Gaussian 09 GINC-KIMIK2074 CBGUSER 000287602 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:22,13,20,8,18,11,9,16,15,19,17,21,14,7,5,6,12,10,4,2,1,3/CRV:3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.1,21.1/rA:42O1O1OCCCC3CCC3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s1s4;s7s9;s2s6;s8;s7;s10;s12s15;s13s14;s14;s17;s18;s3s19s20;s3;s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s15;s15;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14285.inp" -scrdir="/scratch/" chk=000287602.chk nprocshared=4 mem=3GB #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 000287602 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 22 22 22 10 12 21 22 5 6 10 23 7 8 24 9 12 25 11 14 13 26 27 11 28 29 15 30 16 17 31 32 17 18 16 33 34 35 36 19 20 37 21 38 21 39 40 41 42 1.2085 1.2071 1.3767 1.4481 1.5486 1.5372 1.5277 1.1224 1.516 1.5407 1.1213 1.5369 1.5287 1.123 1.3435 1.4771 1.5289 1.1068 1.1093 1.4946 1.1109 1.1159 1.516 1.0918 1.5203 1.5037 1.112 1.1105 1.4182 1.4049 1.523 1.1121 1.1117 1.1112 1.1122 1.3955 1.396 1.0933 1.4069 1.0875 1.3996 1.0834 1.0937 1.0937 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 5 5 5 6 6 10 4 4 4 7 7 8 4 4 4 9 9 12 5 5 11 5 5 5 13 13 26 6 6 6 11 11 28 1 1 4 7 7 9 2 2 6 8 8 8 17 17 31 7 7 17 10 10 10 16 16 33 12 12 12 15 15 35 13 13 14 14 14 20 17 17 21 18 18 21 3 3 19 3 3 3 40 40 41 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 10 23 10 23 23 7 8 24 8 24 24 9 12 25 12 25 25 11 14 14 13 26 27 26 27 27 11 28 29 28 29 29 4 15 15 9 30 30 6 16 16 17 31 32 31 32 32 17 18 18 16 33 34 33 34 34 15 35 36 35 36 36 14 19 19 20 37 37 21 38 38 21 39 39 19 20 20 40 41 42 41 42 42 117.8644 112.8687 109.4648 108.1785 110.0602 107.6637 108.4823 112.4131 109.4745 109.0795 109.8327 106.5805 109.3871 110.7833 111.346 108.3012 112.0785 107.9767 106.1174 121.6706 115.8583 122.449 110.4279 110.9248 109.7506 110.1996 109.7577 105.6726 114.3912 109.4496 108.8967 108.9163 108.7776 106.0806 121.7534 121.8167 116.4074 124.992 121.361 113.6456 123.5414 121.015 115.2686 112.5572 110.2772 109.4833 108.5194 110.4145 105.3378 121.235 120.2992 118.4642 112.9422 108.4644 109.6011 110.437 110.0971 104.9827 113.8261 108.267 109.18 110.4526 109.8917 104.8207 121.4388 118.1159 120.4285 122.0907 119.4574 118.4515 119.299 121.6706 119.0304 118.1171 120.0332 121.8494 112.7303 125.6748 121.5946 110.3266 110.3203 101.781 111.9627 111.0054 111.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 22 22 21 21 21 6 6 6 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 6 6 23 23 4 4 8 8 24 24 4 4 4 7 7 7 24 24 24 4 4 4 12 12 12 25 25 25 4 4 9 9 25 25 5 5 14 14 5 5 11 11 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 1 1 1 4 4 4 2 2 2 6 6 6 8 8 31 31 32 32 7 7 18 18 7 7 17 17 10 10 10 33 33 33 34 34 34 13 13 14 14 14 14 37 37 17 17 38 38 18 18 39 39 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 19 20 40 41 42 7 8 24 7 8 24 7 8 24 9 12 25 9 12 25 9 12 25 1 15 1 15 1 15 11 14 11 14 11 14 13 26 27 13 26 27 13 26 27 11 28 29 11 28 29 11 28 29 2 16 2 16 2 16 9 30 9 30 17 18 17 18 17 31 32 17 31 32 17 31 32 7 30 7 30 7 30 16 33 34 16 33 34 15 35 36 15 35 36 14 19 14 19 14 19 13 19 13 19 20 37 20 37 12 35 36 12 35 36 12 35 36 21 38 21 38 21 39 21 39 3 20 3 20 3 19 3 19 179.8993 0.0976 62.0491 -62.1788 179.9373 44.3868 166.7385 -73.6005 167.3363 -70.312 49.349 -74.6329 47.7187 167.3798 -55.4992 69.9494 -173.743 -178.1165 -52.6679 63.6397 63.8188 -170.7326 -54.425 105.9763 -72.3265 -129.4228 52.2743 -11.8646 169.8325 -16.3362 165.3307 -138.485 43.1818 103.1182 -75.215 175.0034 52.5312 -63.8651 -61.1166 176.4112 60.015 55.5315 -66.9407 176.6631 37.9648 -84.557 159.8887 -87.071 150.4073 34.8529 156.4057 33.8839 -81.6704 -132.8054 51.9703 -8.0805 176.6952 109.5579 -65.6664 -0.4678 179.979 177.7547 -1.7985 -14.1467 165.3861 167.5344 -12.9329 49.2085 -72.1323 172.4114 172.1047 50.7639 -64.6924 -71.9188 166.7403 51.284 -10.8507 168.7328 111.9605 -68.456 -132.8397 46.7438 134.5673 -102.6751 11.4186 -47.131 75.6266 -170.2797 138.074 -98.6947 14.8845 -46.5702 76.661 -169.7597 -20.0337 161.4523 102.3039 -76.2101 -142.715 38.771 1.9159 -179.6041 -177.6252 0.8548 179.6854 -0.5434 -0.769 179.0022 42.451 -79.5808 165.2515 -79.2005 158.7677 43.6 165.3241 43.2923 -71.8753 178.1813 -1.7641 -0.3483 179.7063 0.1651 -179.997 -179.6083 0.2296 179.9107 -0.2785 -0.1424 179.6684 -179.8437 0.3711 0.3215 -179.4637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12989 LenP2D= 41761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.59D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00413 0.00598 0.00627 0.00679 0.00857 0.01053 0.01066 0.01350 0.01468 0.01602 0.01661 0.01723 0.01996 0.02041 0.02047 0.02072 0.02078 0.02107 0.02119 0.02780 0.02918 0.03296 0.03311 0.03486 0.03855 0.04146 0.04286 0.04469 0.04646 0.04703 0.05051 0.05123 0.05433 0.05572 0.05757 0.05806 0.05914 0.06254 0.07091 0.07916 0.08099 0.08249 0.09050 0.09380 0.09430 0.09483 0.09642 0.09956 0.10343 0.10596 0.11394 0.11673 0.13944 0.15604 0.15828 0.16000 0.16005 0.16011 0.16033 0.16086 0.16406 0.17350 0.17895 0.19628 0.21139 0.22398 0.22718 0.23599 0.24448 0.24536 0.24957 0.24974 0.25037 0.25681 0.26429 0.27256 0.27645 0.28088 0.28581 0.28854 0.29197 0.29572 0.29883 0.30359 0.30948 0.31269 0.31348 0.31444 0.31887 0.32060 0.32170 0.32367 0.32390 0.32409 0.32416 0.32479 0.32545 0.32556 0.32744 0.32940 0.33929 0.34389 0.34392 0.34463 0.34588 0.35130 0.35523 0.36051 0.39054 0.39835 0.41488 0.44196 0.45151 0.45775 0.47489 0.51741 0.54721 0.84081 1.01009 RFO step: Lambda=-3.37629231D-08. 1 2 3 0.00185853 0.00000133 0.00000000 0.00000066 0.00000020 0.00000020 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 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 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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.38069 2.37658 2.65313 2.76765 2.94893 2.95643 2.89313 2.09177 2.89751 2.93140 2.10396 2.90932 2.90882 2.10245 2.58208 2.82368 2.90600 2.09057 2.09354 2.85698 2.09756 2.09511 2.89331 2.07393 2.89600 2.87917 2.09901 2.09001 2.70878 2.68753 2.94323 2.09498 2.08403 2.09746 2.08415 2.66327 2.65973 2.06874 2.66887 2.07038 2.67923 2.06731 2.09295 2.09297 2.07852 2.05048 1.94820 1.94501 1.88469 1.91435 1.88984 1.87938 1.95606 1.92539 1.90523 1.91957 1.87945 1.87577 1.93522 1.92563 1.86820 1.98802 1.90521 1.83507 2.10770 2.03217 2.14331 1.92813 1.92545 1.89893 1.92136 1.92155 1.86737 1.98446 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0.00051 0.00055 0.00042 0.00041 0.00045 0.00032 0.00074 0.00081 0.00062 0.00071 0.00078 0.00059 -0.00101 -0.00121 -0.00115 -0.00135 -0.00102 -0.00122 -0.00027 -0.00006 -0.00044 -0.00024 0.00013 0.00032 0.00030 0.00049 -0.00076 -0.00080 -0.00067 -0.00074 -0.00078 -0.00066 -0.00069 -0.00074 -0.00061 0.00023 0.00022 0.00003 0.00002 -0.00015 0.00003 -0.00034 -0.00015 0.00010 0.00012 0.00011 0.00013 -0.00004 -0.00006 -0.00023 -0.00025 2.38069 2.37659 2.65314 2.76764 2.94900 2.95635 2.89295 2.09177 2.89758 2.93129 2.10400 2.90931 2.90875 2.10250 2.58207 2.82367 2.90604 2.09057 2.09353 2.85693 2.09756 2.09511 2.89322 2.07392 2.89593 