Gaussian 09 GINC-KIMIK2028 CBGUSER 000183731 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:8,9,22,5,6,21,10,11,12,13,19,20,16,17,4,3,7,18,14,15,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:48OOCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s15;s2;s16s18;s17s18;s2;s21;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10625.inp" -scrdir="/scratch/" chk=000183731.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183731 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 16 16 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 14 15 18 21 4 5 6 23 7 24 25 8 26 27 9 28 29 10 11 30 31 32 33 34 35 12 36 13 37 14 38 14 39 16 17 19 40 20 41 19 20 42 43 22 44 45 46 47 48 1.3925 1.4031 1.3738 1.4646 1.5476 1.5433 1.5429 1.12 1.503 1.1086 1.1092 1.5267 1.1079 1.1072 1.5265 1.1093 1.1081 1.402 1.4079 1.0958 1.0965 1.0957 1.0954 1.0964 1.096 1.398 1.0899 1.3916 1.0898 1.3975 1.0868 1.4061 1.0874 1.3959 1.4064 1.3989 1.0892 1.3873 1.0896 1.4014 1.4149 1.0848 1.0886 1.5158 1.1033 1.1034 1.0993 1.0994 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 14 18 4 4 4 5 5 6 3 3 3 7 7 24 3 3 3 8 8 26 3 3 3 9 9 28 4 4 10 5 5 5 30 30 31 6 6 6 33 33 34 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 1 1 16 15 15 19 15 15 20 2 2 19 16 16 18 17 17 18 2 2 2 22 22 44 21 21 21 46 46 47 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 15 21 5 6 23 6 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 11 11 30 31 32 31 32 32 33 34 35 34 35 35 12 36 36 13 37 37 14 38 38 14 39 39 12 13 13 16 17 17 19 40 40 20 41 41 19 20 20 18 42 42 18 43 43 22 44 45 44 45 45 46 47 48 47 48 48 118.3973 118.2126 109.625 111.6021 107.7593 112.6126 107.9209 107.1065 111.9592 109.5854 109.7225 110.7501 109.5794 105.012 112.5857 109.4587 109.8919 109.1737 109.7847 105.7115 114.6812 108.6008 108.7882 109.3725 109.3166 105.6974 120.5945 119.9484 119.4571 111.7 111.5408 111.1076 107.4112 107.4629 107.3928 111.0496 111.4973 111.6092 107.4938 107.5577 107.4215 120.9049 119.8882 119.2069 120.7955 119.7198 119.4845 118.2635 120.5971 121.1362 118.3389 121.8609 119.7999 124.778 112.9437 122.2397 121.5039 115.5507 122.6758 118.8647 120.3508 120.7839 118.6123 119.7272 121.6579 125.5354 112.5021 121.9622 118.8142 119.4865 121.6985 119.0686 121.6946 119.2367 103.006 108.3889 108.4367 112.8556 112.8532 110.8363 111.2547 111.2526 111.4427 106.4173 108.1385 108.1273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 15 15 14 14 21 21 18 18 18 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 3 3 24 24 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 11 11 4 4 10 10 7 7 36 36 7 7 37 37 10 10 38 38 11 11 39 39 1 1 17 17 1 1 16 16 15 15 40 40 15 15 41 41 2 2 20 20 2 2 19 19 2 2 2 44 44 44 45 45 45 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 14 14 15 15 18 18 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 12 13 16 17 19 20 22 44 45 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 11 10 11 10 11 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 36 12 36 13 37 13 37 14 38 14 38 14 39 14 39 1 13 1 13 1 12 1 12 19 40 19 40 20 41 20 41 18 42 18 42 18 43 18 43 16 42 16 42 17 43 17 43 46 47 48 46 47 48 46 47 48 15.942 -166.2822 61.0919 -124.7212 1.254 -178.9417 179.3803 -60.8262 59.5678 -165.5038 71.203 -43.6071 69.0287 -54.2645 -169.0746 -48.2953 -171.5885 73.6014 168.8431 47.2269 -68.4477 -66.2718 172.112 56.4374 51.7359 -69.8803 174.4452 64.9979 -57.6748 -172.259 -58.7986 178.5287 63.9445 -177.2846 60.0426 -54.5416 -99.8854 80.1146 22.7481 -157.2519 138.136 -41.864 -57.782 62.4377 -177.7702 63.996 -175.7843 -55.9922 179.4487 -60.3317 59.4605 -177.5559 62.5924 -57.548 -55.3005 -175.1522 64.7074 59.9865 -59.8653 179.9943 -179.8824 0.1029 0.1176 -179.8971 -179.9058 -0.0526 0.0942 179.9474 -0.2053 179.1585 179.8093 -0.8268 -0.2068 -179.9646 179.9398 0.182 177.6667 0.0884 -1.6936 -179.2719 -177.7243 0.1158 2.0386 179.8788 173.8074 -5.9199 0.0397 -179.6876 -173.735 5.6893 0.3766 179.8009 -0.3116 -179.9977 179.4145 -0.2717 -0.5029 179.5856 -179.9155 0.1729 179.9646 -0.3564 0.1778 179.8568 -179.5732 0.3406 0.2391 -179.8472 58.9553 -59.513 179.7291 -57.706 -176.1743 63.0678 175.6721 57.2038 -63.5542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 13309 LenP2D= 41046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.84D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00128 0.00262 0.00324 0.00424 0.00528 0.00557 0.00849 0.00997 0.01493 0.01884 0.01997 0.02006 0.02019 0.02045 0.02065 0.02072 0.02077 0.02090 0.02102 0.02105 0.02112 0.02115 0.02132 0.02148 0.02153 0.02167 0.02406 0.03046 0.03396 0.03519 0.03891 0.04295 0.04699 0.04744 0.04919 0.05180 0.05393 0.05468 0.05469 0.05485 0.05552 0.05574 0.05671 0.05760 0.05777 0.08656 0.08846 0.09547 0.10959 0.12442 0.12564 0.13148 0.13566 0.15469 0.15507 0.15954 0.15989 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16013 0.16021 0.16028 0.16036 0.16062 0.16140 0.16310 0.17883 0.19350 0.21946 0.21996 0.22057 0.22408 0.22890 0.22954 0.22962 0.23269 0.23858 0.23976 0.24141 0.24184 0.24954 0.25817 0.26684 0.28774 0.29128 0.29398 0.29949 0.30219 0.30766 0.31560 0.32182 0.32321 0.32723 0.32757 0.32812 0.32847 0.32964 0.33136 0.33300 0.33320 0.33754 0.33834 0.34109 0.34146 0.34154 0.34178 0.34249 0.34272 0.34627 0.34832 0.34838 0.34910 0.34968 0.35031 0.35106 0.35384 0.35508 0.35957 0.40843 0.41379 0.41689 0.41943 0.44250 0.45004 0.45188 0.45266 0.45434 0.45782 0.46196 0.46870 0.48694 0.49870 0.52233 RFO step: Lambda=-1.07448000D-08. 1 2 3 0.00275658 0.00000233 0.00000000 0.00000121 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.67928 2.68524 2.65514 2.78793 2.95463 2.93534 2.93993 2.10278 2.87559 2.09250 2.09621 2.91799 2.09698 2.09598 2.92200 2.09281 2.09331 2.67876 2.68578 2.09155 2.08843 2.08952 2.08919 2.08915 2.08912 2.67068 2.07316 2.66246 2.07315 2.67083 2.06790 2.67076 2.06785 2.66618 2.67187 2.67145 2.06854 2.65730 2.06712 2.67984 2.68008 2.06686 2.06736 2.88445 2.09768 2.09741 2.08497 2.08488 2.08860 2.11085 2.05444 1.91445 1.96336 1.86678 1.98182 1.87108 1.85953 1.99427 1.90414 1.87675 1.91730 1.91093 1.85498 1.99836 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0.00001 -0.00003 0.00002 0.00002 0.00100 0.00109 -0.00040 -0.00029 -0.00025 -0.00023 -0.00002 0.00000 -0.00001 -0.00189 -0.00178 -0.00177 -0.00170 -0.00160 -0.00159 -0.00174 -0.00164 -0.00163 -0.00045 -0.00052 -0.00057 -0.00055 -0.00063 -0.00068 -0.00062 -0.00070 -0.00075 -0.00091 -0.00087 -0.00079 -0.00078 -0.00074 -0.00066 -0.00078 -0.00073 -0.00066 -0.00035 -0.00053 -0.00044 -0.00062 -0.00041 -0.00059 0.00056 0.00054 0.00054 0.00064 0.00063 0.00063 0.00072 0.00070 0.00070 0.00049 0.00057 0.00043 0.00047 0.00056 0.00042 0.00039 0.00047 0.00033 -0.00038 -0.00033 -0.00021 -0.00016 0.00034 0.00026 0.00017 0.00009 0.00005 0.00015 0.00000 0.00010 