 3.554932 6.629194 2.127587 4.572908 5.347286 4.828973 5.664312 5.692105 3.218791 4.506569 5.944507 7.080783 7.903665 5.389791 6.641474 1.106879 2.733576 6.406924 6.366086 5.108019 5.678321 6.628744 4.897152 6.339922 3.915575 6.500556 6.130656 6.337150 7.662977 7.861879 8.618463 8.466805 7.867637 5.552812 7.592585 1.805418 1.797604 0.000000 4.889231 3.997034 4.675905 2.136871 2.636122 2.838167 2.339899 4.198890 3.981534 2.736507 2.975749 2.737848 5.784585 5.476323 3.760271 3.577045 3.426799 1.095497 4.022236 3.523629 2.189469 4.765433 4.649939 3.916116 4.842187 3.407683 3.043167 4.761357 5.570931 6.544756 6.415572 6.173487 6.218000 5.019358 4.582499 4.311975 4.229740 3.770053 3.726550 0.000000 5.739712 4.360912 6.037956 2.122465 3.880113 4.405054 3.542470 5.342093 5.298488 3.310711 3.482903 4.181122 6.907593 7.039705 4.065522 4.679957 2.720316 1.107540 4.634771 5.217705 3.820236 5.775066 6.024843 4.910233 6.144096 3.549839 4.712775 5.641036 6.443403 7.681696 7.544709 7.693770 7.781970 6.702111 4.520365 5.476304 3.712903 3.102139 2.512359 1.778327 0.000000 6.146231 4.273390 4.670011 2.124665 3.796829 3.691508 3.994643 5.336718 4.257095 3.251867 4.501827 4.493680 5.414795 5.772833 5.341199 5.336823 2.754423 1.108417 5.720644 4.596971 2.887944 5.596416 5.890927 3.837162 5.270107 4.621726 4.620278 6.220149 4.928949 6.306011 5.931094 6.284309 6.621847 5.594599 6.002883 5.994427 3.743444 2.574784 3.125454 1.792287 1.795501 0.000000 5.731853 7.280656 8.705616 6.288755 5.494523 6.314668 3.956394 6.089707 7.827080 6.289360 3.445918 3.446732 10.069407 8.890481 2.183726 2.182360 7.428089 5.696869 1.095585 6.198113 6.208341 7.128242 6.192661 8.126648 8.211931 4.347133 4.336825 4.835137 10.126723 10.600078 10.736283 9.687219 9.338842 8.016257 2.517633 2.515267 7.965951 8.191346 7.221875 4.959329 5.405031 6.592076 0.000000 C15H24N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:13,14,17,18,19,15,16,11,12,6,9,8,7,10,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,19.1/rA:43OO1NNCCC3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s3s6;s2s4s5;s7;s7;s3;s3;s11;s12;s4;s4;s15s16;s6;s6;s8;s8;s9;s9;s11;s12;s1;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4876079 0.2555061 0.2239437 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= 13203 NPrTT= 66174 LenC2= 12077 LenP2D= 38655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 232 232 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.417333143809 -844.530695316448 -0.113362172639 -844.594036549302 -0.063341232853 -844.031975975008 0.562060574294 -844.751951761946 -0.719975786938 -844.789083801353 -0.037132039407 -844.793206756946 -0.004122955593 -844.793344965938 -0.000138208992 -844.793364953620 -0.000019987681 -844.793383398446 -0.000018444826 -844.793383540087 -0.000000141641 -844.793383221247 0.000000318840 -844.793385455723 -0.000002234476 -844.793385691911 -0.000000236188 -844.793385693054 -0.000000001143 -844.793385693163 -0.000000000110 -844.793385693172 -0.000000000009 -844.793385693185 -0.000000000013 -844.793385693 18 8.404971448595e+02 -5.042823684597e+03 1.819883401879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191824 IEndB= 191824 NGot= 402653184 MDV= 402534883 LenX= 402534883 LenY= 402477798 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.71D+02 8.03D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 6.96D+01 2.61D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.16D-01 5.04D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.80D-05 6.13D-04. 