Gaussian 09 GINC-KIMIK2022 CBGUSER 000176920 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.1669999999998 0 1 AuxInfo=1/0/N:23,16,17,18,15,10,12,19,11,14,21,20,8,13,9,22,4,3,7,6,2,5,1/E:(2,3)(11,12)(19,20)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3/rA:39OOOOOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s10;s9;s1s11;s3s11;s13;s12;s12;s14;s4s15s18;s6s17;s7s16;s5s20s21;s5;s8;s9;s10;s10;s16;s17;s15;s2;s18;s3;s4;s6;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7904.inp" -scrdir="/scratch/" chk=000176920.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000176920 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 20 21 23 23 23 9 13 8 31 14 33 19 34 22 23 20 35 21 36 9 10 24 12 25 11 26 27 13 14 16 17 15 18 19 30 21 28 20 29 19 32 22 22 37 38 39 1.4368 1.3711 1.4281 0.9719 1.3642 0.9725 1.3611 0.9727 1.3635 1.4258 1.3624 0.9726 1.3622 0.9725 1.5344 1.5273 1.0965 1.5174 1.1 1.505 1.0968 1.0964 1.4006 1.4014 1.394 1.394 1.3974 1.3954 1.394 1.0875 1.3951 1.0871 1.395 1.0874 1.393 1.0873 1.3948 1.3949 1.0946 1.0935 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 14 19 22 20 21 2 2 2 9 9 10 1 1 1 8 8 12 8 8 8 11 11 26 10 10 13 9 9 16 1 1 11 3 3 11 13 13 19 12 12 21 12 12 20 14 14 19 4 4 15 6 6 17 7 7 16 5 5 20 5 5 5 37 37 38 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 31 33 34 23 35 36 9 10 24 10 24 24 8 12 25 12 25 25 11 26 27 26 27 27 13 14 14 16 17 17 11 15 15 11 18 18 19 30 30 21 28 28 20 29 29 19 32 32 15 18 18 17 22 22 16 22 22 20 21 21 37 38 39 38 39 39 114.9225 107.733 109.2011 108.9308 116.9849 109.0391 109.0858 110.0679 109.1893 107.3076 109.4158 111.6957 109.1116 112.0132 109.5361 106.4846 111.8298 109.4654 107.2608 111.0844 109.5824 109.348 108.1159 109.862 108.8081 121.2476 119.6773 119.0682 119.9243 119.9438 120.132 123.5243 116.1106 120.3414 120.9112 118.5934 120.4955 120.0708 119.7045 120.2233 119.9301 120.6293 119.4384 119.9431 119.9768 120.0799 120.0199 120.4709 119.5092 120.0003 120.0201 119.9794 119.4349 120.5749 119.9902 119.4286 120.5772 119.9942 120.0153 119.9742 120.0104 110.626 108.2518 110.6328 108.6085 110.0413 108.6135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 31 31 31 33 33 34 34 23 23 22 22 22 35 35 36 36 2 2 2 10 10 10 24 24 24 2 2 2 9 9 9 24 24 24 1 1 8 8 25 25 8 8 26 26 27 27 10 10 14 14 10 10 13 13 9 9 17 17 9 9 16 16 1 1 11 11 3 3 11 11 13 13 30 30 12 12 28 28 12 12 29 29 14 14 32 32 6 6 17 17 7 7 16 16 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 9 9 9 13 13 8 8 8 14 14 19 19 22 22 23 23 23 20 20 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 19 19 19 19 22 22 22 22 22 22 22 22 8 12 25 11 15 9 10 24 11 18 15 18 20 21 37 38 39 17 22 16 22 1 12 25 1 12 25 1 12 25 11 26 27 11 26 27 11 26 27 16 17 16 17 16 17 13 14 13 14 13 14 1 15 1 15 3 18 3 18 21 28 21 28 20 29 20 29 19 30 19 30 19 32 19 32 4 18 4 18 7 22 7 22 6 22 6 22 4 15 4 15 5 21 5 21 5 20 5 20 47.801 172.4849 -71.8351 -17.6479 164.122 73.626 -166.2503 -48.1146 -179.99 -0.0402 0.1022 179.9528 90.1182 -89.9975 -61.0859 -179.9771 61.1217 0.037 -179.9308 -0.0554 179.9712 58.8626 -64.5394 176.7361 -61.124 175.4739 56.7494 177.9553 54.5533 -64.1713 -77.9258 162.6767 43.4946 42.598 -76.7995 164.0184 165.0753 45.6778 -73.5043 -34.2046 145.7931 90.5858 -89.4165 -149.3895 30.6082 -14.8766 166.0842 105.394 -73.6452 -135.9955 44.9654 0.8533 179.0117 179.8982 -1.9434 0.2822 -179.6666 -178.7779 1.2732 -179.9883 -0.5289 0.014 179.4734 179.9827 0.1465 -0.0196 -179.8558 179.7445 -0.679 1.4542 -178.9693 179.9426 -0.1719 -0.1075 179.7781 179.584 -0.2667 0.0097 -179.841 -179.9689 0.0046 0.5653 -179.4613 -179.9614 0.0066 -0.1253 179.8427 179.7456 -0.4038 -0.1411 179.7095 -0.1362 179.9796 179.8961 0.0119 0.0714 179.9556 -179.9018 -0.0176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12028 LenP2D= 38180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.86D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00485 0.00635 0.00725 0.01076 0.01335 0.01475 0.01591 0.01863 0.02082 0.02093 0.02121 0.02131 0.02144 0.02152 0.02161 0.02163 0.02165 0.02169 0.02170 0.02178 0.02180 0.02183 0.02192 0.02206 0.02262 0.02361 0.02835 0.03714 0.04519 0.05004 0.05223 0.05580 0.06410 0.06882 0.08364 0.09276 0.10077 0.10253 0.10609 0.13505 0.14858 0.15957 0.15990 0.15996 0.15999 0.16002 0.16015 0.16018 0.16032 0.16044 0.16493 0.16698 0.17525 0.19117 0.19390 0.21097 0.23519 0.23568 0.23661 0.23934 0.24752 0.24825 0.24972 0.24994 0.25032 0.25044 0.25354 0.25423 0.26946 0.28592 0.29242 0.31743 0.33331 0.33767 0.34062 0.34072 0.34089 0.34248 0.34419 0.34792 0.35111 0.35129 0.35385 0.35814 0.39182 0.40718 0.41595 0.41975 0.42173 0.42563 0.43519 0.45357 0.46072 0.46319 0.46424 0.46669 0.47023 0.47563 0.49271 0.51377 0.52205 0.52378 0.52589 0.52796 0.52851 0.52857 0.52874 0.52952 0.54229 1.16182 RFO step: Lambda=-1.28685699D-05. 1 2 3 0.00238894 0.00000249 0.00000000 0.00002222 0.00002218 0.00002218 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 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 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 2.79198 2.66205 2.76667 1.87867 2.66238 1.86883 2.65839 1.86874 2.64749 2.79233 2.64920 1.86980 2.64879 1.87010 2.94809 2.90070 2.10115 2.86786 2.09889 2.86625 2.09366 2.08552 2.67172 2.67776 2.67090 2.67034 2.67163 2.66477 2.66411 2.06981 2.67608 2.07106 2.67468 2.07580 2.66880 2.06933 2.68544 2.68359 2.09117 2.07932 2.09031 2.03529 1.89886 1.93109 1.93089 2.00581 1.92852 1.92657 1.95037 1.87238 1.92439 1.93011 1.86902 1.91807 1.93753 1.87095 1.89101 1.95902 1.87842 1.92628 1.95154 1.91030 1.89590 1.92984 1.91822 1.85527 2.13001 2.11500 2.03759 2.10091 2.08697 2.09326 2.13335 2.01131 2.13846 2.01818 2.12434 2.14065 2.06850 