Gaussian 09 GINC-KIMIK2028 CBGUSER 000232930 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.2295999999998 0 1 AuxInfo=1/0/N:25,24,9,10,14,23,22,20,21,13,18,7,16,5,12,15,6,11,8,19,17,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:52OOON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s5;s5;s4s7;s11;s8s12;s12;;s4s15;s2;s15s17;s3s17;s15;s19s20;s2;s3;s22;s23;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s16;s1;s18;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3842.inp" -scrdir="/scratch/" chk=000232930.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232930 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 R53 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 8 39 17 22 19 23 11 16 6 9 10 26 7 8 11 27 13 28 29 30 31 32 33 12 13 14 34 35 36 37 16 18 20 38 18 19 40 21 21 41 42 24 43 44 25 45 46 47 48 49 50 51 52 1.3765 1.0027 1.3723 1.4664 1.3696 1.466 1.4295 1.2969 1.5131 1.5327 1.5325 1.1305 1.3975 1.409 1.4054 1.0905 1.402 1.0957 1.0951 1.0963 1.0966 1.0948 1.0961 1.4221 1.3963 1.4907 1.0886 1.1005 1.1036 1.0962 1.4804 1.415 1.3944 1.1037 1.3861 1.4373 1.0905 1.3898 1.4068 1.0886 1.0855 1.5161 1.1033 1.1033 1.5161 1.1031 1.1031 1.0951 1.0993 1.0993 1.095 1.0996 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 8 17 19 11 6 6 6 9 9 10 5 5 7 6 6 11 1 1 6 5 5 5 28 28 29 5 5 5 31 31 32 4 4 7 11 11 13 8 8 12 12 12 12 35 35 36 16 16 18 4 4 15 2 2 18 15 15 17 3 3 17 15 15 21 19 19 20 2 2 2 24 24 43 3 3 3 25 25 45 22 22 22 47 47 48 23 23 23 50 50 51 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 39 22 23 16 9 10 26 10 26 26 7 8 8 11 27 27 6 13 13 28 29 30 29 30 30 31 32 33 32 33 33 7 12 12 13 14 14 12 34 34 35 36 37 36 37 37 18 20 20 15 38 38 18 19 19 17 40 40 17 21 21 21 41 41 20 42 42 24 43 44 43 44 44 25 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 111.0115 117.1993 117.4739 121.1737 110.9807 110.8949 108.0348 111.541 107.5896 107.6181 122.0118 120.6228 117.3652 121.23 119.1604 119.6 122.6035 114.8214 122.5751 111.736 111.3605 111.2599 107.2913 107.1113 107.8573 111.2426 111.4516 111.7619 107.8922 106.8963 107.3638 121.776 117.614 120.4191 118.8203 120.8533 120.3179 119.5851 119.0202 121.3941 110.9102 111.0023 113.0204 106.2007 107.7361 107.6597 120.9388 118.996 120.0647 120.159 125.3611 114.4774 126.6336 113.3326 120.0338 119.7015 118.5463 121.7515 113.406 126.7621 119.832 120.7433 120.6678 118.5885 119.6246 121.3121 119.0633 102.7398 108.51 108.5359 112.9274 112.9316 110.7315 102.7248 108.5275 108.5171 112.8768 112.8803 110.8422 111.448 111.1294 111.1227 108.3021 108.2954 106.3468 111.5433 111.1221 111.1172 108.3069 108.3011 106.245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 22 22 17 17 17 23 23 19 19 19 16 16 11 11 9 9 10 10 26 26 6 6 6 10 10 10 26 26 26 6 6 6 9 9 9 26 26 26 5 5 8 8 5 5 7 7 6 6 27 27 1 1 6 6 4 4 7 7 11 11 14 14 11 11 11 13 13 13 18 18 20 20 16 16 20 20 16 16 18 18 2 2 19 19 2 2 18 18 3 3 17 17 15 15 41 41 2 2 2 43 43 43 44 44 44 3 3 3 45 45 45 46 46 46 1 1 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 8 8 17 17 22 22 22 19 19 23 23 23 11 11 16 16 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 6 13 18 19 24 43 44 17 21 25 45 46 7 12 15 38 7 8 7 8 7 8 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 27 11 27 1 13 1 13 4 12 4 12 12 34 12 34 13 14 13 14 8 34 8 34 35 36 37 35 36 37 4 38 4 38 17 40 17 40 21 41 21 41 15 40 15 40 3 21 3 21 20 42 20 42 19 42 19 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -0.3783 179.6204 0.4196 -179.633 179.7368 -60.4695 59.9267 179.8009 -0.2407 -179.871 -60.1352 60.3938 -48.8142 136.1899 178.9404 -1.6549 62.0532 -118.1331 -62.5101 117.3036 179.7787 -0.4076 -65.6014 174.4314 54.0682 58.5953 -61.372 178.2649 176.4025 56.4353 -63.9279 -54.3459 -174.8037 65.0563 -178.5909 60.9513 -59.1887 63.6191 -56.8387 -176.9787 179.3972 0.5223 -0.4223 -179.2972 0.5227 -179.4759 -179.6552 0.3462 -174.9446 -0.0867 3.9255 178.7833 -179.7468 -0.0301 0.2519 179.9686 175.7556 -5.3037 0.6885 179.6292 -0.7612 179.5289 -179.7078 0.5824 -71.9991 45.8151 166.8921 106.9258 -135.26 -14.1831 -12.4688 168.0646 167.7759 -11.6907 -179.7129 0.5784 0.0398 -179.6689 179.8347 -0.4059 0.0771 179.8365 179.8549 -0.446 -0.0893 179.6097 0.0338 -179.9278 179.9851 0.0235 -179.8639 0.1601 0.0921 -179.8839 -0.1429 179.8336 -179.9072 0.0693 179.86 -59.2405 58.9736 63.1783 -175.9222 -57.7081 -63.4258 57.4737 175.6878 -179.9617 -58.9956 59.083 63.3683 -175.6656 -57.587 -63.3022 57.6638 175.7424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 312 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= 20910 NPrTT= 105717 LenC2= 16119 LenP2D= 48457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.20D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00234 0.00345 0.00439 0.00531 0.00552 0.00554 0.00924 0.00981 0.01060 0.01540 0.01617 0.01698 0.01750 0.01862 0.01936 0.01937 0.01980 0.01991 0.02020 0.02027 0.02062 0.02076 0.02089 0.02105 0.02121 0.02138 0.02264 0.02283 0.02362 0.02587 0.03330 0.04008 0.04328 0.05178 0.05374 0.05395 0.05521 0.05552 0.05590 0.05624 0.05669 0.05720 0.05732 0.05757 0.05767 0.05774 0.05787 0.07176 0.07401 0.10909 0.11005 0.13471 0.13571 0.13731 0.14275 0.15337 0.15561 0.15754 0.15951 0.15968 0.15987 0.15999 0.16001 0.16002 0.16004 0.16011 0.16028 0.16046 0.16049 0.16063 0.16063 0.16125 0.16182 0.16234 0.16583 0.16853 0.18308 0.20551 0.21428 0.21970 0.22097 0.22807 0.23310 0.23393 0.23484 0.24331 0.24607 0.24848 0.24939 0.25099 0.25423 0.25698 0.25987 0.27411 0.28456 0.29496 0.30343 0.30746 0.30862 0.31303 0.32360 0.32823 0.33118 0.33211 0.33320 0.33324 0.33341 0.33357 0.33557 0.33626 0.33724 0.33741 0.33763 0.33900 0.33989 0.34092 0.34100 0.34190 0.34225 0.34245 0.34288 0.34368 0.34465 0.34716 0.34933 0.35046 0.35137 0.35596 0.35833 0.36269 0.36732 0.39392 0.40741 0.41098 0.41758 0.43331 0.43773 0.44859 0.45264 0.46277 0.46845 0.47451 0.48082 0.49304 0.50319 0.51402 0.51854 0.53475 0.69167 RFO step: Lambda=-1.26415529D-08. 