Gaussian 09 GINC-KIMIK2034 CBGUSER 000285089 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2701999999998 0 1 AuxInfo=1/0/N:14,15,16,24,25,26,17,20,18,21,19,22,8,11,9,12,10,13,23,4,5,6,7,3,2,1/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.3,21.3,22.3,25.2,26.2/rA:50N2N2CC3C3C3CC3C3C3C3C3C3CCCC3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s1s2;s17s20;s18s21;s19s22;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17075.inp" -scrdir="/scratch/" chk=000285089.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 000285089 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 14 14 12 12 12 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 14.0030740 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 26 3 23 7 23 4 5 6 8 11 9 12 10 13 14 15 16 17 27 18 28 19 29 20 30 21 31 22 32 33 34 35 36 37 38 39 40 41 24 42 25 43 26 44 24 45 25 46 26 47 48 49 50 1.4866 1.2496 1.4909 1.2371 1.5365 1.5359 1.5369 1.4055 1.4001 1.4064 1.3999 1.4026 1.4027 1.5385 1.5394 1.536 1.3955 1.0917 1.3953 1.0895 1.3976 1.0903 1.3994 1.0919 1.3998 1.0928 1.3976 1.092 1.0958 1.095 1.097 1.0966 1.0966 1.0949 1.0974 1.0935 1.0976 1.3996 1.0887 1.3997 1.0883 1.3981 1.0885 1.3966 1.089 1.3962 1.0886 1.398 1.0889 1.0882 1.0878 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 1 1 1 4 4 5 3 3 8 3 3 9 3 3 10 2 2 2 14 14 15 4 4 17 5 5 18 6 6 19 4 4 20 5 5 21 6 6 22 7 7 7 33 33 34 7 7 7 36 36 37 7 7 7 39 39 40 8 8 24 9 9 25 10 10 26 11 11 24 12 12 25 13 13 26 17 17 20 18 18 21 19 19 22 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 23 23 4 5 6 5 6 6 8 11 11 9 12 12 10 13 13 14 15 16 15 16 16 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 24 42 42 25 43 43 26 44 44 24 45 45 25 46 46 26 47 47 20 48 48 21 49 49 22 50 50 127.2549 129.9406 106.5522 107.9898 110.6713 112.1678 113.0828 106.3184 119.5389 121.1385 119.2062 118.4417 122.2716 119.2787 120.8046 119.8462 119.2816 109.9106 108.9723 105.7157 110.4771 110.7827 110.8603 120.4029 119.9877 119.6093 120.3647 120.0388 119.5963 120.2861 120.4468 119.267 120.2839 120.3961 119.3189 120.1775 120.4409 119.3815 120.2871 120.1863 119.5261 112.109 111.1589 111.48 107.3732 107.1859 107.2788 111.3964 112.1201 111.0627 107.2114 107.3765 107.4313 111.3568 111.3179 111.3578 108.0687 106.4608 108.0701 120.1366 119.8785 119.9848 120.1585 119.8665 119.9747 120.2315 119.767 120.0014 120.2721 119.6516 120.0761 120.3683 119.5763 120.0553 120.2282 119.7162 120.0553 119.682 120.1027 120.2151 119.652 120.0943 120.2535 119.6719 120.1677 120.1599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 1 1 23 23 2 2 17 17 -1 -2 193.7773 estimate D2E/DX2|estimate D2E/DX2 176.6068 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 3 23 23 23 23 23 23 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 2 2 2 15 15 15 16 16 16 2 2 2 14 14 14 16 16 16 2 2 2 14 14 14 15 15 15 4 4 27 27 5 5 28 28 6 6 29 29 4 4 30 30 5 5 31 31 6 6 32 32 8 8 42 42 9 9 43 43 10 10 44 44 11 11 45 45 12 12 46 46 13 13 47 47 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 3 3 3 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 7 4 5 6 14 15 16 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 17 27 17 27 20 30 20 30 18 28 18 28 21 31 21 31 19 29 19 29 22 32 22 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 24 42 24 42 25 43 25 43 26 44 26 44 24 45 24 45 25 46 25 46 26 47 26 47 20 48 20 48 21 49 21 49 22 50 22 50 17 48 17 48 18 49 18 49 19 50 19 50 -100.7991 53.7644 174.4532 -69.5538 -54.2287 66.9673 -173.8297 -78.3918 97.6545 163.6383 -20.3155 43.4099 -140.5438 -177.8394 3.2059 -60.7266 120.3187 63.3575 -115.5971 149.9912 -33.0194 30.533 -152.4776 -92.9815 84.008 177.5295 -2.5525 1.4063 -178.6756 -177.4898 2.1461 -1.4307 178.2052 -179.1765 0.6778 -0.1898 179.6646 179.148 -0.7521 0.2018 -179.6983 178.24 -1.686 1.2338 -178.6923 -178.3747 1.3451 -1.3393 178.3805 64.2351 -175.5778 -55.9362 -56.0538 64.1334 -176.2251 -179.3033 -59.1161 60.5254 57.8857 -62.2674 177.5305 178.7354 58.5822 -61.6199 -58.0602 -178.2134 61.5845 60.4918 -178.8389 -58.1673 -58.5332 62.1361 -177.1923 178.4387 -60.892 59.7796 -0.5117 179.4459 179.57 -0.4724 0.0619 179.8629 -179.7931 0.0079 -0.3762 179.7525 179.5507 -0.3206 0.5652 -179.6074 -179.0746 0.7528 -0.0869 -179.9552 179.8143 -0.054 0.5879 -179.5966 -179.1337 0.6817 -0.3696 179.7982 179.6729 -0.1593 0.055 179.8973 -179.7458 0.0965 -0.3874 179.8624 179.4836 -0.2666 0.3441 -179.8239 -179.4826 0.3494 -0.0427 -179.8848 179.825 -0.0171 0.2818 -179.968 -179.533 0.2172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 300 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 50 50 50 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= 106648 LenC2= 18366 LenP2D= 57079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.17D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00223 0.00251 0.00262 0.00325 0.00355 0.00575 0.00930 0.01468 0.01562 0.01664 0.01966 0.01979 0.02059 0.02081 0.02083 0.02091 0.02099 0.02102 0.02105 0.02106 0.02108 0.02111 0.02113 0.02116 0.02117 0.02117 0.02119 0.02122 0.02126 0.02130 0.02137 0.02151 0.02168 0.02192 0.02465 0.04367 0.05318 0.05499 0.05510 0.05566 0.05577 0.05618 0.05702 0.06604 0.07411 0.08497 0.09701 0.11095 0.13704 0.14357 0.15147 0.15602 0.15746 0.15903 0.15981 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16009 0.16015 0.16025 0.16032 0.16044 0.16076 0.16135 0.16218 0.16268 0.16308 0.17002 0.17189 0.19243 0.20761 0.21978 0.21994 0.22001 0.22003 0.22033 0.22061 0.23343 0.23633 0.24014 0.24985 0.26274 0.27710 0.28265 0.28583 0.29187 0.30092 0.30689 0.32296 0.33148 0.33717 0.33931 0.33993 0.34047 0.34081 0.34120 0.34243 0.34298 0.34407 0.34483 0.34602 0.34661 0.34700 0.34850 0.34937 0.34948 0.34974 0.34980 0.34993 0.35013 0.35031 0.35051 0.35081 0.35632 0.35703 0.36098 0.41498 0.41607 0.41774 0.41914 0.42133 0.42241 0.43731 0.45195 0.45416 0.45604 0.45700 0.45747 0.45917 0.45964 0.46051 0.46087 0.46269 0.54240 0.84216 0.89680 RFO step: Lambda=-4.00805548D-09. 