Gaussian 09 GINC-KIMIK2026 CBGUSER 000135506 EM64L-G09RevD.01 10-Jul-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 280.23479999999984 0 1 AuxInfo=1/0/N:23,22,19,17,15,14,13,12,18,21,9,8,16,11,10,5,4,20,7,3,2,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s2s5;s3s4;s6;s7;s4;s5;s10s12;s11s13;s6;s7;s10;s11;s1s16;s18s20;s17;s19s22;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4185.inp" -scrdir="/scratch/" chk=000135506.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 000135506 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 12 12 12 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 20 37 4 6 8 5 7 9 9 12 8 13 10 16 11 17 24 25 14 18 15 19 14 26 15 27 28 29 20 30 22 31 21 32 23 33 21 34 23 35 36 1.3612 0.9726 1.4108 1.4416 1.4147 1.4109 1.4415 1.4148 1.4092 1.3984 1.4094 1.3984 1.4191 1.4177 1.419 1.4177 1.0892 1.0891 1.3962 1.4054 1.3963 1.4054 1.391 1.0886 1.3909 1.0886 1.0884 1.0883 1.3977 1.0874 1.3977 1.087 1.3912 1.0886 1.3912 1.0886 1.3861 1.0863 1.3862 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 6 5 5 7 2 2 9 3 3 8 2 2 10 3 3 11 2 2 5 3 3 4 6 6 14 7 7 15 4 4 14 5 5 15 10 10 12 11 11 13 6 6 20 7 7 22 10 10 21 11 11 23 1 1 16 18 18 20 17 17 23 19 19 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 6 8 8 7 9 9 9 12 12 8 13 13 10 16 16 11 17 17 5 24 24 4 25 25 14 18 18 15 19 19 14 26 26 15 27 27 12 28 28 13 29 29 20 30 30 22 31 31 21 32 32 23 33 33 16 21 21 20 34 34 23 35 35 22 36 36 108.9372 119.3893 116.238 124.3727 119.38 116.2402 124.3798 120.5196 119.8157 119.6647 120.5097 119.8268 119.6635 119.1714 124.2331 116.5954 119.1774 124.2271 116.5955 123.2469 119.4957 117.2574 123.2457 119.462 117.2923 119.8467 120.6559 119.4974 119.8466 120.6579 119.4955 121.0227 120.6402 118.3371 121.0128 120.6506 118.3366 120.7542 120.7568 118.4891 120.7564 120.7561 118.4875 122.1935 120.7799 117.0266 122.1954 121.1473 116.6573 121.0118 120.5285 118.4597 121.0118 120.5403 118.448 119.9684 120.0381 119.9935 119.55 119.4501 120.9999 119.9873 119.9124 120.1003 119.5521 120.1778 120.2701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 37 37 6 6 8 8 4 4 8 8 4 4 6 6 7 7 9 9 5 5 9 9 5 5 7 7 2 2 12 12 2 2 9 9 3 3 13 13 3 3 8 8 2 2 16 16 2 2 10 10 3 3 17 17 3 3 11 11 6 6 18 18 6 6 14 14 7 7 19 19 7 7 15 15 4 4 26 26 5 5 27 27 6 6 30 30 7 7 31 31 10 10 32 32 11 11 33 33 1 1 16 16 17 17 35 35 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 20 20 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 23 16 21 9 12 9 12 10 16 10 16 5 24 5 24 8 13 8 13 11 17 11 17 4 25 4 25 3 25 3 25 14 26 14 26 2 24 2 24 15 27 15 27 14 18 14 18 20 30 20 30 15 19 15 19 22 31 22 31 12 28 12 28 21 32 21 32 13 29 13 29 23 33 23 33 10 28 10 28 11 29 11 29 1 21 1 21 23 35 23 35 20 34 20 34 22 36 22 36 18 34 18 34 19 36 19 36 -179.9953 -0.0103 -179.9859 -0.0001 0.018 -179.9961 0.005 179.9956 -179.9993 -0.0087 -0.0186 179.9852 179.9856 -0.0106 -179.9954 0.0141 0.0176 -179.9729 -0.0088 179.9663 179.977 -0.0479 -0.0181 179.9858 179.9956 -0.0005 0.0 179.9962 -179.9858 0.0103 -0.0003 -179.9968 179.9857 -0.0108 0.0005 179.9968 179.991 -0.0126 -0.0099 179.9974 179.9995 0.0067 -0.0097 179.9903 179.9991 -0.001 -179.9896 0.0059 0.0012 179.9966 -0.0007 179.9899 -179.9777 0.0129 -179.9981 0.0063 -0.0224 179.982 0.0095 -179.9956 -179.9905 0.0044 -0.0044 -179.9985 179.9955 0.0014 0.0051 179.9965 -179.9856 0.0058 0.0048 -179.9967 179.9954 -0.0061 -0.0045 -179.9995 179.9921 -0.0029 0.0002 -179.9914 179.9931 0.0015 179.9892 0.0041 -0.0065 -179.9916 0.014 -179.994 -179.9902 0.0018 0.0097 -179.9942 -179.9961 0.0 -0.014 179.9997 179.9875 0.0012 -179.9945 0.0094 -0.0095 179.9945 0.0047 179.991 -179.9873 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13861 NPrTT= 72156 LenC2= 11726 LenP2D= 38017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.60D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01728 0.01746 0.01790 0.01792 0.01817 0.01843 0.01928 0.01929 0.01929 0.01946 0.01947 0.01976 0.01991 0.01994 0.02001 0.02002 0.02007 0.02061 0.02064 0.02108 0.02108 0.02142 0.02143 0.02152 0.02152 0.02178 0.02179 0.02188 0.02195 0.02201 0.02201 0.02205 0.02240 0.02241 0.12144 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16102 0.16490 0.21998 0.22249 0.22394 0.22547 0.22688 0.22931 0.23416 0.23918 0.24403 0.24671 0.24751 0.24765 0.24993 0.25009 0.25171 0.25729 0.34910 0.34928 0.34968 0.34975 0.34976 0.34984 0.34998 0.35012 0.35090 0.35170 0.35235 0.35281 0.35336 0.36690 0.37248 0.37633 0.38427 0.39860 0.40109 0.40487 0.40649 0.40902 0.42823 0.43329 0.43407 0.43476 0.44363 0.44381 0.44851 0.45263 0.45284 0.45484 0.45588 0.45865 0.46066 0.46631 0.47251 0.47439 0.48237 0.52251 0.52902 RFO step: Lambda=-3.02562231D-06. 