Gaussian 09 GINC-KIMIK2035 CBGUSER 000271142 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.19929999999988 0 1 AuxInfo=1/0/N:19,8,17,18,12,14,4,9,10,11,5,15,16,3,13,7,6,2,1/E:(3,4)(9,10)(12,13)/CRV:6.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.2/rA:46N2CCCCC3C3CC3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s6;s6;s7;s9;s7;s1s10;s1s11;s13;s13;s14;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10083.inp" -scrdir="/scratch/" chk=000271142.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 000271142 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 14 12 12 12 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 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 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 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 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 R44 R45 R46 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 16 3 4 5 6 7 20 21 8 22 23 9 24 25 10 11 12 14 26 27 28 13 29 15 30 16 31 32 33 34 17 18 19 35 36 37 38 39 40 41 42 43 44 45 46 1.3604 1.357 1.553 1.5557 1.5551 1.5329 1.5078 1.1102 1.1147 1.5253 1.1131 1.1076 1.4975 1.1126 1.1105 1.4071 1.4026 1.5004 1.3435 1.0964 1.0958 1.0975 1.3431 1.0894 1.4007 1.0878 1.4044 1.0871 1.104 1.0964 1.0976 1.4983 1.4979 1.4898 1.0912 1.0958 1.096 1.0975 1.0986 1.0983 1.0993 1.0964 1.0988 1.1008 1.1008 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 15 3 3 3 4 4 5 2 2 2 7 7 20 2 2 2 8 8 22 2 2 2 9 9 24 2 2 10 3 3 12 4 4 4 26 26 27 5 5 13 6 6 15 6 6 16 7 7 7 32 32 33 9 9 17 7 7 19 1 1 10 1 1 11 13 13 13 38 38 39 13 13 13 41 41 42 14 14 14 44 44 45 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 4 5 6 5 6 6 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 11 11 12 14 14 26 27 28 27 28 28 13 29 29 15 30 30 16 31 31 32 33 34 33 34 34 17 18 18 19 35 35 10 36 36 11 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.3121 111.5295 109.4058 110.883 108.0672 106.8065 110.0825 116.252 109.0565 107.9223 108.6043 108.5766 105.9489 114.0939 108.6867 109.3493 109.2683 109.2024 105.92 114.4655 108.4829 109.8241 109.6036 108.8601 105.1977 119.7577 122.7088 117.5042 116.2057 123.6741 120.0401 111.7719 111.0199 111.7389 107.5157 107.303 107.2528 123.7172 115.6734 120.6062 119.6559 120.5718 119.769 119.5145 121.3657 119.1182 110.7553 112.909 111.2019 107.2985 107.2465 107.1582 121.3847 122.9965 115.6187 125.7461 120.4248 113.8292 122.9226 115.8793 121.1981 123.0879 115.9696 120.9425 112.8254 111.0419 111.097 106.9953 107.191 107.4175 111.257 112.8104 111.0152 107.1396 107.2 107.1333 112.6148 110.7749 111.43 106.3761 107.6165 107.7638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 16 16 15 15 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 2 2 20 20 21 21 2 2 2 22 22 22 23 23 23 2 2 24 24 25 25 2 2 11 11 2 2 10 10 3 3 3 14 14 14 3 3 12 12 5 5 29 29 6 6 30 30 6 6 31 31 9 9 9 18 18 18 9 9 9 17 17 17 7 7 7 35 35 35 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 36 11 37 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 11 10 11 10 11 12 14 12 14 12 14 26 27 28 26 27 28 26 27 28 13 29 13 29 13 29 15 30 15 30 16 31 16 31 32 33 34 32 33 34 19 35 19 35 17 18 17 18 1 36 1 36 1 37 1 37 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 -0.1025 179.9129 0.0549 -179.8712 65.784 -57.3573 -172.0189 -53.7175 -176.8589 68.4795 -175.3218 61.5368 -53.1248 63.6497 -58.5487 -173.7414 -176.059 61.7426 -53.4501 -57.6458 -179.8442 64.9631 -71.8485 50.8859 165.3626 166.5384 -70.7272 43.7495 50.2372 172.9716 -72.5517 164.9678 -17.0517 -73.3273 104.6531 43.7614 -138.2582 -80.4981 102.7653 42.8784 -133.8582 157.6498 -19.0868 -58.2684 -178.3123 61.9997 63.6103 -56.4336 -176.1216 179.0425 58.9986 -60.6894 172.8141 -7.8324 50.6885 -129.958 -63.8769 115.4766 178.6598 -2.0016 0.5756 179.9141 -178.6426 0.9003 -0.6192 178.9237 61.1067 -178.5375 -58.0427 -122.0305 -1.6746 118.8202 -1.7919 178.1706 -178.4095 1.5531 179.333 -0.5569 0.01 -179.8799 -0.2215 179.7623 -179.5654 0.4184 0.3166 -179.7608 -179.2366 0.686 -1.504 -121.6165 118.8996 178.3936 58.2811 -61.2028 -55.4344 -175.8758 63.8637 124.6698 4.2285 -116.0321 15.465 -103.5273 136.5095 -164.4996 76.5081 -43.4552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 13133 LenP2D= 42206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.36D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00124 0.00130 0.00186 0.00231 0.00450 0.00698 0.00754 0.00879 0.01040 0.01375 0.01540 0.01573 0.01788 0.01890 0.01968 0.02003 0.02048 0.02068 0.02094 0.02138 0.02183 0.02341 0.03013 0.03157 0.03582 0.04080 0.04710 0.04996 0.05128 0.05405 0.05478 0.05632 0.05882 0.06643 0.06948 0.06981 0.07013 0.07098 0.07246 0.07307 0.07384 0.07612 0.08006 0.08933 0.09836 0.10334 0.12480 0.13171 0.13860 0.15143 0.15461 0.15795 0.15908 0.15978 0.15991 0.15998 0.16000 0.16003 0.16008 0.16014 0.16018 0.16030 0.16036 0.16056 0.16074 0.16124 0.16172 0.16210 0.16332 0.16708 0.16799 0.19661 0.21674 0.22012 0.22575 0.22803 0.22811 0.23187 0.23289 0.24126 0.24997 0.26753 0.27287 0.28104 0.28845 0.29011 0.29956 0.30353 0.31616 0.32149 0.32275 0.32412 0.32520 0.32588 0.32697 0.32832 0.32893 0.33066 0.33265 0.33369 0.33590 0.33624 0.33811 0.33855 0.33890 0.33940 0.33959 0.33978 0.34008 0.34082 0.34125 0.34128 0.34147 0.34207 0.34262 0.34509 0.34615 0.34918 0.35074 0.35285 0.35532 0.38878 0.41255 0.43398 0.45118 0.45296 0.45818 0.51124 0.52563 0.56767 0.59927 RFO step: Lambda=-1.98069405D-08. 1 2 0.00107561 0.00000060 0.00000035 0.00000001 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 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.58668 2.57857 2.98100 2.96604 2.96793 2.92637 2.89424 2.09427 2.09195 2.91675 2.09174 2.09432 2.87698 2.09351 2.09904 2.68872 2.68026 2.88410 2.58456 2.08609 2.08934 2.08754 2.57531 2.07888 2.66314 2.06976 2.67378 2.06529 2.08741 2.08696 2.09533 2.87169 2.87077 2.85726 2.08269 2.07160 2.07227 2.08618 2.09478 2.09562 2.08291 2.09549 2.09461 2.08069 2.09502 2.09352 2.02313 1.95217 1.91572 1.93308 1.87122 1.88499 1.90501 2.06547 1.88351 1.86936 1.87183 1.90621 1.85740 2.02510 1.88469 1.88482 1.92819 1.88807 1.84418 2.01242 1.87071 1.88637 1.93472 1.90794 1.84355 2.09419 2.16796 2.02101 2.04101 2.16803 2.06861 1.96119 1.92526 1.93957 1.87537 1.88007 1.87915 2.20132 2.02860 2.05261 2.10136 2.10879 2.07301 2.09720 2.11862 2.06736 1.97165 1.93913 1.93001 1.88118 1.85878 1.87881 2.11852 2.15570 2.00896 2.25137 2.03516 1.99635 2.16008 2.01844 2.10466 2.16356 2.01906 2.10056 1.95189 1.93965 1.93926 1.88422 1.88649 1.85864 1.97022 1.93304 1.93123 1.88593 1.88212 1.85682 1.97607 1.93736 1.92413 1.86665 1.89521 1.85976 0.00314 -3.13594 -0.00289 3.13817 0.95922 -1.16837 3.12117 -1.11550 3.04010 1.04645 3.06295 0.93536 -1.05828 1.11639 -1.05832 -3.04487 -3.06591 1.04257 -0.94398 -1.01514 3.09334 1.10679 -1.25433 0.90882 2.88850 2.90494 -1.21509 0.76459 0.86731 3.03046 -1.27305 3.08224 -0.06672 -1.05771 2.07651 0.97116 -2.17780 -1.54111 1.71534 0.59239 -2.43436 2.59851 -0.42824 -1.03575 -3.12793 1.07243 1.11642 -0.97576 -3.05859 3.12724 1.03506 -1.04777 2.96867 -0.21291 0.83954 -2.34203 -1.18571 1.91589 3.12807 -0.02186 -0.00675 3.12651 -3.12753 0.01564 0.00697 -3.13305 1.11157 -3.05500 -0.96977 -2.13809 -0.02146 2.06377 -0.02889 3.08470 -3.05395 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-0.00003 0.00007 0.00011 0.00013 0.00011 0.00015 0.00017 -0.00002 -0.00014 0.00007 -0.00006 -0.00018 0.00002 0.00036 0.00035 0.00033 0.00026 0.00024 0.00022 -0.00002 0.00001 0.00006 -0.00006 -0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00005 -0.00008 0.00006 -0.00009 0.00004 0.00001 -0.00001 0.00005 0.00001 0.00010 0.00004 -0.00006 -0.00005 -0.00005 0.00001 -0.00003 -0.00011 0.00016 0.00007 -0.00003 -0.00006 -0.00004 0.00002 0.00003 -0.00001 -0.00006 0.00011 0.00007 -0.00006 0.00006 -0.00006 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00006 0.00006 0.00005 0.00003 -0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00010 -0.00003 0.00004 -0.00006 0.00004 -0.00010 0.00004 0.00007 0.00000 -0.00005 0.00008 -0.00005 -0.00009 0.00007 -0.00001 0.00000 -0.00005 0.00007 0.00000 -0.00008 0.00018 0.00022 0.00018 0.00013 0.00017 0.00013 0.00009 0.00013 0.00009 -0.00011 -0.00015 -0.00015 -0.00011 -0.00016 -0.00016 -0.00005 -0.00010 -0.00010 -0.00030 -0.00031 -0.00036 -0.00033 -0.00035 -0.00039 -0.00030 -0.00032 -0.00037 -0.00059 -0.00059 -0.00062 -0.00062 -0.00057 -0.00057 -0.00005 -0.00041 -0.00007 -0.00043 -0.00003 -0.00039 -0.00135 -0.00129 -0.00128 -0.00126 -0.00119 -0.00118 -0.00131 -0.00124 -0.00123 0.00161 0.00168 0.00173 0.00180 0.00178 0.00185 -0.00010 -0.00011 -0.00010 -0.00011 0.00006 0.00014 0.00006 0.00014 0.00052 0.00047 0.00052 0.00085 0.00080 0.00085 0.00021 0.00028 -0.00015 -0.00008 -0.00017 -0.00008 -0.00024 -0.00015 0.00010 -0.00002 0.00011 -0.00001 -0.00001 0.00008 -0.00009 0.00000 -0.00013 -0.00006 -0.00002 -0.00022 -0.00015 -0.00011 -0.00027 -0.00032 -0.00021 -0.00018 -0.00023 -0.00012 0.00012 0.00001 0.00009 0.00005 -0.00006 0.00002 2.58666 2.57857 2.98106 2.96598 2.96789 2.92632 2.89424 2.09427 2.09196 2.91675 2.09176 2.09433 2.87699 2.09352 2.09903 2.68870 2.68028 2.88409 2.58452 2.08610 2.08935 2.08755 2.57532 2.07890 2.66316 2.06977 2.67378 2.06530 2.08744 2.08696 2.09532 2.87165 2.87077 2.85726 2.08271 2.07161 2.07227 2.08618 2.09480 2.09562 2.08289 2.09548 2.09465 2.08068 2.09505 2.09355 2.02315 1.95219 1.91567 1.93306 1.87128 1.88491 1.90508 2.06538 1.88355 1.86937 1.87182 1.90626 1.85741 2.02521 1.88473 1.88476 1.92815 1.88801 1.84419 2.01239 1.87060 1.88653 1.93479 1.90791 1.84350 2.09415 2.16798 2.02104 2.04099 2.16797 2.06872 1.96126 1.92520 1.93963 1.87531 1.88006 1.87914 2.20135 2.02858 2.05260 2.10134 2.10879 2.07302 2.09718 2.11861 2.06739 1.97159 1.93914 1.93003 1.88116 1.85880 1.87883 2.11852 2.15564 2.00902 2.25142 2.03519 1.99627 2.16008 2.01847 2.10464 2.16355 2.01907 2.10056 1.95188 1.93960 1.93936 1.88419 1.88653 1.85858 1.97026 1.93293 1.93126 1.88600 1.88212 1.85677 1.97615 1.93732 1.92405 1.86671 1.89519 1.85975 0.00310 -3.13586 -0.00289 3.13809 0.95939 -1.16815 3.12135 -1.11537 3.04027 1.04658 3.06304 0.93549 -1.05819 1.11628 -1.05847 -3.04502 -3.06603 1.04241 -0.94414 -1.01519 3.09324 1.10669 -1.25463 0.90850 2.88814 2.90461 -1.21544 0.76420 0.86701 3.03014 -1.27341 3.08165 -0.06731 -1.05833 2.07589 0.97060 -2.17837 -1.54116 1.71493 0.59232 -2.43479 2.59847 -0.42863 -1.03710 -3.12921 1.07115 1.11516 -0.97695 -3.05977 3.12594 1.03382 -1.04900 2.97028 -0.21123 0.84127 -2.34023 -1.18393 1.91775 3.12797 -0.02197 -0.00685 3.12639 -3.12747 0.01577 0.00703 -3.13291 1.11208 -3.05453 -0.96925 -2.13724 -0.02067 2.06461 -0.02868 3.08497 -3.05410 0.05956 3.12096 -0.02171 0.01977 -3.12289 0.00189 3.14073 -3.13152 0.00731 -0.00231 3.13992 3.13768 -0.00328 -0.01075 -2.11779 2.09911 3.13183 1.02479 -1.04149 -0.00729 -2.12468 2.10388 3.13329 1.01590 -1.03872 0.04290 -2.05685 2.16982 -3.07127 1.11217 -0.94435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.005177 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.360757e-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 R44 R45 R46 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 16 3 4 5 6 7 20 21 8 22 23 9 24 25 10 11 12 14 26 27 28 13 29 15 30 16 31 32 33 34 17 18 19 35 36 37 38 39 40 41 42 43 44 45 46 1.3688 1.3645 1.5775 1.5696 1.5706 1.5486 1.5316 1.1082 1.107 1.5435 1.1069 1.1083 1.5224 1.1078 1.1108 1.4228 1.4183 1.5262 1.3677 1.1039 1.1056 1.1047 1.3628 1.1001 1.4093 1.0953 1.4149 1.0929 1.1046 1.1044 1.1088 1.5196 1.5191 1.512 1.1021 1.0962 1.0966 1.104 1.1085 1.109 1.1022 1.1089 1.1084 1.1011 1.1086 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 15 3 3 3 4 4 5 2 2 2 7 7 20 2 2 2 8 8 22 2 2 2 9 9 24 2 2 10 3 3 12 4 4 4 26 26 27 5 5 13 6 6 15 6 6 16 7 7 7 32 32 33 9 9 17 7 7 19 1 1 10 1 1 11 13 13 13 38 38 39 13 13 13 41 41 42 14 14 14 44 44 45 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 4 5 6 5 6 6 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 11 11 12 14 14 26 27 28 27 28 28 13 29 29 15 30 30 16 31 31 32 33 34 33 34 34 17 18 18 19 35 35 10 36 36 11 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.9167 111.8509 109.7625 110.7572 107.2133 108.0019 109.1492 118.3427 107.9169 107.1065 107.248 109.218 106.4212 116.0299 107.9845 107.992 110.4774 108.1782 105.6637 115.3033 107.1838 108.0809 110.8515 109.3171 105.6279 119.9885 124.215 115.7953 116.941 124.2191 118.5227 112.3676 110.3093 111.1291 107.4507 107.7203 107.6672 126.1262 116.2304 117.6059 120.3991 120.8246 118.7746 120.1609 121.3879 118.4512 112.9671 111.1038 110.5812 107.7835 106.5005 107.6481 121.3823 123.5125 115.1052 128.9941 116.6061 114.3826 123.7636 115.6482 120.5881 123.9629 115.6836 120.3535 111.835 111.1336 111.1114 107.9577 108.0881 106.4922 112.8853 110.7548 110.6511 108.0558 107.8373 106.3879 113.2202 111.0027 110.2447 106.951 108.5874 106.5561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 16 16 15 15 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 2 2 20 20 21 21 2 2 2 22 22 22 23 23 23 2 2 24 24 25 25 2 2 11 11 2 2 10 10 3 3 3 14 14 14 3 3 12 12 5 5 29 29 6 6 30 30 6 6 31 31 9 9 9 18 18 18 9 9 9 17 17 17 7 7 7 35 35 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 15 15 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 10 36 11 37 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 11 10 11 10 11 12 14 12 14 12 14 26 27 28 26 27 28 26 27 28 13 29 13 29 13 29 15 30 15 30 16 31 16 31 32 33 34 32 33 34 19 35 19 35 17 18 17 18 1 36 1 36 1 37 1 37 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 