2.08000 2.13464 2.08945 2.07628 2.11548 2.09336 2.09716 2.09265 2.06695 2.13480 2.08144 2.13896 2.03006 2.11412 2.14048 2.03038 2.11233 2.13551 2.03169 2.11598 2.10384 2.11449 2.06174 1.92902 1.83905 1.93014 1.91757 1.92806 1.91815 0.77233 2.91757 -1.28675 -0.24833 2.90561 0.83311 2.95142 -1.24342 -3.08271 0.05604 0.01589 -3.13547 1.67904 -1.54893 -1.07740 3.13517 1.06327 -0.06130 3.07736 0.07552 -3.06741 1.05771 -1.03586 3.12442 -1.02685 -3.12043 1.03986 -3.11641 1.07320 -1.04970 -1.38924 2.74942 0.73066 0.74176 -1.40276 2.86166 2.80156 0.65704 -1.36172 -0.55065 2.65971 1.58124 -1.49160 -2.60664 0.60371 -0.23762 2.86592 1.89575 -1.28390 -2.34458 0.75896 -0.03490 3.09345 -3.14004 -0.01169 0.04042 -3.09830 -3.13730 0.00717 -3.08555 0.12259 -0.01296 -3.08801 3.07666 -0.07094 0.00352 3.13910 3.13393 -0.01620 0.00472 3.13778 -3.13442 0.00673 0.00413 -3.13791 3.13869 0.00733 0.00591 -3.12545 -3.13886 0.00414 -0.06534 3.07765 -3.12962 0.01504 0.01797 -3.12055 3.13963 -0.01158 -0.00153 3.13044 -0.10436 3.12105 3.03435 -0.02343 0.09952 -3.12643 -3.04340 0.01384 0.00008 0.00009 0.00006 0.00001 0.00019 0.00000 0.00018 0.00001 -0.00024 -0.00012 0.00006 0.00003 0.00013 -0.00001 0.00000 -0.00009 -0.00002 -0.00014 -0.00003 -0.00010 0.00001 0.00000 -0.00008 0.00001 0.00002 0.00002 0.00001 -0.00011 -0.00013 -0.00003 -0.00010 0.00000 -0.00001 -0.00002 0.00003 -0.00004 0.00004 -0.00041 -0.00003 -0.00004 0.00008 -0.00009 -0.00002 -0.00004 -0.00001 -0.00056 -0.00007 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00006 0.00001 0.00006 -0.00006 0.00000 0.00005 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00013 -0.00009 0.00026 -0.00032 0.00006 0.00028 -0.00039 0.00011 -0.00001 0.00004 -0.00009 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00050 0.00054 0.00006 -0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00007 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 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-0.00036 -0.00007 0.00005 0.00002 0.00005 -0.00008 0.00003 -0.00004 0.00009 -0.00004 -0.00015 0.00000 0.00015 -0.00009 0.00021 -0.00012 -0.00045 0.00052 -0.00010 0.00002 -0.00031 0.00005 0.00002 -0.00011 0.00034 0.00091 0.00145 0.00121 -0.00103 -0.00061 -0.00158 -0.00112 -0.00140 -0.00019 -0.00007 -0.00022 -0.00022 0.00200 0.00163 -0.00056 -0.00041 -0.00066 0.00078 0.00047 -0.00047 -0.00173 0.00068 0.00034 0.00048 -0.00029 -0.00064 -0.00050 0.00006 -0.00029 -0.00015 -0.00067 -0.00062 -0.00073 -0.00011 -0.00006 -0.00016 -0.00019 -0.00013 -0.00024 0.00295 0.00284 0.00305 0.00293 0.00300 0.00289 0.00006 0.00022 0.00035 0.00051 0.00016 0.00032 0.00051 0.00006 0.00036 -0.00009 -0.00002 -0.00014 0.00013 0.00001 0.00007 -0.00051 0.00019 -0.00039 -0.00067 0.00011 -0.00080 -0.00002 -0.00032 -0.00034 0.00011 0.00009 -0.00007 -0.00010 0.00006 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00071 0.00061 -0.00010 0.00122 0.00030 0.00062 -0.00048 -0.00016 -0.00005 -0.00004 -0.00003 -0.00002 0.00014 0.00047 -0.00016 0.00016 0.00084 0.00046 -0.00040 -0.00078 0.00054 0.00033 0.00028 0.00011 0.00060 0.00003 0.00055 0.00005 -0.00021 0.00075 0.00042 0.00007 0.00064 0.00003 0.00044 -0.00019 -0.00004 -0.00045 -0.00007 -0.00035 0.00005 0.00002 -0.00016 0.00010 0.00011 -0.00006 0.00011 -0.00025 -0.00028 -0.00009 -0.00022 0.00002 -0.00023 -0.00006 0.00011 -0.00011 0.00026 -0.00017 -0.00010 -0.00007 -0.00031 -0.00013 0.00002 -0.00034 -0.00021 0.00084 -0.00042 -0.00054 0.00043 0.00013 -0.00020 0.00020 -0.00065 0.00009 0.00041 -0.00024 -0.00006 0.00015 -0.00044 0.00018 0.00031 0.00033 -0.00020 0.00002 -0.00007 -0.00043 0.00023 0.00001 -0.00025 -0.00013 0.00030 -0.00020 0.00011 -0.00030 0.00019 -0.00019 -0.00006 0.00025 -0.00017 -0.00009 0.00026 0.00027 -0.00023 -0.00010 -0.00012 -0.00006 0.00017 -0.00021 0.00033 -0.00012 0.00000 -0.00020 0.00020 -0.00027 -0.00008 0.00035 -0.00043 0.00041 0.00002 -0.00094 0.00118 -0.00031 -0.00047 -0.00068 -0.00008 0.00020 0.00031 0.00069 -0.00102 -0.00074 -0.00069 0.00054 0.00041 0.00023 0.00083 0.00090 -0.00031 -0.00027 -0.00012 -0.00007 0.00075 -0.00013 -0.00159 -0.00120 -0.00158 0.00058 0.00057 0.00005 -0.00058 0.00174 0.00166 0.00164 0.00116 0.00108 0.00106 0.00133 0.00125 0.00123 -0.00156 -0.00204 -0.00159 -0.00083 -0.00131 -0.00086 -0.00145 -0.00193 -0.00148 -0.00350 -0.00306 -0.00306 -0.00262 -0.00340 -0.00295 0.00033 0.00008 0.00099 0.00074 0.00043 0.00018 -0.00020 -0.00006 0.00004 0.00018 0.00013 0.00009 -0.00010 -0.00014 0.00022 0.00122 -0.00021 0.00080 -0.00089 -0.00087 -0.00045 -0.00043 0.00006 -0.00009 -0.00007 -0.00023 -0.00005 0.00001 0.00000 0.00005 -0.00003 -0.00008 0.00013 0.00008 0.00051 0.00117 -0.00052 0.00014 0.00014 0.00016 0.00013 0.00014 0.00007 0.00012 0.00002 0.00006 0.00000 0.00078 -0.00002 0.00077 0.00008 -0.00081 -0.00054 -0.00144 2.79253 2.66238 2.76694 1.87878 2.66297 1.86886 2.65894 1.86878 2.64728 2.79308 2.64962 1.86986 2.64943 1.87013 2.94852 2.90050 2.10111 2.86741 2.09882 2.86590 2.09371 2.08554 2.67156 2.67786 2.67100 2.67028 2.67174 2.66452 2.66382 2.06972 2.67586 2.07108 2.67445 2.07575 2.66890 2.06922 2.68570 2.68341 2.09107 2.07925 2.09000 2.03515 1.89888 1.93075 1.93068 2.00665 1.92811 1.92603 1.95080 1.87251 1.92419 1.93031 1.86837 1.91816 1.93794 1.87072 1.89096 1.95917 1.87798 1.92646 1.95184 1.91063 1.89570 1.92987 1.91815 1.85484 2.13024 2.11501 2.03734 2.10078 2.08727 2.09306 2.13346 2.01101 2.13865 2.01800 2.12429 2.14090 2.06833 2.07991 2.13490 2.08972 2.07605 2.11539 2.09325 2.09710 2.09282 2.06674 2.13513 2.08131 2.13896 2.02987 2.11431 2.14021 2.03030 2.11268 2.13508 2.03210 2.11600 2.10290 2.11567 2.06143 1.92855 1.83838 1.93006 1.91777 1.92837 1.91884 0.77131 2.91683 -1.28744 -0.24779 2.90602 0.83334 