Gaussian 09 GINC-KIMIK2026 CBGUSER 000252876 EM64L-G09RevD.01 15-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 285.0612999999998 0 1 AuxInfo=1/0/N:12,10,8,6,7,9,19,17,18,15,13,14,11,16,1,2,5,4,3/E:(8,9)(11,12)(15,16)/CRV:7.3,10.3,14.3,18.1/rA:44ClClOO1NCCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s9;s10;s5;s5;s5;s3s4;s1s13;s2s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5269.inp" -scrdir="/scratch/" chk=000252876.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 000252876 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 35 35 16 16 14 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 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 17 18 11 16 16 13 14 15 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 34 17 35 36 18 37 38 19 39 19 40 41 42 43 44 1.7876 1.7873 1.461 1.3801 1.2178 1.4825 1.4813 1.3846 1.5335 1.5346 1.1072 1.1067 1.5333 1.1068 1.1122 1.5351 1.1072 1.1069 1.5262 1.1106 1.107 1.5273 1.1075 1.1075 1.1046 1.1045 1.0959 1.0955 1.0959 1.5324 1.1155 1.1175 1.53 1.1171 1.1178 1.3593 1.1072 1.4533 1.1054 1.1082 1.1083 1.1077 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 11 13 13 14 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 3 3 3 9 9 30 10 10 10 32 32 33 5 5 5 17 17 35 5 5 5 18 18 37 5 5 19 3 3 4 1 1 1 13 13 40 2 2 2 14 14 42 15 15 16 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 16 14 15 15 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 32 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 19 39 39 4 19 19 13 40 41 40 41 41 14 42 43 42 43 43 16 44 44 118.0605 117.7479 121.7548 119.0506 111.2826 109.8434 110.0057 109.8214 109.8887 105.8562 111.5647 110.0899 110.2785 109.966 109.5225 105.2287 111.5287 109.8718 109.9566 109.8632 109.844 105.6079 112.3413 110.0664 110.0532 108.7484 109.762 105.6433 111.7149 109.8587 109.8446 109.7047 109.71 105.8386 109.1907 101.0174 109.236 112.7322 113.396 110.5113 111.5707 111.2087 111.5715 107.4585 107.3338 107.4729 109.207 110.5157 110.5391 110.5064 110.4199 105.6179 113.1774 108.97 109.012 110.5454 109.1999 105.6514 125.0244 115.5124 119.4113 121.4142 109.7195 128.8621 107.8337 108.1305 108.1728 112.3705 112.1383 108.0452 110.1774 107.5246 107.3407 112.3779 111.2304 107.9836 119.4359 124.4769 116.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 11 11 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 5 5 39 39 3 3 4 4 3 3 3 3 3 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 16 16 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 30 31 4 19 17 35 36 17 35 36 18 37 38 18 37 38 19 39 19 39 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 3 30 31 3 30 31 3 30 31 32 33 34 32 33 34 32 33 34 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 16 44 16 44 15 44 15 44 89.8398 -151.1734 -34.685 2.3291 -178.357 107.7702 -13.9952 -130.5571 -86.0917 152.1428 35.581 88.5707 -34.8548 -149.7007 -77.9533 158.6212 43.7753 7.3934 -175.2521 173.3565 -9.2891 179.3711 56.9933 -58.6845 -58.7954 178.8268 63.1491 57.3413 -65.0365 179.2857 179.5812 57.5103 -58.3136 57.7349 -64.336 179.8401 -58.3213 179.6078 63.7839 173.6443 52.3069 -63.7292 -63.9068 174.7558 58.7197 51.2646 -70.0728 173.8911 179.8883 57.9022 -58.1286 -58.0358 179.9781 63.9473 57.7183 -64.2678 179.7014 -97.0008 151.5782 25.051 25.0881 -86.333 147.1398 140.2086 28.7875 -97.7397 -60.107 179.9289 59.9461 61.9676 -57.9964 -177.9793 177.8326 57.8685 -62.1144 -177.8413 -58.7699 63.1733 -56.0702 63.0012 -175.0556 60.414 179.4854 -58.5714 -80.0093 39.8736 161.0816 42.5446 162.4274 -76.3646 158.3676 -81.7495 39.4584 176.6855 -3.5189 -0.5736 179.222 -178.7043 1.4833 0.5438 -179.2686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72103 LenC2= 11725 LenP2D= 35056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.87D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00263 0.00305 0.00313 0.00343 0.00354 0.00387 0.00411 0.00580 0.00664 0.00855 0.01020 0.01405 0.01973 0.02076 0.02312 0.02530 0.02848 0.03411 0.03424 0.03435 0.03478 0.03644 0.04355 0.04562 0.04768 0.04783 0.04810 0.04813 0.04869 0.04925 0.05385 0.05445 0.05478 0.05501 0.05564 0.05574 0.05718 0.05758 0.05964 0.06454 0.08329 0.08397 0.08423 0.08433 0.08587 0.09114 0.09582 0.11555 0.12130 0.12232 0.12256 0.12286 0.12332 0.12676 0.13087 0.13848 0.15375 0.15917 0.15989 0.16001 0.16010 0.16016 0.16025 0.16083 0.16144 0.20038 0.21516 0.21788 0.21909 0.21922 0.21940 0.22011 0.22169 0.22204 0.22663 0.23755 0.24075 0.24540 0.25070 0.25166 0.25598 0.26216 0.27104 0.28656 0.28984 0.29042 0.29227 0.29477 0.29526 0.30034 0.30874 0.31689 0.31860 0.31917 0.32173 0.32422 0.32577 0.32687 0.32809 0.32829 0.32855 0.32867 0.32873 0.32898 0.32903 0.32925 0.32937 0.32956 0.33023 0.33041 0.33123 0.33272 0.33452 0.34140 0.34172 0.34259 0.34675 0.34903 0.35230 0.38298 0.38881 0.48183 0.50451 0.54281 0.91364 RFO step: Lambda=-8.09682313D-09. 