1 2 0.00091420 0.00000086 0.00000070 0.00000002 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 R52 R53 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 A89 A90 A91 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 2.66802 1.86964 2.64121 2.79247 2.63553 2.79280 2.68105 2.48171 2.89877 2.91995 2.94443 2.10936 2.66615 2.69370 2.69092 2.06989 2.66721 2.08956 2.08847 2.08761 2.08923 2.09023 2.08826 2.70801 2.66231 2.86242 2.06867 2.09039 2.08701 2.08534 2.77294 2.69461 2.67484 2.10078 2.65306 2.72000 2.06602 2.67147 2.66777 2.07231 2.06648 2.88357 2.09651 2.09654 2.88363 2.09676 2.09684 2.08876 2.08481 2.08481 2.08877 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0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00046 -0.00037 0.00065 0.00064 0.00065 -0.00018 -0.00022 -0.00005 -0.00003 -0.00004 0.00014 0.00003 -0.00009 -0.00001 0.00013 -0.00011 0.00029 0.00006 0.00016 -0.00007 0.00011 0.00012 0.00013 -0.00002 -0.00002 0.00000 0.00004 0.00005 0.00006 -0.00038 -0.00042 -0.00039 -0.00021 -0.00024 -0.00021 -0.00025 -0.00028 -0.00025 -0.00020 -0.00024 0.00003 -0.00001 0.00010 0.00015 -0.00012 -0.00007 -0.00006 0.00005 -0.00002 0.00009 0.00009 0.00004 0.00004 -0.00001 0.00002 0.00014 -0.00008 0.00003 0.00004 0.00009 -0.00007 -0.00002 0.00028 0.00026 0.00031 0.00039 0.00038 0.00043 0.00002 -0.00005 0.00006 -0.00001 0.00007 0.00010 0.00004 0.00006 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00006 -0.00009 -0.00008 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00001 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0.00008 -0.00011 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00116 -0.00106 0.00160 0.00161 0.00160 -0.00040 -0.00048 0.00018 0.00021 0.00019 0.00018 0.00010 -0.00011 -0.00003 0.00009 -0.00003 0.00012 0.00000 0.00006 -0.00006 0.00018 0.00020 0.00020 0.00019 0.00022 0.00022 0.00017 0.00020 0.00020 0.00020 0.00018 0.00020 0.00025 0.00022 0.00024 0.00029 0.00026 0.00028 -0.00007 -0.00005 0.00005 0.00006 0.00002 0.00002 -0.00010 -0.00009 -0.00005 0.00004 -0.00007 0.00002 0.00006 0.00006 0.00005 0.00005 0.00001 0.00016 -0.00008 0.00007 0.00004 0.00003 -0.00012 -0.00012 0.00242 0.00243 0.00231 0.00258 0.00259 0.00247 0.00008 0.00000 0.00016 0.00008 0.00019 0.00025 0.00011 0.00016 -0.00008 -0.00005 0.00001 0.00003 -0.00007 -0.00013 -0.00017 -0.00023 -0.00004 0.00004 0.00005 0.00013 0.00007 0.00000 -0.00002 -0.00008 -0.00005 0.00002 -0.00008 -0.00001 0.00020 0.00018 0.00019 0.00021 0.00019 0.00021 0.00018 0.00016 0.00018 0.00003 0.00002 0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 2.66800 1.86964 2.64122 2.79248 2.63554 2.79280 2.68107 2.48171 2.89877 2.91993 2.94440 2.10938 2.66617 2.69366 2.69087 2.06989 2.66723 2.08957 2.08847 2.08761 2.08922 2.09023 2.08827 2.70803 2.66228 2.86243 2.06866 2.09036 2.08703 2.08534 2.77293 2.69461 2.67485 2.10078 2.65306 2.72001 2.06602 2.67146 2.66777 2.07231 2.06648 2.88358 2.09651 2.09654 2.88364 2.09676 2.09684 2.08875 2.08482 2.08480 2.08877 2.08452 2.08452 1.93135 2.04508 2.05444 2.13100 1.98921 1.92803 1.88903 1.92527 1.84687 1.88029 2.14555 2.09542 2.04095 2.13934 2.07671 2.06635 2.14132 2.02225 2.11927 1.94199 1.92133 1.94741 1.87212 1.88866 1.88989 1.95586 1.93574 1.91760 1.89096 1.87344 1.88792 2.14525 2.05347 2.08285 2.06654 2.10265 2.11378 2.11693 2.06235 2.10390 1.94181 1.92680 1.94089 1.85399 1.88880 1.90905 2.11011 2.09372 2.07935 2.13751 2.13038 2.01503 2.18032 2.01472 2.08815 2.10896 2.04371 2.13051 2.01961 2.17926 2.08431 2.10458 2.08938 2.08923 2.10102 2.09752 2.08465 1.86141 1.90890 1.90851 1.94539 1.94593 1.89321 1.85991 1.90874 1.90854 1.94472 1.94474 1.89661 1.92063 1.93107 1.93063 1.89542 1.89536 1.88982 1.92173 1.93005 1.93017 1.89575 1.89580 1.88944 0.11440 -3.05523 0.00111 -3.14035 3.14024 -1.03697 1.03385 3.14098 -0.00118 -3.14050 -1.03630 1.03857 -0.58885 2.61420 3.06267 -0.10455 0.41257 -2.78492 -1.76648 1.31921 2.46200 -0.73549 -1.16821 3.04191 0.94312 1.01231 -1.06075 3.12365 3.04138 0.96831 -1.13047 -0.94650 -3.06224 1.13458 3.12166 1.00592 -1.08045 1.11357 -1.00218 -3.08854 3.07722 -0.02101 -0.01010 -3.10833 0.04518 -3.06685 3.13415 0.02212 -3.09544 -0.01629 0.00303 3.08218 -3.12150 0.01707 -0.00755 3.13102 3.11317 -0.05030 0.03075 -3.13272 -0.01936 3.12532 -3.13894 0.00575 -1.19130 0.86262 2.98498 1.92782 -2.30144 -0.17908 -0.02010 -3.13764 3.12046 0.00291 3.13855 -0.00250 -0.00201 3.14012 -3.14054 -0.00017 0.00003 3.14041 -3.13891 0.00211 0.00254 -3.13962 -0.00175 3.14037 3.13997 -0.00110 3.14131 0.00057 -0.00086 3.14158 0.00139 -3.14104 -3.13898 0.00177 3.14040 -1.04810 1.04608 1.05797 -3.13053 -1.03634 -1.06053 1.03416 3.12834 -3.14088 -1.04572 1.04702 1.06137 -3.12666 -1.03391 -1.06018 1.03497 3.12772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.006127 0.000914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.332959e-08 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 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 8 39 17 22 19 23 