1 2 0.00099935 0.00000047 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.83020 2.36311 2.81667 2.34387 2.93534 2.93459 2.94223 2.68599 2.67663 2.68048 2.67161 2.67926 2.67839 2.92796 2.92941 2.92773 2.66576 2.07123 2.66565 2.06978 2.66988 2.07035 2.67164 2.06811 2.67286 2.06637 2.66728 2.06889 2.08880 2.08797 2.08873 2.08595 2.08739 2.08867 2.08703 2.08843 2.08565 2.67387 2.07121 2.67439 2.07103 2.66997 2.07120 2.66980 2.07100 2.66904 2.07138 2.67234 2.07105 2.07084 2.07100 2.07080 2.25911 2.33852 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-0.00001 -0.00002 0.00000 -0.00006 -0.00006 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 2.83029 2.36313 2.81665 2.34387 2.93531 2.93458 2.94222 2.68599 2.67663 2.68048 2.67162 2.67927 2.67839 2.92791 2.92940 2.92777 2.66576 2.07123 2.66566 2.06978 2.66988 2.07035 2.67165 2.06811 2.67286 2.06637 2.66728 2.06889 2.08881 2.08797 2.08874 2.08596 2.08739 2.08866 2.08704 2.08842 2.08565 2.67388 2.07121 2.67439 2.07103 2.66997 2.07120 2.66980 2.07101 2.66904 2.07138 2.67235 2.07105 2.07084 2.07100 2.07080 2.25904 2.33852 1.88508 1.87593 1.90045 1.95502 1.96915 1.87555 2.08739 2.12239 2.06757 2.09497 2.11533 2.07289 2.12339 2.08602 2.07103 1.93955 1.86925 1.86696 1.92983 1.93354 1.92273 2.10943 2.08834 2.08542 2.10648 2.09408 2.08262 2.10604 2.09406 2.08299 2.10747 2.08874 2.08697 2.10568 2.06733 2.11016 2.10700 2.07801 2.09817 1.93297 1.92314 1.93389 1.89119 1.89237 1.88903 1.92514 1.92953 1.92232 1.89259 1.89741 1.89609 1.93268 1.92305 1.92497 1.89504 1.88923 1.89801 2.09860 2.08805 2.09653 2.09922 2.08808 2.09587 2.09996 2.08736 2.09587 2.10097 2.08709 2.09512 2.10002 2.08806 2.09511 2.09979 2.08854 2.09485 2.08224 2.10048 2.10046 2.08207 2.09965 2.10145 2.08253 2.10030 2.10035 3.29541 3.07537 -1.69327 0.70485 2.81737 -1.43914 -0.08883 2.02063 -2.20139 -1.31407 1.70982 2.90658 -0.35271 0.78740 -2.47190 3.07522 -0.06659 -1.14000 2.00138 1.03220 -2.10961 2.65851 -0.56375 0.56587 -2.65639 -1.59775 1.46317 3.04160 -0.10055 0.01402 -3.12813 -3.03959 0.10361 -0.01440 3.12879 3.13957 -0.00791 -0.00181 3.13389 3.14061 0.00487 -0.00120 -3.13693 3.06809 -0.08845 0.00649 3.13313 -3.07062 0.07357 -0.00727 3.13692 1.04855 3.14080 -1.05223 -1.02487 1.06739 -3.12564 3.12151 -1.06941 1.02074 0.97492 -1.11817 3.06939 3.09054 0.99745 -1.09818 -1.04954 3.14056 1.04493 1.10167 -3.08471 -0.98914 -1.01469 1.08212 -3.10550 3.12756 -1.05881 1.03675 -0.00484 3.13299 3.13731 -0.00804 0.00304 3.14021 -3.13270 0.00447 -0.00298 3.13706 -3.12972 0.01032 0.00565 -3.13755 -3.13754 0.00244 0.00300 -3.13849 3.13859 -0.00289 0.00453 -3.13839 -3.13968 0.00058 -0.00421 3.13799 3.14117 0.00018 -0.00123 3.13707 -3.13838 -0.00008 0.00011 3.14038 -3.13993 0.00034 0.00382 -3.13838 -3.13616 0.00482 -0.00177 -3.14006 3.13972 0.00142 -0.00087 -3.14115 -3.14114 0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.004669 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.830042e-09 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 26 3 23 7 23 4 5 6 8 11 9 12 10 13 14 15 16 17 27 18 28 19 29 20 30 21 31 22 32 33 34 35 36 37 38 39 40 41 24 42 25 43 26 44 24 45 25 46 26 47 48 49 50 1.4977 1.2505 1.4905 1.2403 1.5533 1.5529 1.557 1.4214 1.4164 1.4184 1.4138 1.4178 1.4173 1.5494 1.5502 1.5493 1.4107 1.096 1.4106 1.0953 1.4128 1.0956 1.4138 1.0944 1.4144 1.0935 1.4115 1.0948 1.1053 1.1049 1.1053 1.1038 1.1046 1.1053 1.1044 1.1051 1.1037 1.415 1.096 1.4152 1.0959 1.4129 1.096 1.4128 1.0959 1.4124 1.0961 1.4141 1.096 1.0958 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 7 1 1 1 4 4 5 3 3 8 3 3 9 3 3 10 2 2 2 14 14 15 4 4 17 5 5 18 6 6 19 4 4 20 5 5 21 6 6 22 7 7 7 33 33 34 7 7 7 36 36 37 7 7 7 39 39 40 8 8 24 9 9 25 10 10 26 11 11 24 12 12 25 13 13 26 17 17 20 18 18 21 19 19 22 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 23 23 4 5 6 5 6 6 8 11 11 9 12 12 10 13 13 14 15 16 15 16 16 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 24 42 42 25 43 43 26 44 44 24 45 45 25 46 46 26 47 47 20 48 48 21 49 49 22 50 50 129.4376 133.9875 108.0062 107.4837 108.8878 112.0158 112.8248 107.4592 119.5985 121.6028 118.4632 120.0332 121.1986 118.7682 121.6614 119.5198 118.6615 111.1287 107.0999 106.9698 110.5682 110.7846 110.1652 120.8611 119.6531 119.4858 120.692 119.9819 119.3252 120.6668 119.9813 119.3464 120.7489 119.6766 119.5744 120.6467 118.4494 120.9031 120.7222 119.061 120.2167 110.7492 110.1879 110.8032 108.3578 108.4273 108.2332 110.3039 110.5529 110.1404 108.4386 108.7135 108.6377 110.7347 110.1824 110.2946 108.5776 108.2444 108.7466 120.2411 119.6363 120.1223 120.2765 119.6382 120.0848 120.3188 119.5972 120.0839 120.3768 119.5817 120.0414 120.322 119.6371 120.0408 120.309 119.665 120.0259 119.3033 120.3491 120.3476 119.2942 120.3014 120.4042 119.3205 120.3379 120.3416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 1 23 2 17 -1 188.81 -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 3 23 23 23 23 23 23 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 2 2 2 15 15 15 16 16 16 2 2 2 14 14 14 16 16 16 2 2 2 14 14 14 15 15 15 4 4 27 27 5 5 28 28 6 6 29 29 4 4 30 30 5 5 31 31 6 6 32 32 8 8 42 42 9 9 43 43 10 10 44 44 11 11 45 45 12 12 46 46 13 13 47 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 3 3 3 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 7 4 5 6 14 15 16 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 17 27 17 27 20 30 20 30 18 28 18 28 21 31 21 31 19 29 19 29 22 32 22 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 24 42 24 42 25 43 25 43 26 44 26 44 24 45 24 45 25 46 25 46 26 47 26 47 20 48 20 48 21 49 21 49 22 50 22 50 17 48 17 48 18 49 18 49 19 50 19 -97.0097 40.3526 161.393 -82.4886 -5.1435 115.7168 -126.186 -75.289 97.9563 166.5349 -20.2198 45.1157 -141.639 176.212 -3.792 -65.3018 114.6942 59.1565 -120.8475 152.3246 -32.297 32.4261 -152.1954 -91.5413 83.8372 174.263 -5.7666 0.806 -179.2235 -174.1479 5.9446 -0.8284 179.2641 179.8913 -0.4457 -0.1048 179.5582 179.9371 0.2702 -0.0669 -179.7337 175.7878 -5.0705 0.3708 179.5126 -175.9323 4.2166 -0.415 179.7339 60.0791 179.956 -60.2878 -58.7175 61.1594 -179.0844 178.8535 -61.2696 58.4866 55.8551 -64.0716 175.8593 177.0702 57.1435 -62.9256 -60.1394 179.934 59.8649 63.1238 -176.7379 -56.6715 -58.1368 62.0015 -177.9321 179.1998 -60.6619 59.4045 -0.2775 179.5072 179.752 -0.4633 0.174 179.9216 -179.4913 0.2564 -0.1707 179.7398 -179.3178 0.5927 0.3249 -179.7674 -179.7675 0.1402 0.1708 -179.823 179.8294 -0.1644 0.2591 -179.8171 -179.8915 0.0323 -0.2427 179.7946 179.9736 0.0109 -0.0695 179.7416 -179.816 -0.0049 0.0068 179.9304 -179.9033 0.0204 0.2198 -179.8174 -179.6875 0.2753 -0.1014 -179.9123 179.8923 0.0814 -0.0505 -179.9742 -179.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2701999999998 AuxInfo=1/0/N:14,15,16,24,25,26,17,20,18,21,19,22,8,11,9,12,10,13,23,4,5,6,7,3,2,1/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.3,21.3,22.3,25.2,26.2/rA:50N2N2CC3C3C3CC3C3C3C3C3C3CCCC3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s1s2;s17s20;s18s21;s19s22;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.467724 0.000000 1.486649 3.636324 0.000000 2.423299 3.958646 1.536478 0.000000 2.445280 4.889565 1.535867 2.549603 0.000000 2.487043 4.074369 1.536918 2.564086 2.459164 0.000000 3.670504 1.490901 4.809432 4.765976 6.045863 5.409615 0.000000 3.140532 3.794104 2.542765 1.405525 3.840079 3.000421 4.413016 0.000000 3.758245 6.129250 2.528679 3.097034 1.406369 3.004237 7.266445 4.319649 0.000000 3.743875 5.102381 2.556814 2.946470 3.320743 1.402599 6.317644 3.051042 3.309320 0.000000 3.335508 4.971859 2.558477 1.400083 2.885785 3.774718 5.557337 2.419953 3.156675 4.052732 0.000000 2.753091 5.146102 2.571917 3.650138 1.399939 3.529526 6.258519 4.952402 2.421455 4.591808 3.802774 0.000000 2.862455 4.091145 2.544731 