Gaussian 09 GINC-KIMIK2065 CBGUSER 000287059 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 378.2717999999997 0 1 AuxInfo=1/0/N:30,28,29,27,17,20,13,9,7,24,18,23,16,8,12,19,14,15,10,11,6,26,22,25,21,5,4,2,3,1/CRV:5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3/rA:57OOOONCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s6;s8;s7s11;s9;s10s13;s11;s10;s12;s14;s15;s17s19;s1s16;s2s18s21;s15;s19;s3s23;s4s24s25;s1;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s13;s13;s16;s17;s18;s20;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1378.inp" -scrdir="/scratch/" chk=000287059.chk nprocshared=4 mem=3GB #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 000287059 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 23 23 24 24 25 27 27 27 28 28 28 29 29 29 30 30 30 21 27 22 28 25 29 26 30 6 8 9 7 10 31 12 32 33 11 34 35 13 36 37 14 16 12 15 17 14 38 39 18 19 23 21 40 20 41 22 42 20 24 43 22 25 44 26 45 26 46 47 48 49 50 51 52 53 54 55 56 57 1.3918 1.4547 1.3886 1.4547 1.3899 1.4549 1.3903 1.4549 1.5029 1.499 1.4953 1.5464 1.5174 1.126 1.5015 1.1065 1.1142 1.5107 1.1179 1.1152 1.5368 1.1111 1.1111 1.4084 1.4025 1.3829 1.4386 1.4285 1.5012 1.1071 1.1144 1.4024 1.4215 1.4314 1.3969 1.0902 1.3698 1.0894 1.3973 1.0891 1.43 1.4303 1.0893 1.4122 1.3746 1.0891 1.3734 1.0897 1.4387 1.0959 1.0948 1.0931 1.0934 1.0963 1.0948 1.0949 1.0965 1.0933 1.0962 1.0933 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 21 22 25 26 6 6 8 5 5 5 7 7 10 6 6 6 12 12 32 5 5 5 11 11 34 5 5 5 13 13 36 6 6 14 8 8 12 7 7 11 9 9 9 14 14 38 10 10 13 11 11 19 10 10 21 12 12 20 14 14 22 15 15 20 17 17 19 1 1 16 2 2 18 15 15 25 19 19 26 3 3 23 4 4 24 1 1 1 46 46 47 2 2 2 49 49 50 3 3 3 52 52 53 4 4 4 55 55 56 1 2 3 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 27 28 29 30 8 9 9 7 10 31 10 31 31 12 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 14 16 16 12 15 15 11 17 17 14 38 39 38 39 39 13 18 18 19 23 23 21 40 40 20 41 41 22 42 42 20 24 24 19 43 43 16 22 22 18 21 21 25 44 44 26 45 45 23 26 26 24 25 25 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 113.544 114.1952 114.0199 113.7575 110.737 111.9244 111.2119 105.2001 112.4598 111.4775 111.6361 108.9186 107.1598 110.9862 110.248 109.1456 111.2549 108.9246 106.1355 112.6207 105.885 112.8892 109.0319 108.7683 107.4291 107.3055 113.4986 108.7887 110.3543 109.725 107.1371 121.8494 118.5196 119.5817 121.3141 118.6838 120.0005 121.2304 118.3737 120.392 111.5058 109.7966 109.3243 111.318 108.467 106.2659 120.4589 120.2593 119.2729 119.0566 122.2738 118.6666 120.2078 121.2205 118.5716 120.5871 118.7606 120.6521 119.9663 121.1375 118.8962 119.5342 120.1119 120.35 120.4228 120.8922 118.685 116.9387 122.8533 120.0703 116.5713 123.3866 119.8586 120.4729 120.5206 119.0062 120.0771 119.8345 120.0883 117.2558 122.0375 120.5656 117.8286 121.9582 120.075 110.5781 102.2482 109.2961 111.7115 111.2801 111.3655 108.9915 110.8955 102.2076 111.2227 111.4115 111.75 102.1919 110.7738 109.104 111.7155 111.4163 111.2729 110.6528 109.2223 102.185 111.3329 111.7171 111.3589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 27 27 21 21 21 28 28 22 22 22 29 29 25 25 25 30 30 26 26 26 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 5 10 10 10 31 31 