2.87914 2.09901 2.09000 2.70876 2.68752 2.94322 2.09501 2.08402 2.09748 2.08415 2.66329 2.65970 2.06874 2.66884 2.07035 2.67922 2.06729 2.09294 2.09295 2.07851 2.05055 1.94799 1.94499 1.88465 1.91441 1.88999 1.87946 1.95588 1.92547 1.90507 1.91986 1.87944 1.87574 1.93526 1.92563 1.86826 1.98801 1.90516 1.83503 2.10755 2.03232 2.14332 1.92792 1.92547 1.89908 1.92141 1.92156 1.86736 1.98450 1.91318 1.89434 1.91441 1.89695 1.85587 2.13416 2.12676 2.02223 2.19340 2.08819 2.00149 2.14831 2.12546 2.00836 1.96106 1.90165 1.92720 1.90055 1.91728 1.85266 2.11420 2.12130 2.04745 1.96225 1.88684 1.89853 1.89867 1.93954 1.87529 1.97976 1.86868 1.90022 1.89621 1.94032 1.87442 2.11279 2.07271 2.09759 2.14170 2.08661 2.05463 2.11699 2.10194 2.06425 2.07708 2.08649 2.11955 2.01846 2.17957 2.08513 1.94354 1.94391 1.83492 1.91184 1.91451 1.91371 -3.13555 0.01349 1.05459 -1.08514 3.12670 0.82312 2.96869 -1.25719 2.97015 -1.16746 0.88984 -1.25227 0.89330 2.95061 -1.01874 1.20040 -3.09513 3.10008 -0.96396 1.02370 1.05346 -3.01058 -1.02292 1.94005 -1.21061 -2.17703 0.95550 -0.12383 3.00869 -0.28739 2.85554 -2.43613 0.70680 1.80793 -1.33233 3.05607 0.92771 -1.11585 -1.06064 3.09419 1.05063 0.98080 -1.14756 3.09206 0.65320 -1.49648 2.76652 -1.53123 2.60227 0.58209 2.70720 0.55753 -1.46266 -2.25213 0.93810 -0.06259 3.12765 2.02235 -1.07060 -0.07349 3.08426 3.06668 -0.05876 -0.19707 2.92074 2.94588 -0.21949 0.89272 -1.21502 3.03988 3.02346 0.91572 -1.11256 -1.20511 2.97033 0.94205 -0.12062 3.00552 2.02838 -1.12866 -2.23248 0.89366 2.28890 -1.89814 0.13310 -0.84367 1.25248 -2.99947 2.36097 -1.83063 0.19075 -0.82856 1.26302 -2.99879 -0.37948 2.77696 1.72889 -1.39785 -2.53221 0.62424 0.02288 -3.13378 -3.09590 0.03062 3.13594 -0.03024 -0.02857 3.08844 0.74630 -1.32953 2.89463 -1.34299 2.86437 0.80534 2.87905 0.80322 -1.25581 3.11367 -0.02759 -0.01321 3.12873 0.00816 3.13756 -3.10927 0.02012 3.14057 -0.00805 -0.00136 3.13321 -3.13867 0.01064 0.01536 -3.11851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.009204 0.001859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.149975e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 22 22 22 10 12 21 22 5 6 10 23 7 8 24 9 12 25 11 14 13 26 27 11 28 29 15 30 16 17 31 32 17 18 16 33 34 35 36 19 20 37 21 38 21 39 40 41 42 1.2598 1.2576 1.404 1.4646 1.5605 1.5645 1.531 1.1069 1.5333 1.5512 1.1134 1.5395 1.5393 1.1126 1.3664 1.4942 1.5378 1.1063 1.1079 1.5118 1.11 1.1087 1.5311 1.0975 1.5325 1.5236 1.1107 1.106 1.4334 1.4222 1.5575 1.1086 1.1028 1.1099 1.1029 1.4093 1.4075 1.0947 1.4123 1.0956 1.4178 1.094 1.1075 1.1076 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 5 5 5 6 6 10 4 4 4 7 7 8 4 4 4 9 9 12 5 5 11 5 5 5 13 13 26 6 6 6 11 11 28 1 1 4 7 7 9 2 2 6 8 8 8 17 17 31 7 7 17 10 10 10 16 16 33 12 12 12 15 15 35 13 13 14 14 14 20 17 17 21 18 18 21 3 3 19 3 3 3 40 40 41 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 10 23 10 23 23 7 8 24 8 24 24 9 12 25 12 25 25 11 14 14 13 26 27 26 27 27 11 28 29 28 29 29 4 15 15 9 30 30 6 16 16 17 31 32 31 32 32 17 18 18 16 33 34 33 34 34 15 35 36 35 36 36 14 19 19 20 37 37 21 38 38 21 39 39 19 20 20 40 41 42 41 42 42 117.4839 111.6236 111.4408 107.9848 109.6844 108.2801 107.6805 112.0743 110.3167 109.1614 109.9832 107.6843 107.4738 110.88 110.3302 107.0399 113.905 109.1605 105.1416 120.7624 116.435 122.8025 110.474 110.3203 108.8009 110.086 110.0965 106.9922 113.701 109.6164 108.5371 109.6937 108.6858 106.3333 122.279 121.8574 115.8615 125.6678 119.6426 114.6837 123.0914 121.7867 115.0614 112.3709 108.9612 110.4146 108.8871 109.8517 106.1465 121.1349 121.5378 117.3138 112.4222 108.1129 108.7797 108.7845 111.126 107.4496 113.4214 107.0709 108.878 108.6456 111.1703 107.4027 121.0556 118.7586 120.1801 122.7076 119.5499 117.728 121.2957 120.4353 118.2689 119.0077 119.5485 121.4399 115.6501 124.8786 119.4699 111.3566 111.3767 105.1338 109.5396 109.6946 109.6476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 22 22 21 21 21 6 6 6 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 6 6 23 23 4 4 8 8 24 24 4 4 4 7 7 7 24 24 24 4 4 4 12 12 12 25 25 25 4 4 9 9 25 25 5 5 14 14 5 5 11 11 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 1 1 1 4 4 4 2 2 2 6 6 6 8 8 31 31 32 32 7 7 18 18 7 7 17 17 10 10 10 33 33 33 34 34 34 13 13 14 14 14 14 37 37 17 17 38 38 18 18 39 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 21 21 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 19 20 40 41 42 7 8 24 7 8 24 7 8 24 9 12 25 9 12 25 9 12 25 1 15 1 15 1 15 11 14 11 14 11 14 13 26 27 13 26 27 13 26 27 11 28 29 11 28 29 11 28 29 2 16 2 16 2 16 9 30 9 30 17 18 17 18 17 31 32 17 31 32 17 31 32 7 30 7 30 7 30 16 33 34 16 33 34 15 35 36 15 35 36 14 19 14 19 14 19 13 19 13 19 20 37 20 37 12 35 36 12 35 36 12 35 36 21 38 21 38 21 39 21 39 3 20 3 20 3 19 3 -179.6424 0.7861 60.4083 -62.1872 179.1334 47.0972 170.0117 -72.1082 170.1187 -66.9668 50.9132 -71.8121 51.1024 168.9825 -58.3586 68.7876 -177.3272 177.6251 -55.2287 58.6566 60.3749 -172.4789 -58.5936 111.1468 -69.3783 -124.7302 54.7446 -7.1053 172.3695 -16.385 163.6805 -139.4879 40.5776 103.6852 -76.2492 175.0892 53.1393 -63.9431 -60.7826 177.2675 60.1851 56.1757 -65.7742 177.1434 37.4529 -85.72 158.533 -87.7043 149.1228 33.3758 155.1354 31.9625 -83.7845 -129.0164 53.7692 -3.5673 179.2183 115.896 -61.3184 -4.254 176.6791 175.6762 -3.3906 -11.3819 167.2452 168.6851 -12.6879 51.0952 -69.6712 174.1211 173.183 52.4166 -63.7911 -69.0983 170.1353 53.9276 -6.9269 172.1806 116.2039 -64.6887 -127.9237 51.1837 131.1152 -108.7871 7.6021 -48.362 71.7357 -171.8751 135.2314 -104.9337 10.8938 -47.5141 72.3208 -171.8517 -21.6851 159.1776 99.1239 -80.0134 -145.0265 35.8362 1.3262 -179.5488 -177.3569 1.7682 179.6688 -1.7506 -1.6538 176.9268 42.803 -76.1308 165.8884 -76.9051 164.1611 46.1803 164.997 46.0631 -71.9176 178.3864 -1.5935 -0.7586 179.2614 0.4763 179.7668 -178.1288 1.1617 179.9357 -0.468 -0.0839 179.5124 -179.8303 0.6134 0.8931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:22,13,20,8,18,11,9,16,15,19,17,21,14,7,5,6,12,10,4,2,1,3/CRV:3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.1,21.1/rA:42O1O1OCCCC3CCC3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s1s4;s7s9;s2s6;s8;s7;s10;s12s15;s13s14;s14;s17;s18;s3s19s20;s3;s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s15;s15;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.250564 0.000000 9.445345 8.872763 0.000000 2.395358 3.551221 7.912410 0.000000 3.345904 3.853791 6.437913 1.548618 0.000000 3.502414 2.415258 8.556971 1.537172 2.571251 0.000000 4.727961 3.897034 5.649452 2.546888 1.515975 2.924605 0.000000 3.401124 5.376319 6.082036 2.522465 1.540690 3.898015 2.501351 0.000000 4.801419 2.809819 7.967266 2.530152 2.997303 1.536931 2.518339 4.305856 0.000000 1.208531 4.076677 8.852607 1.527717 2.511746 2.511539 3.863276 3.063772 3.878142 0.000000 5.233536 3.457598 6.485755 2.849839 2.498377 2.548212 1.343506 3.663284 1.494637 4.313533 0.000000 4.061642 1.207134 8.892816 2.531925 3.152099 1.528728 3.580946 4.599627 2.542725 2.908699 3.333008 0.000000 4.776770 6.121957 4.800569 3.881196 2.521048 5.086444 2.968802 1.528926 