Gaussian 09 GINC-KIMIK2121 CBGUSER 000152175 EM64L-G09RevD.01 2-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 260.20209999999986 0 1 AuxInfo=1/0/N:17,21,20,19,18,11,12,10,14,13,9,16,15,5,8,6,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s2s4;s6;s8;s3s9;s5;s7s11;s6;s8;s13;s14s15;s9;s15;s16;s18;s19s20;s4;s7;s10;s11;s12;s13;s14;s17;s17;s17;s1;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20475.inp" -scrdir="/scratch/" chk=000152175.chk nprocshared=8 mem=21GB #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 000152175 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 16 16 12 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 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 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 4 32 7 35 4 5 10 7 22 6 11 8 13 12 23 9 14 10 17 24 12 25 26 15 27 16 28 16 18 19 29 30 31 20 33 21 34 21 36 37 1.4295 0.9721 1.4257 0.9725 1.5148 1.4141 1.3971 1.5362 1.0972 1.4312 1.4767 1.4174 1.4192 1.4964 1.0966 1.3998 1.4057 1.39 1.4993 1.088 1.3397 1.0825 1.0866 1.4079 1.0883 1.4014 1.0889 1.4066 1.4059 1.4054 1.0952 1.096 1.0952 1.3951 1.0881 1.3948 1.0881 1.3907 1.086 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 4 4 5 1 1 1 3 3 7 3 3 6 5 5 8 2 2 2 4 4 12 6 6 9 8 8 10 3 3 9 5 5 12 7 7 11 6 6 15 8 8 16 13 13 16 14 14 15 9 9 9 29 29 30 15 15 20 16 16 21 18 18 21 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 35 5 10 10 3 7 22 7 22 22 6 11 11 8 13 13 4 12 23 12 23 23 9 14 14 10 17 17 9 24 24 12 25 25 11 26 26 15 27 27 16 28 28 16 18 18 15 19 19 29 30 31 30 31 31 20 33 33 21 34 34 21 36 36 20 37 37 108.5004 107.5504 121.3655 118.7103 119.8728 108.6425 108.8262 107.3289 113.6487 109.2012 109.0039 120.0631 117.562 122.3736 118.5528 124.6891 116.7569 110.1802 107.5153 107.6175 113.0174 109.7827 108.5562 120.146 120.5298 119.3242 120.9704 122.4866 116.5428 120.3911 119.2011 120.4071 121.6396 119.8297 118.5114 123.1331 117.7312 119.1353 122.8377 119.9675 117.194 121.7602 120.9718 117.268 119.1811 121.64 119.1789 118.933 121.6251 119.4419 110.654 112.0995 110.6546 106.7062 109.8604 106.7149 120.8012 120.4819 118.717 120.712 120.5522 118.7359 119.9473 119.9854 120.0673 119.9188 120.0014 120.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 35 35 35 5 5 5 10 10 10 4 4 10 10 4 4 5 5 1 1 1 3 3 3 22 22 22 3 3 11 11 3 3 6 6 5 5 13 13 5 5 8 8 2 2 4 4 23 23 6 6 14 14 6 6 9 9 8 8 17 17 8 8 8 10 10 10 5 5 25 25 6 6 27 27 8 8 28 28 13 13 18 18 13 13 16 16 14 14 15 15 15 15 33 33 16 16 34 34 18 18 36 36 1 1 1 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 7 7 7 4 4 4 4 4 4 5 5 5 5 10 10 10 10 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 13 13 13 13 12 12 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 17 17 17 17 17 17 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 7 22 4 12 23 1 7 22 1 7 22 6 11 6 11 9 24 9 24 2 12 23 2 12 23 2 12 23 8 13 8 13 12 25 12 25 9 14 9 14 15 27 15 27 11 26 11 26 11 26 10 17 10 17 16 28 16 28 3 24 3 24 29 30 31 29 30 31 7 26 7 26 16 18 16 18 15 19 15 19 14 19 14 19 20 33 20 33 21 34 21 34 21 36 21 36 20 37 20 37 19 37 19 37 46.3195 170.5336 -71.6413 -61.0205 175.4182 58.6523 95.3749 -25.9252 -147.8584 -82.0112 156.6887 34.7555 -178.1027 1.4797 -0.7465 178.8359 178.0392 -1.6638 0.613 -179.0899 153.272 -86.4283 34.9208 -85.5305 34.7692 156.1183 36.5121 156.8118 -81.8391 0.463 -179.1241 -179.0987 1.3142 14.1363 -167.4889 -166.2916 12.0832 -0.0494 179.9662 179.5704 -0.414 179.9676 0.2943 0.3738 -179.2996 99.4401 -80.7998 -22.3703 157.3897 -144.41 35.35 -0.0857 179.7806 179.8989 -0.2348 0.2026 -179.8685 -179.782 0.147 -0.1972 179.5022 179.9289 -0.3718 61.0529 -179.9589 -60.9594 -119.0752 -0.087 118.9125 -2.7345 177.5087 178.8699 -0.8869 -0.1082 179.9222 179.5737 -0.3959 0.0775 179.9782 -179.8539 0.0468 -0.1242 179.9729 179.8462 -0.0567 -179.9876 -0.0105 0.0428 -179.9801 -179.8778 0.0946 0.0225 179.9948 0.0065 179.9888 -179.971 0.0114 0.0271 179.9891 -179.9458 0.0163 -0.0415 179.9965 179.9762 0.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11068 LenP2D= 36044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.50D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00353 0.00772 0.00860 0.01315 0.01355 0.01536 0.01589 0.01683 0.01794 0.01849 0.01895 0.01922 0.01940 0.01996 0.02005 0.02028 0.02030 0.02044 0.02084 0.02085 0.02089 0.02119 0.02156 0.02172 0.02175 0.02179 0.02190 0.04051 0.04765 0.05528 0.06359 0.07138 0.07194 0.07855 0.08227 0.14046 0.15433 0.15894 0.15990 0.15994 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16020 0.16119 0.16212 0.16707 0.16896 0.19423 0.21827 0.22000 0.22533 0.23200 0.23614 0.23938 0.24154 0.24583 0.24682 0.24995 0.25001 0.25445 0.28425 0.30193 0.31544 0.32685 0.33905 0.34130 0.34147 0.34164 0.34216 0.34389 0.34940 0.35032 0.35034 0.35048 0.35059 0.35231 0.35280 0.35344 0.35737 0.36768 0.37476 0.39107 0.40003 0.40455 0.41523 0.42226 0.42369 0.43248 0.44032 0.44486 0.44844 0.45080 0.45489 0.45759 0.45896 0.46707 0.48725 0.52775 0.53059 0.55461 RFO step: Lambda=-8.44795474D-08. 