11 16 6 9 10 26 7 8 11 27 13 28 29 30 31 32 33 12 13 14 34 35 36 37 16 18 20 38 18 19 40 21 21 41 42 24 43 44 25 45 46 47 48 49 50 51 52 1.4119 0.9894 1.3977 1.4777 1.3947 1.4779 1.4188 1.3133 1.534 1.5452 1.5581 1.1162 1.4109 1.4254 1.424 1.0953 1.4114 1.1057 1.1052 1.1047 1.1056 1.1061 1.1051 1.433 1.4088 1.5147 1.0947 1.1062 1.1044 1.1035 1.4674 1.4259 1.4155 1.1117 1.4039 1.4394 1.0933 1.4137 1.4117 1.0966 1.0935 1.5259 1.1094 1.1094 1.526 1.1096 1.1096 1.1053 1.1032 1.1032 1.1053 1.1031 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 8 17 19 11 6 6 6 9 9 10 5 5 7 6 6 11 1 1 6 5 5 5 28 28 29 5 5 5 31 31 32 4 4 7 11 11 13 8 8 12 12 12 12 35 35 36 16 16 18 4 4 15 2 2 18 15 15 17 3 3 17 15 15 21 19 19 20 2 2 2 24 24 43 3 3 3 25 25 45 22 22 22 47 47 48 23 23 23 50 50 51 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 39 22 23 16 9 10 26 10 26 26 7 8 8 11 27 27 6 13 13 28 29 30 29 30 30 31 32 33 32 33 33 7 12 12 13 14 14 12 34 34 35 36 37 36 37 37 18 20 20 15 38 38 18 19 19 17 40 40 17 21 21 21 41 41 20 42 42 24 43 44 43 44 44 25 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 110.6588 117.1745 117.7123 122.1061 113.9763 110.4651 108.2309 110.311 105.8192 107.732 122.9345 120.056 116.9369 122.5759 118.9885 118.3905 122.6874 115.8668 121.4258 111.266 110.086 111.5788 107.266 108.2118 108.2816 112.0641 110.9087 109.8697 108.3426 107.3395 108.1714 122.9128 117.657 119.3377 118.4044 120.4731 121.1102 121.2914 118.1648 120.5436 111.2564 110.3951 111.2057 106.2272 108.2155 109.387 120.9 119.962 119.138 122.469 122.0628 115.4532 124.9228 115.4347 119.6425 120.8348 117.0962 122.0689 115.7147 124.8638 119.4215 120.5832 119.7126 119.7041 120.3797 120.1793 119.441 106.6509 109.3728 109.3506 111.462 111.4931 108.4724 106.565 109.363 109.3533 111.4229 111.4247 108.6676 110.0443 110.641 110.6178 108.601 108.5948 108.2781 110.1078 110.5837 110.5901 108.6189 108.6211 108.2564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 22 22 17 17 17 23 23 19 19 19 16 16 11 11 9 9 10 10 26 26 6 6 6 10 10 10 26 26 26 6 6 6 9 9 9 26 26 26 5 5 8 8 5 5 7 7 6 6 27 27 1 1 6 6 4 4 7 7 11 11 14 14 11 11 11 13 13 13 18 18 20 20 16 16 20 20 16 16 18 18 2 2 19 19 2 2 18 18 3 3 17 17 15 15 41 41 2 2 2 43 43 43 44 44 44 3 3 3 45 45 45 46 46 1 1 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 8 8 17 17 22 22 22 19 19 23 23 23 11 11 16 16 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 6 13 18 19 24 43 44 17 21 25 45 46 7 12 15 38 7 8 7 8 7 8 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 27 11 27 1 13 1 13 4 12 4 12 12 34 12 34 13 14 13 14 8 34 8 34 35 36 37 35 36 37 4 38 4 38 17 40 17 40 21 41 21 41 15 40 15 40 3 21 3 21 20 42 20 42 19 42 19 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 6.5536 -175.052 0.1303 -179.8677 179.8309 -59.5066 59.1434 179.9877 -0.0398 -179.9481 -59.388 59.495 -33.749 149.7769 175.4844 -5.9887 23.6334 -159.5625 -101.2185 75.5856 141.0592 -42.1366 -66.9436 174.2769 54.0253 57.9904 -60.7891 178.9593 174.2483 55.4688 -64.7828 -54.2419 -175.4638 64.9953 178.8439 57.622 -61.9189 63.7865 -57.4355 -176.9763 176.3157 -1.2005 -0.5816 -178.0978 2.588 -175.7188 179.5795 1.2727 -177.353 -0.9355 0.1773 176.5948 -178.852 0.9747 -0.4356 179.391 178.371 -2.8909 1.7662 -179.4956 -1.1116 179.0659 -179.8413 0.3361 -68.3951 49.2849 170.8942 110.3085 -132.0115 -10.4022 -1.1562 -179.7736 178.7796 0.1622 179.8148 -0.1577 -0.1215 179.906 -179.9355 -0.0069 0.0014 179.93 -179.8424 0.1287 0.1555 -179.8734 -0.098 179.9279 179.9039 -0.0702 179.9802 0.0326 -0.0482 180.0042 0.0826 -179.9694 -179.846 0.102 179.9203 -60.0619 59.925 60.6054 -179.3768 -59.3899 -60.7743 59.2436 179.2305 -179.9608 -59.9165 59.9879 60.8112 -179.1445 -59.2401 -60.7436 59.3008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:25,24,9,10,14,23,22,20,21,13,18,7,16,5,12,15,6,11,8,19,17,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:52OOON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s5;s5;s4s7;s11;s8s12;s12;;s4s15;s2;s15s17;s3s17;s15;s19s20;s2;s3;s22;s23;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s16;s1;s18;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4164084 0.0758683 0.0701169 -9.95467 -9.95438 -9.94957 -9.94818 -9.93235 -9.92106 -9.91770 -9.90263 -9.90043 -9.90041 -9.89993 -9.89863 -9.89313 -9.89267 -9.88799 -9.88566 -9.88488 -9.88465 -9.88349 -9.87179 -0.98668 -0.96895 -0.96497 -0.84768 -0.78159 -0.77137 -0.73850 -0.71763 -0.70011 -0.68315 -0.68005 -0.66317 -0.65001 -0.62341 -0.61455 -0.59768 -0.57391 -0.56762 -0.55968 -0.53535 -0.52811 -0.51567 -0.50132 -0.48533 -0.47501 -0.46136 -0.45171 -0.43646 -0.43136 -0.42784 -0.42004 -0.40184 -0.39313 -0.39226 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41.53952 41.56813 41.58953 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -1.3129 -2.8337 0.7698 3.2165 -132.7605 -136.3722 -148.3193 -5.3454 10.2661 3.5756 6.3902 2.7785 -9.1686 -5.3454 10.2661 3.5756 -42.8824 -33.6205 20.8674 -42.3740 -141.8829 33.7736 -2.2237 -11.6484 -0.3449 -31.8745 -15422.6546 -2539.0255 -1140.6091 -40.9607 322.3964 25.1045 16.9448 -228.7929 -2.7328 -3035.7177 -2926.8288 -594.6794 70.1872 -90.4854 10.7192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:25,24,9,10,14,23,22,20,21,13,18,7,16,5,12,15,6,11,8,19,17,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:52OOON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s5;s5;s4s7;s11;s8s12;s12;;s4s15;s2;s15s17;s3s17;s15;s19s20;s2;s3;s22;s23;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s16;s1;s18;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4015446 