Gaussian 09 GINC-KIMIK2102 CBGUSER 000003209 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,20,21,19,15,18,17,13,16,14,10,12,9,7,8,6,4,3,5,11,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:52OO1CCCC3CC3C3CC3C3CC3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s6s7;s7;;s1s2s5;s9s10;;s10;;s13s14;s13;s15s17;s15;;s19s20;s20;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2463.inp" -scrdir="/scratch/" chk=000003209.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003209 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 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 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 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 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 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 R50 R51 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 10 10 10 10 12 13 13 13 13 14 14 15 15 15 15 16 17 17 18 19 19 20 20 20 20 21 22 22 22 11 52 11 4 5 23 24 6 25 26 11 27 28 8 29 8 9 30 31 32 12 33 12 14 34 35 36 16 17 37 38 16 39 18 19 40 41 42 18 43 44 21 45 21 22 46 47 48 49 50 51 1.3551 0.9809 1.2228 1.5338 1.5283 1.0982 1.0978 1.5006 1.0968 1.0967 1.505 1.0955 1.0955 1.3411 1.0871 1.5005 1.5008 1.0961 1.0971 1.0879 1.3416 1.0875 1.5009 1.5002 1.0966 1.0968 1.0878 1.5004 1.501 1.0966 1.0963 1.3416 1.0879 1.5013 1.5009 1.0965 1.0964 1.0878 1.3424 1.0897 1.089 1.3413 1.0879 1.4994 1.5204 1.0958 1.0965 1.087 1.0953 1.0953 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 11 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 11 11 27 4 4 8 8 8 8 9 9 30 6 6 7 7 7 12 12 12 12 14 14 34 1 1 2 9 9 10 16 16 16 17 17 37 10 10 16 18 18 18 19 19 40 13 13 14 13 13 18 15 15 17 15 15 21 21 21 21 22 22 46 19 19 20 20 20 20 49 49 50 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 52 5 23 24 23 24 24 6 25 26 25 26 26 11 27 28 27 28 28 8 29 29 9 30 31 30 31 31 7 32 32 12 33 33 14 34 35 34 35 35 2 5 5 10 36 36 17 37 38 37 38 38 16 39 39 19 40 41 40 41 41 14 42 42 18 43 43 17 44 44 21 45 45 22 46 47 46 47 47 20 48 48 49 50 51 50 51 51 111.9958 114.6546 109.3418 108.1945 109.2606 109.0821 105.9447 112.8797 109.1702 108.6796 110.9939 108.2116 106.6876 113.0259 110.1433 109.2851 107.4648 108.0668 108.7456 123.5634 116.9314 119.5024 111.0002 109.2945 111.0849 108.9766 110.0916 106.2565 123.9109 119.2078 116.88 123.9402 116.6142 119.4092 111.2543 108.3605 111.0269 108.39 110.9775 106.6507 124.0609 111.284 124.6521 123.4558 119.1931 117.347 111.4377 111.1443 108.4216 110.438 108.3871 106.8418 123.8535 116.9954 119.1504 111.4079 110.2271 108.6297 108.3796 111.283 106.8134 123.5115 117.2387 119.2477 127.3857 115.4213 117.1878 127.4897 115.208 117.3001 123.7289 117.1701 119.0982 111.4383 109.0619 110.3527 110.0573 109.2839 106.5263 123.8311 119.5269 116.6419 111.1949 111.3343 110.1416 108.1551 107.9731 107.9135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 25 25 26 26 3 3 27 27 28 28 4 4 29 29 9 9 30 30 31 31 8 8 30 30 31 31 7 7 33 33 14 14 34 34 35 35 12 12 34 34 35 35 17 17 37 37 38 38 16 16 37 37 38 38 10 10 39 39 19 19 40 40 41 41 18 18 40 40 41 41 13 13 43 43 15 15 45 45 22 22 46 46 47 47 21 21 21 46 46 46 47 47 47 1 1 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 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 2 5 6 25 26 6 25 26 6 25 26 11 27 28 11 27 28 11 27 28 8 29 8 29 8 29 1 2 1 2 1 2 7 32 7 32 6 32 6 32 6 32 12 33 12 33 12 33 10 36 10 36 9 36 9 36 9 36 16 39 16 39 16 39 14 42 14 42 14 42 18 43 18 43 18 43 13 42 13 42 17 44 17 44 17 44 21 45 21 45 21 45 15 44 15 44 20 48 20 48 19 48 19 48 19 48 49 50 51 49 50 51 49 50 51 0.0127 -179.3798 -61.9727 61.9726 177.9777 61.1049 -174.9498 -58.9447 176.0553 -59.9993 56.0058 -177.6129 62.1724 -57.2339 59.2659 -60.9488 179.6449 -56.1251 -176.3398 64.2538 123.7507 -55.6336 0.815 -178.5692 -115.9314 64.6843 177.4451 -1.9431 -60.8206 119.7912 56.3733 -123.0149 -178.2411 1.3227 1.1282 -179.3081 120.3083 -59.2648 -119.4644 60.9625 -2.537 177.89 -90.3246 87.4612 149.2595 -32.9548 33.0923 -149.1219 178.6964 -2.0584 0.9689 -179.7859 -123.5347 57.2071 117.4031 -61.8551 0.5938 -178.6644 123.6981 -56.6142 -117.2574 62.4303 -0.4584 179.2293 125.1873 -55.3352 1.5392 -178.9833 -115.6057 63.8718 -124.7058 56.1486 -0.6579 -179.8035 116.0666 -63.079 -179.469 1.0634 0.8496 -178.618 -115.5113 65.0419 4.8464 -174.6004 121.5597 -57.8871 -125.1742 55.4486 113.3868 -65.9904 -3.7775 176.8453 179.9952 -0.568 -0.8723 178.5644 179.2358 -0.6801 -1.3984 178.6858 89.9981 -90.0838 -148.2994 31.6187 -31.6085 148.3096 59.3412 -61.3384 178.9938 -61.7822 177.5382 57.8704 -178.4338 60.8866 -58.7812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 15979 LenP2D= 47895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.01D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00112 0.00234 0.00301 0.00378 0.00488 0.00588 0.00757 0.00759 0.00764 0.00807 0.00839 0.01283 0.01616 0.01628 0.01630 0.01631 0.01640 0.01650 0.01732 0.01763 0.02077 0.02161 0.02326 0.02660 0.03045 0.03230 0.03686 0.03832 0.04042 0.04208 0.04303 0.04531 0.04609 0.04800 0.05076 0.05102 0.05304 0.05490 0.05545 0.05603 0.05650 0.05757 0.06424 0.06534 0.06603 0.06870 0.07985 0.08328 0.08564 0.09382 0.09420 0.09636 0.09753 0.09859 0.09905 0.10042 0.12199 0.12870 0.12978 0.13180 0.13295 0.13345 0.13559 0.14912 0.15731 0.15943 0.15974 0.15984 0.15987 0.15998 0.15998 0.16001 0.16004 0.16021 0.16035 0.16052 0.16153 0.16589 0.20835 0.21143 0.21738 0.21779 0.21924 0.21953 0.21991 0.21993 0.22038 0.22078 0.22190 0.22316 0.22591 0.22780 0.23659 0.24507 0.25190 0.29143 0.29723 0.30398 0.30738 0.31772 0.32074 0.32144 0.32237 0.32317 0.32341 0.32481 0.32543 0.32602 0.33498 0.33896 0.33930 0.33984 0.34014 0.34033 0.34042 0.34055 0.34063 0.34072 0.34097 0.34115 0.34136 0.34149 0.34169 0.34207 0.34264 0.34303 0.34426 0.34705 0.34864 0.34950 0.35026 0.35060 0.35074 0.35084 0.35120 0.35146 0.35380 0.35964 0.37589 0.48281 0.51163 0.56429 0.56781 0.56907 0.57153 0.62747 0.68419 0.90461 1.92281 RFO step: Lambda=-1.12127907D-08. 