5.285985 4.390199 4.298476 5.558020 0.000000 5.817920 5.055740 4.172667 3.881261 2.536374 4.392994 1.477078 2.873301 3.880981 5.046915 2.473114 4.895290 2.548901 0.000000 2.385457 3.572164 9.256542 2.586901 3.187338 2.996290 4.461471 3.981265 4.432507 1.515951 4.890556 2.549860 4.999972 5.571686 0.000000 3.547956 2.379048 9.698198 3.001190 3.725208 2.575392 4.609130 4.914162 3.926912 2.533315 4.659187 1.520337 5.902348 5.843948 1.523024 0.000000 5.841565 6.026698 3.613474 4.379521 2.895044 5.254261 2.522997 2.522401 5.036776 5.255058 3.747674 5.717908 1.503682 1.418189 5.797293 6.386956 0.000000 7.136676 5.568636 3.701561 5.045215 3.826256 5.254116 2.499840 4.269801 4.404791 6.304459 2.919759 5.675044 3.819184 1.404856 6.741473 6.796917 2.425701 0.000000 7.150699 7.220462 2.317624 5.774759 4.284595 6.616571 3.799921 3.788678 6.290413 6.610717 4.907449 7.018658 2.487188 2.441967 7.090641 7.686917 1.395467 2.794747 0.000000 8.257772 6.844215 2.470062 6.306093 4.975874 6.622597 3.795196 5.140407 5.798846 7.485513 4.311742 6.988806 4.325995 2.450732 7.893527 8.038640 2.823175 1.395966 2.449783 0.000000 8.243136 7.562198 1.376653 6.591075 5.137064 7.189168 4.279199 4.924079 6.594496 7.596184 5.117101 7.557783 3.783610 2.802242 8.026304 8.413008 2.418333 2.397707 1.406925 1.399562 0.000000 10.662842 9.571673 1.448126 8.957749 7.525016 9.430658 6.545613 7.333031 8.666264 10.000386 7.174988 9.735925 6.138131 5.096150 10.369120 10.661719 4.833379 4.266063 3.659292 2.873260 2.419867 0.000000 2.529059 4.465668 8.091253 1.122384 2.177726 2.160939 2.905793 2.642471 2.779178 2.163519 3.100472 3.478823 4.111970 4.156197 3.516251 3.984480 4.614413 5.294376 5.973633 6.525042 6.791092 9.135809 0.000000 3.635080 3.513833 6.517658 2.188807 1.121335 2.931617 2.127382 2.185884 3.534158 2.661938 3.078749 2.933879 2.727983 2.888594 2.769172 3.292057 3.129185 4.088974 4.415085 5.154172 5.266123 7.604410 3.097962 0.000000 3.512663 3.031588 9.594618 2.169854 3.522191 1.123035 3.947345 4.670085 2.165358 2.768398 3.451511 2.133405 5.991464 5.424055 3.336040 2.833600 6.257930 6.271211 7.632231 7.648691 8.226245 10.467064 2.434840 3.936186 0.000000 2.713719 5.741442 6.952684 2.716195 2.194745 4.218685 3.471231 1.106845 4.944795 2.672303 4.550833 4.822484 2.175174 3.943024 3.600256 4.799111 3.472002 5.346456 4.637159 6.187066 5.871023 8.262448 2.851971 2.580483 4.838247 0.000000 3.686623 5.926543 6.231790 2.791532 2.181595 4.128405 2.745871 1.109297 4.329116 3.542997 3.704850 5.127596 2.171363 3.112671 4.719087 5.577509 2.876182 4.399440 4.047319 5.259393 5.092042 7.436336 2.447510 3.106076 4.762787 1.766072 0.000000 5.051082 3.799484 8.451630 2.981710 3.654494 2.175584 3.173729 4.725064 1.110860 4.331351 2.131775 3.441245 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0.25910 0.51554 0.22073 0.51995 0.23326 0.51720 0.26012 0.51714 0.25997 0.51431 0.24211 -1.2357 1.1516 0.0699 1.6906 -111.3971 -137.1107 -129.2509 -3.7665 2.1248 -10.3187 14.5225 -11.1912 -3.3313 -3.7665 2.1248 -10.3187 -100.3246 -2.0897 3.5577 -64.9364 86.2301 25.3808 14.4406 -6.4114 -9.2286 -30.7396 -6910.2358 -1758.3361 -645.0696 -145.2626 44.3328 46.8893 -38.9548 8.4207 27.7312 -1779.5323 -1458.0301 -408.9972 -66.7645 -5.3326 -7.3942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:22,13,20,8,18,11,9,16,15,19,17,21,14,7,5,6,12,10,4,2,1,3/CRV:3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.1,21.1/rA:42O1O1OCCCC3CCC3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s1s4;s7s9;s2s6;s8;s7;s10;s12s15;s13s14;s14;s17;s18;s3s19s20;s3;s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s15;s15;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356085 0.000000 9.702841 8.917245 0.000000 2.447662 3.588654 8.040232 0.000000 3.472270 3.815002 6.565593 1.560507 0.000000 3.542459 2.462699 8.687683 1.564476 2.584976 0.000000 4.835350 3.881223 5.758097 2.566043 1.533294 2.946576 0.000000 3.544291 5.338801 6.179884 2.553914 1.551229 3.944327 2.526455 0.000000 4.832210 2.872659 8.113647 2.556302 3.034944 1.539546 2.561578 4.380534 0.000000 1.259805 4.142563 9.027895 1.530978 2.554544 2.530821 3.912749 3.097358 3.898921 0.000000 5.288039 3.499321 6.615362 2.855959 2.522128 2.554814 1.366375 3.706312 1.511848 4.341910 0.000000 4.122249 1.257632 9.013351 2.547610 3.134428 1.539282 3.599916 4.587437 2.580731 2.937030 3.379214 0.000000 4.958587 6.033938 4.903050 3.916635 2.537695 5.120767 2.992260 1.537790 5.353595 4.449337 4.346279 5.526173 0.000000 5.963021 5.035338 4.264178 3.918071 2.573637 4.432303 1.494227 2.897906 3.938298 5.123257 2.512336 4.929361 2.574743 0.000000 2.442831 3.643282 9.433940 2.594804 3.204233 3.025744 4.518842 3.956574 4.482006 1.531074 4.956461 2.582989 4.992597 5.654224 0.000000 3.609495 2.441445 9.859926 3.022524 3.732964 2.591601 4.656221 4.906739 3.965420 2.566924 4.721202 1.532499 5.888018 5.913042 1.557491 0.000000 6.018178 5.973612 3.697931 4.425524 2.932950 5.301157 2.549968 2.543541 5.109347 5.336907 3.800290 5.729052 1.523592 1.433423 5.853517 6.429179 0.000000 7.294866 5.605343 3.755725 5.108264 3.889869 5.325073 2.545265 4.310076 4.488930 6.409473 2.990409 5.764247 3.852745 1.422178 6.874785 6.921471 2.438884 0.000000 7.347089 7.177965 2.383780 5.833988 4.338520 6.676360 3.838075 3.821015 6.372364 6.711841 4.969874 7.048407 2.524630 2.464167 7.172233 7.752187 1.409341 2.795143 0.000000 8.433569 6.880547 2.501562 6.377491 5.048034 6.703389 3.850684 5.182538 5.895080 7.601502 4.394009 7.083892 4.364714 2.483297 8.035238 8.171489 2.842075 1.407467 2.444361 0.000000 8.454572 7.586184 1.403978 6.683834 5.228379 7.289815 4.358023 4.981259 6.715847 7.731339 5.222557 7.650332 3.838527 2.863810 8.165945 8.541809 2.459415 2.434422 1.412306 1.417786 0.000000 10.901460 9.619211 1.464578 9.068855 7.641240 9.542394 6.635829 7.423385 8.785722 10.165892 7.280318 9.856292 6.238809 5.170208 10.555357 10.830120 4.910033 4.299858 3.722900 2.893882 2.452355 0.000000 2.543363 4.500430 8.180391 1.106917 2.174198 2.181563 2.887305 2.694280 2.780760 2.144418 3.055016 3.490183 4.161558 4.153002 3.509553 4.000452 4.643160 5.302884 6.010302 6.543748 6.843869 9.196840 0.000000 3.791404 3.429994 6.671679 2.194381 1.113366 2.922975 2.151214 2.164043 3.556623 2.724890 3.114468 2.887297 2.715331 2.945433 2.801777 3.287767 3.169082 4.183437 4.481315 5.259872 5.382452 7.757910 3.087189 0.000000 3.464527 3.095938 9.723594 2.169218 3.521066 1.112569 3.967729 4.710458 2.175403 2.721031 3.460210 2.121759 6.021345 5.461582 3.296118 2.791972 6.302565 6.342548 7.689853 7.729550 8.325215 10.576947 2.465421 3.902028 0.000000 2.887147 5.687008 7.053424 2.744645 2.195920 4.256644 3.491100 1.106283 5.007895 2.698244 4.585104 4.787077 2.181094 3.967999 3.532354 4.759248 3.494229 5.387555 4.673646 6.230402 5.928470 8.358761 2.925782 2.539987 4.867991 0.000000 3.762392 5.921145 6.292696 2.809999 2.177466 4.185474 2.754893 1.107855 4.414175 3.541445 3.736034 5.133952 2.182406 3.107155 4.683124 5.577722 2.874586 4.406305 4.050970 5.264901 5.113875 7.484480 2.494801 3.079219 4.827878 1.779760 0.000000 5.046511 3.864460 8.634384 3.016885 3.721538 2.179372 3.247350 4.851413 