1 2 3 0.00164182 0.00000267 0.00000000 0.00000225 0.00000095 0.00000095 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 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 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 2.82197 1.87340 2.80274 1.87494 2.86527 2.65606 2.70695 2.92217 2.10013 2.75370 2.78013 2.76926 2.67835 2.84537 2.09996 2.74469 2.67827 2.63465 2.86559 2.07575 2.57694 2.06791 2.06947 2.67738 2.06847 2.67528 2.06994 2.75123 2.72331 2.72270 2.09174 2.08386 2.09204 2.62979 2.07238 2.62975 2.07240 2.71980 2.07016 2.07023 1.89508 1.89149 2.10580 2.06720 2.10816 1.92704 1.81643 1.88958 2.02161 1.90728 1.89658 2.07683 2.06967 2.13614 2.08387 2.13467 2.06464 1.96004 1.85872 1.91859 1.97817 1.83967 1.90882 2.09042 2.07835 2.11437 2.06805 2.11157 2.10355 2.13859 2.06429 2.08028 2.14175 2.07580 2.06512 2.13792 2.03599 2.10875 2.13753 2.09501 2.05065 2.13435 2.08362 2.06522 2.07885 2.13074 2.07359 2.07263 2.13581 2.07475 1.94801 1.93452 1.95124 1.87966 1.86705 1.87981 2.10851 2.07305 2.10162 2.10809 2.07337 2.10173 2.10067 2.09878 2.08374 2.10076 2.09905 2.08337 0.53277 2.71320 -1.55447 -1.31406 2.79415 0.72811 1.61381 -0.44446 -2.59286 -1.46008 2.76484 0.61644 -3.04569 0.13045 0.02661 -3.08044 3.04695 -0.10205 -0.02685 3.10733 2.55871 -1.61702 0.46993 -1.60588 0.50158 2.58853 0.54813 2.65558 -1.54065 -0.00448 3.13498 3.10119 -0.04253 0.11731 -3.05942 -2.98850 0.11796 -0.01826 3.13339 3.12538 -0.00616 -3.13204 0.00922 0.00744 -3.13448 1.87344 -1.23344 -0.29036 2.88595 -2.33730 0.83901 0.01876 -3.11765 -3.13310 0.01368 0.00045 -3.14154 -3.13095 0.01025 0.00335 -3.13076 3.13978 0.00567 1.04060 3.13575 -1.04992 -2.09570 -0.00055 2.09697 -0.02322 3.08224 -3.12988 -0.02442 -0.00290 3.13799 3.13902 -0.00328 0.00415 -3.13904 -3.13706 0.00294 -0.00298 3.14015 3.13929 -0.00076 -3.13999 0.00159 0.00090 -3.14070 -3.13989 0.00107 0.00010 3.14107 -0.00037 -3.14158 3.14123 0.00003 0.00044 3.14140 -3.14052 0.00044 -0.00031 -3.14128 3.14090 -0.00007 0.00001 -0.00002 0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00000 -0.00002 0.00004 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 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-0.00001 -0.00014 0.00015 -0.00001 -0.00015 0.00015 0.00000 0.00015 -0.00016 0.00000 0.00015 -0.00016 -0.00535 -0.00541 -0.00550 -0.00129 -0.00080 -0.00114 -0.00030 -0.00061 -0.00024 -0.00013 -0.00044 -0.00007 -0.00075 -0.00094 -0.00092 -0.00111 -0.00002 0.00001 0.00015 0.00018 0.00236 0.00184 0.00230 0.00271 0.00219 0.00265 0.00243 0.00191 0.00237 0.00111 0.00116 0.00131 0.00136 0.00088 0.00131 0.00069 0.00111 -0.00055 -0.00026 -0.00061 -0.00032 0.00018 0.00044 0.00024 0.00050 -0.00288 -0.00256 -0.00238 -0.00206 -0.00275 -0.00243 -0.00020 0.00001 -0.00050 -0.00028 0.00010 0.00005 0.00040 0.00034 0.00042 0.00039 0.00020 0.00017 0.00029 0.00035 0.00032 0.00051 0.00057 0.00054 0.00090 0.00057 0.00047 0.00015 0.00005 0.00008 -0.00020 -0.00018 0.00019 0.00005 0.00025 0.00011 -0.00027 -0.00013 -0.00029 -0.00015 0.00009 0.00008 0.00011 0.00010 0.00024 0.00023 0.00010 0.00008 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00005 -0.00005 2.82157 1.87333 2.80287 1.87495 2.86530 2.65600 2.70700 2.92218 2.10014 2.75376 2.78012 2.76919 2.67833 2.84544 2.09989 2.74490 2.67824 2.63455 2.86553 2.07574 2.57695 2.06793 2.06945 2.67735 2.06849 2.67526 2.06994 2.75120 2.72338 2.72277 2.09175 2.08386 2.09203 2.62970 2.07239 2.62966 2.07242 2.71993 2.07016 2.07022 1.89529 1.89142 2.10569 2.06725 2.10822 1.92733 1.81666 1.88947 2.02131 1.90731 1.89646 2.07680 2.06974 2.13612 2.08389 2.13460 2.06469 1.95985 1.85854 1.91862 1.97797 1.83987 1.90918 2.09041 2.07831 2.11442 2.06801 2.11146 2.10370 2.13860 2.06416 2.08040 2.14170 2.07581 2.06517 2.13766 2.03623 2.10875 2.13752 2.09495 2.05072 2.13436 2.08364 2.06519 2.07882 2.13076 2.07360 2.07265 2.13579 2.07475 1.94806 1.93457 1.95118 1.87965 1.86703 1.87978 2.10851 2.07291 2.10177 2.10808 2.07322 2.10188 2.10067 2.09893 2.08358 2.10076 2.09921 2.08322 0.52742 2.70779 -1.55996 -1.31535 2.79335 0.72697 1.61351 -0.44506 -2.59310 -1.46021 2.76440 0.61636 -3.04643 0.12951 0.02569 -3.08155 3.04692 -0.10205 -0.02670 3.10752 2.56107 -1.61519 0.47223 -1.60317 0.50376 2.59117 0.55056 2.65749 -1.53828 -0.00337 3.13614 3.10250 -0.04117 0.11819 -3.05811 -2.98782 0.11907 -0.01881 3.13313 3.12477 -0.00647 -3.13186 0.00966 0.00768 -3.13398 1.87055 -1.23600 -0.29274 2.88389 -2.34005 0.83658 0.01855 -3.11763 -3.13360 0.01339 0.00055 -3.14149 -3.13055 0.01059 0.00377 -3.13038 3.13999 0.00584 1.04089 3.13610 -1.04960 -2.09519 0.00002 2.09750 -0.02232 3.08281 -3.12941 -0.02427 -0.00285 3.13806 3.13882 -0.00346 0.00433 -3.13900 -3.13681 0.00304 -0.00325 3.14002 3.13900 -0.00091 -3.13991 0.00167 0.00101 -3.14060 -3.13965 0.00130 0.00021 3.14115 -0.00038 -3.14158 3.14123 0.00004 0.00043 3.14139 -3.14050 0.00046 -0.00036 -3.14132 3.14084 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000012 0.008740 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.226710e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 4 32 7 35 4 5 10 7 22 6 11 8 13 12 23 9 14 10 17 24 12 25 26 15 27 16 28 16 18 19 29 30 31 20 33 21 34 21 36 37 1.4933 0.9914 1.4831 0.9922 1.5162 1.4055 1.4325 1.5463 1.1113 1.4572 1.4712 1.4654 1.4173 1.5057 1.1113 1.4524 1.4173 1.3942 1.5164 1.0984 1.3637 1.0943 1.0951 1.4168 1.0946 1.4157 1.0954 1.4559 1.4411 1.4408 1.1069 1.1027 1.1071 1.3916 1.0967 1.3916 1.0967 1.4393 1.0955 1.0955 -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 = -0.0001|-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 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 4 7 4 4 5 1 1 1 3 3 7 3 3 6 5 5 8 2 2 2 4 4 12 6 6 9 8 8 10 3 3 9 5 5 12 7 7 11 6 6 15 8 8 16 13 13 16 14 14 15 9 9 9 29 29 30 15 15 20 16 