0.1802 -179.6759 -0.1658 179.8039 54.959 -66.9427 178.8296 -63.9135 174.1847 59.9571 175.4942 53.5925 -60.6352 63.9645 -60.6372 -174.4581 -175.6637 59.7346 -54.0864 -58.163 177.2353 63.4143 -71.868 52.0715 165.4988 166.441 -69.6195 43.8078 49.693 173.6325 -72.9402 176.5995 -3.8228 -60.6025 118.9752 55.6435 -124.7788 -88.2988 98.2816 33.9412 -139.4783 148.8834 -24.5361 -59.344 -179.2169 61.4456 63.9661 -55.9069 -175.2444 179.1778 59.3048 -60.0326 170.0922 -12.1988 48.1024 -134.1886 -67.9364 109.7726 179.2253 -1.2522 -0.3869 179.1356 -179.1942 0.8958 0.3996 -179.5104 63.688 -175.0384 -55.5635 -122.5034 -1.2297 118.2452 -1.6555 176.74 -174.9784 3.4171 178.8279 -1.2389 1.1469 -178.9199 0.1026 179.952 -179.4296 0.4198 -0.1319 179.8998 179.7807 -0.1876 -0.6083 -121.3369 120.2715 179.4532 58.7246 -59.6669 -0.4023 -121.717 120.5557 179.5347 58.22 -59.5073 2.4515 -117.8491 124.316 -175.9734 63.726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 230.19929999999988 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0.25242 0.51348 0.27063 3.1012 -0.8630 -1.3176 3.4782 -131.5174 -115.0117 -114.1422 5.7831 2.9851 -3.5589 -11.2937 5.2121 6.0816 5.7831 2.9851 -3.5589 71.5771 10.9810 9.7616 -0.4285 -10.8848 -19.1478 -18.5954 1.7057 -5.5466 16.5595 -4135.7134 -2817.5495 -926.5700 5.5593 169.2061 -52.2698 -39.4951 40.7171 -33.8839 -1092.6651 -775.1448 -631.3631 -64.5238 21.7208 -1.9023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:19,8,17,18,12,14,4,9,10,11,5,15,16,3,13,7,6,2,1/E:(3,4)(9,10)(12,13)/CRV:6.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.2/rA:46N2CCCCC3C3CC3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s6;s6;s7;s9;s7;s1s10;s1s11;s13;s13;s14;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.439140 0.000000 5.242703 1.577476 0.000000 5.121773 1.569561 2.606724 0.000000 5.161092 1.570563 2.574978 2.527682 0.000000 2.891362 1.548567 2.572550 2.522679 2.541720 0.000000 6.753188 2.669850 1.531566 3.166894 3.207837 3.993441 0.000000 5.145151 2.640474 3.211907 1.543480 3.959397 3.060369 3.810815 0.000000 5.058609 2.613123 3.227168 3.920132 1.522432 2.979634 4.009679 5.215712 0.000000 2.450280 2.573907 3.907596 3.078122 3.058823 1.422809 5.221988 3.641715 3.428698 0.000000 2.453776 2.622935 2.922163 3.649055 3.707966 1.418334 4.448678 3.756680 3.789034 2.406734 0.000000 7.493713 3.535396 2.606353 3.383462 4.332057 4.810701 1.526200 3.545627 5.377539 5.977338 5.243630 0.000000 6.137436 3.910242 4.417115 5.094921 2.573215 4.313885 4.934257 6.480022 1.362795 4.580038 5.079784 6.345983 0.000000 7.670117 3.599858 2.563637 4.256860 3.593114 4.931772 1.367692 5.108736 4.087966 6.101478 5.394314 2.488641 4.670901 0.000000 1.368810 3.873578 5.025667 4.377657 4.383060 2.457581 6.444066 4.642024 4.460182 1.409272 2.753827 7.183528 5.504599 7.337485 0.000000 1.364518 3.907579 4.336364 4.783785 4.844096 2.455643 5.862480 4.731231 4.734627 2.748988 1.414904 6.612473 5.913775 6.787068 2.316942 0.000000 6.494037 5.105043 5.447998 6.429312 3.962090 5.209174 6.064781 7.718919 2.514632 5.428352 5.678736 7.548373 1.519634 5.705782 6.066097 6.284337 0.000000 7.370063 4.640707 5.204855 5.497803 3.099458 5.343438 5.360442 7.004208 2.539904 5.509507 6.309307 6.643341 1.519148 4.911006 6.559745 7.222713 2.564380 0.000000 7.694781 4.042690 3.181899 5.064822 3.609696 5.160137 2.599845 6.102362 3.529357 6.245566 5.558859 3.950723 3.773998 1.511998 7.394819 6.850447 4.554157 4.093947 0.000000 5.074170 2.189123 1.108239 2.879910 3.521024 2.735598 2.140196 2.911564 4.167263 4.114415 2.695496 2.663259 5.418325 3.336504 5.058930 4.038707 6.360275 6.281591 4.095525 0.000000 5.158620 2.177438 1.107010 3.536990 2.768264 2.779508 2.165025 4.206080 2.851307 4.113125 2.838679 3.474743 3.948925 2.706202 5.089574 4.171019 4.739279 4.946502 2.799065 1.774065 0.000000 6.191624 2.182108 2.825370 1.106900 2.722652 3.476578 2.809160 2.191561 4.212332 4.081805 4.572336 2.844678 5.227595 3.758685 5.428293 5.795531 6.654428 5.372577 4.728207 3.255984 3.808772 0.000000 5.026336 2.183205 3.545709 1.108269 2.674907 2.757703 4.158790 2.162847 4.038606 2.762945 4.059527 4.430307 5.110858 5.117920 4.041906 4.987190 6.459062 5.408644 5.771232 3.883223 4.341218 1.765193 0.000000 6.220309 2.173031 2.702487 2.800608 1.107840 3.482204 2.754347 4.261433 2.178485 4.108102 4.571267 3.850677 2.856753 2.877368 5.462406 5.809048 4.318150 2.952673 3.010210 3.743622 2.996568 2.537860 3.099533 0.000000 5.206723 2.187082 3.514284 2.596374 1.110764 2.867213 4.118666 4.069664 2.161109 2.865899 4.211865 5.041517 2.949172 4.550820 4.187269 5.169821 4.351364 3.197862 4.616993 4.343357 3.819977 2.842105 2.268159 1.767512 0.000000 5.580649 2.932236 2.918926 2.213086 4.364782 3.460729 3.361383 1.103909 5.530173 4.348641 3.842876 2.871579 6.808735 4.720309 5.301906 4.913538 7.993471 7.392329 5.835393 2.350705 3.933151 2.591232 3.103776 4.538487 4.716840 0.000000 5.980148 3.582220 4.191965 2.188464 4.715208 4.060246 4.542014 1.105631 6.079551 4.419941 4.818918 4.002952 7.278666 5.794066 5.378534 5.700707 8.590196 7.639269 6.890751 3.925164 5.230963 2.510336 2.497128 4.900852 4.653355 1.781310 0.000000 4.276702 2.929323 3.640653 2.198156 4.306804 2.749855 4.560298 1.104681 5.376295 3.133667 3.258342 4.466929 6.689151 5.860713 3.872666 3.971175 7.806620 7.376974 6.702934 3.210722 4.469346 3.112961 2.513746 4.844597 4.352639 1.783614 1.784399 0.000000 4.295056 2.726326 3.179907 4.206105 2.237966 2.594315 4.264732 5.271871 1.100095 3.152826 3.045010 5.634961 2.111124 4.487680 3.947806 3.866821 2.683449 3.517808 3.922221 3.926370 2.583864 4.700199 4.403613 3.040419 2.901422 5.510822 6.241896 5.250441 0.000000 3.417085 2.787118 4.315949 2.958417 2.880603 2.195690 5.423546 3.776237 3.462792 1.095272 3.418146 6.134612 4.458149 6.226942 2.161406 3.842473 5.464405 5.120052 6.390822 4.684459 4.632422 3.830418 2.293996 3.855480 2.302367 4.645461 4.362263 3.455807 3.516230 0.000000 3.414327 2.879419 2.552088 3.970703 4.042799 2.195631 3.997764 3.978557 4.097911 3.420028 1.092905 4.778206 5.360587 4.919051 3.844508 2.160970 5.917061 6.594393 5.129981 2.120460 2.343208 4.737802 4.618958 4.718487 4.758062 3.756400 5.072862 3.658680 3.349893 4.359926 0.000000 7.337007 3.393175 2.948903 2.760567 4.238176 4.666143 2.205697 2.828891 5.503961 5.654537 5.293230 1.104611 6.519419 3.256624 6.889071 6.610349 7.833727 6.728491 4.666683 2.983983 3.983027 2.119423 3.727626 3.814829 4.729404 2.338898 3.072770 3.868943 5.832961 5.685429 5.025802 0.000000 8.571375 4.492658 3.546999 4.307364 5.060418 5.845396 2.182353 4.536529 6.067710 6.989955 6.300761 1.104369 6.882719 2.582722 8.232882 7.682535 8.082720 7.004626 4.086392 3.699959 4.285550 3.581945 5.287281 4.385846 5.758853 3.885281 4.848306 5.509973 6.424371 7.074840 5.796524 1.784646 0.000000 