1 2 0.00165442 0.00000076 0.00000033 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 3.56592 3.57102 2.81639 2.66713 2.38871 2.79182 2.78630 2.60974 2.91978 2.92011 2.09856 2.09911 2.91832 2.09549 2.09383 2.92142 2.09791 2.09797 2.90095 2.09397 2.09876 2.91784 2.09649 2.09630 2.08615 2.08854 2.09113 2.08954 2.09107 2.91050 2.08221 2.08759 2.90089 2.08649 2.09643 2.60423 2.07629 2.76526 2.07926 2.07702 2.07891 2.08103 2.06434 2.04641 2.08465 2.11665 2.08091 1.97573 1.90866 1.90886 1.90721 1.90556 1.85385 1.96800 1.91446 1.90830 1.90864 1.90718 1.85375 1.97792 1.90825 1.90749 1.90659 1.90632 1.85310 1.98807 1.91821 1.91264 1.90392 1.87486 1.86151 1.97224 1.90467 1.90496 1.91180 1.91230 1.85411 1.92470 1.82795 1.89418 1.94289 1.94678 1.92319 1.93622 1.94762 1.93682 1.88160 1.87738 1.88140 1.92526 1.90697 1.91709 1.92528 1.91976 1.86864 1.99907 1.90620 1.90440 1.91201 1.86913 1.86843 2.23383 2.01393 2.03537 2.14827 1.91840 2.21647 1.90457 1.84750 1.85152 1.96113 1.96063 1.93143 1.94046 1.84168 1.84027 1.95846 1.94275 1.93419 2.06804 2.16649 2.04866 1.90648 -2.28470 -0.23080 0.00486 3.13782 1.74960 -0.36967 -2.41460 -1.43986 2.72406 0.67913 1.70742 -0.44418 -2.48117 -1.38730 2.74428 0.70730 -0.01133 3.11829 3.08250 -0.07106 3.13290 1.00128 -1.02494 -1.01941 3.13216 1.10594 1.00399 -1.12763 3.12933 -3.14100 1.01089 -1.01061 1.01049 -1.12080 3.14088 -1.01025 -3.14154 1.12014 -3.10572 1.03512 -1.00514 -0.97083 -3.11317 1.12975 1.05148 -1.09086 -3.13112 3.13695 1.00543 -1.01388 -1.01403 3.13764 1.11833 1.00590 -1.12562 3.13826 -1.18001 3.08206 0.92604 0.97013 -1.05098 3.07619 2.98152 0.96041 -1.19562 -1.04187 -3.14038 1.04414 1.08565 -1.01286 -3.11153 3.11308 1.01457 -1.08410 3.11317 -1.12648 1.06497 -1.06166 0.98188 -3.10986 0.99577 3.03931 -1.05243 -1.18514 0.87290 3.05192 0.96334 3.02137 -1.08279 2.98392 -1.24123 0.93780 3.13211 -0.00914 0.00262 -3.13864 3.13680 -0.00511 -0.01385 3.12743 0.00001 0.00000 0.00000 -0.00002 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 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0.00016 0.00015 0.00004 0.00002 -0.00008 -0.00010 0.00019 0.00017 0.00019 0.00021 0.00019 0.00021 0.00021 0.00019 0.00021 0.00026 0.00025 0.00026 0.00023 0.00022 0.00023 0.00023 0.00022 0.00023 0.00044 0.00044 0.00044 0.00046 0.00046 0.00047 0.00043 0.00043 0.00044 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00030 0.00029 0.00030 0.00030 0.00029 0.00030 0.00030 0.00029 0.00029 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00005 -0.00003 0.00013 0.00014 0.00015 0.00011 0.00012 0.00013 0.00011 0.00012 0.00013 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00005 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 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0.00004 0.00004 0.00006 0.00005 0.00005 0.00006 0.00006 0.00006 0.00003 0.00000 0.00002 0.00004 0.00002 0.00004 0.00005 0.00002 0.00004 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00004 0.00007 0.00005 -0.00001 0.00010 0.00008 -0.00004 0.00008 0.00005 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00013 -0.00012 -0.00012 -0.00003 -0.00004 0.00001 -0.00002 -0.00003 0.00002 -0.00004 -0.00005 0.00000 -0.00027 -0.00030 -0.00029 -0.00023 -0.00026 -0.00025 -0.00025 -0.00028 -0.00027 0.00015 0.00001 -0.00001 -0.00015 -0.00003 0.00009 -0.00004 0.00009 0.00005 0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00004 -0.00005 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00010 -0.00012 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00008 -0.00001 -0.00003 0.00006 0.00006 -0.00001 -0.00002 -0.00003 0.00001 0.00004 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00152 -0.00157 -0.00160 0.00025 0.00022 0.00002 0.00002 0.00005 -0.00016 -0.00016 -0.00013 0.00019 0.00017 0.00021 0.00037 0.00035 0.00039 -0.00003 0.00012 -0.00021 -0.00006 0.00025 0.00022 0.00025 0.00026 0.00023 0.00027 0.00026 0.00023 0.00027 0.00030 0.00029 0.00030 0.00028 0.00027 0.00028 0.00030 0.00028 0.00030 0.00046 0.00044 0.00046 0.00050 0.00048 0.00050 0.00048 0.00045 0.00048 -0.00006 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00026 0.00036 0.00035 0.00029 0.00039 0.00038 0.00026 0.00036 0.00035 -0.00016 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00018 -0.00017 -0.00017 -0.00005 -0.00007 0.00000 -0.00003 -0.00005 0.00002 -0.00007 -0.00010 -0.00002 -0.00014 -0.00016 -0.00015 -0.00012 -0.00014 -0.00013 -0.00013 -0.00016 -0.00014 0.00012 -0.00001 -0.00002 -0.00015 -0.00003 0.00010 -0.00005 0.00007 3.56597 3.57104 2.81638 2.66710 2.38868 2.79182 2.78631 2.60974 2.91978 2.92010 2.09856 2.09911 2.91830 2.09548 2.09385 2.92140 2.09791 2.09798 2.90097 2.09398 2.09876 2.91784 2.09650 2.09631 2.08613 2.08854 2.09113 2.08954 2.09107 2.91048 2.08221 2.08761 2.90088 2.08650 2.09642 2.60422 2.07629 2.76527 2.07926 2.07702 2.07891 2.08103 2.06434 2.04634 2.08469 2.11660 2.08091 1.97572 1.90868 1.90886 1.90721 1.90555 1.85384 1.96798 1.91449 1.90829 1.90866 1.90720 1.85371 1.97793 1.90825 1.90748 1.90659 1.90633 1.85310 1.98814 1.91821 1.91262 1.90390 1.87484 1.86150 1.97225 1.90468 1.90497 1.91179 1.91229 1.85410 1.92480 1.82783 1.89419 1.94287 1.94679 1.92321 1.93622 1.94762 1.93682 1.88159 1.87739 1.88140 1.92532 1.90697 1.91708 1.92525 1.91975 1.86862 1.99910 1.90620 1.90438 1.91201 1.86914 1.86840 2.23379 2.01394 2.03541 2.14827 1.91839 2.21649 1.90448 1.84749 1.85149 1.96119 1.96069 1.93142 1.94044 1.84165 1.84028 1.95850 1.94277 1.93417 2.06807 2.16646 2.04866 1.90496 -2.28627 -0.23241 0.00511 3.13805 1.74962 -0.36966 -2.41456 -1.44001 2.72390 0.67899 1.70761 -0.44401 -2.48096 -1.38693 2.74463 0.70769 -0.01136 3.11841 3.08229 -0.07113 3.13314 1.00149 -1.02469 -1.01915 3.13238 1.10620 1.00425 -1.12740 3.12960 -3.14070 1.01118 -1.01031 1.01077 -1.12053 3.14117 -1.00995 -3.14126 1.12044 -3.10526 1.03556 -1.00468 -0.97032 -3.11269 1.13025 1.05196 -1.09041 -3.13065 3.13688 1.00537 -1.01394 -1.01408 3.13759 1.11829 1.00585 -1.12567 3.13821 -1.17975 3.08243 0.92639 0.97042 -1.05058 3.07656 2.98178 0.96077 -1.19527 -1.04203 -3.14053 1.04399 1.08549 -1.01301 -3.11167 3.11290 1.01439 -1.08427 3.11312 -1.12655 1.06497 -1.06169 0.98182 -3.10984 0.99570 3.03921 -1.05245 -1.18527 0.87273 3.05178 0.96322 3.02123 -1.08291 2.98379 -1.24139 0.93765 3.13224 -0.00915 0.00259 -3.13879 3.13677 -0.00501 -0.01390 3.12750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.006759 0.001654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.612945e-08 