3.818297 3.223216 1.402739 5.556834 4.174685 3.919041 2.420654 5.034767 3.879240 0.000000 3.966745 2.480338 5.238892 5.198941 6.197888 6.157933 1.538504 5.166333 7.479738 7.191554 5.674405 6.133704 6.350225 0.000000 4.205215 2.466713 4.970797 4.466395 6.321263 5.565178 1.539354 3.765145 7.358307 6.182671 5.169601 6.799759 6.016643 2.528562 0.000000 4.854885 2.412993 6.025790 6.126831 7.288347 6.365261 1.535968 5.651318 8.528040 7.251889 7.028698 7.453369 6.248257 2.530447 2.532329 0.000000 4.370854 4.721980 3.831864 2.430676 4.967934 4.353954 4.964690 1.395504 5.281184 4.182512 2.795152 6.060847 5.555491 5.640325 3.931378 6.203011 0.000000 4.873713 7.319148 3.822055 4.404544 2.430755 4.282053 8.448522 5.673626 1.395284 4.567439 4.201944 2.796395 4.990756 8.509728 8.619771 9.717255 6.554721 0.000000 4.871285 5.946218 3.842133 4.321206 4.510738 2.428520 7.199287 4.228112 4.390074 1.397585 5.437460 5.683031 2.793683 8.218305 7.094836 7.925090 5.264800 5.484400 0.000000 4.514898 5.712097 3.844120 2.427919 4.276239 4.920968 6.004727 2.791857 4.383964 4.961270 1.399441 5.167562 6.229373 6.109568 5.290634 7.479367 2.417711 5.335068 6.277872 0.000000 4.151779 6.522458 3.852399 4.810655 2.426816 4.666784 7.603658 6.170547 2.791443 5.567339 4.706858 1.399806 4.961468 7.359534 8.152122 8.794168 7.198963 2.417085 6.565189 5.995684 0.000000 4.232202 5.104891 3.834173 4.955818 4.440320 2.428656 6.541346 5.096788 4.866731 2.793798 6.203081 5.126207 1.397588 7.493074 6.949338 7.018040 6.407766 5.842630 2.417421 7.319880 6.061887 0.000000 1.249591 1.237141 2.453725 2.934871 3.660587 3.133306 2.474178 3.124181 4.912510 4.263215 3.943768 3.973873 3.359507 3.046147 3.114148 3.629162 4.232685 6.089422 5.273519 4.870241 5.364975 4.574092 0.000000 4.941743 5.610954 4.345049 2.809537 5.146744 5.158110 5.745322 2.422330 5.309930 5.017427 2.424742 6.154109 6.450613 6.099512 4.734505 7.110768 1.399639 6.412746 6.206119 1.396584 7.128092 7.410900 4.995584 0.000000 5.035256 7.491419 4.344592 5.121146 2.809406 4.976386 8.599711 6.477947 2.422453 5.562551 4.877868 2.425919 5.439450 8.460614 8.974168 9.839204 7.416426 1.399694 6.485246 6.072573 1.396229 6.381619 6.281800 7.245270 0.000000 5.070992 5.948880 4.345331 5.162106 4.974399 2.808869 7.299592 5.121706 5.069092 2.423916 6.374936 5.912506 2.423807 8.353735 7.441814 7.819393 6.286428 6.065135 1.398057 7.344331 6.786397 1.397974 5.404794 7.308841 6.857890 0.000000 3.162230 3.386043 2.737229 2.168184 4.203014 2.710988 4.141661 1.091664 4.771847 2.762784 3.411397 5.289326 3.656558 5.165687 3.595768 5.166829 2.155123 6.164606 3.712570 3.883468 6.575307 4.416217 2.919981 3.408883 6.950306 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3.076260 4.087558 0.000000 2.302479 4.398400 2.763555 3.830166 2.160387 3.866227 5.355984 5.013131 3.422205 5.114860 4.085389 1.093476 4.053886 5.056327 6.589739 6.016066 6.119555 3.912355 6.221158 5.387081 2.187449 5.381547 3.307264 6.284953 3.447549 6.340342 5.288773 4.329596 5.433482 3.599531 0.000000 2.475062 3.932768 2.746551 4.169183 3.323429 2.171389 5.408259 4.650072 4.269715 3.428862 5.329915 3.660672 1.094808 6.038137 6.201787 5.986996 6.051336 5.260992 3.913176 6.590379 4.779738 2.178585 3.110381 6.903325 5.483364 3.443411 4.182242 4.557344 4.339107 5.440900 3.470530 0.000000 3.654090 2.776626 4.380044 3.750353 5.316680 5.554406 2.199080 3.688249 6.427629 6.367746 3.869515 5.476579 6.232711 1.105346 2.791991 3.516289 3.780547 7.473226 7.609179 3.957158 6.676267 7.495041 2.915587 3.920652 7.589149 8.113962 4.129110 6.672757 6.232372 4.414498 4.914961 5.975165 0.000000 4.980103 3.461643 5.973449 5.512067 6.868944 7.078288 2.191594 5.366092 8.071668 7.982651 5.632397 6.803670 7.543164 1.104908 2.803046 2.807525 5.373234 9.051584 9.149793 5.639043 7.944514 8.767299 4.051885 5.516455 9.002133 9.509369 5.643089 8.394388 7.936810 6.087748 6.055137 7.123163 1.792181 0.000000 3.657065 2.779068 4.808321 4.715786 5.486678 6.018403 2.199739 4.977978 6.781451 7.112984 4.879698 5.205883 6.378969 1.105311 3.515111 2.794613 5.391895 7.659606 8.311252 5.301657 6.309514 7.690686 2.967818 5.551055 7.461760 8.572219 5.267112 7.270696 7.188968 5.101396 4.369114 5.824425 1.793292 1.790745 0.000000 4.968496 2.658869 5.813360 5.554527 7.244650 6.083810 2.192953 4.707342 8.366130 6.729751 6.460761 7.659980 6.247532 3.509130 1.103838 2.788384 4.956794 9.657343 7.441290 6.645846 9.055387 7.006585 3.760243 5.971109 9.971887 7.573577 4.220751 8.356844 6.933427 7.259433 7.024898 6.080017 3.793787 3.823776 4.362681 0.000000 4.504712 2.730803 5.082134 4.407403 6.469378 5.636981 2.196700 3.509505 7.479189 6.159656 5.076873 6.996858 6.194112 2.776323 1.104598 3.507739 3.438955 8.760977 7.102314 5.028668 8.356586 7.130810 3.441278 4.285310 9.157623 7.549400 3.390122 7.418841 6.099591 5.954877 6.502522 6.160110 2.563327 3.129685 3.794197 1.791618 0.000000 5.639910 3.415776 6.514020 5.995758 7.810375 7.137587 2.191939 5.254273 8.947674 7.810798 6.552080 8.096481 7.496265 2.817259 1.105276 2.784233 5.156839 10.160575 8.717075 6.474602 9.422869 8.434776 4.446361 5.814556 10.381302 9.009269 5.121859 9.011877 7.833100 7.315955 7.419570 7.264822 3.173486 2.620346 3.830008 1.795261 1.795027 0.000000 4.497382 2.722147 5.937989 6.263497 6.795867 6.678604 2.198085 6.278704 8.194372 7.881478 6.875278 6.466203 6.523782 2.790373 3.509143 1.104410 6.910729 9.135638 8.791144 7.458313 7.625016 7.595743 3.534774 7.481875 8.892067 8.671014 6.112798 8.668308 8.259517 7.166807 5.464676 5.774688 3.804535 3.149433 2.578924 3.799823 4.363300 3.802861 0.000000 5.634907 3.414267 6.926498 6.898767 7.968531 7.651791 2.191595 6.602513 9.306253 8.679015 7.450818 7.826269 7.664114 2.813520 2.791127 1.105148 6.911371 10.348421 9.587848 7.726842 9.042655 8.677925 4.489213 7.478023 10.237792 9.593666 6.444769 9.645013 8.926515 7.923426 6.902283 7.079691 3.828423 2.618410 3.164142 3.148905 3.803681 2.577125 1.794093 0.000000 4.974693 2.661874 6.283631 6.528787 7.428715 6.689324 2.191928 6.182400 8.762334 7.728844 7.381556 7.389096 6.457246 3.510965 2.781948 1.103677 6.767811 9.869787 8.451644 7.879982 8.675264 7.304942 3.820254 7.606467 9.838484 8.266722 5.759125 9.048478 8.156810 7.883987 6.491457 5.867831 4.362325 3.823969 3.800297 2.572873 3.797920 3.129165 1.789144 1.795399 0.000000 5.165918 4.880845 4.742569 3.451462 6.008483 5.066385 5.074190 2.172639 6.433072 4.844380 3.916290 7.046113 6.160887 5.153220 4.355740 6.568700 1.096038 7.739733 5.777863 3.436480 8.260797 6.918402 4.778775 2.181734 8.572708 6.757454 2.492136 5.949479 4.270245 5.010660 7.053650 6.632932 4.280515 5.662445 5.949572 4.705675 3.268251 4.952163 7.224122 7.001078 6.830404 0.000000 5.902220 8.327350 4.746519 5.213911 3.447175 5.052623 9.403761 6.437995 2.172530 5.084232 4.962922 3.914879 5.784341 9.034360 10.141072 10.484845 7.269669 1.095943 5.839153 6.002531 3.435892 6.458334 