2.95225 -1.24252 -3.08302 0.05578 0.01578 -3.13554 1.67979 -1.54906 -1.07899 3.13397 1.06169 -0.06071 3.07793 0.07557 -3.06799 1.05945 -1.03420 3.12606 -1.02569 -3.11935 1.04092 -3.11508 1.07445 -1.04847 -1.39081 2.74739 0.72906 0.74093 -1.40407 2.86080 2.80011 0.65511 -1.36321 -0.55415 2.65665 1.57818 -1.49421 -2.61004 0.60076 -0.23728 2.86600 1.89674 -1.28316 -2.34414 0.75914 -0.03510 3.09339 -3.13999 -0.01151 0.04055 -3.09821 -3.13739 0.00702 -3.08533 0.12381 -0.01317 -3.08721 3.07578 -0.07181 0.00308 3.13867 3.13399 -0.01629 0.00465 3.13755 -3.13447 0.00673 0.00413 -3.13785 3.13866 0.00725 0.00604 -3.12537 -3.13835 0.00531 -0.06587 3.07779 -3.12947 0.01520 0.01810 -3.12041 3.13970 -0.01147 -0.00151 3.13050 -0.10436 3.12183 3.03433 -0.02266 0.09960 -3.12725 -3.04394 0.01240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000560 0.000096 0.008931 0.002389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.090183e-06 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 20 21 23 23 23 9 13 8 31 14 33 19 34 22 23 20 35 21 36 9 10 24 12 25 11 26 27 13 14 16 17 15 18 19 30 21 28 20 29 19 32 22 22 37 38 39 1.4775 1.4087 1.4641 0.9942 1.4089 0.9889 1.4068 0.9889 1.401 1.4776 1.4019 0.9895 1.4017 0.9896 1.5601 1.535 1.1119 1.5176 1.1107 1.5168 1.1079 1.1036 1.4138 1.417 1.4134 1.4131 1.4138 1.4101 1.4098 1.0953 1.4161 1.096 1.4154 1.0985 1.4123 1.095 1.4211 1.4201 1.1066 1.1003 1.1061 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 8 14 19 22 20 21 2 2 2 9 9 10 1 1 1 8 8 12 8 8 8 11 11 26 10 10 13 9 9 16 1 1 11 3 3 11 13 13 19 12 12 21 12 12 20 14 14 19 4 4 15 6 6 17 7 7 16 5 5 20 5 5 5 37 37 38 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 31 33 34 23 35 36 9 10 24 10 24 24 8 12 25 12 25 25 11 26 27 26 27 27 13 14 14 16 17 17 11 15 15 11 18 18 19 30 30 21 28 28 20 29 29 19 32 32 15 18 18 17 22 22 16 22 22 20 21 21 37 38 39 38 39 39 116.6133 108.7965 110.6432 110.632 114.9243 110.4963 110.3843 111.748 107.2797 110.2597 110.5873 107.0871 109.8972 111.012 107.1978 108.3471 112.2435 107.6254 110.3676 111.8147 109.4521 108.6268 110.5718 109.9058 106.2991 122.0403 121.1807 116.7452 120.3732 119.5746 119.9349 122.2317 115.2395 122.5248 115.6335 121.7159 122.6505 118.5166 119.1754 122.3061 119.7169 118.9621 121.2083 119.9409 120.1583 119.8999 118.4277 122.3148 119.2575 122.5536 116.3139 121.13 122.6403 116.332 121.0275 122.3556 116.4074 121.237 120.5411 121.1512 118.1291 110.5248 105.3701 110.5887 109.8685 110.4695 109.9021 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 9 9 31 31 31 33 33 34 34 23 23 22 22 22 35 35 36 36 2 2 2 10 10 10 24 24 24 2 2 2 9 9 9 24 24 24 1 1 8 8 25 25 8 8 26 26 27 27 10 10 14 14 10 10 13 13 9 9 17 17 9 9 16 16 1 1 11 11 3 3 11 11 13 13 30 30 12 12 28 28 12 12 29 29 14 14 32 32 6 6 17 17 7 7 16 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 9 9 9 13 13 8 8 8 14 14 19 19 22 22 23 23 23 20 20 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 19 19 19 19 22 22 22 22 22 22 22 8 12 25 11 15 9 10 24 11 18 15 18 20 21 37 38 39 17 22 16 22 1 12 25 1 12 25 1 12 25 11 26 27 11 26 27 11 26 27 16 17 16 17 16 17 13 14 13 14 13 14 1 15 1 15 3 18 3 18 21 28 21 28 20 29 20 29 19 30 19 30 19 32 19 32 4 18 4 18 7 22 7 22 6 22 6 22 4 15 4 15 5 21 5 21 5 20 5 44.2513 167.1647 -73.7255 -14.2283 166.479 47.7335 169.104 -71.2429 -176.6262 3.2111 0.9107 -179.6492 96.202 -88.7471 -61.7304 179.6318 60.9211 -3.5122 176.3198 4.3267 -175.7499 60.6022 -59.3507 179.016 -58.8343 -178.7872 59.5795 -178.557 61.4901 -60.1432 -79.5977 157.5304 41.8637 42.4996 -80.3723 163.961 160.5176 37.6457 -78.021 -31.5497 152.39 90.5982 -85.4622 -149.3496 34.59 -13.6144 164.2051 108.6186 -73.5619 -134.3344 43.4851 -1.9998 177.2414 -179.9109 -0.6696 2.316 -177.5197 -179.7538 0.4106 -176.7889 7.0238 -0.7428 -176.93 176.2798 -4.0648 0.202 179.8574 179.561 -0.928 0.2706 179.7815 -179.5891 0.3854 0.2367 -179.7889 179.8337 0.4199 0.3389 -179.0748 -179.8433 0.237 -3.7438 176.3364 -179.3139 0.8618 1.0298 -178.7945 179.8876 -0.6637 -0.0876 179.3611 -5.9795 178.8229 173.8554 -1.3422 5.7018 -179.1313 -174.3738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 304.1669999999998 AuxInfo=1/0/N:23,16,17,18,15,10,12,19,11,14,21,20,8,13,9,22,4,3,7,6,2,5,1/E:(2,3)(11,12)(19,20)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3/rA:39OOOOOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s10;s9;s1s11;s3s11;s13;s12;s12;s14;s4s15s18;s6s17;s7s16;s5s20s21;s5;s8;s9;s10;s10;s16;s17;s15;s2;s18;s3;s4;s6;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.880060 0.000000 4.845011 4.795123 0.000000 4.734950 6.574056 4.758285 0.000000 6.296317 6.364129 10.617537 10.784069 0.000000 5.964134 6.122303 9.664230 10.575679 2.769920 0.000000 4.983804 5.107845 9.420148 8.988168 2.769113 4.789178 0.000000 2.464033 1.428130 4.335746 6.391946 6.400187 5.585216 5.597709 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4.921881 4.822973 6.737070 7.516124 5.768821 2.358835 8.491334 5.673392 11.058131 10.550960 10.836583 0.000000 4.745431 5.011533 9.049632 8.335516 3.750640 5.618019 0.989612 5.648064 4.969522 6.890762 6.834418 3.922111 5.879155 8.016113 6.297326 2.519866 4.683952 8.364105 7.571359 4.410335 1.977460 3.238249 4.290053 6.124818 5.874534 7.688513 7.370647 2.374622 5.768452 5.837967 4.169223 9.379636 9.830009 7.927119 6.378313 0.000000 7.436480 6.603044 11.114825 12.144841 2.134151 3.034682 4.108161 6.826815 6.547601 8.354471 9.138682 5.143271 8.716877 10.524409 9.730364 4.861941 4.446399 11.407068 11.028225 3.207722 3.763826 2.733697 1.106601 6.417233 7.051069 8.723361 8.737566 5.777313 5.123125 9.595271 5.702417 12.473296 12.071498 11.950862 3.889126 5.034359 0.000000 8.260397 7.815171 12.349977 12.773087 