31 5 5 7 7 31 31 6 6 32 32 33 33 5 5 34 34 35 35 5 5 5 36 36 36 37 37 37 6 6 16 16 6 6 14 14 8 8 15 15 8 8 12 12 7 7 11 11 9 9 38 38 39 39 10 10 13 13 11 11 23 23 11 11 19 19 10 10 40 40 12 12 41 41 14 14 42 42 15 15 24 24 15 15 20 20 1 1 16 16 15 15 44 44 19 19 45 45 3 3 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 21 21 27 27 27 22 22 28 28 28 25 25 29 29 29 26 26 30 30 30 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 23 23 23 23 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 16 22 46 47 48 18 21 49 50 51 23 26 52 53 54 24 25 55 56 57 7 10 31 7 10 31 11 34 35 11 34 35 13 36 37 13 36 37 12 32 33 12 32 33 12 32 33 14 16 14 16 14 16 11 17 11 17 11 17 12 15 12 15 12 15 14 38 39 14 38 39 14 38 39 13 18 13 18 21 40 21 40 7 17 7 17 19 23 19 23 20 41 20 41 10 18 10 18 10 18 22 42 22 42 20 24 20 24 25 44 25 44 1 22 1 22 19 43 19 43 2 21 2 21 17 43 17 43 26 45 26 45 2 18 2 18 3 26 3 26 4 25 4 25 4 24 4 24 -116.7039 67.5664 -55.453 -174.5213 67.3795 -122.7778 62.163 69.4603 -53.3034 -172.5398 119.9788 -64.3192 173.5339 54.4024 -68.4205 117.8067 -66.4654 55.3208 -67.5775 174.3951 69.5816 -168.6993 -48.3197 -165.7079 -43.9889 76.3908 -46.6688 -165.7386 76.9916 -171.7829 69.1474 -48.1224 67.0975 -55.0923 -174.256 -168.4561 69.3541 -49.8096 -56.6522 179.6133 63.4058 -178.9053 57.3601 -58.8474 62.9646 -60.77 -176.9775 10.4677 -172.0989 128.4494 -54.1172 -112.3722 65.0612 24.181 -156.5284 147.338 -33.3715 -96.0083 83.2823 11.064 -169.3882 128.2834 -52.1689 -114.8537 64.694 -55.2863 -179.1434 64.645 68.841 -55.0161 -171.2277 -173.3264 62.8165 -53.3951 -1.138 179.9542 -178.5448 2.5473 -179.379 0.7569 -1.8859 178.25 -0.4467 -179.7231 -179.9886 0.7351 -179.6526 0.9864 -0.0988 -179.4598 -179.98 -0.1261 -0.6833 179.1707 23.9586 -157.1229 146.9511 -34.1304 -96.4773 82.4412 -1.0909 178.9072 179.9884 -0.0135 -0.5925 178.6908 178.7918 -1.9249 -179.448 0.7423 1.1886 -178.6211 -176.072 -0.217 3.7956 179.6507 -0.0234 179.9767 -179.8746 0.1256 -176.2669 -1.0234 3.735 178.9785 0.6561 -179.344 -178.6254 1.3744 1.0784 -178.9594 -179.6442 0.318 -7.8119 177.2838 176.5873 1.683 176.164 0.3952 -4.0235 -179.7923 176.3367 0.525 -3.6254 -179.4371 7.5265 -176.8394 -176.9111 -1.2771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 328 342 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 57 57 57 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= 27495 NPrTT= 140367 LenC2= 20672 LenP2D= 62739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.11D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 328 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00543 0.00717 0.00819 0.00947 0.00967 0.00969 0.01034 0.01189 0.01282 0.01351 0.01526 0.01566 0.01661 0.01682 0.01708 0.01717 0.01776 0.01820 0.01869 0.01878 0.01893 0.01990 0.02008 0.02019 0.02031 0.02045 0.02062 0.02090 0.02091 0.02099 0.02127 0.02184 0.02210 0.02802 0.03392 0.03589 0.03751 0.04198 0.04448 0.04561 0.05124 0.05484 0.05707 0.06066 0.06393 0.06547 0.08336 0.08744 0.09056 0.09190 0.09727 0.09974 0.10042 0.10055 0.10059 0.10091 0.10582 0.10592 0.10659 0.10672 0.10734 0.11558 0.15320 0.15865 0.15971 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16067 0.16110 0.16141 0.16202 0.16587 0.17251 0.17939 0.20322 0.21175 0.22305 