0.00003 -0.00007 0.00011 0.00001 0.00027 0.00016 0.00017 0.00006 -0.00029 -0.00020 -0.00019 -0.00010 0.00012 0.00008 0.00000 -0.00004 -0.00011 -0.00009 0.00000 0.00002 0.00000 0.00000 0.00004 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00007 -0.00003 -0.00005 0.00000 0.00004 0.00002 2.67931 2.68527 2.65512 2.78787 2.95463 2.93533 2.93999 2.10276 2.87562 2.09252 2.09621 2.91799 2.09698 2.09596 2.92194 2.09281 2.09333 2.67878 2.68578 2.09156 2.08845 2.08953 2.08921 2.08914 2.08913 2.67066 2.07316 2.66249 2.07315 2.67082 2.06791 2.67074 2.06785 2.66619 2.67188 2.67143 2.06855 2.65731 2.06713 2.67985 2.68008 2.06686 2.06736 2.88446 2.09769 2.09742 2.08499 2.08489 2.08859 2.11066 2.05447 1.91443 1.96337 1.86690 1.98169 1.87115 1.85950 1.99430 1.90409 1.87673 1.91724 1.91102 1.85500 1.99825 1.88823 1.91128 1.90067 1.91140 1.84787 2.01487 1.89013 1.89735 1.90355 1.89989 1.85117 2.12383 2.10573 2.05362 1.93779 1.95095 1.93670 1.87903 1.88000 1.87630 1.92812 1.95051 1.95142 1.87658 1.87353 1.88018 2.12619 2.08197 2.07499 2.12053 2.08443 2.07822 2.07818 2.10233 2.10257 2.08577 2.12323 2.07415 2.16018 2.01861 2.10200 2.14575 2.03151 2.10211 2.09230 2.09734 2.09351 2.09089 2.07794 2.11433 2.17679 2.01414 2.09226 2.09124 2.07559 2.11631 2.09749 2.11471 2.07099 1.86474 1.91077 1.91036 1.94156 1.94164 1.89446 1.93120 1.93099 1.92195 1.89039 1.89416 1.89416 0.48988 -2.72577 0.76818 -2.46697 0.01127 -3.12715 3.13571 -1.04310 1.03147 -2.98296 1.14681 -0.85800 1.07673 -1.07668 -3.08149 -0.95913 -3.11255 1.16582 3.06448 0.94174 -1.06455 -1.00551 -3.12825 1.14865 1.04335 -1.07939 -3.08568 1.17605 -0.96318 -2.96709 -1.01123 3.13273 1.12882 -3.06685 1.07711 -0.92680 -1.91923 1.21871 0.22708 -2.91817 2.25795 -0.88730 -0.96490 1.13368 -3.05515 1.15101 -3.03360 -0.93925 -3.11899 -1.02042 1.07394 -3.13029 1.06429 -1.04492 -0.99822 -3.08683 1.08714 1.01420 -1.07441 3.09956 3.13159 -0.01999 -0.00645 3.12515 -3.12776 0.01936 0.01032 -3.12574 -0.00401 3.12238 -3.13565 -0.00926 -0.00365 -3.13552 3.13244 0.00057 3.07513 0.01097 -0.05126 -3.11541 -3.07744 -0.00725 0.05471 3.12490 3.05733 -0.07488 0.01296 -3.11926 -3.05614 0.07830 -0.00561 3.12883 -0.00956 -3.14122 3.12268 -0.00898 -0.00510 3.13951 -3.13939 0.00522 -3.13934 -0.00791 -0.00106 3.13037 -3.13619 0.00246 0.00842 -3.13612 1.04620 -1.04902 3.14025 -1.03839 -3.13361 1.05566 3.13034 1.03512 -1.05880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.014853 0.002757 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.144828e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 14 15 18 21 4 5 6 23 7 24 25 8 26 27 9 28 29 10 11 30 31 32 33 34 35 12 36 13 37 14 38 14 39 16 17 19 40 20 41 19 20 42 43 22 44 45 46 47 48 1.4178 1.421 1.405 1.4753 1.5635 1.5533 1.5557 1.1127 1.5217 1.1073 1.1093 1.5441 1.1097 1.1091 1.5463 1.1075 1.1077 1.4175 1.4213 1.1068 1.1051 1.1057 1.1056 1.1055 1.1055 1.4133 1.0971 1.4089 1.0971 1.4133 1.0943 1.4133 1.0943 1.4109 1.4139 1.4137 1.0946 1.4062 1.0939 1.4181 1.4182 1.0937 1.094 1.5264 1.11 1.1099 1.1033 1.1033 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 14 18 4 4 4 5 5 6 3 3 3 7 7 24 3 3 3 8 8 26 3 3 3 9 9 28 4 4 10 5 5 5 30 30 31 6 6 6 33 33 34 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 1 1 16 15 15 19 15 15 20 2 2 19 16 16 18 17 17 18 2 2 2 22 22 44 21 21 21 46 46 47 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 15 21 5 6 23 6 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 11 11 30 31 32 31 32 32 33 34 35 34 35 35 12 36 36 13 37 37 14 38 38 14 39 39 12 13 13 16 17 17 19 40 40 20 41 41 19 20 20 18 42 42 18 43 43 22 44 45 44 45 45 46 47 48 47 48 48 120.943 117.7107 109.69 112.4922 106.9585 113.55 107.205 106.5431 114.2633 109.0991 107.5296 109.8534 109.4881 106.2825 114.4973 108.1828 109.5123 108.8968 109.515 105.8732 115.4391 108.2973 108.7101 109.0695 108.8533 106.0677 121.6942 120.6423 117.6632 111.0285 111.7818 110.9612 107.6603 107.7166 107.5057 110.479 111.7472 111.8091 107.5255 107.3445 107.7245 121.8223 119.2878 118.8875 121.4977 119.428 119.0735 119.0711 120.4534 120.4696 119.5067 121.6513 118.8397 123.7783 115.6501 120.4347 122.9459 116.3937 120.4411 119.8808 120.1702 119.9468 119.7997 119.0566 121.1424 124.723 115.3993 119.8774 119.8189 118.9204 121.2582 120.1774 121.1631 118.6593 106.8416 109.4781 109.4529 111.2429 111.2494 108.5471 110.6499 110.6383 110.1193 108.3132 108.526 108.5263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 15 15 14 14 21 21 18 18 18 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 3 3 24 24 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 11 11 4 4 10 10 7 7 36 36 7 7 37 37 10 10 38 38 11 11 39 39 1 1 17 17 1 1 16 16 15 15 40 40 15 15 41 41 2 2 20 20 2 2 19 19 2 2 2 44 44 44 45 45 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 14 14 15 15 18 18 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 12 13 16 17 19 20 22 44 45 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 11 10 11 10 11 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 36 12 36 13 37 13 37 14 38 14 38 14 39 14 39 1 13 1 13 1 12 1 12 19 40 19 40 20 41 20 41 18 42 18 42 18 43 18 43 16 42 16 42 17 43 17 43 46 47 48 46 47 48 46 47 28.0111 -156.2378 44.0369 -141.3301 0.6598 -179.1589 179.6641 -59.765 59.0995 -170.8031 65.8094 -49.0586 61.79 -61.5975 -176.4655 -54.8544 -178.2419 66.8901 175.6074 53.988 -60.9612 -57.5797 -179.1991 65.8516 59.8149 -61.8045 -176.7537 67.4346 -55.1366 -169.9563 -57.8943 179.5345 64.7148 -175.6732 61.7557 -53.0641 -109.9438 69.8572 13.0358 -167.1632 129.3942 -50.8048 -55.3164 64.9239 -175.0783 65.9111 -173.8486 -53.8509 -178.7463 -58.506 61.4917 -179.3801 60.9467 -59.8944 -57.221 -176.8942 62.2647 58.087 -61.5862 177.5727 179.4491 -1.1263 -0.3577 179.067 -179.2272 1.0939 0.5817 -179.0972 -0.2326 178.8907 -179.6595 -0.5362 -0.2108 -179.6479 179.4692 0.0321 176.1767 0.6193 -2.9464 -178.5038 -176.3078 -0.4035 3.1452 179.0494 175.1655 -4.2949 0.7424 -178.7181 -175.0976 4.4914 -0.3212 179.2678 -0.5478 -179.9785 178.9139 -0.5168 -0.2925 179.8802 -179.8727 0.3 -179.8717 -0.4546 -0.0606 179.3565 -179.6894 0.1422 0.4825 -179.686 59.9456 -60.1044 179.9241 -59.491 -179.541 60.4875 179.3554 59.3054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:8,9,22,5,6,21,10,11,12,13,19,20,16,17,4,3,7,18,14,15,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:48OOCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s15;s2;s16s18;s17s18;s2;s21;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.510317 0.000000 6.414827 10.677009 0.000000 5.669032 10.073634 1.547648 0.000000 7.874018 12.190688 1.543325 2.526162 0.000000 6.540957 10.109489 1.542915 2.556179 2.567798 0.000000 4.166962 8.716924 2.528620 1.503003 3.858312 3.120880 0.000000 8.790445 13.030638 2.553908 3.894052 1.526681 3.132745 5.039940 0.000000 7.381444 10.444273 