7.418912 3.957601 2.854876 3.864274 5.014708 4.976007 2.179106 3.625738 5.958930 6.220395 5.133287 1.108802 7.022402 3.209722 7.291134 6.428107 8.122754 7.490993 4.577899 2.476534 3.653958 3.575072 4.958076 4.706472 5.760243 2.692210 4.130677 4.404487 6.028131 6.538259 4.525841 1.773513 1.786491 0.000000 8.713960 4.538286 3.532584 4.945487 4.506186 5.937340 2.106033 5.715120 5.086826 7.081964 6.423329 2.615237 5.550440 1.102111 8.352121 7.826733 6.593467 5.569343 2.208314 4.176800 3.775304 4.259312 5.804754 3.647347 5.368102 5.263109 6.255644 6.575334 5.560875 7.137958 5.916902 3.405368 2.225541 3.384289 0.000000 2.091508 4.754458 6.022000 5.090375 5.078437 3.454450 7.389143 5.375708 5.143073 2.181764 3.849809 8.102818 6.038837 8.254427 1.096246 3.295543 6.552031 6.983735 8.280758 6.099800 6.109201 6.111394 4.551047 6.152448 4.677443 6.148089 5.969305 4.591143 4.731928 2.494398 4.939800 7.725143 9.135684 8.261092 9.251994 0.000000 2.088411 4.803084 4.963311 5.708784 5.782706 3.451305 6.457160 5.511845 5.567211 3.845353 2.184631 7.172492 6.699359 7.356717 3.296938 1.096599 6.913278 8.075871 7.389184 4.526014 4.690666 6.689142 6.004856 6.698703 6.198347 5.534663 6.483009 4.738264 4.610414 4.938260 2.489766 7.271397 8.225553 6.848573 8.382896 4.170611 0.000000 5.814313 5.021128 5.281555 6.460761 4.165350 4.859714 6.106616 7.602696 2.643569 5.132559 5.080250 7.595388 2.185391 5.891627 5.590306 5.544926 1.103958 3.520121 4.788170 6.062157 4.457126 6.830896 6.552857 4.696521 4.647473 7.824886 8.550769 7.567765 2.338415 5.377914 5.295712 7.923257 8.222982 8.031842 6.863909 6.138389 6.065112 0.000000 6.834185 5.836990 6.374168 7.058755 4.611273 5.829936 7.024007 8.380662 3.253512 5.796307 6.371837 8.473964 2.180085 6.696503 6.314696 6.828716 1.108509 2.838647 5.580088 7.279835 5.732862 7.313762 6.929983 5.020207 4.763654 8.763273 9.200587 8.414365 3.462567 5.715406 6.742623 8.672058 9.017993 9.083125 7.558997 6.626418 7.489139 1.789445 0.000000 7.448957 5.760342 5.860578 7.098296 4.616336 6.030014 6.268542 8.396991 3.247693 6.401227 6.427856 7.774727 2.180145 5.680762 7.089136 7.114125 1.108956 2.845567 4.347253 6.800910 5.084093 7.200032 7.231000 4.752453 5.122486 8.570400 9.271718 8.573186 3.462737 6.452526 6.511075 8.175712 8.186366 8.365110 6.467681 7.625472 7.668060 1.791287 1.776662 0.000000 7.403499 4.205122 4.859532 4.800178 2.666353 5.124145 4.865084 6.336689 2.702926 5.303416 6.238169 5.993889 2.196602 4.511883 6.494829 7.253326 3.527130 1.102227 4.015473 5.934652 4.835929 4.537840 4.686016 2.290084 2.633345 6.762154 6.865358 6.817069 3.794419 4.794298 6.532746 5.959923 6.323536 6.916778 5.087852 6.926922 8.169838 4.367264 3.855292 3.856366 0.000000 8.256725 5.347750 5.640251 6.244209 3.879060 6.159106 5.578138 7.731455 3.271821 6.477817 7.020842 6.880304 2.175167 4.864671 7.535273 7.992681 2.829017 1.108885 3.856635 6.738757 5.297804 5.998392 6.281116 3.514258 4.151759 8.004610 8.375358 8.179849 4.171048 6.155874 7.165773 7.096078 7.097163 7.745610 5.391957 8.014929 8.776283 3.843268 3.185960 2.659818 1.789465 0.000000 7.687320 5.408228 6.151507 6.175845 3.853965 5.941582 6.396385 7.688950 3.264037 5.859946 6.948496 7.640922 2.173502 6.005048 6.792318 7.719585 2.836893 1.108419 5.197375 7.199758 5.904943 6.112218 5.909265 3.851479 3.680903 8.186080 8.271704 7.988257 4.157053 5.357995 7.355982 7.640746 8.023304 8.494317 6.648524 7.053203 8.600759 3.843647 2.661221 3.211509 1.786608 1.775324 0.000000 6.771959 3.545175 2.810099 4.819634 3.112148 4.417725 2.807531 5.867552 2.709501 5.481758 4.730249 4.309861 3.071471 2.193446 6.534084 5.945062 3.740218 3.769755 1.101056 3.742386 2.135537 4.721589 5.464097 2.846849 4.170526 5.678354 6.761882 6.305938 2.921227 5.725658 4.360596 4.948639 4.693543 4.823314 3.134195 7.426468 6.474164 3.816638 4.811162 3.672126 3.866474 3.715387 4.833804 0.000000 8.197709 4.456624 3.924318 5.368483 3.652692 5.635485 3.301766 6.580831 3.549712 6.545561 6.229749 4.570547 3.456047 2.171820 7.745280 7.493992 4.304357 3.389707 1.108639 4.935934 3.635061 4.926740 5.919402 2.895064 4.502123 6.454349 7.284615 7.223150 4.190503 6.520953 5.949086 5.135661 4.602973 5.356935 2.597902 8.537280 8.122810 4.787209 5.222160 4.016226 3.299616 2.982935 4.471170 1.775721 0.000000 8.440909 5.017889 3.966487 6.065718 4.681680 6.041364 3.324355 6.990192 4.450534 7.188277 6.253605 4.530466 4.580357 2.161643 8.265863 7.502186 5.096821 4.922561 1.107845 4.729334 3.458800 5.728577 6.826897 4.118011 5.705646 6.604213 7.793543 7.577123 4.705817 7.411367 5.687062 5.391916 4.517917 5.015040 2.527589 9.184886 7.916749 5.263514 6.145795 4.691371 4.966136 4.507325 5.999222 1.793674 1.776616 0.000000 0.3886594 0.3085642 0.2105359 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= 239 240 241 241 241 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 13055 LenP2D= 41750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.99D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 240 240 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -755.305062438327 -755.471170714587 -0.166108276260 -755.730965762837 -0.259795048250 -755.727182371391 0.003783391446 -755.743534649747 -0.016352278356 -755.744821201130 -0.001286551383 -755.744874463637 -0.000053262507 -755.744879952659 -0.000005489022 -755.745175500822 -0.000295548162 -755.745175751070 -0.000000250248 -755.745176111863 -0.000000360793 -755.745176456515 -0.000000344652 -755.745176472582 -0.000000016068 -755.745176473500 -0.000000000918 -755.745176473737 -0.000000000237 -755.745176473757 -0.000000000020 -755.745176473813 -0.000000000056 -755.745176474 17 7.524591008487e+02 -4.738877122659e+03 1.737723282300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22008908e+00 -3.39541665e-01 -5.18383716e-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 45 46 7 6 6 6 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 1 1 1 -0.010599672 0.004661934 0.003987528 0.000198076 0.003820883 -0.006624085 -0.001656261 0.002563393 0.013625400 0.004923192 -0.001322458 -0.007858671 0.003073160 -0.004330078 -0.007017702 0.009987248 -0.002494827 -0.002783300 -0.008030979 -0.012115063 -0.004016129 -0.004039152 -0.004500821 -0.001056567 -0.006354053 -0.008421916 0.001082561 -0.002392325 0.003244351 -0.003469282 -0.002291648 -0.002548713 0.006077979 0.002020873 -0.006633029 -0.007794008 0.001725605 0.012921421 0.006958967 0.011776465 0.008270116 0.006691608 -0.003611673 0.002154144 -0.001726590 -0.003456424 -0.000417661 0.003221396 -0.002596383 0.004374217 0.006570247 0.004389325 -0.001876003 -0.007468901 -0.000223974 0.009028149 0.006607382 0.001784949 0.000705446 -0.000775394 -0.003131691 -0.003640332 -0.004300955 -0.007215783 0.006277577 -0.001258689 -0.000696328 0.001511287 0.000807282 -0.003140914 -0.000736496 -0.000848923 -0.000511444 -0.002181415 -0.001576766 0.001991752 -0.003990970 0.003078685 -0.000417025 -0.004055198 -0.004782825 -0.003854058 0.001659265 0.001006323 -0.002144741 0.003999171 0.005843511 0.000884628 0.002180604 -0.003597201 0.001659589 -0.001577855 0.002749114 0.002697180 -0.005929656 0.001309752 0.005804338 0.000095034 0.000231337 -0.004414893 -0.004960992 0.002646039 0.003194845 -0.006127563 -0.004004646 -0.000027803 0.000238550 -0.000139864 -0.000250142 -0.000091316 0.000238092 -0.003439408 -0.001975279 0.003138733 0.000424174 0.005990835 -0.002887225 0.006754070 0.002221522 0.001498185 0.003111564 -0.005008960 -0.002377920 0.001959067 0.004416310 0.001595857 -0.002040308 -0.000904452 -0.006102982 0.000683691 0.001722621 0.000416012 0.002090423 0.004081822 -0.000627146 0.005402867 -0.000297601 0.003713781 0.013625400 0.004551522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.758770059576 -755.758792721689 -0.000022662113 -755.758792687680 0.000000034009 -755.758792779965 -0.000000092285 -755.758792793222 -0.000000013258 -755.758792794387 -0.000000001165 -755.758792794442 -0.000000000055 -755.758792794488 -0.000000000046 -755.758792794 8 7.516031419589e+02 -4.683722599384e+03 1.710673828072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.993047 -9.931996 -9.931394 -9.928680 -9.926492 -9.910337 -9.910258 -9.905336 -9.903167 -9.897290 -9.896975 -9.895540 -9.892912 -9.887501 -9.886050 -9.885837 -9.884690 -9.883190 -9.882231 -0.858978 -0.773071 -0.729887 -0.729353 -0.701831 -0.688214 -0.668940 -0.657996 -0.634330 -0.620903 -0.599737 -0.574986 -0.565198 -0.561244 -0.549567 -0.504806 -0.461503 -0.456062 -0.449778 -0.428645 -0.423050 -0.413709 -0.403753 -0.402862 -0.390312 -0.385363 -0.380502 -0.379579 -0.370193 -0.369211 -0.359326 -0.352725 -0.345477 -0.341564 -0.336529 -0.332493 -0.330608 -0.322602 -0.319430 -0.317799 -0.309145 -0.305100 -0.296827 -0.288977 -0.284829 -0.280567 -0.273296 -0.242665 -0.236140 -0.201107 -0.196973 -0.195467 -0.057294 -0.046877 -0.011165 -0.008366 0.069581 0.072521 0.079447 0.084015 0.090013 0.098661 0.104308 0.108100 0.112906 0.118573 0.124800 0.126721 0.132250 0.135479 0.137234 0.143731 0.146061 0.148628 0.152422 0.154061 0.160040 0.163415 0.168397 0.171492 0.175336 0.184067 0.184311 0.189372 0.190382 0.200082 0.201188 0.204499 0.208838 0.215035 0.219736 0.221853 0.227420 0.234379 0.238029 0.242916 0.252669 0.256183 0.263078 0.269900 0.277138 0.279182 0.288677 0.289656 0.301741 0.306414 0.309599 0.313915 0.319930 0.331882 0.334671 0.343212 0.344108 0.351599 0.354237 0.362638 0.371275 0.373454 0.378924 0.393769 0.395887 0.400579 0.409749 0.413091 0.417760 0.429122 0.432476 0.434504 0.448095 0.454660 0.461272 0.471336 0.484369 0.489615 0.492805 0.499540 0.510818 0.519338 0.522578 0.540139 0.549611 0.564863 0.570839 0.586865 0.594144 0.607433 0.617212 0.619647 0.629088 0.639433 0.650784 0.654589 0.677183 0.684677 0.706161 0.731298 0.750005 0.773016 0.811837 0.836396 0.859738 0.875707 0.887424 0.902031 0.917794 0.940963 0.947160 0.957970 0.965034 0.968169 0.984579 1.005929 1.020157 1.022843 1.041969 1.053612 1.060638 1.075252 1.082708 1.097115 1.101869 1.110896 1.111384 1.129458 1.141235 1.152476 1.161924 1.178351 1.188380 1.194127 1.202524 1.225847 1.242511 1.259973 1.274686 1.292357 1.314715 1.327250 1.335480 1.352962 1.380454 1.404842 1.428434 1.482221 1.528334 1.563284 22.353846 22.424508 22.477312 22.525088 22.571127 22.606925 22.609896 22.619092 22.638123 22.651112 22.666351 22.670838 22.682439 22.715779 22.721087 22.745754 22.760169 22.788609 31.515796 22.046743 15.955015 15.955156 15.954968 15.959206 15.953215 15.953567 15.957252 15.957281 15.956026 15.957422 15.956394 15.956420 15.956092 15.955200 15.955814 15.956369 15.956170 15.956872 1.823888 1.398881 1.483958 1.491873 1.547440 1.643386 1.374178 1.392210 1.407357 1.353169 1.423703 1.454400 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1.632952 2.029146 2.296059 1.956415 2.391438 1.795671 2.151961 1.944525 1.956043 2.431514 1.807810 2.026110 2.125287 1.852323 2.036448 2.273195 2.110748 2.325656 2.191977 2.082461 2.185201 2.912503 2.304679 2.430503 2.547936 2.446943 2.329344 2.045642 2.189213 2.104998 2.089398 2.014472 2.146403 2.162497 2.012683 2.300429 2.526090 2.442414 3.012057 2.928311 2.698498 2.864587 2.855972 3.078487 2.946661 2.871815 2.962597 2.905256 2.963454 2.878445 2.885810 2.940113 2.798984 2.739140 2.813950 2.820159 2.634874 2.746985 2.704953 2.633518 2.730228 2.610051 2.799647 2.750555 2.644062 2.721028 2.761900 2.743225 2.780792 2.676487 2.747952 2.753973 2.938927 2.669731 2.680137 2.826659 2.941519 2.763847 2.866615 2.932523 3.148535 3.324761 3.202379 57.407954 57.405938 57.405971 57.407601 57.409348 57.400765 57.395025 57.391305 57.384950 57.399764 57.402400 57.385511 57.399747 57.399211 57.395549 57.389146 57.393829 57.401372 80.070131 7.516031419589D+02 PT15942S 2018-03-16T07:29:53.000+01:00 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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 45 H 1S 2S 46 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|45 H 1S|2S|46 H 1S|2S 1.15981 0.83031 0.89514 0.74311 1.09880 0.87470 0.93554 0.27419 0.22510 -0.03950 1.17441 0.81378 0.71962 0.58672 0.84057 0.85731 0.85674 -0.00835 -0.00142 -0.10198 1.17426 0.81403 0.71519 0.74384 0.87825 0.91085 0.88290 0.16859 0.17334 0.17479 1.17431 0.81414 0.72089 0.66618 0.90849 0.87348 0.86773 0.14908 0.10552 0.16618 1.17428 0.81408 0.72040 0.68746 0.91354 0.86460 0.88961 0.20469 0.10824 0.15229 1.17447 0.81382 0.75646 0.44245 0.87749 0.77742 0.90153 -0.07013 0.10781 -0.20212 1.17446 0.81400 0.75200 0.38191 0.90115 0.86464 0.77945 -0.16166 -0.11808 0.14719 1.17423 0.81432 0.72085 0.71001 0.90623 0.88608 0.91857 0.20347 0.17547 0.22281 1.17442 0.81398 0.75071 0.49277 0.85562 0.87325 0.86274 0.14511 0.06171 0.24558 1.17435 0.81399 0.75052 0.54143 0.89364 0.80878 0.92381 0.02080 0.17202 0.20885 1.17435 0.81398 0.74848 0.57567 0.89854 0.81370 0.91502 0.04275 0.23487 0.11930 1.17422 0.81425 0.72296 0.74962 0.93069 0.87414 0.91654 0.26837 0.16878 0.23172 1.17445 0.81405 0.75115 0.41339 0.83121 0.88118 0.83553 0.04100 -0.00884 -0.08972 1.17445 0.81407 0.74841 0.54901 0.92371 0.87517 0.77930 0.11409 0.11396 0.26045 1.17443 0.81412 0.76557 0.51769 0.90318 0.80670 0.87114 0.19046 0.21672 0.11669 1.17443 0.81410 0.76463 0.52048 0.87868 0.78007 0.92106 0.17893 0.19964 0.14320 1.17423 0.81430 0.72493 0.72719 0.92218 0.89768 0.90049 0.23935 0.19511 0.19921 1.17421 0.81429 0.72337 0.73674 0.90071 0.92746 0.89789 0.19930 0.25517 0.18867 1.17420 0.81429 0.72414 0.72001 0.93248 0.88629 0.90815 0.23916 0.15114 0.19982 0.51412 0.29003 0.51365 0.26170 0.51564 0.26590 0.51600 0.28613 0.51106 0.24507 0.51149 0.28846 0.51389 0.25601 0.51070 0.27396 0.51021 0.25409 