0.22596 0.23084 0.23619 0.23907 0.23992 0.24055 0.24507 0.24703 0.24981 0.24983 0.24993 0.24996 0.25025 0.25046 0.25096 0.27148 0.27247 0.27755 0.29976 0.30184 0.30796 0.30961 0.30997 0.31711 0.31870 0.31936 0.32091 0.32133 0.32173 0.32421 0.32491 0.32519 0.32909 0.32980 0.33455 0.34096 0.34137 0.34217 0.34240 0.34246 0.34259 0.34266 0.34329 0.34417 0.34436 0.34450 0.34590 0.34787 0.34850 0.34879 0.34908 0.34915 0.34948 0.36965 0.37619 0.37703 0.38133 0.38287 0.38917 0.39065 0.39872 0.40520 0.41139 0.41428 0.41620 0.42718 0.44238 0.44821 0.45282 0.45679 0.46527 0.46838 0.47309 0.48277 0.48331 0.49308 0.49734 0.50498 RFO step: Lambda=-1.79345927D-07. 1 2 0.00113705 0.00000080 0.00000038 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.67904 2.79982 2.67672 2.79991 2.67491 2.80183 2.67561 2.80099 2.80583 2.78960 2.79186 2.92663 2.89237 2.12552 2.87298 2.09086 2.09283 2.87785 2.09345 2.12584 2.90411 2.11762 2.09022 2.68540 2.67748 2.65244 2.72917 2.71054 2.87354 2.09131 2.09287 2.67562 2.73979 2.71067 2.65849 2.07030 2.63050 2.07287 2.65982 2.07091 2.70793 2.70519 2.07131 2.69244 2.63624 2.06735 2.63245 2.07008 2.72583 2.08831 2.08028 2.09151 2.09127 2.08798 2.08023 2.08004 2.08747 2.09121 2.08808 2.09127 2.08007 1.99451 1.99745 1.99928 1.99439 1.95271 1.99334 1.96387 1.86341 1.96573 1.92078 1.95722 1.87753 1.87758 1.94753 1.92718 1.88312 1.90935 1.92690 1.86803 1.97492 1.87506 1.94601 1.91284 1.89566 1.85540 1.90708 1.95681 1.88621 1.91811 1.92214 1.87299 2.13113 2.07584 2.07576 2.10224 2.08672 2.09417 2.11126 2.08029 2.09157 1.92907 1.92361 1.89158 1.92260 1.92186 1.87409 2.09629 2.08227 2.10458 2.08554 2.13836 2.05920 2.12257 2.11331 2.04716 2.11806 2.06943 2.09569 2.12201 2.10350 2.05767 2.07825 2.08577 2.11901 2.09851 2.10565 2.07897 2.06642 2.13258 2.08360 2.06951 2.13371 2.07848 2.12195 2.11686 2.04435 2.11702 2.09715 2.06890 2.06879 2.11714 2.09632 2.07915 2.11809 2.08518 1.93702 1.84096 1.92134 1.93004 1.91563 1.91776 1.92052 1.93745 1.84047 1.91607 1.91790 1.93030 1.83987 1.93589 1.91912 1.93098 1.91855 1.91817 1.93601 1.91999 1.84081 1.91771 1.92983 1.91830 -2.04280 1.13591 -1.00930 -3.10014 1.11506 -2.07157 1.12916 1.12033 -1.00433 -3.09541 2.05016 -1.13792 3.09664 1.00592 -1.11939 2.01725 -1.16651 1.01043 -1.11497 3.10038 1.19646 -2.93116 -0.83625 -2.83030 -0.67473 1.42017 -0.83249 -2.94622 1.31058 -3.10424 1.06521 -0.96117 1.12927 -1.00163 -3.06233 -2.90310 1.24919 -0.81151 -0.91858 -3.04610 1.20109 -3.07941 1.07625 -0.95975 1.14270 -0.98482 -3.02082 0.09339 -3.08090 2.19587 -0.97841 -2.02627 1.08263 0.34617 -2.78345 2.48395 -0.64567 -1.74790 1.40566 0.20491 -2.94800 2.29716 -0.85576 -1.96585 1.16442 -0.95056 -3.07994 1.15701 1.20344 -0.92594 -2.97217 -3.01989 1.13392 -0.91231 0.02107 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0.00003 0.00002 0.00005 0.00002 0.00002 0.00004 0.00003 0.00009 0.00003 0.00000 0.00012 0.00012 0.00012 -0.00001 -0.00001 0.00008 0.00011 0.00005 0.00010 -0.00001 0.00044 -0.00033 -0.00006 0.00018 0.00002 0.00024 0.00014 -0.00003 -0.00002 -0.00003 0.00011 -0.00003 -0.00001 -0.00015 0.00015 -0.00026 0.00002 0.00022 0.00004 -0.00013 0.00008 -0.00011 -0.00007 0.00009 0.00015 -0.00017 0.00001 -0.00001 0.00005 0.00001 0.00011 0.00008 -0.00021 