Gaussian 09 GINC-KIMIK2035 CBGUSER 000040573 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:21,17,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,2,1/E:(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,13.3,16.3,19.1/rA:44OOO1NCCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12453.inp" -scrdir="/scratch/" chk=000040573.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040573 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 5 17 14 21 14 10 11 14 6 7 13 8 10 22 9 11 23 12 24 25 12 26 27 28 29 30 31 32 33 15 16 18 34 19 35 36 37 38 20 39 20 40 41 42 43 44 1.4376 1.4204 1.3701 1.4321 1.2298 1.464 1.4686 1.4026 1.5568 1.5572 1.5351 1.5474 1.539 1.0978 1.5483 1.5432 1.0957 1.5259 1.0969 1.0976 1.5257 1.0967 1.0971 1.0961 1.0966 1.0886 1.0963 1.0966 1.0955 1.3932 1.393 1.3948 1.0864 1.395 1.08 1.0961 1.0925 1.0916 1.3947 1.086 1.395 1.0862 1.086 1.0932 1.0941 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 14 10 10 11 1 1 1 6 6 7 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 12 12 24 7 7 7 12 12 26 4 4 4 6 6 28 4 4 4 7 7 30 8 8 8 9 9 32 5 5 15 2 2 3 13 13 18 13 13 19 1 1 1 36 36 37 15 15 20 16 16 20 18 18 19 2 2 2 42 42 43 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 17 21 11 14 14 6 7 13 7 13 13 8 10 22 10 22 22 9 11 23 11 23 23 12 24 25 24 25 25 12 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 9 32 33 32 33 33 15 16 16 3 4 4 18 34 34 19 35 35 36 37 38 37 38 38 20 39 39 20 40 40 19 41 41 42 43 44 43 44 44 111.4627 116.1384 117.6626 119.0292 122.4639 108.0537 108.5358 104.2862 104.9935 114.2326 116.4419 111.2067 110.5557 109.8066 111.4729 105.8333 107.794 110.8655 111.3397 111.889 110.7625 105.801 105.9495 114.3229 109.8941 108.7473 109.2465 108.477 105.7951 114.0025 109.5376 109.8474 108.482 109.0594 105.5614 113.7415 109.7075 106.476 109.9383 110.2948 106.3774 113.8853 105.0892 109.2152 115.7102 108.0864 104.3251 112.7963 109.4498 109.7602 109.4539 109.7638 105.3467 119.8633 119.8792 120.2575 123.0513 112.6805 124.268 119.8723 121.1972 118.9297 119.8649 124.2906 115.4344 106.0934 114.787 113.4049 105.3534 105.3391 110.9366 120.0038 120.0036 119.9923 120.0013 120.069 119.9086 120.0002 120.0028 119.9958 108.0763 110.2338 110.222 108.7296 108.7215 110.7878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 5 5 5 21 21 14 14 14 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 1 1 6 6 7 7 5 5 5 10 10 10 22 22 22 5 5 5 8 8 8 22 22 22 5 5 5 11 11 11 23 23 23 5 5 5 9 9 9 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 16 16 5 5 15 15 13 13 34 34 13 13 35 35 15 15 39 39 16 16 40 40 1 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 17 17 17 14 14 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 13 36 37 38 3 4 42 43 44 6 28 29 6 28 29 7 30 31 7 30 31 2 3 2 3 8 10 22 8 10 22 8 10 22 9 11 23 9 11 23 9 11 23 15 16 15 16 15 16 12 24 25 12 24 25 12 24 25 4 28 29 4 28 29 4 28 29 12 26 27 12 26 27 12 26 27 4 30 31 4 30 31 4 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 18 34 18 34 19 35 19 35 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 178.0981 64.7521 -59.9995 178.9791 63.0813 -65.8776 -0.0044 -179.8446 179.9996 61.2949 -61.3123 -41.5998 -165.1908 80.0837 148.6565 25.0655 -89.66 40.0735 -87.5733 160.9977 -150.5596 81.7937 -29.6354 179.845 0.007 10.6174 -169.2206 -53.4276 -177.8195 63.3675 62.2586 -62.1333 179.0537 -168.9801 66.628 -52.1849 52.4672 176.2618 -65.385 -62.8851 60.9095 179.2626 169.6881 -66.5173 51.8358 -57.7333 122.2456 59.9972 -120.024 -177.2716 2.7072 -54.6263 -177.8746 66.7522 69.2458 -54.0025 -169.3757 -173.8244 62.9273 -52.4459 53.5529 177.0184 -65.9847 -70.6866 52.7789 169.7758 173.5809 -62.9536 54.0433 55.9278 -65.8231 178.6632 -68.1967 170.0524 54.5387 177.4287 55.6777 -59.8359 -50.7226 71.2293 -172.2749 73.1304 -164.9176 -48.4219 -172.5884 -50.6364 65.8593 43.5536 165.6637 -79.1795 167.1507 -70.7392 44.4176 -77.9737 44.1364 159.2932 -44.188 -166.2958 78.543 78.1439 -43.9638 -159.125 -167.3528 70.5394 -44.6217 179.9903 0.3207 0.0116 -179.658 -179.9898 -7.6858 -0.011 172.2929 -0.0116 -179.8301 179.6655 -0.1531 0.0106 178.3393 -172.9521 5.3766 0.0112 -179.5862 179.8298 0.2323 -0.0107 179.5868 -178.3421 1.2554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 75201 LenC2= 13585 LenP2D= 43889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.17D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00353 0.00579 0.00630 0.00996 0.01109 0.01264 0.01311 0.01418 0.01549 0.01632 0.02046 0.02096 0.02128 0.02157 0.02158 0.02159 0.02162 0.02175 0.02205 0.02211 0.02679 0.02814 0.03566 0.03900 0.04254 0.04324 0.04558 0.04603 0.04712 0.04988 0.05322 0.05344 0.05412 0.05640 0.05709 0.06487 0.06639 0.07047 0.07216 0.07719 0.08272 0.08449 0.08521 0.09331 0.09382 0.09445 0.09641 0.09755 0.09856 0.10192 0.10561 0.10698 0.10728 0.11618 0.12416 0.15256 0.15549 0.15882 0.15998 0.16000 0.16001 0.16004 0.16006 0.16028 0.16040 0.16073 0.16280 0.16738 0.18661 0.20572 0.21991 0.22007 0.23391 0.24441 0.24770 0.24992 0.25020 0.25272 0.25955 0.26685 0.27143 0.27435 0.28002 0.28638 0.29181 0.29320 0.30064 0.31867 0.33655 0.33880 0.34000 0.34016 0.34036 0.34061 0.34064 0.34077 0.34099 0.34117 0.34200 0.34267 0.34320 0.34351 0.34400 0.34473 0.34568 0.34640 0.35089 0.35252 0.35271 0.35282 0.35557 0.35777 0.36580 0.39081 0.41576 0.42244 0.42827 0.44725 0.46159 0.46366 0.46583 0.47051 0.47357 0.49909 0.88703 RFO step: Lambda=-2.40194937D-07. 1 2 3 0.00148518 0.00000105 0.00000000 0.00000059 0.00000028 0.00000028 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.83329 2.76704 2.67526 2.78975 2.38664 2.79546 2.79384 2.60027 2.94941 2.95505 2.91943 2.93765 2.92662 2.09036 2.93817 2.94343 2.09584 2.92961 2.09358 2.08694 2.92900 2.09036 2.09416 2.08321 2.09729 2.09458 2.07963 2.09275 2.08571 2.68575 2.68116 2.66545 2.06904 2.67182 2.06897 2.08220 2.09291 2.09731 2.67347 2.07100 2.66780 2.07107 2.07046 2.07873 2.08466 2.08497 2.02056 1.99100 2.04656 2.07304 2.15995 1.80907 1.94072 1.87011 1.84774 1.97538 2.01132 1.93245 1.91317 1.89858 1.98075 1.87547 1.86011 1.91661 1.93409 1.92145 1.96379 1.87642 1.84939 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1.92139 1.96393 1.87650 1.84927 1.99009 1.89838 1.87587 1.91670 1.90444 1.87461 1.97932 1.89082 1.90111 1.89961 1.92041 1.86918 1.95094 1.87639 1.91066 1.93028 1.91376 1.88013 1.96363 1.90024 1.88940 1.91896 1.91202 1.87739 1.95225 1.90564 1.92275 1.90587 1.91703 1.85779 2.07687 2.14945 2.05268 2.13974 1.94598 2.19739 2.11844 2.08545 2.07900 2.11728 2.09954 2.06627 1.83702 1.95279 1.95759 1.90978 1.90241 1.90253 2.09864 2.09002 2.09449 2.09937 2.08819 2.09563 2.07954 2.10186 2.10175 1.82646 1.92964 1.93212 1.93790 1.93716 