1 2 3 0.00206993 0.00000354 0.00000000 0.00000203 0.00000000 0.00000000 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 R50 R51 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 A87 A88 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 2.66763 1.88267 2.36376 2.93705 2.91246 2.09149 2.09114 2.86492 2.09405 2.09691 2.85795 2.09506 2.09341 2.56700 2.08417 2.87744 2.87886 2.09780 2.09049 2.08198 2.56498 2.08173 2.87744 2.87889 2.09805 2.09043 2.08242 2.87714 2.87776 2.08994 2.09966 2.56597 2.08149 2.87710 2.87632 2.09609 2.09490 2.08212 2.56764 2.08366 2.07981 2.56932 2.08182 2.86462 2.92973 2.09990 2.09303 2.08405 2.09017 2.08774 2.08930 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-0.00010 -0.00002 -0.00019 -0.00012 -0.00013 -0.00005 0.00030 0.00019 0.00021 0.00010 -0.00006 0.00005 -0.00013 -0.00003 0.00063 0.00052 0.00063 0.00052 0.00062 0.00051 0.00006 0.00005 0.00005 0.00008 0.00006 0.00006 0.00008 0.00006 0.00007 2.66756 1.88267 2.36378 2.93706 2.91252 2.09147 2.09116 2.86492 2.09405 2.09690 2.85795 2.09513 2.09333 2.56699 2.08418 2.87744 2.87888 2.09779 2.09049 2.08197 2.56497 2.08172 2.87743 2.87890 2.09804 2.09042 2.08243 2.87713 2.87775 2.08994 2.09965 2.56596 2.08149 2.87704 2.87630 2.09611 2.09491 2.08212 2.56763 2.08367 2.07982 2.56930 2.08183 2.86459 2.92972 2.09990 2.09303 2.08406 2.09016 2.08774 2.08930 1.89583 1.96197 1.91276 1.91297 1.90779 1.91302 1.85209 1.96315 1.91954 1.88346 1.91635 1.91453 1.86390 1.96801 1.92868 1.94745 1.88691 1.89028 1.83678 2.18940 2.01977 2.07377 1.93164 1.91440 1.91287 1.90938 1.92426 1.87028 2.18098 2.07740 2.02409 2.17668 2.02954 2.07512 1.93198 1.90907 1.92329 1.91496 1.91293 1.87060 2.11096 1.94485 2.22736 2.17863 2.07462 2.02830 1.94838 1.91202 1.90969 1.91911 1.90229 1.87064 2.17901 2.02588 2.07740 1.95431 1.90186 1.92186 1.91210 1.90166 1.87014 2.17689 2.02703 2.07876 2.17617 2.02782 2.07883 2.17174 2.02594 2.08493 2.18642 2.01561 2.08107 1.96478 1.91211 1.91339 1.89301 1.91496 1.86269 2.18662 2.07287 2.02360 1.93669 1.93346 1.93848 1.88069 1.88240 1.89003 -0.00271 3.13220 -1.10738 1.03447 3.06158 1.01784 -3.12349 -1.09638 3.04376 -1.09757 0.92954 3.01260 0.89867 -1.13858 0.88456 -1.22937 3.01656 -1.13857 3.03069 0.99343 2.15059 -0.96668 0.00694 -3.11032 -2.03625 1.12967 3.04877 -0.10006 -1.09687 2.03748 0.88491 -2.26392 -3.08479 0.01457 0.03179 3.13115 2.14785 -0.95267 -2.02694 1.15574 0.02187 -3.07864 -1.78079 1.29441 2.39102 -0.81697 0.33849 -2.86950 3.03668 -0.04103 -0.03691 -3.11462 -1.81108 1.26816 2.36001 -0.84393 0.30785 -2.89610 2.13193 -0.96357 -2.04266 1.14502 0.00690 -3.08860 2.17909 -0.92769 0.04911 -3.05767 -1.99690 1.17951 -1.88149 1.23044 0.24440 -2.92685 2.29019 -0.88107 -3.07520 0.03063 0.01905 3.12487 -1.97441 1.13038 0.14365 -3.03474 2.19015 -0.98825 -2.07258 1.05514 2.09846 -1.05701 0.05764 -3.09782 3.10101 -0.00262 -0.01012 -3.11374 -3.13685 -0.01055 0.01909 -3.13779 2.12126 -1.00543 -2.05408 1.10241 -0.01549 3.14100 1.01743 -1.07082 3.11116 -1.10133 3.09360 0.99240 -3.12989 1.06504 -1.03616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.016460 0.002070 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.038393e-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 R50 R51 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 10 10 10 10 12 13 13 13 13 14 14 15 15 15 15 16 17 17 18 19 19 20 20 20 20 21 22 22 22 11 52 11 4 5 23 24 6 25 26 11 27 28 8 29 8 9 30 31 32 12 33 12 14 34 35 36 16 17 37 38 16 39 18 19 40 41 42 18 43 44 21 45 21 22 46 47 48 49 50 51 1.4116 0.9963 1.2508 1.5542 1.5412 1.1068 1.1066 1.516 1.1081 1.1096 1.5124 1.1087 1.1078 1.3584 1.1029 1.5227 1.5234 1.1101 1.1062 1.1017 1.3573 1.1016 1.5227 1.5234 1.1102 1.1062 1.102 1.5225 1.5228 1.1059 1.1111 1.3579 1.1015 1.5225 1.5221 1.1092 1.1086 1.1018 1.3587 1.1026 1.1006 1.3596 1.1016 1.5159 1.5503 1.1112 1.1076 1.1028 1.1061 1.1048 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 11 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 11 11 27 4 4 8 8 8 8 9 9 30 6 6 7 7 7 12 12 12 12 14 14 34 1 1 2 9 9 10 16 16 16 17 17 37 10 10 16 18 18 18 19 19 40 13 13 14 13 13 18 15 15 17 15 15 21 21 21 21 22 22 46 19 19 20 20 20 20 49 49 50 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 52 5 23 24 23 24 24 6 25 26 25 26 26 11 27 28 27 28 28 8 29 29 9 30 31 30 31 31 7 32 32 12 33 33 14 34 35 34 35 35 2 5 5 10 36 36 17 37 38 37 38 38 16 39 39 19 40 41 40 41 41 14 42 42 18 43 43 17 44 44 21 45 45 22 46 47 46 47 47 20 48 48 49 50 51 50 51 51 108.6227 112.4158 109.5914 109.6035 109.3119 109.6063 106.1149 112.4872 109.979 107.9102 109.7962 109.6957 106.7948 112.757 110.522 111.5727 108.1247 108.2909 105.2344 125.4387 115.7279 118.8193 110.6735 109.6867 109.6029 109.3972 110.2531 107.1585 124.966 119.0234 115.9699 124.7221 116.2804 118.8915 110.7015 109.3804 110.193 109.7203 109.6019 107.1745 120.9492 111.4289 127.6207 124.8201 118.8692 116.217 111.6353 109.5493 109.4168 109.9578 108.9948 107.1788 124.8477 116.0752 119.0257 111.9698 108.9665 110.1181 109.5553 108.9567 107.1546 124.7278 116.1392 119.1036 124.6836 116.1876 119.1073 124.429 116.0809 119.4568 125.2707 115.4869 119.2377 112.5728 109.5571 109.6284 108.4611 109.7197 106.7247 125.2837 118.766 115.9449 110.9642 110.778 111.0672 107.7551 107.854 108.2914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 52 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 25 25 26 26 3 3 27 27 28 28 4 4 29 29 9 9 30 30 31 31 8 8 30 30 31 31 7 7 33 33 14 14 34 34 35 35 12 12 34 34 35 35 17 17 37 37 38 38 16 16 37 37 38 38 10 10 39 39 19 19 40 40 41 41 18 18 40 40 41 41 13 13 43 43 15 15 45 45 22 22 46 46 47 47 21 21 21 46 46 46 47 47 1 1 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 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 2 5 6 25 26 6 25 26 6 25 26 11 27 28 11 27 28 11 27 28 8 29 8 29 8 29 1 2 1 2 1 2 7 32 7 32 6 32 6 32 6 32 12 33 12 33 12 33 10 36 10 36 9 36 9 36 9 36 16 39 16 39 16 39 14 42 14 42 14 42 18 43 18 43 18 43 13 42 13 42 17 44 17 44 17 44 21 45 21 45 21 45 15 44 15 44 20 48 20 48 19 48 19 48 19 48 49 50 51 49 50 51 49 50 -0.1487 179.482 -63.4363 59.2822 175.4245 58.3353 -178.9462 -62.8039 174.4078 -62.8737 53.2686 172.6977 51.5513 -65.1736 50.7672 -70.3792 172.8959 -65.1479 173.7057 56.9807 123.2297 -55.3844 0.4085 -178.2056 -116.658 