2.584125 3.141723 3.098350 1.526488 3.897836 3.796160 0.000000 3.712576 7.578201 3.453267 2.523781 4.837710 3.465168 1.401973 5.999508 3.917202 0.000000 3.618444 8.757606 3.271271 2.520714 4.521687 4.073697 1.407905 5.522923 5.117926 2.426745 0.000000 2.472285 6.303202 4.660936 3.813118 6.115481 4.588647 2.435868 7.184386 5.132269 1.398047 2.812522 0.000000 2.332998 7.699800 4.519014 3.805182 5.858653 5.062292 2.434114 6.779233 6.102417 2.809936 1.391599 2.454934 0.000000 1.392527 6.390691 5.068723 4.283011 6.520011 5.253881 2.780019 7.497797 6.083159 2.399556 2.402368 1.397499 1.406111 0.000000 1.403098 4.115952 7.245960 6.543517 8.752460 7.107297 5.062443 9.654677 7.790591 4.267476 4.790405 2.877255 3.620329 2.401303 0.000000 2.442144 3.708547 7.237337 6.778441 8.777874 6.823761 5.375873 9.539253 7.485610 4.474097 5.275948 3.195840 4.259949 3.052587 1.395877 0.000000 2.376768 3.604920 8.414569 7.553602 9.885983 8.328415 6.087922 10.880632 8.897393 5.242288 5.823445 3.863909 4.636031 3.467093 1.406440 2.458936 0.000000 4.145992 1.373816 9.436697 8.819685 10.958280 8.962231 7.427735 11.809299 9.396231 6.351604 7.405482 5.033395 6.329041 5.032372 2.748229 2.410535 2.415293 0.000000 3.702819 2.467627 8.422452 7.981771 9.956412 7.853976 6.626394 10.699592 8.367747 5.590381 6.637172 4.344419 5.644162 4.388995 2.406418 1.398938 2.830821 1.401387 0.000000 3.648455 2.318844 9.448667 8.644836 10.941339 9.189007 7.210288 11.906445 9.650833 6.218483 7.071745 4.852330 5.923140 4.678085 2.402350 2.824725 1.387270 1.414865 2.462709 0.000000 6.442552 1.464602 11.072709 10.639221 12.580008 10.326139 9.351514 13.303618 10.617519 8.184957 9.478829 7.004161 8.499086 7.201874 5.058206 4.281618 4.846080 2.436153 2.884729 3.680733 0.000000 7.771839 2.332805 12.520141 12.035846 14.017136 11.761535 10.754274 14.770194 11.974876 9.552344 10.897768 8.370987 9.898487 8.584060 6.374612 5.733402 5.937151 3.640136 4.350560 4.626841 1.515803 0.000000 6.099490 10.616054 1.120033 2.169594 2.167972 2.156781 2.666729 2.717402 3.512134 3.744387 2.918074 4.727813 4.089164 4.841288 7.030538 7.027939 8.259454 9.334970 8.279557 9.341712 11.019248 12.499922 0.000000 6.171878 10.156232 2.185034 1.108571 2.857880 2.754134 2.160691 4.306318 2.751941 2.651805 3.412947 4.035366 4.572476 4.791841 6.892016 7.097456 7.811237 8.971147 8.192494 8.814739 10.701763 12.045097 3.089392 0.000000 6.103854 10.813190 2.187269 1.109197 2.638257 3.505658 2.146320 4.042221 4.068637 3.335579 2.706527 4.510449 4.056579 4.768410 7.117997 7.515425 8.046678 9.530719 8.768872 9.222172 11.472219 12.856536 2.592869 1.759615 0.000000 7.999516 12.624354 2.179129 2.657749 1.107935 3.513674 4.000408 2.160866 4.061121 5.154914 4.460805 6.401618 5.843873 6.664115 8.999120 9.184002 10.066863 11.352768 10.425035 11.204982 13.121043 14.553462 2.560343 3.093078 2.290131 0.000000 8.390416 12.427512 2.184189 2.836700 1.107241 2.791006 4.274289 2.168202 2.725194 5.045823 5.176545 6.406133 6.504054 7.006638 9.172536 9.177813 10.249411 11.246189 10.282267 11.245831 12.795142 14.191609 3.091494 2.723767 3.019064 1.765756 0.000000 5.617466 9.035053 2.168647 2.764380 3.511508 1.109306 2.749352 4.106911 2.164282 2.799762 3.647909 3.718268 4.393347 4.398187 6.091458 5.736985 7.340890 7.886951 6.755954 8.159614 9.246269 10.694009 2.466431 3.042018 3.814992 4.329782 3.807413 0.000000 7.209608 10.674140 2.170202 3.501643 2.834320 1.108104 4.047762 2.812279 2.162666 4.445222 4.794607 5.447068 5.731797 5.994812 7.761072 7.352229 9.049260 9.548331 8.351516 9.875831 10.781111 12.233716 2.431691 3.798727 4.334811 3.858975 3.172455 1.767373 0.000000 8.550848 12.977056 2.809560 4.166053 2.183708 3.514788 5.096818 1.095776 4.503965 6.159721 5.306770 7.216349 6.487172 7.333649 9.485080 9.383140 10.745144 11.723727 10.590645 11.808628 13.263291 14.755013 2.511345 4.810251 4.248387 2.543183 3.092579 4.302141 3.090408 0.000000 8.962758 12.836683 2.843651 4.304312 2.182282 2.837728 5.347639 1.096505 3.377300 6.105995 5.955534 7.262325 7.127198 7.689232 9.697635 9.429044 10.962030 11.671225 10.502939 11.894905 12.994016 14.450614 3.088306 4.597580 4.693243 3.085904 2.526363 3.826017 2.230913 1.766949 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2.777365 3.535318 1.107469 2.735567 4.130838 2.176313 3.056434 3.414881 3.914722 4.195803 4.401081 6.186512 5.736101 7.563809 8.087569 6.814819 8.409763 9.359990 10.854543 2.472138 3.131581 3.796823 4.335048 3.878184 0.000000 7.283955 10.906040 2.180145 3.531101 2.874322 1.107731 4.074663 2.815517 2.173697 4.683737 4.636035 5.653090 5.605775 6.048074 7.888434 7.401921 9.280628 9.756160 8.440031 10.126245 10.893562 12.372991 2.420165 3.875802 4.334502 3.854384 3.326029 1.769924 0.000000 8.920992 13.361933 2.843849 4.261798 2.199063 3.427219 5.287162 1.106799 4.373657 6.420081 5.505651 7.518175 6.739173 7.645663 9.853077 9.672064 11.193379 12.106316 10.875456 12.244814 13.516944 15.026630 2.610752 4.825901 4.358350 2.564609 3.108721 4.255815 2.941119 0.000000 9.257244 13.153885 2.927928 4.364637 2.207300 2.864657 5.484957 1.105149 3.231219 6.323029 6.087780 7.511180 7.305331 7.934898 9.996444 9.627421 11.358747 11.986567 10.701542 12.280683 13.163324 14.634113 3.274275 4.558918 4.760257 3.106544 2.535656 3.899622 2.331753 1.785641 0.000000 10.079743 14.414894 3.556440 4.740515 2.197402 4.162909 6.072778 1.105728 4.546990 7.108355 6.583009 8.374229 7.922288 8.722652 10.980442 10.800672 12.290974 13.184135 11.968647 13.326684 14.549730 16.037685 3.802783 4.962886 4.726611 2.484997 2.542777 5.197399 3.874101 1.786750 1.783015 0.000000 7.623878 10.226486 3.566950 4.203438 4.161332 2.193013 4.646097 4.496589 1.105551 4.558466 5.700176 5.530316 6.506255 6.425247 7.879148 7.184017 9.182118 9.246592 7.953276 9.796975 10.048671 11.431068 4.339918 3.893035 5.216653 5.209233 3.907289 2.502168 2.504476 5.074113 3.800761 5.323491 0.000000 8.381638 11.620321 2.917725 3.672109 2.859698 2.209032 4.664383 3.238506 1.105528 4.949079 5.771579 6.194088 6.869211 7.044476 8.871168 8.398381 10.160431 10.552975 9.316798 10.932398 11.577704 12.982956 3.879775 3.265781 4.444770 3.898100 2.338361 3.109358 2.546116 4.090692 2.678641 3.864820 1.783403 0.000000 6.989668 10.091402 2.910764 2.941805 3.523517 2.209800 3.541425 4.436582 1.105517 3.431397 4.836698 4.646807 5.767356 5.681868 7.387958 6.965530 8.608743 9.022604 7.865770 9.353303 10.139851 11.536738 3.912470 2.314521 3.911205 4.372235 3.070605 2.554588 3.108265 5.125714 4.125616 5.197045 1.781328 1.785643 0.000000 4.656697 8.105859 3.811423 2.774443 4.965976 3.689258 2.175895 6.240067 3.625115 1.097071 3.426669 2.167693 3.913034 3.426151 5.071235 4.998380 6.138875 6.934962 6.010899 6.988693 8.483304 9.887579 4.434571 2.413521 3.613239 5.381158 4.826886 3.241009 4.761552 6.636941 6.263870 7.087856 4.097228 