0.0759461 0.0669703 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= 285 286 286 286 286 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 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= 20910 NPrTT= 105717 LenC2= 15999 LenP2D= 47950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.39D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 286 286 286 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1094.89634954330 -1095.07831490019 -0.181965356895 -1095.34584675074 -0.267531850549 -1095.34903293641 -0.003186185665 -1095.37784350730 -0.028810570891 -1095.38117726894 -0.003333761639 -1095.38138302718 -0.000205758239 -1095.38140916094 -0.000026133761 -1095.38141724914 -0.000008088205 -1095.38141574844 0.000001500701 -1095.38142861589 -0.000012867449 -1095.38142670091 0.000001914979 -1095.38142887728 -0.000002176369 -1095.38142893976 -0.000000062485 -1095.38142894096 -0.000000001201 -1095.38142894098 -0.000000000014 -1095.38142894092 0.000000000060 -1095.38142894104 -0.000000000124 -1095.38142894 18 1.090897847189e+03 -6.673292482484e+03 2.426603191242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. -5.16520728e-01 -1.11484924e+00 3.02857512e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031399769 -0.001518793 0.004069454 -0.004033592 0.004476555 0.002481574 -0.006838350 0.000149912 0.000512642 0.016345643 0.008666136 -0.003132717 0.005730518 0.002717585 -0.001157845 0.003946678 0.001013537 -0.001200729 -0.002498557 -0.004042603 0.000262938 -0.003827699 0.000881883 -0.002198456 0.003787870 -0.004553001 -0.003442887 0.002613785 0.002178359 0.006129330 -0.015175872 0.001629916 0.002805667 0.002317970 0.003217779 0.001066053 -0.003220524 -0.001825789 0.001034401 -0.011943188 0.007396646 -0.002643314 0.019398045 -0.000218268 0.001756817 -0.023534830 -0.003619340 0.001996906 -0.005146033 -0.011311150 -0.005503330 0.005462844 0.006826813 0.001799947 0.006099111 0.012522441 0.005632899 -0.004747929 -0.009305656 -0.002304986 0.003240605 -0.008692015 -0.004909227 -0.009229498 -0.002885716 -0.000788661 -0.002554217 0.008381885 0.004234934 -0.002767237 0.006663206 0.003359494 -0.008015646 -0.001024282 -0.000070983 -0.007721812 -0.007596514 0.004438339 -0.003342983 -0.002021711 0.002214925 -0.006326973 -0.000350914 0.001666461 0.004549962 -0.004517185 0.003768084 0.001309559 0.000275700 -0.005548828 0.000876546 0.005090537 0.001891250 0.004693048 -0.004989524 0.003299227 -0.005843828 -0.002224872 -0.001040793 0.001708457 0.002307538 -0.001459267 -0.002565533 -0.000836660 -0.003689564 -0.001721516 -0.001412960 0.000524094 0.005067635 0.002229679 -0.001141234 0.006316515 -0.001290079 -0.002991860 -0.003912113 0.008452356 -0.006020400 0.002573893 0.000476958 0.000100086 0.004378215 -0.003322889 -0.001592287 -0.003656697 -0.004175011 -0.001906809 0.003575026 0.002836239 0.002279463 0.003420053 0.003682615 0.000419130 -0.001259408 -0.003844100 -0.003211367 -0.001169994 -0.005052532 -0.000935256 0.002283575 0.005932052 0.002700101 0.000535394 0.000595011 -0.003859456 0.000919644 -0.002608682 0.002813979 -0.004406187 -0.004976781 -0.002176348 0.001625096 -0.001741044 0.003028813 0.001284759 0.001356730 -0.003360406 0.031399769 0.005717717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1095.39540755993 -1095.39541331270 -0.000005752770 -1095.39541327416 0.000000038534 -1095.39541332926 -0.000000055094 -1095.39541333278 -0.000000003527 -1095.39541333446 -0.000000001671 -1095.39541333459 -0.000000000139 -1095.39541333453 0.000000000065 -1095.39541333 8 1.089889781301e+03 -6.628517784832e+03 2.404769344820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.790929 -18.785896 -18.783350 -13.987385 -9.965715 -9.961250 -9.957450 -9.956114 -9.949804 -9.933609 -9.922485 -9.922377 -9.908811 -9.908693 -9.906952 -9.906431 -9.905236 -9.897896 -9.897786 -9.892937 -9.891126 -9.890910 -9.890351 -9.887752 -9.876838 -0.974238 -0.962682 -0.955299 -0.844271 -0.777740 -0.766807 -0.733089 -0.713632 -0.696875 -0.682199 -0.678528 -0.662460 -0.651008 -0.621892 -0.612884 -0.595905 -0.573899 -0.566536 -0.555316 -0.535375 -0.528640 -0.514853 -0.500464 -0.483398 -0.468916 -0.458496 -0.452081 -0.431361 -0.429880 -0.422815 -0.418182 -0.403302 -0.399201 -0.391804 -0.389898 -0.381807 -0.371761 -0.364299 -0.363174 -0.360564 -0.354435 -0.347313 -0.345419 -0.342826 -0.341990 -0.334681 -0.331964 -0.330473 -0.326167 -0.324202 -0.317634 -0.314352 -0.310290 -0.306676 -0.306043 -0.296642 -0.284075 -0.282911 -0.279939 -0.270706 -0.269701 -0.251515 -0.214888 -0.209401 -0.202991 -0.182629 -0.164871 -0.076597 -0.026521 -0.025833 -0.008168 0.022051 0.031274 0.040489 0.076704 0.082088 0.086867 0.091711 0.093214 0.099672 0.103334 0.109407 0.111754 0.114147 0.116419 0.121043 0.126346 0.126629 0.142999 0.144826 0.147418 0.154233 0.160407 0.161163 0.162290 0.165141 0.167739 0.169286 0.172390 0.175650 0.177494 0.183521 0.184920 0.186533 0.189254 0.189827 0.192918 0.194341 0.202890 0.206352 0.211633 0.217517 0.224996 0.228461 0.243186 0.246240 0.248584 0.250199 0.252145 0.260203 0.261576 0.269648 0.270688 0.275299 0.277692 0.283897 0.285156 0.289309 0.291958 0.304166 0.304754 0.307979 0.312994 0.318721 0.320007 0.321792 0.330253 0.332507 0.339077 0.346799 0.349419 0.361443 0.365495 0.368377 0.370609 0.375412 0.381687 0.385960 0.389555 0.396443 0.400477 0.402764 0.414715 0.416662 0.418130 0.420816 