64.7278 174.8828 -5.5171 -62.6161 116.984 50.9243 -129.4756 -176.751 0.8318 1.824 179.4068 123.0675 -54.5815 -116.1342 66.2167 1.2549 -176.3941 -102.1047 74.0966 136.9253 -46.8734 19.3251 -164.4735 173.993 -2.3478 -2.1166 -178.4575 -103.7543 72.674 135.2269 -48.3448 17.6527 -165.9191 122.1866 -55.1704 -116.9961 65.6469 0.4315 -176.9254 124.8615 -53.1416 2.8222 -175.181 -114.4028 67.594 -107.7525 70.5427 14.0513 -167.6535 131.2658 -50.439 -176.2029 1.7455 1.082 179.0303 -113.0693 64.8158 8.2824 -173.8325 125.543 -56.5718 -118.7445 60.4563 120.2438 -60.5554 3.31 -177.4892 177.6572 -0.1613 -0.5918 -178.4103 -179.7251 -0.6072 1.1017 -179.7805 121.5031 -57.637 -117.7263 63.1337 -0.9232 179.9368 58.291 -61.3562 178.2537 -63.1059 177.2468 56.8568 -179.3342 61.0186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,20,21,19,15,18,17,13,16,14,10,12,9,7,8,6,4,3,5,11,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:52OO1CCCC3CC3C3CC3C3CC3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s6s7;s7;;s1s2s5;s9s10;;s10;;s13s14;s13;s15s17;s15;;s19s20;s20;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2382605 0.1708354 0.1209815 -9.89195 -9.89178 -9.89130 -9.89098 -9.89036 -9.89033 -9.89013 -9.89004 -9.88952 -9.88888 -9.88830 -9.88740 -9.88730 -9.88639 -9.88536 -9.88491 -9.87507 -1.03154 -0.94544 -0.74880 -0.74243 -0.73637 -0.72617 -0.71255 -0.69675 -0.68032 -0.65923 -0.63860 -0.61694 -0.59335 -0.57304 -0.55781 -0.53843 -0.51683 -0.49934 -0.49407 -0.48911 -0.48685 -0.48208 -0.44334 -0.43652 -0.41451 -0.41345 -0.41067 -0.40801 -0.40556 -0.39830 -0.39604 -0.39005 -0.38191 -0.37698 -0.36207 -0.36033 -0.35804 -0.34933 -0.34690 -0.34060 -0.33391 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80719 -18.75674 -10.02834 -9.90091 -9.89267 -9.89195 -9.89178 -9.89130 -9.89098 -9.89036 -9.89033 -9.89013 -9.89004 -9.88952 -9.88888 -9.88830 -9.88740 -9.88730 -9.88639 -9.88536 -9.88491 -9.87507 -1.03154 -0.94544 -0.74880 -0.74243 -0.73637 -0.72617 -0.71255 -0.69675 -0.68032 -0.65923 -0.63860 -0.61694 -0.59335 -0.57304 -0.55781 -0.53843 -0.51683 -0.49934 -0.49407 -0.48911 -0.48685 -0.48208 -0.44334 -0.43652 -0.41451 -0.41345 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0.00036 0.00011 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00001 0.00000 0.00000 0.00004 0.00004 -0.00005 0.00004 0.00000 0.00008 0.00001 0.00005 0.09328 -0.08863 -0.00909 0.01260 -0.01692 -0.02062 0.02436 -0.03009 -0.04500 0.04613 0.05667 0.06407 -0.08168 0.12359 -0.08973 -0.02046 -0.09642 -0.00045 -0.00776 -0.00878 -0.01441 -0.00441 -0.05765 -0.00170 0.00424 0.01306 -0.05793 -0.02734 -0.02382 -0.02698 0.02711 0.02071 -0.00375 -0.00510 -0.05179 -0.00105 0.01856 -0.02378 0.00170 -0.03361 -0.03824 0.01330 0.02784 -0.01310 0.11542 0.02015 0.02076 -0.00464 -0.00081 0.01004 -0.00337 0.00119 -0.00136 0.00115 0.00074 0.00950 0.00524 0.00034 -0.00250 -0.00342 -0.00459 0.00281 -0.00329 0.00485 0.00459 0.00029 0.01270 0.16945 0.05239 -0.02262 -0.00855 -0.01970 -0.00234 0.01451 -0.02915 0.02640 0.04041 -0.02435 -0.01461 -0.01226 -0.04491 -0.04329 -0.01376 0.03230 -0.00372 -0.00281 -0.01285 -0.04326 -0.00666 -0.03064 -0.05383 -0.01668 0.01751 0.01513 0.03727 0.01126 -0.01066 -0.01680 -0.04944 0.00002 0.00466 -0.02549 -0.03952 -0.01667 -0.02012 -0.00173 -0.03926 -0.00780 -0.00245 0.00442 -0.00503 -0.03055 -0.01570 0.00710 0.02624 0.00827 -0.02170 -0.02041 -0.01312 -0.01301 -0.02676 0.01380 0.03332 -0.00633 -0.04523 -0.00781 -0.00774 -0.01479 -0.02620 0.00114 -0.02626 -0.01104 0.06150 0.03340 -0.04337 0.00714 0.03490 0.00636 0.02844 0.02614 -0.00342 -0.00139 -0.05674 -0.00068 0.00477 0.00143 0.01654 0.00416 -0.00336 0.01848 -0.06129 -0.00817 -0.00234 -0.03423 -0.06123 -0.02015 0.01433 -0.01559 -0.04989 -0.06257 -0.03195 0.00846 0.03330 0.01181 0.04413 0.07794 0.14652 -0.03240 0.03280 -0.05139 0.00274 -0.10356 0.02466 0.03769 -0.03108 0.00357 0.01760 -0.11771 -0.06966 -0.17808 0.18699 -0.02475 -0.37113 0.35643 -0.19261 -0.02619 0.08713 -0.46784 -0.24446 -0.12814 0.01533 0.10025 -0.20332 -0.17838 0.07461 -0.38245 0.07208 0.12246 0.13111 0.15055 -0.29200 -0.23152 -0.19764 0.14235 -0.10891 -0.51979 -0.31378 -0.26092 -0.02839 0.04349 0.20322 -0.30042 0.14007 0.06918 0.04496 -0.00762 -0.18544 0.03386 -0.06626 0.03568 0.16061 -0.07978 0.02876 -0.03722 -0.01345 -0.05964 -0.00557 0.00712 0.09628 0.01752 -0.06153 -0.10920 0.11841 -0.08917 -0.39044 -0.50637 -0.00740 -0.01093 -0.00845 -0.00244 -0.00222 -0.00004 0.00208 -0.00029 -0.00198 -0.00172 -0.00171 0.00237 0.00023 -0.00104 -0.00107 -0.00038 0.00139 0.00071 0.00206 -0.00258 -0.02633 0.01404 0.00027 -0.00008 -0.00073 0.00167 0.00004 0.00012 0.00002 0.00004 0.00016 0.00006 -0.00006 0.00003 0.00026 0.00002 0.00032 0.00029 0.00004 -0.00019 -0.00003 -0.00016 -0.00007 -0.00028 0.00841 0.00716 -0.00549 0.00768 -0.00724 -0.01005 0.01097 -0.01313 -0.01985 0.02051 0.02323 0.02875 -0.03601 0.05919 -0.04529 -0.01119 -0.05436 -0.00054 -0.00668 -0.00399 -0.00879 -0.00003 -0.04414 -0.00291 0.00071 0.00538 -0.02698 -0.01311 -0.01167 -0.01615 0.01632 0.01311 -0.00326 -0.00150 -0.03476 -0.00031 0.01327 -0.01469 -0.00059 -0.01894 -0.01703 0.00840 0.02368 -0.00715 0.09604 0.01638 0.01632 -0.00556 -0.00019 0.01650 -0.01020 0.00086 -0.00186 0.00388 -0.00079 0.03591 -0.00029 -0.00570 -0.00598 -0.01063 0.00178 0.01861 -0.00572 -0.00481 0.03113 0.02619 0.10389 1.30668 0.33796 -0.24896 -0.06104 -0.07210 -0.13503 0.04961 -0.19210 0.14948 0.21764 -0.08293 -0.15423 -0.08988 -0.22388 -0.22791 0.01394 0.27609 0.01517 -0.02708 -0.18285 -0.16729 0.07335 -0.18604 -0.15027 -0.28494 0.35470 0.10918 0.22903 0.03685 -0.13793 -0.19237 -0.28538 -0.20367 0.11054 -0.32262 -0.24142 -0.26457 -0.19292 0.20854 -0.06988 -0.13331 0.04429 -0.11464 0.04619 0.02647 0.00064 0.07998 -0.03013 0.06146 -0.05141 -0.03284 -0.05717 -0.00128 0.04870 0.07952 0.38312 0.05445 0.05722 0.07092 0.09174 0.00934 -0.16601 0.04279 -0.06220 -0.09417 0.23448 -0.02867 -0.11266 -0.28400 0.06354 -0.14344 -0.10432 0.05073 -0.17530 -0.16209 -0.14631 0.12471 0.02726 0.06511 0.30858 -0.05978 -0.06219 0.13626 -0.05764 -0.07665 0.19845 -0.19354 -0.00941 -0.24645 0.21105 -0.15344 -0.17338 -0.08229 0.20565 -0.31909 -0.12805 -0.11370 -0.05703 0.20378 0.21438 -0.16516 0.21457 -0.03916 -0.06803 0.00360 0.02259 -0.00670 -0.03631 0.01103 -0.14691 -0.22768 0.19677 -0.00530 -0.47714 -0.16719 0.15178 -0.82972 0.74506 0.19342 -0.59510 1.14006 0.75020 -0.02183 0.05323 -0.44766 0.22609 0.30203 -0.16747 0.73503 -0.33726 -0.24661 -0.13154 0.06540 0.22355 0.14909 0.18961 -0.13324 -0.03777 0.06063 0.01028 0.19196 0.22535 0.12370 0.27291 -0.28963 0.33726 0.11158 -0.25992 -0.13017 -0.28350 -0.26989 -0.12384 -0.05367 0.31263 -0.01487 0.01350 0.17357 -0.02699 -0.04186 -0.05032 -0.02596 -0.01608 -0.13202 0.16595 0.04126 -0.44654 -0.18234 0.19759 0.46685 -0.00185 -0.00104 0.01827 0.01080 0.01129 0.00683 -0.04710 0.02224 0.01884 -0.01231 0.03738 0.03820 0.01151 -0.00708 0.03912 0.00692 -0.00618 0.00723 -0.00264 0.00675 0.00420 -0.00316 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.5873 1.2428 0.8049 1.5929 -131.3591 -138.0248 -132.4452 -4.4620 -0.8988 -5.7453 2.5839 -4.0817 1.4978 -4.4620 -0.8988 -5.7453 -16.9441 15.1389 -13.6782 17.4209 14.1551 -12.3853 25.5665 35.0627 18.8406 29.6770 -6987.6497 -4783.6835 -1299.6728 -70.1937 106.1330 -24.8118 48.5887 87.2662 -48.7037 -2008.8138 -1377.8010 -1058.4326 -18.5475 -44.0046 -71.3040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:22,20,21,19,15,18,17,13,16,14,10,12,9,7,8,6,4,3,5,11,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:52OO1CCCC3CC3C3CC3C3CC3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s6s7;s7;;s1s2s5;s9s10;;s10;;s13s14;s13;s15s17;s15;;s19s20;s20;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2230049 0.1738162 0.1410914 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= 273 273 273 273 273 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 16171 LenP2D= 48512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.20D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 272 273 274 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.637879274666 -928.762072040550 -0.124192765884 -929.063065533725 -0.300993493175 -927.602871616233 1.460193917492 -929.025722377748 -1.422850761515 -929.201717909641 -0.175995531893 -929.201866264181 -0.000148354541 -929.202326132433 -0.000459868252 -929.202339339035 -0.000013206602 -929.202322143630 0.000017195405 -929.202320989892 0.000001153738 -929.202322945025 -0.000001955133 -929.202322999239 -0.000000054214 -929.202323029745 -0.000000030506 -929.202323034277 -0.000000004532 -929.202323034386 -0.000000000109 -929.202323034456 -0.000000000070 -929.202323034 17 9.255539549158e+02 -5.618606166441e+03 2.035589844543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189124. IVT= 257774 IEndB= 257774 NGot= 2818572288 MDV= 2044477045 LenX= 2044477045 LenY= 2044398204 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31063125e-01 4.88972383e-01 3.16655695e-01 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 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 1 1 1 1 0.003912020 0.030983224 0.002717969 -0.024188889 -0.027048783 -0.031046714 -0.005152153 -0.006269307 -0.005035022 0.001322714 0.001201206 -0.002689712 0.003150320 -0.004322875 0.002702890 -0.009519044 -0.002677367 0.001382138 0.005283672 -0.003014851 0.002480706 0.007557553 0.000986212 0.002224773 0.002117305 -0.002929506 0.005049025 0.001875469 0.000023204 -0.005057313 0.020610455 -0.007029279 0.027343565 0.003565627 0.005571342 0.000982738 -0.004379172 0.000755993 -0.000532993 0.005172219 -0.000302424 0.000923602 0.006186728 0.003569661 0.005434290 -0.003513793 0.002936448 -0.003121601 -0.000389661 0.005962200 0.010779716 -0.001689811 -0.000598632 -0.012666640 -0.001664261 0.006261631 -0.000593812 0.001169684 0.001375859 -0.004623409 -0.003391515 -0.007147477 -0.005623353 -0.004697843 -0.006939562 0.006421694 0.001238880 -0.002472600 -0.005225495 -0.005873553 -0.002459466 -0.001020161 -0.000159805 0.002910034 0.007126890 -0.002820814 -0.008735825 -0.000011206 0.005906161 0.006107421 0.003543989 0.001075443 0.007648110 0.005394501 0.003831378 -0.002832668 -0.008400731 0.005688076 -0.003053977 0.006274403 -0.000466393 -0.003172220 -0.005659821 -0.003666297 0.003635409 0.006743431 -0.000146930 0.004669526 0.007468998 0.008720130 0.004039137 -0.004868535 -0.000418194 0.000974171 0.005347129 -0.001301008 -0.002985183 -0.008557437 0.000343377 -0.003015408 -0.005105055 0.000077156 0.010579347 -0.001753418 -0.001689023 -0.003914054 -0.007575354 0.002604732 0.006574143 0.006778074 -0.008355406 -0.000418842 -0.001837700 0.000208054 0.002266371 0.008536879 0.002511764 0.002903515 0.009265754 -0.001139626 -0.005721863 -0.006978016 0.008614150 -0.002611209 0.001471215 -0.004690804 -0.004428447 -0.004305846 0.006542982 -0.002796526 -0.001213168 -0.007116941 0.005554008 -0.002900705 -0.005563802 0.003015804 0.002221333 0.003585319 0.002896519 0.003894807 -0.002160645 -0.007802227 0.002677414 -0.008715988 0.001300084 -0.008784707 0.031046714 0.007129108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -929.221673520413 -929.221701853831 -0.000028333418 -929.221701852701 0.000000001130 -929.221701976819 -0.000000124118 -929.221702099663 -0.000000122844 -929.221702105593 -0.000000005931 -929.221702105729 -0.000000000136 -929.221702105789 -0.000000000060 -929.221702105781 0.000000000008 -929.221702106 9 9.241894974868e+02 -5.624496082783e+03 2.039284486993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189124. IVT= 257774 IEndB= 257774 NGot= 2818572288 MDV= 2044477045 LenX= 2044477045 LenY= 2044398204 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808602 -18.765684 -10.035658 -9.908113 -9.900908 -9.899609 -9.898891 -9.898669 -9.898429 -9.898301 -9.897913 -9.897771 -9.897317 -9.897023 -9.896546 -9.896217 -9.895318 -9.894910 -9.894400 -9.893114 -9.888923 -9.884520 -1.013176 -0.933150 -0.743152 -0.736677 -0.731874 -0.720750 -0.707903 -0.692121 -0.675755 -0.656041 -0.635601 -0.614014 -0.589887 -0.567909 -0.553113 -0.537554 -0.514690 -0.495151 -0.491146 -0.490192 -0.484947 -0.480652 -0.443252 -0.429571 -0.412878 -0.410726 -0.408403 -0.404601 -0.402491 -0.396220 -0.391689 -0.387596 -0.381374 -0.372087 -0.364667 -0.362171 -0.358371 -0.348106 -0.342562 -0.338813 -0.332676 -0.324135 -0.321413 -0.318191 -0.316739 -0.307418 -0.304482 -0.298086 -0.296179 -0.294097 -0.293013 -0.290540 -0.287601 -0.285017 -0.274335 -0.231618 -0.216382 -0.214763 -0.211529 -0.206683 -0.197481 -0.049355 -0.032985 -0.024140 -0.008732 0.003059 0.011494 0.036905 0.062865 0.090085 0.092256 0.097312 0.100934 0.103532 0.108797 0.112698 0.118834 0.120707 0.125438 0.128117 0.133452 0.135024 0.139410 0.141468 0.145340 0.146647 0.152384 0.155207 0.158338 0.163184 0.163950 0.164897 0.168613 0.173181 0.175167 0.178271 0.185355 0.187231 0.190767 0.195210 0.198054 0.199663 0.204764 0.207746 0.214279 0.216172 0.221747 0.232453 0.241872 0.246769 0.258179 0.265578 0.269063 0.270626 0.274185 0.280875 0.284644 0.287068 0.296364 0.301204 0.303187 0.305069 0.310218 0.314670 0.318820 0.324919 0.330370 0.333524 0.340026 0.343858 0.347390 0.350131 0.355215 0.358374 0.362968 0.371354 0.374575 0.383409 0.386413 0.393380 0.395078 0.404150 0.408455 0.415749 0.421033 0.423825 0.433302 0.437752 0.444018 0.446074 0.452539 0.462073 0.464584 0.472487 0.477881 0.481558 0.489615 0.497298 0.502538 0.506120 0.509705 0.524240 0.537296 0.541175 0.562117 0.562391 0.570383 0.585378 0.588448 0.603554 0.608022 0.616892 0.621200 0.631944 0.633607 0.637524 0.654841 0.673460 0.677495 0.713584 0.714881 0.726928 0.753246 0.781074 0.798677 0.808801 0.825773 0.838068 0.855020 0.868252 0.883773 0.890281 0.901131 0.919334 0.924013 0.937938 0.953914 0.964821 0.969928 0.978365 0.996487 1.008305 1.019045 1.027157 1.059193 1.075934 1.081511 1.084068 1.092324 1.098658 1.106974 1.115956 1.122766 1.134609 1.147115 1.166808 1.175444 1.204609 1.213222 1.218028 1.248712 1.295308 1.313100 1.323634 1.332304 1.336860 1.358744 1.365055 1.376498 1.381234 1.390134 1.411075 1.414813 1.498030 1.573974 1.710520 22.359290 22.373799 22.408945 22.428219 22.466182 22.477761 22.563293 22.567667 22.610424 22.625694 22.646898 22.657325 22.661325 22.664065 22.679159 22.701227 22.716976 22.730311 22.742063 22.760044 41.456710 41.530354 29.116179 29.117218 15.958073 15.955151 15.957326 15.956505 15.957403 15.958351 15.955582 15.957747 15.957781 15.958224 15.956107 15.956684 15.957240 15.957152 15.957387 15.955982 15.957679 15.956711 15.956203 15.957877 2.508961 2.859183 1.420912 1.435742 1.431750 1.451112 1.462392 1.480163 1.469936 1.538049 1.537022 1.541677 1.558339 1.584827 1.627698 1.482589 1.583789 1.059745 1.160681 1.120433 1.283922 1.198610 1.569041 1.049811 1.918714 1.163635 1.159471 1.007267 1.169830 1.181702 1.164931 1.115253 1.112486 1.176374 1.279038 1.088382 1.332786 1.294799 1.483035 1.481186 1.383352 1.161065 1.284384 1.526598 1.200949 1.181568 1.179488 1.200642 1.177729 1.119793 1.193607 1.220050 1.295055 1.235633 2.360235 2.422104 1.183033 1.184645 1.181406 1.212969 1.270611 2.222949 1.357642 1.362757 1.390387 1.450408 1.485645 1.530884 1.018711 0.990250 0.931704 1.001851 1.055587 1.013861 1.045187 1.006487 1.096442 1.111899 1.176314 1.314717 1.184124 1.064571 1.223238 1.157489 1.344884 1.298363 1.243262 1.219161 1.380327 1.490140 1.341715 1.195210 1.158323 1.213663 1.180075 1.097297 1.176249 1.272656 1.346916 1.232364 1.389235 1.277624 1.471132 1.281651 1.125251 1.371769 1.470455 1.442944 1.133496 1.232896 1.159670 1.200716 1.298515 1.188414 1.276507 1.232281 1.334004 1.303252 1.492861 1.671910 1.590356 1.619690 1.435589 1.729709 1.665700 1.246388 1.264197 1.676327 1.574030 1.341456 1.462947 1.568789 1.443137 1.745265 1.572344 1.724056 1.694743 1.627171 1.659143 1.729441 1.794906 1.558831 1.528878 1.712176 1.743092 1.818338 1.736961 1.871696 1.849026 2.059127 2.017496 2.129834 1.968539 1.861692 1.814290 2.507603 2.288786 2.094215 2.759512 1.915965 1.783988 1.824598 1.871320 1.867119 1.763053 1.808947 2.361636 2.309686 2.234198 2.102674 2.495014 2.513755 2.529851 2.860454 2.752476 2.553262 2.566703 2.259741 2.176856 2.113493 1.883154 2.342051 2.568755 2.737808 2.807003 2.740023 2.988005 2.939103 2.959768 2.759410 2.895353 2.816377 2.854379 2.932388 3.001105 2.987692 2.992113 3.024138 2.934430 3.043772 2.926469 3.015174 3.010081 2.963848 2.720753 2.624206 2.752409 2.585187 2.614225 2.606577 2.678452 2.656940 2.658976 2.632772 2.688017 2.742995 2.692781 2.691937 2.698193 2.717982 2.710104 2.790696 2.727986 2.718761 2.799820 2.669554 2.747427 2.768693 2.745792 2.780936 2.824510 2.834017 2.813254 2.983282 4.796066 5.161804 57.404664 57.405230 57.401859 57.400780 57.397048 57.396055 57.407351 57.412553 57.413129 57.404452 57.393717 57.385447 57.380202 57.390824 57.375546 57.379283 57.387231 57.393393 57.399373 57.404381 105.854835 105.842260 9.241894974868D+02 PT15608.800S 2017-04-12T20:27:33.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13229 0.85941 0.95083 0.87719 1.19729 1.09526 1.18559 0.41232 0.28742 0.39513 1.13248 0.85921 0.97453 0.83771 1.09412 1.19366 1.11314 0.34540 0.34864 0.32453 1.17426 0.81426 0.72492 0.60596 0.91270 0.86039 0.90116 0.16774 0.08301 0.12940 1.17424 0.81419 0.72562 0.64435 0.87110 0.92259 0.89617 0.08868 0.20052 0.14460 1.17418 0.81415 0.72841 0.62572 0.91178 0.90743 0.89282 0.17806 0.09141 0.15664 1.17443 0.81409 0.75634 0.45885 0.88390 0.82090 0.89495 0.07500 0.17253 0.14139 1.17421 0.81418 0.72777 0.66898 0.89134 0.88136 0.93737 0.13094 0.10523 0.22368 1.17445 0.81408 0.75955 0.45559 0.87842 0.81677 0.89619 0.06161 0.17135 0.13598 1.17444 0.81408 0.75579 0.46523 0.76789 0.89560 0.93146 0.24908 0.03302 0.10982 1.17421 0.81417 0.72886 0.66939 0.89902 0.88176 0.92840 0.14797 0.10700 0.19096 1.17460 0.81396 0.81109 0.19501 0.81166 0.80141 0.84858 0.15776 0.05418 0.15579 1.17444 0.81408 0.75864 0.45310 0.76109 0.89818 0.93403 0.23139 0.01714 0.09887 1.17421 0.81417 0.72907 0.66456 0.87597 0.92678 0.90661 0.09547 0.20014 0.14615 1.17444 0.81409 0.75807 0.45346 0.86914 0.82434 0.90144 0.06121 0.17304 0.14050 1.17421 0.81416 0.72917 0.66375 0.90985 0.88648 0.91256 0.17871 0.13031 0.17168 1.17444 0.81409 0.75841 0.45230 0.86562 0.82641 0.90214 0.07800 0.16251 0.13551 1.17444 0.81409 0.75706 0.45723 0.88716 0.80679 0.90033 0.06132 0.20070 0.12597 1.17444 0.81404 0.75693 0.45294 0.88591 0.80389 0.90386 0.03440 0.17407 0.13808 1.17445 0.81404 0.75826 0.45528 0.91952 0.89232 0.78073 0.07586 0.02502 0.22829 1.17423 0.81423 