Gaussian 09 GINC-KIMIK2019 CBGUSER 000053754 EM64L-G09RevD.01 21-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.20419999999984 0 1 AuxInfo=1/0/N:23,21,22,14,12,6,7,9,10,13,19,20,8,18,16,17,11,15,5,4,3,1,2/E:(2,3)(6,7)(8,9)(11,12)(15,16)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:51OOO1NNCCCCCC3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s1s7;s3s5s8;s5;s2s12;s5;s2;s15;s15;;s16s18;s17s18;s16;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23033.inp" -scrdir="/scratch/" chk=000053754.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000053754 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 13 15 11 6 7 8 11 12 14 9 24 25 10 26 27 11 28 29 30 31 32 33 13 34 35 36 37 38 39 40 16 17 19 21 20 22 19 20 23 41 42 43 44 45 46 47 48 49 50 51 1.4281 1.4281 1.4218 1.3704 1.2341 1.4694 1.4696 1.4614 1.4005 1.4579 1.4612 1.526 1.0933 1.0979 1.526 1.0979 1.096 1.5197 1.093 1.0962 1.0948 1.0969 1.0969 1.0948 1.5177 1.0965 1.0949 1.0966 1.0956 1.0933 1.0937 1.0941 1.3916 1.3916 1.3949 1.4934 1.3949 1.4933 1.3951 1.3947 1.4914 1.0875 1.0876 1.0942 1.0956 1.0952 1.0956 1.0947 1.0925 1.0953 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 9 13 6 6 7 11 11 12 4 4 4 9 9 24 4 4 4 10 10 26 4 4 4 11 11 28 1 1 1 6 6 30 1 1 1 7 7 32 3 3 5 5 5 5 13 13 34 2 2 2 12 12 36 5 5 5 38 38 39 2 2 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 16 16 16 43 43 44 17 17 17 46 46 47 18 18 18 49 49 50 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 15 7 8 8 12 14 14 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 5 8 8 13 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 16 17 17 19 21 21 20 22 22 20 23 23 18 41 41 18 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 110.8115 116.7878 110.0335 110.7994 110.7957 122.4169 122.4202 115.1629 109.8254 113.0172 109.9679 107.0394 108.9721 107.9003 109.8455 110.3419 110.2798 109.3321 108.9509 108.0522 109.3964 108.9916 110.6546 112.112 107.0395 108.6399 110.3716 107.607 109.5541 109.8846 111.6842 107.6158 110.3898 109.4961 107.6858 111.6535 109.9068 107.5882 123.1389 121.0611 115.7999 111.557 107.5071 110.258 108.5467 111.4768 107.3044 109.3958 109.7334 110.1075 109.9474 109.3486 108.2926 110.3986 111.0845 108.5052 107.9934 109.8535 108.9904 119.7703 119.7684 120.4612 119.7712 121.0099 119.219 119.7743 121.0206 119.2051 120.0025 119.9699 120.0277 119.9924 120.1645 119.8431 119.9985 119.9959 120.0056 110.2817 111.3512 111.2425 108.0842 109.1508 106.6017 110.7035 109.9164 112.5186 108.6419 106.6377 108.2858 111.1298 110.0616 111.1947 108.7167 106.9696 108.6665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 10 10 10 9 9 9 15 15 15 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 14 14 11 11 11 14 14 14 11 11 11 12 12 12 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 28 28 29 29 5 5 5 34 34 34 35 35 35 2 2 17 17 2 2 16 16 15 15 21 21 15 15 15 19 19 19 15 15 22 22 15 15 15 20 20 20 20 20 23 23 19 19 23 23 19 19 19 20 20 20 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 9 9 9 10 10 10 13 13 13 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 6 30 31 7 32 33 12 36 37 16 17 9 24 25 9 24 25 10 26 27 10 26 27 11 28 29 11 28 29 3 8 3 8 13 34 35 13 34 35 38 39 40 38 39 40 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 3 5 3 5 3 5 2 36 37 2 36 37 2 36 37 19 21 19 21 20 22 20 22 18 41 18 41 43 44 45 43 44 45 18 42 18 42 46 47 48 46 47 48 16 41 16 41 17 42 17 42 49 50 51 49 50 51 59.7772 179.6778 -63.6005 -59.7353 63.5766 -179.7215 -179.7634 -59.0636 60.0418 -90.0821 90.0111 56.6527 176.0982 -63.2604 179.5241 -61.0304 59.611 -56.6134 63.9946 -176.7089 -179.4869 -58.879 60.4176 60.0032 -62.8996 177.6958 -177.5681 59.529 -59.8756 0.0015 179.9497 179.9954 -0.0565 -90.007 28.8893 145.5613 89.9988 -151.1049 -34.433 -44.1214 -163.8967 76.3134 135.8729 16.0976 -103.6923 -58.036 -176.5539 64.0958 178.9244 60.4065 -58.9438 62.4816 -56.0362 -175.3865 57.9489 -64.1005 176.5887 -63.2675 174.6831 55.3724 178.8485 56.7991 -62.5116 30.0023 -149.947 151.0301 -28.9192 -89.9339 90.1167 58.4902 -62.0793 179.1484 -59.7851 179.6454 60.873 -177.7645 61.666 -57.1064 -179.9109 0.0598 -0.0048 179.966 179.9244 -0.0591 0.0182 -179.9653 -0.0073 -179.9874 -179.9786 0.0413 80.908 -159.1066 -40.3498 -99.1211 20.8643 139.6211 -0.0197 -179.9921 179.9641 -0.0083 142.4346 -97.5395 23.2227 -37.549 82.4769 -156.7608 0.0058 179.986 -179.9707 0.0095 0.0077 179.9802 179.9842 -0.0433 31.4747 -89.0142 150.5174 -148.5018 91.0093 -29.4591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16424 LenP2D= 50444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.43D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00208 0.00232 0.00450 0.00566 0.00700 0.00760 0.00884 0.00970 0.01052 0.01108 0.01311 0.01484 0.01617 0.01666 0.01730 0.01974 0.02154 0.02165 0.02173 0.02212 0.02255 0.02391 0.02403 0.02594 0.03347 0.04491 0.04658 0.04868 0.05009 0.05119 0.05268 0.05597 0.05664 0.05719 0.05897 0.06291 0.06348 0.06519 0.06600 0.07145 0.07189 0.07235 0.07261 0.07283 0.07295 0.07378 0.07700 0.08688 0.08942 0.09018 0.09281 0.09613 0.10381 0.10942 0.11333 0.11608 0.11686 0.12928 0.13245 0.13368 0.13466 0.15436 0.15846 0.15891 0.15974 0.15989 0.15998 0.16005 0.16008 0.16020 0.16034 0.16060 0.16103 0.16248 0.16287 0.16487 0.16694 0.18670 0.20507 0.21466 0.22792 0.23242 0.23567 0.24391 0.24559 0.24849 0.24958 0.25113 0.25184 0.26812 0.27077 0.28013 0.28468 0.29440 0.29907 0.31598 0.32658 0.32970 0.33245 0.33266 0.33605 0.33879 0.33927 0.33997 0.34029 0.34073 0.34097 0.34139 0.34146 0.34170 0.34184 0.34196 0.34209 0.34215 0.34259 0.34265 0.34278 0.34298 0.34305 0.34340 0.34370 0.34381 0.34458 0.34522 0.34584 0.34638 0.35078 0.35111 0.35159 0.36103 0.37265 0.38096 0.38537 0.40065 0.40248 0.41390 0.42077 0.42833 0.44688 0.46352 0.46802 0.47599 0.48194 0.50120 0.55011 0.87806 RFO step: Lambda=-2.71930005D-08. 