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 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 17 18 11 16 16 13 14 15 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 34 17 35 36 18 37 38 19 39 19 40 41 42 43 44 1.887 1.8897 1.4904 1.4114 1.264 1.4774 1.4744 1.381 1.5451 1.5453 1.1105 1.1108 1.5443 1.1089 1.108 1.5459 1.1102 1.1102 1.5351 1.1081 1.1106 1.5441 1.1094 1.1093 1.1039 1.1052 1.1066 1.1057 1.1065 1.5402 1.1019 1.1047 1.5351 1.1041 1.1094 1.3781 1.0987 1.4633 1.1003 1.0991 1.1001 1.1012 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 11 13 13 14 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 3 3 3 9 9 30 10 10 10 32 32 33 5 5 5 17 17 35 5 5 5 18 18 37 5 5 19 3 3 4 1 1 1 13 13 40 2 2 2 14 14 42 15 15 16 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 16 14 15 15 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 32 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 19 39 39 4 19 19 13 40 41 40 41 41 14 42 43 42 43 43 16 44 44 117.2504 119.4418 121.2749 119.2274 113.2009 109.3582 109.3696 109.2749 109.1806 106.218 112.7583 109.6905 109.3375 109.3568 109.2732 106.2118 113.3266 109.3347 109.2914 109.2396 109.2243 106.1751 113.9078 109.9056 109.586 109.0865 107.4217 106.6566 113.0013 109.1298 109.146 109.5382 109.5665 106.2326 110.2771 104.7341 108.5286 111.3196 111.5424 110.1905 110.9373 111.5906 110.9713 107.8075 107.5662 107.7962 110.3095 109.2613 109.841 110.3102 109.9941 107.0653 114.5385 109.217 109.1144 109.5503 107.093 107.0529 127.989 115.3895 116.6182 123.0868 109.9164 126.9947 109.1235 105.8539 106.0841 112.3648 112.3357 110.6626 111.1801 105.5205 105.44 112.2115 111.3114 110.8212 118.4897 124.1307 117.3796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 11 11 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 5 5 39 39 3 3 4 3 3 3 3 3 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 11 11 11 16 16 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 9 30 31 4 19 17 35 36 17 35 36 18 37 38 18 37 38 19 39 19 39 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 3 30 31 3 30 31 3 30 31 32 33 34 32 33 34 32 33 34 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 16 44 16 44 15 44 15 109.2333 -130.9036 -13.224 0.2786 179.7841 100.2444 -21.1808 -138.3467 -82.4977 156.0771 38.9112 97.828 -25.4499 -142.1603 -79.4865 157.2357 40.5253 -0.6494 178.6649 176.6142 -4.0715 179.5017 57.3689 -58.725 -58.4079 179.4593 63.3655 57.5242 -64.6086 179.2975 -179.9662 57.92 -57.9036 57.8969 -64.217 179.9594 -57.8831 -179.9969 64.1795 -177.9449 59.3079 -57.5905 -55.6244 -178.3716 64.7299 60.2455 -62.5018 -179.4002 179.7337 57.6066 -58.0912 -58.0994 179.7734 64.0756 57.6338 -64.4933 179.8089 -67.6099 176.5892 53.0581 55.5844 -60.2165 176.2524 170.8282 55.0273 -68.5038 -59.6945 -179.9304 59.8248 62.2034 -58.0325 -178.2773 178.3663 58.1304 -62.1144 178.3716 -64.5425 61.0182 -60.8285 56.2575 -178.1819 57.0537 174.1397 -60.2997 -67.9033 50.0133 174.8624 55.1953 173.1118 -62.039 170.9662 -71.1172 53.7319 179.4569 -0.5237 0.1499 -179.8308 179.7253 -0.2928 -0.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 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5.492828 5.207820 2.619708 3.162988 6.860718 7.065071 3.108316 2.548215 8.830846 7.975562 1.785517 1.787462 0.000000 2.984327 2.918675 6.227063 6.192144 2.114401 9.197520 8.153529 9.394017 8.352268 10.631841 7.692134 11.102983 1.101861 2.611932 3.355899 5.462357 2.182732 3.299501 4.018495 9.105218 10.191671 8.460732 7.129032 8.520811 9.672070 8.236194 9.437978 11.498473 10.548602 8.181458 7.963241 11.376814 12.052231 10.411427 0.000000 2.945316 3.830895 4.679800 5.114898 2.123879 7.697426 6.663607 8.068281 6.740862 9.307163 6.159794 9.953452 1.104705 3.371004 2.676814 4.161495 2.180829 4.022531 2.738563 7.530564 8.665670 7.099203 5.670337 7.272231 8.440845 6.534942 7.830638 10.117805 9.166490 6.623881 6.578591 10.295528 10.892661 9.358037 1.774512 0.000000 4.721612 2.964573 6.912348 6.063900 2.113000 9.922346 8.740998 9.972717 9.074328 11.321089 8.234252 11.649465 2.625681 1.104124 3.341843 5.776157 3.274381 2.170237 4.568088 10.085082 10.860151 8.749465 7.783720 9.142906 9.990676 9.237226 10.093531 12.148064 11.460251 8.802532 8.187320 11.704129 12.671748 10.985855 2.361650 3.620474 0.000000 5.766976 3.793580 6.165620 4.818928 2.115651 9.105033 7.834804 9.144681 8.219096 10.573708 7.304920 10.910872 3.384923 1.109382 2.634591 4.855395 3.991375 2.142034 3.991793 9.444754 9.957053 7.649689 6.987894 8.426513 8.996521 8.579209 9.156503 11.312702 10.863973 7.936117 7.051669 10.827693 11.980229 10.356922 3.618660 4.212533 1.779953 0.000000 5.927179 4.586910 3.965090 2.508320 2.101331 6.856766 5.517417 7.051034 5.878778 8.541423 5.008454 9.066298 3.456188 2.590063 1.098723 2.586288 4.166856 3.181156 2.112620 7.244668 7.658716 5.334823 4.739233 6.457211 6.917934 6.312473 6.800037 9.194264 8.852545 5.736804 4.753135 9.005212 10.152187 8.655805 4.195112 3.732818 3.606798 2.365929 0.000000 2.430194 5.123176 6.267584 6.242536 2.802129 10.148245 8.861759 10.617455 8.702800 11.994639 7.661244 12.655527 2.207352 3.338398 3.715038 5.553335 1.100298 4.734356 4.250743 10.138204 10.999409 9.063968 8.008252 9.918335 10.795788 8.671513 9.685281 12.718067 11.983084 7.885722 7.846094 12.845450 13.660685 12.115462 2.533130 3.110336 2.904704 3.736607 4.459220 0.000000 2.432701 5.696662 4.669318 5.101790 2.773505 8.764907 7.459803 9.421072 7.114350 10.799149 6.055668 11.623914 2.206086 3.935393 3.054475 4.208931 1.099111 5.245244 3.002650 8.711819 9.552820 7.748440 6.692661 8.829836 9.659046 7.027821 8.069048 11.442588 10.753444 6.190216 