0.72794 0.62242 0.92682 0.88075 0.88605 0.19602 0.11464 0.09616 1.17444 0.81409 0.75660 0.46538 0.91551 0.89863 0.78243 0.11531 0.04593 0.24335 1.17424 0.81435 0.72929 0.66190 0.92105 0.92279 0.87392 0.22819 0.21488 0.13691 0.51651 0.26833 0.51676 0.26067 0.51801 0.27918 0.51602 0.26900 0.50996 0.22085 0.51133 0.25124 0.52200 0.24157 0.51556 0.27431 0.51604 0.27237 0.52169 0.24046 0.52200 0.24939 0.51384 0.27441 0.51669 0.27463 0.52122 0.25019 0.51619 0.27251 0.51370 0.27533 0.52167 0.24792 0.51515 0.27655 0.51526 0.27650 0.52177 0.24862 0.52227 0.25702 0.52092 0.25561 0.52052 0.24970 0.51809 0.27292 0.51894 0.27170 0.52263 0.24663 0.51497 0.26726 0.51475 0.26248 0.51608 0.26856 0.47919 0.14810 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 49 50 51 52 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 H H H H -0.392736 -0.223423 -0.373796 -0.482060 -0.480610 -0.192377 -0.555039 -0.163993 -0.196416 -0.541743 0.175960 -0.140964 -0.533140 -0.169717 -0.570879 -0.169426 -0.185103 -0.138552 -0.123775 -0.439262 -0.211674 -0.677528 0.215155 0.222577 0.202811 0.214976 0.269190 0.237422 0.236435 0.210134 0.211580 0.237843 0.228606 0.211749 0.208684 0.228594 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13238 0.85936 0.95278 0.89733 1.25278 1.07631 1.11140 0.50189 0.31527 0.33301 1.13254 0.85916 0.97779 0.85182 1.02779 1.20214 1.14471 0.36982 0.37326 0.29789 1.17430 0.81427 0.72375 0.62590 0.91844 0.85318 0.88277 0.19581 0.09245 0.10039 1.17428 0.81419 0.72350 0.66754 0.86554 0.92026 0.88123 0.09486 0.20057 0.12973 1.17421 0.81413 0.72425 0.65960 0.93668 0.90360 0.85757 0.21116 0.09045 0.10461 1.17447 0.81411 0.75521 0.47678 0.88751 0.82079 0.86831 0.06331 0.17729 0.14336 1.17426 0.81421 0.72606 0.68855 0.87535 0.87268 0.93369 0.11843 0.11300 0.22165 1.17450 0.81411 0.75839 0.47637 0.88224 0.81879 0.86636 0.05277 0.17444 0.14471 1.17448 0.81411 0.75619 0.47583 0.76785 0.88529 0.91727 0.24152 0.02863 0.10066 1.17426 0.81420 0.72610 0.68953 0.89377 0.86899 0.91830 0.15981 0.10890 0.18347 1.17474 0.81392 0.81348 0.24368 0.71840 0.77640 0.90888 0.17967 0.05662 0.12649 1.17449 0.81411 0.75681 0.47490 0.76765 0.88695 0.91441 0.23317 0.02963 0.10737 1.17426 0.81420 0.72599 0.68857 0.86151 0.92379 0.89643 0.09205 0.20858 0.14598 1.17449 0.81413 0.75768 0.46949 0.85821 0.82622 0.88615 0.06315 0.16286 0.14313 1.17426 0.81420 0.72721 0.68098 0.89970 0.88774 0.89375 0.16962 0.15508 0.14587 1.17449 0.81413 0.75845 0.46900 0.85331 0.82740 0.88829 0.07655 0.15974 0.13464 1.17449 0.81412 0.75604 0.48483 0.85600 0.85510 0.85832 0.09744 0.14561 0.14755 1.17448 0.81405 0.75650 0.49050 0.85377 0.85493 0.86415 0.05751 0.12688 0.18290 1.17450 0.81408 0.75702 0.48043 0.87694 0.88040 0.80942 0.14679 0.03077 0.20820 1.17429 0.81426 0.72645 0.63931 0.88805 0.88322 0.89296 0.13522 0.13230 0.14357 1.17449 0.81413 0.75733 0.47673 0.87410 0.88397 0.81452 0.13905 0.03303 0.20461 1.17427 0.81438 0.72605 0.68133 0.87667 0.91851 0.90061 0.15460 0.22486 0.20181 0.51182 0.26843 0.51342 0.27183 0.51361 0.28164 0.51076 0.27730 0.50214 0.22338 0.50362 0.22339 0.51523 0.26088 0.50898 0.28198 0.51231 0.28207 0.51560 0.25994 0.51537 0.26553 0.50910 0.28381 0.51244 0.28332 0.51538 0.26654 0.51201 0.27623 0.50869 0.28695 0.51565 0.26141 0.51033 0.28647 0.51061 0.28532 0.51597 0.26470 0.51594 0.26813 0.51175 0.20535 0.51513 0.24656 0.51102 0.28823 0.51363 0.28556 0.51508 0.26302 0.51082 0.27726 0.51019 0.26711 0.51104 0.27310 0.47327 0.15264 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 49 50 51 52 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 H H H H -0.432505 -0.236922 -0.381254 -0.471685 -0.476276 -0.181147 -0.537881 -0.162658 -0.161850 -0.537338 0.187725 -0.159487 -0.531367 -0.155508 -0.548419 -0.156008 -0.189502 -0.175666 -0.178541 -0.429624 -0.171957 -0.673096 0.219753 0.214744 0.204752 0.211937 0.274478 0.272982 0.223887 0.209041 0.205612 0.224459 0.219107 0.207091 0.204239 0.218087 0.211757 0.204351 0.222942 0.203198 0.204063 0.219330 0.215928 0.282894 0.238314 0.200746 0.200805 0.221897 0.211917 0.222707 0.215854 0.374094 0.00000 5.84151444e-02 2.64109170e-01 5.17836869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1485 0.6713 1.3162 1.4850 -133.4548 -136.7014 -135.9272 -1.5057 -2.5364 -6.3059 1.9063 -1.3402 -0.5661 -1.5057 -2.5364 -6.3059 -16.6159 3.8205 17.1951 5.0026 -7.6588 -10.8958 18.9308 48.3983 27.1632 24.9461 -5840.0327 -4408.5853 -2178.1952 -292.2391 137.7360 -288.6965 158.9043 155.0249 -88.8382 -1727.9476 -1327.9465 -1178.2567 21.8080 1.6828 -162.5302 0 -929.2217021 3.154E-9 5.799E-6 1.4173147,-0.9964264,-0.4208883,-1.119467,-1.8857256,-4.6882691 C01 [X(C20H30O2)] 0.0584151 0.2641092 0.5178369 @ -0.000002286 0.000017973 0.000005324 0.000001602 0.000006327 -0.000005703 0.000003844 -0.000011261 -0.000000840 -0.000004815 0.000000382 -0.000014284 -0.000015388 0.000016582 0.000003667 0.000001766 0.000007739 0.000006903 -0.000005347 0.000002019 -0.000006448 -0.000004183 -0.000013338 -0.000002798 -0.000001166 -0.000002370 -0.000004200 0.000009165 0.000001351 0.000009194 0.000007311 -0.000005626 -0.000001886 -0.000005260 -0.000011808 0.000004973 0.000001296 -0.000001089 0.000003442 -0.000009694 0.000000847 0.000009046 0.000018325 -0.000008015 -0.000001397 0.000006978 -0.000002631 0.000006123 -0.000002072 -0.000004342 -0.000003706 -0.000003956 0.000016257 0.000007371 -0.000015015 -0.000001119 -0.000009450 0.000004583 0.000004608 -0.000008156 0.000006366 0.000003604 0.000005487 -0.000006515 0.000000013 -0.000000595 -0.000004468 0.000003707 -0.000006991 -0.000003172 0.000002081 -0.000002564 -0.000002441 -0.000002114 -0.000003699 -0.000002187 -0.000001509 0.000000294 0.000005886 -0.000001744 -0.000002798 0.000002519 0.000000673 -0.000005905 -0.000001877 0.000001375 -0.000010698 -0.000002888 -0.000007333 0.000002512 -0.000001172 -0.000003399 -0.000004312 -0.000002191 -0.000002479 -0.000002475 0.000000345 -0.000005317 0.000003145 -0.000002320 -0.000004578 -0.000001818 0.000003720 -0.000003301 0.000003856 0.000004462 -0.000001496 0.000000624 0.000004680 -0.000001137 0.000005626 0.000000587 0.000002040 0.000006398 0.000004943 0.000001424 0.000000814 0.000000344 