1.109980 4.334601 2.156099 3.468449 5.936440 4.551772 5.156365 4.723589 5.703898 5.041959 6.939754 6.414790 7.255621 9.269609 2.836408 4.431447 2.349369 5.457999 4.640740 0.000000 5.684254 2.475517 8.569323 3.478805 3.879844 2.164409 3.296046 5.323604 1.108683 4.672419 2.142165 2.635105 6.171661 4.540914 4.975583 4.129854 5.803899 4.855867 6.994393 6.237050 7.192949 9.117254 3.839919 4.173639 2.658018 5.948113 5.452213 1.775779 0.000000 6.353205 4.170044 6.387564 3.937318 3.522721 3.531278 2.134191 4.560342 2.208154 5.435005 1.097477 4.282076 4.989941 2.736167 6.032760 5.703862 4.144678 2.663665 5.095099 3.997191 5.051687 6.849407 4.022332 4.073471 4.344423 5.522850 4.483997 2.586658 2.488326 0.000000 5.109475 5.897038 5.221526 4.229952 2.848619 5.353244 3.496402 2.169925 5.760305 4.511946 4.847159 5.453352 1.110748 3.146382 4.717402 5.633181 2.156553 4.356848 2.956416 4.819071 4.245235 6.565195 4.709423 2.571922 6.280697 2.458417 3.087874 6.483822 6.470365 5.544306 0.000000 5.423552 7.113640 4.904870 4.731485 3.502148 6.051024 3.957823 2.185064 6.288014 5.139214 5.275445 6.545096 1.105988 3.412607 5.782675 6.819187 2.165410 4.564845 2.677100 4.846099 4.064783 6.315139 4.806175 3.757748 6.878411 2.551227 2.489250 6.764150 7.163514 5.861716 1.772070 0.000000 3.071875 3.792234 8.694569 2.927097 2.957922 3.531303 4.285812 3.587953 4.806342 2.151422 4.964513 2.962937 4.334088 5.194139 1.108617 2.183303 5.225741 6.425014 6.460055 7.472131 7.487818 9.848406 3.909334 2.253455 4.070742 3.189195 4.504215 5.607741 5.293779 6.008083 3.870104 5.141879 0.000000 2.555019 4.558410 10.349064 3.515470 4.203103 3.973989 5.580952 4.733133 5.480647 2.155821 6.029914 3.522073 5.762268 6.682414 1.102821 2.209102 6.767993 7.937012 8.054398 9.066103 9.118455 11.518555 4.284387 3.811855 4.026894 4.101191 5.429740 6.071096 5.959802 7.111857 5.424603 6.437862 1.782830 0.000000 3.726596 3.034393 10.842855 3.517004 4.541497 2.910893 5.437693 5.671795 4.306186 2.937228 5.323838 2.139895 6.793715 6.788630 2.182453 1.109930 7.361700 7.779361 8.717717 9.078748 9.501442 11.797919 4.312587 4.267581 2.666963 5.459538 6.214450 4.871665 4.418034 6.281758 6.615506 7.681517 3.079170 2.449128 0.000000 4.537540 2.559803 10.105739 3.977651 4.407364 3.517479 5.256155 5.572968 4.733868 3.512078 5.372195 2.158388 6.347136 6.374330 2.209712 1.102887 6.846482 7.304933 8.086679 8.484060 8.837621 11.047550 5.012901 3.726506 3.805217 5.422478 6.362803 5.592074 4.724203 6.288340 5.921316 7.303099 2.452234 2.645195 1.783408 0.000000 7.586639 5.275887 4.641223 5.244639 4.255678 5.147016 2.762592 4.960491 4.075126 6.638735 2.679713 5.582370 4.747085 2.180986 7.076087 6.894108 3.437268 1.094732 3.889229 2.147834 3.414787 4.937263 5.439837 4.564698 6.114338 6.028611 5.014097 4.590199 4.250410 2.022672 5.224827 5.531886 6.743566 8.169326 7.675657 7.277384 0.000000 7.672435 7.990498 2.556682 6.452891 4.970034 7.444341 4.726658 4.180210 7.284283 7.151898 5.937656 7.785500 2.725739 3.460848 7.591160 8.331273 2.179660 3.890570 1.095596 3.427353 2.158839 4.017816 6.615191 5.051803 8.430641 4.847833 4.434790 7.843754 7.954711 6.139590 3.017363 2.486494 6.813246 8.378543 9.308277 8.639229 4.984454 0.000000 9.417194 7.467228 2.799835 7.273224 6.011986 7.445885 4.712120 6.241799 6.490406 8.552844 5.029783 7.799279 5.458316 3.462530 8.958567 8.972815 3.935716 2.167121 3.446348 1.093974 2.196572 2.599906 7.426563 6.211404 8.452660 7.301222 6.284558 6.965849 6.700443 4.432043 5.886118 5.923554 8.418554 10.010577 9.858714 9.249457 2.456461 4.342351 0.000000 10.981356 9.735285 2.133793 9.076591 7.743361 9.499230 6.615849 7.556163 8.610894 10.275558 7.114591 9.953233 6.524208 5.209168 10.788529 11.021848 5.133786 4.217320 4.085623 2.873174 2.770549 1.107543 9.095201 7.999428 10.486257 8.549161 7.469872 8.978066 8.950662 6.569308 7.005593 6.604214 10.173407 11.781455 11.933015 11.324185 4.727681 4.512278 2.395156 0.000000 11.076711 9.262492 2.134047 9.133920 7.705691 9.459791 6.646104 7.686272 8.678616 10.239486 7.206899 9.632230 6.529098 5.236340 10.497002 10.638340 5.150701 4.237578 4.097711 2.887786 2.783456 1.107551 9.368629 7.709988 10.519749 8.632638 7.856708 9.243372 8.884202 6.735557 6.734581 6.765378 9.773116 11.482152 11.621149 10.767898 4.734534 4.518803 2.392044 1.809379 0.000000 11.738565 10.634876 2.048390 10.009725 8.555222 10.554780 7.632528 8.218941 9.844488 11.047242 8.336349 10.853833 6.948402 6.149023 11.426155 11.769840 5.730514 5.365303 4.431939 3.966331 3.328913 1.099903 10.128065 8.646157 11.591631 9.098537 8.280993 10.325759 10.197831 7.933210 7.229531 6.894953 10.675013 12.355239 12.756424 11.964525 6.033723 4.485747 3.693890 1.804859 1.804343 0.000000 0.6338784 0.1480973 0.1324040 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12929 LenP2D= 41525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.71D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -960.011891445179 -960.044455885941 -0.032564440762 -960.297422358530 -0.252966472589 -960.347344844080 -0.049922485550 -960.404933570805 -0.057588726725 -960.406702338944 -0.001768768139 -960.406979725126 -0.000277386182 -960.407019867943 -0.000040142816 -960.407024493476 -0.000004625534 -960.407184714248 -0.000160220772 -960.407190810092 -0.000006095844 -960.407189016613 0.000001793479 -960.407191191097 -0.000002174484 -960.407191219904 -0.000000028806 -960.407191221029 -0.000000001125 -960.407191221134 -0.000000000106 -960.407191221171 -0.000000000036 -960.407191221140 0.000000000030 -960.407191221 18 9.566997967298e+02 -5.798072185926e+03 2.101103326928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86177097e-01 4.53084756e-01 2.74825610e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026699271 -0.066145284 -0.035097128 -0.024546448 0.067432834 0.030892330 -0.010343421 -0.006407098 0.003052886 0.002347200 -0.004237713 -0.009075363 0.003886407 0.000828449 0.002385396 0.001254907 0.009814285 -0.008263889 -0.006472825 -0.010692948 0.006957516 0.001645125 -0.006836066 0.001257592 0.008735750 0.009429288 -0.004859142 -0.023118630 0.050195180 0.022973778 0.007121130 0.014110529 -0.006893380 0.025654803 -0.054349327 -0.025006267 0.002332623 -0.012096125 0.001408948 0.004634241 0.001852320 -0.002207156 0.005156961 -0.013457093 0.011152733 0.007825415 0.007109754 0.015736300 -0.000326485 -0.005868480 0.002153125 -0.000956495 0.008352265 -0.002172006 0.003040369 0.008635505 -0.002360593 0.000085247 0.004794757 -0.001341852 0.000602343 -0.014619787 0.002754032 -0.005109082 -0.012190748 0.003171337 0.000500596 -0.000182994 0.009400521 -0.001061137 -0.003482065 -0.004352492 -0.004004238 -0.001743404 0.005198412 0.000029769 0.000783650 0.001052013 0.000107698 0.002790472 0.000571712 0.000955515 0.000695563 -0.000135157 0.000056268 -0.004336382 -0.001622112 -0.003665478 0.000515278 -0.001663128 0.002065189 0.000269482 -0.000943119 -0.000292868 0.002304145 0.001046554 -0.000252207 0.002849294 -0.002188391 -0.003708461 0.000593940 -0.004236592 -0.001882962 -0.001113457 -0.003498551 -0.001585949 0.001502351 -0.004863506 -0.000798216 0.000709448 0.001254148 -0.001998953 -0.003767834 