6.364612 11.857521 12.615712 11.191626 3.111042 2.553515 3.987049 4.275341 3.963972 1.808916 0.000000 6.655020 2.427712 6.122944 4.845292 2.766070 7.815309 6.854029 7.506431 7.652638 8.780594 7.198576 8.884111 3.872175 2.200802 3.014485 4.887308 5.173422 1.100114 4.147819 8.128250 8.779616 6.740453 5.888515 6.629812 7.413993 7.963653 8.636251 9.646838 9.056192 8.071239 7.034701 8.844668 9.906839 8.194069 3.905942 4.178459 3.099739 2.578281 2.770580 5.357503 5.531379 0.000000 6.971245 2.427290 7.650767 6.296011 3.476085 9.623292 8.629812 9.291104 9.362805 10.540657 8.777445 10.552914 4.430238 2.190424 4.184617 6.367743 5.532839 1.101232 5.493000 9.935982 10.576611 8.471393 7.677336 8.407141 9.155404 9.674209 10.341402 11.415771 10.822748 9.578607 8.564970 10.470849 11.555269 9.818526 4.134010 5.063024 2.538931 2.450245 3.941688 5.376691 6.102801 1.812239 0.000000 4.194895 5.474993 2.472384 3.369196 2.847035 6.168795 4.932228 6.844655 4.727609 8.201231 3.962605 9.090848 2.797432 4.297240 2.186744 2.192005 3.154702 5.055766 1.092401 6.103537 6.997581 5.350937 4.122453 6.290268 7.159520 4.623343 5.770923 8.836204 8.149685 4.379848 4.428936 9.369627 10.067556 8.722927 3.828451 2.254907 4.906010 4.688765 3.118611 4.089743 2.620474 4.819623 6.102446 0.000000 0.2892580 0.1007438 0.0852721 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= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72103 LenC2= 11696 LenP2D= 34861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.15D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1672.20735171474 -1672.24539793200 -0.038046217260 -1672.48871848939 -0.243320557385 -1671.43411886671 1.054599622678 -1672.50471484264 -1.070595975928 -1672.61959997267 -0.114885130034 -1672.62026699502 -0.000667022347 -1672.62060102763 -0.000334032610 -1672.62063224689 -0.000031219259 -1672.62088168841 -0.000249441522 -1672.62087943045 0.000002257962 -1672.62088239522 -0.000002964771 -1672.62088237341 0.000000021809 -1672.62088241548 -0.000000042067 -1672.62088241795 -0.000000002476 -1672.62088241820 -0.000000000241 -1672.62088241828 -0.000000000082 -1672.62088242 17 1.666973550297e+03 -7.208169592342e+03 2.234307035420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.11601187e-01 -3.28318055e-02 -9.10389321e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 7 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 1 -0.015820702 0.012027310 0.032655018 -0.012518459 0.034169604 0.015557911 -0.010246737 0.004914942 0.020209167 0.020574805 -0.020927400 -0.063860657 -0.003932232 0.009842173 -0.007771137 -0.001410179 -0.004431118 -0.003606843 -0.003195049 0.004708832 -0.001955246 0.001775059 0.003946897 0.003400222 0.005008131 -0.001573408 0.001108303 0.000569304 0.000237712 -0.000954374 -0.000369868 -0.005941357 0.013240052 0.003855718 0.004119415 -0.001941334 0.004557253 0.002179137 -0.003286744 -0.002401666 -0.013804495 -0.000091796 -0.015486339 0.002466736 -0.010053418 -0.023417278 0.017075188 0.038185578 0.011064504 -0.017879157 -0.020234229 0.013773299 -0.020686697 -0.023278153 0.009336466 -0.001867681 0.007330368 -0.001577470 0.001373587 -0.000298736 0.002423949 -0.000805464 0.000829835 0.001725448 -0.001399941 0.000589732 0.003929715 0.000504919 0.002902130 -0.001473996 0.001242418 -0.000204388 0.001722090 -0.001411662 0.000438263 -0.000649428 -0.002572539 -0.000077610 0.002099570 -0.001051475 -0.000319669 0.000475810 -0.001214287 0.000839187 -0.001426851 0.000392973 0.000311776 0.005280195 -0.002221688 -0.001578014 0.002810443 0.000165850 -0.000273779 0.003043305 -0.006019113 -0.001300114 0.004711846 0.005394174 -0.001648609 -0.005786096 0.000911165 -0.003680235 0.004254524 -0.007966371 -0.000704494 -0.004261932 -0.004189547 -0.003453827 0.007625942 0.001042348 -0.001805901 0.002130476 0.004531974 0.004042299 -0.001118696 0.000621749 0.006364724 0.002023350 0.003183281 -0.000385558 -0.002002385 0.004390433 -0.002010846 -0.004486642 -0.003307522 0.000805571 -0.000780014 -0.000926212 0.003156408 -0.002409186 0.000754318 0.002809167 0.063860657 0.010561021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1672.64133701646 -1672.64134715138 -0.000010134917 -1672.64134707437 0.000000077011 -1672.64134717684 -0.000000102477 -1672.64134718562 -0.000000008773 -1672.64134718706 -0.000000001447 -1672.64134718727 -0.000000000203 -1672.64134718733 -0.000000000058 -1672.64134719 8 1.666189379805e+03 -7.164890018182e+03 2.213148998964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704621 -100.695635 -18.783633 -18.735226 -14.059334 -10.009602 -9.979014 -9.976900 -9.967351 -9.960072 -9.959283 -9.937519 -9.901753 -9.889777 -9.882609 -9.880618 -9.879400 -9.879370 -9.874713 -9.183285 -9.174242 -7.009034 -7.000046 -6.995536 -6.995134 -6.986403 -6.986130 -0.979544 -0.905376 -0.902467 -0.791361 -0.779819 -0.727486 -0.720736 -0.709110 -0.698136 -0.669289 -0.652597 -0.615298 -0.595286 -0.593155 -0.556000 -0.527838 -0.510410 -0.505365 -0.497529 -0.486298 -0.463709 -0.446265 -0.434513 -0.426962 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-0.25280 -0.03554 0.75522 0.34818 -0.89581 0.60724 1.93448 -0.28637 3.67267 -0.55111 0.02032 0.72636 -0.70883 -0.02729 0.00873 0.02865 0.04740 0.03462 -0.00692 -0.04720 -0.03063 -0.10317 -0.04411 -0.06399 -0.02600 0.00986 -0.02282 0.03526 -0.01339 -0.00230 0.00956 -0.00373 -0.01329 -0.01653 0.09215 -0.07365 -0.00329 0.10524 -0.00849 -0.00710 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|44 H 1S|2S 0.74383 1.22404 0.97398 1.01233 1.08266 0.92733 1.80189 1.79537 1.79009 0.22782 0.22827 0.22871 0.90769 0.82537 0.75785 0.95971 0.82865 0.73438 0.74383 1.22404 0.97398 1.01236 