0.00013 0.00015 -0.00013 -0.00003 -0.00001 0.00001 0.00000 -0.00010 0.00031 -0.00048 0.00008 0.00012 0.00007 -0.00010 -0.00010 0.00020 0.00000 -0.00007 0.00007 0.00001 -0.00004 0.00003 0.00001 -0.00018 0.00017 -0.00005 0.00001 0.00004 0.00006 0.00007 -0.00013 -0.00006 0.00016 -0.00010 0.00017 -0.00002 -0.00016 0.00028 -0.00045 0.00021 -0.00010 -0.00007 0.00017 -0.00008 -0.00007 0.00014 0.00025 -0.00029 0.00006 0.00015 -0.00014 -0.00001 -0.00001 0.00004 0.00001 0.00003 -0.00002 -0.00004 0.00015 -0.00014 0.00005 -0.00009 0.00004 0.00000 0.00003 -0.00005 0.00006 0.00004 0.00001 -0.00010 -0.00002 0.00007 -0.00003 -0.00011 0.00009 0.00001 0.00001 0.00030 0.00100 0.00095 0.00097 0.00232 0.00158 -0.00082 -0.00072 -0.00067 -0.00131 -0.00096 -0.00032 -0.00037 -0.00026 -0.00013 -0.00013 0.00027 0.00038 0.00035 0.00018 0.00029 0.00025 0.00060 0.00072 0.00067 0.00028 0.00039 0.00022 -0.00019 -0.00007 -0.00025 -0.00019 -0.00015 -0.00029 0.00017 0.00021 0.00008 -0.00026 -0.00029 -0.00026 -0.00029 -0.00032 -0.00029 -0.00032 -0.00035 -0.00032 -0.00059 -0.00059 -0.00056 -0.00055 -0.00054 -0.00053 0.00007 0.00044 0.00017 0.00054 0.00035 0.00072 -0.00047 -0.00056 -0.00050 -0.00060 -0.00031 -0.00040 -0.00057 -0.00081 -0.00079 -0.00064 -0.00088 -0.00085 -0.00046 -0.00070 -0.00068 -0.00026 -0.00051 -0.00026 -0.00051 0.00034 0.00023 0.00035 0.00024 0.00031 -0.00007 0.00040 0.00003 -0.00006 -0.00012 -0.00015 -0.00022 -0.00025 -0.00020 0.00012 0.00017 0.00085 0.00110 0.00123 0.00148 0.00143 0.00168 0.00022 0.00033 -0.00002 0.00009 0.00013 0.00017 0.00019 0.00023 -0.00008 -0.00008 -0.00014 -0.00014 0.00038 0.00011 0.00049 0.00022 -0.00014 0.00002 -0.00019 -0.00003 -0.00047 0.00023 -0.00058 0.00012 0.00001 -0.00015 -0.00003 -0.00019 -0.00016 -0.00007 -0.00012 -0.00003 0.00007 -0.00067 0.00036 -0.00039 0.00030 -0.00003 0.00031 -0.00003 -0.00002 -0.00001 -0.00011 -0.00011 -0.00025 -0.00025 0.00011 0.00011 2.67874 2.79976 2.67682 2.79982 2.67483 2.80176 2.67548 2.80095 2.80600 2.78969 2.79185 2.92665 2.89224 2.12543 2.87303 2.09088 2.09280 2.87788 2.09341 2.12573 2.90423 2.11763 2.09021 2.68555 2.67746 2.65244 2.72928 2.71067 2.87354 2.09128 2.09286 2.67561 2.73968 2.71069 2.65855 2.07035 2.63047 2.07290 2.65982 2.07095 2.70804 2.70522 2.07133 2.69249 2.63625 2.06737 2.63248 2.07011 2.72592 2.08835 2.08028 2.09163 2.09139 2.08810 2.08022 2.08003 2.08755 2.09132 2.08813 2.09138 2.08007 1.99496 1.99712 1.99922 1.99457 1.95273 1.99358 1.96401 1.86338 1.96572 1.92075 1.95733 1.87750 1.87757 1.94738 1.92733 1.88286 1.90937 1.92711 1.86806 1.97479 1.87514 1.94590 1.91277 1.89576 1.85555 1.90690 1.95683 1.88621 1.91817 1.92215 1.87310 2.13121 2.07563 2.07589 2.10240 2.08659 2.09414 2.11125 2.08029 2.09158 1.92898 1.92392 1.89111 1.92268 1.92198 1.87416 2.09620 2.08217 2.10478 2.08555 2.13830 2.05927 2.12257 2.11327 2.04719 2.11808 2.06924 2.09586 2.12196 2.10351 2.05771 2.07831 2.08584 2.11888 2.09845 2.10580 2.07887 2.06659 2.13256 2.08344 2.06979 2.13326 2.07868 2.12185 2.11679 2.04452 2.11695 2.09708 2.06905 2.06904 2.11685 2.09638 2.07930 2.11795 2.08517 1.93700 1.84101 1.92135 1.93007 1.91560 1.91772 1.92067 1.93731 1.84051 1.91598 1.91795 1.93030 1.83991 1.93585 1.91918 1.93102 1.91856 1.91807 1.93598 1.92006 1.84078 