1.90020 3.14144 1.16362 -1.04853 3.11499 1.04241 -1.10193 -0.00231 3.12694 3.12789 1.04011 -1.06713 -0.83298 -2.95449 1.29099 2.39574 0.27423 -1.76348 0.78669 -1.34502 2.90212 -2.44677 1.70471 -0.33133 3.10438 -0.05005 0.05597 -3.09846 -0.94776 3.13684 1.10922 1.09590 -1.10268 -3.13030 -2.96792 1.11668 -0.91094 0.83290 3.01334 -1.22979 -1.12031 1.06012 3.10018 2.96532 -1.13742 0.90264 -1.14475 1.89626 0.83855 -2.40363 2.96894 -0.27324 -0.95739 -3.10282 1.15590 1.20264 -0.94279 -2.96726 -3.02838 1.10938 -0.91509 0.99168 3.08178 -1.13051 -1.17882 0.91128 2.98218 3.04337 -1.14971 0.92118 1.00939 -1.10144 -3.12898 -1.15383 3.01853 0.99098 3.09968 0.98885 -1.03869 -0.90312 1.21796 -3.00558 1.25022 -2.91188 -0.85224 -2.98705 -0.86597 1.19368 0.78634 2.89779 -1.35111 2.92175 -1.24998 0.78430 -1.31099 0.80046 2.83474 -0.81345 -2.92477 1.32726 1.29241 -0.81891 -2.85006 -2.94758 1.22428 -0.80688 3.07583 -0.03957 0.02926 -3.08614 -3.06834 0.05860 -0.02603 3.10091 -0.01127 3.13823 3.10422 -0.02946 0.00483 -3.13914 -3.12239 0.01683 -0.01079 3.14028 3.12288 -0.00924 0.01396 -3.13711 -3.12524 0.00687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000021 0.005526 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.768912e-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 R46 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 5 17 14 21 14 10 11 14 6 7 13 8 10 22 9 11 23 12 24 25 12 26 27 28 29 30 31 32 33 15 16 18 34 19 35 36 37 38 20 39 20 40 41 42 43 44 1.4993 1.4643 1.4157 1.4763 1.263 1.4793 1.4784 1.376 1.5608 1.5637 1.5449 1.5545 1.5487 1.1062 1.5548 1.5576 1.1091 1.5503 1.1079 1.1044 1.55 1.1062 1.1082 1.1024 1.1098 1.1084 1.1005 1.1074 1.1037 1.4212 1.4188 1.4105 1.0949 1.4139 1.0949 1.1019 1.1075 1.1098 1.4147 1.0959 1.4117 1.096 1.0956 1.1 1.1032 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 14 10 10 11 1 1 1 6 6 7 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 12 12 24 7 7 7 12 12 26 4 4 4 6 6 28 4 4 4 7 7 30 8 8 8 9 9 32 5 5 15 2 2 3 13 13 18 13 13 19 1 1 1 36 36 37 15 15 20 16 16 20 18 18 19 2 2 2 42 42 43 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 17 21 11 14 14 6 7 13 7 13 13 8 10 22 10 22 22 9 11 23 11 23 23 12 24 25 24 25 25 12 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 9 32 33 32 33 33 15 16 16 3 4 4 18 34 34 19 35 35 36 37 38 37 38 38 20 39 39 20 40 40 19 41 41 42 43 44 43 44 44 115.7694 114.0756 117.2592 118.7762 123.7558 103.6519 111.1952 107.1495 105.868 113.1809 115.2399 110.7212 109.6166 108.7807 113.4886 107.4563 106.5767 109.8137 110.8155 110.0912 112.517 107.5108 105.9622 114.0127 108.7582 107.4825 109.8352 109.12 107.407 113.412 108.3415 108.9144 108.842 110.0379 107.0872 111.7816 107.5159 109.4768 110.5836 109.6635 107.7115 112.5032 108.8807 108.2481 109.9324 109.5706 107.5687 111.8397 109.1951 110.1674 109.193 109.8428 106.4484 119.0131 123.1415 117.604 122.6008 111.494 125.9007 121.3821 119.502 119.0992 121.3142 120.2954 118.3853 105.2592 111.8914 112.1721 109.4163 108.9934 108.9985 120.2442 119.7433 120.0109 120.2852 119.644 120.0707 119.1466 120.4283 120.4227 104.6535 110.5608 110.7054 111.0286 110.9857 108.8755 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 5 5 5 21 21 14 14 14 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 1 1 6 6 7 7 5 5 5 10 10 10 22 22 22 5 5 5 8 8 8 22 22 22 5 5 5 11 11 11 23 23 23 5 5 5 9 9 9 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 16 16 5 5 15 15 13 13 34 34 13 13 35 35 15 15 39 39 16 16 40 1 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 17 17 17 14 14 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 13 36 37 38 3 4 42 43 44 6 28 29 6 28 29 7 30 31 7 30 31 2 3 2 3 8 10 22 8 10 22 8 10 22 9 11 23 9 11 23 9 11 23 15 16 15 16 15 16 12 24 25 12 24 25 12 24 25 4 28 29 4 28 29 4 28 29 12 26 27 12 26 27 12 26 27 4 30 31 4 30 31 4 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 18 34 18 34 19 35 19 35 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 180.0355 66.709 -60.0386 178.5019 59.7529 -63.1086 -0.1059 179.1675 179.2267 59.6089 -61.132 -47.7007 -169.2429 74.0136 137.3506 15.8084 -100.935 45.0782 -77.0406 166.3011 -140.2478 97.6334 -19.025 177.8408 -2.9149 3.2426 -177.513 -54.3362 179.7041 63.5296 62.7827 -63.177 -179.3515 -170.0637 63.9766 -52.198 47.7682 172.6897 -70.4172 -64.1574 60.7641 177.6571 169.939 -65.1395 51.7535 -65.6761 108.5391 47.9543 -137.8304 170.0064 -15.7783 -54.8923 -177.8211 66.1895 68.8715 -54.0573 -170.0467 -173.5639 63.5073 -52.4821 56.7918 176.5461 -64.8149 -67.5721 52.1822 170.8212 174.3531 -65.8926 52.7464 57.8324 -63.1192 -179.2755 -66.1029 172.9455 56.7893 177.6042 56.6526 -59.5036 -51.7717 69.75 -172.2359 71.6066 -166.8717 -48.8576 -171.1768 -49.6551 68.359 45.0998 166.0671 -77.3642 167.4398 -71.593 44.9757 -75.067 45.9002 162.4689 -46.6381 -167.6066 76.011 74.0312 -46.9373 -163.3196 -168.9086 70.123 -46.2594 176.215 -2.2889 1.6799 -176.824 -175.7913 3.3736 -1.4997 177.6652 -0.6439 179.8201 177.8659 -1.6701 0.2845 -179.8368 -178.8959 0.9828 -0.621 179.925 178.9137 -0.5403 0.7978 -179.7482 -179.0804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 266.18679999999983 AuxInfo=1/0/N:21,17,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,2,1/E:(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,13.3,16.3,19.1/rA:44OOO1NCCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.319437 0.000000 6.410518 2.286339 0.000000 4.278644 2.307848 2.328540 0.000000 1.437627 5.070624 5.134899 2.958982 0.000000 2.424364 4.770168 4.228065 2.515186 1.556784 0.000000 2.432086 4.119485 4.829331 2.524655 1.557215 2.470393 0.000000 2.857229 5.022891 4.570183 3.139325 2.561406 1.547393 2.944641 0.000000 2.851529 4.408417 5.162334 3.160657 2.557311 2.945971 1.548344 2.541739 0.000000 3.787674 3.667338 2.817834 1.464027 2.544517 1.538999 2.926245 2.550774 3.596977 0.000000 3.803826 2.729136 3.654650 1.468648 2.560362 2.929822 1.543226 3.577014 2.544210 2.509336 0.000000 3.376826 4.363476 4.547489 3.031354 3.034076 2.582240 2.578202 1.525931 1.525730 3.174394 3.147660 0.000000 2.347837 5.704076 5.693557 3.650020 1.535063 2.596480 2.628725 3.943163 3.961312 3.142171 3.199053 4.533348 0.000000 5.655960 1.370054 1.229811 1.402572 4.359490 3.752427 3.794961 4.132910 4.188927 2.470513 2.517041 3.857813 4.984336 0.000000 2.877194 6.852496 6.480689 4.688190 2.535227 3.159724 3.912638 4.517681 5.082498 3.819562 4.499870 5.437522 1.393235 5.969838 0.000000 3.445490 5.504888 5.858307 3.848368 2.535243 3.662719 2.929021 4.982425 4.454012 3.774112 3.091762 5.273044 1.393014 5.034171 2.416086 0.000000 1.420427 6.982874 7.417022 5.149006 2.361934 3.715120 2.876907 4.174643 3.412374 4.903242 4.309025 4.373644 