0.427213 0.435220 0.442230 0.443573 0.449639 0.454370 0.458149 0.467974 0.470042 0.478401 0.478974 0.484639 0.501900 0.508853 0.533800 0.535666 0.536834 0.541749 0.558807 0.575239 0.579643 0.600672 0.603934 0.611674 0.620503 0.631007 0.644519 0.650099 0.657587 0.682718 0.700839 0.716165 0.720497 0.728795 0.746172 0.752601 0.766923 0.771807 0.801726 0.826884 0.850194 0.854956 0.860233 0.880003 0.886991 0.888631 0.904404 0.919914 0.925413 0.934347 0.942267 0.945401 0.954995 0.975067 0.981616 0.993552 1.012956 1.021179 1.032361 1.047102 1.054961 1.062119 1.068690 1.070211 1.075469 1.077076 1.077902 1.080183 1.083087 1.089192 1.091293 1.095646 1.104807 1.111695 1.118006 1.132269 1.137036 1.158071 1.170527 1.190075 1.198796 1.207858 1.247616 1.260803 1.277505 1.282665 1.298257 1.325353 1.339740 1.370450 1.384921 1.390767 1.445183 1.486760 1.533229 1.749385 1.789078 1.815576 22.293993 22.346688 22.498983 22.508407 22.539094 22.547031 22.571384 22.580108 22.624873 22.627144 22.632652 22.636330 22.648337 22.653508 22.673511 22.691389 22.708811 22.734219 22.739596 22.796162 22.819762 31.580372 41.532452 41.562160 41.576760 29.115830 29.116788 29.115941 22.045426 15.955712 15.955145 15.959473 15.955799 15.959474 15.954067 15.954514 15.959281 15.953642 15.954344 15.954266 15.955102 15.954463 15.952793 15.953166 15.956316 15.953320 15.956767 15.957080 15.956331 15.955922 2.475639 2.571845 2.586019 1.889344 1.554478 1.594852 1.429704 1.574605 1.557333 1.598137 1.564212 1.693114 1.765342 1.347987 1.529208 1.522760 1.627833 1.567860 1.492533 1.640064 1.494075 1.446248 1.516996 1.496679 1.433277 1.418650 1.630017 1.048699 1.352222 1.031532 1.489173 1.144355 1.247693 1.223610 1.190803 1.270151 1.165301 1.108261 1.430916 1.141577 1.330584 1.223102 1.243274 1.317099 1.103322 1.293210 1.355052 1.216617 1.433407 1.223371 1.496926 1.607805 1.413050 1.301710 1.354953 1.224950 1.475527 1.913746 1.640689 1.632162 2.242276 1.558873 1.610999 1.211375 1.670697 1.818578 1.707472 1.652715 1.506933 1.491490 1.713696 1.684210 1.582353 2.094196 2.101408 1.129215 1.220798 1.198991 1.142715 1.125900 1.467971 1.304857 1.444794 1.306719 1.246219 1.564935 1.228118 1.273565 1.038091 1.245203 1.498677 1.188273 1.562061 1.381250 1.225618 1.346221 1.142296 1.183751 1.077952 1.142585 1.229704 1.089462 1.212221 1.383011 1.236789 1.145797 1.304025 1.407521 1.372506 1.420573 1.778969 1.524823 1.744367 1.518197 1.520579 1.705895 1.330065 1.322911 1.418735 1.215442 1.455444 1.420265 1.460303 1.468576 1.494587 1.139789 1.300378 1.393661 1.283833 1.409549 1.782211 1.304578 1.399486 1.648347 1.834975 1.630609 1.414562 1.504495 2.013615 1.585621 1.768316 1.814754 1.529523 1.702760 1.613226 1.816709 1.938927 2.252792 1.981342 1.948698 2.206328 1.915548 2.331015 2.290174 1.758806 1.886658 2.329388 2.405163 2.184144 2.117765 2.026871 2.257853 2.310468 2.084297 1.863113 2.137709 2.066517 2.188390 1.946602 2.060364 1.472780 1.984666 2.147843 1.680969 2.115725 1.897782 2.217398 2.339585 2.184360 3.134266 2.737085 2.331895 2.792945 2.528522 2.191443 2.392572 2.472722 2.208951 2.209971 2.451640 2.330164 2.282141 2.424176 2.603301 2.296417 2.500052 2.817010 2.483023 2.858213 2.903633 2.817731 2.840481 2.870676 2.902789 2.970574 3.027788 2.885284 3.005529 3.145984 2.733672 2.777433 2.719078 2.842670 2.855841 2.836920 2.872140 2.828090 2.727804 2.521664 2.641403 2.627727 2.573243 2.657901 2.643474 2.626949 2.630339 2.705910 2.733810 2.697973 2.806578 2.858693 2.618726 2.740163 2.834542 2.816277 2.931476 2.837610 2.889915 2.738030 2.724997 2.658060 2.758448 2.711926 2.680082 2.746288 2.876750 2.946762 3.130599 2.917091 3.168756 4.060194 5.060274 5.356935 5.451653 57.409646 57.410293 57.404182 57.404148 57.412878 57.414994 57.407039 57.407779 57.398607 57.383376 57.384777 57.406340 57.393354 57.402819 57.387413 57.391062 57.392421 57.399012 57.398850 57.383177 57.385628 80.067592 105.844837 105.842761 105.840831 1.089889781301D+03 PT22834.900S 2017-12-15T04:50:21.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85946 0.94675 0.89098 1.01699 1.19748 1.25329 0.24151 0.40232 0.46219 1.13232 0.85931 0.94689 0.90180 1.17129 1.03129 1.23970 0.35149 0.19435 0.40179 1.13232 0.85930 0.94825 0.89868 1.00968 1.16296 1.26865 0.18520 0.32118 0.43125 1.15967 0.83036 0.87431 0.77387 0.97794 1.10101 0.86412 0.04678 0.17222 0.28809 1.17430 0.81406 0.72102 0.60160 0.87922 0.87317 0.87302 0.14293 0.05558 0.04951 1.17427 0.81392 0.74359 0.38264 0.91719 0.87088 0.84250 -0.19351 -0.09859 0.09466 1.17429 0.81390 0.74644 0.54719 0.92514 0.88045 0.84252 0.12327 0.25520 0.24876 1.17439 0.81383 0.77080 0.35096 0.76559 0.92621 0.86662 0.03520 0.09009 0.16793 1.17424 0.81430 0.72809 0.68002 0.92717 0.86962 0.92244 0.22001 0.13563 0.22552 1.17423 0.81430 0.72800 0.68020 0.92526 0.93138 0.86285 0.21378 0.24269 0.12297 1.17431 0.81390 0.75618 0.40722 0.83570 0.90571 0.86148 0.00882 0.03755 0.13596 1.17437 0.81387 0.75661 0.39574 0.92438 0.85783 0.81261 -0.18020 -0.07105 0.10967 1.17429 0.81399 0.74671 0.54775 0.92637 0.88941 0.83710 0.13714 0.24601 0.25086 1.17415 0.81429 0.72453 0.71699 0.93036 0.90245 0.91733 0.22370 0.20720 0.21849 1.17432 0.81389 0.75305 0.42727 0.90696 0.89988 0.81727 -0.14628 -0.24053 0.09747 1.17444 0.81393 0.76954 0.54622 0.92169 0.90592 0.75131 0.07108 0.22563 0.23408 1.17434 0.81385 0.77087 0.28599 0.91975 0.82626 0.82775 0.02304 -0.01051 0.15690 1.17425 0.81394 0.74199 0.57062 0.91249 0.92115 0.82822 0.11632 0.20222 0.24806 1.17435 