1.08306 0.92694 1.80296 1.78320 1.80118 0.22778 0.22920 0.22766 0.92083 0.67082 0.90041 0.98298 0.59528 0.94476 1.13240 0.85928 0.94805 0.91114 1.06302 1.19913 1.14936 0.26832 0.41637 0.34130 1.13251 0.85920 0.97084 0.85879 1.21775 1.07953 1.08501 0.43589 0.34614 0.31000 1.15913 0.83119 0.81622 0.68651 1.02588 1.09537 0.96671 0.14140 0.24808 0.10268 1.17431 0.81421 0.72336 0.62135 0.87870 0.89523 0.87763 0.12166 0.13701 0.11741 1.17429 0.81424 0.72379 0.61939 0.88620 0.90032 0.87205 0.11406 0.14785 0.10412 1.17432 0.81424 0.72494 0.61205 0.87911 0.89504 0.87553 0.11618 0.14492 0.11881 1.17430 0.81422 0.72665 0.60963 0.87274 0.89657 0.89156 0.09271 0.14673 0.14064 1.17431 0.81428 0.72469 0.60604 0.87998 0.89454 0.87405 0.13847 0.14726 0.10095 1.17443 0.81412 0.74423 0.64323 0.74571 0.84974 0.98313 0.04833 0.12760 0.19342 1.17427 0.81436 0.72498 0.68408 0.91546 0.90651 0.87633 0.22886 0.21453 0.15727 1.17433 0.81424 0.73615 0.63020 0.94802 0.87478 0.81615 0.18823 0.13064 0.06028 1.17432 0.81426 0.73579 0.62003 0.89371 0.93310 0.81253 0.15173 0.18087 0.07280 1.17444 0.81424 0.77110 0.41270 0.82212 0.80738 0.94979 0.04574 0.13824 0.12645 1.17463 0.81396 0.80306 0.23615 0.83854 0.81808 0.78861 0.09592 0.13249 0.06402 1.17447 0.81410 0.73531 0.77193 0.94806 0.86187 0.77233 0.24271 0.15123 0.10962 1.17448 0.81411 0.73711 0.76043 0.97399 0.69377 0.91474 0.25075 0.06812 0.14790 1.17423 0.81418 0.73892 0.52246 0.87011 0.87483 0.91915 0.11843 0.22686 0.14413 0.51344 0.29936 0.51356 0.30424 0.51267 0.28826 0.51356 0.28006 0.51333 0.29775 0.51338 0.29813 0.51206 0.27635 0.51073 0.29866 0.51418 0.29236 0.51420 0.29127 0.51610 0.26782 0.50752 0.25827 0.51094 0.27937 0.51147 0.27426 0.51093 0.27918 0.51079 0.22396 0.51060 0.23223 0.51158 0.23716 0.50972 0.24837 0.50998 0.22393 0.51091 0.22638 0.51028 0.19144 0.50884 0.20736 0.50865 0.22364 0.51066 0.22829 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O N 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 H -0.049971 -0.051266 -0.288366 -0.295660 -0.073170 -0.360871 -0.356304 -0.355147 -0.365755 -0.354573 -0.323927 -0.696645 -0.373016 -0.389137 -0.062205 0.234543 -0.581630 -0.535408 -0.403307 0.187198 0.182207 0.199067 0.206388 0.188919 0.188492 0.211593 0.190614 0.193460 0.194530 0.216083 0.234214 0.209690 0.214279 0.209886 0.265249 0.257169 0.251254 0.241904 0.266090 0.262704 0.298272 0.283794 0.267710 0.261052 0.00000 -7.73636867e-01 -3.38208978e-01 -8.59234484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9664 -0.8596 -2.1840 3.0619 -115.8571 -142.0495 -134.6622 6.2393 17.0324 -2.4875 14.9992 -11.1932 -3.8060 6.2393 17.0324 -2.4875 73.3492 -129.1942 -124.1846 73.9049 -97.0820 -85.6520 56.3930 -61.9797 -0.0400 -1.9179 -11892.7841 -2218.4613 -2900.6625 673.5644 1054.5213 586.8023 477.9764 931.2029 442.2565 -2454.8265 -2619.3444 -863.8017 119.4851 223.2616 234.8181 0 -1672.6413472 5.941E-9 7.737E-6 11.1515128,-8.3218813,-2.8296315,4.6387324,12.6631918,-1.8493696 C01 [X(C14H25Cl2N1O2)] -0.7736369 -0.338209 -0.8592345 @ -0.000003851 0.000008384 -0.000000004 0.000000594 0.000000381 -0.000007584 -0.000029234 -0.000001554 0.000002405 -0.000003416 0.000018625 0.000025851 0.000003832 0.000001191 0.000000120 0.000005529 0.000004179 0.000001645 -0.000008299 -0.000006681 0.000005177 -0.000001830 -0.000004007 0.000004731 0.000002288 0.000009925 -0.000003580 0.000000483 0.000002470 -0.000000782 0.000011611 0.000001513 -0.000011757 -0.000001485 -0.000005393 0.000005130 -0.000005902 -0.000003284 -0.000000874 0.000004770 -0.000002045 -0.000011674 0.000010307 -0.000010604 0.000011588 0.000034746 -0.000024643 -0.000008166 0.000005868 -0.000005920 -0.000026034 -0.000006803 -0.000019683 -0.000002520 -0.000020296 0.000009474 -0.000009947 -0.000001798 0.000002920 0.000003471 0.000002029 0.000003525 0.000004713 0.000001473 0.000001983 0.000006026 0.000000703 0.000003962 0.000000157 -0.000000654 0.000000529 -0.000000298 0.000001483 -0.000001037 0.000003627 0.000000357 0.000005460 0.000003643 -0.000003227 0.000001174 0.000004177 0.000001327 -0.000000097 0.000003799 -0.000000159 0.000001640 0.000000888 -0.000005645 0.000012140 0.000007249 -0.000001892 -0.000001638 0.000008493 0.000003212 -0.000001904 0.000002102 0.000001023 -0.000001468 0.000001306 0.000001087 -0.000002041 -0.000001617 0.000000572 -0.000000970 -0.000006470 0.000003160 0.000002043 -0.000001693 -0.000005240 -0.000002858 -0.000004244 -0.000000426 0.000000011 0.000003428 0.000001321 0.000000369 -0.000004263 -0.000002487 -0.000000585 0.000001187 -0.000005149 0.000002636 0.000001740 0.000004027 0.000000023 -0.000004038 0.000006422 -0.000003895 -0.000006863 -0.000000431 0.000005751 -0.000000248 285.0612999999998 AuxInfo=1/0/N:12,10,8,6,7,9,19,17,18,15,13,14,11,16,1,2,5,4,3/E:(8,9)(11,12)(15,16)/CRV:7.3,10.3,14.3,18.1/rA:44ClClOO1NCCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s9;s10;s5;s5;s5;s3s4;s1s13;s2s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000252876 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H25Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0612999999998 0 1 AuxInfo=1/0/N:12,10,8,6,7,9,19,17,18,15,13,14,11,16,1,2,5,4,3/E:(8,9)(11,12)(15,16)/CRV:7.3,10.3,14.3,18.1/rA:44ClClOO1NCCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s9;s10;s5;s5;s5;s3s4;s1s13;s2s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23386.inp" -scrdir="/scratch/" chk=000252876-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 000252876 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 35 35 16 16 14 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 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000040 0.078511 