2.729749 6.525671 3.314468 3.408806 0.000000 4.174987 7.693085 7.315802 5.670352 3.819794 4.464299 5.040546 5.882031 6.338015 4.868324 5.441967 6.774834 2.412953 6.853371 1.394799 2.789868 4.325354 0.000000 4.585233 6.521732 6.770758 4.998520 3.819904 4.833476 4.321915 6.246187 5.846270 4.832849 4.350485 6.643705 2.412851 6.055946 2.789706 1.395007 4.398132 2.415957 0.000000 4.878857 7.548093 7.446117 5.801475 4.321239 5.159413 5.205071 6.625801 6.659167 5.299532 5.380988 7.292806 2.786176 6.891162 2.415860 2.416200 4.784053 1.394742 1.394962 0.000000 7.725552 1.432118 2.683814 3.621581 6.477583 6.054913 5.543482 6.211777 5.717591 4.846782 4.156886 5.532192 7.078468 2.378395 8.178946 6.833521 8.411837 8.962284 7.754167 8.771603 0.000000 2.703075 5.703727 4.838697 3.426855 2.187887 1.097773 3.445660 2.127550 3.935659 2.146209 3.936510 3.478003 2.793006 4.570811 2.832362 4.039288 4.035855 4.096711 5.007700 5.030945 6.930143 0.000000 2.758042 4.695046 5.712171 3.415817 2.213089 3.458666 1.095724 3.950295 2.126479 3.922676 2.124022 3.475352 2.866087 4.601219 4.189395 2.808684 2.624316 5.156309 4.114193 5.125994 6.095161 4.337454 0.000000 3.877543 5.181029 4.318363 3.464085 3.511602 2.180071 3.906080 1.096883 3.469117 2.747517 4.253012 2.152923 4.759433 4.168353 5.195003 5.801626 5.235748 6.510636 7.004336 7.309244 6.201152 2.473218 4.956673 0.000000 2.562341 6.066803 5.659039 4.156114 2.839660 2.165826 3.441333 1.097577 2.920238 3.482284 4.395000 2.143531 4.186971 5.216712 4.569289 5.362090 3.865919 5.958367 6.586126 6.837492 7.277525 2.386644 4.290560 1.750210 0.000000 2.558252 5.497774 6.209164 4.174552 2.837821 3.438953 2.176179 2.921268 1.096662 4.407483 3.485766 2.142746 4.208785 5.266682 5.201317 4.808174 2.899420 6.469450 6.157966 6.876582 6.801629 4.259244 2.418749 3.917435 2.882724 0.000000 3.871774 4.140514 5.321973 3.498763 3.508930 3.911141 2.180492 3.468102 1.097127 4.283295 2.740420 2.150529 4.787840 4.262847 6.009294 5.033947 4.211099 7.195559 6.403712 7.363754 5.346637 4.950291 2.451114 4.260012 3.915318 1.746973 0.000000 4.587545 3.903369 2.443804 2.104033 3.497817 2.172624 3.883101 2.736182 4.268737 1.096055 3.417547 3.473619 4.142840 2.568580 4.627465 4.835553 5.816939 5.649341 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0.87989 0.16750 0.04522 0.14192 1.17437 0.81404 0.75287 0.53147 0.85890 0.88746 0.88225 0.07466 0.17841 0.13193 1.17438 0.81411 0.75530 0.52720 0.87155 0.88534 0.86913 0.15504 0.14308 0.04981 1.17429 0.81434 0.75141 0.65184 0.73748 0.93756 0.98542 0.07744 0.17919 0.19582 0.52012 0.24834 0.52265 0.25475 0.51890 0.27749 0.51651 0.25416 0.51829 0.26096 0.51904 0.27981 0.51312 0.23136 0.51973 0.23744 0.52522 0.23239 0.51498 0.23442 0.52006 0.27491 0.52045 0.24283 0.51884 0.22243 0.52608 0.22937 0.51791 0.24774 0.51678 0.25119 0.52207 0.27112 0.52070 0.24648 0.52150 0.24679 0.52055 0.24622 0.51691 0.25527 0.51492 0.24750 0.51496 0.24775 -1.5800 0.0933 -2.9535 3.3509 -118.8827 -124.1119 -122.4638 3.9330 -9.3604 4.2338 2.9367 -2.2924 -0.6443 3.9330 -9.3604 4.2338 10.4816 -25.4950 4.0088 -8.6194 -28.5813 -29.2874 -25.1823 4.5829 -17.1357 22.3014 -4504.2835 -2067.5466 -926.4791 -23.9882 -252.3303 30.9680 19.3450 -30.5226 21.0305 -1061.0148 -997.4191 -505.7817 59.9787 4.8761 24.4838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,17,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,2,1/E:(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,13.3,16.3,19.1/rA:44OOO1NCCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.310988 0.000000 6.348757 2.350717 0.000000 4.309201 2.307611 2.350857 0.000000 1.499315 5.036426 5.111943 2.951114 0.000000 2.405937 4.729477 4.145376 2.507389 1.560759 0.000000 2.527561 4.061600 4.798497 2.524800 1.563743 2.493171 0.000000 2.800208 4.923514 4.355932 3.131851 2.563098 1.554536 2.969718 0.000000 2.876961 4.305941 5.034209 3.175334 2.551666 2.969330 1.554813 2.567794 0.000000 3.798523 3.691252 2.842499 1.479292 2.541148 1.548700 2.949863 2.595027 3.653160 0.000000 3.896567 2.718600 3.701689 1.478436 2.569531 2.951342 1.557598 3.611995 2.588132 2.525366 0.000000 3.375558 4.200499 4.289608 3.014943 3.041915 2.604110 2.595173 1.550285 1.549962 3.229199 3.176873 0.000000 2.449618 5.702408 5.751708 3.625623 1.544894 2.592477 2.625309 3.948577 3.959495 3.091415 3.173016 4.543662 0.000000 5.607290 1.415687 1.262958 1.376006 4.306471 3.667828 3.737879 3.979319 4.082496 2.457936 2.517924 3.664168 4.973957 0.000000 3.048445 6.730015 6.350482 4.526709 2.556649 3.054363 3.927331 4.466163 5.107731 3.583411 4.410958 5.422763 1.421239 5.801811 0.000000 3.489766 5.839610 6.319977 4.131161 2.606988 3.822346 3.016995 5.114370 4.517350 4.005664 3.301095 5.404796 1.418808 5.392892 2.429326 0.000000 1.464252 7.154527 7.534973 5.334195 2.510151 3.782895 3.104987 4.173561 3.513595 5.033490 4.567238 4.438017 2.947746 6.655048 3.624765 3.494959 0.000000 4.322478 7.681665 7.330435 5.596853 3.867954 4.420120 5.092140 5.866668 6.390508 4.717302 5.418359 6.796601 2.469256 6.806374 1.410494 2.813893 4.602258 0.000000 4.646219 6.916599 7.308367 5.285069 3.903647 4.986393 4.428469 6.378426 5.930319 5.050274 4.561227 6.785304 2.469250 6.464551 2.812837 1.413865 4.500052 2.437211 0.000000 4.995610 7.768225 7.768190 5.925972 4.405456 5.235300 5.302989 6.702767 6.746396 5.353508 5.486652 7.393168 2.863225 7.103472 2.449729 2.450555 4.986118 1.414739 1.411740 0.000000 7.714667 1.476275 2.713274 3.642505 6.466647 6.008463 5.510355 6.057295 5.590189 4.882900 4.194734 5.299556 7.136087 2.426666 8.097376 7.269525 8.597790 9.017332 8.283931 9.104974 0.000000 2.648701 5.685782 4.786204 3.425373 2.184317 1.106170 3.464973 2.161450 3.966225 2.144665 3.951375 3.524935 2.768773 4.510881 2.675982 4.147158 4.033431 3.995505 5.104758 5.051219 6.910054 0.000000 2.871784 4.679063 5.731930 3.431960 2.206095 3.476699 1.109072 3.988449 2.164526 3.937488 2.146224 3.524180 2.830849 4.590003 4.223135 2.761496 2.895053 5.209167 4.112081 5.173449 6.121021 4.339968 0.000000 3.817302 5.080346 4.045645 3.453572 3.515470 2.179822 3.936958 1.107877 3.513828 2.785645 4.288373 2.190055 4.758176 3.997450 5.092060 5.964691 5.229808 6.449497 7.163828 7.378086 6.020497 2.501149 5.002664 0.000000 2.440174 5.965697 5.453335 4.145250 2.818765 2.160483 3.449577 1.104363 2.928859 3.513134 4.418834 2.178205 4.176485 5.069460 4.552928 5.406957 3.752651 5.951379 6.631876 6.870516 7.121223 2.406095 4.306586 1.782988 0.000000 2.518411 5.409031 6.066968 4.176603 2.790921 3.421436 2.173360 2.916809 1.106174 4.429664 3.523976 2.175648 4.172481 5.158204 5.234410 4.764915 2.886568 6.508639 6.138066 6.903167 6.685646 4.240885 2.450018 3.938138 2.851264 