1 2 0.00074321 0.00000043 0.00000037 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 D100 D101 D102 D103 D104 D105 D106 2.65709 1.86933 2.74311 2.77916 2.66919 2.74229 2.77771 2.67090 2.67839 2.73747 2.67802 2.73682 2.72859 2.68761 2.72633 2.69675 2.07016 2.07009 2.73564 2.69531 2.73893 2.69825 2.60702 2.07169 2.60633 2.07207 2.07232 2.07220 2.65151 2.06502 2.65190 2.06832 2.64465 2.07156 2.64769 2.07260 2.69263 2.07430 2.68933 2.07041 2.07005 1.93830 2.08030 2.05345 2.14944 2.07975 2.05197 2.15147 2.09126 2.08792 2.10400 2.09284 2.08638 2.10396 2.07576 2.13783 2.06959 2.07939 2.14408 2.05971 2.13799 2.09720 2.04800 2.13887 2.09743 2.04689 2.09389 2.08191 2.10739 2.09077 2.08944 2.10298 2.11259 2.06631 2.10429 2.11477 2.06501 2.10340 2.11591 2.06413 2.10314 2.11531 2.06389 2.10398 2.10923 2.12378 2.05017 2.11970 2.09353 2.06995 2.12029 2.07333 2.08957 2.11245 2.07143 2.09930 2.03914 2.13388 2.11016 2.07518 2.10557 2.10243 2.09955 2.09114 2.09250 2.08552 2.10137 2.09630 3.14157 -0.00005 -3.14157 0.00003 0.00004 -3.14155 -0.00003 3.14156 3.14155 -0.00004 -0.00003 3.14156 3.14157 -0.00002 -3.14157 0.00005 0.00003 -3.14154 -0.00006 3.14151 3.14153 -0.00009 -0.00003 3.14155 3.14157 -0.00004 -0.00001 -3.14158 3.14158 0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14159 3.14157 -0.00002 -0.00001 3.14159 -3.14158 0.00002 0.00001 -3.14159 -3.14158 0.00001 3.14159 -0.00002 -0.00001 3.14157 0.00003 -3.14159 -3.14154 0.00004 3.14158 -0.00002 -0.00004 3.14154 0.00001 -3.14158 -3.14158 0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14158 -3.14156 0.00003 0.00000 3.14158 3.14157 -0.00003 -0.00001 3.14158 3.14159 0.00000 -0.00002 3.14157 3.14157 -0.00002 3.14157 0.00000 0.00000 -3.14157 0.00001 -3.14159 -3.14157 0.00001 0.00000 -3.14158 3.14158 0.00000 -0.00002 3.14158 3.14158 0.00000 -3.14157 0.00001 0.00000 3.14158 0.00002 -3.14158 -3.14156 0.00002 0.00034 -0.00016 -0.00046 0.00000 0.00023 -0.00043 -0.00001 0.00023 0.00007 -0.00002 0.00009 -0.00005 -0.00021 0.00013 -0.00032 0.00020 -0.00009 -0.00008 0.00002 -0.00011 -0.00004 0.00005 0.00006 -0.00005 0.00010 -0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00004 -0.00009 0.00008 -0.00004 -0.00007 -0.00006 -0.00036 -0.00008 -0.00010 -0.00005 -0.00004 -0.00027 0.00001 -0.00009 0.00008 -0.00002 -0.00010 0.00012 0.00009 0.00010 -0.00019 0.00008 0.00011 -0.00020 0.00001 0.00014 -0.00015 0.00001 0.00008 -0.00009 0.00000 -0.00004 0.00003 0.00002 -0.00003 0.00001 0.00003 0.00020 -0.00023 0.00008 0.00013 -0.00021 -0.00005 -0.00001 0.00006 -0.00007 -0.00001 0.00008 -0.00010 0.00003 0.00006 -0.00012 0.00004 0.00008 -0.00006 0.00009 -0.00003 0.00000 0.00005 -0.00005 -0.00012 0.00012 0.00000 -0.00005 0.00010 -0.00005 -0.00001 -0.00014 0.00015 -0.00002 -0.00003 0.00006 0.00001 0.00006 -0.00007 0.00001 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00017 -0.00057 0.00074 -0.00024 -0.00005 0.00029 0.00007 0.00047 -0.00054 0.00005 0.00040 -0.00045 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00006 0.00002 0.00005 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 2.65811 1.86909 2.74198 2.77925 2.66969 2.74128 2.77774 2.67143 2.67849 2.73765 2.67821 2.73693 2.72803 2.68791 2.72544 2.69727 2.06991 2.06986 2.73591 2.69505 2.73908 2.69839 2.60699 2.07156 2.60639 2.07193 2.07214 2.07201 2.65137 2.06483 2.65177 2.06807 2.64484 2.07145 2.64749 2.07245 2.69184 2.07404 2.68921 2.07026 2.06993 1.93655 2.08025 2.05317 2.14977 2.07956 2.05164 2.15199 2.09161 2.08828 2.10329 2.09317 2.08684 2.10317 2.07574 2.13831 2.06914 2.07939 2.14433 2.05947 2.13792 2.09700 2.04827 2.13884 2.09732 2.04702 2.09409 2.08275 2.10634 2.09117 2.08992 2.10209 2.11242 2.06583 2.10494 2.11454 2.06452 2.10412 2.11560 2.06390 2.10369 2.11487 2.06368 2.10463 2.10882 2.12440 2.04996 2.11963 2.09375 2.06981 2.11979 2.07381 2.08959 2.11217 2.07192 2.09910 2.03897 2.13331 2.11091 2.07495 2.10552 2.10272 2.09962 2.09161 2.09196 2.08557 2.10177 2.09585 3.14157 -0.00003 -3.14158 0.00002 0.00002 -3.14157 -0.00002 3.14157 3.14157 -0.00003 -0.00001 3.14157 3.14159 -0.00001 -3.14158 0.00002 0.00002 -3.14156 -0.00003 3.14156 3.14155 -0.00004 -0.00002 3.14157 3.14158 -0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 0.00001 -3.14159 -3.14158 0.00000 3.14159 -0.00001 -0.00001 3.14158 0.00002 -3.14158 -3.14157 0.00001 3.14159 -0.00002 -0.00001 3.14157 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00000 -0.00002 3.14158 3.14158 -0.00001 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14158 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000462 0.000090 0.004900 0.000743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.772577e-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 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 20 37 4 6 8 5 7 9 9 12 8 13 10 16 11 17 24 25 14 18 15 19 14 26 15 27 28 29 20 30 22 31 21 32 23 33 21 34 23 35 36 1.4061 0.9892 1.4516 1.4707 1.4125 1.4512 1.4699 1.4134 1.4173 1.4486 1.4171 