1 2 3 0.00181177 0.00000125 0.00000000 0.00000084 0.00000002 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 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 A92 A93 A94 A95 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 2.78984 2.77863 2.78714 2.69604 2.39797 2.81073 2.80636 2.77399 2.64179 2.78674 2.78019 2.90029 2.08299 2.11725 2.90664 2.11855 2.09324 2.91957 2.12412 2.09520 2.08314 2.09880 2.10040 2.08444 2.91175 2.08185 2.09661 2.09819 2.09467 2.08083 2.08818 2.09529 2.68449 2.68255 2.67679 2.86698 2.67575 2.86779 2.67729 2.67721 2.87233 2.07448 2.07434 2.09462 2.08566 2.08448 2.08503 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2.68457 2.68257 2.67678 2.86703 2.67572 2.86778 2.67728 2.67722 2.87234 2.07449 2.07434 2.09463 2.08565 2.08446 2.08502 2.09361 2.08776 2.08751 2.09321 2.08686 1.90761 2.03479 1.93053 1.98254 1.94915 2.06103 2.16225 2.04079 1.91533 1.89120 1.93693 1.91111 1.90709 1.90196 1.91571 1.95096 1.90540 1.89901 1.90648 1.88565 1.98557 1.96111 1.87988 1.88322 1.89249 1.85622 1.94633 1.83958 1.91245 1.93946 1.90846 1.91657 1.94081 1.91643 1.84416 1.90723 1.93895 1.91551 2.12424 2.14392 2.01503 1.97318 1.85807 1.91348 1.91835 1.89564 1.90413 1.88296 1.90506 1.93361 1.94716 1.90479 1.89069 1.94377 1.90322 1.95595 1.87424 1.89308 1.89112 2.05976 2.08918 2.13198 2.05448 2.10901 2.11969 2.05937 2.10693 2.11685 2.06536 2.10867 2.10876 2.12963 2.07160 2.08195 2.12552 2.07419 2.08344 1.94032 1.93614 1.94972 1.87151 1.85681 1.90598 1.93829 1.94749 1.93336 1.87441 1.89702 1.87064 1.94676 1.93975 1.94678 1.87020 1.88446 1.87223 1.01460 3.12103 -1.10086 -1.01742 1.09557 -3.12301 2.54560 -1.61887 0.46162 -1.73978 1.47248 0.99334 3.07934 -1.11621 -3.08192 -0.99592 1.09171 -0.99946 1.10935 -3.08865 3.05735 -1.11703 0.96815 1.16513 -0.98123 -3.01990 -2.91996 1.21686 -0.82181 -0.13086 3.01266 -3.05687 0.08665 -1.86417 0.24381 2.30123 1.07690 -3.09830 -1.04089 -0.65049 -2.71573 1.47375 2.70439 0.63915 -1.45455 -1.00623 -3.05314 1.11155 -3.08000 1.15628 -0.96222 1.12125 -0.92565 -3.04415 1.01870 -1.09967 3.06749 -1.12119 3.04362 0.92759 3.10724 0.98887 -1.12716 -0.01642 3.12322 2.17200 -0.97154 -2.10745 1.03218 0.89713 -1.19521 2.99930 -1.17625 3.01459 0.92592 3.02496 0.93262 -1.15605 -3.07317 0.07183 -0.00409 3.14091 3.07623 -0.05683 0.00833 -3.12473 -0.00141 3.13707 3.13675 -0.00796 1.42642 -2.77590 -0.64487 -1.71163 0.36923 2.50025 -0.00730 -3.13916 3.12570 -0.00616 2.82583 -1.36664 0.71601 -0.30694 1.78377 -2.41677 0.00237 -3.13610 3.11406 -0.02440 0.00213 3.13394 -3.10956 0.02225 0.58733 -1.49854 2.69617 -2.58491 1.61240 -0.47607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.007608 0.001812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.210396e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 13 15 11 6 7 8 11 12 14 9 24 25 10 26 27 11 28 29 30 31 32 33 13 34 35 36 37 38 39 40 16 17 19 21 20 22 19 20 23 41 42 43 44 45 46 47 48 49 50 51 1.4763 1.4704 1.4749 1.4267 1.269 1.4874 1.4851 1.4679 1.398 1.4747 1.4712 1.5348 1.1023 1.1204 1.5381 1.1211 1.1077 1.545 1.124 1.1087 1.1024 1.1106 1.1115 1.103 1.5408 1.1017 1.1095 1.1103 1.1085 1.1011 1.105 1.1088 1.4206 1.4195 1.4165 1.5171 1.4159 1.5176 1.4168 1.4167 1.52 1.0978 1.0977 1.1084 1.1037 1.1031 1.1034 1.1079 1.1048 1.1047 1.1077 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 A94 A95 9 13 6 6 7 11 11 12 4 4 4 9 9 24 4 4 4 10 10 26 4 4 4 11 11 28 1 1 1 6 6 30 1 1 1 7 7 32 3 3 5 5 5 5 13 13 34 2 2 2 12 12 36 5 5 5 38 38 39 2 2 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 16 16 16 43 43 44 17 17 17 46 46 47 18 18 18 49 49 50 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 15 7 8 8 12 14 14 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 5 8 8 13 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 16 17 17 19 21 21 20 22 22 20 23 23 18 41 41 18 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 109.2938 116.5686 110.6085 113.597 111.6761 118.088 123.8955 116.9265 109.7386 108.3579 110.9788 109.4978 109.2686 108.975 109.763 111.7808 109.1719 108.8045 109.2353 108.0379 113.7613 112.3618 107.7055 107.9061 108.4339 106.3549 111.5168 105.3993 109.5742 111.1235 109.3483 109.8108 111.199 109.8025 105.6624 109.2788 111.0947 109.7495 121.7042 122.8349 115.4607 113.0581 106.4592 109.6314 109.9138 108.6129 109.0972 107.8841 109.1426 110.7872 111.5675 109.1398 108.3327 111.3697 109.048 112.0616 107.3862 108.466 108.3572 118.0183 119.6968 122.1554 117.7132 120.8395 121.447 117.9927 120.7217 121.2838 118.3379 120.818 120.8216 122.0175 118.6946 119.2877 121.7816 118.8435 119.3726 111.1754 110.9326 111.7126 107.2319 106.3835 109.2003 111.0544 111.5794 110.7733 107.3942 108.6919 107.1859 111.5417 111.1403 111.5412 107.1554 107.9701 107.2714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 10 10 10 9 9 9 15 15 15 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 14 14 11 11 11 14 14 14 11 11 11 12 12 12 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 28 28 29 29 5 5 5 34 34 34 35 35 35 2 2 17 17 2 2 16 16 15 15 21 21 15 15 15 19 19 19 15 15 22 22 15 15 15 20 20 20 20 20 23 23 19 19 23 23 19 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 9 9 9 10 10 10 13 13 13 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 6 30 31 7 32 33 12 36 