1.91759 1.92992 1.91831 -2.04279 1.13621 -1.00829 -3.09919 1.11603 -2.06925 1.13075 1.11951 -1.00504 -3.09608 2.04885 -1.13889 3.09631 1.00556 -1.11965 2.01712 -1.16664 1.01070 -1.11459 3.10073 1.19664 -2.93086 -0.83600 -2.82970 -0.67402 1.42084 -0.83222 -2.94583 1.31080 -3.10443 1.06514 -0.96141 1.12907 -1.00178 -3.06262 -2.90293 1.24941 -0.81143 -0.91884 -3.04639 1.20083 -3.07971 1.07593 -0.96004 1.14238 -0.98517 -3.02114 0.09279 -3.08148 2.19531 -0.97896 -2.02681 1.08210 0.34624 -2.78301 2.48412 -0.64513 -1.74755 1.40638 0.20444 -2.94857 2.29666 -0.85636 -1.96616 1.16401 -0.95113 -3.08075 1.15622 1.20281 -0.92681 -2.97302 -3.02035 1.13322 -0.91299 0.02081 -3.13073 -3.08809 0.04355 -3.13777 -0.01556 -0.02781 3.09440 0.02253 -3.13148 -3.10760 0.02158 3.13087 0.00239 -0.02209 3.13262 3.12499 -0.01301 -0.00440 3.14078 0.40730 -2.72422 2.53765 -0.59386 -1.68156 1.47012 -0.01086 3.12754 3.12073 -0.02405 0.00554 3.12833 3.13462 -0.02578 3.13808 0.00444 0.00941 -3.12423 -3.12647 -0.02120 0.03380 3.13907 -0.01235 3.14092 3.12560 -0.00431 -3.12323 -0.03818 0.02147 3.10653 0.01149 3.14158 -3.11093 0.01916 0.00649 -3.11877 3.12883 0.00356 -0.04269 -3.12560 3.13665 0.05374 3.12214 0.02613 -0.02709 -3.12310 3.12937 0.02914 -0.02830 -3.12853 0.04355 -3.14034 3.13829 -0.04561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.005490 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.437392e-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 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 23 23 24 24 25 27 27 27 28 28 28 29 29 29 30 30 30 21 27 22 28 25 29 26 30 6 8 9 7 10 31 12 32 33 11 34 35 13 36 37 14 16 12 15 17 14 38 39 18 19 23 21 40 20 41 22 42 20 24 43 22 25 44 26 45 26 46 47 48 49 50 51 52 53 54 55 56 57 1.4177 1.4816 1.4165 1.4817 1.4155 1.4827 1.4159 1.4822 1.4848 1.4762 1.4774 1.5487 1.5306 1.1248 1.5203 1.1064 1.1075 1.5229 1.1078 1.1249 1.5368 1.1206 1.1061 1.4211 1.4169 1.4036 1.4442 1.4344 1.5206 1.1067 1.1075 1.4159 1.4498 1.4344 1.4068 1.0956 1.392 1.0969 1.4075 1.0959 1.433 1.4315 1.0961 1.4248 1.395 1.094 1.393 1.0954 1.4424 1.1051 1.1008 1.1068 1.1067 1.1049 1.1008 1.1007 1.1046 1.1066 1.105 1.1067 1.1007 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 21 22 25 26 6 6 8 5 5 5 7 7 10 6 6 6 12 12 32 5 5 5 11 11 34 5 5 5 13 13 36 6 6 14 8 8 12 7 7 11 9 9 9 14 14 38 10 10 13 11 11 19 10 10 21 12 12 20 14 14 22 15 15 20 17 17 19 1 1 16 2 2 18 15 15 25 19 19 26 3 3 23 4 4 24 1 1 1 46 46 47 2 2 2 49 49 50 3 3 3 52 52 53 4 4 4 55 55 56 1 2 3 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 27 28 29 30 8 9 9 7 10 31 10 31 31 12 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 14 16 16 12 15 15 11 17 17 14 38 39 38 39 39 13 18 18 19 23 23 21 40 40 20 41 41 22 42 42 20 24 24 19 43 43 16 22 22 18 21 21 25 44 44 26 45 45 23 26 26 24 25 25 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 114.2772 114.4454 114.55 114.2701 111.882 114.21 112.5215 106.7653 112.6283 110.0524 112.1405 107.5746 107.5772 111.5852 110.4195 107.8948 109.3978 110.4032 107.0301 113.1544 107.4332 111.4984 109.5974 108.6136 106.3067 109.2675 112.1172 108.072 109.8997 110.1308 107.3143 122.1047 118.937 118.9323 120.4497 119.5601 119.9871 120.9665 119.1917 119.8383 110.5278 110.2148 108.3798 