0.000000 3.910697 4.050312 5.229302 3.543653 3.510165 3.953653 2.182328 3.518099 1.108181 4.367245 2.796375 2.192604 4.784701 4.193909 6.034053 5.100100 4.329546 7.251524 6.495220 7.457223 5.226722 4.999523 2.478835 4.336206 3.945712 1.781026 0.000000 4.595154 3.891486 2.362333 2.094081 3.508313 2.194125 3.911589 2.797463 4.335388 1.102386 3.426133 3.537713 4.108630 2.497587 4.387637 5.078040 5.931754 5.481952 6.054275 6.231679 4.828258 2.523119 4.952330 2.532761 3.757020 5.123676 5.009492 0.000000 4.139934 4.217414 3.396506 2.124821 2.815952 2.187911 3.432440 3.539402 4.454660 1.109838 2.906500 4.255963 2.762893 3.055654 3.035793 3.553477 5.244927 3.943156 4.359157 4.526738 5.395206 2.425347 4.238123 3.759620 4.319569 5.166782 5.164843 1.786453 0.000000 4.291536 3.232368 4.205315 2.115396 2.893754 3.487709 2.198136 4.460747 3.531162 2.921313 1.108404 4.225778 2.920188 3.081607 4.137055 2.658549 4.789405 4.903600 3.740673 4.746413 4.647820 4.320548 2.409117 5.133713 5.208817 4.335777 3.741401 3.891974 2.875629 0.000000 4.693854 2.232718 3.873473 2.101380 3.517828 3.882986 2.187591 4.238272 2.745383 3.427102 1.100494 3.415598 4.202126 2.614610 5.487693 4.159412 5.236461 6.466219 5.384745 6.428625 3.634130 4.937724 2.524888 4.868020 5.058198 3.737569 2.499227 4.169485 3.897381 1.782142 0.000000 3.959126 4.999807 5.083720 4.079088 3.958985 3.532745 3.529130 2.181455 2.181144 4.266609 4.216340 1.107435 5.496838 4.570342 6.322105 6.376609 4.914594 7.716348 7.764103 8.359095 5.941263 4.313862 4.323226 2.595596 2.417533 2.419369 2.588159 4.440946 5.311664 5.279914 4.314449 0.000000 4.274557 3.295398 3.395294 2.544359 3.620429 3.002862 2.976779 2.191207 2.186761 3.077330 2.992351 1.103709 4.988609 2.816483 5.895964 5.744405 5.349666 7.218802 7.098737 7.749972 4.268506 3.973393 3.939319 2.439846 3.078887 3.076188 2.444787 3.215296 4.148233 4.077797 3.046110 1.771093 0.000000 2.958455 7.005210 6.327194 4.712335 2.739173 2.778343 4.267364 4.040590 5.194379 3.530698 4.844487 5.236973 2.179752 5.935235 1.094889 3.425568 3.810573 2.165726 3.907095 3.434788 8.323220 2.049891 4.749639 4.534257 4.005504 5.266531 6.215388 4.134459 3.153720 4.780673 5.927514 6.045165 5.767827 0.000000 3.747889 5.392636 6.272467 4.014315 2.837924 4.152288 2.646189 5.249884 4.119383 4.269082 2.865588 5.218066 2.186083 5.201753 3.431364 1.094854 3.608182 3.908230 2.160910 3.429999 6.821534 4.714082 2.098506 6.159185 5.604938 4.418519 4.493565 5.366967 4.004828 2.214069 3.504270 6.162222 5.499029 4.345136 0.000000 2.051182 8.072015 8.346914 6.239437 3.407609 4.450834 4.059864 4.602760 4.173251 5.840118 5.566468 4.941518 3.900245 7.532759 4.328992 4.531434 1.101850 5.261290 5.428906 5.761512 9.487783 4.553300 3.906114 5.600952 3.935954 3.344899 4.991121 6.643505 6.106042 5.860949 6.204283 5.215916 5.952178 4.317415 4.694014 0.000000 2.140078 7.513249 7.888587 5.636527 2.806630 4.181437 3.547192 4.895406 4.316549 5.273105 4.820875 5.272405 2.617908 6.999650 3.147401 2.920680 1.107522 3.851721 3.666736 4.087332 8.983991 4.305061 3.197410 5.913662 4.570625 3.850327 5.094964 6.235044 5.251451 4.789025 5.571011 5.871118 6.090870 3.556469 3.210653 1.803336 0.000000 2.145318 6.834787 7.546613 5.297067 2.837236 4.200474 2.828354 4.446088 3.098559 5.304853 4.308418 4.317198 3.422460 6.549901 4.391971 3.665225 1.109849 5.348504 4.767772 5.518607 8.260691 4.692995 2.337653 5.549508 4.154726 2.422615 3.686692 6.243424 5.602734 4.579672 4.773956 4.749029 5.175754 4.703642 3.437435 1.800510 1.805180 0.000000 5.039913 8.545028 7.963161 6.415515 4.729423 5.067792 6.059462 6.467140 7.279533 5.379591 6.389423 7.549514 3.456287 7.572387 2.173552 3.909737 5.370967 1.095925 3.433011 2.180252 9.834967 4.439008 6.242524 6.937588 6.479715 7.361076 8.193574 5.998505 4.580407 5.912688 7.458992 8.429227 7.985355 2.486830 5.004030 5.882765 4.635480 6.220287 0.000000 5.528999 7.284752 7.924010 5.922881 4.780132 5.929298 5.043587 7.277941 6.547062 5.891512 5.055100 7.529476 3.455396 7.015353 3.908719 2.175544 5.214512 3.433941 1.095963 2.178225 8.605650 6.138417 4.553020 8.089020 7.565014 6.768774 6.969838 6.907773 5.206985 4.125690 5.723986 8.505245 7.788876 5.002871 2.476509 6.148689 4.360672 5.312317 4.344173 0.000000 6.046967 8.676404 8.663358 6.915799 5.500910 6.296881 6.370260 7.777073 7.827558 6.346435 6.487360 8.485555 3.958851 8.036722 3.444189 3.445326 5.951517 2.184488 2.181724 1.095640 9.970289 6.055816 6.187302 8.421633 7.933181 7.973747 8.512738 7.178614 5.451250 5.674488 7.395774 9.454440 8.822636 4.339660 4.333095 6.667744 4.984705 6.480564 2.517800 2.515708 0.000000 8.234802 2.052084 3.784917 4.359532 7.016148 6.753317 5.881264 6.781726 5.927715 5.717845 4.590169 5.849768 7.669394 3.315519 8.739341 7.641983 8.976812 9.626953 8.643994 9.586810 1.100019 7.716705 6.329163 6.855213 7.803538 6.991194 5.378943 5.790686 6.204421 4.983758 3.816379 6.433873 4.867542 9.051849 7.057036 9.882671 9.359428 8.516358 10.505366 8.848610 10.432570 0.000000 8.247142 2.130782 2.678698 3.986012 6.912160 6.373586 6.117912 6.598261 6.385005 5.065474 4.694439 6.049244 7.405085 2.710399 8.245943 7.514923 9.176455 9.054415 8.396426 9.125343 1.103152 7.171046 6.745872 6.479189 7.692090 7.490848 6.133092 4.915786 5.403819 4.961969 4.301482 6.764791 5.031484 8.483471 7.164564 10.099162 9.469476 8.923803 9.811922 8.703589 9.920283 1.816004 0.000000 7.882113 2.132715 2.702599 3.987465 6.747437 6.108798 5.847716 5.905262 5.668856 5.089351 4.709389 5.120741 7.589196 2.724023 8.499997 7.892160 8.858415 9.521129 8.985357 9.745686 1.103320 6.985997 6.564859 5.720894 6.951858 6.733546 5.323238 4.855093 5.758122 5.339092 4.190809 5.605262 4.027867 8.594649 7.488835 9.666207 9.351533 8.549746 10.295858 9.395455 10.656096 1.815675 1.794931 0.000000 0.4983189 0.2235942 0.1904359 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= 249 250 251 252 252 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 75201 LenC2= 13538 LenP2D= 43712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.81D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 248 248 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -940.373321466733 -940.381476085820 -0.008154619086 -940.652886204083 -0.271410118263 -940.608518400022 0.044367804061 -940.760905404541 -0.152387004519 -940.774944221905 -0.014038817365 -940.775415462577 -0.000471240672 -940.775545675120 -0.000130212543 -940.775552259885 -0.000006584765 -940.775408756602 0.000143503284 -940.775409666014 -0.000000909413 -940.775409773849 -0.000000107834 -940.775410401629 -0.000000627780 -940.775410475189 -0.000000073560 -940.775410477490 -0.000000002301 -940.775410477834 -0.000000000344 -940.775410477906 -0.000000000072 -940.775410477894 0.000000000012 -940.775410478 18 9.373143905276e+02 -5.860039068029e+03 2.148962018917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.21633233e-01 3.67068632e-02 -1.16200778e+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 8 8 8 7 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 -0.002266528 0.023993543 0.016929816 -0.012027186 0.008390648 -0.031440007 0.019866168 -0.011825140 0.042922756 0.026463441 0.005746344 -0.003450879 0.011277926 -0.010480931 -0.000796519 0.002945703 0.005569767 -0.001003841 0.009579622 -0.010524509 0.001585513 -0.006122788 0.005142812 0.000687407 -0.003861249 0.002088755 -0.001181546 -0.005170627 -0.008804422 0.003126623 0.013292270 -0.000453071 -0.003133361 0.009406569 -0.000470783 0.001127045 0.036254674 0.003961580 -0.001855913 -0.043237103 0.019699705 -0.011107245 -0.004092842 0.001363064 0.011824342 -0.011889186 -0.009540246 -0.011444556 -0.023240475 0.026761467 -0.010829956 -0.007047699 0.001188234 0.007490141 -0.004037715 -0.007193302 -0.005638797 -0.007992238 -0.012686025 -0.000748722 0.015540191 -0.006803004 -0.000160618 -0.005393584 -0.004538081 0.003718711 -0.005869841 -0.003827926 -0.004881603 0.003207141 -0.002718363 0.006417678 -0.006104218 0.002560479 0.000200001 -0.006874137 0.003311290 -0.000754359 0.003541183 -0.002991354 -0.006302920 0.004825058 0.000727457 0.001418827 -0.009021171 -0.005726948 0.005702691 -0.013015549 -0.005542258 -0.006390243 0.005991943 0.002283086 -0.000684548 0.001344600 0.007199219 -0.000076301 0.004615951 -0.004876296 -0.000061937 0.001970449 0.006110923 0.002466094 0.009103348 0.004394245 -0.001627037 -0.002326607 0.006319474 0.002269671 -0.001436220 -0.010904642 -0.000659245 0.006052382 -0.003793493 -0.009132616 -0.004831123 -0.000131667 0.004675002 0.000252072 -0.004814862 -0.004674939 -0.004534089 -0.005301859 0.000245615 -0.002655392 0.001954881 -0.006702265 0.002526980 -0.005085762 0.005689373 0.004989896 0.000267970 0.006242668 0.043237103 0.010363519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.801030580154 -940.801052541330 -0.000021961176 -940.801052141255 0.000000400075 -940.801052664222 -0.000000522967 -940.801052694393 -0.000000030171 -940.801052699642 -0.000000005249 -940.801052700108 -0.000000000466 -940.801052700107 0.000000000001 -940.801052700161 -0.000000000054 -940.801052700 9 9.360923141521e+02 -5.820320902346e+03 2.129921792894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790047 -18.759397 -18.729629 -14.025562 -10.027138 -9.962106 -9.940302 -9.931290 -9.929795 -9.923983 -9.918753 -9.912771 -9.912386 -9.911672 -9.911397 -9.910416 -9.908523 -9.904041 -9.888267 -9.881554 -9.881085 -0.992894 -0.925796 -0.909984 -0.859364 -0.783743 -0.752669 -0.709706 -0.697744 -0.679703 -0.668347 -0.650284 -0.623699 -0.619802 -0.582788 -0.561831 -0.558265 -0.530513 -0.524007 -0.503601 -0.480365 -0.469068 -0.457510 -0.436216 -0.426528 -0.420498 -0.417049 -0.409396 -0.406919 -0.393253 -0.391557 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15.954011 15.955174 15.955923 15.955611 15.954142 15.957062 15.954074 15.956703 15.957419 15.958055 15.957427 2.405958 2.417598 2.742483 1.971906 1.517786 1.509767 1.417824 1.497394 1.604975 1.590261 1.614267 1.565679 1.555905 1.697138 1.481690 1.385639 1.487421 1.409074 1.470752 1.263023 1.487470 1.295724 1.191397 1.430702 1.396589 1.155575 1.354395 1.225145 1.233786 1.305470 1.541515 1.144408 1.297588 1.334503 1.260606 1.452559 1.271564 1.304313 1.330233 1.458498 1.101950 1.259987 1.418006 1.397465 1.418969 1.301276 2.026807 1.456118 1.453373 1.384802 1.799343 2.268149 1.158456 1.312409 2.432219 2.178543 1.937223 1.485079 1.388961 2.316719 1.974053 1.939170 1.194189 1.416881 1.458630 1.268214 1.357412 1.253283 1.332666 1.389327 1.221350 1.291080 1.357613 1.443289 1.333900 1.230345 1.413319 1.471173 1.202333 1.635746 1.617195 1.552928 1.235907 1.331518 1.388277 1.142007 1.355062 1.383203 1.318472 1.393072 1.391843 1.423398 1.300380 1.494243 1.264697 1.446198 1.522356 1.436597 1.688526 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3.707889 5.109299 5.375335 5.482605 57.408114 57.394137 57.411487 57.395773 57.396492 57.405307 57.408921 57.408716 57.406644 57.402978 57.386308 57.399662 57.401467 57.375371 57.394930 57.398574 57.381319 80.072583 105.847396 105.842051 105.840831 9.360923141521D+02 PT5512.700S Sun May 7 03:06:01 2017 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 O O O N 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 -0.266571 -0.282581 -0.278119 -0.161229 0.300645 -0.201174 -0.236802 -0.447082 -0.446669 -0.440155 -0.457818 -0.436238 0.377135 0.288880 -0.389717 -0.379574 -0.577090 -0.248707 -0.286370 -0.244941 -0.504786 0.231540 0.222593 0.203618 0.229325 0.220747 0.201148 0.255519 0.242829 0.242394 0.250605 0.205024 0.236718 0.258726 0.244551 0.234350 0.232027 0.206806 0.232825 0.231704 0.233231 0.227820 0.237575 0.237287 0.00000 -9.96211 -9.94030 -9.93129 -9.92980 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0.16126 0.05369 0.08747 0.04615 0.05505 0.12793 0.06885 -0.09064 0.02957 -0.02340 -0.09789 0.07472 -0.04127 0.02226 -0.00704 -0.12271 0.44040 0.42215 -0.00250 -0.00336 0.01258 -0.08511 -0.15437 -0.01859 -0.00446 0.00772 0.00492 -0.00245 -0.00275 -0.00402 0.00385 0.00505 -0.00017 0.00468 -0.00097 0.00148 -0.01496 0.06288 0.00301 -0.00016 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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 1.13241 0.85930 0.94147 0.94724 1.16141 1.10065 1.13845 0.33501 0.34420 0.33842 1.13237 0.85935 0.94655 0.89505 1.01959 1.27223 1.12988 0.23591 0.47246 0.35674 1.13251 0.85921 0.97019 0.85901 1.21665 1.09322 1.07582 0.39662 0.41404 0.28516 1.15913 0.83114 0.81576 0.68583 0.96096 1.18267 0.95291 0.06364 0.41943 0.07012 1.17450 0.81368 0.72990 0.61491 0.83755 0.74703 0.91159 -0.00356 -0.08041 -0.02051 1.17431 0.81397 0.71766 0.63752 0.88061 0.86088 0.87955 0.07155 0.02422 0.12646 1.17430 0.81400 0.71393 0.65050 0.86447 0.86219 0.89478 0.06988 0.03091 0.13540 1.17428 0.81419 0.72076 0.65721 0.89298 0.88037 0.88668 0.12256 0.14608 0.13822 1.17429 0.81415 0.72002 0.66419 0.89521 0.87438 0.88650 0.12325 0.13354 0.14565 1.17429 0.81416 0.72732 0.66929 0.88782 0.91505 0.83981 0.13057 0.15739 0.11914 1.17429 0.81414 0.72585 0.68815 0.92199 0.91688 0.80407 0.13093 0.16115 0.10294 1.17428 0.81423 0.72125 0.63374 0.89170 0.92086 0.84619 0.19027 0.18231 0.05438 1.17439 0.81381 0.74882 0.46088 0.84486 0.84286 0.89685 0.02820 -0.02030 -0.21209 1.17448 0.81431 0.79589 0.14143 0.85561 0.80027 0.82304 0.05368 0.16955 0.06665 1.17437 0.81398 0.75140 0.55807 0.84737 0.85932 0.90875 0.10874 0.16167 0.18851 