0.025508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.012790e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1612.9103028469 256 580 256 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:12,10,8,6,7,9,19,17,18,15,13,14,11,16,1,2,5,4,3/E:(8,9)(11,12)(15,16)/CRV:7.3,10.3,14.3,18.1/rA:44ClClOO1NCCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s9;s10;s5;s5;s5;s3s4;s1s13;s2s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.872863 0.000000 6.495336 7.392916 0.000000 7.258097 6.732422 2.353233 0.000000 4.143873 3.337017 4.833313 4.265032 0.000000 10.154852 9.146789 4.510662 5.089570 7.976637 0.000000 9.059169 8.342331 3.100463 3.588774 6.756902 1.545082 0.000000 10.751828 8.853882 5.525724 5.611917 8.194470 1.545255 2.579975 0.000000 8.748922 9.043269 2.482654 3.745849 7.000960 2.572595 1.544306 3.957226 0.000000 11.972877 9.955614 6.924704 7.154651 9.580746 2.582561 3.964252 1.545947 5.155134 0.000000 7.934399 8.679029 1.490368 2.796526 6.192900 3.954313 2.581277 5.160704 1.535118 6.503202 0.000000 12.744605 10.021684 8.044894 7.957628 10.093219 3.961185 5.156689 2.576728 6.497705 1.544055 7.737219 0.000000 2.799489 3.544493 5.196416 5.253409 1.477366 8.450142 7.317904 8.773936 7.408122 10.075345 6.664814 10.661629 0.000000 5.075987 2.832600 6.095054 5.078191 1.474448 8.934171 7.747860 8.956576 8.156673 10.328237 7.358193 10.659094 2.549127 0.000000 4.910826 4.280327 3.634545 2.888382 1.381017 6.852353 5.540762 7.162139 5.761411 8.615217 4.907924 9.226049 2.491628 2.463676 0.000000 6.239141 6.390785 1.411386 1.264049 3.768355 5.028065 3.547384 5.715446 3.458304 7.213946 2.477800 8.123410 4.459049 4.882021 2.442185 0.000000 1.887003 4.945998 5.452090 5.721125 2.476745 9.267983 8.031380 9.787111 7.844514 11.129531 6.892364 11.845892 1.540169 3.447357 3.237467 4.872827 0.000000 6.149419 1.889705 6.682517 5.527671 2.531892 8.758908 7.751520 8.522238 8.430069 9.793554 7.867066 9.918664 3.485663 1.535083 3.248352 5.456116 4.713618 0.000000 4.897601 5.254838 2.353800 2.442370 2.479762 5.968939 4.624079 6.527074 4.606018 7.970361 3.743513 8.779083 3.001446 3.784611 1.378100 1.463311 3.508446 4.500702 0.000000 9.880708 9.195375 4.639876 5.635885 8.104612 1.110511 2.181288 2.180360 2.804556 2.811209 4.250747 4.251796 8.387018 9.158764 7.075230 5.331383 9.188575 9.009163 6.097825 0.000000 11.027236 10.206278 5.082286 5.666075 8.896037 1.110801 2.181651 2.179351 2.797885 2.809728 4.225250 4.247464 9.399007 9.858894 7.709097 5.704437 10.130955 9.733951 6.783412 1.776558 0.000000 9.538630 8.491514 3.463024 3.250799 6.859152 2.184371 1.108887 2.810016 2.179381 4.255013 2.797702 5.274126 7.619263 7.706683 5.574789 3.602995 8.331072 7.685188 4.830562 3.099184 2.545743 0.000000 8.193756 7.264402 2.775540 3.211352 5.812234 2.179160 1.108009 2.814723 2.177648 4.256044 2.831676 5.281856 6.342263 6.806257 4.675456 2.988678 7.165833 6.764095 3.821124 2.531296 3.095553 1.772955 0.000000 10.038533 7.842379 5.354906 5.376779 7.433924 2.180878 2.809262 1.110166 4.250381 2.180252 5.295130 2.805352 7.979876 8.152610 6.514946 5.387873 9.093310 7.629686 5.986828 2.537044 3.095856 3.129158 2.588133 0.000000 11.167245 9.006139 5.740876 5.407611 8.288729 2.180342 2.808465 1.110199 4.244394 2.180079 5.273115 2.801466 9.036390 8.931395 7.197399 5.756039 10.043224 8.473116 6.682547 3.096098 2.534898 2.581739 3.141142 1.775302 0.000000 8.410606 9.084328 2.687631 4.445152 7.131083 2.819028 2.185857 4.261879 1.108084 5.293361 2.167233 6.697759 7.320128 8.388152 6.008997 3.868049 7.731314 8.679722 4.754047 2.594941 3.140720 3.098270 2.530792 4.457105 4.793609 0.000000 9.751031 10.114350 3.418539 4.502286 8.035411 2.801533 2.183630 4.243262 1.110615 5.269690 2.147317 6.672849 8.477013 9.162447 6.760905 4.388430 8.850755 9.440492 5.625147 3.127761 2.567331 2.544035 3.096207 4.783016 4.435381 1.779553 0.000000 12.715660 10.934519 7.304375 7.571779 10.354809 2.806402 4.248219 2.178271 5.265401 1.109417 6.665911 2.181899 10.878911 11.134629 9.307141 7.695981 11.852751 10.672144 8.592530 3.128702 2.576086 4.447879 4.785821 3.093811 2.535185 5.465005 5.143399 0.000000 11.738552 9.996138 7.007830 7.550586 9.684109 2.810409 4.251306 2.178406 5.274143 1.109316 6.686572 2.182191 10.019178 10.519387 8.790304 7.426143 11.060547 10.013952 8.064553 2.582224 3.133822 4.787838 4.444303 2.532738 3.093760 5.177154 5.450347 1.774666 0.000000 8.033031 9.453784 2.068038 3.628980 6.776383 4.760124 3.537649 6.087303 2.192610 7.341103 1.103940 8.652302 7.117606 8.003478 5.552413 3.211276 7.124463 8.657546 4.328064 4.933496 4.887118 3.800119 3.851999 6.281501 6.243406 2.523659 2.465680 7.418182 7.454114 0.000000 8.434396 8.765503 2.118854 2.302162 6.249614 4.251410 2.809606 5.275114 2.196368 6.684891 1.105208 7.810008 6.942153 7.258703 4.892578 2.510333 7.191953 7.744704 3.946419 4.791256 4.445247 2.571126 3.131048 5.455230 5.152773 3.099487 2.559287 6.805111 7.039353 1.811733 0.000000 13.134245 10.191344 8.233292 7.857062 10.210183 4.281497 5.312286 2.842293 6.711163 2.197669 7.850103 1.106576 10.917428 10.677803 9.294842 8.193386 12.097749 9.914577 8.936206 4.813937 4.467314 5.195535 5.502208 3.167008 2.613800 7.080365 6.828161 2.547929 3.108232 8.798693 7.766516 0.000000 13.651964 10.938319 9.013228 9.031795 11.124053 4.781569 6.097533 3.540687 7.352467 2.205279 8.665619 1.105739 11.637236 11.698554 10.282676 9.163811 12.828153 10.927833 9.807566 4.940829 4.936420 6.265446 6.271177 3.822051 3.818593 7.477450 7.450508 2.530513 2.531519 9.532913 8.781533 1.787613 0.000000 12.186443 9.172313 7.971558 7.838450 9.526865 4.285481 5.316420 2.843819 6.719622 2.198079 7.869474 1.106548 10.057315 