37 16 17 9 24 25 9 24 25 10 26 27 10 26 27 11 28 29 11 28 29 3 8 3 8 13 34 35 13 34 35 38 39 40 38 39 40 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 3 5 3 5 3 5 2 36 37 2 36 37 2 36 37 19 21 19 21 20 22 20 22 18 41 18 41 43 44 45 43 44 45 18 42 18 42 46 47 48 46 47 48 16 41 16 41 17 42 17 42 49 50 51 49 50 58.1354 178.8252 -63.0733 -58.2944 62.7728 -178.9359 145.884 -92.7248 26.4774 -99.6838 84.362 56.9183 176.4358 -63.9503 -176.5773 -57.0598 62.5541 -57.2688 63.556 -176.9745 175.1651 -64.0101 55.4594 66.7408 -56.2405 -173.0457 -167.3185 69.7002 -47.105 -7.4816 172.6403 -175.1563 4.9656 -106.8719 13.9091 131.7871 61.6654 -177.5536 -59.6756 -37.1798 -155.5101 84.5273 155.0141 36.6837 -83.2789 -57.6592 -174.9374 63.681 -176.4764 66.2455 -55.1362 64.2367 -53.0415 -174.4231 58.3703 -63.0035 175.7562 -64.2355 174.3906 53.1503 178.0373 56.6635 -64.5768 -0.9264 178.9501 124.4608 -55.6626 -120.7284 59.1481 51.3852 -68.4865 171.8314 -67.4129 172.7154 53.0333 173.2997 53.428 -66.2542 -176.0804 4.1102 -0.2318 179.9588 176.2569 -3.261 0.476 -179.0419 -0.0843 179.7363 179.7239 -0.4555 81.6838 -159.0861 -36.9915 -98.1184 21.1117 143.2063 -0.4171 -179.8581 179.098 -0.343 161.7285 -78.4877 40.8441 -17.7734 102.0104 -138.6578 0.1388 -179.6808 178.4246 -1.395 0.12 179.5582 -178.1657 1.2724 33.6332 -85.8809 154.4584 -148.1237 92.3622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.20419999999984 AuxInfo=1/0/N:23,21,22,14,12,6,7,9,10,13,19,20,8,18,16,17,11,15,5,4,3,1,2/E:(2,3)(6,7)(8,9)(11,12)(15,16)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:51OOO1NNCCCCCC3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s1s7;s3s5s8;s5;s2s12;s5;s2;s15;s15;;s16s18;s17s18;s16;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3559230 0.1526433 0.1233198 -9.98551 -9.94918 -9.93658 -9.93458 -9.93392 -9.92690 -9.92151 -9.92147 -9.91088 -9.89999 -9.89939 -9.89878 -9.89777 -9.88550 -9.88497 -9.88189 -9.87968 -9.87730 -0.97530 -0.94993 -0.94405 -0.85912 -0.84534 -0.78502 -0.72023 -0.71243 -0.69742 -0.69503 -0.67133 -0.64608 -0.63323 -0.61768 -0.61072 -0.59042 -0.58512 -0.56500 -0.52310 -0.51102 -0.50265 -0.49237 -0.47813 -0.45122 -0.44943 -0.44551 -0.43439 -0.42840 -0.41897 -0.41576 -0.40501 -0.40116 -0.39510 -0.38905 -0.38433 -0.37605 -0.37341 -0.36859 -0.36507 -0.36226 -0.35899 -0.35612 -0.34960 -0.34803 -0.34268 -0.33893 -0.33253 -0.31964 -0.31743 -0.31489 -0.31389 -0.30538 -0.29549 -0.29431 -0.29261 -0.27384 -0.24042 -0.21685 -0.20711 -0.19879 -0.19597 -0.19128 -0.18724 -0.15997 -0.02389 -0.01750 -0.01156 0.04932 0.06896 0.07980 0.08107 0.08267 0.09006 0.09492 0.09856 0.10327 0.10845 0.11053 0.11533 0.11627 0.12076 0.12665 0.13273 0.13679 0.14538 0.14767 0.15281 0.15503 0.15812 0.16259 0.16716 0.16923 0.17029 0.17215 0.17290 0.17935 0.18310 0.18659 0.19009 0.19140 0.19544 0.20060 0.20416 0.20749 0.21197 0.21490 0.22575 0.22824 0.23090 0.23366 0.24114 0.24488 0.24880 0.25067 0.25693 0.26234 0.27025 0.27558 0.28306 0.28823 0.29349 0.29520 0.30956 0.31578 0.31825 0.32431 0.33269 0.33442 0.34382 0.34904 0.35306 0.36104 0.36742 0.36977 0.37341 0.37804 0.38651 0.38826 0.39411 0.39819 0.40330 0.40794 0.40959 0.41339 0.42068 0.43016 0.43459 0.44002 0.44667 0.45510 0.46503 0.46714 0.47106 0.47815 0.48091 0.48785 0.49252 0.50017 0.50772 0.51291 0.51582 0.52846 0.55102 0.56856 0.58435 0.59999 0.61459 0.63380 0.63850 0.67068 0.67687 0.68680 0.69334 0.70167 0.73199 0.74010 0.76871 0.78117 0.78927 0.80966 0.82325 0.83263 0.84474 0.85921 0.86723 0.88830 0.90077 0.90701 0.90853 0.91963 0.93303 0.94085 0.95117 0.95918 0.96809 0.97584 0.99043 0.99813 1.01979 1.03228 1.03979 1.04231 1.05375 1.06013 1.06586 1.07098 1.08913 1.09705 1.10629 1.11310 1.11661 1.12633 1.12935 1.13195 1.13637 1.14906 1.15477 1.16922 1.17712 1.18384 1.19740 1.21364 1.22904 1.24614 1.25640 1.28180 1.29758 1.30085 1.31115 1.33521 1.35722 1.40419 1.42430 1.44298 1.53076 1.54293 1.56876 1.73658 1.77559 1.84367 22.32317 22.44460 22.50819 22.53472 22.55208 22.56010 22.57947 22.61393 22.61546 22.63094 22.64880 22.65139 22.66138 22.66992 22.68150 22.72461 22.74622 22.84847 31.52873 31.56198 41.54701 41.60539 41.60695 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 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.2337 3.7831 4.1172 5.7258 -127.0467 -133.1756 -139.5178 -8.5373 -8.3285 7.2405 6.2000 0.0711 -6.2711 -8.5373 -8.3285 7.2405 -27.8131 82.1935 -4.4889 42.5922 12.3874 -10.2320 17.6981 -3.8368 7.7129 -24.2111 -7553.0622 -3056.1836 -1044.6419 -98.3789 -54.9515 -162.7968 40.3679 19.6524 8.3747 -1923.3427 -1526.4428 -657.5061 18.6143 26.9936 8.5781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,21,22,14,12,6,7,9,10,13,19,20,8,18,16,17,11,15,5,4,3,1,2/E:(2,3)(6,7)(8,9)(11,12)(15,16)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:51OOO1NNCCCCCC3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s1s7;s3s5s8;s5;s2s12;s5;s2;s15;s15;;s16s18;s17s18;s16;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3892939 0.1169397 0.1021009 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= 277 278 279 279 279 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 15879 LenP2D= 48255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.86D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 272 272 273 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.00302191583 -1035.99049514342 0.012526772404 -1036.28734889486 -0.296853751437 -1036.21004568166 0.077303213202 -1036.44204088818 -0.231995206526 -1036.46683932512 -0.024798436936 -1036.46833201934 -0.001492694226 -1036.46854378067 -0.000211761329 -1036.46857878285 -0.000035002175 -1036.46858349484 -0.000004711994 -1036.46891913301 -0.000335638167 -1036.46891980541 -0.000000672399 -1036.46891972974 0.000000075667 -1036.46891991926 -0.000000189522 -1036.46891995215 -0.000000032886 -1036.46891995375 -0.000000001603 -1036.46891995374 0.000000000010 -1036.46891995380 -0.000000000055 -1036.46891995 18 1.032999718713e+03 -6.532851630414e+03 2.405647693238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.85375413e-01 1.48837654e+00 1.61982105e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004223382 -0.030523548 0.014533957 -0.031161010 -0.000438783 -0.018748311 0.012842727 -0.000311973 -0.038708169 -0.002759037 0.004812933 -0.008492462 -0.008032731 0.010155388 0.001987665 0.002416896 -0.008661064 -0.012430711 -0.002849139 0.000534101 -0.011642278 0.000128092 -0.005635572 -0.007373162 0.014193550 0.004329406 -0.000108979 -0.012738282 0.006116415 0.002616345 0.003261757 0.015464254 0.026731503 -0.003815365 -0.008810306 -0.020225587 0.006002135 0.016391826 0.010031629 -0.004114483 -0.007765676 0.000665675 0.014368585 -0.006616898 0.005904217 0.010451856 0.004393440 -0.018947562 -0.010675636 -0.008260642 0.013254137 0.011533160 -0.006549713 0.004805656 -0.000403093 -0.001232397 0.000198198 0.000468365 -0.001250893 -0.000663057 -0.002867085 0.001572514 -0.008927114 -0.008332748 -0.001497305 0.003643265 0.007531720 -0.002963674 0.003011288 0.001867176 0.008447295 -0.003793510 0.002863332 -0.003839879 0.015255099 -0.001540129 -0.003559261 0.014990199 -0.004403343 0.005870701 -0.001855931 0.001121679 0.002850093 0.016196396 -0.008445020 0.002438491 -0.000222477 0.002711377 -0.005031434 0.003153086 0.000222617 0.005550166 -0.009330158 -0.001131268 0.005611609 -0.009653943 -0.003211132 -0.004629995 0.003876094 0.000588839 -0.000680864 -0.006971979 0.002217752 0.004398460 0.004542643 0.002675727 -0.000170664 0.010825367 0.008812152 0.006442734 -0.001565154 -0.005956763 0.001866435 0.004548501 0.003300150 0.004105876 0.000424383 -0.001147909 -0.002801594 0.012672772 0.004158102 0.000539282 -0.004238137 -0.000381004 -0.003823759 0.004689660 0.001080082 0.009385867 -0.001211528 0.005480286 -0.000886674 -0.002154611 -0.006032689 0.004083920 -0.000060494 0.000274646 -0.004846847 0.004630841 -0.000960536 0.002912239 0.008788262 -0.003674052 0.004879970 -0.003394836 0.005561004 -0.000026851 -0.003643157 0.002221311 -0.008248991 -0.002770070 0.000500761 -0.004088156 0.005156541 0.038708169 0.008619740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.49910621711 -1036.49912552498 -0.000019307867 -1036.49912534391 0.000000181073 -1036.49912561525 -0.000000271345 -1036.49912562753 -0.000000012280 -1036.49912563408 -0.000000006543 -1036.49912563450 -0.000000000420 -1036.49912563456 -0.000000000068 -1036.49912563453 0.000000000033 -1036.49912563 9 1.031335553628e+03 -6.367412555306e+03 2.324006397196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.770184 -18.746893 -18.725167 -14.032318 -13.989268 -9.994270 -9.956159 -9.944044 -9.939783 -9.935262 -9.933204 -9.930576 -9.924927 -9.917892 -9.910395 -9.907685 -9.907531 -9.903534 -9.893946 -9.892279 -9.892192 -9.887876 -9.876624 -0.947579 -0.939073 -0.920108 -0.853834 -0.836097 -0.774251 -0.710972 -0.704227 -0.691162 -0.687551 -0.668261 -0.648029 -0.628602 -0.611515 -0.606455 -0.589533 -0.576570 -0.559252 -0.518129 -0.509084 -0.498237 -0.489093 -0.468527 -0.449510 -0.440089 -0.437211 -0.430424 -0.421299 -0.411806 -0.409375 -0.406035 -0.397653 -0.391450 -0.380252 -0.378722 -0.372895 -0.366123 -0.363718 -0.358265 -0.356349 -0.354978 -0.352148 -0.351579 -0.345983 -0.342745 -0.339692 -0.332209 -0.322259 -0.317063 -0.312591 -0.310972 -0.303523 -0.294819 -0.293690 -0.289335 -0.275734 -0.246468 -0.220239 -0.207026 -0.205548 -0.197763 -0.194189 -0.188877 -0.162403 -0.027976 -0.025448 -0.018671 0.041991 0.059416 0.062890 0.075911 0.083808 0.086571 0.090875 0.097127 0.098839 0.104906 0.109372 0.111613 0.116827 0.120055 0.123814 0.127973 0.138467 0.140302 0.144329 0.146577 0.148881 0.153627 0.155164 0.157498 0.161896 0.163308 0.165981 0.167230 0.171901 0.177200 0.177782 0.179212 0.184373 0.186545 0.190158 0.198914 0.199442 0.200855 0.204418 0.217020 0.220112 0.221701 0.225167 0.232157 0.240752 0.245881 0.246714 0.255458 0.260338 0.261928 0.265516 0.269489 0.276775 0.283910 0.289036 0.296005 0.298164 0.306936 0.318967 0.323027 0.326126 0.328264 0.331714 0.333470 0.339534 0.347753 0.352232 0.360982 0.368305 0.372744 0.374979 0.381534 0.385483 0.392518 0.395611 0.398686 0.402827 0.403662 0.408495 0.419667 0.423471 0.435264 0.439954 0.449018 0.451987 0.459599 0.460109 0.467616 0.473444 0.480258 0.488817 0.493483 0.500378 0.504948 0.516531 0.524744 0.535227 0.562207 0.575544 0.596390 0.606037 0.624558 0.649258 0.662310 0.674517 0.686759 0.702592 0.725830 0.726435 0.747127 0.769590 0.773117 0.783223 0.809771 0.815504 0.833705 0.860121 0.875868 0.878883 0.886255 0.897775 0.903818 0.907234 0.920230 0.929620 0.931758 0.950502 0.964047 0.969187 0.978087 0.990769 1.004564 1.014244 1.019562 1.022280 1.029851 1.038407 1.050638 1.062176 1.075764 1.082765 1.086362 1.094197 1.103702 1.116067 1.121067 1.128716 1.132200 1.149012 1.152722 1.162601 1.169537 1.177066 1.195406 1.211503 1.219252 1.226089 1.247612 1.251461 1.276356 1.289192 1.304025 1.320853 1.327225 1.348099 1.378537 1.411858 1.494246 1.533432 1.561089 1.718000 1.735712 1.788980 22.313403 22.423972 22.493343 22.511245 22.548381 22.557679 22.565324 22.598178 22.603306 22.626018 22.632940 22.640414 22.645650 22.657892 22.668252 