0.000001152 0.000007362 -0.000000603 0.000008765 0.000001059 0.000005319 0.000001492 0.000006245 0.000009482 -0.000003841 0.000012238 0.000004609 -0.000007310 0.000004247 0.000004435 -0.000001678 0.000003450 -0.000002412 0.000000746 -0.000003710 -0.000003901 0.000000525 -0.000000252 -0.000002872 0.000002019 -0.000001611 -0.000001880 0.000002342 -0.000004759 -0.000000915 -0.000000031 -0.000001198 -0.000002075 -0.000001670 -0.000005500 0.000000508 0.000004488 -0.000001647 272.21279999999985 AuxInfo=1/0/N:22,20,21,19,15,18,17,13,16,14,10,12,9,7,8,6,4,3,5,11,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:52OO1CCCC3CC3C3CC3C3CC3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s6s7;s7;;s1s2s5;s9s10;;s10;;s13s14;s13;s15s17;s15;;s19s20;s20;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000003209 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,20,21,19,15,18,17,13,16,14,10,12,9,7,8,6,4,3,5,11,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:52OO1CCCC3CC3C3CC3C3CC3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s6s7;s7;;s1s2s5;s9s10;;s10;;s13s14;s13;s15s17;s15;;s19s20;s20;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20190.inp" -scrdir="/scratch/" chk=000003209-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 000003209 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 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 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 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 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 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| 0.000145 0.000045 0.090562 0.024015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.275322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1731.8004103644 280 648 280 83 83 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 52 52 52 1.00e+00 60 F C20H30O2 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 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,20,21,19,15,18,17,13,16,14,10,12,9,7,8,6,4,3,5,11,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:52OO1CCCC3CC3C3CC3C3CC3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s6s7;s7;;s1s2s5;s9s10;;s10;;s13s14;s13;s15s17;s15;;s19s20;s20;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2230049 0.1738162 0.1410914 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= 18528 NPrTT= 92358 LenC2= 16171 LenP2D= 48512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.20D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 271 273 274 275 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.700744683486 -928.786911854480 -0.086167170994 -929.063196768241 -0.276284913762 -927.557781002982 1.505415765259 -929.049799955834 -1.492018952852 -929.220218886804 -0.170418930970 -929.220704095390 -0.000485208586 -929.221477915118 -0.000773819728 -929.221519747806 -0.000041832688 -929.221694529454 -0.000174781648 -929.221693111650 0.000001417804 -929.221696602333 -0.000003490683 -929.221698735080 -0.000002132748 -929.221699012564 -0.000000277483 -929.221699029115 -0.000000016551 -929.221699029701 -0.000000000586 -929.221699029703 -0.000000000002 -929.221699029764 -0.000000000061 -929.221699030 18 9.241895868222e+02 -5.624496531545e+03 2.039284835329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652380 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= 760000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.38D+02 6.62D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 8.60D+01 1.80D+00. 156 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.99D-01 4.31D-02. 156 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 6.59D-05 7.31D-04. 70 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.07D-09 4.10D-06. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.31D-13 3.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 697 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.312 -21.712 231.257 4.812 3.040 194.057 404.792 -54.527 375.269 25.850 -26.430 353.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8418.100S 2017-04-12T21:03:14.000+02:00 -18.80859 -18.76568 -10.03565 -9.90811 -9.90091 -9.89962 -9.89889 -9.89866 -9.89842 -9.89831 -9.89791 -9.89778 -9.89731 -9.89703 -9.89654 -9.89621 -9.89532 -9.89491 -9.89440 -9.89309 -9.88891 -9.88452 -1.01317 -0.93314 -0.74315 -0.73668 -0.73187 -0.72075 -0.70790 -0.69212 -0.67575 -0.65604 -0.63560 -0.61401 -0.58988 -0.56791 -0.55311 -0.53755 -0.51469 -0.49515 -0.49114 -0.49019 -0.48495 -0.48065 -0.44325 -0.42957 -0.41287 -0.41072 -0.40840 -0.40460 -0.40249 -0.39622 -0.39169 -0.38760 -0.38137 -0.37209 -0.36467 -0.36217 -0.35837 -0.34810 -0.34256 -0.33881 -0.33267 -0.32413 -0.32141 -0.31819 -0.31674 -0.30742 -0.30448 -0.29809 -0.29618 -0.29410 -0.29301 -0.29054 -0.28760 -0.28502 -0.27433 -0.23161 -0.21638 -0.21476 -0.21153 -0.20668 -0.19747 -0.04935 -0.03299 -0.02414 -0.00874 0.00306 0.01150 0.03692 0.06287 0.09009 0.09226 0.09732 0.10094 0.10354 0.10880 0.11270 0.11884 0.12071 0.12544 0.12812 0.13346 0.13502 0.13942 0.14147 0.14534 0.14666 0.15238 0.15521 0.15834 0.16318 0.16395 0.16490 0.16861 0.17318 0.17517 0.17827 0.18535 0.18723 0.19077 0.19522 0.19805 0.19966 0.20476 0.20776 0.21428 0.21617 0.22174 0.23244 0.24188 0.24677 0.25819 0.26558 0.26907 0.27064 0.27420 0.28087 0.28465 0.28706 0.29637 0.30119 0.30317 0.30506 0.31021 0.31469 0.31880 0.32492 0.33037 0.33353 0.34002 0.34386 0.34738 0.35012 0.35522 0.35837 0.36296 0.37135 0.37456 0.38341 0.38642 0.39337 0.39509 0.40415 0.40846 0.41576 0.42104 0.42385 0.43329 0.43775 0.44403 0.44609 0.45256 0.46209 0.46459 0.47250 0.47788 0.48155 0.48962 0.49729 0.50255 0.50612 0.50975 0.52428 0.53730 0.54117 0.56215 0.56241 0.57037 0.58539 0.58846 0.60354 0.60802 0.61689 0.62119 0.63193 0.63359 0.63752 0.65483 0.67345 0.67748 0.71362 0.71486 0.72693 0.75325 0.78108 0.79868 0.80881 0.82577 0.83807 0.85502 0.86824 0.88377 0.89028 0.90113 0.91934 0.92401 0.93794 0.95391 0.96482 0.96993 0.97837 0.99648 1.00831 1.01904 1.02715 1.05920 1.07593 1.08150 1.08407 1.09231 1.09866 1.10698 1.11595 1.12276 1.13461 1.14712 1.16681 1.17544 1.20461 1.21322 1.21803 1.24871 1.29531 1.31311 1.32364 1.33231 1.33688 1.35876 