1.4483 1.4439 1.4222 1.4427 1.4271 1.0955 1.0954 1.4476 1.4263 1.4494 1.4279 1.3796 1.0963 1.3792 1.0965 1.0966 1.0966 1.4031 1.0928 1.4033 1.0945 1.3995 1.0962 1.4011 1.0968 1.4249 1.0977 1.4231 1.0956 1.0954 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 20 4 4 6 5 5 7 2 2 9 3 3 8 2 2 10 3 3 11 2 2 5 3 3 4 6 6 14 7 7 15 4 4 14 5 5 15 10 10 12 11 11 13 6 6 20 7 7 22 10 10 21 11 11 23 1 1 16 18 18 20 17 17 23 19 19 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 6 8 8 7 9 9 9 12 12 8 13 13 10 16 16 11 17 17 5 24 24 4 25 25 14 18 18 15 19 19 14 26 26 15 27 27 12 28 28 13 29 29 20 30 30 22 31 31 21 32 32 23 33 33 16 21 21 20 34 34 23 35 35 22 36 36 111.0564 119.1925 117.6538 123.1538 119.1606 117.569 123.2704 119.8206 119.6288 120.5506 119.9108 119.541 120.5482 118.9325 122.4887 118.5788 119.1403 122.8469 118.0128 122.4975 120.1605 117.342 122.5483 120.1736 117.2781 119.9708 119.2845 120.7446 119.7922 119.7159 120.4919 121.0424 118.3909 120.5667 121.1674 118.3166 120.516 121.233 118.2661 120.5009 121.1985 118.2524 120.5491 120.85 121.6837 117.4664 121.45 119.9504 118.5996 121.4839 118.7929 119.7233 121.0348 118.684 120.2812 116.834 122.2625 120.9035 118.8993 120.6403 120.4604 120.2952 119.8135 119.8913 119.4914 120.3995 120.1091 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 37 37 6 6 8 8 4 4 8 8 4 4 6 6 7 7 9 9 5 5 9 9 5 5 7 7 2 2 12 12 2 2 9 9 3 3 13 13 3 3 8 8 2 2 16 16 2 2 10 10 3 3 17 17 3 3 11 11 6 6 18 18 6 6 14 14 7 7 19 19 7 7 15 15 4 4 26 26 5 5 27 27 6 6 30 30 7 7 31 31 10 10 32 32 11 11 33 33 1 1 16 16 17 17 35 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 20 20 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 16 21 9 12 9 12 10 16 10 16 5 24 5 24 8 13 8 13 11 17 11 17 4 25 4 25 3 25 3 25 14 26 14 26 2 24 2 24 15 27 15 27 14 18 14 18 20 30 20 30 15 19 15 19 22 31 22 31 12 28 12 28 21 32 21 32 13 29 13 29 23 33 23 33 10 28 10 28 11 29 11 29 1 21 1 21 23 35 23 35 20 34 20 34 22 36 22 36 18 34 18 34 19 36 19 179.9986 -0.0027 -179.9985 0.0017 0.0021 -179.9977 -0.0017 179.9981 179.9977 -0.0025 -0.0018 179.9981 179.9988 -0.0012 -179.9985 0.0028 0.0019 -179.9969 -0.0033 179.9951 179.9963 -0.0053 -0.0016 179.9973 179.9988 -0.0023 -0.0004 -179.9993 179.9994 0.0005 -0.0004 179.9991 -180.0002 -0.0007 -0.0002 -180.0001 179.9985 -0.0014 -0.0005 179.9997 -179.9992 0.001 0.0005 -179.9996 -179.9993 0.0005 179.9997 -0.0012 -0.0005 179.9987 0.0015 -179.9996 -179.9969 0.002 179.9993 -0.0014 -0.0023 179.997 0.0008 -179.9995 -179.9991 0.0007 -0.0004 180.0003 179.9995 0.0002 0.0008 -179.9995 -179.9981 0.0016 -0.0002 179.9992 179.9987 -0.0019 -0.0008 179.9994 179.9997 0.0 -0.0013 179.999 179.9985 -0.0012 -180.001 0.0002 -0.0002 -179.9989 0.0008 180.0001 -179.9985 0.0008 0.0002 180.001 179.9994 0.0002 -0.0014 179.9992 179.9992 -0.0001 -179.9988 0.0004 -0.0001 -180.0009 0.0011 -179.9995 -179.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23479999999984 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3.907032 4.210911 4.891339 4.679036 2.670513 4.965442 4.045872 2.692670 5.967044 5.178220 6.293207 4.043691 5.131265 7.139311 7.284238 0.000000 8.344680 3.458682 2.180376 2.152209 3.454626 4.671370 2.784662 3.906974 1.095442 4.888790 4.213078 2.669806 4.678043 4.045348 4.966855 5.959521 2.706555 6.290376 5.187107 7.128460 7.283660 4.056861 5.135810 5.002171 0.000000 7.578367 3.489812 4.114186 2.193296 4.912950 3.981390 5.110368 4.641629 2.702478 3.461778 6.485367 1.096289 6.339666 2.154837 6.984024 5.402534 5.108897 4.651006 7.567149 6.204108 5.902470 6.420409 7.549343 5.618009 2.416622 0.000000 6.758900 4.111518 3.488012 4.911899 2.192327 5.106731 3.977965 2.700745 4.639972 6.481911 3.462694 6.339046 1.096493 6.981474 2.154143 5.094375 5.403575 7.557623 4.650175 6.406926 7.544019 6.210878 5.900539 2.415873 5.616667 7.054344 0.000000 6.288771 3.975249 5.916764 3.460942 6.218449 3.484329 7.178322 5.386022 4.641061 2.191305 8.423374 2.154421 7.645467 1.096622 8.597499 4.653439 7.442810 2.708608 9.657925 4.895253 4.104902 8.804112 9.833138 6.046741 4.747257 2.493676 8.077271 0.000000 9.233776 5.915701 3.975166 6.219514 3.461668 7.176587 3.482815 4.640835 5.386787 8.421313 2.192668 7.646847 2.154552 8.597165 1.096563 7.429084 4.650837 9.650562 2.705914 8.790975 9.829221 4.900125 4.103404 4.747290 6.048242 8.079733 2.493343 9.653797 0.000000 2.557781 2.803379 5.186685 4.241394 4.076906 2.202140 6.537780 2.721632 5.205466 3.471321 6.903238 4.994106 4.703603 4.698649 6.081593 1.092763 7.729874 3.913607 8.315985 2.139454 3.430697 8.990791 9.255608 2.039119 6.237013 6.075816 4.303395 5.634464 6.737022 0.000000 10.095641 5.170435 2.785539 4.063330 4.223340 6.523900 2.189525 5.188249 2.706755 6.888834 3.459144 4.693800 4.975887 6.071880 4.684819 7.705431 1.094506 8.301382 3.915032 8.964615 9.241727 2.153541 3.433927 