0.51571 0.24576 0.51565 0.25944 0.51733 0.23697 0.51301 0.24921 0.51164 0.26403 0.50909 0.27210 0.51707 0.27929 0.51703 0.24668 0.51707 0.24738 0.51131 0.25677 0.50773 0.27566 0.50779 0.27818 0.51390 0.23820 0.50734 0.27561 0.50729 0.26930 0.51159 0.23558 0.50759 0.26859 0.50822 0.27256 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 45 46 N C C C 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 H H H 0.002799 0.262616 -0.636056 -0.445991 -0.529173 0.420808 0.464956 -0.732043 -0.275898 -0.308188 -0.336654 -0.851289 0.356599 -0.352622 -0.376703 -0.375216 -0.794665 -0.817812 -0.749683 0.195849 0.224647 0.218451 0.197868 0.243862 0.200050 0.230101 0.215337 0.235704 0.238530 0.224911 0.245698 0.237783 0.224334 0.218811 0.203644 0.236285 0.235547 0.231921 0.216616 0.214036 0.247897 0.217052 0.223405 0.252831 0.223820 0.219226 0.00000 1.26092977e+00 -2.71332855e-01 -4.59952241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2050 -0.6897 -1.1691 3.4805 -131.7990 -115.2323 -113.2521 5.4725 3.8604 -2.6740 -11.7045 4.8622 6.8424 5.4725 3.8604 -2.6740 80.9199 11.8540 12.8665 7.4200 -8.0721 -21.8705 -21.3577 2.5735 -4.2935 13.4692 -4285.9621 -3038.7446 -896.1184 31.6741 183.4133 -18.3140 -57.2855 17.4084 -47.2300 -1163.3871 -785.6948 -668.9030 -64.7454 18.3419 1.6822 0 -755.7587928 8.022E-9 9.807E-6 -8.7020451,3.6149118,5.0871333,4.0687066,2.870086,-1.9880419 C01 [X(C18H27N1)] 1.2609298 -0.2713329 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-0.000000010 0.000000603 -0.000005014 -0.000001230 -0.000002658 0.000004292 0.000001271 -0.000006736 0.000012191 -0.000001014 0.000003633 0.000003800 0.000007272 -0.000000812 0.000001553 0.000002704 0.000002134 -0.000015768 0.000001744 -0.000000420 -0.000005308 -0.000001649 0.000002110 -0.000011939 0.000011721 0.000004005 -0.000011550 0.000000783 0.000000799 0.000005237 0.000004330 -0.000004489 0.000005078 -0.000001968 -0.000000738 0.000003585 -0.000003195 0.000007089 0.000001425 -0.000001261 0.000007135 0.000001023 -0.000006934 0.000018545 0.000003450 -0.000008560 0.000016897 0.000009761 -0.000003069 0.000021498 -0.000000701 0.000007489 -0.000003109 0.000001938 0.000005671 -0.000004505 -0.000009126 0.000004570 -0.000008209 0.000003092 230.19929999999988 AuxInfo=1/0/N:19,8,17,18,12,14,4,9,10,11,5,15,16,3,13,7,6,2,1/E:(3,4)(9,10)(12,13)/CRV:6.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.2/rA:46N2CCCCC3C3CC3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s6;s6;s7;s9;s7;s1s10;s1s11;s13;s13;s14;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000271142 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:19,8,17,18,12,14,4,9,10,11,5,15,16,3,13,7,6,2,1/E:(3,4)(9,10)(12,13)/CRV:6.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.2/rA:46N2CCCCC3C3CC3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s6;s6;s7;s9;s7;s1s10;s1s11;s13;s13;s14;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11710.inp" -scrdir="/scratch/" chk=000271142-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271142 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 14 12 12 12 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 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 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 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 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| 0.000321 0.000076 0.078072 0.025528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.656894e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.6868110790 244 564 244 71 71 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 46 46 46 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 0 0 230.19929999999988 AuxInfo=1/0/N:19,8,17,18,12,14,4,9,10,11,5,15,16,3,13,7,6,2,1/E:(3,4)(9,10)(12,13)/CRV:6.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.2/rA:46N2CCCCC3C3CC3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s6;s6;s7;s9;s7;s1s10;s1s11;s13;s13;s14;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.439141 0.000000 5.242702 1.577476 0.000000 5.121773 1.569560 2.606724 0.000000 5.161091 1.570563 2.574978 2.527682 0.000000 2.891362 1.548568 2.572549 2.522679 2.541720 0.000000 6.753188 2.669850 1.531566 3.166894 3.207837 3.993441 0.000000 5.145151 2.640474 3.211907 1.543480 3.959397 3.060369 3.810816 0.000000 5.058609 2.613123 3.227168 3.920132 1.522433 2.979634 4.009679 5.215712 0.000000 2.450279 2.573907 3.907596 3.078123 3.058823 1.422810 5.221989 3.641715 3.428698 0.000000 2.453776 2.622936 2.922163 3.649055 3.707966 1.418334 4.448678 3.756679 3.789034 2.406734 0.000000 7.493712 3.535396 2.606353 3.383461 4.332057 4.810701 1.526200 3.545627 5.377539 5.977338 5.243630 0.000000 6.137437 3.910242 4.417116 5.094921 2.573215 4.313886 4.934257 6.480023 1.362796 4.580038 5.079784 6.345983 0.000000 7.670118 3.599858 2.563638 4.256860 3.593114 4.931772 1.367692 5.108737 4.087967 6.101479 5.394315 2.488641 4.670901 0.000000 1.368810 3.873579 5.025667 4.377657 4.383060 2.457581 6.444067 4.642024 4.460182 1.409272 2.753827 7.183528 5.504600 7.337485 0.000000 1.364518 3.907580 4.336364 4.783786 4.844096 2.455643 5.862481 4.731232 4.734628 2.748988 1.414904 6.612473 5.913775 6.787069 2.316943 0.000000 6.494037 5.105042 5.447998 6.429311 3.962090 5.209174 6.064780 7.718918 2.514631 5.428352 5.678736 7.548372 1.519633 5.705782 6.066096 6.284336 0.000000 7.370063 4.640707 5.204855 5.497802 3.099458 5.343438 5.360441 7.004209 2.539904 5.509508 6.309307 6.643341 1.519148 4.911006 6.559746 7.222713 2.564381 0.000000 7.694781 4.042690 3.181899 5.064821 3.609696 5.160137 2.599844 6.102362 3.529358 6.245566 5.558859 3.950722 3.773999 1.511997 7.394819 6.850447 4.554158 4.093947 0.000000 5.074170 2.189124 1.108239 2.879910 3.521024 2.735598 2.140196 2.911564 4.167264 4.114416 2.695497 2.663258 5.418326 3.336504 5.058931 4.038708 6.360275 6.281591 4.095525 0.000000 5.158621 2.177438 1.107010 3.536990 2.768264 2.779508 2.165024 4.206080 2.851308 4.113126 2.838679 3.474742 3.948926 2.706202 5.089575 4.171020 4.739279 4.946502 2.799065 1.774065 0.000000 6.191624 2.182108 2.825370 1.106900 2.722652 3.476578 2.809160 2.191561 4.212333 4.081805 4.572337 2.844677 5.227595 3.758685 5.428293 5.795532 6.654427 5.372577 4.728207 3.255983 3.808772 0.000000 5.026336 2.183205 3.545709 1.108269 2.674908 2.757703 4.158791 2.162847 4.038607 2.762946 4.059527 4.430307 5.110858 5.117921 4.041906 4.987191 6.459062 5.408645 5.771232 3.883223 4.341218 1.765194 0.000000 6.220309 2.173031 2.702486 2.800607 1.107840 3.482204 2.754347 4.261433 2.178486 4.108102 4.571267 3.850677 2.856754 2.877368 5.462407 5.809049 4.318150 2.952674 3.010210 3.743622 2.996568 2.537860 3.099533 0.000000 5.206723 2.187081 3.514283 2.596373 1.110764 2.867214 4.118665 4.069664 2.161109 2.865900 4.211865 5.041516 2.949172 