16 21 18 18 21 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 35 5 10 10 3 7 22 7 22 22 6 11 11 8 13 13 4 12 23 12 23 23 9 14 14 10 17 17 9 24 24 12 25 25 11 26 26 15 27 27 16 28 28 16 18 18 15 19 19 29 30 31 30 31 31 20 33 33 21 34 34 21 36 36 20 37 37 108.5798 108.3744 120.6537 118.442 120.7887 110.4113 104.074 108.265 115.8297 109.2788 108.6663 118.9938 118.5832 122.392 119.3969 122.3077 118.2953 112.3022 106.4966 109.9271 113.3406 105.4052 109.3673 119.7723 119.0805 121.1447 118.4905 120.9843 120.5246 122.5319 118.2752 119.1915 122.7132 118.9345 118.3228 122.4938 116.6535 120.8224 122.4713 120.0351 117.4937 122.2891 119.3828 118.3281 119.1094 122.0824 118.8081 118.7529 122.3728 118.8742 111.6125 110.8398 111.7979 107.6963 106.9741 107.7049 120.8089 118.7771 120.414 120.7847 118.7951 120.4202 120.3594 120.2512 119.3894 120.3646 120.2669 119.3684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 35 35 35 5 5 5 10 10 10 4 4 10 10 4 4 5 5 1 1 1 3 3 3 22 22 22 3 3 11 11 3 3 6 6 5 5 13 13 5 5 8 8 2 2 4 4 23 23 6 6 14 14 6 6 9 9 8 8 17 17 8 8 8 10 10 10 5 5 25 25 6 6 27 27 8 8 28 28 13 13 18 18 13 13 16 16 14 14 15 15 15 15 33 33 16 16 34 34 18 18 36 1 1 1 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 4 4 4 7 7 7 4 4 4 4 4 4 5 5 5 5 10 10 10 10 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 13 13 13 13 12 12 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 17 17 17 17 17 17 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 7 22 4 12 23 1 7 22 1 7 22 6 11 6 11 9 24 9 24 2 12 23 2 12 23 2 12 23 8 13 8 13 12 25 12 25 9 14 9 14 15 27 15 27 11 26 11 26 11 26 10 17 10 17 16 28 16 28 3 24 3 24 29 30 31 29 30 31 7 26 7 26 16 18 16 18 15 19 15 19 14 19 14 19 20 33 20 33 21 34 21 34 21 36 21 36 20 37 20 37 19 37 19 30.5256 155.4549 -89.0644 -75.29 160.0931 41.7175 92.4646 -25.4655 -148.5598 -83.6564 158.4135 35.3191 -174.5051 7.474 1.5244 -176.4965 174.5773 -5.8473 -1.5383 178.0371 146.6033 -92.6485 26.925 -92.01 28.7382 148.3117 31.4055 152.1537 -88.2728 -0.2568 179.6212 177.685 -2.4371 6.7213 -175.2917 -171.2285 6.7585 -1.0461 179.5301 179.0711 -0.3528 -179.4527 0.5282 0.4266 -179.5926 107.3399 -70.671 -16.6363 165.3527 -133.9174 48.0717 1.0748 -178.628 -179.5135 0.7836 0.0256 -179.9967 -179.39 0.5876 0.1921 -179.3796 179.8963 0.3247 59.6221 179.6655 -60.1559 -120.0747 -0.0313 120.1473 -1.3304 176.5995 -179.3291 -1.3992 -0.1662 179.7935 179.8525 -0.1879 0.2376 -179.854 -179.7403 0.1682 -0.1708 179.9175 179.8682 -0.0435 -179.9083 0.0911 0.0514 -179.9491 -179.9025 0.0616 0.0059 179.9699 -0.0211 -179.999 179.9795 0.0015 0.0252 179.9888 -179.9383 0.0254 -0.0179 -179.9819 179.9602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:17,21,20,19,18,11,12,10,14,13,9,16,15,5,8,6,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s2s4;s6;s8;s3s9;s5;s7s11;s6;s8;s13;s14s15;s9;s15;s16;s18;s19s20;s4;s7;s10;s11;s12;s13;s14;s17;s17;s17;s1;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.612826 0.000000 2.392182 3.220743 0.000000 1.429545 2.429718 1.514768 0.000000 3.306257 3.597587 1.414136 2.554250 0.000000 4.530834 4.862512 2.464891 3.864319 1.431154 0.000000 2.412652 1.425662 2.553689 1.536213 2.932879 4.347996 0.000000 4.948752 5.606833 2.817131 4.330944 2.448731 1.417382 5.174717 0.000000 4.371232 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5.002089 6.229692 6.699861 8.035685 3.783948 2.502865 2.494263 1.440793 5.260999 2.846074 0.000000 9.327706 9.646951 7.414089 8.782253 6.262193 4.947695 9.067341 5.150275 6.570594 7.528883 6.674378 8.012199 3.766488 4.271863 2.463285 2.856569 7.238277 1.391626 2.456203 0.000000 9.553721 10.084394 7.551409 9.010518 6.587835 5.158949 9.513651 4.943906 6.245358 7.390366 7.277247 8.633076 4.273712 3.767218 2.857169 2.462687 6.622809 2.456159 1.391603 1.439257 0.000000 2.122587 2.569223 2.155629 1.111341 3.389035 4.596174 2.174008 4.854805 4.047732 2.666825 3.859912 3.440480 5.866845 6.251323 7.074378 7.244321 5.038247 8.355370 8.634553 9.534908 9.659837 0.000000 2.310695 2.134962 3.429192 2.130499 3.859659 5.313714 1.111254 6.176910 5.884717 4.644182 3.300016 2.147510 6.176614 7.563922 7.572313 8.196977 7.169712 8.580104 9.636368 9.917308 10.396267 2.648802 0.000000 3.286423 4.661199 2.179270 2.702315 3.445188 3.943611 4.168919 3.446166 2.155043 1.098439 4.651175 4.924407 5.360261 4.648084 6.210448 5.909793 2.722387 7.632963 7.150302 8.579060 8.366075 2.422438 4.800704 0.000000 4.561914 4.256038 3.455690 3.974919 2.218020 2.797511 3.497525 4.251833 5.022422 4.679025 1.094292 2.114944 2.678615 5.192565 4.026218 5.140199 6.526241 4.667412 6.460720 6.056558 6.839093 4.953789 4.182785 5.611390 0.000000 4.063379 2.811798 3.980389 3.531694 3.484012 4.701044 2.223922 5.984247 6.270300 5.407654 2.142236 1.095117 5.013949 7.180832 6.406416 7.394646 7.752844 7.094514 8.774077 8.483729 9.243978 4.352948 2.506250 6.001744 2.444163 0.000000 5.807900 5.825568 4.152161 5.202822 2.758693 2.181732 5.152093 3.476065 4.699288 4.925368 2.661542 3.961383 1.094589 3.920435 2.153451 3.456853 6.043768 2.699170 4.645300 4.084727 4.890066 6.103122 5.950585 6.004761 1.975825 4.407034 0.000000 6.952332 7.980775 4.918582 6.399328 4.694712 3.479741 7.427125 2.175289 2.721281 4.104695 6.019795 7.175748 3.921470 1.095363 3.459417 2.162337 2.577454 4.652693 2.718678 4.903980 4.103565 6.729590 8.307112 4.819207 6.241709 8.134543 5.015681 0.000000 6.465502 7.294877 4.519455 