0.000927970 -0.004655082 0.005263473 -0.000107088 -0.002905034 0.006343935 -0.006210122 -0.001334533 0.008307938 0.004015713 -0.005718326 0.006042672 -0.000265983 0.067432834 0.013679699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.422854580241 -960.422934451405 -0.000079871164 -960.422935715920 -0.000001264516 -960.423176891245 -0.000241175324 -960.423180410953 -0.000003519709 -960.423177945577 0.000002465377 -960.423181566410 -0.000003620833 -960.423181668190 -0.000000101780 -960.423181669000 -0.000000000810 -960.423181669285 -0.000000000285 -960.423181669283 0.000000000001 -960.423181669277 0.000000000007 -960.423181669 12 9.556457105226e+02 -5.756475376973e+03 2.080893196606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.792000 -18.767710 -18.766232 -9.999225 -9.997996 -9.961817 -9.951225 -9.928975 -9.924828 -9.924357 -9.923220 -9.921549 -9.913468 -9.910845 -9.908814 -9.905570 -9.904721 -9.904250 -9.901732 -9.899802 -9.897656 -9.896184 -0.967139 -0.963397 -0.960492 -0.797580 -0.777640 -0.744139 -0.728611 -0.705288 -0.691687 -0.674074 -0.656075 -0.639852 -0.624892 -0.586081 -0.576946 -0.558931 -0.542972 -0.519296 -0.506448 -0.482781 -0.468972 -0.451635 -0.448551 -0.438797 -0.429853 -0.428200 -0.418330 -0.412707 -0.407579 -0.398156 -0.395482 -0.384776 -0.378290 -0.375536 -0.369492 -0.364649 -0.358584 -0.353591 -0.349367 -0.342561 -0.338053 -0.331695 -0.327270 -0.324051 -0.316130 -0.311679 -0.308653 -0.302078 -0.284721 -0.278753 -0.274112 -0.270766 -0.227312 -0.217388 -0.208654 -0.205159 -0.175994 -0.086524 -0.069582 -0.052360 -0.033762 0.018771 0.043777 0.066254 0.071268 0.087632 0.090675 0.093439 0.098189 0.102739 0.108525 0.114450 0.117528 0.125601 0.130408 0.140085 0.141131 0.146260 0.149296 0.152350 0.157142 0.159518 0.164970 0.167793 0.172021 0.175179 0.178862 0.181351 0.189276 0.192357 0.196016 0.199183 0.203078 0.213484 0.222648 0.227949 0.230410 0.233174 0.234356 0.243700 0.255476 0.269306 0.271776 0.281397 0.282859 0.284936 0.291815 0.295327 0.301862 0.307302 0.310471 0.320565 0.328127 0.332048 0.333450 0.338039 0.350334 0.356010 0.358100 0.363565 0.372678 0.376284 0.383574 0.386892 0.393318 0.403984 0.406763 0.411559 0.417848 0.421333 0.431327 0.434275 0.441007 0.448628 0.450079 0.459786 0.468187 0.474234 0.479766 0.487499 0.493131 0.508331 0.512576 0.520384 0.528716 0.531736 0.541880 0.550540 0.564970 0.573037 0.581504 0.596209 0.606502 0.610776 0.627146 0.638464 0.653564 0.669843 0.706864 0.714583 0.717645 0.730660 0.735492 0.745747 0.777815 0.782278 0.800988 0.809640 0.818508 0.843365 0.865911 0.867760 0.872589 0.876420 0.884851 0.901467 0.917107 0.931851 0.944585 0.958660 0.985553 0.989075 0.997962 1.011374 1.020258 1.024634 1.038972 1.044374 1.058542 1.081490 1.085977 1.100253 1.109066 1.119742 1.136546 1.156493 1.174131 1.175364 1.207610 1.210668 1.218241 1.224405 1.240863 1.276108 1.282644 1.291387 1.328913 1.390448 1.425715 1.462102 1.492935 1.502430 1.564376 1.682725 1.705287 1.785037 22.309050 22.425311 22.502424 22.512084 22.521998 22.577637 22.580802 22.598451 22.612161 22.630836 22.647693 22.667237 22.682855 22.697927 22.723539 22.728933 22.743205 22.782363 22.811718 41.533198 41.543634 41.558073 29.116516 29.116769 29.116717 15.956040 15.955570 15.956496 15.958332 15.956194 15.955588 15.955839 15.955715 15.956831 15.954304 15.954153 15.953364 15.956478 15.954141 15.953929 15.956333 15.956682 15.954651 15.952854 2.540827 2.627064 2.649992 1.410418 1.488378 1.472720 1.412667 1.546467 1.551919 1.625697 1.588471 1.617836 1.648870 1.468455 1.476485 1.433105 1.483394 1.434698 1.467609 1.340471 1.447542 1.358407 1.186103 1.213755 1.245101 1.292986 1.435533 1.157828 1.285407 1.588185 1.245713 1.218185 1.467547 1.435809 1.739097 1.299641 1.398454 1.374158 1.324564 1.303214 1.205990 1.344626 1.547547 1.691580 1.341837 1.593092 1.616796 1.386504 1.842235 1.460297 1.546898 1.663619 1.458966 1.215190 2.302128 2.284782 1.514500 2.087763 2.023720 1.466307 1.439902 1.543817 1.893764 1.169353 1.238368 1.162182 1.230058 1.208679 1.227853 1.220927 1.453884 1.384378 1.328011 1.386387 1.445625 1.313002 1.265240 1.232592 1.464641 1.345935 1.382723 1.404150 1.230038 1.183731 1.284753 1.339290 1.456082 1.534861 1.305012 1.340558 1.431951 1.700655 1.879742 1.410652 1.372118 1.706570 1.157777 1.593702 1.354125 1.321587 1.597617 1.583983 1.400542 1.667953 1.591942 1.562759 1.827968 1.813302 1.648744 1.484496 1.894927 1.535502 1.629535 1.795905 1.611123 1.646466 1.722117 1.361222 2.460471 1.938597 1.852884 1.943722 2.032680 1.891058 1.894951 2.078257 1.876903 2.102252 1.841425 2.130127 2.082670 1.912297 2.075420 1.876971 1.966188 2.089073 2.304534 2.016894 2.311518 1.999827 1.963797 2.004489 2.613308 2.546283 2.305412 2.434187 1.952532 2.245897 2.110413 2.150537 2.144876 2.017999 2.546411 2.160824 3.046400 2.502354 2.456313 2.450265 2.224736 2.017547 2.055761 2.062409 2.284001 2.422834 2.389053 2.389313 2.623088 2.303047 2.541081 2.550671 2.597447 2.526325 2.669234 2.689518 2.522018 2.841584 2.791206 2.831095 3.036842 2.895788 2.939983 2.907604 2.940702 2.975255 2.887889 3.023999 2.900576 2.506755 2.910148 2.769949 2.687820 2.874624 2.725582 2.884004 2.758817 2.801074 2.856132 3.010410 2.890176 2.776760 2.819718 2.758004 2.968881 2.892962 2.922536 2.787067 2.884226 2.827034 2.881943 2.957219 3.012804 3.067548 3.166816 5.098978 5.123993 5.367718 57.413026 57.418584 57.406679 57.390991 57.411829 57.418885 57.404914 57.402823 57.405609 57.382887 57.394970 57.410152 57.397042 57.377864 57.399714 57.395543 57.398470 57.397436 57.383100 105.843809 105.842663 105.841696 9.556457105226D+02 PT6650S 2018-04-15T07:56:12.000+02:00 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.140849 -0.146767 -0.257577 -0.254765 -0.246830 -0.227915 0.379836 -0.491502 -0.491822 0.109202 -0.407646 0.130851 -0.591097 0.098283 -0.540591 -0.527029 0.373786 -0.360126 -0.567442 -0.425402 0.330003 -0.538681 0.281618 0.247719 0.249425 0.246505 0.224900 0.221699 0.241684 0.206825 0.224111 0.231021 0.247198 0.253704 0.244048 0.252889 0.221070 0.263730 0.246791 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3 O 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 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 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 O 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 1.13255 0.85912 0.97915 0.86104 1.09077 1.04073 1.23098 0.35306 0.26278 0.36711 1.13256 0.85912 0.98025 0.85711 1.05942 1.05619 1.24690 0.35647 0.25903 0.37641 1.13233 0.85936 0.94551 0.90055 0.97526 1.15387 1.29980 0.17584 0.34858 0.47288 1.17430 0.81394 0.71851 0.65705 0.86248 0.85120 0.92029 0.03895 -0.00858 0.22243 1.17430 0.81392 0.71613 0.65276 0.84825 0.87593 0.90191 0.05057 0.06399 0.14119 1.17430 0.81399 0.71918 0.63991 0.90145 0.86141 0.87088 0.16226 0.01692 0.05285 1.17438 0.81376 0.74940 0.42302 0.88504 0.89205 0.80689 -0.13465 -0.08023 0.11989 1.17427 0.81414 0.71920 0.65496 0.88215 0.87325 0.90949 0.11224 0.14298 0.19211 1.17423 0.81417 0.71848 0.69083 0.86267 0.90913 0.91494 0.05788 0.16647 0.17745 1.17469 0.81372 0.79200 0.38692 0.76371 0.79686 0.87174 0.12513 0.10046 0.06146 