0.81390 0.77449 0.28976 0.77850 0.93688 0.85376 -0.02147 0.04322 0.16271 1.17433 0.81400 0.74705 0.56765 0.92137 0.90634 0.80581 0.12214 0.14417 0.22995 1.17426 0.81408 0.74363 0.51882 0.92722 0.90382 0.83273 0.03131 0.15835 0.25529 1.17441 0.81417 0.75058 0.60657 0.90715 0.75830 0.92593 0.09992 0.05452 0.15339 1.17441 0.81417 0.75063 0.60614 0.84606 0.80934 0.93658 0.05051 0.09842 0.16187 1.17420 0.81430 0.72636 0.68343 0.88550 0.91356 0.93129 0.15562 0.18861 0.22313 1.17420 0.81431 0.72649 0.68408 0.86917 0.92599 0.93547 0.12820 0.20746 0.22868 0.51942 0.34885 0.51861 0.23031 0.51457 0.26709 0.51527 0.26689 0.51372 0.25200 0.51347 0.25181 0.51538 0.26742 0.51423 0.26485 0.51494 0.22178 0.50992 0.25547 0.50616 0.24607 0.51519 0.26396 0.51685 0.25584 0.47945 0.19166 0.51183 0.19360 0.51917 0.25040 0.52011 0.22907 0.51660 0.27040 0.51647 0.26975 0.51669 0.27201 0.51679 0.27254 0.51221 0.28095 0.50982 0.25555 0.50981 0.25584 0.51221 0.28156 0.50941 0.25413 0.50939 0.25386 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.403236 -0.230247 -0.217468 -0.088375 -0.184394 0.452451 -0.557152 0.038385 -0.697047 -0.695668 0.063180 0.406185 -0.569628 -0.829491 0.496691 -0.413848 0.211748 -0.529274 0.193902 -0.432799 -0.359498 -0.244949 -0.248131 -0.696004 -0.694042 0.131735 0.251086 0.218340 0.217847 0.234287 0.234722 0.217201 0.220921 0.263282 0.234613 0.247772 0.220850 0.227312 0.328894 0.294578 0.230429 0.250820 0.212998 0.213789 0.211304 0.210675 0.206840 0.234626 0.234348 0.206229 0.236457 0.236752 0.00000 -9.96125 -9.95745 -9.95611 -9.94980 -9.93361 -9.92249 -9.92238 -9.90881 -9.90869 -9.90695 -9.90643 -9.90524 -9.89790 -9.89779 -9.89294 -9.89113 -9.89091 -9.89035 -9.88775 -9.87684 -0.97424 -0.96268 -0.95530 -0.84427 -0.77774 -0.76681 -0.73309 -0.71363 -0.69687 -0.68220 -0.67853 -0.66246 -0.65101 -0.62189 -0.61288 -0.59590 -0.57390 -0.56654 -0.55532 -0.53538 -0.52864 -0.51485 -0.50046 -0.48340 -0.46892 -0.45850 -0.45208 -0.43136 -0.42988 -0.42281 -0.41818 -0.40330 -0.39920 -0.39180 -0.38990 -0.38181 -0.37176 -0.36430 -0.36317 -0.36056 -0.35443 -0.34731 -0.34542 -0.34283 -0.34199 -0.33468 -0.33196 -0.33047 -0.32617 -0.32420 -0.31763 -0.31435 -0.31029 -0.30668 -0.30604 -0.29664 -0.28408 -0.28291 -0.27994 -0.27071 -0.26970 -0.25152 -0.21489 -0.20940 -0.20299 -0.18263 -0.16487 -0.07660 -0.02652 -0.02583 -0.00817 0.02205 0.03127 0.04049 0.07670 0.08209 0.08687 0.09171 0.09321 0.09967 0.10333 0.10941 0.11175 0.11415 0.11642 0.12104 0.12635 0.12663 0.14300 0.14483 0.14742 0.15423 0.16041 0.16116 0.16229 0.16514 0.16774 0.16929 0.17239 0.17565 0.17749 0.18352 0.18492 0.18653 0.18925 0.18983 0.19292 0.19434 0.20289 0.20635 0.21163 0.21752 0.22500 0.22846 0.24319 0.24624 0.24858 0.25020 0.25215 0.26020 0.26158 0.26965 0.27069 0.27530 0.27769 0.28390 0.28516 0.28931 0.29196 0.30417 0.30475 0.30798 0.31299 0.31872 0.32001 0.32179 0.33025 0.33251 0.33908 0.34680 0.34942 0.36144 0.36550 0.36838 0.37061 0.37541 0.38169 0.38596 0.38955 0.39644 0.40048 0.40276 0.41472 0.41666 0.41813 0.42082 0.42721 0.43522 0.44223 0.44357 0.44964 0.45437 0.45815 0.46797 0.47004 0.47840 0.47897 0.48464 0.50190 0.50885 0.53380 0.53567 0.53683 0.54175 0.55881 0.57524 0.57964 0.60067 0.60393 0.61167 0.62050 0.63101 0.64452 0.65010 0.65759 0.68272 0.70084 0.71617 0.72050 0.72880 0.74617 0.75260 0.76692 0.77181 0.80173 0.82688 0.85019 0.85496 0.86023 0.88000 0.88699 0.88863 0.90440 0.91991 0.92541 0.93435 0.94227 0.94540 0.95499 0.97507 0.98162 0.99355 1.01296 1.02118 1.03236 1.04710 1.05496 1.06212 1.06869 1.07021 1.07547 1.07708 1.07790 1.08018 1.08309 1.08919 1.09129 1.09565 1.10481 1.11170 1.11801 1.13227 1.13704 1.15807 1.17053 1.19007 1.19880 1.20786 1.24762 1.26080 1.27751 1.28266 1.29826 1.32535 1.33974 1.37045 1.38492 1.39077 1.44518 1.48676 1.53323 1.74939 1.78908 1.81558 22.29399 22.34669 22.49898 22.50841 22.53909 22.54703 22.57138 22.58011 22.62487 22.62714 22.63265 22.63633 22.64834 22.65351 22.67351 22.69139 22.70881 22.73422 22.73960 22.79616 22.81976 31.58037 41.53245 41.56216 41.57676 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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0.76333 0.05948 0.23462 0.23694 1.17439 0.81389 0.76846 0.32070 0.90700 0.81670 0.82679 0.01690 -0.05061 0.18458 1.17428 0.81394 0.74239 0.58694 0.90454 0.93419 0.80532 0.11864 0.19243 0.25720 1.17441 0.81393 0.77209 0.32963 0.76620 0.93867 0.83734 -0.01459 -0.00048 0.18291 1.17436 0.81400 0.74689 0.58037 0.91745 0.91394 0.78415 0.12577 0.12646 0.24508 1.17430 0.81410 0.74386 0.53524 0.92060 0.90733 0.81567 0.02763 0.14018 0.27049 1.17442 0.81420 0.74799 0.60927 0.89795 0.73745 0.94484 0.10998 0.03980 0.16425 1.17442 0.81420 0.74803 0.60968 0.86121 0.77116 0.94755 0.05788 0.09244 0.16811 1.17422 0.81432 0.72512 0.69071 0.89038 0.89740 0.93139 0.16053 0.17169 0.22981 1.17422 0.81433 0.72533 0.69113 0.85755 0.92555 0.93654 0.12097 0.20274 0.23471 0.51675 0.30356 0.51675 0.23929 0.51104 0.27847 0.51101 0.26968 0.51036 0.26071 0.51137 0.26519 0.51087 0.27643 0.50901 0.26404 0.51244 0.23270 0.50742 0.25804 0.50602 0.25063 0.51242 0.27233 0.51494 0.26800 0.48488 0.16465 0.51029 0.19685 0.51524 0.25895 0.51666 0.23623 0.51444 0.27415 0.51445 0.27472 0.51448 0.27649 0.51449 0.27683 0.50775 0.28694 0.50848 0.25947 0.50846 0.25942 0.50769 0.28767 0.50820 0.25730 0.50819 0.25718 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.419066 -0.243891 -0.230948 -0.073948 -0.217402 0.421861 -0.532437 0.057671 -0.722180 -0.672800 0.050868 0.388429 -0.557329 -0.812100 0.503805 -0.410409 0.221202 -0.529867 0.199904 -0.428481 -0.349382 -0.240153 -0.244696 -0.685578 -0.683050 0.179690 0.243962 0.210495 0.219305 0.228929 0.223439 0.212702 0.226949 0.254856 0.234541 0.243355 0.215255 0.217058 0.350473 0.292859 0.225810 0.247107 0.211414 0.210832 0.209022 0.208682 0.205305 0.232052 0.232116 0.204644 0.234497 0.234629 0.00000 -3.81631234e-01 -1.26057591e+00 8.25785859e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9700 -3.2041 0.2099 3.3543 -133.1984 -131.9827 -151.9048 -5.7299 6.0876 3.0338 5.8302 7.0459 -12.8761 -5.7299 6.0876 3.0338 -17.5760 -31.3473 15.8497 -46.4391 -174.0195 8.8920 -2.4988 -16.2339 -1.6566 -28.0028 -15775.2892 -3022.4162 -743.6426 -65.3430 -46.0720 10.2217 11.8658 -384.2835 -14.4592 -3084.2940 -2971.0003 -641.1906 50.0803 -130.1152 -9.5603 0 -1095.3954133 6.326E-9 8.193E-6 4.3346,5.2384891,-9.5730891,-4.2600463,4.5259795,2.2555767 C01 [X(C21H27N1O3)] -0.3816312 -1.2605759 0.0825786 @ -0.000004602 0.000006352 -0.000003544 -0.000001836 0.000007027 -0.000019345 -0.000004336 -0.000001804 0.000009355 0.000004915 0.000027550 0.000003723 -0.000003839 0.000017509 0.000016582 0.000016641 -0.000001124 -0.000022580 -0.000028825 0.000018260 -0.000005856 0.000003880 -0.000012257 0.000008382 -0.000006173 0.000007077 -0.000002822 0.000007029 -0.000009148 -0.000011784 -0.000008816 -0.000051218 0.000016113 0.000010726 0.000013515 -0.000008680 -0.000009125 0.000016819 -0.000000642 -0.000002416 0.000004540 0.000013610 0.000006956 0.000007537 0.000001261 0.000009976 -0.000015448 -0.000008136 0.000005113 -0.000005594 0.000017427 -0.000006565 0.000000628 0.000000037 0.000007437 -0.000005856 -0.000006650 -0.000000794 -0.000001387 -0.000000385 -0.000005226 -0.000001834 0.000003412 0.000003040 0.000002118 0.000012785 -0.000000929 -0.000006093 -0.000008995 -0.000000702 -0.000003722 0.000004508 0.000002398 0.000001268 0.000000729 0.000005140 -0.000004840 -0.000003992 0.000004118 -0.000006378 0.000001929 0.000001940 -0.000001014 0.000000390 0.000000836 0.000002651 0.000002406 0.000002952 0.000002036 -0.000001406 -0.000002602 0.000002476 -0.000002954 -0.000001984 0.000001805 0.000001250 -0.000001611 -0.000001818 0.000003985 0.000000753 -0.000002090 0.000000878 -0.000005014 -0.000001093 -0.000003005 0.000004188 -0.000000325 -0.000005551 0.000000193 0.000000658 -0.000004036 0.000001503 0.000001864 0.000002560 -0.000000938 0.000001119 0.000001273 -0.000000246 -0.000000493 -0.000006226 0.000001157 -0.000000040 0.000000962 0.000000953 -0.000000162 0.000000367 -0.000001015 -0.000007302 -0.000003557 -0.000004371 0.000003345 -0.000000720 0.000002094 0.000000886 0.000001806 0.000001870 0.000001522 0.000002523 -0.000002783 -0.000001138 -0.000001462 -0.000001274 -0.000000454 -0.000000154 0.000001209 -0.000000090 0.000001313 0.000000203 -0.000000489 0.000001571 -0.000000622 -0.000002800 0.000001186 -0.000000580 -0.000002550 0.000000159 314.2295999999998 AuxInfo=1/0/N:25,24,9,10,14,23,22,20,21,13,18,7,16,5,12,15,6,11,8,19,17,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:52OOON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s5;s5;s4s7;s11;s8s12;s12;;s4s15;s2;s15s17;s3s17;s15;s19s20;s2;s3;s22;s23;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s16;s1;s18;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000232930 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:25,24,9,10,14,23,22,20,21,13,18,7,16,5,12,15,6,11,8,19,17,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:52OOON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s5;s5;s4s7;s11;s8s12;s12;;s4s15;s2;s15s17;s3s17;s15;s19s20;s2;s3;s22;s23;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s16;s1;s18;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5608.inp" -scrdir="/scratch/" chk=000232930-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 000232930 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000066 0.000018 0.095422 0.023973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.730870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2038.4632307351 304 708 304 92 92 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 C21H27NO3 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 0 314.2295999999998 AuxInfo=1/0/N:25,24,9,10,14,23,22,20,21,13,18,7,16,5,12,15,6,11,8,19,17,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:52OOON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s5;s5;s4s7;s11;s8s12;s12;;s4s15;s2;s15s17;s3s17;s15;s19s20;s2;s3;s22;s23;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s16;s1;s18;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4015446 0.0759461 0.0669703 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= 20910 NPrTT= 105717 LenC2= 15999 LenP2D= 47950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.39D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 286 286 286 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1094.93683598571 -1095.10807694853 -0.171240962812 -1095.34722766232 -0.239150713792 -1095.34727321749 -0.000045555169 -1095.39139221698 -0.044118999490 -1095.39503283639 -0.003640619410 -1095.39530035762 -0.000267521233 -1095.39534461989 -0.000044262271 -1095.39535614366 -0.000011523771 -1095.39540926169 -0.000053118027 -1095.39542016337 -0.000010901682 -1095.39541719321 0.000002970162 -1095.39542053407 -0.000003340866 -1095.39542063667 -0.000000102591 -1095.39542063825 -0.000000001580 -1095.39542063829 -0.000000000049 -1095.39542063830 -0.000000000002 -1095.39542063837 -0.000000000070 -1095.39542064 18 1.089889743391e+03 -6.628517726983e+03 2.404769332219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 939523268 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= 630000000 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= 1.95D-14 1.00D-09 XBig12= 1.60D+03 3.36D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 3.91D+02 3.92D+00. 