4.550820 4.187269 5.169821 4.351365 3.197863 4.616993 4.343357 3.819977 2.842104 2.268159 1.767512 0.000000 5.580648 2.932236 2.918925 2.213086 4.364781 3.460728 3.361384 1.103909 5.530173 4.348641 3.842876 2.871578 6.808735 4.720309 5.301906 4.913538 7.993471 7.392329 5.835392 2.350705 3.933150 2.591231 3.103776 4.538486 4.716839 0.000000 5.980147 3.582220 4.191965 2.188464 4.715208 4.060246 4.542015 1.105631 6.079551 4.419940 4.818918 4.002952 7.278666 5.794067 5.378534 5.700707 8.590195 7.639268 6.890751 3.925164 5.230963 2.510336 2.497128 4.900852 4.653354 1.781310 0.000000 4.276702 2.929324 3.640653 2.198157 4.306804 2.749855 4.560299 1.104681 5.376295 3.133667 3.258343 4.466929 6.689152 5.860714 3.872666 3.971175 7.806620 7.376975 6.702934 3.210722 4.469346 3.112962 2.513746 4.844597 4.352639 1.783614 1.784398 0.000000 4.295056 2.726326 3.179907 4.206105 2.237966 2.594315 4.264732 5.271871 1.100095 3.152826 3.045010 5.634960 2.111124 4.487680 3.947806 3.866821 2.683449 3.517808 3.922221 3.926371 2.583865 4.700199 4.403613 3.040420 2.901422 5.510822 6.241896 5.250441 0.000000 3.417084 2.787118 4.315948 2.958417 2.880602 2.195690 5.423546 3.776236 3.462792 1.095272 3.418146 6.134611 4.458149 6.226942 2.161406 3.842473 5.464404 5.120052 6.390821 4.684459 4.632422 3.830418 2.293996 3.855480 2.302367 4.645461 4.362262 3.455807 3.516230 0.000000 3.414326 2.879420 2.552088 3.970703 4.042799 2.195631 3.997765 3.978557 4.097911 3.420028 1.092905 4.778206 5.360587 4.919051 3.844508 2.160970 5.917060 6.594394 5.129982 2.120461 2.343208 4.737802 4.618958 4.718487 4.758062 3.756400 5.072862 3.658681 3.349892 4.359925 0.000000 7.337006 3.393175 2.948903 2.760567 4.238176 4.666142 2.205698 2.828891 5.503961 5.654537 5.293229 1.104611 6.519419 3.256625 6.889071 6.610350 7.833727 6.728492 4.666683 2.983982 3.983027 2.119423 3.727626 3.814829 4.729404 2.338897 3.072770 3.868942 5.832961 5.685429 5.025802 0.000000 8.571374 4.492658 3.546999 4.307364 5.060418 5.845396 2.182353 4.536529 6.067711 6.989955 6.300761 1.104369 6.882719 2.582723 8.232882 7.682535 8.082720 7.004627 4.086392 3.699958 4.285550 3.581944 5.287282 4.385846 5.758853 3.885280 4.848306 5.509973 6.424371 7.074840 5.796524 1.784646 0.000000 7.418911 3.957601 2.854876 3.864274 5.014708 4.976007 2.179106 3.625738 5.958930 6.220395 5.133287 1.108802 7.022402 3.209723 7.291135 6.428108 8.122754 7.490993 4.577898 2.476534 3.653957 3.575071 4.958076 4.706471 5.760243 2.692210 4.130677 4.404487 6.028130 6.538259 4.525841 1.773512 1.786491 0.000000 8.713961 4.538286 3.532584 4.945487 4.506187 5.937340 2.106033 5.715121 5.086827 7.081965 6.423329 2.615238 5.550440 1.102111 8.352122 7.826734 6.593467 5.569343 2.208314 4.176800 3.775304 4.259312 5.804755 3.647347 5.368102 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4.686016 2.290084 2.633345 6.762154 6.865358 6.817069 3.794419 4.794298 6.532746 5.959923 6.323536 6.916778 5.087852 6.926923 8.169838 4.367264 3.855292 3.856367 0.000000 8.256725 5.347750 5.640251 6.244209 3.879060 6.159106 5.578138 7.731455 3.271821 6.477817 7.020842 6.880303 2.175167 4.864670 7.535273 7.992681 2.829018 1.108886 3.856635 6.738756 5.297804 5.998392 6.281117 3.514259 4.151759 8.004609 8.375358 8.179850 4.171048 6.155874 7.165773 7.096078 7.097163 7.745610 5.391957 8.014930 8.776283 3.843269 3.185961 2.659819 1.789465 0.000000 7.687320 5.408228 6.151508 6.175845 3.853965 5.941582 6.396385 7.688950 3.264037 5.859947 6.948497 7.640922 2.173502 6.005048 6.792319 7.719586 2.836894 1.108419 5.197375 7.199759 5.904943 6.112218 5.909265 3.851480 3.680904 8.186080 8.271704 7.988257 4.157054 5.357995 7.355983 7.640746 8.023305 8.494316 6.648524 7.053204 8.600759 3.843647 2.661222 3.211509 1.786608 1.775325 0.000000 6.771959 3.545174 2.810099 4.819633 3.112147 4.417724 2.807530 5.867552 2.709500 5.481757 4.730248 4.309860 3.071470 2.193446 6.534083 5.945062 3.740218 3.769754 1.101056 3.742386 2.135537 4.721588 5.464097 2.846849 4.170525 5.678353 6.761882 6.305938 2.921226 5.725657 4.360596 4.948639 4.693543 4.823314 3.134195 7.426468 6.474163 3.816638 4.811162 3.672126 3.866473 3.715386 4.833804 0.000000 8.197709 4.456624 3.924319 5.368483 3.652692 5.635485 3.301766 6.580832 3.549713 6.545562 6.229749 4.570548 3.456047 2.171820 7.745280 7.493993 4.304357 3.389707 1.108639 4.935934 3.635061 4.926740 5.919403 2.895064 4.502123 6.454349 7.284615 7.223151 4.190503 6.520953 5.949086 5.135662 4.602974 5.356936 2.597902 8.537281 8.122810 4.787209 5.222160 4.016226 3.299616 2.982934 4.471170 1.775722 0.000000 8.440910 5.017889 3.966488 6.065718 4.681680 6.041364 3.324355 6.990193 4.450535 7.188278 6.253606 4.530466 4.580357 2.161643 8.265864 7.502187 5.096821 4.922561 1.107845 4.729334 3.458801 5.728577 6.826898 4.118010 5.705646 6.604213 7.793543 7.577124 4.705817 7.411367 5.687063 5.391917 4.517918 5.015040 2.527589 9.184887 7.916749 5.263515 6.145795 4.691372 4.966136 4.507325 5.999222 1.793675 1.776615 0.000000 C18H27N 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 0 0 230.19929999999988 AuxInfo=1/0/N:19,8,17,18,12,14,4,9,10,11,5,15,16,3,13,7,6,2,1/E:(3,4)(9,10)(12,13)/CRV:6.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.2/rA:46N2CCCCC3C3CC3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s6;s6;s7;s9;s7;s1s10;s1s11;s13;s13;s14;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3886595 0.3085641 0.2105359 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= 14196 NPrTT= 70605 LenC2= 13055 LenP2D= 41750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.99D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 238 238 239 239 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -755.346532520231 -755.487326382686 -0.140793862456 -755.746926854055 -0.259600471369 -755.741256852874 0.005670001181 -755.757371928578 -0.016115075704 -755.758502688137 -0.001130759559 -755.758555406669 -0.000052718533 -755.758561199962 -0.000005793293 -755.758629366375 -0.000068166413 -755.758629628650 -0.000000262275 -755.758629858659 -0.000000230009 -755.758630196915 -0.000000338257 -755.758630215320 -0.000000018405 -755.758630216320 -0.000000001000 -755.758630216586 -0.000000000266 -755.758630216615 -0.000000000029 -755.758630216604 0.000000000011 -755.758630217 17 7.516039935581e+02 -4.683723733374e+03 1.710674298520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274525. IVT= 200590 IEndB= 200590 NGot= 939524096 MDV= 492602512 LenX= 492602512 LenY= 492542535 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454087209. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.32D+02 7.25D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 9.27D+01 1.91D+00. 138 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 5.06D-01 7.32D-02. 138 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.28D-04 1.18D-03. 