5.763179 4.934874 4.281141 6.988584 2.907253 2.182018 3.266296 6.375440 7.208657 5.271420 2.960801 5.311492 4.293651 1.106901 6.647573 5.007412 7.088978 6.370751 5.691316 7.858189 3.493736 6.944935 8.262918 6.289235 2.392048 0.000000 5.440126 6.831366 4.054411 4.980122 4.904740 4.693053 6.408035 3.497952 2.169166 2.622374 6.333199 6.931081 5.943362 4.053051 6.294120 5.468621 1.102730 7.712012 6.362686 8.323964 7.725531 4.752150 7.104924 2.346839 7.099771 8.024484 6.865884 3.669549 1.784183 0.000000 6.023897 7.726800 4.523239 5.727601 4.951215 4.299270 7.090243 2.913745 2.184449 3.268851 6.411018 7.283545 5.295179 2.960212 5.330748 4.301453 1.107058 6.669139 5.008831 7.105349 6.378098 5.820323 7.803487 3.498499 6.964773 8.352307 6.318111 2.372818 1.779408 1.784407 0.000000 0.991360 4.469398 2.463342 2.038680 3.375278 4.360179 3.236084 4.591067 3.955223 2.875609 3.942529 3.901024 5.537297 5.879519 6.653252 6.804396 4.945225 7.895992 8.142866 9.025970 9.136132 2.572786 3.285214 2.900435 4.861412 4.802720 5.810040 6.362861 5.917330 4.812602 5.267517 0.000000 8.181475 8.209483 6.469373 7.634370 5.129171 4.146331 7.613544 4.951989 6.383689 6.984247 5.114566 6.369500 2.732065 4.657853 2.191138 3.483672 7.440452 1.096654 3.942727 2.164363 3.455039 8.502417 8.397102 8.082131 4.290757 6.661324 2.469173 5.608884 7.474610 8.432341 7.500924 8.070406 0.000000 9.048956 9.880042 7.003557 8.515061 6.400098 4.966773 9.327567 4.150832 5.114506 6.445558 7.457222 8.761117 4.663087 2.737111 3.484173 2.191060 5.048850 3.942743 1.096669 3.455122 2.164421 8.982660 10.226436 7.258482 7.331122 9.568901 5.604005 2.493243 4.692606 6.121793 4.683235 8.493697 5.039396 0.000000 3.794738 0.992177 3.940687 2.815438 4.577395 5.924888 2.027775 6.589444 6.117679 4.866401 4.270810 3.235904 6.879882 7.957757 8.207790 8.697556 7.236619 9.274714 10.109086 10.561493 10.941834 2.537829 2.288796 4.822140 5.192080 3.597199 6.767657 8.598326 7.688958 7.046093 8.110402 4.636612 9.170184 10.617283 0.000000 10.240427 10.459516 8.386196 9.710556 7.176204 5.924614 9.894099 6.222152 7.651434 8.575431 7.443592 8.751243 4.658640 5.367312 3.458498 3.951917 8.333524 2.161659 3.439335 1.095483 2.195231 10.496611 10.720025 9.636407 6.719523 9.122738 4.792389 5.980767 8.170481 9.419406 8.188563 9.973085 2.498696 4.349153 11.398208 0.000000 10.598320 11.157189 8.597735 10.069413 7.668762 6.231571 10.601083 5.922681 7.160009 8.362477 8.372696 9.728313 5.369177 4.660758 3.952546 3.458105 7.385647 3.439193 2.161834 2.195029 1.095517 10.694467 11.485568 9.303727 7.923491 10.332961 5.966058 4.814213 7.062032 8.482373 7.065802 10.146956 4.348909 2.499061 12.008753 2.514126 0.000000 0.6436757 0.1798818 0.1485104 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= 234 234 235 235 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11006 LenP2D= 35739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.53D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.555250269239 -882.673729350817 -0.118479081578 -882.856735442095 -0.183006091278 -882.871860977275 -0.015125535180 -882.877775263240 -0.005914285964 -882.880059119282 -0.002283856042 -882.880058201469 0.000000917813 -882.880097938898 -0.000039737429 -882.880099753344 -0.000001814447 -882.880105176517 -0.000005423172 -882.880105308804 -0.000000132287 -882.880105366344 -0.000000057540 -882.880105512378 -0.000000146033 -882.880105526819 -0.000000014441 -882.880105528716 -0.000000001897 -882.880105528742 -0.000000000026 -882.880105528785 -0.000000000043 -882.880105529 17 8.798248261226e+02 -5.168827321501e+03 1.849884478655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654942. IVT= 197704 IEndB= 197704 NGot= 2818572288 MDV= 2386091679 LenX= 2386091679 LenY= 2386032674 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18878515e-01 -9.52943109e-01 -8.73247077e-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 8 8 6 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 -0.019892142 0.013204502 -0.025125174 0.008462465 0.010663988 0.030592582 0.000956787 0.025424609 0.006257378 0.013763754 0.005377162 0.009189756 -0.018694243 0.009700246 -0.004960779 0.008148826 0.023333197 -0.002722436 0.002777680 0.000446798 -0.018219758 0.022040147 -0.013409097 0.001821486 -0.030841543 -0.033937500 0.000925716 0.008065529 -0.005090532 0.000619321 0.017662336 -0.015038581 0.002704895 -0.015330315 0.009171109 -0.002925373 -0.013344655 0.005562851 -0.001253316 0.004680264 -0.004072209 0.000726658 -0.022286736 0.019202495 -0.002113746 -0.003974266 -0.026382220 0.001970165 0.001917665 -0.004065468 0.000376097 0.021582294 0.017776637 -0.000865249 0.028388379 -0.002138805 0.000913503 -0.013362692 0.030283303 -0.003088824 0.005268563 -0.032791238 0.002996401 -0.003872139 -0.005387927 0.011732688 -0.006516715 -0.003095725 -0.012249666 -0.003089094 -0.005783575 0.002123916 0.007216647 0.005125228 -0.001128388 -0.004543256 0.005071825 0.000375835 -0.002130902 0.004577036 -0.000315862 -0.001556283 -0.004166363 0.000405668 0.007292748 -0.003677610 0.003776197 -0.004795429 -0.000619911 0.000011319 0.007639234 -0.004338443 -0.002711698 0.006253862 -0.012761338 -0.008606531 -0.003797350 0.004683834 -0.000474395 -0.000784958 -0.006057651 0.000503463 -0.013416625 -0.009763761 0.008683260 0.003946746 0.005022254 -0.000309219 0.006165412 -0.002049121 0.000364110 0.033937500 0.011899704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.903054495958 -882.903082672655 -0.000028176697 -882.903081916727 0.000000755928 -882.903083210171 -0.000001293444 -882.903083204287 0.000000005884 -882.903083257851 -0.000000053565 -882.903083259671 -0.000000001819 -882.903083259752 -0.000000000081 -882.903083259831 -0.000000000080 -882.903083260 9 8.784523885240e+02 -5.119055842117e+03 1.825858078882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654942. IVT= 197704 IEndB= 197704 NGot= 2818572288 MDV= 2386091679 LenX= 2386091679 LenY= 2386032674 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85941 0.94802 0.91909 1.21748 1.21320 0.99219 0.45953 0.42640 0.28529 1.13241 0.85940 0.95007 0.91896 1.09528 1.28832 1.03810 0.30982 0.49729 0.33724 1.17433 0.81375 0.74880 0.43985 0.89916 0.91998 0.78389 -0.17422 -0.16537 0.22551 1.17444 0.81390 0.73712 0.64792 0.89873 0.92440 0.72686 0.10901 0.19052 0.06431 1.17432 0.81373 0.74890 0.50349 0.91525 0.91563 0.77640 -0.08328 -0.09048 0.20322 1.17433 0.81369 0.74811 0.48302 0.91971 0.91216 0.77345 -0.09398 -0.23425 0.22286 1.17443 0.81401 0.73922 0.64000 0.92208 0.89146 0.74154 0.20784 0.08924 0.01809 1.17433 0.81373 0.74738 0.50735 0.92475 0.90537 0.77869 -0.09328 -0.25858 0.20637 1.17439 0.81383 0.75298 0.41165 0.92385 0.89503 0.75726 -0.07572 -0.16919 0.20177 1.17436 0.81390 0.74678 0.58623 0.93244 0.91935 0.77276 0.22983 0.24646 0.27120 1.17437 0.81396 0.75266 0.53439 0.94138 0.91198 0.76369 0.04317 0.11544 0.24747 1.17441 0.81402 0.75393 0.53030 0.91281 0.92039 0.75425 -0.00675 0.10670 0.23457 1.17432 0.81384 0.74493 0.60896 0.92158 0.93941 0.76363 0.23067 0.22594 0.25660 1.17432 0.81383 0.74454 0.62464 0.92359 0.93735 0.76431 0.24255 0.18965 0.26762 1.17435 0.81376 0.75291 0.45409 0.92929 0.91036 0.76907 -0.11072 -0.31802 0.20311 1.17434 0.81376 0.75332 0.45563 0.92692 0.91455 0.76835 -0.09268 -0.34540 0.20028 1.17418 0.81427 0.72148 0.73849 0.93649 0.87514 0.92367 0.27717 0.16766 0.22160 1.17438 0.81399 0.75284 0.55202 0.92465 0.92954 0.75790 0.09204 0.18443 0.25017 1.17438 0.81399 0.75260 0.55188 0.91264 0.94122 0.75927 0.07985 0.19926 0.25120 1.17441 0.81413 0.75373 0.53788 0.93243 0.91749 0.75376 0.05912 0.05581 0.24710 1.17441 0.81413 0.75400 0.53692 0.94223 0.90801 0.75304 0.14626 -0.03277 0.24653 0.51587 0.27490 0.50961 0.25437 0.51650 0.24000 0.51936 0.26546 0.51503 0.25836 0.51844 0.24781 0.51761 0.22816 0.50755 0.25597 0.51278 0.24341 0.50787 0.25913 0.48569 0.16599 0.51619 0.24001 0.51626 0.24067 0.49082 0.17268 0.51594 0.25464 0.51598 0.25498 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 O O C 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 -0.453000 -0.426898 0.334319 -0.287213 0.122817 0.280887 -0.237903 0.293890 0.314153 -0.693319 -0.298523 -0.194633 -0.679874 -0.682390 0.421819 0.430922 -0.850170 -0.431946 -0.436285 -0.245858 -0.242759 0.209231 0.236023 0.243503 0.215186 0.226614 0.233747 0.254227 0.236482 0.243816 0.233004 0.348311 0.243791 0.243073 0.336496 0.229417 0.229044 0.00000 4.24485023e-01 -7.58418270e-01 -1.77470904e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0789 -1.9277 -0.4511 2.2547 -107.7249 -105.7590 -132.5308 5.0750 -2.1335 -3.0901 7.6133 9.5793 -17.1926 5.0750 -2.1335 -3.0901 23.8425 10.2535 -9.6953 16.1073 -4.8427 30.6629 5.4766 -10.9403 -9.4449 5.2985 -6174.8687 -1889.1319 -356.1596 51.1157 -211.0809 43.4716 -10.8846 54.6052 20.0340 -1417.4054 -1392.4173 -427.5399 -51.0520 43.9787 39.8242 0 -882.9030833 8.466E-9 3.043E-5 5.6603111,7.1219386,-12.7822497,3.773166,-1.5862276,-2.2973867 C01 [X(C19H16O2)] 0.424485 -0.7584183 -0.1774709 @ -0.000025451 -0.000038112 -0.000009391 -0.000003898 0.000024757 0.000095385 -0.000016476 -0.000019359 0.000014044 0.000033899 0.000031397 0.000056547 -0.000024704 0.000019774 -0.000017080 0.000017061 -0.000063910 0.000019986 0.000030758 -0.000019556 -0.000147549 0.000019281 0.000084829 -0.000025068 -0.000061935 -0.000047380 -0.000005206 0.000042650 -0.000011098 -0.000000717 0.000011501 -0.000003506 0.000012303 -0.000005512 0.000009158 0.000019830 0.000019435 0.000012656 0.000003731 -0.000003583 -0.000015951 0.000001465 -0.000005634 -0.000059254 0.000005266 -0.000042912 0.000042598 -0.000006114 0.000004873 0.000027179 -0.000007528 0.000057958 0.000007889 0.000005263 0.000052861 0.000014318 -0.000005832 -0.000052600 0.000051463 -0.000003280 -0.000011212 -0.000086642 0.000008469 -0.000019722 0.000011429 -0.000031401 -0.000004007 0.000008488 0.000048446 -0.000010577 0.000015201 -0.000003593 0.000003315 0.000001986 0.000009033 0.000012016 0.000001449 -0.000005625 -0.000004267 -0.000001074 0.000011017 0.000001395 0.000002099 -0.000007647 -0.000010145 -0.000006713 -0.000009176 -0.000003330 -0.000006964 -0.000014266 -0.000011539 0.000001683 -0.000008272 0.000011059 0.000050416 -0.000003446 -0.000008926 -0.000008725 0.000008988 -0.000015922 -0.000010812 -0.000007232 0.000006452 -0.000008218 -0.000005144 0.000016257 -0.000023374 0.000007964 0.000001577 0.000011881 -0.000004169 260.20209999999986 AuxInfo=1/0/N:17,21,20,19,18,11,12,10,14,13,9,16,15,5,8,6,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s2s4;s6;s8;s3s9;s5;s7s11;s6;s8;s13;s14s15;s9;s15;s16;s18;s19s20;s4;s7;s10;s11;s12;s13;s14;s17;s17;s17;s1;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000152175 