10.032373 8.775950 7.940812 11.319619 9.199581 8.428497 4.477104 4.813670 5.492828 5.207819 2.619707 3.162988 6.860717 7.065071 3.108316 2.548216 8.830845 7.975562 1.785517 1.787463 0.000000 2.984327 2.918674 6.227062 6.192143 2.114400 9.197519 8.153528 9.394017 8.352268 10.631841 7.692134 11.102983 1.101861 2.611932 3.355899 5.462357 2.182732 3.299501 4.018495 9.105217 10.191671 8.460732 7.129032 8.520811 9.672070 8.236194 9.437978 11.498473 10.548601 8.181458 7.963240 11.376814 12.052231 10.411426 0.000000 2.945316 3.830896 4.679799 5.114898 2.123879 7.697425 6.663606 8.068281 6.740862 9.307163 6.159794 9.953452 1.104705 3.371005 2.676815 4.161495 2.180829 4.022532 2.738563 7.530564 8.665670 7.099203 5.670338 7.272231 8.440845 6.534942 7.830638 10.117805 9.166489 6.623881 6.578591 10.295529 10.892661 9.358036 1.774512 0.000000 4.721612 2.964573 6.912348 6.063900 2.113001 9.922346 8.740999 9.972717 9.074329 11.321089 8.234252 11.649466 2.625682 1.104125 3.341844 5.776158 3.274381 2.170237 4.568088 10.085082 10.860152 8.749465 7.783721 9.142907 9.990677 9.237227 10.093532 12.148064 11.460251 8.802533 8.187320 11.704129 12.671748 10.985855 2.361650 3.620475 0.000000 5.766975 3.793579 6.165619 4.818928 2.115650 9.105032 7.834804 9.144680 8.219095 10.573708 7.304919 10.910872 3.384923 1.109381 2.634590 4.855395 3.991375 2.142033 3.991792 9.444753 9.957053 7.649688 6.987894 8.426512 8.996521 8.579209 9.156503 11.312702 10.863972 7.936116 7.051668 10.827692 11.980228 10.356921 3.618659 4.212533 1.779953 0.000000 5.927179 4.586909 3.965090 2.508320 2.101331 6.856766 5.517418 7.051035 5.878778 8.541424 5.008454 9.066298 3.456187 2.590062 1.098723 2.586288 4.166855 3.181156 2.112619 7.244668 7.658717 5.334823 4.739234 6.457212 6.917935 6.312474 6.800038 9.194265 8.852545 5.736805 4.753135 9.005213 10.152187 8.655805 4.195111 3.732818 3.606798 2.365928 0.000000 2.430194 5.123175 6.267584 6.242535 2.802128 10.148244 8.861759 10.617454 8.702800 11.994639 7.661244 12.655526 2.207352 3.338398 3.715038 5.553335 1.100298 4.734355 4.250743 10.138204 10.999410 9.063968 8.008252 9.918335 10.795788 8.671513 9.685281 12.718067 11.983083 7.885722 7.846094 12.845449 13.660685 12.115461 2.533129 3.110336 2.904704 3.736606 4.459219 0.000000 2.432702 5.696661 4.669318 5.101789 2.773504 8.764907 7.459803 9.421072 7.114349 10.799149 6.055668 11.623914 2.206086 3.935393 3.054474 4.208930 1.099111 5.245244 3.002650 8.711818 9.552820 7.748440 6.692662 8.829836 9.659046 7.027822 8.069048 11.442588 10.753443 6.190216 6.364612 11.857520 12.615712 11.191625 3.111042 2.553515 3.987049 4.275340 3.963971 1.808916 0.000000 6.655020 2.427713 6.122943 4.845292 2.766069 7.815309 6.854029 7.506431 7.652638 8.780594 7.198576 8.884111 3.872175 2.200801 3.014485 4.887308 5.173422 1.100114 4.147818 8.128250 8.779616 6.740453 5.888515 6.629812 7.413993 7.963653 8.636251 9.646837 9.056192 8.071239 7.034700 8.844668 9.906840 8.194069 3.905942 4.178459 3.099739 2.578280 2.770580 5.357502 5.531379 0.000000 6.971245 2.427291 7.650766 6.296011 3.476085 9.623292 8.629812 9.291104 9.362805 10.540658 8.777445 10.552914 4.430238 2.190424 4.184616 6.367743 5.532838 1.101231 5.492999 9.935982 10.576611 8.471393 7.677336 8.407141 9.155405 9.674209 10.341403 11.415771 10.822748 9.578606 8.564970 10.470849 11.555269 9.818526 4.134009 5.063024 2.538931 2.450245 3.941687 5.376690 6.102800 1.812239 0.000000 4.194896 5.474993 2.472383 3.369196 2.847035 6.168795 4.932228 6.844655 4.727609 8.201231 3.962605 9.090848 2.797432 4.297240 2.186744 2.192004 3.154702 5.055766 1.092401 6.103537 6.997581 5.350937 4.122453 6.290269 7.159520 4.623343 5.770923 8.836204 8.149685 4.379848 4.428936 9.369627 10.067556 8.722927 3.828451 2.254907 4.906011 4.688764 3.118610 4.089743 2.620474 4.819623 6.102446 0.000000 C14H25Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:12,10,8,6,7,9,19,17,18,15,13,14,11,16,1,2,5,4,3/E:(8,9)(11,12)(15,16)/CRV:7.3,10.3,14.3,18.1/rA:44ClClOO1NCCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s9;s10;s5;s5;s5;s3s4;s1s13;s2s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2892580 0.1007438 0.0852721 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= 14878 NPrTT= 72103 LenC2= 11696 LenP2D= 34861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.15D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1672.23711593456 -1672.23046120142 0.006654733138 -1672.46805340669 -0.237592205264 -1671.63526300443 0.832790402254 -1672.56682918721 -0.931566182772 -1672.63856837892 -0.071739191710 -1672.64099232142 -0.002423942501 -1672.64122844870 -0.000236127281 -1672.64128362558 -0.000055176883 -1672.64133123529 -0.000047609707 -1672.64133056480 0.000000670489 -1672.64133180217 -0.000001237376 -1672.64133243107 -0.000000628891 -1672.64133255446 -0.000000123399 -1672.64133255757 -0.000000003107 -1672.64133255797 -0.000000000399 -1672.64133255805 -0.000000000082 -1672.64133256 17 1.666189398611e+03 -7.164889629406e+03 2.213148595390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652484 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= 650000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.21D+02 1.39D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 8.36D+01 2.15D+00. 132 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.01D-01 5.10D-02. 132 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 6.28D-05 6.21D-04. 65 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 5.86D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 7.04D-13 7.66D-08. 