60 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.47D-08 2.55D-05. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 3.42D-12 2.92D-07. 1 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.48D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 616 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.027 -0.548 199.000 3.054 -0.744 167.752 391.970 1.887 313.447 14.674 -13.636 321.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4906.800S 2018-03-16T07:50:29.000+01:00 -13.99304 -9.93200 -9.93139 -9.92867 -9.92646 -9.91034 -9.91025 -9.90531 -9.90315 -9.89728 -9.89696 -9.89552 -9.89290 -9.88750 -9.88604 -9.88583 -9.88469 -9.88319 -9.88224 -0.85897 -0.77306 -0.72988 -0.72935 -0.70183 -0.68821 -0.66894 -0.65800 -0.63433 -0.62089 -0.59973 -0.57498 -0.56519 -0.56124 -0.54957 -0.50480 -0.46150 -0.45606 -0.44978 -0.42864 -0.42304 -0.41370 -0.40375 -0.40286 -0.39030 -0.38536 -0.38050 -0.37958 -0.37019 -0.36921 -0.35933 -0.35273 -0.34548 -0.34156 -0.33652 -0.33250 -0.33061 -0.32260 -0.31943 -0.31780 -0.30915 -0.30510 -0.29683 -0.28897 -0.28483 -0.28057 -0.27329 -0.24266 -0.23613 -0.20110 -0.19697 -0.19546 -0.05728 -0.04687 -0.01116 -0.00835 0.06959 0.07253 0.07945 0.08402 0.09001 0.09866 0.10432 0.10811 0.11291 0.11858 0.12481 0.12673 0.13225 0.13549 0.13723 0.14373 0.14606 0.14864 0.15241 0.15408 0.16004 0.16341 0.16840 0.17149 0.17534 0.18408 0.18431 0.18937 0.19040 0.20009 0.20118 0.20450 0.20884 0.21504 0.21974 0.22185 0.22744 0.23439 0.23803 0.24292 0.25267 0.25619 0.26309 0.26990 0.27715 0.27919 0.28868 0.28966 0.30175 0.30642 0.30959 0.31392 0.31993 0.33189 0.33469 0.34323 0.34412 0.35160 0.35423 0.36266 0.37130 0.37346 0.37892 0.39378 0.39588 0.40058 0.40976 0.41312 0.41777 0.42911 0.43248 0.43451 0.44812 0.45467 0.46128 0.47136 0.48437 0.48963 0.49282 0.49958 0.51085 0.51935 0.52258 0.54018 0.54961 0.56487 0.57086 0.58689 0.59415 0.60745 0.61722 0.61968 0.62911 0.63947 0.65081 0.65463 0.67723 0.68469 0.70621 0.73138 0.75007 0.77307 0.81188 0.83643 0.85975 0.87569 0.88743 0.90204 0.91783 0.94097 0.94718 0.95798 0.96506 0.96818 0.98459 1.00592 1.02017 1.02285 1.04198 1.05360 1.06064 1.07527 1.08274 1.09712 1.10188 1.11089 1.11139 1.12945 1.14125 1.15246 1.16192 1.17836 1.18839 1.19413 1.20253 1.22586 1.24251 1.25997 1.27469 1.29236 1.31473 1.32726 1.33548 1.35295 1.38045 1.40484 1.42844 1.48221 1.52832 1.56331 22.35386 22.42453 22.47733 22.52509 22.57114 22.60693 22.60990 22.61910 22.63813 22.65112 22.66636 22.67085 22.68244 22.71579 22.72110 22.74577 22.76019 22.78863 31.51580 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 45 46 N C C C 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 H H H 0.002849 0.263438 -0.635989 -0.446599 -0.529163 0.420981 0.464929 -0.732160 -0.276069 -0.308273 -0.336669 -0.851354 0.356703 -0.352442 -0.376761 -0.375257 -0.794610 -0.817829 -0.749665 0.195795 0.224564 0.218483 0.197930 0.243757 0.199975 0.230136 0.215379 0.235716 0.238476 0.224935 0.245682 0.237790 0.224347 0.218815 0.203594 0.236270 0.235539 0.231908 0.216627 0.214037 0.247884 0.217086 0.223428 0.252789 0.223791 0.219206 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 N C C C C C C C C C C C C C C C C C C 0.002849 0.263438 -0.215630 -0.030186 -0.085431 0.420981 0.464929 -0.050929 -0.037592 -0.083338 -0.090987 -0.170401 0.356703 -0.148848 -0.140492 -0.139718 -0.132038 -0.129431 -0.053879 0.00000 1.22977064e+00 4.39392568e-01 4.12833292e-01 2.29026636e+02 -5.47681267e-01 1.99000016e+02 3.05358766e+00 -7.43816256e-01 1.67752042e+02 -15.4602 -12.2990 -7.5165 -2.3185 -0.0006 -0.0004 -0.0003 13.4077 39.0619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.4434 9.6713 38.8918 56.9067 69.1475 87.6822 91.7799 102.2368 120.7576 131.1344 151.1041 169.3299 176.9716 200.1033 204.8994 220.3457 232.8184 240.0219 260.2065 289.4426 294.2845 317.1964 340.0708 370.1704 391.4174 404.3717 418.4258 442.1079 453.4943 460.3422 524.0844 541.1866 600.0065 602.2830 663.3286 713.0271 751.3416 763.1750 781.7611 795.7717 818.5781 822.4106 836.4190 861.7170 878.6934 882.9414 940.7223 946.4068 957.2782 963.7057 966.6918 974.0396 990.6277 997.2542 1002.1455 1034.0825 1040.8828 1045.1928 1052.1554 1062.9561 1068.5923 1081.2936 1089.7147 1095.6215 1113.1935 1124.1191 1138.4355 1172.5949 1199.2281 1215.0695 1226.9517 1229.1667 1266.3812 1283.0401 1297.6492 1303.7008 1320.6347 1331.3374 1332.9980 1360.2174 1365.7463 1385.5412 1393.9734 1395.2925 1396.9729 1397.7899 1401.7789 1453.0989 1456.3686 1457.3047 1461.5360 1462.0118 1465.4524 1467.1003 1472.5857 1473.5826 1473.9988 1477.3266 1485.5454 1490.0418 1494.9002 1543.2150 1581.7256 1679.5826 1691.1797 2950.5892 2954.1922 2959.5707 2962.5596 2964.7947 2973.0486 2980.0004 2986.7778 3006.0751 3024.2460 3027.3532 3028.3348 3028.6628 3029.4245 3046.5692 3067.4318 3074.9206 3075.5961 3078.3008 3086.1682 3086.3816 3088.9405 3100.7741 3122.7046 3124.9981 3148.3221 3169.0029 3.0328 3.2546 3.6011 3.1534 3.2155 1.0775 1.6347 2.4885 2.6542 1.7276 1.9917 1.3234 1.5611 1.2747 2.6216 3.5776 3.0960 2.8671 1.9459 2.6898 2.3304 2.3733 2.4516 2.4816 2.7867 2.6879 2.1902 2.2746 3.2063 2.8444 2.8403 3.3542 3.4215 2.7848 6.9678 3.6069 2.7497 2.2944 1.2495 1.7243 2.1291 1.6510 1.3674 1.7949 1.8448 1.3417 1.8752 1.4209 1.7643 1.5213 5.1180 1.4985 1.2481 1.7226 2.0444 1.8227 1.5598 1.4756 1.9623 2.3907 2.3086 1.6787 1.7095 2.0068 2.4716 2.4360 2.0296 2.0495 2.1607 2.4682 1.3823 1.2815 1.3580 1.4951 1.5231 3.0953 1.4337 1.4410 1.5050 1.4414 1.4432 1.3310 1.2351 1.2202 1.2198 1.2175 1.9663 1.0716 1.0555 1.0835 1.0615 1.0592 1.0906 1.6526 1.0580 1.0690 1.0683 1.0632 1.0747 1.0696 1.0627 6.8776 5.4966 6.2148 6.8047 1.0635 1.0376 1.0383 1.0393 1.0407 1.0585 1.0588 1.0387 1.0954 1.0968 1.0961 1.0969 1.0984 1.0997 1.0919 1.0895 1.0987 1.0980 1.0983 1.0910 1.0984 1.0957 1.0957 1.0866 1.0902 1.0964 1.0943 0.0003 0.0002 0.0032 0.0060 0.0091 0.0049 0.0081 0.0153 0.0228 0.0175 0.0268 0.0224 0.0288 0.0301 0.0648 0.1023 0.0989 0.0973 0.0776 0.1328 0.1189 0.1407 0.1670 0.2004 0.2515 0.2590 0.2259 0.2619 0.3885 0.3551 0.4596 0.5788 0.7257 0.5952 1.8064 1.0804 0.9146 0.7874 0.4499 0.6434 0.8406 0.6579 0.5636 0.7853 0.8392 0.6163 0.9777 0.7499 0.9526 0.8325 2.8179 0.8376 0.7217 1.0094 1.2097 1.1484 0.9957 0.9498 1.2799 1.5915 1.5532 1.1564 1.1960 1.4193 1.8045 1.8136 1.5498 1.6603 1.8308 2.1470 1.2261 1.1408 1.2831 1.4501 1.5111 3.0996 1.4732 1.5049 1.5756 1.5712 1.5861 1.5054 1.4140 1.3996 1.4025 1.4015 2.2764 1.3332 1.3190 1.3558 1.3360 1.3340 1.3800 2.0958 1.3517 1.3677 1.3676 1.3672 1.3973 1.3991 1.3992 9.6503 8.1022 10.3295 11.4668 5.4552 5.3353 5.3584 5.3742 5.3896 5.5125 5.5401 5.4596 5.8321 5.9104 5.9188 5.9271 5.9361 5.9465 5.9712 6.0401 6.1205 6.1193 6.1318 6.1223 6.1647 6.1594 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