1.17436 0.81401 0.74047 0.59595 0.89618 0.89972 0.80592 0.10376 0.13708 0.22501 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0.51861 0.27738 0.51075 0.26846 0.51332 0.25360 0.50815 0.24912 0.50889 0.23508 0.50637 0.25495 0.50863 0.23394 0.51857 0.26058 0.51243 0.23235 0.51582 0.24405 0.51180 0.26730 0.51182 0.26731 0.51307 0.24237 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.177293 -0.183459 -0.263994 -0.250564 -0.238952 -0.213158 0.350448 -0.474797 -0.486266 0.113310 -0.392462 0.140870 -0.586343 0.119252 -0.521971 -0.514059 0.361491 -0.367242 -0.558524 -0.398073 0.319135 -0.535604 0.284722 0.241535 0.248296 0.236328 0.224461 0.220831 0.246790 0.204011 0.220787 0.233086 0.242726 0.256035 0.238677 0.257432 0.220857 0.255224 0.240127 0.220907 0.220868 0.244556 0.00000 -4.61256447e-01 4.90898312e-01 5.17777536e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1724 1.2477 0.0132 1.7122 -111.6047 -136.5365 -131.0900 -3.9253 3.7447 -12.2319 14.8057 -10.1261 -4.6796 -3.9253 3.7447 -12.2319 -111.4503 -0.7105 2.1493 -62.6994 98.0916 26.4056 12.0899 -5.3982 -8.4566 -35.4184 -7092.0563 -1750.3087 -663.7628 -155.8365 109.1379 66.4389 -47.5301 22.4352 22.3660 -1820.3038 -1528.4646 -418.1568 -86.6003 4.9267 2.4062 0 -960.4231817 5.51E-9 1.714E-5 11.0076585,-7.5284812,-3.4791773,-2.9183936,2.7841064,-9.094128 C01 [X(C19H20O3)] -0.4612564 0.4908983 0.0051778 @ -0.000006781 -0.000005453 0.000019450 0.000014242 -0.000022866 -0.000007707 -0.000004986 0.000023830 -0.000009647 0.000073770 -0.000072816 0.000001121 -0.000045833 0.000020032 0.000011023 0.000002134 0.000041842 0.000044480 0.000007204 0.000000554 -0.000008597 0.000018239 -0.000010751 -0.000007436 -0.000004405 -0.000019900 -0.000006980 -0.000045382 0.000035497 0.000005296 0.000005181 -0.000005013 0.000007078 0.000007093 -0.000014772 -0.000032119 -0.000030116 0.000002270 0.000006056 0.000005586 -0.000002080 0.000007864 0.000011821 0.000015930 -0.000043061 -0.000040810 0.000013819 -0.000005134 0.000015814 0.000022958 -0.000007999 0.000004611 -0.000011533 -0.000004796 -0.000031995 -0.000025772 0.000007488 -0.000017398 0.000002961 0.000003997 0.000020433 0.000019836 -0.000008597 0.000014510 0.000005833 0.000002089 -0.000010456 -0.000002994 0.000002640 0.000008907 -0.000003951 0.000006455 -0.000002131 -0.000006500 -0.000011661 -0.000001522 -0.000000785 0.000000476 -0.000002343 -0.000005527 0.000007099 0.000001644 -0.000004808 -0.000003255 0.000001413 0.000000836 -0.000006202 0.000006196 -0.000000295 -0.000000872 0.000008912 0.000007780 0.000004683 -0.000002936 0.000001137 0.000016611 0.000002863 -0.000017170 0.000015553 -0.000003321 -0.000008948 -0.000000004 0.000009218 -0.000005157 0.000017365 -0.000001088 0.000007588 0.000000959 0.000002300 0.000001491 -0.000010786 0.000006970 0.000012884 0.000000186 0.000006615 -0.000001446 -0.000005211 -0.000001965 0.000000068 0.000001070 -0.000001343 0.000002662 -0.000007074 -0.000000863 0.000008730 -0.000001902 276.20149999999984 AuxInfo=1/0/N:22,13,20,8,18,11,9,16,15,19,17,21,14,7,5,6,12,10,4,2,1,3/CRV:3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.1,21.1/rA:42O1O1OCCCC3CCC3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s1s4;s7s9;s2s6;s8;s7;s10;s12s15;s13s14;s14;s17;s18;s3s19s20;s3;s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s15;s15;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000287602 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:22,13,20,8,18,11,9,16,15,19,17,21,14,7,5,6,12,10,4,2,1,3/CRV:3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.1,21.1/rA:42O1O1OCCCC3CCC3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s1s4;s7s9;s2s6;s8;s7;s10;s12s15;s13s14;s14;s17;s18;s3s19s20;s3;s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s15;s15;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15061.inp" -scrdir="/scratch/" chk=000287602-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287602 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000048 0.085490 0.026614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.608557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1759.5132748623 260 608 260 79 79 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 42 42 42 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 0 276.20149999999984 AuxInfo=1/0/N:22,13,20,8,18,11,9,16,15,19,17,21,14,7,5,6,12,10,4,2,1,3/CRV:3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.1,21.1/rA:42O1O1OCCCC3CCC3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s1s4;s7s9;s2s6;s8;s7;s10;s12s15;s13s14;s14;s17;s18;s3s19s20;s3;s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s15;s15;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356085 0.000000 9.702841 8.917245 0.000000 2.447662 3.588654 8.040232 0.000000 3.472270 3.815002 6.565593 1.560507 0.000000 3.542460 2.462698 8.687683 1.564476 2.584975 0.000000 4.835350 3.881223 5.758097 2.566043 1.533293 2.946576 0.000000 3.544291 5.338801 6.179885 2.553914 1.551230 3.944327 2.526454 0.000000 4.832210 2.872658 8.113648 2.556303 3.034944 1.539546 2.561579 4.380534 0.000000 1.259806 4.142563 9.027894 1.530977 2.554543 2.530820 3.912748 3.097358 3.898920 0.000000 5.288039 3.499321 6.615362 2.855959 2.522127 2.554813 1.366375 3.706312 1.511848 4.341909 0.000000 4.122249 1.257632 9.013351 2.547610 3.134428 1.539282 3.599916 4.587437 2.580731 2.937029 3.379214 0.000000 4.958587 6.033938 4.903050 3.916635 2.537695 5.120767 2.992260 1.537791 5.353595 4.449337 4.346279 5.526173 0.000000 5.963020 5.035338 4.264179 3.918071 2.573637 4.432303 1.494227 2.897906 3.938298 5.123256 2.512336 4.929361 2.574743 0.000000 2.442833 3.643282 9.433939 2.594804 3.204233 3.025743 4.518842 3.956574 4.482006 1.531075 4.956460 2.582989 4.992597 5.654224 0.000000 3.609495 2.441445 9.859926 3.022524 3.732964 2.591601 4.656220 4.906739 3.965421 2.566924 4.721201 1.532499 5.888017 5.913042 1.557490 0.000000 6.018178 5.973613 3.697930 4.425524 2.932950 5.301158 2.549968 2.543542 5.109348 5.336907 3.800290 5.729052 1.523592 1.433423 5.853517 6.429179 0.000000 7.294867 5.605343 3.755725 5.108265 3.889870 5.325074 2.545266 4.310076 4.488930 6.409473 2.990410 5.764247 3.852745 1.422178 6.874784 6.921472 2.438884 0.000000 7.347090 7.177966 2.383780 5.833989 4.338520 6.676361 3.838076 3.821015 6.372365 6.711841 4.969874 7.048407 2.524630 2.464168 7.172233 7.752187 1.409341 2.795143 0.000000 8.433569 6.880547 2.501562 6.377492 5.048034 6.703389 3.850685 5.182538 5.895080 7.601502 4.394009 7.083893 4.364714 2.483297 8.035238 8.171489 2.842075 1.407467 2.444361 0.000000 8.454571 7.586184 1.403978 6.683834 5.228379 7.289815 4.358023 4.981259 6.715847 7.731338 5.222557 7.650332 3.838527 2.863810 8.165944 8.541808 2.459414 2.434422 1.412305 1.417787 0.000000 10.901460 9.619212 1.464579 9.068856 7.641240 9.542395 6.635829 7.423386 8.785723 10.165892 7.280318 9.856293 6.238809 5.170209 10.555357 10.830120 4.910033 4.299858 3.722900 2.893882 2.452356 0.000000 2.543363 4.500429 8.180391 1.106917 2.174198 2.181563 2.887304 2.694280 2.780760 2.144417 3.055015 3.490183 4.161558 4.153001 3.509553 4.000451 4.643161 5.302884 6.010303 6.543748 6.843869 9.196840 