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:17,21,20,19,18,11,12,10,14,13,9,16,15,5,8,6,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s2s4;s6;s8;s3s9;s5;s7s11;s6;s8;s13;s14s15;s9;s15;s16;s18;s19s20;s4;s7;s10;s11;s12;s13;s14;s17;s17;s17;s1;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17647.inp" -scrdir="/scratch/" chk=000152175-Freq.chk nprocshared=8 mem=21GB #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 000152175 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 16 16 12 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 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 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 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 (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| 0.000135 0.000032 0.031011 0.005848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.362566e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1531.8422836932 242 568 242 73 73 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 37 37 37 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 0 260.20209999999986 AuxInfo=1/0/N:17,21,20,19,18,11,12,10,14,13,9,16,15,5,8,6,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s2s4;s6;s8;s3s9;s5;s7s11;s6;s8;s13;s14s15;s9;s15;s16;s18;s19s20;s4;s7;s10;s11;s12;s13;s14;s17;s17;s17;s1;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.662286 0.000000 2.471499 3.398336 0.000000 1.493325 2.516268 1.516233 0.000000 3.338991 3.795152 1.405528 2.539201 0.000000 4.563492 5.127715 2.466664 3.867587 1.457194 0.000000 2.396724 1.483146 2.594850 1.546346 2.967928 4.418129 0.000000 5.019626 5.921514 2.858187 4.370095 2.523343 1.465429 5.287884 0.000000 4.466332 5.635742 2.478648 3.835957 2.902016 2.524043 5.057050 1.452429 0.000000 3.248100 4.484352 1.432455 2.533720 2.467509 2.845621 3.877325 2.446469 1.394196 0.000000 3.589708 3.375321 2.473555 2.887426 1.471180 2.566063 2.516502 3.889970 4.371136 3.799644 0.000000 3.236471 2.394813 2.885283 2.550158 2.488444 3.814945 1.505707 5.006622 5.199974 4.313021 1.363658 0.000000 5.686756 5.989348 3.778671 5.054757 2.517915 1.417321 5.314241 2.474940 3.803153 4.262082 3.003603 4.361405 0.000000 6.378937 7.263548 4.275196 5.786622 3.811194 2.484972 6.669287 1.417279 2.499510 3.751105 5.050281 6.267073 2.826138 0.000000 6.924666 7.328179 4.950870 6.329333 3.825233 2.484417 6.700107 2.874197 4.326543 5.134886 4.420226 5.777053 1.416810 2.471178 0.000000 7.230335 7.901820 5.157097 6.646530 4.343910 2.887007 7.299798 2.481235 3.808780 4.927703 5.296312 6.620720 2.476672 1.415697 1.455889 0.000000 5.575794 6.873149 3.864258 5.054871 4.418052 3.921784 6.389658 2.583934 1.516406 2.528019 5.886197 6.672887 5.058604 2.967424 5.275041 4.381850 0.000000 8.116650 8.346649 6.253633 7.554484 5.018326 3.808283 7.744498 4.314980 5.767343 6.549374 5.315504 6.643391 2.500621 3.779676 1.441115 2.493689 6.674343 0.000000 8.620996 9.313163 6.570622 8.068660 5.784413 4.327349 8.739416 3.807972 5.002089 6.229692 6.699861 8.035684 3.783947 2.502864 2.494262 1.440792 5.260998 2.846073 0.000000 9.327706 9.646951 7.414089 8.782253 6.262193 4.947696 9.067341 5.150275 6.570594 7.528883 6.674378 8.012199 3.766488 4.271863 2.463285 2.856569 7.238277 1.391626 2.456203 0.000000 9.553721 10.084395 7.551410 9.010518 6.587836 5.158950 9.513651 4.943906 6.245359 7.390366 7.277248 8.633077 4.273713 3.767218 2.857169 2.462687 6.622808 2.456159 1.391603 1.439258 0.000000 2.122586 2.569223 2.155628 1.111341 3.389035 4.596174 2.174008 4.854805 4.047732 2.666825 3.859912 3.440480 5.866845 6.251323 7.074378 7.244322 5.038247 8.355370 8.634552 9.534908 9.659837 0.000000 2.310696 2.134961 3.429192 2.130499 3.859658 5.313714 1.111253 6.176910 5.884717 4.644181 3.300016 2.147509 6.176614 7.563921 7.572313 8.196977 7.169712 8.580104 9.636367 9.917307 10.396267 2.648801 0.000000 3.286423 4.661200 2.179269 2.702315 3.445188 3.943610 4.168919 3.446166 2.155043 1.098438 4.651175 4.924407 5.360260 4.648084 6.210447 5.909793 2.722388 7.632963 7.150301 8.579060 8.366075 2.422438 4.800704 0.000000 4.561914 4.256038 3.455690 3.974919 2.218020 2.797511 3.497524 4.251833 5.022422 4.679025 1.094292 2.114944 2.678615 5.192565 4.026218 5.140199 6.526241 4.667412 6.460719 6.056558 6.839094 4.953788 4.182784 5.611390 0.000000 4.063379 2.811798 3.980390 3.531694 3.484012 4.701044 2.223922 5.984248 6.270301 5.407654 2.142237 1.095117 5.013950 7.180833 6.406417 7.394646 7.752845 7.094515 8.774077 8.483729 9.243979 4.352948 2.506250 6.001744 2.444163 0.000000 5.807900 5.825568 4.152161 5.202822 2.758692 2.181732 5.152092 3.476065 4.699288 4.925368 2.661541 3.961383 1.094590 3.920435 2.153452 3.456854 6.043768 2.699171 4.645300 4.084727 4.890068 6.103122 5.950584 6.004761 1.975824 4.407034 0.000000 6.952332 7.980776 4.918583 6.399328 4.694713 3.479741 7.427125 2.175289 2.721281 4.104696 6.019796 7.175749 3.921470 1.095364 3.459417 2.162337 2.577454 4.652693 2.718678 4.903980 4.103565 6.729590 8.307112 4.819207 6.241709 8.134544 5.015681 0.000000 6.465503 7.294878 4.519455 5.763180 4.934875 4.281142 6.988585 2.907253 2.182018 3.266297 6.375441 7.208658 5.271420 2.960801 5.311492 4.293652 1.106901 6.647573 5.007412 7.088978 6.370751 5.691317 7.858189 3.493736 6.944935 8.262919 6.289235 2.392048 0.000000 5.440125 6.831367 4.054411 4.980122 4.904740 4.693053 6.408034 3.497951 2.169166 2.622374 6.333199 6.931081 5.943361 4.053051 6.294119 5.468620 1.102730 7.712011 6.362685 8.323964 7.725530 4.752150 7.104924 2.346839 7.099770 8.024484 6.865883 3.669549 1.784183 0.000000 