1.36506 1.37652 1.38125 1.39013 1.41108 1.41483 1.49799 1.57397 1.71052 22.35929 22.37380 22.40895 22.42821 22.46618 22.47776 22.56330 22.56767 22.61042 22.62570 22.64690 22.65733 22.66133 22.66406 22.67916 22.70123 22.71697 22.73031 22.74206 22.76005 41.45672 41.53036 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 49 50 51 52 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 H H H H -0.432498 -0.236901 -0.381405 -0.471703 -0.476173 -0.181187 -0.537910 -0.162620 -0.161745 -0.537290 0.187674 -0.159526 -0.531304 -0.155505 -0.548517 -0.156167 -0.189386 -0.175842 -0.178334 -0.429570 -0.171881 -0.673129 0.219781 0.214783 0.204778 0.211970 0.274476 0.272962 0.223901 0.209047 0.205628 0.224412 0.219071 0.207084 0.204243 0.218086 0.211747 0.204330 0.222942 0.203207 0.204048 0.219413 0.215891 0.282979 0.238217 0.200730 0.200788 0.221835 0.211921 0.222705 0.215858 0.374087 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 -0.058411 -0.236901 0.053159 -0.054954 0.071266 0.042714 -0.123236 0.061792 0.057326 -0.125963 0.187674 0.058560 -0.115226 0.067436 -0.141262 0.063247 0.026505 0.107137 0.059883 -0.028052 0.049954 -0.022646 0.00000 -1.07434966e-01 2.02257279e-01 -5.37670805e-01 2.56311983e+02 -2.17117412e+01 2.31257375e+02 4.81195531e+00 3.04014966e+00 1.94056667e+02 -7.8170 -5.5045 -0.0008 -0.0007 -0.0005 5.6670 13.0172 13.4802 19.3455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5207 12.7879 19.3032 26.8087 33.3860 35.1573 42.8239 48.6067 61.0488 68.9571 79.1476 96.7404 111.2988 120.6992 139.7310 157.4976 159.8404 166.7131 177.6129 193.6707 215.8916 239.7965 252.6800 270.5985 286.6652 298.1259 304.7989 335.1783 375.1685 403.9586 426.9325 440.2531 447.8252 468.4603 493.0251 507.5606 511.5060 518.3144 544.6034 588.3366 638.2784 750.8577 753.5588 768.7285 785.9360 805.1926 815.4945 830.0160 833.5232 863.6070 879.5236 893.4906 912.4033 922.1526 928.8969 943.8121 962.5662 969.5278 975.4810 978.5197 987.4044 992.0560 1002.7565 1008.2822 1030.0882 1038.8212 1047.2774 1055.2799 1067.7448 1073.2795 1076.2625 1080.1926 1097.7312 1104.6746 1115.3177 1130.9552 1148.8761 1170.7416 1182.0491 1193.4911 1200.5567 1203.3459 1236.3509 1245.1294 1245.5865 1252.2263 1260.1705 1270.7944 1277.1735 1286.0798 1287.5958 1288.2696 1291.1040 1293.8554 1298.2014 1302.4657 1307.8703 1319.9219 1323.1021 1332.9961 1338.3371 1341.1515 1374.5193 1385.8449 1440.5812 1453.7638 1455.1692 1457.9761 1458.1744 1459.8008 1460.2758 1470.7600 1474.1633 1483.2281 1666.8834 1668.1429 1675.1085 1678.7501 1683.1968 1687.2227 2952.0079 2952.2580 2958.5381 2961.1617 2962.2481 2963.6421 2977.5376 2981.9796 2995.1056 3016.6498 3019.0838 3020.9499 3027.3446 3033.7753 3035.1256 3036.1438 3056.9567 3063.8163 3064.1320 3067.7189 3071.3432 3073.8178 3075.3503 3077.2877 3079.6999 3082.7767 3083.3537 3087.0868 3097.4521 3505.5039 3.5033 6.4868 7.6867 2.2246 5.0353 4.2586 3.5617 4.9973 5.1025 3.1305 3.4580 2.3377 2.5846 2.0332 2.0408 2.4764 2.4184 3.8394 2.7941 1.3431 2.6522 2.9085 2.5641 2.4144 2.8103 2.4762 2.1539 2.9600 2.8300 2.2065 4.2871 2.8222 2.9227 2.4782 2.6712 1.7680 2.4569 2.9158 2.5887 4.4411 1.3313 1.3655 1.2999 1.5774 1.6018 1.5325 1.6201 1.9598 2.1362 1.9054 2.5567 2.1437 1.9829 1.9156 1.9306 1.8408 1.2156 1.2250 1.1987 1.1277 1.5206 1.7283 1.5544 1.7588 3.0116 2.2170 2.5930 2.7213 2.0763 1.9472 2.1627 2.3023 2.5149 2.3327 1.7903 1.7741 1.8068 1.5424 1.4139 1.2979 1.2750 1.2539 1.2227 1.3638 1.3472 1.2817 1.2240 1.2444 1.2266 1.2675 1.2589 1.2704 1.2673 1.2556 1.2611 1.2460 1.2987 1.4285 1.3348 1.4396 1.4161 1.4085 1.7578 1.2009 1.0827 1.0897 1.0934 1.0920 1.0934 1.0955 1.0780 1.0899 1.0428 1.0603 7.7197 6.6908 6.3816 6.5158 6.2936 6.6349 1.0641 1.0627 1.0632 1.0627 1.0585 1.0602 1.0352 1.0615 1.0620 1.0964 1.1001 1.0972 1.0981 1.0954 1.0956 1.0947 1.1005 1.0946 1.0933 1.0916 1.0932 1.0991 1.0912 1.0915 1.0902 1.0994 1.0893 1.0880 1.0902 1.0638 0.0003 0.0006 0.0017 0.0009 0.0033 0.0031 0.0038 0.0070 0.0112 0.0088 0.0128 0.0129 0.0189 0.0175 0.0235 0.0362 0.0364 0.0629 0.0519 0.0297 0.0728 0.0985 0.0965 0.1042 0.1361 0.1297 0.1179 0.1959 0.2347 0.2121 0.4604 0.3223 0.3453 0.3204 0.3826 0.2684 0.3787 0.4615 0.4524 0.9057 0.3195 0.4536 0.4349 0.5492 0.5830 0.5854 0.6348 0.7955 0.8744 0.8373 1.1653 1.0083 0.9726 0.9597 0.9815 0.9661 0.6636 0.6784 0.6720 0.6362 0.8735 1.0022 0.9209 1.0535 1.8827 1.4096 1.6756 1.7855 1.3947 1.3215 1.4760 1.5827 1.7855 1.6772 1.3121 1.3370 1.4051 1.2456 1.1640 1.0893 1.0828 1.0698 1.1011 1.2457 1.2315 1.1842 1.1452 1.1840 1.1788 1.2352 1.2297 1.2423 1.2446 1.2384 1.2522 1.2453 1.3088 1.4663 1.3768 1.5072 1.4944 1.4927 1.9567 1.3589 1.3239 1.3569 1.3641 1.3677 1.3698 1.3755 1.3543 1.3890 1.3352 1.3743 12.6375 10.9697 10.5502 10.8190 10.5056 11.1282 5.4632 5.4570 5.4831 5.4903 5.4724 5.4865 5.4074 5.5611 5.6128 5.8785 5.9079 5.8993 5.9294 5.9401 5.9463 5.9457 6.0590 6.0539 6.0477 6.0528 6.0760 6.1186 6.0804 6.0900 6.0921 6.1559 6.1013 6.1091 6.1628 7.7020 0.1288 0.3756 0.5245 0.0208 0.1803 0.0729 0.2519 0.0912 0.5833 0.1495 0.0470 0.9560 0.7010 0.1160 0.0484 0.2536 1.3966 2.0216 0.3067 0.7974 0.3737 2.9753 1.1014 2.4469 0.6275 1.4327 2.1157 3.3063 3.1505 3.0829 14.6039 10.7641 7.8102 0.9384 5.9526 22.2898 1.8435 3.1731 0.6201 13.1469 104.4126 13.8846 3.3252 1.0637 6.8559 1.6951 9.9649 1.3246 1.6013 3.2219 7.9683 2.9646 9.7573 3.7365 12.9975 1.6534 12.8360 43.4666 82.6335 48.5697 28.6813 86.0741 7.0650 35.9780 25.6623 16.6927 96.4540 0.9908 2.0844 62.0975 27.1235 6.2851 0.4804 7.0997 3.6666 2.6499 6.3349 0.4455 2.7669 3.5845 4.9329 0.9246 0.1187 1.5089 0.3077 1.0409 0.3182 1.4646 2.1742 1.1127 0.4874 0.7635 2.5228 1.6360 1.3926 0.1246 3.2730 21.6465 7.3721 2.6766 4.4906 0.5373 27.6027 8.7262 20.0860 14.6216 14.5521 19.6885 5.1209 10.7669 9.8530 16.8931 11.5847 10.7877 229.4184 18.7932 0.5059 0.7243 0.5470 0.7707 52.3552 46.3164 47.4532 53.0915 35.0647 34.0268 47.6529 7.1859 24.1969 15.7147 16.8279 21.9107 14.4740 16.8263 0.8916 1.4365 14.0480 32.1546 1.7448 16.7722 19.7889 32.5122 15.6718 12.4154 54.2775 48.3957 14.0596 130.9232 12.2275 17.6515 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 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