7.094947 7.085782 2.181500 6.488300 6.926540 2.489004 4.911632 4.246605 5.008219 6.120467 8.374902 10.001437 8.672039 10.530248 9.578546 11.048841 10.192954 11.363742 10.875045 8.249988 0.000000 5.881233 7.125889 4.770476 5.030075 5.391611 3.447885 8.384887 4.861611 5.044103 2.174173 6.049137 6.682993 3.914377 8.932905 8.333571 9.503490 5.744648 6.105969 1.096034 6.780522 7.518878 3.436030 6.403472 6.652061 7.276454 2.179460 4.394066 4.200962 2.491122 6.511208 7.183493 5.009171 8.336387 9.915980 9.182178 8.121484 7.703562 9.374631 9.747807 10.442562 9.340201 5.983483 6.211457 0.000000 5.422423 6.385808 4.765172 3.447803 4.942751 5.940255 6.540585 3.912820 5.041666 6.021315 2.174758 5.590126 7.247801 5.613283 6.734170 7.978380 3.436173 5.757367 7.359506 1.095929 6.247812 8.392141 5.699900 2.178835 6.328214 8.448182 5.008833 4.952702 5.230628 2.494939 5.893023 7.492177 4.552271 6.101368 5.799554 7.550883 5.884700 7.195830 8.133265 8.379604 8.696132 4.346733 6.175478 7.678002 0.000000 4.756082 6.907714 4.760485 5.710967 3.445508 5.684283 7.777497 7.071540 3.913619 6.691661 5.545178 2.176100 5.850695 7.265271 9.042312 8.351471 8.077986 3.436220 7.681484 6.782792 1.096125 6.960318 5.819374 7.960300 2.178628 7.806750 7.480670 5.008835 6.919071 4.656596 2.518097 5.371982 7.074096 8.154852 6.450018 9.529725 8.911207 9.814951 7.667642 9.166541 8.877172 9.105142 4.346323 8.536804 6.972230 0.000000 4.856378 5.877702 4.742943 5.975357 5.278170 3.447263 7.345492 6.141740 5.738302 3.914566 7.242214 5.832244 2.173606 8.231841 7.818867 7.827933 7.487795 6.636067 3.435367 8.416509 6.716969 1.095954 5.308156 8.531046 7.087070 2.179899 5.404819 5.699750 5.010058 7.448525 5.853030 2.504878 8.151916 9.282052 8.164165 7.403000 7.752346 8.904964 7.756232 8.915248 7.422200 7.849696 7.220367 4.345676 9.377720 7.353114 0.000000 6.044256 6.211190 5.497060 3.948223 6.284923 6.306985 6.165723 3.444134 6.511367 6.144261 3.446547 7.169762 7.595554 5.575756 5.763959 7.687159 2.184001 7.547945 7.304203 2.182043 8.127634 8.560559 5.898650 1.095843 8.302991 8.439673 4.344328 6.136105 5.314728 4.344936 7.306339 7.976410 4.498976 5.902358 6.203891 6.471299 4.724786 6.113510 8.173682 7.970297 8.252699 2.518691 7.958570 7.471210 2.515122 8.916896 9.557482 0.000000 6.125872 8.539086 5.496907 6.243639 3.944055 6.140596 9.517712 7.635313 3.444355 6.686639 5.900247 3.446818 6.546767 9.001073 10.569372 10.337809 8.549388 2.183805 7.535698 7.043461 2.182351 7.411741 7.330358 8.297095 1.095924 7.873477 8.130804 4.341985 6.727105 4.929391 4.357459 6.457215 8.556975 9.920243 8.358112 11.037876 10.215783 11.406440 9.800668 11.182400 10.822795 9.602802 2.517550 8.151039 7.099461 2.515780 7.945378 9.198632 0.000000 6.163254 7.238159 5.499580 6.310286 6.084834 3.945042 8.643470 6.234248 6.055215 3.445151 7.531756 7.059219 3.444782 9.470692 8.765463 9.420967 7.376358 6.998628 2.182002 8.503417 7.884021 2.183170 6.634837 8.441474 7.863837 1.095819 5.498712 5.570658 4.342724 7.878807 7.364838 4.350365 9.143282 10.499485 9.598084 8.335364 8.425620 9.853050 9.552530 10.450480 9.039249 7.593429 7.267586 2.515793 9.464357 8.734948 2.516107 9.361444 8.699542 0.000000 0.2459368 0.1540524 0.1423935 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= 297 297 298 298 298 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 106648 LenC2= 18321 LenP2D= 56726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.59D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 299 299 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1036.54122229301 -1036.67532031823 -0.134098025222 -1036.88028932375 -0.204969005521 -1034.88877048315 1.991518840604 -1036.69028195396 -1.801511470814 -1036.98966490858 -0.299382954618 -1036.99550079214 -0.005835883563 -1036.99711400560 -0.001613213459 -1036.99736305869 -0.000249053087 -1036.99737979901 -0.000016740320 -1036.99755004350 -0.000170244487 -1036.99756038943 -0.000010345932 -1036.99755672166 0.000003667768 -1036.99756129032 -0.000004568654 -1036.99756139742 -0.000000107102 -1036.99756140633 -0.000000008908 -1036.99756140696 -0.000000000631 -1036.99756140700 -0.000000000046 -1036.99756140707 -0.000000000067 -1036.99756141 19 1.032517296850e+03 -6.874123123468e+03 2.571817398116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.36571621e-01 -5.37599083e-01 3.57775181e-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 7 7 6 6 6 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 -0.000528139 0.002107324 -0.001351054 -0.007359392 -0.002825720 -0.000031595 0.001578196 -0.004148004 -0.005863792 0.006600033 0.007407994 -0.000638882 -0.006246627 0.000117184 0.003514493 -0.004876186 -0.006941910 -0.003172288 -0.002104518 0.003945183 0.000888745 -0.004174024 0.006479631 0.000722586 -0.000533471 0.000320245 0.004913874 0.002602883 -0.004283816 0.005545164 0.006524679 -0.004380886 -0.005634493 -0.007865305 0.001187194 -0.008095757 -0.001387886 0.001128687 -0.008992740 0.001755171 -0.000800868 -0.004511607 -0.001103410 -0.001775317 0.003950364 -0.002220524 0.003365193 -0.000613673 -0.007640526 0.001287972 0.004971804 0.006075066 -0.000779170 0.006882762 0.002241985 0.000129360 0.008577747 0.004438694 -0.008288047 -0.002094852 0.001911872 0.000052572 -0.008682437 -0.000714438 0.007015882 -0.005852852 0.009251478 0.005559857 -0.005970353 -0.003862689 -0.008159813 0.006598031 0.010200841 -0.001419594 -0.003410239 0.000197883 0.009249731 0.005547147 -0.000865126 0.002525411 0.000388926 -0.000319936 0.000091746 0.003416362 -0.000864134 -0.002555029 0.001438810 0.001299458 0.000878838 -0.000393726 -0.002876282 -0.000152583 0.002467094 -0.001070765 -0.001612391 -0.001735312 0.005124849 -0.002858742 0.003779690 -0.006518770 -0.002973744 0.000472943 0.000788314 0.004423544 -0.003586503 -0.000762354 0.005185397 0.003026665 0.005291435 -0.002293003 -0.000850725 -0.006251528 -0.003395031 -0.002632875 0.002491966 0.000867504 -0.004515455 -0.005779156 -0.005148903 -0.000823831 0.000618715 0.001532877 0.004827006 -0.003956265 0.000815270 0.002836125 0.003751075 -0.000553015 0.003587256 0.000903593 0.000074829 0.005032713 0.001903693 -0.004294267 -0.000375007 0.001132004 -0.000188591 -0.004954092 -0.000539271 0.004053385 -0.002390769 -0.001642369 -0.004050202 0.003014790 0.005330187 -0.000679184 -0.001852204 0.000049022 0.004755025 0.002626016 0.010200841 0.004134767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.00571682872 -1037.00573110964 -0.000014280920 -1037.00573107011 0.000000039533 -1037.00573111586 -0.000000045748 -1037.00573112801 -0.000000012154 -1037.00573112979 -0.000000001780 -1037.00573112988 -0.000000000087 -1037.00573112992 -0.000000000039 -1037.00573113 8 1.031456094684e+03 -6.826825249092e+03 2.548814256667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -14.003085 -14.001822 -9.977118 -9.971634 -9.959836 -9.918400 -9.914763 -9.911264 -9.908724 -9.908309 -9.907540 -9.905232 -9.903877 -9.903076 -9.902442 -9.901767 -9.901431 -9.901175 -9.901002 -9.900418 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0.166136 0.168257 0.172122 0.176484 0.179792 0.187249 0.192860 0.195235 0.197973 0.210630 0.212417 0.217420 0.222362 0.225184 0.226825 0.236884 0.243570 0.244630 0.250147 0.254393 0.260714 0.261532 0.267690 0.273770 0.275316 0.277346 0.279985 0.286424 0.291181 0.298040 0.303534 0.306752 0.312374 0.322081 0.325235 0.331553 0.335732 0.336471 0.342198 0.342240 0.346693 0.351707 0.361557 0.362965 0.365448 0.368945 0.369858 0.375289 0.376645 0.381084 0.388181 0.393042 0.396046 0.399645 0.405239 0.405414 0.411573 0.413186 0.419392 0.423413 0.428006 0.431047 0.435960 0.438800 0.441704 0.448240 0.452558 0.466001 0.470470 0.478368 0.487708 0.491231 0.499307 0.501123 0.513409 0.516081 0.522908 0.531325 0.544288 0.553013 0.567392 0.572481 0.587936 0.590002 0.601984 0.604912 0.620111 0.624409 0.626884 0.631344 0.635588 0.651461 0.655608 0.660481 0.672411 0.684265 0.691022 0.703538 0.710105 0.721843 0.729762 0.737038 0.751032 0.779872 0.789285 0.808013 0.825551 0.841722 0.851867 0.877878 0.886961 0.910200 0.914803 0.919082 0.929609 0.935198 0.944539 0.955460 0.959411 0.967330 0.978377 0.979826 0.984395 1.008303 1.019990 1.029994 1.047111 1.052340 1.059059 1.067152 1.074932 1.079308 1.095218 1.115527 1.115688 1.127203 1.134527 1.145339 1.153407 1.161445 1.168046 1.190372 1.207817 1.219988 1.241325 1.253753 1.270111 1.276839 1.296721 1.331750 1.350418 1.374286 1.398421 1.406459 1.426610 1.485019 1.519421 1.533490 1.540488 1.557493 22.288632 22.385391 22.400256 22.459682 22.517424 22.556737 22.560440 22.566038 22.569857 22.576954 22.596881 22.629451 22.639197 22.643032 22.652284 22.660951 22.690480 22.696688 22.700535 22.707177 22.765125 22.780219 22.783968 22.801911 31.542008 31.587131 22.045107 22.044779 15.951258 15.958463 15.962635 15.954277 15.954363 15.953713 15.955636 15.955650 15.955650 15.953772 15.953995 15.955465 15.955928 15.955787 15.955515 15.954124 15.955904 15.955892 15.953912 15.954222 15.954143 15.956074 15.955468 15.956789 2.006597 1.894374 1.580569 1.494166 1.492110 1.540685 1.633994 1.584722 1.615537 1.619330 1.624389 1.649889 1.358107 1.348051 1.660209 1.461972 1.454151 1.515183 1.493817 1.499850 1.524805 1.521924 1.140841 1.073240 1.032332 1.287128 1.302786 1.338565 1.361820 1.073060 1.077510 1.325595 1.363094 1.333283 1.215775 1.422698 1.212852 1.234188 1.211893 1.215320 1.125505 1.075046 1.251772 1.131482 1.229621 1.225415 1.066846 1.147800 1.310739 1.024871 1.356139 1.346371 1.319521 1.315906 1.362459 1.387749 1.465172 1.212432 1.139515 1.255141 1.187638 1.160346 1.326692 1.738342 1.750594 1.449270 1.415895 1.398462 1.379130 1.461531 1.488806 1.923169 1.948913 1.375237 1.359718 1.531814 1.612608 1.274417 1.336035 1.502739 1.269742 1.141384 1.141240 1.198681 1.133591 1.164449 1.142687 1.158742 1.274958 1.187513 1.223115 1.189558 1.207882 1.322352 1.214224 1.014984 0.882446 1.224974 1.478726 1.309974 1.369745 1.451819 1.362786 1.498992 1.368753 1.287197 1.307150 1.211089 1.162559 1.168365 1.570804 1.203338 1.252808 1.355351 1.347232 1.309323 1.328564 1.282433 1.352194 1.417927 1.245319 1.371916 1.302566 1.468339 1.718078 1.461062 1.368481 1.417252 1.321601 1.564532 1.419600 1.537419 1.526646 1.624413 1.644456 1.681750 1.641308 1.972781 1.804364 1.888521 1.832770 1.514602 1.520819 1.643012 1.487209 1.651729 1.823925 1.818284 1.926734 1.982936 1.753793 1.578698 2.370766 1.935566 1.902079 2.353301 2.016586 1.910998 2.028777 1.820627 1.837359 2.267618 2.122876 1.983533 1.856385 1.865920 2.102182 2.109174 2.128373 1.996162 2.322032 1.967357 1.999888 2.068466 2.001142 1.965936 1.773469 1.863004 1.953033 1.862097 1.837398 2.237340 2.541853 2.628039 2.571798 2.636684 2.941970 2.295423 1.991461 1.897612 2.087652 2.032883 2.392792 2.198199 2.460532 2.792192 2.337732 2.737773 2.332243 2.350409 2.394734 2.863469 2.543669 2.751037 2.952365 2.900077 2.820506 2.952236 2.923707 2.960478 2.821782 2.898028 2.912477 3.014312 2.924976 2.936821 2.892634 2.954930 2.657960 2.978831 2.899142 2.977703 2.914857 2.735560 2.851484 3.042486 2.833100 2.940415 2.871931 2.650390 2.832168 2.661896 2.610143 2.626200 2.630636 2.686129 2.641139 2.639989 2.695059 2.594915 2.617354 2.758490 2.813988 2.700625 2.805891 2.796612 2.998151 2.823284 3.069093 2.849172 3.447380 3.841068 3.027134 3.181341 3.311414 3.496890 57.409390 57.406252 57.406343 57.407849 57.413782 57.407676 57.410054 57.407523 57.406069 57.406622 57.403392 57.398410 57.392127 57.377085 57.393797 57.399111 57.398362 57.399201 57.399372 57.403016 57.396524 57.382388 57.382438 57.387136 80.066702 80.065849 1.031456094684D+03 PT24195.900S 2018-03-27T15:49:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N C C C 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 -0.063587 -0.013941 -0.080447 0.354645 0.337273 0.412431 0.189899 -0.360613 -0.332553 -0.381732 -0.388264 -0.415702 -0.396618 -0.710235 -0.696971 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42 43 44 45 46 47 48 49 50 N N C C C 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 -0.076679 -0.013672 -0.054092 0.341295 0.326502 0.394326 0.173381 -0.364583 -0.341341 -0.384033 -0.375751 -0.396607 -0.381669 -0.690003 -0.682974 -0.677902 -0.267654 -0.255037 -0.258792 -0.254921 -0.228753 -0.228093 -0.152459 -0.250985 -0.244763 -0.247130 0.264798 0.240053 0.258248 0.262627 0.280673 0.257208 0.234848 0.214166 0.220213 0.228754 0.231936 0.204602 0.221991 0.204572 0.229965 0.230571 0.224349 0.225408 0.227021 0.223380 0.223975 0.229846 0.225650 0.227535 0.00000 -4.28246454e-01 -6.57409150e-01 2.08205596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0885 -1.6710 0.5292 2.0633 -141.9860 -146.4679 -143.5371 2.8005 1.3356 1.3607 2.0110 -2.4709 0.4599 2.8005 1.3356 1.3607 2.3451 -36.0758 -97.2440 -4.5009 -52.8562 -50.0947 10.3029 -10.4842 -8.4587 8.8552 -5944.5294 -3102.2158 -2733.8116 -452.7622 -257.2601 -406.5003 -216.6179 -286.8947 -159.3783 -1727.8974 -1449.5794 -1000.5427 -55.9696 -67.7636 -80.6228 0 -1037.0057311 7.148E-9 4.827E-6 1.4951357,-1.8370502,0.3419145,2.0821271,0.9930192,1.0116243 C01 [X(C24H24N2)] -0.4282465 -0.6574091 0.2082056 @ -0.000006169 0.000006798 -0.000030241 -0.000002948 0.000000838 -0.000004646 0.000013053 -0.000002844 0.000029881 0.000001454 0.000000919 -0.000012935 -0.000004183 0.000003867 0.000003846 -0.000002826 -0.000005821 -0.000001629 0.000004531 -0.000003624 0.000004729 0.000000126 0.000000276 -0.000001328 -0.000004787 -0.000002080 0.000002591 -0.000000621 -0.000004349 0.000003904 0.000002553 -0.000002797 0.000002595 0.000000003 -0.000005269 -0.000005681 0.000002379 -0.000003636 0.000000743 -0.000005925 0.000013991 0.000000495 -0.000004049 0.000004133 -0.000004865 -0.000002957 0.000004647 -0.000005526 -0.000001752 -0.000000079 0.000001339 0.000004283 -0.000005118 -0.000000874 0.000001642 -0.000001231 0.000004392 -0.000000011 -0.000001236 -0.000002720 -0.000002205 -0.000001298 -0.000001294 0.000001628 -0.000000637 -0.000000881 -0.000006663 0.000000743 0.000008572 -0.000004614 -0.000001957 -0.000000805 0.000003372 -0.000001910 0.000002807 0.000002865 -0.000000722 0.000004992 -0.000000255 0.000001297 0.000002333 -0.000001017 -0.000001206 0.000002213 0.000001949 -0.000002902 -0.000000692 -0.000001064 -0.000000084 -0.000001359 0.000001926 0.000001632 0.000001581 0.000001796 0.000000827 -0.000000743 0.000001593 -0.000000349 0.000000476 -0.000001410 0.000002942 -0.000002529 0.000001469 0.000001915 -0.000003007 -0.000000061 0.000002695 0.000000315 0.000001212 0.000000870 0.000000983 -0.000000578 0.000003127 0.000000061 0.000002983 0.000003510 -0.000003256 0.000001233 0.000003318 -0.000000105 0.000001669 0.000004735 0.000001583 -0.000002478 0.000000097 -0.000000612 0.000000578 -0.000003073 0.000001223 0.000001189 -0.000003212 0.000002219 -0.000002487 -0.000001784 -0.000001455 0.000000994 -0.000000502 -0.000000244 0.000002504 -0.000000282 0.000001830 -0.000002937 -0.000001303 -0.000001246 0.000001078 -0.000002665 0.000000403 0.000001933 -0.000001206 0.000002567 316.2701999999998 AuxInfo=1/0/N:14,15,16,24,25,26,17,20,18,21,19,22,8,11,9,12,10,13,23,4,5,6,7,3,2,1/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.3,21.3,22.3,25.2,26.2/rA:50N2N2CC3C3C3CC3C3C3C3C3C3CCCC3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s1s2;s17s20;s18s21;s19s22;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000285089 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2701999999998 0 1 AuxInfo=1/0/N:14,15,16,24,25,26,17,20,18,21,19,22,8,11,9,12,10,13,23,4,5,6,7,3,2,1/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.3,21.3,22.3,25.2,26.2/rA:50N2N2CC3C3C3CC3C3C3C3C3C3CCCC3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s1s2;s17s20;s18s21;s19s22;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2168.inp" -scrdir="/scratch/" chk=000285089-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285089 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 14 14 12 12 12 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 14.0030740 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000049 0.098370 0.024542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.249629e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2209.5491261861 308 720 308 91 91 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 AuxInfo=1/0/N:14,15,16,24,25,26,17,20,18,21,19,22,8,11,9,12,10,13,23,4,5,6,7,3,2,1/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.3,21.3,22.3,25.2,26.2/rA:50N2N2CC3C3C3CC3C3C3C3C3C3CCCC3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s1s2;s17s20;s18s21;s19s22;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.482110 0.000000 1.497678 3.668712 0.000000 2.468620 3.887939 1.553317 0.000000 2.460096 4.906215 1.552917 2.575425 0.000000 2.485331 4.240682 1.556961 2.590990 2.507291 0.000000 3.715695 1.490516 4.858199 4.739336 6.026760 5.606153 0.000000 3.170383 3.709102 2.571778 1.421363 3.887436 3.042922 4.427583 0.000000 3.795866 6.185093 2.574586 3.193544 1.418449 3.049022 7.298961 4.448166 0.000000 3.775561 5.293563 2.598400 3.003485 3.376937 1.417802 6.567622 3.146707 3.368872 0.000000 3.401335 4.824546 2.593235 1.416410 2.923964 3.825803 5.401521 2.438336 3.287726 4.129840 0.000000 2.745350 5.107548 2.585489 3.635096 1.413753 3.617430 6.128190 4.954342 2.437397 4.684933 3.769475 0.000000 2.843045 4.349300 2.570531 3.855144 3.275436 1.417344 5.827716 4.219995 3.943790 2.438583 5.095003 3.997363 0.000000 3.876118 2.507436 4.902472 4.560391 5.824565 6.003648 1.549409 4.512113 7.058176 6.959320 4.812661 5.796169 6.456373 0.000000 4.668774 2.446116 5.521868 5.102482 6.873932 6.063567 1.550179 4.360939 8.009168 6.755438 5.817071 7.229398 6.401032 2.547817 0.000000 4.666487 2.443340 6.000468 6.129887 7.056069 6.654916 1.549287 5.900509 8.407966 7.731424 6.807253 6.936003 6.594137 2.550412 2.541495 0.000000 4.405230 4.540648 3.876335 2.463179 5.033539 4.421045 4.862104 1.410658 5.456274 4.316969 2.820286 6.056093 5.619844 4.745519 4.478944 6.401860 0.000000 4.913021 7.361886 3.878358 4.497662 2.458530 4.359890 8.435075 5.804370 1.410601 4.661899 4.319199 2.818970 5.052569 8.069808 9.255561 9.464836 6.730676 0.000000 4.910373 6.229395 3.896315 4.397916 4.569555 2.459603 7.556003 4.355068 4.429553 1.412839 5.531236 5.794710 2.818373 8.130578 7.644734 8.611553 5.438999 5.562341 0.000000 4.575775 5.491143 3.891800 2.460207 4.333772 4.993973 5.764047 2.816922 4.560461 5.079715 1.413773 5.133181 6.305583 5.032335 5.906768 7.247433 2.440262 5.501740 6.421139 0.000000 4.156951 6.485135 3.888017 4.824941 2.457210 4.776498 7.447668 6.204737 2.817522 5.688494 4.700459 1.414418 5.094995 6.995606 8.592826 8.186948 7.229911 2.440037 6.702331 5.989615 0.000000 4.233987 5.447930 3.876836 5.017523 4.494414 2.458688 6.920754 5.183221 4.881053 2.818634 6.284125 5.253492 1.411466 7.702780 7.331818 7.605035 6.520830 5.893706 2.439855 7.428296 6.205874 0.000000 1.250506 1.240322 2.487212 2.936940 3.667143 3.247897 2.515535 3.135733 4.961429 4.410470 3.904944 3.917512 3.500971 2.964224 3.467352 3.523736 4.202461 6.123399 5.468342 4.805294 5.314998 4.763485 0.000000 4.994554 5.376936 4.401534 2.852391 5.220752 5.242091 5.525804 2.450019 5.509179 5.163905 2.452517 6.138167 6.532940 5.006915 5.297635 7.067161 1.414952 6.608217 6.387923 1.412798 7.145760 7.537281 4.938017 0.000000 5.065450 7.497963 4.400994 5.183407 2.848134 5.085338 8.507599 6.570527 2.450642 5.686951 4.938028 2.452054 5.551654 8.049794 9.522088 9.374495 7.529371 1.415227 6.610622 6.156972 1.412394 6.494367 6.278265 7.358725 0.000000 5.102021 6.302622 4.403961 5.244336 5.035756 2.849225 7.718847 5.246514 5.092292 2.451073 6.474011 6.041194 2.450849 8.466525 7.912083 8.561464 6.450746 6.125239 1.412889 7.485295 6.935064 1.414141 5.622143 7.482080 6.979097 0.000000 3.183601 3.412990 2.762066 2.182453 4.248111 2.739508 4.306306 1.096046 4.875873 2.839805 3.433995 5.311453 3.690997 4.761067 4.130382 5.670847 2.171020 6.279209 3.829669 3.912927 6.626643 4.496468 2.994693 3.439095 7.045005 4.561538 0.000000 4.203738 6.420730 2.771437 3.080797 2.182748 2.893774 7.544049 4.113016 1.095281 2.739046 3.286379 3.433576 3.978994 7.392603 8.055707 8.753714 5.045340 2.168597 3.753131 4.397848 3.912728 4.734839 5.255294 5.170224 3.437773 4.648386 4.511227 0.000000 4.147290 5.631224 2.809604 2.661873 3.519804 2.182407 6.754228 2.758009 3.301853 1.095582 3.565150 4.919322 3.435716 6.969319 6.838768 8.054627 3.692836 4.595806 2.171085 4.329696 5.869808 3.914114 4.748230 4.389167 5.744882 3.438098 2.759463 2.464419 0.000000 3.585214 5.349386 2.799510 2.176893 2.524043 4.134929 5.966843 3.433410 2.792003 4.562505 1.094398 3.133496 5.307047 5.259509 6.592377 7.259277 3.914642 3.558262 5.949064 