6.023896 7.726800 4.523239 5.727601 4.951215 4.299269 7.090242 2.913745 2.184449 3.268851 6.411018 7.283545 5.295178 2.960213 5.330748 4.301453 1.107057 6.669138 5.008831 7.105349 6.378098 5.820323 7.803486 3.498498 6.964772 8.352308 6.318111 2.372818 1.779408 1.784406 0.000000 0.991360 4.469398 2.463342 2.038680 3.375278 4.360179 3.236084 4.591068 3.955223 2.875609 3.942529 3.901025 5.537297 5.879519 6.653252 6.804397 4.945226 7.895992 8.142866 9.025970 9.136133 2.572785 3.285214 2.900435 4.861413 4.802720 5.810040 6.362862 5.917331 4.812602 5.267517 0.000000 8.181475 8.209483 6.469374 7.634369 5.129172 4.146332 7.613544 4.951989 6.383689 6.984247 5.114565 6.369500 2.732065 4.657853 2.191139 3.483673 7.440453 1.096655 3.942727 2.164363 3.455040 8.502417 8.397101 8.082130 4.290757 6.661324 2.469173 5.608884 7.474611 8.432341 7.500925 8.070406 0.000000 9.048955 9.880043 7.003557 8.515061 6.400098 4.966773 9.327566 4.150831 5.114505 6.445558 7.457222 8.761117 4.663087 2.737111 3.484173 2.191060 5.048849 3.942742 1.096670 3.455122 2.164421 8.982660 10.226435 7.258481 7.331121 9.568902 5.604005 2.493242 4.692605 6.121792 4.683234 8.493697 5.039396 0.000000 3.794739 0.992177 3.940687 2.815439 4.577395 5.924889 2.027776 6.589445 6.117680 4.866402 4.270811 3.235905 6.879882 7.957757 8.207790 8.697557 7.236620 9.274714 10.109086 10.561493 10.941835 2.537830 2.288796 4.822141 5.192081 3.597199 6.767657 8.598327 7.688958 7.046093 8.110402 4.636612 9.170184 10.617283 0.000000 10.240427 10.459516 8.386197 9.710556 7.176205 5.924615 9.894098 6.222152 7.651434 8.575431 7.443592 8.751243 4.658641 5.367312 3.458498 3.951917 8.333523 2.161660 3.439335 1.095483 2.195231 10.496611 10.720024 9.636407 6.719523 9.122738 4.792389 5.980767 8.170482 9.419405 8.188563 9.973085 2.498697 4.349153 11.398209 0.000000 10.598320 11.157190 8.597736 10.069413 7.668763 6.231572 10.601083 5.922681 7.160009 8.362478 8.372696 9.728314 5.369178 4.660758 3.952546 3.458105 7.385647 3.439193 2.161835 2.195029 1.095516 10.694468 11.485568 9.303727 7.923491 10.332962 5.966059 4.814214 7.062032 8.482374 7.065803 10.146957 4.348910 2.499062 12.008754 2.514126 0.000000 C19H16O2 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 0 260.20209999999986 AuxInfo=1/0/N:17,21,20,19,18,11,12,10,14,13,9,16,15,5,8,6,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s2s4;s6;s8;s3s9;s5;s7s11;s6;s8;s13;s14s15;s9;s15;s16;s18;s19s20;s4;s7;s10;s11;s12;s13;s14;s17;s17;s17;s1;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6436757 0.1798818 0.1485104 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= 12561 NPrTT= 64750 LenC2= 11006 LenP2D= 35739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.53D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 234 234 234 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.606792257377 -882.714351916501 -0.107559659124 -882.873416561531 -0.159064645030 -882.892537221057 -0.019120659526 -882.899792145104 -0.007254924047 -882.902953798005 -0.003161652901 -882.902971362089 -0.000017564083 -882.903003312591 -0.000031950502 -882.903005733615 -0.000002421024 -882.903068348646 -0.000062615031 -882.903068412437 -0.000000063791 -882.903068576642 -0.000000164205 -882.903068681161 -0.000000104520 -882.903068698273 -0.000000017112 -882.903068699839 -0.000000001566 -882.903068699903 -0.000000000065 -882.903068699940 -0.000000000036 -882.903068700 17 8.784524830776e+02 -5.119055983161e+03 1.825858147690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655342. IVT= 198104 IEndB= 198104 NGot= 2818572288 MDV= 2386091279 LenX= 2386091279 LenY= 2386032274 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468232. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.24D+03 2.37D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.57D+02 2.76D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.55D+00 1.03D-01. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.13D-04 1.68D-03. 83 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 9.18D-08 3.10D-05. 11 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.39D-11 2.11D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 4.31D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.372 -7.319 238.864 0.189 -5.635 103.856 775.360 -6.482 560.071 -3.880 -18.473 172.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2563.800S Sat Sep 2 12:15:41 2017 -18.76096 -18.75954 -9.95617 -9.95397 -9.92367 -9.92246 -9.92095 -9.92087 -9.92081 -9.92058 -9.91595 -9.91155 -9.91119 -9.91030 -9.91020 -9.90950 -9.90886 -9.90870 -9.90787 -9.90391 -9.89918 -0.93113 -0.91906 -0.80838 -0.78390 -0.75057 -0.73457 -0.70968 -0.69106 -0.68674 -0.65938 -0.64683 -0.62412 -0.58992 -0.57002 -0.55559 -0.54169 -0.53525 -0.49671 -0.48175 -0.47289 -0.45724 -0.45202 -0.42626 -0.42394 -0.41740 -0.41183 -0.40284 -0.39418 -0.38318 -0.37998 -0.37910 -0.36976 -0.36239 -0.35563 -0.34786 -0.34688 -0.33567 -0.32954 -0.32129 -0.31069 -0.30306 -0.28971 -0.28590 -0.28170 -0.27502 -0.26740 -0.25291 -0.22592 -0.22347 -0.21842 -0.21085 -0.17497 -0.09928 -0.06018 -0.04876 -0.02065 0.00771 0.02403 0.04875 0.06191 0.08305 0.08841 0.09064 0.10047 0.10449 0.10862 0.11983 0.12505 0.12830 0.13297 0.13698 0.14059 0.14447 0.15037 0.15819 0.15980 0.16594 0.17892 0.18142 0.19465 0.20445 0.20805 0.21174 0.21792 0.22370 0.23432 0.24098 0.24507 0.25703 0.26166 0.26363 0.26883 0.27696 0.28229 0.28577 0.29360 0.30517 0.30569 0.31392 