2.063015 4.104787 4.029742 8.111164 7.608913 9.643181 10.230634 6.114405 9.602498 11.612445 10.436312 5.536159 5.565767 12.344356 11.786667 4.223247 4.184485 3.317212 1.100327 7.862851 8.143386 10.081338 10.092506 6.335222 6.363304 10.122413 6.854966 13.421412 13.283677 12.448973 5.056247 4.976910 1.806360 0.000000 7.114426 6.340102 10.997071 11.516907 2.134605 4.229502 2.855096 6.864894 6.542086 8.379491 8.945108 5.133832 8.372152 10.281416 9.218953 4.372562 4.911992 11.013862 10.511756 3.830198 3.115202 2.728486 1.106146 6.728351 7.259276 8.951702 8.725311 5.042585 5.835046 8.981839 5.355816 12.066045 11.903566 11.249595 5.162801 3.704903 1.817761 1.806358 0.000000 0.6100631 0.1117694 0.1027455 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= 248 248 248 248 249 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11973 LenP2D= 37870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.56D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1144.01159630738 -1144.11436129760 -0.102764990223 -1144.37372581486 -0.259364517259 -1144.39104038858 -0.017314573724 -1144.39611257550 -0.005072186921 -1144.39712570089 -0.001013125388 -1144.39716528538 -0.000039584490 -1144.39717295130 -0.000007665914 -1144.39723042999 -0.000057478690 -1144.39723058769 -0.000000157709 -1144.39723077327 -0.000000185576 -1144.39723088830 -0.000000115025 -1144.39723089810 -0.000000009808 -1144.39723089850 -0.000000000397 -1144.39723089853 -0.000000000026 -1144.39723089851 0.000000000018 -1144.39723090 16 1.140869396163e+03 -6.538585861003e+03 2.323950246801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.13795790e-01 -9.64455228e-01 -3.86344322e-02 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 8 8 8 8 8 8 8 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 -0.013287626 0.014165546 0.004271155 0.015255339 0.007102328 0.021699310 -0.008249954 -0.031157529 0.007088020 0.028922531 0.012894559 -0.002092644 -0.021242854 0.023223259 -0.020141774 -0.031439913 -0.002310443 -0.003977447 -0.026982790 0.012377567 0.009493912 0.009641440 -0.010402657 -0.006914341 -0.024239530 -0.013085702 -0.014239011 -0.001258180 0.003625371 0.003182372 -0.005434067 -0.018379705 0.002636210 0.019495882 0.004258304 0.000048628 0.021986340 0.006022402 0.003800199 -0.005363041 0.029247814 -0.007228734 -0.007979993 0.008453361 -0.002723302 0.008127741 0.000164822 0.004852568 0.009664602 -0.003398423 -0.001654904 0.015042595 0.004136598 -0.000596920 -0.015768033 -0.015357412 0.003853597 0.020285676 -0.000691453 0.002607196 0.016786350 -0.008644785 -0.006459448 -0.008569182 -0.000700650 0.004910880 -0.008973323 -0.007809654 0.011597352 -0.005757373 -0.006289617 -0.010842854 0.002251996 -0.007445796 -0.005597448 -0.001284602 -0.008345833 -0.002332360 0.000867701 -0.004425324 0.002080531 0.007359736 0.003197019 0.000266248 0.002632800 -0.005178102 -0.005730348 -0.005036963 0.004635746 -0.001593941 -0.016252281 0.004391381 0.006599207 0.007026443 0.001282985 -0.000177997 0.014715609 -0.002287389 0.001425835 -0.004242849 0.014573014 -0.003563431 0.003257743 -0.011220110 -0.009776527 0.009578230 0.009073429 0.008113856 -0.000336714 -0.009598207 0.000302225 -0.003838157 0.003292080 -0.002477886 0.002638667 0.000611202 0.009292018 0.031439913 0.011122518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1144.37822234402 -1144.42250936158 -0.044287017567 -1144.41979002355 0.002719338036 -1144.42348993027 -0.003699906723 -1144.42355342644 -0.000063496168 -1144.42358432701 -0.000030900571 -1144.42363714062 -0.000052813607 -1144.42363725107 -0.000000110457 -1144.42363744867 -0.000000197600 -1144.42363759570 -0.000000147025 -1144.42363760825 -0.000000012555 -1144.42363760846 -0.000000000206 -1144.42363760856 -0.000000000100 -1144.42363760858 -0.000000000015 -1144.42363761 14 1.139225009912e+03 -6.484242227519e+03 2.297972717014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.802782 -18.801725 -18.795178 -18.795005 -18.793324 -18.770734 -18.760522 -9.980755 -9.979447 -9.975299 -9.971755 -9.970297 -9.966723 -9.964490 -9.961747 -9.934299 -9.933187 -9.918509 -9.913836 -9.908946 -9.905043 -9.901310 -9.901029 -0.985977 -0.980646 -0.976633 -0.972441 -0.970479 -0.944460 -0.930089 -0.793157 -0.777562 -0.735084 -0.712990 -0.684917 -0.678855 -0.668734 -0.633719 -0.607159 -0.595263 -0.580099 -0.569830 -0.542750 -0.531948 -0.524473 -0.506009 -0.473231 -0.467492 -0.463513 -0.459856 -0.448647 -0.438394 -0.436077 -0.419130 -0.414925 -0.408052 -0.403797 -0.390693 -0.381542 -0.379747 -0.363520 -0.356415 -0.356017 -0.350945 -0.349189 -0.342570 -0.339068 -0.325694 -0.321940 -0.318686 -0.314697 -0.307983 -0.304580 -0.291529 -0.285806 -0.283515 -0.272302 -0.239249 -0.224449 -0.214985 -0.205688 -0.201919 -0.192599 -0.187025 -0.046864 -0.035863 -0.024598 -0.019579 0.009654 0.028780 0.031898 0.032049 0.039246 0.051211 0.064802 0.073612 0.085957 0.091671 0.101302 0.108465 0.112931 0.128795 0.131591 0.135306 0.138749 0.149223 0.159362 0.170015 0.170559 0.174913 0.179707 0.182125 0.184100 0.190698 0.195141 0.199781 0.207419 0.212435 0.219082 0.222276 0.233263 0.241285 0.249867 0.258297 0.267844 0.275445 0.279677 0.288299 0.296698 0.303477 0.315696 0.319084 0.323552 0.326915 0.330162 0.337559 0.340073 0.343579 0.348904 0.362338 0.366530 0.367754 0.371166 0.381161 0.386341 0.389934 0.392959 0.398825 0.403322 0.412473 0.415057 0.422168 0.424715 0.432375 0.435834 0.438800 0.454634 0.458515 0.470164 0.491888 0.499922 0.516859 0.527724 0.540900 0.543618 0.552859 0.563330 0.567056 0.569912 0.576260 0.582759 0.608349 0.612211 0.626869 0.636127 0.641502 0.665849 0.677816 0.686947 0.695015 0.706761 0.708756 0.716688 0.725990 0.731201 0.745701 0.752491 0.764322 0.771897 0.810168 