22.693892 22.723278 22.815793 31.515101 31.555657 41.534539 41.573127 41.586095 29.117101 29.118385 29.117322 22.046668 22.048977 15.957923 15.959019 15.955188 15.957473 15.957202 15.956484 15.958452 15.958465 15.957536 15.954946 15.954984 15.956294 15.957005 15.954163 15.956020 15.954141 15.956137 15.955699 2.428345 2.456658 2.389976 2.085068 1.866981 1.525691 1.539766 1.497374 1.547194 1.503631 1.626540 1.574789 1.365859 1.636714 1.507374 1.660431 1.537004 1.643914 1.449108 1.549367 1.413791 1.368813 1.349054 1.340146 1.345402 1.196989 1.142657 1.291026 1.206583 1.322407 1.238414 1.194021 1.290765 1.049218 1.362581 1.310831 1.175126 0.986934 1.377326 1.384798 1.133553 1.177067 1.201897 1.467119 1.121133 1.490162 1.260073 1.770272 1.348509 1.505507 1.468397 1.192923 1.447898 1.483735 1.417008 1.580769 2.034997 2.215638 1.211204 1.988950 2.000604 1.753952 2.293818 1.698343 1.428888 1.515069 2.061982 1.712759 1.798528 1.482606 1.189440 1.401872 1.355343 1.177317 1.286312 1.385743 1.120518 1.231229 1.441231 1.453202 1.304271 1.216864 1.318006 1.265170 1.103608 1.314886 1.272954 1.571395 1.241734 1.324507 1.182013 1.194847 1.117185 1.179795 1.106020 1.375046 1.181295 1.375027 1.245960 1.101222 1.262466 1.337821 1.291236 1.472268 1.498371 1.456495 1.629116 1.265075 1.560819 1.463574 1.440115 1.653247 1.095974 1.717565 1.635671 1.366291 1.282738 1.387937 1.403498 1.538107 1.494026 1.510555 1.407639 1.885922 1.679846 1.769422 1.488333 1.658098 1.974646 1.857647 1.760531 2.176486 2.139952 2.034802 1.899443 1.862226 2.356021 1.639024 1.896727 2.117325 1.995527 1.867534 2.171971 2.015748 1.760534 1.758631 2.182537 1.884291 2.238831 2.240503 2.000661 2.427920 2.368615 2.210372 1.902909 2.052221 1.857035 1.892244 1.702643 1.720398 1.688225 2.101766 2.070988 2.748980 1.928457 1.861292 2.920514 2.088967 2.196528 3.470898 2.163007 2.270794 2.132225 2.484126 2.301408 2.468171 2.430221 2.307524 2.439396 2.319882 2.530408 2.442801 2.721636 2.824787 2.761079 2.831076 2.836446 2.948241 3.014935 2.938703 2.941590 2.921679 2.807814 2.867360 2.948835 2.964197 2.871124 2.886675 2.959707 2.835654 2.969468 2.854346 2.684425 2.797438 2.727248 2.691816 2.738811 2.752778 2.798564 2.671748 2.713586 2.705277 2.647139 2.683410 2.708389 2.769548 2.710899 2.775131 2.785791 2.797908 2.862368 2.782486 2.873566 2.707971 2.678915 2.754623 2.713690 2.722498 2.722657 2.799834 2.799202 2.948785 3.061261 2.924038 2.900974 3.728434 3.977943 5.175977 5.236043 5.374189 57.410483 57.404194 57.404484 57.404376 57.411135 57.399701 57.411880 57.377625 57.407391 57.391266 57.392726 57.388357 57.396088 57.393845 57.391649 57.389970 57.393960 57.384817 80.072224 80.071782 105.847441 105.842365 105.843345 1.031335553628D+03 PT20766.300S 2017-05-22T00:50:01.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13229 0.85948 0.94165 0.87934 0.96323 1.19260 1.29540 0.12563 0.39469 0.44152 1.13215 0.85956 0.92774 0.90838 1.17623 1.02213 1.29388 0.35484 0.16660 0.41578 1.13246 0.85920 0.97128 0.85288 1.21887 1.13065 1.05102 0.39006 0.38516 0.22118 1.15938 0.83084 0.83365 0.75004 0.91000 0.89501 1.21882 0.02269 0.04678 0.37283 1.15917 0.83109 0.81782 0.68236 1.02097 1.09951 0.96952 0.19143 0.27461 0.07082 1.17424 0.81414 0.73217 0.62034 0.87692 0.86916 0.92763 0.13728 0.04410 0.15773 1.17427 0.81415 0.73497 0.59450 0.85001 0.89855 0.91417 0.11642 0.08896 0.17480 1.17423 0.81407 0.73283 0.64730 0.92293 0.84224 0.91985 0.16745 0.09989 0.17688 1.17433 0.81412 0.74478 0.60612 0.79948 0.89339 0.92734 0.09679 0.12785 0.17495 1.17433 0.81414 0.74490 0.59694 0.82038 0.84527 0.95467 0.10567 0.09632 0.17970 1.17449 0.81400 0.78769 0.24255 0.85388 0.79820 0.85235 0.08596 0.12466 0.04746 1.17425 0.81419 0.73367 0.63342 0.80221 0.89288 0.97223 0.04311 0.14226 0.23936 1.17434 0.81411 0.74653 0.59596 0.93889 0.76457 0.91670 0.11428 0.03589 0.13632 1.17421 0.81435 0.73505 0.70637 0.95315 0.95066 0.80493 0.20606 0.22935 0.09597 1.17428 0.81375 0.76306 0.31197 0.82018 0.85153 0.92723 0.08766 0.09305 0.12785 1.17433 0.81384 0.75848 0.34607 0.89473 0.85414 0.86683 -0.10493 0.05459 -0.02740 1.17433 0.81385 0.75744 0.34866 0.88943 0.86158 0.86650 -0.04510 0.00024 -0.01290 1.17436 0.81398 0.75980 0.33767 0.88352 0.84513 0.87751 -0.10057 0.02002 -0.12692 1.17432 0.81394 0.74735 0.55891 0.90036 0.86100 0.88580 0.24731 0.18706 0.23671 1.17431 0.81394 0.74641 0.56098 0.89406 0.86664 0.88872 0.17575 0.22963 0.24083 1.17414 0.81429 0.72334 0.72115 0.94993 0.91104 0.89673 0.25813 0.19653 0.18421 1.17413 0.81424 0.72073 0.74086 0.91364 0.93444 0.91202 0.19571 0.24584 0.20087 1.17415 0.81429 0.72552 0.71431 0.90480 0.91760 0.93416 0.19064 0.20513 0.24261 0.51432 0.21432 0.51968 0.30623 0.51883 0.29708 0.51839 0.26764 0.52290 0.26162 0.51501 0.23526 0.52005 0.26473 0.51767 0.27556 0.51816 0.28124 0.52043 0.26685 0.51039 0.22265 0.51740 0.26909 0.52291 0.27725 0.52114 0.27828 0.51835 0.23145 0.51636 0.25533 0.51745 0.24118 0.52098 0.23157 0.52087 0.23258 0.51460 0.26616 0.51489 0.25937 0.50911 0.22647 0.51324 0.25801 0.51345 0.26381 0.51444 0.22326 0.51462 0.26307 0.51234 0.25129 0.51479 0.26353 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.225827 -0.257285 -0.212753 -0.040031 -0.117284 -0.353714 -0.360795 -0.497672 -0.359158 -0.332316 0.218746 -0.447572 -0.237609 -0.670110 0.029439 0.369307 0.345983 0.515500 -0.612747 -0.591266 -0.829465 -0.852483 -0.823221 0.271356 0.174093 0.184083 0.213967 0.215481 0.249738 0.215221 0.206777 0.200596 0.212714 0.266960 0.213510 0.199840 0.200575 0.250196 0.228310 0.241366 0.247451 0.246549 0.219236 