0.000000 3.791404 3.429994 6.671679 2.194381 1.113365 2.922974 2.151214 2.164043 3.556623 2.724889 3.114467 2.887296 2.715331 2.945433 2.801776 3.287766 3.169082 4.183437 4.481316 5.259872 5.382452 7.757910 3.087189 0.000000 3.464528 3.095937 9.723594 2.169218 3.521065 1.112569 3.967729 4.710458 2.175403 2.721031 3.460209 2.121759 6.021345 5.461582 3.296118 2.791972 6.302565 6.342548 7.689853 7.729550 8.325215 10.576947 2.465420 3.902028 0.000000 2.887147 5.687008 7.053425 2.744646 2.195921 4.256645 3.491100 1.106284 5.007895 2.698244 4.585104 4.787077 2.181094 3.967999 3.532354 4.759247 3.494230 5.387556 4.673646 6.230403 5.928470 8.358761 2.925782 2.539988 4.867991 0.000000 3.762392 5.921145 6.292696 2.810000 2.177466 4.185474 2.754893 1.107854 4.414176 3.541444 3.736034 5.133952 2.182406 3.107155 4.683124 5.577722 2.874586 4.406306 4.050971 5.264902 5.113875 7.484480 2.494801 3.079219 4.827878 1.779760 0.000000 5.046511 3.864459 8.634385 3.016885 3.721538 2.179372 3.247351 4.851413 1.109980 4.334601 2.156099 3.468449 5.936440 4.551772 5.156365 4.723589 5.703899 5.041960 6.939755 6.414790 7.255622 9.269610 2.836407 4.431447 2.349369 5.457999 4.640741 0.000000 5.684255 2.475517 8.569322 3.478804 3.879843 2.164409 3.296046 5.323604 1.108683 4.672418 2.142164 2.635105 6.171661 4.540913 4.975582 4.129854 5.803899 4.855866 6.994393 6.237050 7.192949 9.117254 3.839919 4.173638 2.658018 5.948113 5.452214 1.775779 0.000000 6.353205 4.170045 6.387563 3.937318 3.522721 3.531279 2.134191 4.560342 2.208155 5.435004 1.097477 4.282076 4.989940 2.736166 6.032760 5.703862 4.144678 2.663665 5.095099 3.997191 5.051687 6.849407 4.022331 4.073471 4.344423 5.522850 4.483997 2.586659 2.488327 0.000000 5.109475 5.897038 5.221525 4.229952 2.848620 5.353245 3.496402 2.169926 5.760306 4.511946 4.847159 5.453353 1.110747 3.146382 4.717402 5.633182 2.156553 4.356848 2.956416 4.819072 4.245234 6.565195 4.709424 2.571923 6.280697 2.458417 3.087874 6.483823 6.470365 5.544306 0.000000 5.423552 7.113640 4.904870 4.731485 3.502148 6.051024 3.957822 2.185065 6.288014 5.139213 5.275444 6.545095 1.105988 3.412606 5.782675 6.819186 2.165410 4.564845 2.677100 4.846099 4.064782 6.315139 4.806175 3.757748 6.878411 2.551228 2.489250 6.764151 7.163514 5.861715 1.772069 0.000000 3.071876 3.792234 8.694569 2.927097 2.957922 3.531302 4.285812 3.587954 4.806342 2.151423 4.964513 2.962937 4.334088 5.194139 1.108617 2.183302 5.225741 6.425014 6.460055 7.472131 7.487817 9.848406 3.909334 2.253455 4.070742 3.189195 4.504215 5.607741 5.293778 6.008083 3.870105 5.141880 0.000000 2.555019 4.558410 10.349064 3.515470 4.203103 3.973989 5.580951 4.733133 5.480646 2.155821 6.029913 3.522072 5.762268 6.682414 1.102821 2.209101 6.767993 7.937012 8.054399 9.066103 9.118455 11.518556 4.284387 3.811855 4.026894 4.101191 5.429740 6.071096 5.959802 7.111857 5.424604 6.437863 1.782830 0.000000 3.726596 3.034393 10.842855 3.517004 4.541496 2.910893 5.437693 5.671795 4.306186 2.937228 5.323837 2.139895 6.793715 6.788629 2.182453 1.109930 7.361700 7.779361 8.717717 9.078748 9.501441 11.797919 4.312587 4.267581 2.666964 5.459538 6.214450 4.871665 4.418034 6.281758 6.615507 7.681516 3.079169 2.449127 0.000000 4.537541 2.559804 10.105739 3.977651 4.407364 3.517479 5.256155 5.572968 4.733868 3.512078 5.372195 2.158388 6.347135 6.374330 2.209711 1.102887 6.846482 7.304933 8.086679 8.484061 8.837621 11.047551 5.012901 3.726506 3.805218 5.422478 6.362803 5.592074 4.724204 6.288340 5.921317 7.303099 2.452234 2.645194 1.783408 0.000000 7.586639 5.275887 4.641223 5.244639 4.255678 5.147016 2.762592 4.960491 4.075126 6.638734 2.679713 5.582371 4.747085 2.180986 7.076087 6.894108 3.437268 1.094732 3.889229 2.147834 3.414788 4.937264 5.439836 4.564698 6.114338 6.028612 5.014097 4.590199 4.250409 2.022671 5.224828 5.531886 6.743566 8.169325 7.675657 7.277384 0.000000 7.672434 7.990498 2.556682 6.452891 4.970034 7.444341 4.726658 4.180209 7.284283 7.151897 5.937656 7.785500 2.725739 3.460848 7.591160 8.331272 2.179659 3.890570 1.095595 3.427354 2.158839 4.017817 6.615191 5.051803 8.430641 4.847833 4.434789 7.843754 7.954710 6.139589 3.017362 2.486494 6.813246 8.378543 9.308277 8.639229 4.984454 0.000000 9.417194 7.467228 2.799836 7.273224 6.011986 7.445885 4.712120 6.241800 6.490406 8.552844 5.029783 7.799279 5.458317 3.462530 8.958567 8.972815 3.935716 2.167120 3.446348 1.093973 2.196573 2.599907 7.426562 6.211404 8.452660 7.301222 6.284558 6.965849 6.700442 4.432042 5.886118 5.923554 8.418554 10.010576 9.858714 9.249457 2.456461 4.342351 0.000000 10.981356 9.735285 2.133793 9.076592 7.743361 9.499230 6.615849 7.556163 8.610894 10.275557 7.114591 9.953233 6.524208 5.209168 10.788529 11.021848 5.133786 4.217320 4.085622 2.873173 2.770549 1.107543 9.095201 7.999428 10.486256 8.549162 7.469872 8.978067 8.950661 6.569307 7.005593 6.604214 10.173407 11.781455 11.933015 11.324185 4.727681 4.512278 2.395157 0.000000 11.076712 9.262493 2.134047 9.133921 7.705692 9.459792 6.646105 7.686273 8.678616 10.239486 7.206899 9.632230 6.529098 5.236341 10.497002 10.638340 5.150701 4.237578 4.097711 2.887786 2.783457 1.107551 9.368629 7.709988 10.519749 8.632639 7.856708 9.243373 8.884202 6.735557 6.734581 6.765378 9.773117 11.482152 11.621150 10.767898 4.734534 4.518804 2.392044 1.809379 0.000000 11.738565 10.634876 2.048390 10.009726 8.555223 10.554781 7.632529 8.218942 9.844489 11.047242 8.336350 10.853833 6.948403 6.149023 11.426155 11.769841 5.730513 5.365303 4.431939 3.966332 3.328914 1.099903 10.128066 8.646158 11.591631 9.098538 8.280994 10.325760 10.197831 7.933210 7.229531 6.894953 10.675014 12.355239 12.756424 11.964525 6.033724 4.485748 3.693890 1.804859 1.804343 0.000000 C19H20O3 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 0 276.20149999999984 AuxInfo=1/0/N:22,13,20,8,18,11,9,16,15,19,17,21,14,7,5,6,12,10,4,2,1,3/CRV:3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.1,21.1/rA:42O1O1OCCCC3CCC3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s1s4;s7s9;s2s6;s8;s7;s10;s12s15;s13s14;s14;s17;s18;s3s19s20;s3;s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s15;s15;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6338783 0.1480973 0.1324040 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= 14878 NPrTT= 75988 LenC2= 12929 LenP2D= 41525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.71D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -960.039984501221 -960.016151076343 0.023833424878 -960.290089768895 -0.273938692552 -960.350858029190 -0.060768260295 -960.418984185369 -0.068126156179 -960.422332837099 -0.003348651730 -960.422818583812 -0.000485746712 -960.422870308370 -0.000051724559 -960.422878867990 -0.000008559619 -960.423119921197 -0.000241053207 -960.423125670203 -0.000005749007 -960.423121995739 0.000003674465 -960.423126725127 -0.000004729388 -960.423126859046 -0.000000133919 -960.423126861649 -0.000000002603 -960.423126861904 -0.000000000255 -960.423126861985 -0.000000000081 -960.423126861965 0.000000000020 -960.423126862 18 9.556459559082e+02 -5.756475872089e+03 2.080893514457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.22D+02 1.62D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.44D+02 1.94D+00. 