6.219841 2.029248 4.298418 6.057521 6.730033 5.622157 7.800038 0.000000 4.635782 4.685680 7.334352 4.921917 7.166407 3.465162 8.751572 5.966673 6.315227 2.177651 9.795688 4.084546 8.446878 2.709209 9.628654 3.918129 9.309857 1.096220 11.150792 3.429703 2.163693 10.709729 11.566693 6.219528 6.734209 4.787718 8.571691 2.456180 10.587228 5.009801 8.763457 0.000000 11.322112 7.333829 4.687773 7.170025 4.921508 8.750569 3.468834 6.313872 5.971237 9.794851 2.178301 8.451666 4.080147 9.631514 2.704962 9.295139 3.917535 11.145531 1.096774 10.694951 11.563173 3.438845 2.171570 6.731477 6.226802 8.579061 4.781591 10.591203 2.448712 8.770534 5.011801 11.962276 0.000000 2.742665 5.432165 8.329815 6.247910 7.726190 3.961881 9.799718 6.336077 7.647400 3.461131 10.576735 5.899492 8.739603 4.671401 10.068221 3.453051 10.642292 2.174690 11.997158 2.195663 1.097674 12.033836 12.664610 6.145333 8.331375 6.821163 8.545067 4.802737 10.871614 4.327883 10.306463 2.502444 12.645802 0.000000 12.311816 7.447394 4.709554 6.475447 5.964286 8.863362 3.456948 7.187093 5.074045 9.332450 3.933487 7.165451 6.213101 8.543806 5.382859 9.948242 2.167605 10.751794 3.431628 11.264775 11.643372 1.095611 2.186263 8.106038 4.500595 6.722020 7.289995 9.182852 5.978127 9.896207 2.471987 11.234332 4.344701 12.720394 0.000000 12.858299 8.328280 5.430761 7.727140 6.246049 9.798949 3.961230 7.645703 6.337005 10.574886 3.456282 8.741369 5.895284 10.069402 4.667851 10.629250 3.442095 11.992889 2.171706 12.020164 12.662329 2.188453 1.095422 8.329458 6.148188 8.548827 6.816907 10.873915 4.799038 10.317505 4.332588 12.647548 2.508452 13.759914 2.518656 0.000000 0.989208 5.754152 8.522560 6.960855 7.558620 4.440512 9.942418 6.157272 8.220042 4.711802 10.416118 7.093680 8.229405 6.141374 9.608437 3.235242 11.024564 3.924239 11.835254 1.988726 2.537766 12.349981 12.727288 5.569910 9.110817 8.147064 7.748042 6.603081 10.222680 3.530903 10.921284 4.653897 12.300932 2.378524 13.183317 13.802018 0.000000 0.7420547 0.1265409 0.1081058 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= 245 245 245 245 246 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 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= 13861 NPrTT= 72156 LenC2= 11696 LenP2D= 37797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.70D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 245 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -920.467215520379 -920.575890144036 -0.108674623656 -920.750222067047 -0.174331923011 -920.753651014810 -0.003428947764 -920.762554679571 -0.008903664760 -920.763554223850 -0.000999544280 -920.763583308218 -0.000029084368 -920.763592444192 -0.000009135974 -920.763383822529 0.000208621663 -920.763384067559 -0.000000245030 -920.763384091996 -0.000000024438 -920.763384488355 -0.000000396359 -920.763384507350 -0.000000018995 -920.763384508208 -0.000000000858 -920.763384508377 -0.000000000168 -920.763384508401 -0.000000000024 -920.763384508 16 9.175076485664e+02 -5.449938893808e+03 1.957216312140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.38215734e-01 -3.48912518e-01 5.93648546e-04 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 6 6 6 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 0.000860394 0.031726261 -0.000002081 0.009145147 0.029355380 -0.000015462 -0.008802327 -0.028538080 -0.000025240 0.026569454 -0.001843655 0.000021512 -0.027342553 0.001344807 -0.000016660 -0.014648801 0.016373429 0.000011544 0.008950494 -0.014740158 0.000041131 -0.013805411 -0.000279207 0.000010130 0.013686855 0.000454003 0.000011534 -0.012055434 0.004598651 -0.000009274 0.013092481 -0.008018128 0.000006443 -0.031564401 -0.030871152 -0.000007377 0.032025641 0.029937426 0.000009772 0.033096372 -0.031341117 -0.000004980 -0.033735150 0.032369083 -0.000012767 0.008350973 0.010911450 -0.000006164 -0.002531979 -0.009339835 -0.000023413 -0.014981988 0.003394986 0.000010374 0.016378301 -0.000485184 -0.000009790 0.024163024 -0.005711629 0.000010118 -0.011027040 -0.027359942 -0.000011650 -0.011783863 -0.018884488 0.000010629 0.015133091 0.017486937 0.000006685 -0.001573134 0.004319033 -0.000000727 0.001475142 -0.004299201 -0.000001119 0.004859439 -0.003051804 -0.000003264 -0.004941205 0.003121756 -0.000002683 -0.004979034 -0.002953027 0.000001822 0.005093770 0.002887301 -0.000004775 0.002207008 0.004334975 -0.000000002 -0.005711092 -0.003768465 0.000000497 0.000378482 -0.005625258 -0.000000778 -0.000550427 0.006334717 -0.000003101 -0.008628594 0.000749799 0.000002794 0.002225548 -0.005979270 0.000003194 0.006861606 0.000403698 -0.000002234 -0.015890788 0.002985911 0.000005359 0.033735150 0.012750576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.784459556345 -920.784491515278 -0.000031958934 -920.784485575538 0.000005939741 -920.784496136018 -0.000010560481 -920.784496279837 -0.000000143819 -920.784496324059 -0.000000044221 -920.784496327004 -0.000000002945 -920.784496327284 -0.000000000280 -920.784496327346 -0.000000000062 -920.784496327347 -0.000000000001 -920.784496327 10 9.160482585345e+02 -5.407172177021e+03 1.936729589703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.797631 -9.973603 -9.924098 -9.919724 -9.919506 -9.919475 -9.918046 -9.917647 -9.917306 -9.916769 -9.916648 -9.915016 -9.908145 -9.907675 -9.907498 -9.906906 -9.906844 -9.906670 -9.906486 -9.906101 -9.905731 -9.905008 -9.904990 -0.975228 -0.808802 -0.794922 -0.771372 -0.746400 -0.722643 -0.714852 -0.690076 -0.687719 -0.667165 -0.652347 -0.640643 -0.591034 -0.575508 -0.561431 -0.558046 -0.551457 -0.525568 -0.506595 -0.501363 -0.469681 -0.463517 -0.458249 -0.441029 -0.427577 -0.423200 -0.401182 -0.395564 -0.393516 -0.383630 -0.380630 -0.379065 -0.372831 -0.370791 -0.359915 -0.358358 -0.352838 -0.339034 -0.336750 -0.332322 -0.316622 -0.309273 -0.307502 -0.298913 -0.291728 -0.285727 -0.282317 -0.268518 -0.262137 -0.237166 -0.229917 -0.203277 -0.197259 -0.177505 -0.083466 -0.074075 -0.053260 -0.032499 -0.025837 0.003914 0.016291 0.027806 0.050175 0.081506 0.084453 0.091127 0.098282 0.107533 0.109694 0.123818 0.125784 0.132226 0.132757 0.133677 0.146016 0.148301 0.153598 0.159219 0.160920 0.186645 0.192694 0.203373 0.213141 0.214636 0.217271 0.220929 0.225478 0.235703 0.239278 0.241616 0.246882 0.249374 0.253451 0.260149 0.266250 0.285321 0.285473 0.286405 0.290481 0.297753 0.304772 0.311976 0.313072 0.324365 0.326870 0.327002 0.335331 0.340145 0.343295 0.350578 0.352248 0.355535 0.356086 0.360548 0.361561 0.369777 0.370749 0.372384 0.379433 0.382008 0.383909 0.386019 0.392730 0.393811 0.404392 0.408056 0.409214 0.411572 0.412091 0.415695 0.416383 0.434677 0.439245 0.439945 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13231 0.85944 0.94859 0.89881 1.02877 1.10931 1.31608 0.23082 0.37588 0.53259 1.17432 0.81370 0.74738 0.49159 0.91065 0.92076 0.77894 -0.11849 -0.16294 0.21817 1.17433 0.81369 0.74797 0.49151 0.91354 0.92085 0.77392 -0.11749 -0.17963 0.21624 1.17434 0.81376 0.75202 0.45824 0.92723 0.91285 0.76787 -0.18213 -0.32967 0.20640 1.17434 0.81375 0.75145 0.45936 0.92698 0.91269 0.77042 -0.18099 -0.32812 0.20795 1.17435 0.81372 0.75019 0.48136 0.91270 0.91807 0.77026 -0.10593 -0.15834 0.22003 1.17434 0.81374 0.74986 0.48132 0.91011 0.91930 0.77518 -0.10291 -0.13202 0.21852 1.17432 0.81382 0.74379 0.61773 0.92326 0.93971 0.76432 0.19355 0.24378 0.25283 1.17431 0.81382 0.74331 0.61567 0.92212 0.93833 0.76764 0.21087 0.24271 0.25592 1.17432 0.81384 0.75168 0.45382 0.91746 0.91287 0.78657 -0.15830 -0.30386 0.21059 1.17435 0.81381 0.75460 0.45469 0.92391 0.91400 0.76842 -0.14517 -0.28509 0.20865 1.17435 0.81397 0.74825 0.56877 0.93373 0.92073 0.76638 0.17699 0.15404 0.25606 1.17437 0.81396 0.74969 0.56970 0.93613 0.92274 0.75855 0.17627 0.15411 0.25210 1.17437 0.81396 0.74917 0.57081 0.93769 0.91941 0.75867 0.18977 0.11728 0.25405 1.17437 0.81396 0.74930 0.57109 0.93682 0.91992 0.75905 0.18590 0.11606 0.25313 1.17427 0.81399 0.74310 0.56833 0.90627 0.94246 0.79895 0.12061 0.19059 0.24976 1.17436 0.81399 0.75062 0.54942 0.92748 0.93119 0.76017 0.05719 0.15569 0.24698 1.17438 0.81398 0.75211 0.55581 0.92069 0.93586 0.75554 0.07744 0.18682 0.24724 1.17438 0.81399 0.75186 0.56129 0.91632 0.93968 0.75736 0.08151 0.18544 0.25305 1.17446 0.81393 0.77313 0.33116 0.92534 0.79549 0.80506 -0.06083 -0.04173 0.20166 1.17432 0.81410 0.74267 0.55949 0.92617 0.90533 0.80354 0.16363 0.05588 0.27486 1.17441 0.81410 0.75307 0.53692 0.92164 0.92993 0.75356 0.02974 0.09869 0.24802 1.17441 0.81413 0.75374 0.53964 0.94029 0.91327 0.75319 0.14741 -0.03125 0.24556 0.51860 0.24618 0.51878 0.24889 0.51648 0.24235 0.51635 0.24069 0.51611 0.24773 0.51568 0.24979 0.51426 0.23614 0.51953 0.25621 0.51590 0.24455 0.51625 0.24422 0.51321 0.26443 0.51614 0.25646 0.51604 0.25487 0.48471 0.15845 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 C C C 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 -0.432590 0.225927 0.245086 0.499101 0.492173 0.223596 0.192564 -0.667107 -0.684708 0.441018 0.417828 -0.513274 -0.507608 -0.485181 -0.479602 -0.508323 -0.367078 -0.419858 -0.434872 0.282324 -0.420000 -0.260056 -0.250382 0.235219 0.232334 0.241171 0.242963 0.236168 0.234535 0.249594 0.224267 0.239555 0.239530 0.222363 0.227400 0.229089 0.356832 0.00000 -6.14276001e-01 -3.26412847e-01 5.25227800e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5613 -0.8297 0.0000 1.7681 -93.1744 -118.1644 -142.6766 1.6611 0.0001 -0.0018 24.8307 -0.1593 -24.6714 1.6611 0.0001 -0.0018 -157.0933 -20.9282 -0.0366 22.6528 13.7122 -0.0051 -4.7592 2.8710 -0.0108 -0.0051 -7969.4921 -1828.0953 -159.1403 -234.6037 -0.0201 98.6908 0.0179 -0.0138 0.0428 -1884.7294 -1996.5793 -395.0063 -0.0203 