0.225746 0.264421 0.228746 0.222739 0.262300 0.222311 0.236375 0.221679 0.00000 -9.99427 -9.95616 -9.94404 -9.93978 -9.93526 -9.93320 -9.93058 -9.92493 -9.91789 -9.91040 -9.90769 -9.90753 -9.90353 -9.89395 -9.89228 -9.89219 -9.88788 -9.87662 -0.94758 -0.93907 -0.92011 -0.85383 -0.83610 -0.77425 -0.71097 -0.70423 -0.69116 -0.68755 -0.66826 -0.64803 -0.62860 -0.61151 -0.60646 -0.58953 -0.57657 -0.55925 -0.51813 -0.50908 -0.49824 -0.48909 -0.46853 -0.44951 -0.44009 -0.43721 -0.43042 -0.42130 -0.41181 -0.40937 -0.40603 -0.39765 -0.39145 -0.38025 -0.37872 -0.37290 -0.36612 -0.36372 -0.35826 -0.35635 -0.35498 -0.35215 -0.35158 -0.34598 -0.34274 -0.33969 -0.33221 -0.32226 -0.31706 -0.31259 -0.31097 -0.30352 -0.29482 -0.29369 -0.28933 -0.27573 -0.24647 -0.22024 -0.20703 -0.20555 -0.19776 -0.19419 -0.18888 -0.16240 -0.02798 -0.02545 -0.01867 0.04199 0.05942 0.06289 0.07591 0.08381 0.08657 0.09087 0.09713 0.09884 0.10491 0.10937 0.11161 0.11683 0.12006 0.12381 0.12797 0.13847 0.14030 0.14433 0.14658 0.14888 0.15363 0.15516 0.15750 0.16190 0.16331 0.16598 0.16723 0.17190 0.17720 0.17778 0.17921 0.18437 0.18654 0.19016 0.19891 0.19944 0.20086 0.20442 0.21702 0.22011 0.22170 0.22517 0.23216 0.24075 0.24588 0.24671 0.25546 0.26034 0.26193 0.26552 0.26949 0.27678 0.28391 0.28904 0.29601 0.29816 0.30694 0.31897 0.32303 0.32613 0.32826 0.33171 0.33347 0.33953 0.34775 0.35223 0.36098 0.36831 0.37274 0.37498 0.38153 0.38548 0.39252 0.39561 0.39869 0.40283 0.40366 0.40850 0.41967 0.42347 0.43526 0.43995 0.44902 0.45199 0.45960 0.46011 0.46762 0.47344 0.48026 0.48882 0.49348 0.50038 0.50495 0.51653 0.52474 0.53523 0.56221 0.57554 0.59639 0.60604 0.62456 0.64926 0.66231 0.67452 0.68676 0.70259 0.72583 0.72644 0.74713 0.76959 0.77312 0.78322 0.80977 0.81550 0.83370 0.86012 0.87587 0.87888 0.88625 0.89778 0.90382 0.90723 0.92023 0.92962 0.93176 0.95050 0.96405 0.96919 0.97809 0.99077 1.00456 1.01424 1.01956 1.02228 1.02985 1.03841 1.05064 1.06218 1.07576 1.08277 1.08636 1.09420 1.10370 1.11607 1.12107 1.12872 1.13220 1.14901 1.15272 1.16260 1.16954 1.17707 1.19541 1.21150 1.21925 1.22609 1.24761 1.25146 1.27636 1.28919 1.30403 1.32085 1.32722 1.34810 1.37854 1.41186 1.49425 1.53343 1.56109 1.71800 1.73571 1.78898 22.31340 22.42397 22.49334 22.51125 22.54838 22.55768 22.56532 22.59818 22.60331 22.62602 22.63294 22.64041 22.64565 22.65789 22.66825 22.69389 22.72328 22.81579 31.51510 31.55566 41.53454 41.57313 41.58610 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 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1.17429 0.81417 0.73077 0.65627 0.78513 0.90221 0.95850 0.04282 0.16639 0.19161 1.17444 0.81415 0.74553 0.62221 0.93109 0.69314 0.95208 0.12409 0.04228 0.15307 1.17423 0.81439 0.73283 0.71629 0.95126 0.95142 0.79131 0.20416 0.22010 0.09314 1.17442 0.81380 0.76056 0.40202 0.75543 0.83491 0.94715 0.07373 0.16376 0.03295 1.17441 0.81390 0.75653 0.39412 0.87848 0.80084 0.89866 -0.04497 0.12152 -0.14582 1.17439 0.81393 0.75548 0.38592 0.88372 0.80732 0.89301 -0.06619 0.13736 -0.13417 1.17442 0.81404 0.75793 0.37347 0.86272 0.79529 0.91607 -0.05620 0.12640 -0.24825 1.17437 0.81398 0.74713 0.57954 0.87789 0.81760 0.92421 0.18372 0.23346 0.22524 1.17437 0.81398 0.74730 0.57448 0.88078 0.81779 0.92143 0.21233 0.23115 0.22142 1.17418 0.81429 0.72045 0.74465 0.93733 0.91767 0.88061 0.23345 0.21641 0.18173 1.17419 0.81431 0.72213 0.73138 0.93357 0.91871 0.87895 0.24818 0.22176 0.17706 1.17420 0.81432 0.72330 0.73085 0.88526 0.91187 0.93307 0.17818 0.21438 0.25195 0.50796 0.23092 0.50973 0.31139 0.50934 0.30462 0.51406 0.28151 0.50687 0.28423 0.51146 0.26194 0.51605 0.27216 0.51171 0.28621 0.51185 0.29315 0.51617 0.27435 0.50515 0.22190 0.51189 0.27353 0.51782 0.27972 0.51257 0.27232 0.51438 0.24440 0.51178 0.25718 0.50973 0.24408 0.51640 0.24597 0.51679 0.24784 0.50789 0.27367 0.51119 0.27085 0.50334 0.21109 0.51126 0.26174 0.50918 0.26782 0.50717 0.25139 0.51022 0.26616 0.50722 0.25827 0.51084 0.26737 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.249796 -0.299042 -0.284154 -0.078199 -0.119019 -0.348830 -0.347225 -0.449571 -0.331365 -0.317383 0.277425 -0.422180 -0.252077 -0.649140 0.041266 0.352324 0.349237 0.484104 -0.577144 -0.595018 -0.820764 -0.820245 -0.817391 0.261122 0.178878 0.186043 0.204425 0.208908 0.226597 0.211790 0.202084 0.195000 0.209481 0.272953 0.214583 0.202454 0.215106 0.241218 0.231032 0.246189 0.237629 0.235368 0.218436 0.217962 0.285567 0.227003 0.223000 0.241439 0.223614 0.234514 0.221789 0.00000 6.92115350e-01 1.42318471e+00 1.69593412e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7592 3.6174 4.3106 5.8959 -132.9986 -137.4605 -135.4895 -12.2236 -10.8987 6.2363 2.3176 -2.1443 -0.1733 -12.2236 -10.8987 6.2363 16.4392 69.0748 -8.1591 57.2221 31.1879 35.7234 29.1258 1.5875 15.3916 5.8372 -9935.7083 -2367.2331 -1738.9932 -585.7434 -900.2662 -321.1642 -391.0451 -772.1229 -363.3931 -2355.8483 -1998.9140 -684.1286 -211.7604 -362.3000 -80.8781 0 -1036.4991256 2.765E-9 1.358E-5 1.7230651,-1.5942204,-0.1288448,-9.087937,-8.1029436,4.6365586 C01 [X(C18H28N2O3)] 0.6921153 1.4231847 1.6959341 @ -0.000007974 -0.000000469 0.000005429 0.000024032 0.000005594 -0.000002433 -0.000015570 0.000002123 0.000019295 -0.000011965 0.000003566 0.000022590 -0.000003895 0.000021848 0.000055406 0.000006992 -0.000006801 -0.000003157 0.000023056 0.000013451 0.000000519 -0.000022461 -0.000030598 -0.000024479 0.000018355 -0.000007128 -0.000010551 -0.000000781 -0.000025234 -0.000018915 0.000015908 -0.000021663 -0.000046231 0.000005372 -0.000003601 0.000006497 -0.000026607 -0.000017754 -0.000016338 0.000006825 -0.000012824 -0.000050284 -0.000038537 0.000034238 0.000036971 0.000038870 -0.000022869 -0.000019930 0.000009187 -0.000009921 0.000002842 0.000003466 0.000005545 0.000019533 -0.000015314 0.000015862 0.000005629 -0.000008015 0.000002263 -0.000010720 -0.000018797 0.000016496 -0.000011090 0.000000631 -0.000001322 -0.000003314 0.000001880 0.000011307 0.000002103 -0.000000685 -0.000004394 0.000001534 0.000001920 -0.000003628 -0.000005067 0.000001202 -0.000005816 -0.000007056 -0.000001856 -0.000008573 -0.000008309 0.000011114 0.000003932 0.000001728 0.000002212 -0.000001559 -0.000000463 0.000006508 -0.000002833 -0.000000374 0.000002538 -0.000005848 -0.000000968 0.000006945 -0.000004092 -0.000004382 0.000004343 -0.000006734 -0.000003594 -0.000005277 0.000004614 -0.000001737 -0.000001053 -0.000000072 -0.000007567 0.000004077 0.000013802 0.000007096 -0.000003920 0.000002113 0.000007919 -0.000012788 0.000002720 0.000000387 0.000000482 -0.000002277 0.000004969 -0.000009011 -0.000003798 0.000007284 0.000008018 0.000005883 0.000003922 -0.000001962 0.000006106 0.000004971 0.000000871 -0.000005236 -0.000001749 0.000006837 0.000005201 0.000002668 0.000007506 -0.000001302 0.000011982 -0.000000288 0.000011915 0.000002359 -0.000010562 0.000006659 0.000000475 -0.000007358 -0.000000263 0.000006226 0.000001039 0.000008461 0.000007181 0.000003545 0.000006100 0.000005070 0.000000945 0.000006809 0.000006124 292.20419999999984 AuxInfo=1/0/N:23,21,22,14,12,6,7,9,10,13,19,20,8,18,16,17,11,15,5,4,3,1,2/E:(2,3)(6,7)(8,9)(11,12)(15,16)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:51OOO1NNCCCCCC3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s1s7;s3s5s8;s5;s2s12;s5;s2;s15;s15;;s16s18;s17s18;s16;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000053754 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:23,21,22,14,12,6,7,9,10,13,19,20,8,18,16,17,11,15,5,4,3,1,2/E:(2,3)(6,7)(8,9)(11,12)(15,16)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:51OOO1NNCCCCCC3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s1s7;s3s5s8;s5;s2s12;s5;s2;s15;s15;;s16s18;s17s18;s16;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24828.inp" -scrdir="/scratch/" chk=000053754-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 000053754 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000369 0.000087 0.068262 0.024198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.572278e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1975.5715571418 286 664 286 87 87 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 51 51 51 1.00e+00 60 F C18H28N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:23,21,22,14,12,6,7,9,10,13,19,20,8,18,16,17,11,15,5,4,3,1,2/E:(2,3)(6,7)(8,9)(11,12)(15,16)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:51OOO1NNCCCCCC3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s1s7;s3s5s8;s5;s2s12;s5;s2;s15;s15;;s16s18;s17s18;s16;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3892939 0.1169398 0.1021009 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= 18915 NPrTT= 94962 LenC2= 15879 LenP2D= 48255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.86D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 273 273 273 273 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.07085012142 -1036.03681811189 0.034032009531 -1036.32029400647 -0.283475894578 -1036.26805357113 0.052240435336 -1036.46801471220 -0.199961141069 -1036.49685365134 -0.028838939133 -1036.49836465966 -0.001511008320 -1036.49862716452 -0.000262504866 -1036.49865512615 -0.000027961628 -1036.49866035689 -0.000005230744 -1036.49913902563 -0.000478668733 -1036.49914057268 -0.000001547054 -1036.49914027836 0.000000294325 -1036.49914066296 -0.000000384607 -1036.49914069422 -0.000000031254 -1036.49914069566 -0.000000001447 -1036.49914069605 -0.000000000387 -1036.49914069604 0.000000000015 -1036.49914069602 0.000000000013 -1036.49914070 19 1.031335319709e+03 -6.367412271841e+03 2.324006254294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037101. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 2.84D+02 5.84D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 9.13D+01 2.22D+00. 153 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 2.44D-01 4.18D-02. 153 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 6.62D-05 4.75D-04. 82 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 5.17D-09 7.22D-06. 3 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.79D-13 3.32D-08. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.57D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 699 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.897 18.745 220.466 12.047 -20.741 184.716 366.466 34.947 379.360 32.396 -61.598 345.