0.826654 0.838235 0.854242 0.862337 0.872134 0.876239 0.887880 0.893754 0.909638 0.918243 0.941143 0.946368 0.949423 0.974310 0.982020 0.990690 1.020070 1.025459 1.036905 1.045060 1.051921 1.064037 1.074956 1.080239 1.087849 1.096264 1.106668 1.112523 1.132550 1.141774 1.142532 1.173567 1.189205 1.204515 1.223901 1.248244 1.278163 1.315096 1.330415 1.388846 1.416984 1.476218 1.679233 1.691121 1.717982 1.746193 1.753631 1.765791 1.878762 22.264620 22.337055 22.508716 22.529224 22.533993 22.564650 22.569104 22.589247 22.631496 22.659127 22.672438 22.686280 22.698696 22.708826 22.775757 22.796013 41.498171 41.499659 41.519085 41.529166 41.536189 41.566043 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85933 0.94045 0.93472 1.00324 1.11419 1.31217 0.21899 0.32553 0.46046 1.13236 0.85943 0.94598 0.92185 1.10842 1.27871 1.04923 0.32256 0.46917 0.34568 1.13230 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0.91612 0.86363 0.12164 0.24606 0.29059 1.17425 0.81403 0.73369 0.59576 0.90680 0.89029 0.85957 0.10472 0.24868 0.29112 1.17425 0.81408 0.73419 0.57749 0.89543 0.89110 0.87087 0.16760 0.26426 0.27011 1.17421 0.81416 0.73456 0.55472 0.92365 0.88687 0.86190 0.18258 0.16931 0.28778 1.17447 0.81403 0.77547 0.30887 0.89323 0.81894 0.81337 -0.08330 -0.06175 0.17346 1.17444 0.81388 0.77086 0.32861 0.86302 0.84339 0.82695 -0.00839 0.03678 0.11169 1.17444 0.81388 0.77026 0.33195 0.94724 0.78479 0.80200 -0.06018 0.07050 0.11886 1.17430 0.81396 0.75518 0.36925 0.78426 0.89283 0.89435 -0.02741 0.13362 0.16945 1.17439 0.81431 0.74849 0.68936 0.89401 0.92995 0.79818 0.17286 0.17759 0.11728 0.51655 0.27348 0.51377 0.24988 0.50985 0.27016 0.50524 0.22073 0.50706 0.20917 0.51271 0.25849 0.50914 0.24469 0.48372 0.16302 0.50844 0.24631 0.48361 0.15475 0.48476 0.15876 0.48463 0.15853 0.48323 0.15546 0.51262 0.26272 0.51406 0.25214 0.51225 0.25773 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 O O O O O O O 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 -0.301409 -0.433392 -0.443656 -0.440908 -0.260049 -0.413169 -0.416830 -0.114844 -0.232552 -0.502289 0.241920 0.561237 0.266464 0.174390 -0.621263 -0.618913 -0.659379 -0.589751 0.373216 0.238772 0.246266 0.040213 -0.516419 0.209968 0.236351 0.219985 0.274029 0.283775 0.228804 0.246175 0.353253 0.245253 0.361646 0.356477 0.356833 0.361312 0.224659 0.233807 0.230021 0.00000 4.36786518e-01 -6.06014474e-01 -1.85273910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1102 -1.5403 -0.4709 1.9563 -140.3058 -117.8304 -132.1460 9.3848 -6.8402 9.8128 -10.2118 12.2637 -2.0519 9.3848 -6.8402 9.8128 129.8232 56.7906 -18.7392 15.2280 -94.2376 66.8995 -28.7753 1.2240 -21.6227 -32.7772 -10262.0275 -1355.1360 -642.2225 -298.7705 -146.4347 162.3443 9.8494 28.9446 37.2100 -2005.0315 -1862.2095 -325.5562 -17.4294 7.3387 21.6036 0 -1144.4236376 4.937E-9 9.411E-5 -7.5922116,9.117742,-1.5255304,6.9773824,-5.0855231,7.2955541 C01 [X(C16H16O7)] 0.4367865 -0.6060145 -0.1852739 @ -0.000097197 0.000163747 -0.000005127 -0.000006209 0.000012815 0.000060230 0.000061292 -0.000191392 0.000048459 0.000122834 0.000138875 -0.000005893 -0.000007511 -0.000104917 -0.000316380 -0.000064551 -0.000036710 -0.000035933 -0.000258278 -0.000048011 0.000172303 0.000094100 -0.000074672 -0.000006500 -0.000114765 -0.000081165 -0.000024675 -0.000047951 0.000169135 -0.000038217 -0.000137109 -0.000070181 -0.000026348 0.000090003 0.000016151 -0.000071432 0.000184333 -0.000153220 0.000057028 -0.000018602 0.000313968 -0.000065898 0.000096015 0.000102660 0.000000455 -0.000080763 0.000003393 0.000084042 -0.000022192 -0.000047064 -0.000077006 0.000040413 -0.000151513 0.000041787 -0.000271811 -0.000163327 -0.000007466 0.000046642 0.000033386 0.000049099 0.000021070 -0.000193367 -0.000229348 0.000051349 0.000123096 0.000249595 0.000154774 0.000170555 0.000075466 -0.000000089 0.000024523 -0.000015306 -0.000003275 -0.000010906 0.000040895 0.000022852 -0.000032652 0.000021411 -0.000008273 -0.000016956 -0.000004098 0.000016795 -0.000003967 -0.000027762 0.000018613 0.000043138 -0.000010237 0.000002910 -0.000032009 0.000006763 -0.000009998 0.000000785 -0.000008113 -0.000036896 0.000023666 -0.000007515 -0.000000567 0.000017723 -0.000008075 -0.000012129 0.000006206 0.000003690 0.000047523 -0.000021006 -0.000002438 -0.000004107 -0.000027634 0.000007154 0.000042529 0.000029250 0.000005045 0.000040210 0.000001660 0.000028441 0.000048017 0.000065937 0.000041904 304.1669999999998 AuxInfo=1/0/N:23,16,17,18,15,10,12,19,11,14,21,20,8,13,9,22,4,3,7,6,2,5,1/E:(2,3)(11,12)(19,20)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3/rA:39OOOOOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s10;s9;s1s11;s3s11;s13;s12;s12;s14;s4s15s18;s6s17;s7s16;s5s20s21;s5;s8;s9;s10;s10;s16;s17;s15;s2;s18;s3;s4;s6;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000176920 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.1669999999998 0 1 AuxInfo=1/0/N:23,16,17,18,15,10,12,19,11,14,21,20,8,13,9,22,4,3,7,6,2,5,1/E:(2,3)(11,12)(19,20)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3/rA:39OOOOOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s10;s9;s1s11;s3s11;s13;s12;s12;s14;s4s15s18;s6s17;s7s16;s5s20s21;s5;s8;s9;s10;s10;s16;s17;s15;s2;s18;s3;s4;s6;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16913.inp" -scrdir="/scratch/" chk=000176920-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 000176920 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000332 0.000099 0.131518 0.027349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.659058e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1902.6208604866 262 616 262 84 84 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 39 39 39 