4.479759 2.787210 0.000000 4.560592 9.919920 3.186404 2.758698 4.314883 4.140548 2.180752 5.270761 5.390059 3.426999 1.097066 3.920165 2.165819 3.427892 5.820085 6.229621 6.950503 8.529013 7.632835 8.225951 10.529141 12.028925 2.568608 3.810510 2.682534 4.133830 5.066064 3.827335 4.677643 4.957259 5.833239 6.115396 6.140995 5.985415 5.341198 4.339060 0.000000 2.767068 5.761249 5.704974 4.748758 7.094408 5.454403 3.462024 8.259900 5.677500 2.182300 3.917321 1.094285 3.446291 2.182543 2.738556 2.807368 3.698655 4.531674 3.791270 4.491695 6.348547 7.750689 5.960882 4.752517 5.455358 7.446925 7.160703 4.596497 6.358208 8.429572 8.265094 9.211570 5.852077 6.684567 5.022024 2.497949 5.014232 0.000000 2.575488 8.096010 5.312684 4.747175 6.663526 5.768735 3.467446 7.561086 6.939590 3.910066 2.190995 3.435052 1.094257 2.164898 3.932863 4.634872 4.908943 6.700135 6.018822 6.224196 8.877767 10.323070 4.743024 5.601069 4.900663 6.613667 7.333455 5.022334 6.293724 7.187531 7.948020 8.494837 7.425649 7.777765 6.783038 5.006969 2.516371 4.337462 0.000000 2.746007 4.670142 6.474547 6.099048 8.009958 5.847781 4.771044 8.795362 6.382244 3.955775 4.714919 2.905408 3.882011 2.851059 2.177410 1.094627 3.443306 3.442468 2.177529 3.922072 4.973747 6.497921 6.415797 6.398839 6.922989 8.517166 8.315225 4.753821 6.374503 8.719191 8.633682 9.870198 6.232528 7.483095 6.153610 4.489667 5.648788 2.736877 4.362550 0.000000 2.597655 4.568362 9.037798 8.066312 10.479353 9.047155 6.573076 11.594773 9.638609 5.840328 6.123160 4.482527 4.852349 3.852923 2.167480 3.434457 1.093875 3.447259 3.925249 2.182867 5.883059 6.969139 8.888550 8.389548 8.426499 10.582092 10.789037 8.084854 9.787706 11.480046 11.766207 12.564077 9.820630 10.654678 9.102656 6.511232 6.959428 4.196331 4.844429 4.335141 0.000000 4.647761 2.794641 8.709295 8.344609 10.199017 7.863274 7.086646 10.932366 8.095526 6.051125 7.170929 4.975710 6.300676 5.129209 3.428397 2.165681 3.925148 2.194751 1.093734 3.454473 2.599559 4.115580 8.758870 8.461138 9.227804 10.800438 10.377393 6.805679 8.333489 10.927950 10.621222 12.002828 7.692070 9.189779 7.823552 6.298572 8.130852 4.342384 6.707559 2.489059 5.018687 0.000000 4.589643 2.564295 10.792906 9.916167 12.276622 10.500315 8.446362 13.330137 10.885374 7.459298 8.205487 6.068830 6.976941 5.780767 3.440098 3.921356 2.183189 2.167136 3.437055 1.093999 4.036478 4.773994 10.743306 10.093185 10.447170 12.537524 12.490421 9.473109 11.198463 13.276300 13.332580 14.342883 10.838612 11.952950 10.342015 7.905526 9.130568 5.413914 7.064451 5.015839 2.538020 4.349533 0.000000 6.518898 2.121526 10.687701 10.209688 12.118568 9.790566 9.003965 12.911570 9.760668 7.797738 9.240021 6.741579 8.382472 7.087808 5.149387 4.195253 5.105844 2.752361 2.843468 4.076811 1.110044 2.188573 10.867510 10.150027 11.098683 12.744724 12.153851 8.796695 10.316426 13.015522 12.542237 13.949630 9.270908 10.814197 9.366768 7.831518 10.257535 5.865434 8.828119 4.725813 6.116943 2.351631 4.511505 0.000000 6.482731 2.121098 11.037187 10.690005 12.530204 10.154479 9.403363 13.210205 10.363320 8.367550 9.392847 7.221741 8.398992 7.242154 5.142851 4.189708 5.095586 2.747170 2.842438 4.064950 1.109900 2.188545 11.041994 10.807365 11.554809 13.137298 12.716242 9.096761 10.552911 13.165956 12.859138 14.289026 9.874238 11.445952 10.112828 8.604646 10.322516 6.530629 8.646051 4.715869 6.103506 2.353439 4.496855 1.802182 0.000000 8.199964 2.662474 13.035251 12.422697 14.472783 12.228543 11.154444 15.341773 12.185076 9.915833 11.318002 8.759050 10.335145 9.004006 6.781808 6.187848 6.232279 4.001969 4.822550 4.888118 2.175999 1.103319 13.202513 12.342446 13.238204 15.034822 14.489036 11.230490 12.799339 15.443430 15.015488 16.372811 11.732529 13.230986 11.710259 9.958224 12.342484 7.824363 10.676008 6.944210 7.027156 4.661896 4.732213 2.534440 3.105436 0.000000 8.172364 2.663594 13.320901 12.817460 14.816287 12.519075 11.477048 15.591534 12.668680 10.366768 11.442528 9.131409 10.348996 9.125692 6.777808 6.184483 6.225446 3.999539 4.822225 4.880038 2.175817 1.103272 13.345229 12.884411 13.620224 15.366398 14.960060 11.464781 12.988560 15.568982 15.278491 16.660242 12.210414 13.747599 12.310207 10.572580 12.396477 8.331371 10.527763 6.937478 7.017325 4.662419 4.720645 3.105372 2.533088 1.788708 0.000000 8.711466 3.383665 13.108745 12.701791 14.546231 12.146519 11.482189 15.256296 12.120061 10.310229 11.633183 9.221484 10.693993 9.441613 7.310053 6.441586 7.026341 4.600270 5.030978 5.768020 2.170713 1.105240 13.238802 12.664376 13.595775 15.199512 14.602067 11.145762 12.580032 15.316785 14.831832 16.307060 11.540202 13.160312 11.789677 10.361152 12.617239 8.368404 11.018266 7.000882 7.946862 4.526144 5.839118 2.533761 2.534932 1.792702 1.792667 0.000000 0.6110498 0.0858161 0.0779998 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= 255 255 255 255 255 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 13177 LenP2D= 40548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.06D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 252 252 252 252 252 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -926.454437680075 -926.595762038335 -0.141324358260 -926.861271303648 -0.265509265313 -926.860506856587 0.000764447061 -926.903509413208 -0.043002556622 -926.904960361786 -0.001450948578 -926.905083414844 -0.000123053057 -926.905123545300 -0.000040130456 -926.905012081272 0.000111464028 -926.905012033118 0.000000048153 -926.905012548094 -0.000000514976 -926.905012649828 -0.000000101734 -926.905012667393 -0.000000017565 -926.905012668276 -0.000000000883 -926.905012668363 -0.000000000087 -926.905012668393 -0.000000000030 -926.905012668 16 9.229912589486e+02 -5.491341118804e+03 1.973992910631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30961282e-01 -1.09963050e+00 -2.28213514e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 -0.004851187 0.004795007 0.003301351 -0.011749877 -0.005054063 -0.003145278 0.004282637 0.005502364 0.002214417 0.003541361 0.003365969 -0.004810714 0.000530097 0.001953227 -0.000499679 -0.005341396 -0.002116130 0.009428821 0.008248174 0.000341463 -0.008020490 0.004918203 -0.002952691 -0.000198823 0.001306440 -0.002466677 -0.002265844 0.000298620 -0.002505984 -0.002320153 0.004610618 0.001966311 0.002708567 -0.005470960 -0.003418120 -0.002945838 0.001469212 -0.000686908 -0.000102771 0.002606379 0.009217032 0.009667310 -0.001482736 0.009448675 0.000680370 0.003886671 -0.000469799 0.001948661 0.003089640 0.002964812 0.000478912 -0.003484875 0.011733125 -0.006000594 -0.000386270 -0.005609934 0.001109594 -0.001700079 -0.001876293 -0.000331334 -0.004833866 0.007594670 -0.004904894 -0.006509986 -0.005694569 -0.000699749 0.001478626 -0.000426287 -0.004850824 -0.000551524 -0.000123894 0.001218776 0.001078983 -0.000898472 0.002782645 -0.000904447 0.001031412 0.000556598 0.000185420 0.000605185 -0.000794722 0.001169568 0.000159943 -0.000021648 -0.000511946 -0.000376549 -0.000184244 -0.002162869 0.003410721 0.005698654 -0.000729695 -0.005710375 0.000410046 0.006872935 -0.000046369 -0.000508509 -0.002799519 -0.005693414 -0.000023701 0.005240586 -0.001787624 -0.001489077 -0.002415176 0.001868711 -0.005049035 0.001539593 -0.002130467 -0.003648539 0.004263664 0.002252063 0.001254993 -0.003920003 -0.001725679 -0.001657102 -0.002688499 0.002463857 0.002481333 0.002601044 -0.000881555 0.002127652 0.001359343 0.002433716 0.000156494 -0.001099734 -0.005620855 0.001589165 -0.003161451 -0.000159600 -0.001441042 0.001084790 -0.005458284 0.000963702 0.000166946 -0.004492846 0.003094022 0.002708353 -0.000451047 -0.002962824 -0.000100801 0.001890649 0.003513721 -0.001681008 -0.006164425 0.001491622 0.011749877 0.003748622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.915656414098 -926.915671425334 -0.000015011236 -926.915671255771 0.000000169563 -926.915671488623 -0.000000232852 -926.915671496679 -0.000000008056 -926.915671498318 -0.000000001639 -926.915671498591 -0.000000000274 -926.915671498559 0.000000000033 -926.915671499 8 9.220355196548e+02 -5.442544239386e+03 1.950124688253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794428 -18.787764 -9.962593 -9.961956 -9.960363 -9.957107 -9.911159 -9.910849 -9.907710 -9.906683 -9.905822 -9.903675 -9.903287 -9.902459 -9.901598 -9.896377 -9.894442 -9.891397 -9.887020 -9.883068 -9.879379 -9.878123 -0.974270 -0.963631 -0.783062 -0.771960 -0.735024 -0.708577 -0.691510 -0.681464 -0.675562 -0.665781 -0.657427 -0.627723 -0.585119 -0.579647 -0.558905 -0.553056 -0.548995 -0.533615 -0.515228 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-0.11904 0.13310 -0.14810 0.03586 0.04703 0.32079 -0.17174 0.21607 -0.23221 0.09567 -0.21109 -0.09819 -0.06662 -0.12684 -0.04473 -0.03524 -0.03201 -0.00844 -0.09078 -0.17748 -0.03436 -0.01818 -0.30156 -0.01220 0.16937 -0.15241 0.09761 -0.26502 -0.75175 -1.17725 -0.11779 0.05389 -0.20809 0.03086 -0.22131 -0.15563 0.52457 -0.36498 0.37713 -0.05761 -0.48089 0.15201 0.18787 0.15816 0.01551 0.00535 -0.44125 0.17115 0.83025 0.55602 1.04406 -0.59680 0.27106 -0.72601 1.14186 0.81027 -0.23481 0.11218 -0.08857 -0.11611 0.06089 -0.09778 0.17092 -0.09989 0.20170 0.03184 0.08470 0.47939 -0.04110 0.02173 0.15481 0.11799 0.04739 0.08130 0.00969 0.14221 0.03721 0.10547 -0.12579 0.00153 -0.00533 -0.07788 -0.01775 -0.01406 0.00098 0.00028 -0.00250 -0.00055 0.02361 -0.11397 0.03138 0.00052 0.00057 -0.00015 -0.00029 -0.00097 0.00036 0.01020 -0.00073 0.01135 -0.00939 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13226 0.85941 0.93873 0.90917 0.96798 1.19931 1.28217 0.16957 0.39307 0.45557 1.13234 0.85934 0.94482 0.90949 1.10843 1.02139 1.29759 0.33001 0.20055 0.46397 1.17439 0.81411 0.72569 0.56876 0.85290 0.86056 0.87963 0.01356 0.01404 0.08039 1.17427 0.81410 0.71896 0.71310 0.86943 0.90494 0.89861 0.11068 0.22247 0.19402 1.17431 0.81424 0.72242 0.63177 0.85991 0.90215 0.88932 0.08664 0.16494 0.14882 1.17430 0.81424 0.72169 0.64771 0.91636 0.86038 0.87719 0.17913 0.08338 0.13816 1.17440 0.81397 0.75344 0.40506 0.90576 0.81841 0.85615 -0.16616 0.03070 -0.12167 1.17425 0.81435 0.72348 0.69231 0.90272 0.90706 0.89225 0.20473 0.21740 0.19029 1.17425 0.81439 0.72384 0.68719 0.91697 0.89922 0.88658 0.23740 0.20452 0.17037 1.17440 0.81400 0.75093 0.56433 0.91192 0.82402 0.87243 0.06721 0.23501 0.21445 1.17439 0.81403 0.75065 0.55475 0.92521 0.82437 0.86297 0.13829 0.19003 0.14599 1.17433 0.81408 0.74750 0.52810 0.93639 0.83941 0.85788 0.12636 0.20257 0.14046 1.17434 0.81407 0.74791 0.55923 0.91187 0.84117 0.87516 0.04227 0.22694 0.20608 1.17446 0.81403 0.77341 0.33230 0.76898 0.86413 0.89565 -0.07890 0.11693 0.01501 1.17442 0.81406 0.76984 0.32796 0.80814 0.88993 0.84232 -0.06320 -0.04119 0.15445 1.17434 0.81407 0.74743 0.54443 0.92804 0.90540 0.79471 0.14965 0.05360 0.24871 1.17437 0.81410 0.75131 0.54802 0.89648 0.94431 0.78172 0.03802 0.18463 0.22970 1.17445 0.81406 0.77496 0.30541 0.79985 0.91101 0.82311 0.00716 -0.12559 0.18005 1.17432 0.81414 0.74556 0.53130 0.89061 0.93464 0.81047 0.00807 0.15928 0.26822 1.17435 0.81413 0.75012 0.54493 0.93044 0.89968 0.79582 0.13572 0.05584 0.24275 1.17442 0.81422 0.74754 0.60783 0.93299 0.69078 0.95635 0.10078 0.04571 0.17226 1.17422 0.81433 0.72526 0.69048 0.86544 0.92055 0.93296 0.13071 0.20012 0.23096 0.51741 0.28209 0.51441 0.27670 0.51193 0.28371 0.51473 0.29039 0.51471 0.28173 0.51392 0.26747 0.51600 0.27667 0.51074 0.27750 0.51246 0.26591 0.51106 0.27409 0.51109 0.27489 0.51248 0.26633 0.51301 0.27215 0.51637 0.25510 0.51627 0.25158 0.51287 0.22458 0.51214 0.23528 0.51267 0.22465 0.51165 0.23083 0.51615 0.23817 0.51149 0.23656 0.51477 0.27945 0.51466 0.27797 0.50840 0.25955 0.50842 0.25905 0.50769 0.28562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O 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 H H H H H H H H H H H H -0.307230 -0.267924 0.015964 -0.620574 -0.394496 -0.412541 0.529937 -0.718857 -0.714721 -0.428688 -0.380677 -0.367077 -0.399030 0.323996 0.323262 -0.360377 -0.362654 0.335519 -0.336619 -0.343773 -0.242885 -0.685024 0.200506 0.208899 0.204355 0.194880 0.203566 0.218606 0.207323 0.211757 0.221632 0.214847 0.214020 0.221185 0.214836 0.228523 0.232154 0.262551 0.252581 0.262676 0.257520 0.245683 0.251948 0.205778 0.207365 0.232049 0.232535 0.206694 0.00000 1.48068358e-01 -1.10942151e+00 -6.46893410e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3764 -2.8199 -0.1644 2.8496 -121.1888 -125.3940 -134.4514 11.9915 1.3428 1.0456 5.8226 1.6174 -7.4400 11.9915 1.3428 1.0456 -64.8849 64.9399 -3.9152 -72.2115 -21.5500 0.0125 -7.6032 28.5369 5.0459 14.0630 -15444.8672 -2066.8766 -528.3332 190.2830 -203.4996 -116.1208 -89.1985 -173.7013 -76.0863 -2673.7832 -2766.4941 -444.8464 -29.4387 -25.8613 -62.5307 0 -926.9156715 6.145E-9 7.803E-6 4.3289582,1.2025042,-5.5314624,8.9153837,0.998364,0.7773908 C01 [X(C20H26O2)] 0.1480684 -1.1094215 -0.0646893 @ 0.000007054 -0.000002877 0.000003639 0.000010879 0.000004433 0.000014367 0.000006050 0.000042679 0.000003374 0.000015593 -0.000023248 0.000004625 -0.000002284 -0.000000001 -0.000005732 0.000004339 -0.000026382 -0.000016658 -0.000008321 0.000004640 -0.000003638 -0.000008083 0.000003597 0.000000300 0.000001493 0.000025111 0.000013978 0.000005457 -0.000004223 -0.000003777 -0.000009380 0.000001262 0.000002387 -0.000001822 -0.000001557 0.000001338 0.000008673 -0.000000480 -0.000005612 -0.000003478 0.000009328 -0.000003445 -0.000001501 -0.000005199 -0.000006468 0.000003243 -0.000002840 0.000001471 -0.000014981 -0.000007971 -0.000008223 -0.000024900 -0.000013528 -0.000012065 0.000008601 0.000008369 0.000006394 0.000017183 0.000012543 -0.000002210 