1.17437 0.81398 0.75006 0.55817 0.85729 0.85104 0.91076 0.16557 0.12804 0.20431 1.17434 0.81430 0.74485 0.68714 0.86110 0.96062 0.81475 0.14981 0.21552 0.11747 1.17441 0.81411 0.75336 0.54349 0.85319 0.84560 0.90744 0.15363 0.09594 0.11267 1.17441 0.81409 0.75288 0.54127 0.84452 0.85257 0.90973 0.09656 0.17506 0.09709 1.17442 0.81415 0.75527 0.54364 0.85525 0.85663 0.89018 0.17774 0.16796 0.00688 1.17437 0.81433 0.75148 0.66410 0.69362 0.95520 0.97720 0.06746 0.19853 0.19328 0.51788 0.26033 0.51806 0.27467 0.51421 0.28943 0.51219 0.25902 0.51387 0.27403 0.51451 0.29149 0.50906 0.23759 0.51331 0.24517 0.51590 0.24596 0.51057 0.23719 0.51545 0.28624 0.51753 0.24780 0.51660 0.24745 0.51961 0.24473 0.51359 0.25634 0.51156 0.25845 0.51445 0.28506 0.51604 0.25675 0.51627 0.25671 0.51565 0.25378 0.51387 0.26279 0.51057 0.24967 0.51080 0.25186 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 O O O N 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 -0.298554 -0.320120 -0.302415 -0.141592 0.275341 -0.186734 -0.210354 -0.433336 -0.431177 -0.434842 -0.440402 -0.429209 0.421713 0.305094 -0.372176 -0.413579 -0.539888 -0.253836 -0.258186 -0.242131 -0.489568 0.221787 0.207269 0.196362 0.228791 0.212105 0.193994 0.253353 0.241519 0.238139 0.252242 0.198314 0.234668 0.235945 0.235661 0.230076 0.229984 0.200491 0.227213 0.227019 0.230568 0.223341 0.239769 0.237339 0.00000 -8.29444285e-01 -2.30201326e-02 -1.14619606e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1082 -0.0585 -2.9133 3.5966 -119.6237 -124.3897 -122.3901 4.1640 -8.8860 2.1871 2.5108 -2.2552 -0.2556 4.1640 -8.8860 2.1871 10.4008 -16.3006 3.4138 -14.8452 -32.6052 -33.3334 -33.8016 0.6679 -11.6409 17.5725 -4725.2099 -1989.1360 -975.1451 -54.9376 -281.1809 -39.0165 27.7252 -86.0999 47.7877 -1060.5420 -1052.9422 -498.5822 49.3243 7.5506 17.3777 0 -940.8010527 4.479E-9 4.23E-5 1.8667287,-1.6767162,-0.1900126,3.0958607,-6.6065548,1.6260803 C01 [X(C17H23N1O3)] -0.8294443 -0.0230201 -1.1461961 @ 0.000141491 0.000004718 0.000041764 -0.000079518 0.000005470 -0.000061007 -0.000004729 -0.000007145 0.000010527 0.000044032 -0.000065704 0.000027745 -0.000090308 -0.000060498 0.000042074 0.000030811 0.000018073 0.000030528 -0.000037179 0.000137538 -0.000011440 -0.000046713 -0.000059061 0.000015338 -0.000014706 -0.000049054 -0.000092532 0.000001896 0.000019903 0.000062844 -0.000019923 -0.000090307 0.000006956 0.000007857 0.000033290 -0.000001519 0.000047122 -0.000029297 -0.000145946 -0.000023941 0.000030125 0.000021343 -0.000085465 -0.000028517 0.000098788 0.000073330 0.000071458 0.000062960 -0.000083648 -0.000031297 -0.000140072 0.000039192 0.000078035 0.000029122 -0.000035681 -0.000048998 0.000026757 0.000003627 -0.000019349 -0.000047339 0.000099738 -0.000026729 0.000013482 0.000005246 0.000019226 -0.000018853 -0.000000664 -0.000015648 0.000003866 0.000012560 0.000022964 -0.000023983 0.000000500 0.000012938 -0.000004865 -0.000015668 -0.000012365 0.000010750 -0.000018419 0.000003698 0.000034776 -0.000001019 -0.000009048 -0.000036794 -0.000006238 0.000020771 -0.000018814 0.000034505 -0.000000966 -0.000002590 -0.000017163 0.000017882 -0.000026306 0.000007518 -0.000010596 0.000012266 -0.000004609 0.000017823 -0.000004838 0.000024039 0.000020484 -0.000014788 0.000001090 -0.000005051 0.000001952 0.000006499 0.000005338 0.000018098 0.000030260 0.000024156 0.000027407 0.000022789 0.000004199 0.000033902 0.000002951 -0.000014547 0.000000878 -0.000012624 0.000011938 0.000007443 -0.000001550 0.000002368 0.000012592 -0.000021012 0.000000049 0.000007176 -0.000005615 0.000008245 -0.000003773 -0.000010664 -0.000006511 -0.000005876 266.18679999999983 AuxInfo=1/0/N:21,17,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,2,1/E:(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,13.3,16.3,19.1/rA:44OOO1NCCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000040573 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,17,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,2,1/E:(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,13.3,16.3,19.1/rA:44OOO1NCCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13234.inp" -scrdir="/scratch/" chk=000040573-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040573 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000316 0.000067 0.023466 0.004917 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.982812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1813.5057401609 256 596 256 78 78 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,17,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,2,1/E:(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,13.3,16.3,19.1/rA:44OOO1NCCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.310987 0.000000 6.348757 2.350717 0.000000 4.309200 2.307611 2.350857 0.000000 1.499315 5.036426 5.111942 2.951113 0.000000 2.405937 4.729477 4.145376 2.507389 1.560759 0.000000 2.527561 4.061600 4.798498 2.524801 1.563744 2.493172 0.000000 2.800208 4.923514 4.355932 3.131850 2.563098 1.554535 2.969718 0.000000 2.876961 4.305941 5.034210 3.175335 2.551666 2.969330 1.554813 2.567794 0.000000 3.798523 3.691252 2.842499 1.479291 2.541147 1.548700 2.949864 2.595026 3.653161 0.000000 3.896567 2.718600 3.701688 1.478435 2.569531 2.951342 1.557599 3.611995 2.588133 2.525366 0.000000 3.375558 4.200499 4.289608 3.014943 3.041914 2.604110 2.595173 1.550285 1.549962 3.229198 3.176873 0.000000 2.449618 5.702408 5.751709 3.625623 1.544895 2.592477 2.625310 3.948576 3.959496 3.091416 3.173016 4.543662 0.000000 5.607290 1.415687 1.262958 1.376007 4.306471 3.667829 3.737880 3.979319 4.082497 2.457936 2.517924 3.664169 4.973958 0.000000 3.048445 6.730015 6.350483 4.526709 2.556649 3.054363 3.927331 4.466163 5.107731 3.583411 4.410959 5.422762 1.421239 5.801811 0.000000 3.489767 5.839610 6.319977 4.131162 2.606989 3.822347 3.016996 5.114370 4.517350 4.005664 3.301096 5.404796 1.418809 5.392893 2.429327 0.000000 1.464252 7.154526 7.534973 5.334194 2.510151 3.782895 3.104987 4.173560 3.513595 5.033489 4.567238 4.438016 2.947746 6.655048 3.624765 3.494959 0.000000 4.322478 7.681665 7.330435 5.596852 3.867954 4.420120 5.092140 5.866667 6.390508 4.717301 5.418358 6.796600 2.469255 6.806373 1.410493 2.813893 4.602258 0.000000 4.646220 6.916598 7.308368 5.285070 3.903648 4.986393 4.428469 6.378425 5.930320 5.050274 4.561227 6.785304 2.469250 6.464551 2.812837 1.413865 4.500052 2.437211 0.000000 4.995610 7.768225 7.768190 5.925972 4.405456 5.235299 5.302988 6.702767 6.746396 5.353508 5.486652 7.393168 2.863224 7.103472 2.449729 2.450554 4.986117 1.414740 1.411739 0.000000 7.714666 1.476275 2.713274 3.642506 6.466647 6.008463 5.510355 6.057295 