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 0 304.1669999999998 AuxInfo=1/0/N:23,16,17,18,15,10,12,19,11,14,21,20,8,13,9,22,4,3,7,6,2,5,1/E:(2,3)(11,12)(19,20)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3/rA:39OOOOOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s10;s9;s1s11;s3s11;s13;s12;s12;s14;s4s15s18;s6s17;s7s16;s5s20s21;s5;s8;s9;s10;s10;s16;s17;s15;s2;s18;s3;s4;s6;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973061 0.000000 4.862047 4.739578 0.000000 4.853534 6.677052 4.856820 0.000000 6.381195 6.402073 10.687986 10.936941 0.000000 6.102298 6.084177 9.810474 10.910075 2.758278 0.000000 5.052948 5.194544 9.431199 9.023761 2.771484 4.796171 0.000000 2.503912 1.464057 4.307095 6.510968 6.499449 5.639503 5.712478 0.000000 1.477454 2.503960 5.070472 6.150110 5.768028 5.003806 5.011771 1.560060 0.000000 2.971604 2.415511 2.812398 5.768283 7.999234 7.031486 7.075530 1.534983 2.544416 0.000000 2.471389 3.105629 2.391681 4.252745 8.473923 7.800172 7.189885 2.527264 2.844452 1.516755 0.000000 2.410789 3.006853 6.527121 7.259601 4.250738 3.749630 3.746286 2.555263 1.517607 3.902023 4.290043 0.000000 1.408697 3.310983 3.674934 3.737692 7.762484 7.390457 6.299984 2.863063 2.456012 2.564120 1.413816 3.713203 0.000000 3.727303 4.264581 1.408870 3.685670 9.868415 9.205601 8.455976 3.844760 4.253381 2.556161 1.417007 5.700529 2.410379 0.000000 2.383608 4.534005 4.220525 2.469972 8.575144 8.455678 6.859723 4.262398 3.716432 3.873988 2.479311 4.790547 1.413766 2.812629 0.000000 2.769426 3.260627 7.179379 7.305239 3.752718 4.225630 2.468739 3.402492 2.543595 4.731878 4.890062 1.413378 4.090687 6.234192 4.920342 0.000000 3.689038 3.975806 7.436436 8.513154 3.745840 2.471650 4.221331 3.344544 2.533140 4.701629 5.346213 1.413083 4.931779 6.754532 6.051904 2.446984 0.000000 4.221518 5.284454 2.462161 2.394754 10.553489 10.107817 8.916819 4.986795 5.107961 3.866767 2.480418 6.481403 2.815064 1.410136 2.457765 6.839260 7.636312 0.000000 3.679332 5.374373 3.731703 1.406758 9.951614 9.755456 8.180983 5.133760 4.872752 4.363340 2.847363 6.080556 2.426788 2.424682 1.409785 6.258177 7.315835 1.412268 0.000000 4.823110 4.918049 8.772965 9.638068 2.450633 1.401898 3.695383 4.573007 3.834795 6.014532 6.654400 2.448792 6.148479 8.070625 7.179998 2.824810 1.415380 8.910044 8.500194 0.000000 4.162509 4.368032 8.559335 8.591628 2.457194 3.694683 1.401679 4.618517 3.840900 6.040761 6.296116 2.446914 5.498336 7.643198 6.257264 1.416120 2.820569 8.239758 7.610951 2.437001 0.000000 5.034365 5.110065 9.296638 9.691401 1.400991 2.398360 2.398319 5.125435 4.369552 6.612326 7.082749 2.853216 6.406976 8.482412 7.287408 2.471397 2.469059 9.197804 8.649351 1.421072 1.420093 0.000000 7.286215 6.725989 11.271598 11.857575 1.477640 3.439974 3.334650 7.029869 6.590322 8.563314 9.181459 5.117974 8.605995 10.561672 9.494750 4.574932 4.617236 11.329650 10.826168 3.344780 3.287814 2.427141 0.000000 3.435411 2.122995 4.942093 7.555858 6.352042 5.123038 6.019878 1.111878 2.165502 2.180401 3.462291 2.781224 3.901189 4.703911 5.311323 3.818185 3.086243 5.935306 6.167802 4.264635 4.822709 5.033218 6.784975 0.000000 2.109400 3.434550 5.120181 6.343187 6.244679 5.060942 5.839328 2.171803 1.110686 2.753120 3.075048 2.170267 2.827680 4.382546 4.018365 3.407921 2.693697 5.248711 5.082193 4.088245 4.586488 4.881013 7.162520 2.464130 0.000000 3.591587 3.348862 2.963750 6.264589 8.404325 7.088481 7.783407 2.171711 2.954434 1.107916 2.170016 4.318040 3.218835 2.966802 4.473810 5.370681 4.857576 4.289213 4.885316 6.226797 6.635298 7.025200 9.016182 2.379895 2.737718 0.000000 3.864286 2.502753 2.590963 6.198383 8.589342 7.691902 7.585425 2.157842 3.478022 1.103610 2.158321 4.689225 3.351769 2.760007 4.545569 5.386360 5.468569 4.118922 4.831069 6.699177 6.636760 7.235336 8.996226 2.620526 3.804094 1.769674 0.000000 2.403792 3.138744 6.779216 6.480092 4.644736 5.320720 2.746099 3.509217 2.737416 4.622139 4.498015 2.167695 3.564680 5.733754 4.202563 1.095956 3.432569 6.183696 5.511145 3.919743 2.194279 3.467756 5.405988 4.192351 3.710533 5.409195 5.223350 0.000000 4.062177 4.349349 7.261484 8.736523 4.627698 2.728713 5.319597 3.406453 2.740239 4.570496 5.353290 2.182450 5.136300 6.711384 6.324436 3.443703 1.098468 7.679958 7.495536 2.181737 3.919001 3.460319 5.449500 2.922730 2.493514 4.474351 5.367222 4.339095 0.000000 2.568192 5.053065 5.314810 2.764379 8.245153 8.367431 6.439651 4.848559 4.020032 4.733367 3.456615 4.814029 2.169827 3.907484 1.095298 4.741094 6.079801 3.461726 2.199470 7.073687 5.963010 7.040784 9.247265 5.875963 4.352987 5.333348 5.464229 3.973767 6.469270 0.000000 3.123689 0.994151 5.699445 7.203731 5.489511 5.424934 4.277026 2.017360 2.594609 3.280575 3.894318 2.553222 3.808594 5.125362 4.960070 2.539883 3.490744 6.049876 5.958796 4.219502 3.483549 4.245021 5.771644 2.459413 3.618601 4.131142 3.475620 2.557101 4.071430 5.288350 0.000000 5.315709 6.239350 2.749763 2.589156 11.643307 11.181454 9.963297 5.978852 6.182317 4.754868 3.479339 7.570081 3.909917 2.199664 3.440511 7.921916 8.710760 1.095040 2.169161 9.995210 9.318577 10.288526 12.403230 6.887741 6.282984 5.092375 4.861497 7.241939 8.719172 4.358305 7.042068 0.000000 5.671029 5.629715 0.988941 4.817167 11.619901 10.788725 10.264887 5.278968 6.000858 3.797175 3.235505 7.460225 4.392088 1.986283 4.687063 8.057785 8.401717 2.514519 3.913828 9.737696 9.445956 10.230625 12.207342 5.927396 6.041189 3.923133 3.517529 7.588990 8.232096 5.772575 6.588542 2.380923 0.000000 4.818453 6.900252 5.670700 0.988893 10.609152 10.753632 8.639817 6.767572 6.211944 6.222939 4.723382 7.167224 3.927495 4.404558 2.527554 7.089260 8.430696 3.236128 1.984249 9.468180 8.297549 9.425744 11.583439 7.825449 