2.173418 3.835889 6.536960 4.315999 3.439743 4.023195 6.815833 4.343456 3.076260 4.087558 0.000000 2.302479 4.398400 2.763555 3.830166 2.160387 3.866227 5.355985 5.013131 3.422205 5.114860 4.085389 1.093476 4.053886 5.056327 6.589739 6.016067 6.119555 3.912355 6.221158 5.387081 2.187449 5.381546 3.307264 6.284953 3.447549 6.340341 5.288773 4.329596 5.433482 3.599531 0.000000 2.475062 3.932768 2.746550 4.169183 3.323429 2.171389 5.408259 4.650072 4.269714 3.428862 5.329915 3.660672 1.094808 6.038137 6.201786 5.986996 6.051336 5.260992 3.913177 6.590379 4.779738 2.178586 3.110381 6.903325 5.483364 3.443411 4.182242 4.557344 4.339108 5.440900 3.470529 0.000000 3.654090 2.776626 4.380045 3.750353 5.316681 5.554406 2.199080 3.688249 6.427629 6.367746 3.869516 5.476580 6.232711 1.105346 2.791990 3.516288 3.780547 7.473227 7.609180 3.957158 6.676268 7.495041 2.915587 3.920652 7.589150 8.113961 4.129110 6.672758 6.232372 4.414499 4.914961 5.975164 0.000000 4.980103 3.461643 5.973450 5.512068 6.868945 7.078288 2.191593 5.366092 8.071668 7.982651 5.632397 6.803670 7.543164 1.104908 2.803046 2.807524 5.373235 9.051585 9.149793 5.639043 7.944514 8.767299 4.051885 5.516455 9.002134 9.509369 5.643090 8.394388 7.936810 6.087749 6.055137 7.123163 1.792181 0.000000 3.657064 2.779069 4.808321 4.715786 5.486678 6.018403 2.199740 4.977979 6.781451 7.112984 4.879698 5.205883 6.378968 1.105312 3.515112 2.794613 5.391896 7.659606 8.311252 5.301657 6.309514 7.690686 2.967818 5.551055 7.461760 8.572218 5.267112 7.270696 7.188968 5.101396 4.369114 5.824424 1.793292 1.790746 0.000000 4.968496 2.658869 5.813360 5.554527 7.244651 6.083810 2.192953 4.707341 8.366130 6.729751 6.460761 7.659980 6.247531 3.509129 1.103837 2.788384 4.956794 9.657343 7.441290 6.645845 9.055387 7.006585 3.760243 5.971109 9.971887 7.573576 4.220750 8.356844 6.933426 7.259432 7.024898 6.080017 3.793786 3.823775 4.362681 0.000000 4.504712 2.730803 5.082134 4.407403 6.469378 5.636981 2.196700 3.509505 7.479189 6.159656 5.076873 6.996858 6.194112 2.776323 1.104598 3.507739 3.438956 8.760977 7.102314 5.028667 8.356586 7.130809 3.441278 4.285310 9.157623 7.549399 3.390122 7.418841 6.099591 5.954877 6.502522 6.160110 2.563327 3.129686 3.794198 1.791618 0.000000 5.639910 3.415777 6.514020 5.995758 7.810375 7.137587 2.191939 5.254274 8.947674 7.810799 6.552080 8.096482 7.496265 2.817259 1.105277 2.784233 5.156840 10.160575 8.717075 6.474602 9.422870 8.434776 4.446361 5.814556 10.381302 9.009268 5.121860 9.011877 7.833100 7.315955 7.419571 7.264822 3.173486 2.620346 3.830009 1.795261 1.795027 0.000000 4.497382 2.722147 5.937989 6.263497 6.795867 6.678604 2.198085 6.278704 8.194372 7.881478 6.875278 6.466203 6.523782 2.790374 3.509143 1.104410 6.910730 9.135638 8.791144 7.458313 7.625016 7.595743 3.534774 7.481874 8.892067 8.671013 6.112798 8.668308 8.259517 7.166807 5.464676 5.774688 3.804535 3.149433 2.578924 3.799823 4.363300 3.802862 0.000000 5.634907 3.414268 6.926499 6.898767 7.968531 7.651791 2.191595 6.602513 9.306252 8.679016 7.450818 7.826270 7.664114 2.813521 2.791127 1.105148 6.911372 10.348422 9.587848 7.726842 9.042655 8.677925 4.489213 7.478023 10.237792 9.593665 6.444769 9.645013 8.926516 7.923426 6.902283 7.079691 3.828422 2.618409 3.164142 3.148905 3.803681 2.577125 1.794093 0.000000 4.974693 2.661875 6.283632 6.528788 7.428716 6.689324 2.191929 6.182400 8.762334 7.728844 7.381557 7.389096 6.457246 3.510966 2.781948 1.103678 6.767812 9.869787 8.451645 7.879982 8.675265 7.304942 3.820255 7.606467 9.838485 8.266722 5.759125 9.048479 8.156810 7.883987 6.491457 5.867831 4.362325 3.823969 3.800298 2.572874 3.797920 3.129165 1.789144 1.795399 0.000000 5.165918 4.880845 4.742568 3.451461 6.008483 5.066384 5.074189 2.172638 6.433072 4.844380 3.916289 7.046112 6.160887 5.153219 4.355740 6.568700 1.096038 7.739732 5.777863 3.436480 8.260796 6.918401 4.778774 2.181734 8.572707 6.757453 2.492135 5.949478 4.270244 5.010660 7.053650 6.632932 4.280514 5.662445 5.949572 4.705674 3.268251 4.952163 7.224122 7.001078 6.830404 0.000000 5.902220 8.327351 4.746519 5.213912 3.447175 5.052623 9.403761 6.437995 2.172530 5.084232 4.962922 3.914879 5.784342 9.034360 10.141072 10.484846 7.269669 1.095943 5.839153 6.002531 3.435893 6.458335 7.094947 7.085782 2.181500 6.488300 6.926540 2.489004 4.911633 4.246606 5.008220 6.120467 8.374903 10.001438 8.672039 10.530248 9.578546 11.048842 10.192954 11.363743 10.875046 8.249987 0.000000 5.881234 7.125889 4.770477 5.030076 5.391611 3.447885 8.384888 4.861611 5.044103 2.174173 6.049138 6.682994 3.914377 8.932905 8.333570 9.503491 5.744649 6.105969 1.096034 6.780522 7.518878 3.436030 6.403472 6.652062 7.276454 2.179461 4.394066 4.200962 2.491122 6.511208 7.183493 5.009172 8.336388 9.915980 9.182178 8.121484 7.703562 9.374632 9.747807 10.442563 9.340201 5.983483 6.211457 0.000000 5.422424 6.385808 4.765173 3.447803 4.942752 5.940255 6.540586 3.912821 5.041666 6.021316 2.174759 5.590126 7.247801 5.613283 6.734170 7.978381 3.436174 5.757367 7.359506 1.095929 6.247812 8.392142 5.699901 2.178835 6.328214 8.448183 5.008833 4.952702 5.230629 2.494940 5.893023 7.492177 4.552272 6.101369 5.799554 7.550883 5.884701 7.195831 8.133265 8.379604 8.696133 4.346733 6.175478 7.678002 0.000000 4.756081 6.907714 4.760485 5.710967 3.445507 5.684282 7.777497 7.071540 3.913619 6.691661 5.545178 2.176100 5.850694 7.265272 9.042312 8.351471 8.077987 3.436220 7.681485 6.782792 1.096125 6.960318 5.819374 7.960300 2.178628 7.806749 7.480670 5.008835 6.919071 4.656596 2.518097 5.371981 7.074097 8.154852 6.450018 9.529725 8.911208 9.814951 7.667643 9.166541 8.877173 9.105141 4.346324 8.536805 6.972230 0.000000 4.856378 5.877701 4.742943 5.975357 5.278171 3.447263 7.345492 6.141740 5.738303 3.914566 7.242214 5.832244 2.173606 8.231841 7.818866 7.827933 7.487796 6.636067 3.435367 8.416509 6.716969 1.095955 5.308156 8.531046 7.087070 2.179899 5.404820 5.699751 5.010059 7.448525 5.853030 2.504879 8.151916 9.282052 8.164164 7.403000 7.752346 8.904964 7.756231 8.915248 7.422200 7.849696 7.220368 4.345677 9.377721 7.353114 0.000000 6.044256 6.211190 5.497061 3.948222 6.284924 6.306985 6.165723 3.444134 6.511367 6.144261 3.446548 7.169762 7.595554 5.575755 5.763959 7.687159 2.184001 7.547945 7.304203 2.182043 8.127634 8.560559 5.898650 1.095843 8.302992 8.439673 4.344328 6.136105 5.314728 4.344936 7.306340 7.976410 4.498976 5.902358 6.203891 6.471299 4.724786 6.113510 8.173682 7.970297 8.252699 2.518691 7.958570 7.471210 2.515123 8.916896 9.557482 0.000000 6.125872 8.539086 5.496907 6.243639 3.944054 6.140596 9.517712 7.635314 3.444355 6.686639 5.900246 3.446818 6.546767 9.001074 10.569372 10.337809 8.549388 2.183805 7.535698 7.043461 2.182351 7.411740 7.330358 8.297094 1.095924 7.873476 8.130804 4.341984 6.727105 4.929392 4.357459 6.457214 8.556975 9.920243 8.358112 11.037876 10.215783 11.406440 9.800668 11.182401 