0.000000106 0.000002086 -0.000004155 -0.000000721 -0.000005951 0.000002556 0.000001008 -0.000005823 -0.000001145 -0.000002920 -0.000007881 -0.000003924 -0.000001800 0.000002711 -0.000001028 0.000002328 0.000000868 -0.000004686 -0.000004271 -0.000002325 0.000002450 -0.000002100 0.000002319 0.000003016 -0.000001809 0.000000407 0.000008578 -0.000002814 0.000006141 0.000004474 0.000000660 -0.000002851 0.000000152 0.000004507 0.000001116 0.000002856 0.000000502 -0.000008111 0.000011647 0.000001322 -0.000008108 -0.000001908 -0.000003786 0.000001024 -0.000002826 -0.000000551 -0.000001163 -0.000004237 0.000000924 0.000003511 -0.000004277 -0.000003595 -0.000003141 -0.000003599 -0.000004160 0.000006654 -0.000003570 0.000001475 0.000001274 0.000001468 0.000002030 0.000002320 -0.000004751 -0.000002404 -0.000003598 0.000001543 -0.000004877 -0.000003223 -0.000004700 0.000003713 -0.000002752 0.000005562 0.000002037 -0.000002754 0.000004560 -0.000000841 -0.000001146 -0.000000006 -0.000001173 0.000003518 0.000004941 0.000003394 0.000001221 0.000006963 272.21279999999985 AuxInfo=1/0/N:8,9,22,5,6,21,10,11,12,13,19,20,16,17,4,3,7,18,14,15,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:48OOCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s15;s2;s16s18;s17s18;s2;s21;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000183731 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:8,9,22,5,6,21,10,11,12,13,19,20,16,17,4,3,7,18,14,15,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:48OOCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s15;s2;s16s18;s17s18;s2;s21;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11555.inp" -scrdir="/scratch/" chk=000183731-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 000183731 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 16 16 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000061 0.104278 0.024954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.785773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1643.4683912244 272 632 272 81 81 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:8,9,22,5,6,21,10,11,12,13,19,20,16,17,4,3,7,18,14,15,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:48OOCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s15;s2;s16s18;s17s18;s2;s21;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.637743 0.000000 6.578345 10.973189 0.000000 5.782465 10.339330 1.563525 0.000000 8.059938 12.470978 1.553317 2.548329 0.000000 6.600489 10.323719 1.555743 2.593464 2.600809 0.000000 4.261412 8.962954 2.591440 1.521698 3.927476 3.139443 0.000000 9.084986 13.363049 2.605043 3.958141 1.544134 3.128084 5.179572 0.000000 7.376947 10.531711 2.622570 3.229559 3.151617 1.546254 3.916337 3.723414 0.000000 3.763220 7.844759 3.622351 2.567404 4.954413 3.675255 1.417539 6.200186 4.050547 0.000000 3.697096 8.936034 3.266571 2.557360 4.599944 3.934986 1.421251 5.673831 5.031110 2.429012 0.000000 2.497187 6.562252 4.829134 3.873309 6.251299 4.755357 2.473745 7.417627 5.211099 1.413264 2.823189 0.000000 2.396334 7.847183 4.558629 3.860652 5.965119 4.953551 2.469288 6.972476 6.006058 2.816035 1.408914 2.453289 0.000000 1.417814 6.568430 5.200882 4.369231 6.669379 5.294406 2.847619 7.743259 6.075411 2.436375 2.438017 1.413341 1.413304 0.000000 1.420968 4.223572 7.448043 6.697434 8.960752 7.216101 5.197910 9.955223 7.809196 4.389590 4.882402 2.991182 3.683684 2.470056 0.000000 2.488043 3.768989 7.335885 6.792559 8.868235 6.813855 5.384161 9.740261 7.300528 4.471047 5.266243 3.205471 4.253149 3.053042 1.410880 0.000000 2.409250 3.689851 8.745030 7.878603 10.231001 8.574626 6.379201 11.285569 9.107620 5.527377 6.041798 4.117993 4.795131 3.634260 1.413894 2.451745 0.000000 4.238520 1.405041 9.705859 9.048197 11.216082 9.148200 7.637359 12.134006 9.458749 6.575398 7.552554 5.252051 6.445294 5.174806 2.821770 2.450154 2.448209 0.000000 3.765313 2.501014 8.553232 8.038863 10.068226 7.886860 6.680661 10.904511 8.214777 5.652335 6.658992 4.424581 5.664932 4.434393 2.444664 1.413672 2.831573 1.418109 0.000000 3.706190 2.386411 9.786246 8.973171 11.284877 9.448448 7.502911 12.302054 9.856181 6.518835 7.282757 5.122620 6.076024 4.847771 2.439794 2.827562 1.406183 1.418237 2.454829 0.000000 6.542334 1.475308 11.233275 10.752872 12.708754 10.397131 9.464848 13.490753 10.501839 8.325558 9.544464 7.161880 8.561436 7.303436 5.139361 4.315270 4.912137 2.465457 2.902279 3.739011 0.000000 7.939470 2.410652 12.734319 12.230391 14.198090 11.879237 10.947972 14.983985 11.920965 9.776334 11.038907 8.609524 10.034061 8.761168 6.523463 5.806400 6.098823 3.731681 4.400337 4.786769 1.526384 0.000000 6.351988 11.012155 1.112745 2.167427 2.161830 2.155083 2.770309 2.822500 3.534573 3.983879 2.924726 4.986979 4.173405 5.052269 7.328058 7.281513 8.636672 9.706646 8.559946 9.735089 11.317078 12.837261 0.000000 6.267074 10.420140 2.191736 1.107306 2.824566 2.843519 2.164759 4.284451 2.902841 2.659832 3.455276 4.067865 4.627449 4.864683 7.032404 7.057682 8.163132 9.191945 8.203134 9.170778 10.784946 12.222900 3.085184 0.000000 6.220927 11.087215 2.172524 1.109266 2.662995 3.526194 2.161546 4.115427 4.187772 3.331731 2.795846 4.536546 4.149973 4.854682 7.273607 7.541769 8.374074 9.763994 8.836225 9.553562 11.599053 13.071584 2.511196 1.773516 0.000000 8.213840 12.944021 2.172537 2.709417 1.109674 3.536755 4.095712 2.173845 4.163348 5.268980 4.594951 6.541099 6.000184 6.840169 9.236686 9.306237 10.446781 11.645275 10.570457 11.584402 13.291297 14.786471 2.479843 3.107414 2.349945 0.000000 8.471206 12.618841 2.189496 2.787711 1.109144 2.895849 4.253228 2.181466 2.866332 5.054197 5.183135 6.431660 6.528587 7.057263 9.279957 9.146900 10.516917 11.409909 10.278894 11.513946 12.821002 14.278030 3.085033 2.609446 2.978775 1.770548 0.000000 5.640022 9.270665 2.174546 2.777366 3.535318 1.107470 2.735567 4.130838 2.176313 3.056434 3.414881 3.914722 4.195803 4.401082 6.186512 5.736101 7.563809 8.087569 6.814818 8.409762 9.359990 10.854542 2.472139 3.131580 3.796824 4.335049 3.878184 0.000000 7.283955 10.906040 2.180145 3.531101 2.874322 1.107730 4.074662 2.815517 2.173697 4.683737 4.636035 5.653090 5.605774 6.048075 7.888434 7.401921 9.280627 9.756160 8.440030 10.126245 10.893562 12.372991 2.420165 3.875801 4.334502 3.854384 3.326028 1.769924 0.000000 8.920993 13.361933 2.843848 4.261798 2.199063 3.427218 5.287162 1.106798 4.373657 6.420080 5.505650 7.518175 6.739173 7.645664 9.853077 9.672064 11.193379 12.106316 10.875455 12.244814 13.516943 15.026631 2.610752 4.825901 4.358350 2.564609 3.108720 4.255815 2.941119 0.000000 9.257244 13.153884 2.927927 4.364637 2.207300 2.864656 5.484956 1.105149 3.231219 6.323028 6.087779 7.511180 7.305330 7.934899 9.996443 9.627421 11.358746 11.986567 10.701542 12.280683 13.163323 14.634113 3.274275 4.558917 4.760258 