6.437850 6.754962 6.743105 6.236309 8.735198 2.402168 7.305326 3.561143 5.721708 0.000000 6.174348 6.201256 9.572085 10.934147 3.738287 0.989454 5.619533 5.550455 4.961420 6.831600 7.674937 3.928957 7.379533 9.049789 8.497924 4.691278 2.526524 10.006895 9.743617 1.978819 4.411669 3.239640 4.397546 4.921881 4.822973 6.737070 7.516124 5.768822 2.358835 8.491334 5.673393 11.058132 10.550961 10.836583 0.000000 4.745431 5.011532 9.049632 8.335517 3.750639 5.618018 0.989612 5.648064 4.969522 6.890762 6.834418 3.922111 5.879155 8.016112 6.297326 2.519865 4.683951 8.364106 7.571359 4.410335 1.977460 3.238249 4.290054 6.124818 5.874534 7.688512 7.370647 2.374621 5.768452 5.837966 4.169223 9.379636 9.830009 7.927118 6.378313 0.000000 7.436480 6.603044 11.114825 12.144841 2.134150 3.034682 4.108160 6.826815 6.547601 8.354472 9.138683 5.143271 8.716878 10.524409 9.730364 4.861941 4.446400 11.407068 11.028225 3.207722 3.763826 2.733697 1.106600 6.417233 7.051069 8.723361 8.737567 5.777312 5.123126 9.595271 5.702417 12.473297 12.071498 11.950862 3.889126 5.034359 0.000000 8.260397 7.815171 12.349978 12.773088 2.063015 4.104787 4.029743 8.111163 7.608913 9.643181 10.230634 6.114405 9.602499 11.612444 10.436312 5.536159 5.565767 12.344357 11.786667 4.223247 4.184485 3.317212 1.100327 7.862851 8.143386 10.081338 10.092506 6.335221 6.363303 10.122413 6.854966 13.421412 13.283678 12.448973 5.056247 4.976910 1.806359 0.000000 7.114426 6.340101 10.997071 11.516907 2.134604 4.229502 2.855096 6.864894 6.542086 8.379491 8.945108 5.133832 8.372152 10.281415 9.218952 4.372562 4.911993 11.013862 10.511756 3.830198 3.115202 2.728486 1.106147 6.728350 7.259275 8.951701 8.725311 5.042584 5.835046 8.981839 5.355816 12.066045 11.903566 11.249595 5.162801 3.704903 1.817761 1.806359 0.000000 C16H16O7 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 0 304.1669999999998 AuxInfo=1/0/N:23,16,17,18,15,10,12,19,11,14,21,20,8,13,9,22,4,3,7,6,2,5,1/E:(2,3)(11,12)(19,20)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3/rA:39OOOOOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s10;s9;s1s11;s3s11;s13;s12;s12;s14;s4s15s18;s6s17;s7s16;s5s20s21;s5;s8;s9;s10;s10;s16;s17;s15;s2;s18;s3;s4;s6;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6100632 0.1117694 0.1027455 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= 14535 NPrTT= 75222 LenC2= 11973 LenP2D= 37870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.56D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 247 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1144.06121194671 -1144.13653969117 -0.075327744454 -1144.39432666923 -0.257786978068 -1144.41593711928 -0.021610450042 -1144.42197716307 -0.006040043792 -1144.42354523546 -0.001568072390 -1144.42360759294 -0.000062357478 -1144.42361900134 -0.000011408401 -1144.42364543419 -0.000026432856 -1144.42365237509 -0.000006940902 -1144.42365086072 0.000001514374 -1144.42365276772 -0.000001907001 -1144.42365278430 -0.000000016575 -1144.42365278476 -0.000000000468 -1144.42365278484 -0.000000000074 -1144.42365278482 0.000000000019 -1144.42365278 16 1.139224962654e+03 -6.484242076489e+03 2.297972600563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 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= 710000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.84D+02 9.46D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.42D+02 1.64D+00. 117 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.38D-01 5.33D-02. 117 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.35D-04 1.53D-03. 95 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 7.07D-08 2.49D-05. 14 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 8.19D-12 2.66D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.87D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.449 4.806 197.207 4.310 10.128 125.026 470.487 2.278 406.137 22.132 33.072 224.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4984.500S 2017-09-15T03:26:55.000+02:00 -18.80278 -18.80173 -18.79518 -18.79501 -18.79333 -18.77073 -18.76052 -9.98075 -9.97945 -9.97530 -9.97176 -9.97030 -9.96673 -9.96449 -9.96175 -9.93430 -9.93319 -9.91851 -9.91384 -9.90895 -9.90504 -9.90132 -9.90103 -0.98598 -0.98065 -0.97663 -0.97244 -0.97048 -0.94446 -0.93009 -0.79316 -0.77756 -0.73508 -0.71299 -0.68492 -0.67886 -0.66874 -0.63372 -0.60716 -0.59526 -0.58010 -0.56983 -0.54275 -0.53195 -0.52447 -0.50601 -0.47323 -0.46749 -0.46351 -0.45986 -0.44865 -0.43840 -0.43608 -0.41913 -0.41493 -0.40805 -0.40380 -0.39069 -0.38154 -0.37975 -0.36352 -0.35642 -0.35602 -0.35095 -0.34919 -0.34257 -0.33907 -0.32570 -0.32194 -0.31869 -0.31470 -0.30798 -0.30458 -0.29153 -0.28581 -0.28351 -0.27230 -0.23925 -0.22444 -0.21499 -0.20569 -0.20192 -0.19260 -0.18703 -0.04686 -0.03586 -0.02460 -0.01958 0.00965 0.02878 0.03190 0.03205 0.03925 0.05121 0.06480 0.07361 0.08596 0.09167 0.10130 0.10846 0.11293 0.12880 0.13159 0.13530 0.13875 0.14922 0.15936 0.17002 0.17056 0.17491 0.17970 0.18212 0.18410 0.19070 0.19514 0.19978 0.20742 0.21243 0.21908 0.22227 0.23326 0.24127 0.24986 0.25830 0.26784 0.27544 0.27967 0.28830 0.29670 0.30347 0.31569 0.31907 0.32354 0.32691 0.33015 0.33756 0.34007 0.34357 0.34891 0.36233 0.36654 0.36774 0.37117 0.38117 0.38633 0.38994 0.39296 0.39883 0.40333 0.41247 0.41506 0.42217 0.42472 0.43240 0.43583 0.43879 0.45464 0.45851 0.47018 0.49189 0.49991 0.51686 0.52771 0.54090 0.54362 0.55287 0.56332 0.56706 0.56991 0.57626 0.58276 0.60835 0.61221 0.62687 0.63611 0.64150 0.66585 0.67783 0.68694 0.69501 0.70676 0.70875 0.71668 0.72598 0.73119 0.74569 0.75249 0.76434 0.77190 0.81017 0.82665 0.83823 0.85424 0.86234 0.87214 0.87624 0.88788 0.89376 0.90964 0.91825 0.94115 0.94637 0.94943 0.97430 