0.0022 -11.5650 0 -920.7844963 6.411E-9 2.059E-4 18.4610366,-0.1184179,-18.3426187,1.234988,0.0000738,-0.0013234 C01 [X(C22H14O1)] -0.614276 -0.3264128 0.0000053 @ -0.000279987 0.000458146 -0.000000811 -0.000011653 -0.000592261 -0.000000079 0.000046357 0.000494055 0.000000282 -0.000355002 0.000581563 0.000000369 0.000410199 -0.000536421 -0.000001485 0.000106699 -0.000297604 -0.000000436 -0.000034704 0.000476073 0.000001642 0.000101171 0.000361899 0.000001024 -0.000136559 -0.000326013 -0.000000314 0.000015469 0.000578420 -0.000000604 -0.000329675 -0.000526650 0.000000658 0.000155797 -0.000095707 -0.000000433 -0.000226012 0.000084643 0.000001122 -0.000197637 -0.000162910 0.000000140 0.000279325 0.000127464 -0.000000776 -0.000101336 0.000187857 0.000000004 0.000092804 -0.000171356 -0.000001147 0.000125141 -0.000412609 0.000000605 0.000041538 0.000199764 -0.000001680 0.000104317 -0.000776504 0.000001404 -0.000012575 0.000521471 -0.000000018 -0.000021419 -0.000026277 0.000000357 -0.000027688 0.000028585 0.000000334 0.000010297 -0.000098544 -0.000000097 -0.000018094 0.000085062 0.000000450 0.000006323 0.000063619 0.000000223 -0.000008767 -0.000072721 -0.000000491 0.000022612 0.000065625 0.000000164 -0.000019628 -0.000072097 0.000000434 -0.000075441 -0.000028649 -0.000000324 0.000082913 0.000051628 -0.000000555 -0.000027124 0.000068726 -0.000000225 0.000037113 -0.000090382 0.000000378 0.000082641 -0.000040006 -0.000000390 0.000026945 0.000073168 -0.000000185 -0.000042148 -0.000055354 0.000000281 0.000177787 -0.000125704 0.000000177 280.23479999999984 AuxInfo=1/0/N:23,22,19,17,15,14,13,12,18,21,9,8,16,11,10,5,4,20,7,3,2,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s2s5;s3s4;s6;s7;s4;s5;s10s12;s11s13;s6;s7;s10;s11;s1s16;s18s20;s17;s19s22;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000135506 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C22H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23479999999984 0 1 AuxInfo=1/0/N:23,22,19,17,15,14,13,12,18,21,9,8,16,11,10,5,4,20,7,3,2,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s2s5;s3s4;s6;s7;s4;s5;s10s12;s11s13;s6;s7;s10;s11;s1s16;s18s20;s17;s19s22;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30689.inp" -scrdir="/scratch/" chk=000135506-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135506 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 12 12 12 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000775 0.000206 0.004652 0.000958 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.441819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1633.6098780837 258 608 258 77 77 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 0 280.23479999999984 AuxInfo=1/0/N:23,22,19,17,15,14,13,12,18,21,9,8,16,11,10,5,4,20,7,3,2,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s2s5;s3s4;s6;s7;s4;s5;s10s12;s11s13;s6;s7;s10;s11;s1s16;s18s20;s17;s19s22;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.928773 0.000000 7.625956 2.900406 0.000000 6.210525 1.451590 2.482344 0.000000 6.612253 2.480780 1.451157 2.849020 0.000000 3.712942 1.470670 4.370499 2.520410 3.841519 0.000000 9.027097 4.369676 1.469904 3.842975 2.518965 5.840073 0.000000 5.222746 1.412475 2.482968 2.450598 1.417150 2.535752 3.817099 0.000000 7.410109 2.482377 1.413382 1.417340 2.449901 3.817877 2.537262 2.812064 0.000000 4.238161 2.510452 5.199834 2.877212 4.990329 1.443909 6.641017 3.825891 4.294507 0.000000 9.457063 5.200955 2.511438 4.992898 2.879529 6.642484 1.442710 4.296626 3.827795 7.634496 0.000000 6.498094 2.506936 3.800019 1.448609 4.297626 2.885169 5.025662 3.777944 2.488890 2.463731 6.292440 0.000000 7.247334 3.798286 2.505148 4.297282 1.448265 5.023641 2.881541 2.488396 3.776692 6.289843 2.464527 5.745890 0.000000 5.685693 2.878759 4.943806 2.462276 5.148364 2.503784 6.270088 4.289402 3.750922 1.447637 7.454926 1.379575 6.566085 0.000000 8.626542 4.943103 2.878729 5.149630 2.463173 6.269050 2.501998 3.751097 4.290227 7.453236 1.449378 6.567633 1.379210 7.552315 0.000000 2.393103 2.536246 5.295192 3.839828 4.424241 1.422222 6.729357 3.007106 5.017033 2.464203 7.303730 4.306248 5.312995 3.791156 6.663429 0.000000 10.146983 5.305072 2.544133 4.436669 3.845826 6.740819 1.427058 5.025294 3.019352 7.313859 2.460049 5.326178 4.307095 6.676365 3.790135 7.789448 0.000000 3.736437 3.813998 6.599194 4.303484 6.278036 2.476680 8.050292 5.010576 5.720745 1.426297 9.000545 3.761726 7.498970 2.498207 8.726820 2.821926 8.740092 0.000000 10.872370 6.603200 3.819128 6.285056 4.307306 8.054467 2.482424 5.724340 5.017812 9.004122 1.427852 7.506702 3.761804 8.733324 2.497930 8.731418 2.820809 10.386121 0.000000 1.406072 3.817495 6.656040 4.976880 5.826667 2.457249 8.103794 4.409665 6.258591 2.833158 8.706192 5.134751 6.693894 4.280793 8.052971 1.403121 9.118298 2.432330 10.133967 0.000000 