10.822795 9.602801 2.517550 8.151039 7.099461 2.515780 7.945378 9.198632 0.000000 6.163254 7.238159 5.499580 6.310286 6.084835 3.945042 8.643470 6.234247 6.055216 3.445151 7.531756 7.059219 3.444782 9.470692 8.765462 9.420967 7.376358 6.998628 2.182002 8.503417 7.884021 2.183170 6.634837 8.441474 7.863837 1.095819 5.498712 5.570658 4.342724 7.878806 7.364837 4.350365 9.143282 10.499485 9.598084 8.335364 8.425620 9.853050 9.552529 10.450480 9.039249 7.593429 7.267586 2.515793 9.464357 8.734948 2.516108 9.361444 8.699542 0.000000 C24H24N2 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 0 316.2701999999998 AuxInfo=1/0/N:14,15,16,24,25,26,17,20,18,21,19,22,8,11,9,12,10,13,23,4,5,6,7,3,2,1/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.3,21.3,22.3,25.2,26.2/rA:50N2N2CC3C3C3CC3C3C3C3C3C3CCCC3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s1s2;s17s20;s18s21;s19s22;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2459368 0.1540524 0.1423935 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= 106648 LenC2= 18321 LenP2D= 56726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.59D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 298 298 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1036.57426938892 -1036.69619051015 -0.121921121233 -1036.88928194652 -0.193091436369 -1035.00134194417 1.887940002346 -1036.72256998103 -1.721228036856 -1036.99931779109 -0.276747810065 -1037.00430517405 -0.004987382960 -1037.00540609893 -0.001100924882 -1037.00567165614 -0.000265557202 -1037.00569128195 -0.000019625815 -1037.00569657586 -0.000005293911 -1037.00570741488 -0.000010839015 -1037.00570408493 0.000003329946 -1037.00570782871 -0.000003743782 -1037.00570804051 -0.000000211802 -1037.00570804665 -0.000000006133 -1037.00570804708 -0.000000000429 -1037.00570804723 -0.000000000158 -1037.00570804729 -0.000000000060 -1037.00570805 19 1.031456158020e+03 -6.826825010963e+03 2.548814018710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 4.82D+02 6.44D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.28D+02 2.03D+00. 150 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 5.40D-01 5.47D-02. 150 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.62D-04 9.81D-04. 97 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 5.19D-08 1.83D-05. 10 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 6.00D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.07D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 710 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.263 -11.411 261.151 -5.423 2.854 249.049 514.026 -49.922 478.868 -6.046 10.963 488.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11961S 2018-03-29T04:47:03.000+02:00 -14.00310 -14.00184 -9.97714 -9.97164 -9.95983 -9.91839 -9.91476 -9.91126 -9.90872 -9.90831 -9.90753 -9.90523 -9.90387 -9.90308 -9.90244 -9.90177 -9.90143 -9.90117 -9.90101 -9.90042 -9.89886 -9.89774 -9.89442 -9.88636 -9.88480 -9.88479 -0.87805 -0.83749 -0.78246 -0.77262 -0.76840 -0.73040 -0.71402 -0.67800 -0.67488 -0.66941 -0.66801 -0.66574 -0.62224 -0.61980 -0.61803 -0.55644 -0.55076 -0.54668 -0.54088 -0.53528 -0.52914 -0.51513 -0.47155 -0.46658 -0.46136 -0.43770 -0.43427 -0.41358 -0.41263 -0.40057 -0.39894 -0.39577 -0.39383 -0.39127 -0.38386 -0.37727 -0.37510 -0.36988 -0.36827 -0.36413 -0.35575 -0.35123 -0.33944 -0.33453 -0.32194 -0.32146 -0.32029 -0.31903 -0.31777 -0.31439 -0.30527 -0.30161 -0.29891 -0.29584 -0.29305 -0.28949 -0.28354 -0.23560 -0.22912 -0.22517 -0.22198 -0.21855 -0.20856 -0.20421 -0.20154 -0.04904 -0.04383 -0.04254 -0.03706 -0.02386 -0.02350 -0.00405 0.00283 0.07180 0.08647 0.09130 0.09234 0.09454 0.10310 0.10622 0.10682 0.11192 0.12117 0.12249 0.12785 0.13448 0.13508 0.13684 0.13992 0.14226 0.14511 0.14719 0.15155 0.15349 0.15844 0.16499 0.16614 0.16825 0.17212 0.17648 0.17979 0.18725 0.19286 0.19523 0.19797 0.21063 0.21242 0.21742 0.22237 0.22518 0.22684 0.23688 0.24355 0.24463 0.25013 0.25438 0.26072 0.26153 0.26769 0.27377 0.27531 0.27734 0.27998 0.28643 0.29119 0.29802 0.30352 0.30672 0.31237 0.32208 0.32521 0.33153 0.33572 0.33645 0.34220 0.34223 0.34668 0.35172 0.36156 0.36297 0.36543 0.36892 0.36985 0.37527 0.37663 0.38110 0.38818 0.39302 0.39606 0.39963 0.40524 0.40544 0.41157 0.41318 0.41943 0.42342 0.42801 0.43102 0.43593 0.43879 0.44171 0.44824 0.45257 0.46600 0.47047 0.47839 0.48770 0.49121 0.49930 0.50111 0.51342 0.51607 0.52292 0.53132 0.54427 0.55303 0.56738 0.57251 0.58793 0.59004 0.60197 0.60490 0.62010 0.62441 0.62687 0.63133 0.63555 0.65144 0.65560 0.66047 0.67239 0.68427 0.69106 0.70355 0.71009 0.72184 0.72977 0.73704 0.75103 0.77987 0.78932 0.80802 0.82556 0.84174 0.85188 0.87788 0.88696 0.91022 0.91480 0.91909 0.92961 0.93522 0.94453 0.95547 0.95942 0.96733 0.97839 0.97983 0.98439 1.00830 1.01998 1.02994 1.04710 1.05231 1.05905 1.06715 1.07493 1.07931 1.09522 1.11554 1.11568 1.12720 1.13452 1.14534 1.15342 1.16145 1.16805 1.19039 1.20782 1.22000 1.24133 1.25374 1.27011 1.27684 1.29672 1.33174 1.35043 1.37427 1.39840 1.40646 1.42662 1.48501 1.51940 1.53348 1.54047 1.55746 22.28863 22.38539 22.40026 22.45967 22.51742 22.55674 22.56044 22.56604 22.56985 22.57696 22.59688 22.62944 22.63920 22.64303 22.65228 22.66096 22.69048 22.69669 22.70054 22.70718 22.76512 22.78022 22.78397 22.80191 31.54199 31.58711 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 N N C C C 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 -0.076427 -0.013557 -0.054546 0.341479 0.326744 0.394324 0.173034 -0.364644 -0.341378 -0.384042 -0.375740 -0.396727 -0.381604 -0.689803 -0.682910 -0.677736 -0.267626 -0.255069 -0.258808 -0.254983 -0.228729 -0.228078 -0.152620 -0.250979 -0.244731 -0.247118 0.264886 0.240078 0.258232 0.262508 0.280693 0.257224 0.234808 0.214147 0.220184 0.228758 0.231936 0.204601 0.221972 0.204549 0.229941 0.230572 0.224358 0.225420 0.227057 0.223381 0.223971 0.229844 0.225630 0.227523 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 26 N N C C C C C C C C C C C C C C C C C C C C C C C C -0.076427 -0.013557 -0.054546 0.341479 0.326744 0.394324 0.173034 -0.099759 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.7370 10.1046 16.5269 34.0640 47.0284 55.8434 69.4036 78.1474 86.2307 94.1813 102.9363 187.7818 192.2183 207.3873 237.5390 255.3769 259.7894 262.1169 272.2683 279.3772 305.5848 322.4513 328.4331 336.8050 376.7245 401.6589 405.5153 410.2518 412.8585 435.2650 465.0625 483.6224 510.4505 525.7998 553.0018 595.3383 615.4697 617.0768 617.5937 630.6898 638.3690 673.0431 695.3651 703.1152 707.4484 711.3571 756.4552 766.2922 775.2114 829.8156 853.7717 859.6894 862.8980 892.8555 901.6830 912.5379 918.0238 921.4784 937.8950 944.0941 951.7891 955.9390 981.5497 985.3662 988.1006 990.1779 990.8959 991.8077 997.9047 998.5824 1000.1108 1027.4686 1029.2729 1030.4173 1030.6488 1031.0596 1079.8825 1087.1747 1090.1874 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