5.590190 4.882900 4.194734 5.299557 7.136088 2.426666 8.097376 7.269526 8.597790 9.017332 8.283931 9.104974 0.000000 2.648701 5.685782 4.786204 3.425373 2.184317 1.106170 3.464973 2.161450 3.966225 2.144665 3.951375 3.524935 2.768774 4.510882 2.675982 4.147159 4.033431 3.995505 5.104758 5.051219 6.910054 0.000000 2.871784 4.679063 5.731930 3.431960 2.206095 3.476699 1.109071 3.988449 2.164526 3.937488 2.146225 3.524179 2.830849 4.590003 4.223135 2.761497 2.895053 5.209167 4.112081 5.173448 6.121021 4.339968 0.000000 3.817302 5.080347 4.045645 3.453571 3.515470 2.179823 3.936958 1.107877 3.513829 2.785645 4.288373 2.190055 4.758176 3.997450 5.092061 5.964692 5.229808 6.449497 7.163829 7.378086 6.020497 2.501150 5.002664 0.000000 2.440173 5.965697 5.453334 4.145249 2.818765 2.160483 3.449577 1.104363 2.928859 3.513134 4.418834 2.178204 4.176486 5.069460 4.552928 5.406958 3.752651 5.951379 6.631877 6.870516 7.121223 2.406095 4.306585 1.782989 0.000000 2.518411 5.409030 6.066968 4.176603 2.790921 3.421436 2.173360 2.916809 1.106173 4.429663 3.523977 2.175648 4.172482 5.158204 5.234410 4.764915 2.886568 6.508639 6.138066 6.903167 6.685646 4.240885 2.450018 3.938138 2.851263 0.000000 3.910697 4.050311 5.229302 3.543653 3.510165 3.953653 2.182328 3.518099 1.108181 4.367245 2.796375 2.192605 4.784702 4.193909 6.034054 5.100100 4.329546 7.251524 6.495220 7.457223 5.226722 4.999524 2.478835 4.336207 3.945712 1.781027 0.000000 4.595153 3.891486 2.362333 2.094081 3.508313 2.194125 3.911590 2.797463 4.335388 1.102386 3.426132 3.537712 4.108630 2.497587 4.387637 5.078041 5.931753 5.481952 6.054275 6.231680 4.828258 2.523119 4.952330 2.532761 3.757020 5.123676 5.009491 0.000000 4.139934 4.217414 3.396507 2.124821 2.815951 2.187911 3.432441 3.539401 4.454660 1.109838 2.906500 4.255963 2.762893 3.055654 3.035793 3.553478 5.244927 3.943156 4.359157 4.526738 5.395206 2.425347 4.238122 3.759620 4.319569 5.166782 5.164843 1.786453 0.000000 4.291536 3.232368 4.205314 2.115396 2.893754 3.487709 2.198137 4.460746 3.531163 2.921312 1.108404 4.225778 2.920189 3.081607 4.137055 2.658550 4.789405 4.903600 3.740674 4.746413 4.647820 4.320548 2.409117 5.133713 5.208817 4.335778 3.741401 3.891973 2.875629 0.000000 4.693854 2.232717 3.873473 2.101381 3.517828 3.882986 2.187591 4.238271 2.745384 3.427102 1.100494 3.415598 4.202127 2.614610 5.487693 4.159413 5.236461 6.466219 5.384745 6.428625 3.634130 4.937725 2.524888 4.868020 5.058197 3.737569 2.499227 4.169485 3.897381 1.782143 0.000000 3.959126 4.999807 5.083719 4.079088 3.958984 3.532746 3.529130 2.181455 2.181143 4.266609 4.216340 1.107435 5.496838 4.570342 6.322105 6.376609 4.914593 7.716347 7.764103 8.359095 5.941263 4.313862 4.323225 2.595596 2.417533 2.419368 2.588159 4.440946 5.311664 5.279914 4.314449 0.000000 4.274556 3.295399 3.395295 2.544358 3.620428 3.002862 2.976779 2.191206 2.186761 3.077331 2.992351 1.103708 4.988610 2.816484 5.895964 5.744405 5.349666 7.218802 7.098738 7.749972 4.268507 3.973393 3.939319 2.439846 3.078886 3.076187 2.444786 3.215297 4.148233 4.077798 3.046110 1.771093 0.000000 2.958455 7.005211 6.327195 4.712335 2.739174 2.778343 4.267365 4.040590 5.194379 3.530698 4.844487 5.236972 2.179752 5.935235 1.094890 3.425569 3.810572 2.165726 3.907095 3.434789 8.323221 2.049891 4.749639 4.534258 4.005504 5.266531 6.215388 4.134459 3.153721 4.780673 5.927514 6.045165 5.767828 0.000000 3.747889 5.392636 6.272467 4.014315 2.837924 4.152288 2.646189 5.249884 4.119383 4.269082 2.865588 5.218066 2.186083 5.201753 3.431364 1.094853 3.608182 3.908230 2.160910 3.429999 6.821534 4.714082 2.098505 6.159185 5.604937 4.418519 4.493565 5.366967 4.004828 2.214069 3.504270 6.162221 5.499028 4.345136 0.000000 2.051183 8.072015 8.346914 6.239437 3.407610 4.450835 4.059864 4.602761 4.173251 5.840119 5.566469 4.941518 3.900245 7.532760 4.328992 4.531435 1.101851 5.261290 5.428907 5.761512 9.487783 4.553301 3.906114 5.600953 3.935954 3.344899 4.991122 6.643505 6.106042 5.860950 6.204283 5.215916 5.952178 4.317415 4.694014 0.000000 2.140078 7.513248 7.888587 5.636526 2.806630 4.181437 3.547192 4.895406 4.316549 5.273105 4.820875 5.272405 2.617908 6.999650 3.147400 2.920679 1.107522 3.851721 3.666736 4.087331 8.983991 4.305061 3.197410 5.913662 4.570625 3.850327 5.094964 6.235044 5.251451 4.789025 5.571012 5.871117 6.090869 3.556469 3.210653 1.803337 0.000000 2.145318 6.834787 7.546613 5.297067 2.837237 4.200474 2.828354 4.446088 3.098559 5.304853 4.308419 4.317199 3.422461 6.549902 4.391972 3.665225 1.109849 5.348504 4.767773 5.518607 8.260692 4.692996 2.337653 5.549509 4.154726 2.422615 3.686692 6.243425 5.602734 4.579673 4.773956 4.749029 5.175754 4.703642 3.437435 1.800510 1.805180 0.000000 5.039913 8.545027 7.963161 6.415515 4.729424 5.067792 6.059462 6.467139 7.279533 5.379591 6.389423 7.549514 3.456287 7.572386 2.173552 3.909737 5.370967 1.095925 3.433010 2.180252 9.834966 4.439008 6.242524 6.937588 6.479715 7.361076 8.193574 5.998505 4.580406 5.912688 7.458992 8.429227 7.985355 2.486830 5.004030 5.882765 4.635480 6.220287 0.000000 5.528999 7.284751 7.924010 5.922881 4.780132 5.929298 5.043586 7.277940 6.547062 5.891512 5.055100 7.529475 3.455396 7.015353 3.908719 2.175543 5.214512 3.433942 1.095963 2.178225 8.605649 6.138417 4.553020 8.089020 7.565014 6.768774 6.969837 6.907773 5.206985 4.125690 5.723986 8.505245 7.788876 5.002871 2.476509 6.148689 4.360672 5.312317 4.344173 0.000000 6.046967 8.676404 8.663358 6.915799 5.500911 6.296881 6.370260 7.777072 7.827558 6.346435 6.487360 8.485555 3.958851 8.036722 3.444189 3.445326 5.951517 2.184488 2.181724 1.095640 9.970289 6.055816 6.187303 8.421633 7.933182 7.973747 8.512738 7.178614 5.451250 5.674488 7.395774 9.454440 8.822636 4.339660 4.333095 6.667745 4.984705 6.480565 2.517800 2.515709 0.000000 8.234802 2.052084 3.784917 4.359532 7.016147 6.753317 5.881265 6.781726 5.927715 5.717845 4.590169 5.849768 7.669394 3.315519 8.739341 7.641984 8.976811 9.626953 8.643995 9.586810 1.100019 7.716705 6.329163 6.855212 7.803537 6.991194 5.378942 5.790686 6.204422 4.983758 3.816379 6.433873 4.867542 9.051850 7.057036 9.882671 9.359428 8.516358 10.505366 8.848610 10.432570 0.000000 8.247142 2.130782 2.678698 3.986012 6.912159 6.373585 6.117913 6.598261 6.385006 5.065474 4.694438 6.049244 7.405085 2.710398 8.245943 7.514923 9.176454 9.054414 8.396426 9.125343 1.103152 7.171046 6.745872 6.479189 7.692089 7.490848 6.133092 4.915786 5.403819 4.961968 4.301482 6.764791 5.031485 8.483471 7.164564 10.099163 9.469476 8.923803 9.811921 8.703589 9.920282 1.816004 0.000000 7.882113 2.132715 2.702598 3.987465 6.747437 6.108798 5.847717 5.905262 5.668857 5.089351 4.709389 5.120741 7.589196 