67 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 8.57D-09 7.81D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 6.95D-13 8.60D-08. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 5.51D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 588 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.104 -5.916 174.959 -10.889 9.782 152.079 336.277 -2.857 306.164 -30.175 44.971 292.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5845S 2018-03-22T04:45:45.000+01:00 -18.74623 -18.72296 -14.03317 -13.98856 -9.99310 -9.93370 -9.93270 -9.92909 -9.92591 -9.91898 -9.91596 -9.91554 -9.91450 -9.91414 -9.91355 -9.90978 -9.90956 -9.90758 -9.90311 -0.93996 -0.91527 -0.84773 -0.83372 -0.78883 -0.74119 -0.68445 -0.68069 -0.65507 -0.64694 -0.63462 -0.63119 -0.58774 -0.56750 -0.55125 -0.52911 -0.51566 -0.48891 -0.47383 -0.45777 -0.43170 -0.43088 -0.42024 -0.41852 -0.41416 -0.40953 -0.39987 -0.38893 -0.38159 -0.37923 -0.37560 -0.36524 -0.35905 -0.35710 -0.34988 -0.34325 -0.33649 -0.33099 -0.32492 -0.32230 -0.31887 -0.31535 -0.31198 -0.30311 -0.29447 -0.28906 -0.25875 -0.23646 -0.23055 -0.20921 -0.20040 -0.19309 -0.16016 -0.04876 -0.04796 -0.02123 0.05674 0.06910 0.07413 0.08037 0.08192 0.08790 0.09075 0.10092 0.10712 0.10879 0.11727 0.11958 0.12261 0.13091 0.13374 0.13606 0.14155 0.14352 0.15160 0.15610 0.16507 0.17033 0.17248 0.17475 0.17786 0.18027 0.18790 0.18854 0.19165 0.19960 0.20387 0.20683 0.21342 0.22233 0.22390 0.24140 0.24519 0.24821 0.25268 0.26291 0.26985 0.27491 0.27781 0.28197 0.28920 0.29062 0.29417 0.30647 0.30855 0.31859 0.32470 0.34000 0.34277 0.34619 0.35319 0.35936 0.36669 0.37241 0.37503 0.37791 0.38641 0.39159 0.39976 0.40894 0.41975 0.42449 0.43274 0.43928 0.44548 0.45229 0.46955 0.48385 0.48829 0.49694 0.50209 0.51601 0.52216 0.53085 0.55554 0.57039 0.57752 0.59545 0.60347 0.61299 0.62528 0.63513 0.64311 0.66052 0.68116 0.68744 0.71564 0.72562 0.74063 0.76822 0.81138 0.82821 0.84764 0.85705 0.86929 0.88399 0.89720 0.90265 0.91002 0.92234 0.92939 0.93849 0.94531 0.95785 0.97250 0.97927 1.00415 1.02273 1.02784 1.03249 1.04815 1.05127 1.06336 1.07587 1.09609 1.11148 1.11570 1.12744 1.13266 1.13884 1.14683 1.15739 1.17160 1.18396 1.21075 1.21639 1.22321 1.25676 1.27562 1.30649 1.32902 1.36050 1.39977 1.42273 1.46509 1.51865 1.51949 1.57215 1.72711 1.80893 22.33143 22.49688 22.53412 22.54462 22.54840 22.55638 22.58562 22.59311 22.59802 22.62943 22.65645 22.67814 22.69015 22.75659 22.78391 31.52498 31.54456 41.52601 41.60744 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 O O N N C C 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 -0.413294 -0.279261 -0.080354 -0.150282 0.117965 -0.471184 0.323539 -0.422627 -0.406509 0.171903 -0.388248 -0.395508 -0.618933 -0.624147 -0.253643 -0.252602 -0.619481 -0.632869 -0.242347 0.209961 0.232185 0.268079 0.183244 0.254813 0.196738 0.287210 0.242809 0.346544 0.228302 0.189903 0.219305 0.221050 0.188505 0.227429 0.231267 0.225717 0.285898 0.220375 0.219854 0.269465 0.228391 0.229893 0.230946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.066750 -0.279261 -0.080354 -0.150282 0.117965 -0.029038 0.323539 0.028696 0.045042 0.171903 -0.101037 -0.152699 0.018576 0.012836 -0.022376 -0.026886 0.106645 0.094881 -0.011401 0.00000 1.80418273e-01 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