1 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.08D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 597 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.501 -25.286 188.391 -12.271 -6.007 168.512 335.906 -67.580 284.946 -30.436 -23.482 316.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3731.200S 2018-02-15T15:48:14.000+01:00 -100.70461 -100.69563 -18.78364 -18.73523 -14.05935 -10.00962 -9.97901 -9.97690 -9.96735 -9.96007 -9.95930 -9.93752 -9.90178 -9.88978 -9.88261 -9.88062 -9.87940 -9.87937 -9.87471 -9.18328 -9.17424 -7.00903 -7.00004 -6.99553 -6.99513 -6.98640 -6.98613 -0.97955 -0.90538 -0.90247 -0.79136 -0.77982 -0.72749 -0.72074 -0.70911 -0.69814 -0.66929 -0.65260 -0.61530 -0.59529 -0.59316 -0.55600 -0.52784 -0.51041 -0.50537 -0.49753 -0.48630 -0.46371 -0.44627 -0.43452 -0.42696 -0.41786 -0.41540 -0.40488 -0.39800 -0.38950 -0.38629 -0.38233 -0.37523 -0.36634 -0.35941 -0.35608 -0.35147 -0.34596 -0.34464 -0.33739 -0.32884 -0.31551 -0.30416 -0.30031 -0.29154 -0.27896 -0.27352 -0.27144 -0.27071 -0.26929 -0.26629 -0.26365 -0.26211 -0.26001 -0.23102 -0.21287 -0.19306 -0.06453 -0.04597 -0.03449 0.03724 0.05815 0.06522 0.07122 0.07601 0.08985 0.09064 0.09358 0.09425 0.10093 0.10439 0.11670 0.11975 0.12227 0.13213 0.13784 0.14542 0.14912 0.15075 0.15671 0.15896 0.16183 0.17030 0.17310 0.17915 0.18002 0.18471 0.18858 0.19019 0.19368 0.19983 0.20361 0.21352 0.21777 0.22401 0.22634 0.22830 0.23961 0.24543 0.25173 0.25331 0.25752 0.26579 0.26758 0.27933 0.28382 0.28410 0.29691 0.29938 0.30624 0.31259 0.31506 0.31926 0.32143 0.32578 0.33820 0.34397 0.34622 0.36376 0.36994 0.37205 0.37511 0.38427 0.38895 0.40094 0.40793 0.41368 0.42996 0.43716 0.44561 0.44935 0.45988 0.47387 0.47935 0.48962 0.49667 0.50597 0.52323 0.52924 0.54171 0.55017 0.56162 0.58111 0.59895 0.62242 0.67132 0.67958 0.69365 0.70213 0.70442 0.73179 0.74474 0.74920 0.76071 0.76909 0.80471 0.81796 0.82214 0.84854 0.85398 0.85777 0.86976 0.89017 0.89889 0.91092 0.92378 0.92803 0.94498 0.95449 0.97222 0.98732 0.99559 1.00840 1.01118 1.01884 1.03041 1.06674 1.07551 1.08116 1.08790 1.08884 1.10016 1.10877 1.12286 1.12511 1.14763 1.15747 1.16269 1.16526 1.17175 1.18318 1.20237 1.22206 1.24867 1.27196 1.29631 1.36345 1.37377 1.38155 1.49131 1.51242 1.71869 1.79042 5.88952 5.89831 5.89928 5.90122 5.91290 5.92484 8.63402 8.66167 22.33306 22.44804 22.47410 22.48758 22.52485 22.55256 22.56352 22.59684 22.60095 22.63415 22.66309 22.68085 22.69511 22.71157 31.48901 41.54643 41.57911 217.50627 217.53623 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O N 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 H -0.049973 -0.051305 -0.288346 -0.295639 -0.073078 -0.360881 -0.356351 -0.355199 -0.365739 -0.354530 -0.323989 -0.696667 -0.372945 -0.389043 -0.062306 0.234523 -0.581683 -0.535335 -0.403325 0.187204 0.182224 0.199075 0.206410 0.188941 0.188504 0.211596 0.190622 0.193461 0.194529 0.216096 0.234240 0.209689 0.214272 0.209891 0.265216 0.257126 0.251222 0.241891 0.266098 0.262704 0.298248 0.283760 0.267687 0.261108 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 Cl Cl O O N C C C C C C C C C C C C C C -0.049973 -0.051305 -0.288346 -0.295639 -0.073078 0.008546 0.049134 0.022246 0.036478 0.033459 0.126348 -0.062816 0.149396 0.104069 0.203791 0.234523 -0.020731 0.016111 -0.142216 0.00000 -6.19548332e-01 5.14821053e-01 -8.95687878e-01 2.31501078e+02 -2.52860001e+01 1.88391142e+02 -1.22708010e+01 -6.00678176e+00 1.68512140e+02 -10.5827 -3.1479 -0.0025 -0.0017 -0.0008 1.8137 6.9352 11.3662 17.6708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.1260 10.7557 17.2575 27.5252 33.4278 46.5601 54.5679 62.9276 76.9344 90.6094 92.5860 104.8433 112.6922 126.9130 143.1746 168.8940 206.2718 217.8668 227.6572 230.0107 246.7371 257.0994 295.5230 310.7805 354.6993 361.1574 381.1369 425.5908 471.4525 486.7009 515.0586 556.7541 607.0911 669.8854 678.4467 691.6369 719.0876 730.4626 769.4944 782.0828 802.5762 828.5059 846.5604 861.1572 889.9564 904.3536 912.6072 954.1481 957.7984 974.8191 986.7055 1002.7207 1005.6073 1033.8669 1044.7225 1045.8630 1057.0381 1075.5499 1083.5237 1105.6455 1121.6664 1133.3754 1148.5512 1155.9286 1195.1414 1208.5511 1219.5622 1224.5346 1242.7098 1257.0372 1261.8485 1279.8411 1282.8992 1284.4804 1293.6022 1295.3643 1297.2612 1305.1538 1334.4611 1345.6490 1353.2919 1354.4830 1359.2015 1363.4347 1369.2880 1387.8561 1413.3506 1437.0713 1446.8745 1454.2229 1458.6554 1461.0409 1461.6001 1463.2781 1471.4882 1476.9138 1479.9145 1486.7820 1491.2972 1600.7914 1651.7799 2948.3423 2954.7370 2965.5992 2966.5027 2970.9847 2976.4157 2980.0512 2985.9371 3001.6610 3009.1414 3018.8642 3026.4147 3029.8319 3049.2720 3052.8052 3063.1674 3066.7098 3067.7193 3069.6618 3083.8859 3096.3757 3114.3924 3141.0259 3149.1011 3174.9155 2.5650 5.8401 2.6958 7.0699 7.5070 6.0088 4.7907 7.2641 4.0203 2.6871 2.8985 2.1847 2.4979 2.6672 3.2657 3.6999 4.5765 3.3233 3.9192 1.1640 3.3615 3.3605 3.3755 3.2481 3.7029 2.8175 3.1764 2.6236 3.2182 2.7225 2.5584 3.5358 5.0934 5.0682 5.8701 5.8873 1.0771 1.1545 1.5463 1.1968 2.0871 1.7642 1.8594 1.9811 1.7992 2.0113 1.5903 2.7716 2.3883 1.2172 1.5411 3.6094 1.6320 1.7059 2.7620 3.0338 2.5630 2.3453 2.0110 2.3873 2.4136 1.7197 2.0379 1.2313 1.5885 1.7860 1.2724 1.3300 1.3045 1.2482 1.1623 1.1310 1.2923 1.0984 1.1660 1.3021 1.1770 1.2785 1.4144 1.3495 1.4079 1.5404 1.3572 1.5693 1.4917 1.2181 2.3154 1.0975 1.0829 1.0901 1.0973 1.0983 1.0876 1.0766 1.0766 1.0426 1.0807 1.0856 1.1151 9.9747 5.5094 1.0589 1.0588 1.0604 1.0589 1.0367 1.0608 1.0653 1.0969 1.0998 1.0694 1.0890 1.0630 1.1025 1.1034 1.0613 1.0566 1.0933 1.1008 1.0993 1.1082 1.1022 1.0913 1.1109 1.1114 1.0921 0.0000 0.0004 0.0005 0.0032 0.0049 0.0077 0.0084 0.0169 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