126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.68D-01 6.50D-02. 126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 3.24D-04 1.78D-03. 82 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.63D-08 1.12D-05. 7 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 4.66D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.73D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 596 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.000 0.633 204.558 14.036 9.391 141.380 467.478 16.551 426.572 54.255 21.314 262.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6452.300S 2018-04-15T08:23:15.000+02:00 -18.79200 -18.76771 -18.76623 -9.99923 -9.99799 -9.96181 -9.95122 -9.92899 -9.92483 -9.92435 -9.92322 -9.92154 -9.91346 -9.91085 -9.90881 -9.90557 -9.90471 -9.90424 -9.90172 -9.89979 -9.89766 -9.89618 -0.96714 -0.96340 -0.96049 -0.79758 -0.77764 -0.74414 -0.72861 -0.70529 -0.69168 -0.67407 -0.65607 -0.63985 -0.62489 -0.58608 -0.57694 -0.55893 -0.54297 -0.51930 -0.50645 -0.48278 -0.46897 -0.45163 -0.44855 -0.43879 -0.42985 -0.42820 -0.41833 -0.41271 -0.40758 -0.39815 -0.39548 -0.38477 -0.37829 -0.37553 -0.36949 -0.36465 -0.35858 -0.35359 -0.34937 -0.34256 -0.33805 -0.33169 -0.32727 -0.32405 -0.31613 -0.31168 -0.30865 -0.30208 -0.28472 -0.27875 -0.27411 -0.27076 -0.22731 -0.21738 -0.20865 -0.20516 -0.17599 -0.08652 -0.06958 -0.05236 -0.03376 0.01877 0.04378 0.06626 0.07127 0.08763 0.09068 0.09344 0.09819 0.10274 0.10853 0.11446 0.11753 0.12560 0.13041 0.14008 0.14114 0.14627 0.14930 0.15235 0.15714 0.15952 0.16497 0.16779 0.17202 0.17519 0.17886 0.18135 0.18928 0.19236 0.19602 0.19919 0.20308 0.21349 0.22265 0.22796 0.23042 0.23318 0.23437 0.24369 0.25548 0.26932 0.27177 0.28141 0.28288 0.28494 0.29183 0.29533 0.30187 0.30730 0.31048 0.32058 0.32814 0.33206 0.33348 0.33804 0.35033 0.35601 0.35811 0.36357 0.37268 0.37630 0.38358 0.38690 0.39333 0.40398 0.40676 0.41157 0.41785 0.42134 0.43133 0.43429 0.44101 0.44863 0.45009 0.45979 0.46819 0.47424 0.47977 0.48751 0.49313 0.50832 0.51257 0.52039 0.52873 0.53173 0.54188 0.55055 0.56496 0.57303 0.58149 0.59620 0.60651 0.61076 0.62716 0.63847 0.65355 0.66985 0.70686 0.71457 0.71765 0.73064 0.73547 0.74575 0.77781 0.78230 0.80099 0.80965 0.81852 0.84337 0.86592 0.86777 0.87259 0.87643 0.88485 0.90148 0.91711 0.93186 0.94459 0.95866 0.98556 0.98907 0.99798 1.01137 1.02026 1.02463 1.03899 1.04438 1.05855 1.08149 1.08598 1.10026 1.10907 1.11975 1.13655 1.15650 1.17415 1.17537 1.20763 1.21066 1.21825 1.22442 1.24086 1.27612 1.28262 1.29138 1.32891 1.39046 1.42572 1.46210 1.49293 1.50243 1.56438 1.68273 1.70528 1.78504 22.30906 22.42531 22.50243 22.51208 22.52200 22.57764 22.58081 22.59845 22.61217 22.63084 22.64770 22.66724 22.68285 22.69794 22.72355 22.72893 22.74321 22.78237 22.81172 41.53320 41.54364 41.55808 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.177292 -0.183464 -0.263991 -0.250643 -0.238499 -0.213215 0.350259 -0.474978 -0.486279 0.113282 -0.392357 0.140837 -0.586297 0.119071 -0.521966 -0.513984 0.361712 -0.367175 -0.558502 -0.398027 0.319113 -0.535633 0.284687 0.241458 0.248359 0.236343 0.224467 0.220831 0.246791 0.204001 0.220739 0.233064 0.242712 0.256031 0.238649 0.257415 0.220827 0.255212 0.240100 0.220914 0.220872 0.244557 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 O C C C C C C C C C C C C C C C C C C C -0.177292 -0.183464 -0.263991 0.034044 0.002959 0.035144 0.350259 -0.014167 -0.018657 0.113282 -0.188356 0.140837 -0.132494 0.119071 -0.023223 -0.017921 0.361712 -0.146348 -0.303291 -0.157927 0.319113 0.150710 0.00000 4.66553853e-01 -4.85359905e-01 2.55397692e-02 2.93999820e+02 6.33313911e-01 2.04558210e+02 1.40363264e+01 9.39131395e+00 1.41379703e+02 -10.1333 -4.9990 0.0003 0.0006 0.0008 4.8235 14.4818 45.2764 61.8797 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3736 45.2512 61.8700 68.9954 83.2855 104.7792 131.6326 151.0266 164.6285 190.5440 221.5085 230.7568 250.5149 267.8381 283.6097 295.4443 323.9658 354.1789 378.0548 400.6329 413.4834 437.2683 448.3502 470.7891 501.4054 515.1095 540.4030 556.8920 559.6442 581.6166 610.1231 638.8653 675.8945 708.2833 714.3829 735.2535 737.6007 772.1573 797.1631 806.5129 825.9407 854.8670 868.0405 874.2995 895.0699 916.5535 937.9244 940.4853 961.9443 971.9122 991.7481 1006.5316 1017.8415 1029.7017 1057.3587 1075.1780 1088.8264 1101.8444 1111.7251 1124.8279 1138.3436 1144.0385 1146.3820 1156.4302 1179.3813 1185.7042 1212.9627 1214.2805 1229.5253 1235.2143 1240.9584 1256.1111 1261.2818 1268.0420 1277.2306 1280.4235 1290.4940 1328.2035 1329.7755 1330.3804 1335.0557 1348.9856 1351.2242 1366.8890 1380.4319 1432.6841 1438.2511 1441.3415 1451.0919 1454.8457 1456.0313 1466.7427 1468.1749 1474.4894 1492.5088 1569.9042 1621.7746 1627.1747 1634.0755 1660.6954 2926.1919 2944.7348 2955.9861 2959.2467 2964.4537 2978.5716 2985.6150 2986.5238 3008.5406 3017.9770 3030.4990 3046.7352 3047.3818 3076.5090 3080.5201 3111.1640 3124.1077 3138.7349 3141.9884 3164.0801 4.2706 5.7710 5.0102 7.6411 3.7674 4.1964 3.5751 3.0429 3.1402 3.1732 2.7254 1.3101 2.7719 3.3812 2.4549 4.0725 5.4099 3.6709 3.8092 3.4569 4.0833 3.3855 3.6936 4.6549 3.2976 4.9473 4.0346 4.1169 3.7102 4.2031 3.7669 2.8036 4.2152 5.6179 2.6628 2.9124 4.1840 2.2773 3.1009 1.5102 1.6410 2.1559 2.3472 3.1768 1.6343 2.5247 1.4932 2.3104 2.2484 2.4090 2.6956 3.4416 2.3397 2.6833 2.3164 2.3002 2.2849 1.7971 1.2602 1.7284 1.6828 2.2785 1.4559 1.4671 1.4816 1.5784 1.3423 1.3289 1.5923 1.7014 1.4944 1.8571 1.6833 2.1926 1.3378 1.4939 1.3294 1.5489 1.4245 1.4661 1.6813 1.6691 1.5266 1.9627 4.1465 2.2251 1.4429 1.1455 1.0759 1.0907 1.1234 1.0508 1.0943 1.0830 2.5177 6.9659 6.5277 9.6872 9.9700 7.3407 1.0807 1.0772 1.0665 1.0330 1.0664 1.0670 1.0616 1.0629 1.0962 1.0852 1.0929 1.1039 1.1032 1.0939 1.0987 1.0899 1.0993 1.0868 1.0912 1.0951 0.0005 0.0070 0.0113 0.0214 0.0154 0.0271 0.0365 0.0409 0.0501 0.0679 0.0788 0.0411 0.1025 0.1429 0.1163 0.2094 0.3345 0.2713 0.3208 0.3269 0.4113 0.3814 0.4375 0.6079 0.4885 0.7734 0.6942 0.7522 0.6846 0.8377 0.8262 0.6742 1.1346 1.6605 0.8007 0.9276 1.3412 0.8000 1.1610 0.5788 0.6595 0.9283 1.0420 1.4307 0.7714 1.2496 0.7739 1.2041 1.2258 1.3407 1.5621 2.0543 1.4281 1.6763 1.5258 1.5667 1.5960 1.2855 0.9177 1.2884 1.2848 1.7571 1.1273 1.1559 1.2142 1.3074 1.1636 1.1544 1.4182 1.5295 1.3559 1.7264 1.5777 2.0772 1.2858 1.4430 1.3044 1.6099 1.4841 1.5289 1.7656 1.7896 1.6423 2.1606 4.6555 2.6910 1.7586 1.4021 1.3348 1.3601 1.4032 1.3319 1.3898 1.3872 3.3044 10.1152 10.1155 15.1118 15.6852 11.9280 5.4521 5.5035 5.4907 5.3297 5.5215 5.5774 5.5753 5.5855 5.8459 5.8238 5.9135 6.0372 6.0362 6.1004 6.1428 6.2157 6.3217 6.3083 6.3467 6.4597 0.1305 0.1491 0.5247 10.5627 5.0663 3.6237 0.9135 0.6728 1.2245 0.9890 1.4910 0.2099 1.8341 5.9832 1.7120 4.1460 4.7630 0.8223 0.0871 2.0500 11.3594 3.7724 2.4230 6.2963 1.3831 1.4096 6.5475 5.6601 0.5128 9.5989 5.0815 1.8030 1.8767 4.8494 5.6838 1.4302 2.2566 5.0087 23.8331 33.6211 3.6502 5.8996 5.8609 4.2204 25.3912 9.3480 1.3014 0.1644 8.7679 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