2.479158 4.334493 7.232396 5.178789 6.641859 2.864236 8.702291 5.260765 6.569340 2.465328 9.485120 4.928520 7.687477 3.786308 9.003254 2.460216 9.555387 1.399490 10.904013 1.424878 0.000000 11.453417 6.667288 3.828313 5.839440 4.987084 8.116270 2.468923 6.269678 4.422245 8.716645 2.837877 6.706553 5.141597 8.065604 4.287248 9.119563 1.403326 10.142923 2.439589 10.467682 10.944382 0.000000 11.788931 7.233141 4.335342 6.644868 5.179290 8.703809 2.865829 6.570065 5.263708 9.485362 2.462650 7.691077 4.926615 9.006248 3.785076 9.544868 2.451438 10.901785 1.401097 10.933157 11.567045 1.423133 0.000000 4.593932 2.179451 3.459413 3.455096 2.152786 2.781706 4.670573 1.095482 3.907032 4.210910 4.891339 4.679035 2.670513 4.965442 4.045872 2.692670 5.967044 5.178220 6.293207 4.043691 5.131265 7.139311 7.284239 0.000000 8.344679 3.458682 2.180376 2.152209 3.454626 4.671369 2.784663 3.906974 1.095442 4.888790 4.213078 2.669805 4.678043 4.045347 4.966855 5.959520 2.706555 6.290375 5.187107 7.128459 7.283660 4.056861 5.135811 5.002171 0.000000 7.578366 3.489812 4.114187 2.193296 4.912950 3.981389 5.110369 4.641628 2.702478 3.461778 6.485367 1.096288 6.339666 2.154837 6.984024 5.402533 5.108897 4.651005 7.567149 6.204107 5.902470 6.420409 7.549343 5.618008 2.416622 0.000000 6.758900 4.111518 3.488012 4.911899 2.192327 5.106730 3.977965 2.700745 4.639972 6.481911 3.462694 6.339046 1.096492 6.981474 2.154144 5.094375 5.403575 7.557623 4.650175 6.406926 7.544019 6.210878 5.900540 2.415873 5.616667 7.054343 0.000000 6.288771 3.975249 5.916765 3.460942 6.218449 3.484329 7.178323 5.386022 4.641061 2.191305 8.423374 2.154421 7.645467 1.096622 8.597499 4.653438 7.442811 2.708608 9.657925 4.895253 4.104902 8.804112 9.833138 6.046741 4.747257 2.493675 8.077271 0.000000 9.233776 5.915701 3.975166 6.219513 3.461668 7.176587 3.482814 4.640835 5.386787 8.421313 2.192668 7.646847 2.154552 8.597165 1.096563 7.429084 4.650836 9.650562 2.705914 8.790975 9.829221 4.900125 4.103404 4.747290 6.048242 8.079733 2.493343 9.653797 0.000000 2.557781 2.803379 5.186685 4.241393 4.076905 2.202139 6.537780 2.721631 5.205465 3.471321 6.903238 4.994106 4.703602 4.698648 6.081593 1.092763 7.729873 3.913606 8.315985 2.139454 3.430697 8.990791 9.255608 2.039118 6.237012 6.075815 4.303395 5.634463 6.737022 0.000000 10.095640 5.170435 2.785539 4.063330 4.223339 6.523900 2.189525 5.188248 2.706755 6.888834 3.459143 4.693800 4.975888 6.071880 4.684819 7.705431 1.094506 8.301381 3.915032 8.964614 9.241727 2.153542 3.433927 6.219841 2.029248 4.298418 6.057520 6.730032 5.622157 7.800037 0.000000 4.635781 4.685680 7.334353 4.921917 7.166407 3.465162 8.751572 5.966673 6.315228 2.177651 9.795688 4.084546 8.446878 2.709210 9.628654 3.918128 9.309857 1.096220 11.150793 3.429703 2.163692 10.709730 11.566694 6.219528 6.734209 4.787718 8.571691 2.456180 10.587228 5.009801 8.763457 0.000000 11.322112 7.333829 4.687773 7.170025 4.921508 8.750569 3.468834 6.313873 5.971237 9.794851 2.178302 8.451666 4.080148 9.631514 2.704962 9.295139 3.917535 11.145531 1.096774 10.694951 11.563174 3.438845 2.171570 6.731478 6.226802 8.579061 4.781591 10.591204 2.448713 8.770534 5.011801 11.962277 0.000000 2.742665 5.432165 8.329815 6.247910 7.726190 3.961882 9.799718 6.336077 7.647400 3.461131 10.576734 5.899491 8.739603 4.671400 10.068221 3.453052 10.642292 2.174690 11.997158 2.195663 1.097673 12.033836 12.664611 6.145332 8.331374 6.821162 8.545067 4.802736 10.871614 4.327883 10.306462 2.502443 12.645803 0.000000 12.311816 7.447394 4.709554 6.475447 5.964285 8.863362 3.456948 7.187093 5.074045 9.332450 3.933487 7.165451 6.213102 8.543806 5.382859 9.948242 2.167605 10.751793 3.431628 11.264775 11.643373 1.095611 2.186263 8.106038 4.500596 6.722020 7.289994 9.182852 5.978127 9.896206 2.471987 11.234332 4.344700 12.720394 0.000000 12.858298 8.328280 5.430760 7.727139 6.246049 9.798948 3.961229 7.645702 6.337004 10.574885 3.456282 8.741368 5.895283 10.069401 4.667851 10.629249 3.442094 11.992889 2.171706 12.020163 12.662328 2.188453 1.095421 8.329458 6.148188 8.548826 6.816906 10.873915 4.799038 10.317504 4.332588 12.647547 2.508451 13.759914 2.518655 0.000000 0.989208 5.754153 8.522560 6.960855 7.558620 4.440512 9.942418 6.157272 8.220042 4.711802 10.416118 7.093680 8.229405 6.141374 9.608437 3.235242 11.024564 3.924239 11.835254 1.988727 2.537766 12.349981 12.727289 5.569910 9.110817 8.147064 7.748043 6.603082 10.222680 3.530904 10.921284 4.653897 12.300933 2.378525 13.183317 13.802018 0.000000 C22H14O 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 0 280.23479999999984 AuxInfo=1/0/N:23,22,19,17,15,14,13,12,18,21,9,8,16,11,10,5,4,20,7,3,2,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s2s5;s3s4;s6;s7;s4;s5;s10s12;s11s13;s6;s7;s10;s11;s1s16;s18s20;s17;s19s22;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7420548 