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5892.100S 2017-05-22T01:15:00.000+02:00 -18.77018 -18.74689 -18.72517 -14.03233 -13.98927 -9.99426 -9.95616 -9.94405 -9.93979 -9.93527 -9.93320 -9.93057 -9.92492 -9.91789 -9.91040 -9.90770 -9.90754 -9.90352 -9.89396 -9.89229 -9.89220 -9.88787 -9.87663 -0.94758 -0.93907 -0.92010 -0.85384 -0.83609 -0.77427 -0.71097 -0.70423 -0.69116 -0.68755 -0.66826 -0.64803 -0.62861 -0.61151 -0.60646 -0.58953 -0.57657 -0.55925 -0.51813 -0.50909 -0.49824 -0.48909 -0.46854 -0.44951 -0.44009 -0.43721 -0.43043 -0.42130 -0.41181 -0.40937 -0.40604 -0.39765 -0.39145 -0.38026 -0.37872 -0.37290 -0.36612 -0.36372 -0.35827 -0.35635 -0.35498 -0.35215 -0.35158 -0.34598 -0.34274 -0.33969 -0.33221 -0.32226 -0.31706 -0.31259 -0.31097 -0.30352 -0.29482 -0.29369 -0.28934 -0.27574 -0.24646 -0.22024 -0.20703 -0.20555 -0.19776 -0.19419 -0.18888 -0.16241 -0.02798 -0.02545 -0.01867 0.04198 0.05943 0.06289 0.07591 0.08381 0.08657 0.09087 0.09712 0.09884 0.10491 0.10937 0.11162 0.11683 0.12005 0.12381 0.12797 0.13848 0.14030 0.14433 0.14656 0.14888 0.15364 0.15516 0.15750 0.16189 0.16332 0.16597 0.16724 0.17191 0.17721 0.17779 0.17920 0.18438 0.18655 0.19015 0.19892 0.19944 0.20085 0.20441 0.21703 0.22010 0.22170 0.22517 0.23215 0.24075 0.24588 0.24673 0.25545 0.26035 0.26192 0.26553 0.26948 0.27679 0.28391 0.28902 0.29600 0.29816 0.30692 0.31899 0.32303 0.32613 0.32825 0.33171 0.33348 0.33954 0.34773 0.35224 0.36095 0.36832 0.37273 0.37498 0.38155 0.38548 0.39250 0.39561 0.39865 0.40281 0.40364 0.40849 0.41965 0.42345 0.43525 0.43995 0.44902 0.45197 0.45958 0.46012 0.46760 0.47345 0.48026 0.48878 0.49344 0.50037 0.50495 0.51655 0.52476 0.53521 0.56223 0.57562 0.59639 0.60606 0.62454 0.64926 0.66226 0.67453 0.68675 0.70259 0.72582 0.72642 0.74712 0.76959 0.77311 0.78320 0.80977 0.81551 0.83371 0.86013 0.87586 0.87888 0.88625 0.89778 0.90382 0.90723 0.92023 0.92962 0.93176 0.95049 0.96406 0.96918 0.97810 0.99078 1.00458 1.01426 1.01956 1.02228 1.02986 1.03840 1.05065 1.06217 1.07578 1.08276 1.08635 1.09420 1.10371 1.11607 1.12106 1.12871 1.13220 1.14900 1.15272 1.16260 1.16954 1.17707 1.19541 1.21154 1.21927 1.22611 1.24761 1.25147 1.27636 1.28919 1.30403 1.32085 1.32724 1.34810 1.37853 1.41184 1.49425 1.53339 1.56108 1.71800 1.73572 1.78894 22.31339 22.42398 22.49334 22.51125 22.54837 22.55768 22.56533 22.59818 22.60330 22.62601 22.63294 22.64042 22.64564 22.65789 22.66826 22.69388 22.72327 22.81578 31.51509 31.55565 41.53454 41.57313 41.58609 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.249827 -0.299077 -0.284139 -0.078392 -0.119076 -0.349096 -0.346925 -0.449228 -0.331146 -0.317480 0.277401 -0.422139 -0.252028 -0.649146 0.041299 0.352477 0.349150 0.484194 -0.577239 -0.595156 -0.820884 -0.820274 -0.817291 0.261233 0.178848 0.185968 0.204394 0.208836 0.226521 0.211763 0.202034 0.194996 0.209497 0.272958 0.214579 0.202452 0.215103 0.241214 0.231015 0.246181 0.237623 0.235383 0.218478 0.217987 0.285601 0.227008 0.223035 0.241485 0.223584 0.234482 0.221765 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 O O O N N C C C C C C C C C C C C C C C C C C -0.249827 -0.299077 -0.284139 -0.078392 -0.119076 0.090985 0.043437 -0.013872 0.082650 0.087013 0.277401 0.065398 0.165527 0.069263 0.041299 0.352477 0.349150 0.484194 -0.339616 -0.359773 -0.098817 -0.128746 -0.137460 0.00000 -1.07234677e+00 1.94514827e+00 -6.69849102e-01 2.48897428e+02 1.87454776e+01 2.20466460e+02 1.20473223e+01 -2.07413426e+01 1.84716377e+02 -11.7593 -4.6479 0.0009 0.0010 0.0011 3.1323 12.5435 14.4176 19.4403 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0639 13.1417 18.2772 20.9908 41.8582 47.7381 61.7846 75.2041 80.8295 88.8412 127.4039 132.0865 151.0973 162.4603 183.3855 193.5317 217.6285 223.7228 236.3823 242.4108 246.6220 266.1471 285.0535 303.9261 306.5721 314.3533 365.5773 392.6428 394.7226 403.7077 448.2152 467.0419 485.8950 489.2300 510.7332 526.2242 561.7440 563.2989 573.4122 586.9654 604.7548 615.9340 700.0002 749.8869 762.9929 790.3315 811.1947 841.8025 863.0900 870.5064 886.5563 891.0911 906.5747 934.1368 950.5602 978.5450 996.8000 1008.9552 1012.3979 1016.9923 1025.9291 1029.7654 1034.8436 1041.1408 1045.9610 1048.9134 1052.1191 1064.5065 1083.1525 1099.3635 1105.1133 1113.4099 1135.7888 1138.0902 1167.0244 1188.2450 1193.3482 1200.8511 1228.7411 1239.7519 1251.4992 1257.2681 1270.4349 1284.7527 1297.8356 1319.0319 1325.9523 1338.6377 1351.7950 1358.5837 1364.8648 1365.8710 1371.3814 1379.7813 1392.1692 1395.5303 1396.6864 1401.0176 1416.3258 1439.4116 1439.7886 1442.7769 1446.8624 1448.6198 1450.0993 1452.3520 1461.8562 1462.5549 1463.6786 1473.6864 1475.9799 1476.7872 1483.2107 1485.0862 1494.6334 1498.3577 1596.7436 1599.5399 1613.7636 2806.7872 2846.3660 2861.5827 2952.2769 2954.4226 2961.1608 2966.5543 2970.4335 2971.7929 2973.4311 2982.0203 2994.1147 3014.6556 3018.8548 3047.4609 3050.7067 3053.7157 3053.9259 3074.4826 3076.6460 3081.9208 3086.1594 3087.9728 3092.9963 3096.6585 3099.6636 3110.9826 3115.3588 3.5488 3.7698 1.7422 1.5497 4.4946 3.9924 3.2597 2.8009 1.8986 2.0005 1.3187 2.0568 1.8818 2.6283 2.2327 2.4374 2.7386 2.9579 3.5070 1.8663 3.6028 2.5433 2.9333 3.3599 2.7077 3.0291 4.8060 3.0822 2.1940 2.3912 5.0593 2.8437 3.6531 4.3382 3.0593 3.0704 4.0469 4.3705 3.2806 3.0348 2.6410 2.6841 3.3060 3.5000 4.1600 4.8522 3.8607 1.6039 1.3827 2.6326 2.7840 1.3263 2.5032 2.2972 3.2671 2.1660 3.1055 2.5308 1.7461 1.5519 2.1792 2.1628 1.8377 1.5430 1.5417 1.5916 2.0144 1.8224 3.5467 1.9577 2.1063 1.4766 2.7243 3.1185 2.3109 1.5613 1.0835 1.8238 1.1726 1.3382 1.3866 2.1504 1.4058 1.3415 1.3578 1.4309 5.6475 1.2298 1.4479 1.3100 2.4851 2.4056 1.2760 1.4379 1.2802 1.7545 1.2337 1.2538 2.7731 1.7872 1.1067 1.0834 1.2308 1.1005 1.1022 1.1009 1.0917 1.1037 1.0660 1.0584 1.0835 1.0864 1.0544 1.1636 1.3724 1.0987 7.6757 7.3855 5.8892 1.0701 1.0703 1.0695 1.0575 1.0662 1.0426 1.0661 1.0396 1.0417 1.0386 1.0672 1.0845 1.0889 1.1041 1.0946 1.0937 1.0944 1.0917 1.0888 1.0970 1.0996 1.0980 1.0999 1.0948 1.1005 1.0979 1.0912 1.0918 0.0001 0.0004 0.0003 0.0004 0.0046 0.0054 0.0073 0.0093 0.0073 0.0093 0.0126 0.0211 0.0253 0.0409 0.0442 0.0538 0.0764 0.0872 0.1155 0.0646 0.1291 0.1061 0.1404 0.1829 0.1499 0.1764 0.3784 0.2800 0.2014 0.2296 0.5988 0.3655 0.5082 0.6118 0.4702 0.5009 0.7524 0.8171 0.6355 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