0.98201 0.99068 1.02006 1.02544 1.03690 1.04506 1.05191 1.06404 1.07494 1.08023 1.08784 1.09625 1.10666 1.11252 1.13255 1.14176 1.14252 1.17357 1.18920 1.20450 1.22389 1.24825 1.27815 1.31509 1.33041 1.38884 1.41699 1.47621 1.67924 1.69112 1.71798 1.74620 1.75363 1.76579 1.87876 22.26462 22.33705 22.50872 22.52922 22.53399 22.56465 22.56911 22.58924 22.63149 22.65912 22.67244 22.68628 22.69869 22.70882 22.77576 22.79601 41.49817 41.49966 41.51909 41.52916 41.53619 41.56604 41.59387 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 O O O O O O O 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 -0.301382 -0.433413 -0.443642 -0.440913 -0.260039 -0.413194 -0.416813 -0.114748 -0.232747 -0.502280 0.241680 0.561310 0.266636 0.174407 -0.621323 -0.618902 -0.659456 -0.589726 0.373282 0.238841 0.246217 0.040198 -0.516430 0.209990 0.236369 0.219991 0.274015 0.283777 0.228823 0.246192 0.353254 0.245255 0.361649 0.356474 0.356839 0.361315 0.224661 0.233811 0.230026 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 20 21 22 23 O O O O O O O C C C C C C C C C C C C C C C C -0.301382 -0.080159 -0.081994 -0.084439 -0.260039 -0.056356 -0.055499 0.095242 0.003621 -0.008274 0.241680 0.561310 0.266636 0.174407 -0.375131 -0.335125 -0.430633 -0.344471 0.373282 0.238841 0.246217 0.040198 0.172067 0.00000 4.29703447e-01 -6.22155930e-01 -1.43532855e-01 2.93448509e+02 4.80605066e+00 1.97206534e+02 4.31028222e+00 1.01275053e+01 1.25026320e+02 -68.7991 -5.4293 -2.2719 -0.3256 -0.0004 0.0003 0.0006 24.8710 31.4409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -68.7958 24.8518 31.4027 42.7848 76.4119 90.7878 115.6533 148.8643 160.4882 182.5691 195.3748 208.9646 212.9074 229.7179 242.9003 254.6595 295.9538 297.3705 302.7192 308.4867 330.9369 336.5320 342.5239 360.3437 369.5721 371.0955 379.4808 438.9079 448.7015 479.8610 498.4015 519.4043 538.0623 573.9903 576.0574 584.2227 587.0471 595.8318 604.7520 645.1795 683.3611 694.3935 707.1542 750.1294 763.2065 794.4998 797.7124 817.5921 821.3290 845.0066 861.9459 875.3068 936.4231 950.3862 983.3447 984.5767 994.9007 1021.6403 1038.7468 1058.8605 1105.1575 1110.6637 1118.0798 1152.9359 1154.0930 1161.2373 1173.3062 1186.8047 1196.9343 1199.4529 1209.0793 1222.2886 1235.4348 1244.3652 1262.6690 1284.3820 1320.0717 1328.3377 1350.6180 1358.0935 1373.8834 1401.7203 1411.5462 1417.0786 1429.9472 1441.3514 1453.0540 1463.2688 1465.8666 1510.9853 1527.7888 1605.1235 1607.5063 1619.7649 1635.6379 2948.8373 2966.0195 2967.8449 2992.4298 3062.4510 3063.6751 3107.6412 3121.8259 3140.6243 3147.4647 3153.3835 3500.7550 3579.5961 3580.3423 3587.9521 3589.9514 2.8038 5.9658 6.3667 5.5334 6.8108 4.8574 4.7909 1.1719 4.4081 4.9637 7.0140 5.2163 5.5913 4.3785 5.5152 5.7464 5.9734 4.7361 4.7712 2.5202 3.2757 1.2106 1.1995 1.2810 1.2748 1.3151 2.0844 5.8535 5.8157 6.3892 5.1027 5.5413 6.1707 6.6884 5.3160 4.5470 4.3573 5.1204 3.5671 4.8612 4.4851 2.7564 5.1293 5.6955 3.3196 1.9549 2.6922 1.9330 1.9346 2.4995 1.9271 2.4813 3.9017 8.7536 4.8242 4.8688 3.6247 2.7962 3.1445 3.1873 1.2393 2.2731 2.0972 1.3473 1.3759 1.2598 1.2804 1.2524 1.3610 1.4535 1.6167 2.5834 1.4840 1.5146 1.2725 1.4679 1.6630 3.2527 3.0245 2.3784 1.8210 5.8402 5.6249 3.4789 1.1603 1.6596 1.8529 1.0533 1.0535 3.5438 3.2885 7.0242 6.8895 6.8322 7.8798 1.0829 1.0835 1.0305 1.0690 1.1053 1.0940 1.0913 1.1012 1.0913 1.0920 1.0926 1.0655 1.0661 1.0661 1.0660 1.0661 0.0078 0.0022 0.0037 0.0060 0.0234 0.0236 0.0378 0.0153 0.0669 0.0975 0.1577 0.1342 0.1493 0.1361 0.1917 0.2196 0.3083 0.2468 0.2576 0.1413 0.2114 0.0808 0.0829 0.0980 0.1026 0.1067 0.1768 0.6644 0.6899 0.8668 0.7468 0.8808 1.0526 1.2983 1.0394 0.9144 0.8847 1.0710 0.7686 1.1922 1.2340 0.7831 1.5113 1.8882 1.1393 0.7270 1.0094 0.7613 0.7689 1.0515 0.8435 1.1201 2.0158 4.6584 2.7484 2.7808 2.1139 1.7196 1.9991 2.1055 0.8918 1.6521 1.5447 1.0552 1.0798 1.0009 1.0385 1.0393 1.1488 1.2321 1.3925 2.2740 1.3346 1.3818 1.1953 1.4267 1.7074 3.3815 3.2507 2.5846 2.0251 6.7609 6.6032 4.1160 1.3978 2.0314 2.3050 1.3288 1.3338 4.7670 4.5224 10.6626 10.4892 10.5613 12.4205 5.5482 5.6162 5.3481 5.6401 6.1078 6.0502 6.2093 6.3234 6.3418 6.3736 6.4010 7.6933 8.0487 8.0516 8.0850 8.0948 6.8141 0.2893 0.7533 0.8341 4.6606 2.1414 0.9007 0.1648 2.0997 8.5922 1.8027 9.8531 1.7044 2.8067 2.6640 3.5720 1.5449 5.5841 28.0694 10.7382 10.5965 105.7931 117.5254 2.0102 82.2684 250.0184 37.6254 31.4927 9.3130 6.4464 2.0197 4.6118 9.0750 5.9268 20.4147 3.2960 0.4997 12.5206 18.9553 12.7248 10.7914 6.4090 12.1269 8.4831 42.8326 5.8306 18.3475 75.8379 8.4867 5.2901 15.4105 15.5756 37.1765 40.8539 141.6677 202.3483 39.4126 85.0898 81.8741 146.2431 0.5836 76.2553 280.3080 2.4657 2.6982 108.1500 68.5060 28.8772 46.2111 30.9605 64.5830 263.2173 83.0044 133.4664 11.7320 8.5786 28.3632 35.1267 59.6491 21.1417 11.0719 44.6400 2.7491 60.1412 1.0959 18.4882 62.4624 11.4214 12.8668 141.4953 73.9368 67.9015 48.4930 181.6078 194.2874 30.0919 31.5096 69.6584 53.7663 35.5729 4.7630 10.7382 32.7107 2.0089 4.2368 3.7254 17.9368 66.2246 14.0211 37.8466 39.1469 8 8 8 8 8 8 8 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 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.10 0.05 -0.03 0.03 0.08 0.05 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.03 -0.02 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.05 0.03 0.05 0.00 0.01 0.05 0.03 -0.08 -0.27 -0.17 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.03 -0.04 -0.04 -0.02 0.06 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.05 0.01 0.08 0.07 0.05 -0.02 -0.13 -0.28 -0.54 -0.06 -0.19 -0.11 -0.13 -0.60 0.00 0.00 -0.02 -0.09 0.01 -0.06 -0.11 -0.01 0.00 -0.01 -0.03 0.06 0.22 0.01 0.00 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