0.1265409 0.1081058 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= 13861 NPrTT= 72156 LenC2= 11696 LenP2D= 37797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.70D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -920.514352207564 -920.613669244210 -0.099317036646 -920.769630307358 -0.155961063148 -920.775312571359 -0.005682264001 -920.783342440484 -0.008029869125 -920.784644468756 -0.001302028272 -920.784681619783 -0.000037151026 -920.784691695081 -0.000010075299 -920.784489629361 0.000202065720 -920.784489921449 -0.000000292087 -920.784489909093 0.000000012356 -920.784490409984 -0.000000500891 -920.784490420911 -0.000000010927 -920.784490421555 -0.000000000643 -920.784490421807 -0.000000000252 -920.784490421813 -0.000000000005 -920.784490422 16 9.160482757113e+02 -5.407172279492e+03 1.936729635275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862171. 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= 33411 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= 1.39D-14 1.00D-09 XBig12= 1.94D+03 2.34D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.29D+02 1.95D+00. 111 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.94D+00 1.35D-01. 111 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 9.66D-04 2.22D-03. 94 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.81D-07 3.75D-05. 20 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.69D-11 6.52D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 4.67D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 560 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 528.929 1.325 260.500 -0.001 0.008 89.409 1050.766 -3.791 621.152 -0.003 0.023 137.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3632.200S 2017-07-10T02:10:53.000+02:00 -18.79763 -9.97360 -9.92410 -9.91972 -9.91951 -9.91948 -9.91805 -9.91765 -9.91731 -9.91677 -9.91665 -9.91502 -9.90814 -9.90767 -9.90750 -9.90691 -9.90684 -9.90667 -9.90649 -9.90610 -9.90573 -9.90501 -9.90499 -0.97523 -0.80880 -0.79492 -0.77137 -0.74640 -0.72264 -0.71485 -0.69008 -0.68772 -0.66716 -0.65235 -0.64064 -0.59103 -0.57551 -0.56143 -0.55805 -0.55146 -0.52557 -0.50660 -0.50136 -0.46968 -0.46352 -0.45825 -0.44103 -0.42758 -0.42320 -0.40118 -0.39556 -0.39352 -0.38363 -0.38063 -0.37907 -0.37283 -0.37079 -0.35992 -0.35836 -0.35284 -0.33903 -0.33675 -0.33232 -0.31662 -0.30927 -0.30750 -0.29891 -0.29173 -0.28573 -0.28232 -0.26852 -0.26214 -0.23717 -0.22992 -0.20328 -0.19726 -0.17751 -0.08347 -0.07407 -0.05326 -0.03250 -0.02584 0.00391 0.01629 0.02781 0.05018 0.08151 0.08445 0.09113 0.09828 0.10753 0.10969 0.12382 0.12578 0.13223 0.13276 0.13368 0.14601 0.14830 0.15360 0.15922 0.16092 0.18665 0.19269 0.20337 0.21314 0.21464 0.21727 0.22093 0.22548 0.23570 0.23928 0.24162 0.24688 0.24937 0.25345 0.26015 0.26625 0.28532 0.28547 0.28641 0.29048 0.29775 0.30477 0.31198 0.31307 0.32436 0.32687 0.32700 0.33533 0.34014 0.34329 0.35058 0.35225 0.35553 0.35609 0.36055 0.36156 0.36978 0.37075 0.37238 0.37943 0.38201 0.38391 0.38602 0.39273 0.39381 0.40439 0.40806 0.40922 0.41157 0.41209 0.41570 0.41638 0.43468 0.43924 0.43995 0.44863 0.46410 0.48755 0.48850 0.49418 0.49905 0.50125 0.50265 0.51509 0.52514 0.53771 0.55215 0.55231 0.55337 0.56487 0.58055 0.59636 0.60013 0.60466 0.61237 0.62529 0.62742 0.64077 0.64819 0.67066 0.67929 0.68401 0.69961 0.70109 0.70179 0.71129 0.73863 0.74352 0.78383 0.80172 0.81226 0.83624 0.86665 0.87983 0.89090 0.90629 0.92784 0.93682 0.94750 0.94867 0.95971 0.97458 0.99389 0.99609 0.99796 1.00856 1.01357 1.02847 1.04115 1.05814 1.07338 1.09792 1.13992 1.14650 1.15967 1.17014 1.18126 1.19648 1.21181 1.22097 1.24468 1.24869 1.28491 1.28875 1.31797 1.33056 1.39837 1.41693 1.43268 1.44597 1.48924 1.52361 1.72022 22.23327 22.40738 22.46842 22.48399 22.54669 22.56142 22.57613 22.59088 22.62273 22.64094 22.66837 22.68773 22.69907 22.70986 22.74979 22.75389 22.77001 22.77536 22.78278 22.79521 22.80761 22.83169 41.51391 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 C C C 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 -0.432590 0.225911 0.245072 0.499154 0.492226 0.223548 0.192519 -0.667102 -0.684706 0.440998 0.417799 -0.513282 -0.507617 -0.485186 -0.479606 -0.508266 -0.367028 -0.419859 -0.434866 0.282317 -0.420001 -0.260060 -0.250382 0.235221 0.232337 0.241172 0.242964 0.236165 0.234532 0.249587 0.224260 0.239553 0.239526 0.222364 0.227401 0.229089 0.356833 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 C C C C C C C C C C C C C C C C C C C C C C -0.075758 0.225911 0.245072 0.499154 0.492226 0.223548 0.192519 -0.431881 -0.452369 0.440998 0.417799 -0.272110 -0.264653 -0.249020 -0.245074 -0.258679 -0.142767 -0.180307 -0.195339 0.282317 -0.197637 -0.032658 -0.021292 0.00000 6.10410620e-01 3.33584697e-01 5.63311266e-06 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