156 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.34D+00 9.37D-02. 156 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 5.54D-04 2.22D-03. 90 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 3.79D-08 1.53D-05. 7 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 3.63D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 2.16D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 723 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.811 25.598 269.005 -0.120 0.216 153.047 880.805 86.798 504.502 -11.265 5.949 248.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6936.200S 2017-12-15T05:19:36.000+01:00 -18.79093 -18.78589 -18.78335 -13.98738 -9.96572 -9.96125 -9.95745 -9.95611 -9.94981 -9.93361 -9.92249 -9.92238 -9.90881 -9.90869 -9.90695 -9.90643 -9.90524 -9.89790 -9.89779 -9.89294 -9.89113 -9.89091 -9.89035 -9.88775 -9.87684 -0.97424 -0.96268 -0.95530 -0.84427 -0.77774 -0.76681 -0.73309 -0.71363 -0.69688 -0.68220 -0.67853 -0.66246 -0.65101 -0.62189 -0.61288 -0.59590 -0.57390 -0.56654 -0.55532 -0.53538 -0.52864 -0.51485 -0.50046 -0.48340 -0.46892 -0.45850 -0.45208 -0.43136 -0.42988 -0.42282 -0.41818 -0.40330 -0.39920 -0.39180 -0.38990 -0.38181 -0.37176 -0.36430 -0.36317 -0.36056 -0.35444 -0.34731 -0.34542 -0.34283 -0.34199 -0.33468 -0.33196 -0.33047 -0.32617 -0.32420 -0.31763 -0.31435 -0.31029 -0.30668 -0.30604 -0.29664 -0.28408 -0.28291 -0.27994 -0.27071 -0.26970 -0.25152 -0.21489 -0.20940 -0.20299 -0.18263 -0.16487 -0.07660 -0.02652 -0.02583 -0.00817 0.02205 0.03127 0.04049 0.07670 0.08209 0.08687 0.09171 0.09321 0.09967 0.10333 0.10941 0.11175 0.11415 0.11642 0.12104 0.12635 0.12663 0.14300 0.14483 0.14742 0.15423 0.16041 0.16116 0.16229 0.16514 0.16774 0.16929 0.17239 0.17565 0.17749 0.18352 0.18492 0.18653 0.18926 0.18983 0.19292 0.19434 0.20289 0.20635 0.21163 0.21752 0.22500 0.22846 0.24318 0.24623 0.24859 0.25020 0.25215 0.26020 0.26158 0.26965 0.27069 0.27530 0.27769 0.28389 0.28516 0.28930 0.29196 0.30416 0.30476 0.30798 0.31299 0.31872 0.32000 0.32180 0.33024 0.33250 0.33907 0.34680 0.34942 0.36144 0.36550 0.36838 0.37059 0.37540 0.38168 0.38596 0.38955 0.39645 0.40049 0.40277 0.41471 0.41665 0.41813 0.42081 0.42721 0.43522 0.44222 0.44358 0.44963 0.45437 0.45815 0.46797 0.47004 0.47840 0.47898 0.48464 0.50191 0.50884 0.53378 0.53567 0.53685 0.54176 0.55882 0.57524 0.57964 0.60067 0.60393 0.61167 0.62050 0.63100 0.64452 0.65010 0.65758 0.68271 0.70084 0.71617 0.72049 0.72878 0.74618 0.75261 0.76692 0.77181 0.80172 0.82689 0.85019 0.85496 0.86023 0.88000 0.88699 0.88863 0.90441 0.91992 0.92541 0.93435 0.94227 0.94540 0.95499 0.97506 0.98162 0.99355 1.01295 1.02118 1.03236 1.04710 1.05496 1.06212 1.06869 1.07021 1.07547 1.07708 1.07790 1.08018 1.08309 1.08919 1.09130 1.09564 1.10481 1.11169 1.11799 1.13227 1.13703 1.15807 1.17052 1.19008 1.19880 1.20786 1.24762 1.26081 1.27750 1.28266 1.29825 1.32535 1.33974 1.37045 1.38492 1.39076 1.44519 1.48675 1.53323 1.74940 1.78907 1.81557 22.29399 22.34669 22.49899 22.50840 22.53909 22.54703 22.57138 22.58011 22.62488 22.62715 22.63265 22.63633 22.64834 22.65351 22.67351 22.69139 22.70881 22.73422 22.73960 22.79616 22.81976 31.58037 41.53245 41.56216 41.57676 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.419065 -0.243891 -0.230942 -0.073954 -0.217399 0.421908 -0.532358 0.057546 -0.722172 -0.672830 0.050931 0.388418 -0.557302 -0.812095 0.503823 -0.410405 0.221186 -0.529873 0.199890 -0.428481 -0.349437 -0.240167 -0.244673 -0.685587 -0.683076 0.179688 0.243926 0.210487 0.219301 0.228933 0.223445 0.212708 0.226960 0.254854 0.234536 0.243358 0.215256 0.217035 0.350474 0.292867 0.225809 0.247129 0.211423 0.210844 0.209024 0.208680 0.205307 0.232054 0.232118 0.204650 0.234503 0.234635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.068591 -0.243891 -0.230942 -0.073954 -0.037711 0.421908 -0.288432 0.057546 -0.063451 -0.009717 0.050931 0.388418 -0.302448 -0.118946 0.503823 -0.193370 0.221186 -0.237006 0.199890 -0.202672 -0.102308 0.182100 0.173031 -0.016107 -0.009287 0.00000 -3.73544367e-01 -1.25975211e+00 1.22423599e-01 4.98811262e+02 2.55978013e+01 2.69005276e+02 -1.20212364e-01 2.15671090e-01 1.53046620e+02 -4.1791 -0.0011 -0.0007 -0.0005 2.4174 3.2010 14.9677 24.0914 32.1094 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 14.4187 24.0432 32.1083 47.8920 62.5242 66.9604 78.5521 86.6985 96.3752 101.4922 104.9069 116.0796 125.1804 154.8480 178.5191 185.3212 205.4063 214.7971 236.8493 238.8090 240.4227 244.9249 248.5202 268.3365 281.5968 296.1531 313.7699 324.4678 335.2179 341.8001 365.1254 391.3559 412.3413 422.7212 438.7017 465.9511 469.0318 489.8826 509.8646 541.3435 577.6742 584.9478 612.2504 621.9081 665.9365 681.3409 724.3277 739.6673 741.6499 748.3005 755.1149 796.6011 821.9321 831.7606 833.2710 870.5948 878.4335 884.1521 886.0825 899.6777 901.1982 916.8213 917.9705 960.8555 974.1433 992.6924 1000.4734 1031.8310 1033.3046 1034.0231 1047.3653 1090.8695 1113.4145 1115.8604 1116.8317 1126.5849 1130.4506 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