0.31838 0.31999 0.32091 0.32980 0.33567 0.34004 0.34622 0.35436 0.36175 0.36607 0.36881 0.37636 0.37681 0.38314 0.38832 0.39027 0.39537 0.39890 0.40500 0.40859 0.40979 0.42075 0.43139 0.43825 0.44122 0.45127 0.45737 0.46017 0.47021 0.47648 0.49278 0.49721 0.50970 0.51845 0.52972 0.53770 0.54404 0.55717 0.56080 0.56360 0.57628 0.59641 0.60739 0.61296 0.62000 0.62863 0.63196 0.65798 0.66762 0.67716 0.68546 0.69520 0.70981 0.73121 0.76745 0.78095 0.78339 0.81386 0.83742 0.85130 0.86416 0.86829 0.87556 0.89020 0.90425 0.93043 0.94579 0.95827 0.96614 0.96772 0.99007 0.99973 1.01229 1.01376 1.03029 1.04280 1.06554 1.07381 1.07680 1.09401 1.10093 1.12430 1.14529 1.16837 1.17525 1.19312 1.20226 1.23423 1.24685 1.25979 1.26839 1.30394 1.31746 1.33707 1.39231 1.42136 1.42755 1.45681 1.51057 1.67938 1.74280 22.26408 22.43571 22.49359 22.52185 22.56445 22.57203 22.60359 22.63070 22.64277 22.64584 22.67144 22.68995 22.72378 22.74628 22.75964 22.76881 22.79625 22.79952 22.82870 41.50588 41.52185 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 O O C 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 -0.452995 -0.426907 0.334372 -0.287250 0.122758 0.280913 -0.237863 0.293896 0.314167 -0.693374 -0.298514 -0.194638 -0.679873 -0.682378 0.421809 0.430953 -0.850166 -0.431950 -0.436301 -0.245851 -0.242763 0.209232 0.236023 0.243503 0.215189 0.226608 0.233749 0.254229 0.236481 0.243813 0.233001 0.348309 0.243793 0.243074 0.336496 0.229413 0.229043 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 O O C C C C C C C C C C C C C C C C C C C -0.104686 -0.090411 0.334372 -0.078018 0.122758 0.280913 -0.001840 0.293896 0.314167 -0.449871 -0.083325 0.031970 -0.446124 -0.428149 0.421809 0.430953 -0.136871 -0.188158 -0.193228 -0.016438 -0.013720 0.00000 4.35466929e-01 7.52577011e-01 1.75934536e-01 3.88371731e+02 -7.31868182e+00 2.38863939e+02 1.89367301e-01 -5.63460084e+00 1.03855631e+02 -9.7404 -5.8857 -0.0008 -0.0006 -0.0005 1.9769 40.0476 45.8364 73.2441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9969 45.7889 73.2406 98.7049 127.8079 143.2454 185.0268 194.0831 198.8057 227.2992 241.7977 251.9205 263.7685 272.0509 307.1873 318.5646 366.1602 380.0312 419.5031 429.8006 468.8649 473.8677 490.6605 503.3273 549.0873 552.8108 570.6338 598.8165 618.1825 631.8023 648.4655 700.7233 711.6876 754.2348 759.9006 781.1159 782.2535 824.7721 834.1287 861.4539 878.9828 887.1921 898.9606 903.3557 922.8681 935.7807 952.7814 967.8408 971.7503 978.5292 990.7255 991.9328 1014.4159 1041.8172 1045.7307 1062.7548 1128.1565 1144.1322 1171.4256 1171.8634 1182.0400 1194.0683 1215.8494 1230.8585 1235.9465 1260.4987 1285.3823 1295.4494 1308.2187 1323.1593 1333.6711 1354.7247 1381.4929 1393.1902 1399.8570 1412.1010 1415.8911 1431.4832 1445.9377 1453.8567 1470.2785 1477.2524 1486.3008 1554.2505 1562.7367 1590.6031 1612.8814 1636.5455 1648.2469 2949.9499 2968.5646 2970.1101 3043.4322 3084.7965 3104.8140 3118.9907 3123.7973 3134.6046 3138.7224 3142.6639 3147.4398 3161.9414 3165.1650 3539.0815 3558.5436 5.3679 5.0713 4.1685 4.1093 5.0046 4.6733 2.2355 1.5489 1.1272 3.5357 4.0408 4.2966 1.1029 3.7043 4.0203 4.3210 4.0395 4.3907 3.4516 5.3808 2.5746 4.6057 4.9418 4.5735 3.9450 4.1074 4.9683 3.4703 6.3934 4.8786 5.3873 5.0320 5.1946 1.4135 1.7841 2.7808 3.5536 2.0850 4.0240 1.6761 3.7383 1.6215 2.3236 1.8774 4.9941 2.2942 4.1137 1.4436 2.2831 1.8283 1.3505 2.0945 2.2932 2.5995 1.5853 2.2462 1.9841 1.9518 1.0875 1.0826 1.0784 1.2758 1.6544 1.4544 1.5111 1.1826 2.3242 1.5908 2.5004 1.4242 2.2565 1.8264 2.2875 2.1676 1.7400 2.6172 2.3880 2.9410 5.9606 3.0517 1.0460 1.9778 1.4303 5.9841 7.3656 5.4602 6.5544 6.5356 7.1555 1.0843 1.0831 1.0381 1.0971 1.0979 1.0907 1.0859 1.0890 1.0865 1.0902 1.0948 1.0890 1.1002 1.0973 1.0663 1.0665 0.0051 0.0063 0.0132 0.0236 0.0482 0.0565 0.0451 0.0344 0.0262 0.1076 0.1392 0.1607 0.0452 0.1615 0.2235 0.2584 0.3191 0.3736 0.3579 0.5856 0.3335 0.6093 0.7010 0.6826 0.7008 0.7395 0.9532 0.7332 1.4395 1.1474 1.3347 1.4557 1.5502 0.4738 0.6070 0.9997 1.2812 0.8357 1.6496 0.7329 1.7017 0.7520 1.1063 0.9026 2.5060 1.1837 2.2002 0.7967 1.2702 1.0315 0.7810 1.2142 1.3904 1.6624 1.0214 1.4947 1.4878 1.5053 0.8792 0.8760 0.8877 1.0718 1.4409 1.2982 1.3600 1.1070 2.2625 1.5730 2.5213 1.4691 2.3647 1.9749 2.5722 2.4788 2.0089 3.0749 2.8207 3.5507 7.3424 3.8004 1.3322 2.5430 1.8616 8.5170 10.5982 8.1393 10.0459 10.3131 11.4534 5.5592 5.6234 5.3955 5.9870 6.1557 6.1946 6.2238 6.2610 6.2897 6.3277 6.3706 6.3560 6.4810 6.4766 7.8690 7.9567 0.4731 0.1998 0.1863 0.9811 0.1514 1.3091 53.0037 42.2222 50.3564 0.1048 0.7603 4.0046 175.9363 9.8913 1.4460 2.8600 16.9697 2.4586 0.2384 2.5297 18.0463 2.2766 0.1944 5.5983 1.3102 12.3922 4.8153 3.0585 2.5272 4.3948 0.3812 17.7877 2.3893 19.2446 48.1859 2.3228 1.7886 8.6651 10.5444 0.8741 6.7419 12.7722 66.8646 38.7850 66.9451 2.2145 10.3849 3.4090 77.2601 19.8917 0.0022 6.3302 4.6264 8.0098 4.4351 5.0171 25.7786 13.9417 9.8816 17.9392 53.4959 21.9131 8.4400 16.3881 27.0172 0.5481 2.0387 8.8116 9.1957 1.5830 12.0762 28.0092 0.6125 5.2756 11.2453 5.4961 20.6784 0.6036 1.3634 14.5160 13.8798 17.7256 1.4828 2.0082 2.5023 3.9748 6.9566 2.1027 0.8984 64.4661 26.5271 37.7780 18.0732 17.4680 25.2268 2.9876 0.1125 2.7101 4.7952 33.9765 2.3022 46.1235 31.7085 2.8429 7.5433 8 8 6 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 -0.14 -0.01 -0.07 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