2.724023 8.499997 7.892161 8.858415 9.521128 8.985357 9.745686 1.103321 6.985997 6.564859 5.720893 6.951857 6.733545 5.323237 4.855092 5.758122 5.339092 4.190809 5.605262 4.027868 8.594650 7.488835 9.666207 9.351532 8.549747 10.295858 9.395454 10.656096 1.815676 1.794931 0.000000 C17H23NO3 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 0 266.18679999999983 AuxInfo=1/0/N:21,17,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,2,1/E:(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,13.3,16.3,19.1/rA:44OOO1NCCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4983189 0.2235942 0.1904360 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= 75201 LenC2= 13538 LenP2D= 43712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.81D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -940.420090563771 -940.380295520380 0.039795043391 -940.655123238305 -0.274827717925 -940.608491189767 0.046632048539 -940.770543321010 -0.162052131243 -940.800343300553 -0.029799979543 -940.800824533641 -0.000481233088 -940.801034774599 -0.000210240958 -940.801046967991 -0.000012193392 -940.801049991091 -0.000003023099 -940.801030233307 0.000019757783 -940.801031029281 -0.000000795973 -940.801030867740 0.000000161540 -940.801031115155 -0.000000247415 -940.801031122216 -0.000000007061 -940.801031122536 -0.000000000320 -940.801031122564 -0.000000000028 -940.801031122570 -0.000000000006 -940.801031123 18 9.360923641803e+02 -5.820320784973e+03 2.129921649509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589887. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.55D+02 6.61D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 8.13D+01 2.22D+00. 132 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.62D-01 4.93D-02. 132 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 6.65D-05 6.85D-04. 76 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 9.45D-09 1.11D-05. 6 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.09D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 6.85D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 613 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.938 18.341 178.249 -5.491 4.499 172.210 337.476 38.344 296.953 -9.293 19.472 349.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5184.800S Sun May 7 03:27:48 2017 -18.79005 -18.75940 -18.72963 -14.02556 -10.02714 -9.96210 -9.94030 -9.93129 -9.92979 -9.92398 -9.91875 -9.91277 -9.91239 -9.91167 -9.91140 -9.91041 -9.90852 -9.90404 -9.88828 -9.88156 -9.88109 -0.99290 -0.92580 -0.90999 -0.85936 -0.78374 -0.75267 -0.70971 -0.69775 -0.67970 -0.66835 -0.65029 -0.62370 -0.61980 -0.58279 -0.56183 -0.55827 -0.53051 -0.52401 -0.50360 -0.48036 -0.46907 -0.45751 -0.43622 -0.42653 -0.42050 -0.41705 -0.40940 -0.40692 -0.39325 -0.39156 -0.38218 -0.37996 -0.37588 -0.37334 -0.36868 -0.36200 -0.35883 -0.35190 -0.34001 -0.33006 -0.32586 -0.32052 -0.31249 -0.30957 -0.30271 -0.29486 -0.29369 -0.28048 -0.26679 -0.26274 -0.24521 -0.23783 -0.23261 -0.23067 -0.21319 -0.20313 -0.19184 -0.05019 -0.04406 0.00423 0.04588 0.05820 0.06731 0.08214 0.08714 0.09227 0.09498 0.10233 0.10836 0.11446 0.11745 0.12292 0.12526 0.12856 0.13076 0.13239 0.14272 0.14647 0.15733 0.16095 0.16339 0.17068 0.17238 0.17459 0.17988 0.18256 0.18382 0.18773 0.19392 0.19588 0.20584 0.20822 0.21237 0.21615 0.21904 0.22771 0.23002 0.23452 0.23702 0.24669 0.25315 0.26337 0.26437 0.26761 0.27492 0.28156 0.28436 0.28758 0.29435 0.30414 0.31139 0.31666 0.32010 0.32665 0.33385 0.34065 0.34715 0.35573 0.35702 0.36465 0.37122 0.37840 0.38512 0.38982 0.40500 0.40715 0.41126 0.42263 0.42781 0.43549 0.44087 0.44875 0.45909 0.46910 0.47398 0.47841 0.48635 0.49390 0.49830 0.50704 0.51630 0.52014 0.54684 0.54778 0.56953 0.57964 0.58376 0.60136 0.60577 0.61711 0.62278 0.63694 0.66264 0.67157 0.69216 0.71462 0.71961 0.73672 0.74425 0.75929 0.78701 0.81214 0.82399 0.84194 0.84946 0.87074 0.88649 0.88951 0.90453 0.91312 0.93464 0.94008 0.95006 0.95938 0.96677 0.97782 0.99074 1.01685 1.02860 1.03198 1.03990 1.05420 1.06397 1.07349 1.08006 1.08371 1.09436 1.09860 1.12520 1.13113 1.13579 1.14802 1.16092 1.18622 1.19325 1.20578 1.21555 1.23865 1.24728 1.25441 1.28567 1.31721 1.32903 1.35771 1.38814 1.40994 1.42138 1.47663 1.52208 1.57443 1.61912 1.69268 1.74188 1.82354 22.33407 22.40168 22.50349 22.52043 22.53978 22.55662 22.56884 22.58203 22.61659 22.64675 22.66794 22.68178 22.69406 22.70129 22.73154 22.73869 22.78213 31.52885 41.52744 41.57151 41.60036 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 O O O N 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 -0.298532 -0.320094 -0.302396 -0.141580 0.275456 -0.186649 -0.210397 -0.433462 -0.431169 -0.434840 -0.440376 -0.429341 0.421619 0.305043 -0.372221 -0.413573 -0.539860 -0.253789 -0.258208 -0.242147 -0.489577 0.221810 0.207290 0.196391 0.228832 0.212130 0.193982 0.253361 0.241508 0.238121 0.252244 0.198334 0.234726 0.235965 0.235650 0.230074 0.229950 0.200478 0.227192 0.227021 0.230567 0.223348 0.239775 0.237342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.298532 -0.320094 -0.302396 -0.141580 0.275456 0.035160 -0.003107 -0.008239 -0.025056 0.060029 0.049989 0.003718 0.421619 0.305043 -0.136256 -0.177924 0.120643 -0.026596 -0.031187 -0.011580 0.210890 0.00000 -8.50829072e-01 2.62813500e-02 -1.13037011e+00 2.22938030e+02 1.83406309e+01 1.78248590e+02 -5.49050494e+00 4.49899809e+00 1.72209760e+02 -15.3173 -7.0213 -0.0008 -0.0006 -0.0002 8.8407 28.1658 50.4192 64.5388 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0980 50.4118 64.5257 73.9950 85.4128 101.9613 118.1196 132.6534 142.6994 162.3814 185.0520 206.7678 223.2102 239.1942 275.9291 289.5254 298.8680 307.7306 319.8368 334.6626 378.8877 404.1767 406.7966 427.3763 468.3162 483.5476 507.7677 550.6006 571.5953 614.9374 621.3885 648.5180 664.4417 693.4427 707.2452 733.9794 766.3714 785.0843 814.3513 818.4929 854.5082 861.5148 875.7429 892.3558 912.1732 927.2992 962.8033 971.4951 979.9645 982.6716 990.9720 992.2412 997.2817 1001.9849 1019.8150 1032.2341 1056.5109 1076.9552 1090.9114 1102.9149 1113.2223 1117.7685 1119.5915 1120.2202 1145.1613 1154.3429 1162.9229 1173.9710 1191.5126 1199.5752 1206.6029 1225.6669 1234.2079 1261.3904 1262.8130 1287.7950 1293.9488 1312.8153 1322.8471 1336.9443 1342.7008 1358.1093 1363.8671 1367.3644 1370.7608 1377.7618 1395.1115 1428.6908 1433.7423 1437.9098 1448.5405 1453.6169 1460.1999 1463.6509 1470.6345 1476.7120 1479.7183 1483.1144 1483.8286 1494.6793 1587.8866 1609.8001 1643.7523 2943.0088 2964.5523 2970.4603 2978.6478 2985.9098 2991.1620 2999.2841 3003.8149 3019.9239 3026.3017 3035.7329 3052.2377 3073.2337 3078.1694 3094.3961 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