3.106544 2.535656 3.899622 2.331753 1.785641 0.000000 10.079743 14.414894 3.556440 4.740515 2.197403 4.162909 6.072778 1.105728 4.546991 7.108355 6.583008 8.374229 7.922288 8.722653 10.980442 10.800672 12.290974 13.184136 11.968646 13.326684 14.549730 16.037686 3.802782 4.962886 4.726611 2.484998 2.542777 5.197399 3.874101 1.786750 1.783015 0.000000 7.623878 10.226485 3.566951 4.203439 4.161332 2.193014 4.646097 4.496589 1.105551 4.558466 5.700176 5.530316 6.506255 6.425248 7.879148 7.184017 9.182118 9.246592 7.953275 9.796975 10.048670 11.431068 4.339919 3.893035 5.216654 5.209234 3.907289 2.502168 2.504477 5.074114 3.800761 5.323492 0.000000 8.381639 11.620321 2.917725 3.672110 2.859697 2.209032 4.664383 3.238506 1.105529 4.949079 5.771578 6.194088 6.869211 7.044476 8.871168 8.398381 10.160430 10.552975 9.316797 10.932398 11.577704 12.982956 3.879775 3.265781 4.444770 3.898101 2.338361 3.109358 2.546115 4.090691 2.678640 3.864820 1.783404 0.000000 6.989668 10.091401 2.910764 2.941806 3.523516 2.209800 3.541425 4.436582 1.105517 3.431397 4.836698 4.646807 5.767356 5.681869 7.387959 6.965531 8.608743 9.022604 7.865769 9.353303 10.139850 11.536738 3.912471 2.314521 3.911206 4.372236 3.070604 2.554588 3.108265 5.125714 4.125616 5.197045 1.781327 1.785643 0.000000 4.656697 8.105859 3.811423 2.774442 4.965975 3.689258 2.175895 6.240067 3.625115 1.097070 3.426668 2.167693 3.913034 3.426151 5.071235 4.998380 6.138875 6.934962 6.010899 6.988692 8.483303 9.887579 4.434571 2.413521 3.613239 5.381158 4.826885 3.241009 4.761552 6.636941 6.263869 7.087856 4.097228 4.479759 2.787211 0.000000 4.560593 9.919921 3.186405 2.758698 4.314883 4.140548 2.180752 5.270761 5.390059 3.426999 1.097067 3.920166 2.165820 3.427893 5.820085 6.229621 6.950503 8.529014 7.632835 8.225951 10.529142 12.028926 2.568608 3.810510 2.682535 4.133830 5.066064 3.827336 4.677643 4.957258 5.833239 6.115396 6.140996 5.985416 5.341199 4.339060 0.000000 2.767068 5.761249 5.704974 4.748757 7.094408 5.454404 3.462024 8.259899 5.677499 2.182301 3.917320 1.094285 3.446291 2.182543 2.738556 2.807368 3.698654 4.531674 3.791270 4.491695 6.348547 7.750689 5.960882 4.752517 5.455357 7.446925 7.160703 4.596497 6.358208 8.429571 8.265094 9.211570 5.852077 6.684568 5.022024 2.497948 5.014232 0.000000 2.575488 8.096010 5.312684 4.747174 6.663525 5.768735 3.467446 7.561086 6.939590 3.910066 2.190995 3.435052 1.094258 2.164898 3.932863 4.634872 4.908943 6.700136 6.018822 6.224196 8.877766 10.323070 4.743024 5.601069 4.900663 6.613667 7.333455 5.022334 6.293724 7.187531 7.948020 8.494837 7.425649 7.777765 6.783038 5.006968 2.516371 4.337462 0.000000 2.746007 4.670142 6.474547 6.099048 8.009957 5.847781 4.771044 8.795361 6.382243 3.955775 4.714919 2.905408 3.882011 2.851059 2.177411 1.094627 3.443306 3.442469 2.177528 3.922072 4.973747 6.497921 6.415797 6.398838 6.922989 8.517166 8.315224 4.753821 6.374503 8.719190 8.633681 9.870198 6.232527 7.483094 6.153610 4.489666 5.648788 2.736877 4.362550 0.000000 2.597655 4.568363 9.037798 8.066311 10.479353 9.047155 6.573076 11.594772 9.638608 5.840329 6.123160 4.482527 4.852350 3.852923 2.167481 3.434457 1.093876 3.447259 3.925250 2.182868 5.883059 6.969139 8.888551 8.389549 8.426499 10.582092 10.789037 8.084854 9.787706 11.480046 11.766207 12.564077 9.820630 10.654678 9.102656 6.511231 6.959429 4.196331 4.844429 4.335142 0.000000 4.647761 2.794640 8.709295 8.344610 10.199017 7.863274 7.086646 10.932366 8.095526 6.051125 7.170929 4.975710 6.300676 5.129209 3.428397 2.165681 3.925148 2.194751 1.093734 3.454473 2.599558 4.115580 8.758871 8.461138 9.227804 10.800438 10.377393 6.805679 8.333489 10.927951 10.621222 12.002828 7.692070 9.189779 7.823552 6.298573 8.130852 4.342385 6.707559 2.489059 5.018687 0.000000 4.589644 2.564296 10.792907 9.916167 12.276622 10.500315 8.446362 13.330137 10.885374 7.459298 8.205488 6.068830 6.976941 5.780767 3.440099 3.921356 2.183189 2.167136 3.437056 1.094000 4.036478 4.773993 10.743307 10.093185 10.447170 12.537524 12.490421 9.473109 11.198463 13.276300 13.332580 14.342884 10.838612 11.952951 10.342016 7.905527 9.130569 5.413914 7.064451 5.015840 2.538021 4.349533 0.000000 6.518898 2.121525 10.687701 10.209688 12.118568 9.790567 9.003965 12.911570 9.760668 7.797738 9.240021 6.741579 8.382472 7.087808 5.149388 4.195254 5.105843 2.752361 2.843467 4.076810 1.110043 2.188572 10.867511 10.150028 11.098683 12.744725 12.153851 8.796695 10.316426 13.015522 12.542237 13.949631 9.270908 10.814198 9.366769 7.831518 10.257536 5.865434 8.828119 4.725813 6.116944 2.351631 4.511504 0.000000 6.482732 2.121099 11.037187 10.690005 12.530204 10.154479 9.403363 13.210205 10.363320 8.367551 9.392847 7.221741 8.398992 7.242154 5.142852 4.189708 5.095586 2.747171 2.842439 4.064950 1.109901 2.188545 11.041995 10.807365 11.554809 13.137298 12.716242 9.096761 10.552912 13.165956 12.859138 14.289026 9.874238 11.445952 10.112829 8.604647 10.322517 6.530630 8.646052 4.715870 6.103507 2.353439 4.496856 1.802182 0.000000 8.199965 2.662473 13.035251 12.422697 14.472783 12.228544 11.154444 15.341773 12.185076 9.915834 11.318002 8.759050 10.335146 9.004006 6.781809 6.187848 6.232279 4.001969 4.822550 4.888118 2.176000 1.103319 13.202514 12.342446 13.238204 15.034822 14.489036 11.230490 12.799339 15.443430 15.015488 16.372812 11.732529 13.230987 11.710260 9.958224 12.342485 7.824364 10.676008 6.944211 7.027157 4.661897 4.732213 2.534440 3.105436 0.000000 8.172364 2.663594 13.320901 12.817460 14.816287 12.519075 11.477048 15.591534 12.668679 10.366768 11.442528 9.131409 10.348996 9.125692 6.777808 6.184483 6.225446 3.999539 4.822225 4.880039 2.175817 1.103272 13.345230 12.884411 13.620225 15.366399 14.960060 11.464781 12.988561 15.568982 15.278490 16.660243 12.210414 13.747599 12.310208 10.572580 12.396478 8.331371 10.527763 6.937478 7.017325 4.662419 4.720645 3.105371 2.533088 1.788708 0.000000 8.711465 3.383665 13.108745 12.701791 14.546230 12.146518 11.482188 15.256295 12.120060 10.310229 11.633183 9.221483 10.693992 9.441612 7.310053 6.441586 7.026341 4.600269 5.030978 5.768020 2.170712 1.105240 13.238802 12.664376 13.595774 15.199512 14.602066 11.145761 12.580031 15.316785 14.831832 16.307059 11.540201 13.160311 11.789676 10.361151 12.617239 8.368404 11.018266 7.000881 7.946862 4.526144 5.839117 2.533760 2.534932 1.792703 1.792667 0.000000 C20H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:8,9,22,5,6,21,10,11,12,13,19,20,16,17,4,3,7,18,14,15,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:48OOCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s15;s2;s16s18;s17s18;s2;s21;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6110498 0.0858161 0.0779998 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= 17020 NPrTT= 85618 LenC2= 13177 LenP2D= 40548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.06D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 252 252 253 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -926.488978028633 -926.619328942418 -0.130350913785 -926.871846928033 -0.252517985615 -926.868008626469 0.003838301564 -926.912604339251 -0.044595712783 -926.915338683774 -0.002734344523 -926.915491104325 -0.000152420551 -926.915547782240 -0.000056677915 -926.915639064065 -0.000091281825 -926.915639167447 -0.000000103382 -926.915639564735 -0.000000397288 -926.915639666796 -0.000000102060 -926.915639684572 -0.000000017777 -926.915639685365 -0.000000000793 -926.915639685519 -0.000000000155 -926.915639685525 -0.000000000005 -926.915639686 16 9.220357083208e+02 -5.442544634450e+03 1.950124895219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449999. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 5.30D+02 1.32D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.36D+02 2.45D+00. 144 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 4.45D-01 5.89D-02. 144 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.81D-04 9.58D-04. 75 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.98D-08 8.94D-06. 5 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.24D-12 9.74D-08. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 8.39D-16 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 659 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.974 -13.074 208.076 -8.101 6.641 151.290 515.885 -17.826 384.079 -22.591 28.390 276.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4158S 2017-10-15T02:26:48.000+02:00 -18.79442 -18.78777 -9.96259 -9.96196 -9.96035 -9.95711 -9.91115 -9.91084 -9.90770 -9.90668 -9.90582 -9.90367 -9.90329 -9.90245 -9.90160 -9.89637 -9.89444 -9.89139 -9.88703 -9.88307 -9.87937 -9.87812 -0.97427 -0.96363 -0.78306 -0.77196 -0.73502 -0.70858 -0.69151 -0.68146 -0.67557 -0.66578 -0.65743 -0.62772 -0.58512 -0.57965 -0.55890 -0.55306 -0.54899 -0.53361 -0.51523 -0.49197 -0.47852 -0.47631 -0.43601 -0.43000 -0.42552 -0.42182 -0.40853 -0.40460 -0.40267 -0.39137 -0.38156 -0.37683 -0.37168 -0.36583 -0.36135 -0.35397 -0.35206 -0.34819 -0.34528 -0.33937 -0.33640 -0.33050 -0.32241 -0.32044 -0.31503 -0.31106 -0.29889 -0.29411 -0.29187 -0.28510 -0.27875 -0.26828 -0.26651 -0.26274 -0.25545 -0.23090 -0.22433 -0.20249 -0.17534 -0.04499 -0.03415 -0.03138 -0.01553 0.05543 0.06458 0.07737 0.08431 0.08757 0.09011 0.09545 0.10166 0.10429 0.10663 0.11298 0.12241 0.12559 0.14161 0.14330 0.14461 0.15127 0.15342 0.15478 0.15683 0.15908 0.16117 0.16315 0.16503 0.16632 0.16957 0.17410 0.17649 0.17985 0.18267 0.18394 0.18973 0.19291 0.19815 0.20183 0.21326 0.21727 0.21945 0.22266 0.23318 0.24062 0.25294 0.25836 0.25871 0.26799 0.26841 0.27432 0.27761 0.28321 0.28932 0.29705 0.30430 0.30909 0.31162 0.31365 0.31672 0.31768 0.32403 0.32491 0.33189 0.33425 0.34426 0.34727 0.35408 0.36138 0.36381 0.37000 0.37926 0.38350 0.38672 0.38890 0.39796 0.39972 0.40246 0.40797 0.41309 0.41835 0.42190 0.42657 0.42903 0.43603 0.44124 0.44468 0.44947 0.45288 0.46911 0.47703 0.47821 0.48520 0.50005 0.51228 0.51876 0.52984 0.53786 0.55255 0.56636 0.57927 0.59782 0.60460 0.61244 0.62299 0.62846 0.63008 0.64795 0.65701 0.66494 0.67958 0.69313 0.73371 0.73821 0.75359 0.78100 0.79751 0.82205 0.83124 0.86385 0.87956 0.87984 0.88614 0.90804 0.91370 0.92031 0.93093 0.93727 0.94202 0.95701 0.97080 0.98941 1.00295 1.00495 1.02751 1.03191 1.04706 1.05366 1.06184 1.06832 1.06915 1.07203 1.07957 1.08949 1.10157 1.10678 1.11578 1.12582 1.13321 1.14960 1.16700 1.17383 1.19284 1.20122 1.22096 1.22593 1.25031 1.26925 1.28550 1.29269 1.33657 1.35271 1.38681 1.40926 1.46195 1.47467 1.49288 1.77791 1.84170 22.28064 22.33105 22.49810 22.50049 22.51792 22.54425 22.57380 22.58280 22.58615 22.62140 22.62552 22.62723 22.65469 22.67527 22.68711 22.69312 22.70050 22.72929 22.77236 22.78876 41.56269 41.59255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O 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 H H H H H H H H H H H H -0.307274 -0.267910 0.015822 -0.620322 -0.394455 -0.412443 0.529679 -0.718813 -0.714727 -0.428703 -0.380440 -0.367059 -0.398960 0.323897 0.323493 -0.360423 -0.362742 0.335487 -0.336593 -0.343875 -0.242938 -0.685045 0.200517 0.208824 0.204340 0.194853 0.203550 0.218571 0.207309 0.211739 0.221627 0.214830 0.214018 0.221194 0.214833 0.228496 0.232142 0.262535 0.252581 0.262670 0.257529 0.245722 0.251984 0.205794 0.207388 0.232056 0.232545 0.206696 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 O O C C C C C C C C C C C C C C C C C C C C -0.307274 -0.267910 0.216339 -0.207157 0.003947 0.013437 0.529679 -0.070617 -0.064682 -0.200208 -0.148298 -0.104524 -0.146379 0.323897 0.323493 -0.097753 -0.105213 0.335487 -0.090871 -0.091891 0.170245 -0.013747 0.00000 1.01700014e-01 1.11486789e+00 -6.04398560e-02 3.44973618e+02 -1.30738684e+01 2.08075832e+02 -8.10143173e+00 6.64143217e+00 1.51289716e+02 -26.9379 -3.4206 -0.0011 -0.0009 0.0008 3.0780 10.0669 20.0471 22.7192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.8732 19.4118 22.6032 39.2667 49.9370 58.4715 67.5704 79.6171 115.7488 116.9772 132.7031 156.7750 164.5981 197.0703 215.0712 218.9355 244.9401 257.2404 281.2243 291.5173 317.3031 328.2156 353.0776 359.3767 387.5623 412.4772 418.2902 434.4306 460.9511 495.6502 512.7861 523.8335 555.5599 592.4276 628.3939 633.5285 690.2475 709.7316 728.2949 744.8320 755.2981 769.4416 797.1229 800.4478 808.7713 828.4458 830.5670 835.0227 846.2255 855.8390 895.9263 903.5547 927.4953 933.7741 950.5745 954.5057 964.7425 966.0908 997.1074 1004.7030 1005.8032 1026.7620 1038.2470 1055.5955 1077.5076 1106.0551 1117.5427 1119.4836 1136.6048 1148.8595 1150.9190 1153.3781 1170.9966 1183.1803 1184.1052 1202.3163 1216.6760 1237.7094 1247.2606 1263.3094 1270.3504 1275.6439 1291.0368 1300.4041 1318.9664 1336.7645 1346.4353 1354.9511 1360.8347 1373.4096 1383.5747 1387.2793 1389.3122 1400.6903 1412.8910 1421.3689 1461.1686 1462.2937 1468.2971 1474.8529 1477.0695 1480.3124 1482.6791 1483.5977 1485.8818 1492.0884 1494.0539 1497.5802 1582.2886 1592.9953 1614.8455 1622.2671 2942.3716 2950.4335 2963.8979 2971.4286 2973.7299 2978.4597 2986.4150 2997.2279 3007.6548 3011.3502 3027.6044 3029.3239 3067.0099 3069.1889 3071.6022 3074.3911 3094.4607 3106.1072 3120.7244 3124.1578 3147.0544 3156.1954 3159.9912 3165.1491 3167.9835 3177.1851 3.4204 3.5720 3.7606 3.5166 4.0579 3.8678 2.7072 3.4630 1.7006 1.7854 3.6978 4.6434 4.6193 2.2490 2.2787 1.1593 1.1852 3.0702 3.9308 2.1397 2.9880 2.9553 4.8541 3.6016 3.5905 2.9577 3.0600 4.1364 2.8378 3.0821 2.4983 2.2667 5.5104 3.9836 6.5310 6.6725 4.6023 3.6288 3.4508 1.7618 1.7761 2.6325 1.5289 1.4709 2.1592 1.1937 1.3478 1.3639 1.8560 6.1562 1.5975 3.2176 1.4145 1.5779 1.4612 1.3439 1.3561 2.1250 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