110.1569 110.1145 107.3776 120.1089 119.3054 120.5834 119.4929 122.5193 117.9837 121.6141 121.0836 117.2935 121.3561 118.5695 120.0741 121.5821 120.5217 117.8959 119.0748 119.5058 121.4103 120.2356 120.6448 119.1164 118.3969 122.1878 119.3816 118.5742 122.2527 119.0879 121.5785 121.2874 117.1326 121.2965 120.1579 118.5393 118.533 121.3031 120.1102 119.1264 121.3578 119.4722 110.9829 105.4794 110.0846 110.5834 109.7573 109.8798 110.0376 111.0079 105.451 109.7828 109.8877 110.5979 105.4168 110.9185 109.9575 110.6372 109.9247 109.9031 110.9249 110.0075 105.4704 109.8766 110.5712 109.9103 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 27 27 21 21 21 28 28 22 22 22 29 29 25 25 25 30 30 26 26 26 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 5 10 10 10 31 31 31 5 5 7 7 31 31 6 6 32 32 33 33 5 5 34 34 35 35 5 5 5 36 36 36 37 37 37 6 6 16 16 6 6 14 14 8 8 15 15 8 8 12 12 7 7 11 11 9 9 38 38 39 39 10 10 13 13 11 11 23 23 11 11 19 19 10 10 40 40 12 12 41 41 14 14 42 42 15 15 24 24 15 15 20 20 1 1 16 16 15 15 44 44 19 19 45 45 3 3 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 21 21 27 27 27 22 22 28 28 28 25 25 29 29 29 26 26 30 30 30 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 23 23 23 23 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 16 22 46 47 48 18 21 49 50 51 23 26 52 53 54 24 25 55 56 57 7 10 31 7 10 31 11 34 35 11 34 35 13 36 37 13 36 37 12 32 33 12 32 33 12 32 33 14 16 14 16 14 16 11 17 11 17 11 17 12 15 12 15 12 15 14 38 39 14 38 39 14 38 39 13 18 13 18 21 40 21 40 7 17 7 17 19 23 19 23 20 41 20 41 10 18 10 18 10 18 22 42 22 42 20 24 20 24 25 44 25 44 1 22 1 22 19 43 19 43 2 21 2 21 17 43 17 43 26 45 26 45 2 18 2 18 3 26 3 26 4 25 4 25 4 24 4 -117.0436 65.0828 -57.8284 -177.625 63.8883 -118.6922 64.6964 64.1901 -57.5436 -177.3541 117.4657 -65.1981 177.4242 57.6352 -64.1365 115.5801 -66.8358 57.8932 -63.8832 177.6387 68.5519 -167.9429 -47.9138 -162.1644 -38.6593 81.3698 -47.6984 -168.8061 75.0908 -177.8601 61.0323 -55.0708 64.7021 -57.3894 -175.4586 -166.3351 71.5734 -46.4959 -52.6305 -174.5285 68.8172 -176.4375 61.6646 -54.9897 65.472 -56.426 -173.0803 5.3506 -176.5224 125.8143 -56.0588 -116.0968 62.0302 19.8343 -159.48 142.3201 -36.9943 -100.1472 80.5385 11.7407 -168.9082 131.6175 -49.0315 -112.635 66.7161 -54.4631 -176.4676 66.2918 68.9522 -53.0522 -170.2928 -173.0267 64.9689 -52.2717 1.2074 -179.3487 -176.9197 2.5243 -179.8007 -0.9046 -1.6136 177.2826 1.2731 -179.417 -178.0752 1.2347 179.389 0.144 -1.2568 179.4981 179.0633 -0.7343 -0.2589 179.9434 23.2875 -156.1493 145.326 -34.1107 -96.4282 84.1351 -0.635 179.1758 178.8062 -1.383 0.31 179.2301 179.5892 -1.4907 179.8033 0.2591 0.5474 -178.9968 -179.1555 -1.2207 1.9083 179.843 -0.7 179.9603 179.0947 -0.2451 -178.9211 -2.2004 1.2633 177.984 0.6577 180.0075 -178.2411 1.1086 0.3812 -178.6885 179.2754 0.2057 -2.4505 -179.0451 179.6962 3.1016 178.868 1.4991 -1.5696 -178.9386 179.3004 1.67 -1.6152 -179.2456 2.5099 -179.9142 179.8046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.1054 0.3325 -1.0263 1.0839 -150.0865 -164.8787 -176.7096 8.3487 -4.8036 4.0052 13.8051 -0.9871 -12.8180 8.3487 -4.8036 4.0052 41.8744 -1.5213 -6.6665 24.7795 -23.8131 -30.5885 -19.7553 -13.4013 8.0676 -6.0419 -20156.1535 -2502.1767 -663.2437 695.3434 -610.5133 -147.9442 50.0510 -11.6247 82.3074 -4085.6543 -3857.5180 -544.4806 308.4513 79.7903 -15.9520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2717999999997 AuxInfo=1/0/N:30,28,29,27,17,20,13,9,7,24,18,23,16,8,12,19,14,15,10,11,6,26,22,25,21,5,4,2,3,1/CRV:5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3/rA:57OOOONCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s6;s8;s7s11;s9;s10s13;s11;s10;s12;s14;s15;s17s19;s1s16;s2s18s21;s15;s19;s3s23;s4s24s25;s1;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s13;s13;s16;s17;s18;s20;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4586190 0.0537862 0.0500085 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= 323 323 323 323 323 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 27495 NPrTT= 140367 LenC2= 20540 LenP2D= 62279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.21D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 322 322 322 322 322 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1322.31937187415 -1322.46015214916 -0.140780275008 -1322.63905508108 -0.178902931925 -1322.67176707115 -0.032711990068 -1322.70787494343 -0.036107872281 -1322.70928331769 -0.001408374258 -1322.70935201939 -0.000068701703 -1322.70937925938 -0.000027239992 -1322.70952048806 -0.000141228677 -1322.70958711772 -0.000066629662 -1322.70958065847 0.000006459251 -1322.70958798397 -0.000007325499 -1322.70958823604 -0.000000252071 -1322.70958823760 -0.000000001563 -1322.70958823773 -0.000000000129 -1322.70958823778 -0.000000000050 -1322.70958824 16 1.317439789386e+03 -8.647099436776e+03 3.225531297694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 402653184 MDV= 402396635 LenX= 402396635 LenY= 402270878 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. 4.14779433e-02 1.30813824e-01 -4.03768300e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001699570 -0.007843666 0.007254864 -0.006655078 0.003124798 -0.008295514 0.000531592 0.002024505 -0.010161740 0.005976293 0.000270621 0.008780584 0.003704207 0.001048881 -0.017963412 0.005046809 0.003740537 0.008056300 -0.008354967 0.000365982 0.001581574 -0.007897824 0.007470503 0.012687819 0.001716370 0.000007102 0.013880804 0.007547865 0.001562505 -0.002386070 0.007582466 0.008661276 -0.003503483 -0.006132596 -0.011380540 0.003803347 0.005868995 0.011456647 0.004805040 0.000590861 0.005962664 0.001019715 -0.006735264 0.010737452 -0.002504426 0.000194656 0.002167230 0.001858801 -0.010727808 0.001922972 0.000561693 0.003271455 -0.003563165 -0.001836004 0.007975906 -0.015926970 0.003428158 0.014780291 -0.002828962 0.000043175 0.008968461 -0.000901295 0.005034610 0.004730288 0.008074229 -0.003388260 -0.016110439 -0.005612343 0.001793405 -0.015114262 -0.004395023 0.004398815 0.000685155 -0.005841973 -0.003061391 -0.002139568 0.005030896 0.003532466 -0.005614663 -0.008696137 0.003463318 -0.010070043 0.001186160 -0.003699584 0.006450804 0.006113978 -0.006421356 0.010583831 0.000684876 0.003289465 0.002832164 0.000722741 0.002541529 0.003001737 -0.000658887 -0.000539530 -0.002064083 0.001597484 -0.004916115 -0.001955565 -0.003047988 -0.004974101 -0.001638522 0.001767232 -0.003356993 0.000194295 -0.002666144 -0.004165168 -0.000249319 -0.003510762 -0.000003092 -0.001378898 -0.001020866 -0.000927528 0.003050684 0.000519605 -0.004026694 -0.000718061 -0.003009405 -0.000737853 -0.003038340 -0.003581567 0.001045605 -0.002328446 0.002964531 -0.000017531 0.002134548 -0.004131505 0.000974809 0.001293907 0.002773049 -0.001818468 0.002800593 -0.002045277 0.000889625 -0.004892175 0.003382751 -0.003482869 -0.006110588 -0.002620380 -0.007203904 0.001697943 -0.000111507 -0.009085918 -0.000545378 0.000192419 0.009157944 -0.000756921 -0.005237703 0.002670496 -0.006644876 -0.003748594 0.006031592 0.006647407 0.005180816 0.004721196 0.004280952 -0.001154660 0.003814399 -0.000648519 0.004513383 0.007816866 0.000537852 0.003423321 -0.005319649 -0.000439307 -0.005045195 -0.007519191 0.005982690 -0.000070631 -0.007622170 0.017963412 0.005628474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1322.72545615913 -1322.72547088025 -0.000014721127 -1322.72547060895 0.000000271300 -1322.72547102803 -0.000000419076 -1322.72547104358 -0.000000015549 -1322.72547104951 -0.000000005932 -1322.72547104984 -0.000000000326 -1322.72547104996 -0.000000000125 -1322.72547104992 0.000000000038 -1322.72547105 9 1.316228363956e+03 -8.590623234322e+03 3.198049864821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 402653184 MDV= 402396635 LenX= 402396635 LenY= 402270878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780059 -18.779333 -18.777464 -18.777337 -13.989667 -9.959914 -9.958554 -9.955020 -9.954651 -9.938882 -9.938875 -9.937416 -9.937238 -9.933392 -9.925062 -9.920554 -9.915048 -9.913851 -9.911208 -9.910833 -9.910146 -9.908895 -9.904223 -9.903417 -9.901197 -9.900751 -9.900067 -9.899514 -9.897174 -9.895595 -0.961921 -0.959043 -0.941986 -0.939396 -0.854156 -0.793420 -0.776848 -0.750048 -0.718475 -0.713534 -0.700264 -0.683592 -0.671392 -0.662896 -0.650216 -0.630335 -0.622099 -0.619402 -0.608198 -0.589919 -0.570611 -0.555665 -0.553126 -0.541970 -0.534333 -0.509700 -0.485309 -0.471314 -0.465498 -0.461400 -0.454338 -0.443833 -0.440511 -0.432214 -0.415470 -0.412274 -0.409574 -0.408453 -0.403130 -0.399407 -0.397507 -0.395885 -0.391741 -0.387877 -0.384493 -0.382031 -0.376143 -0.375561 -0.373943 -0.366989 -0.364830 -0.358630 -0.352294 -0.348568 -0.341908 -0.335914 -0.327420 -0.323678 -0.318905 -0.313713 -0.306608 -0.298580 -0.297909 -0.292697 -0.285631 -0.275121 -0.272971 -0.266494 -0.245347 -0.242894 -0.239936 -0.223437 -0.214899 -0.204097 -0.199331 -0.192599 -0.184498 -0.164016 -0.065331 -0.037888 -0.035214 -0.028000 -0.003682 0.029507 0.035296 0.052325 0.057326 0.059123 0.077061 0.085488 0.093575 0.096122 0.102728 0.105541 0.109327 0.114169 0.116652 0.117020 0.125899 0.128057 0.131209 0.132224 0.133265 0.139649 0.148976 0.150758 0.156741 0.158159 0.160652 0.165918 0.166988 0.167293 0.168542 0.170535 0.173300 0.175233 0.178742 0.179037 0.181279 0.182083 0.185383 0.188272 0.192210 0.203973 0.205610 0.211445 0.216393 0.219771 0.223625 0.225800 0.230466 0.231650 0.238300 0.241251 0.247857 0.250882 0.255751 0.257176 0.259562 0.264755 0.268016 0.274711 0.279844 0.286388 0.291458 0.292879 0.300523 0.302370 0.306491 0.309018 0.314502 0.318188 0.321517 0.323783 0.328191 0.329050 0.329606 0.338690 0.347408 0.349473 0.351838 0.356763 0.362324 0.371272 0.374795 0.376207 0.379275 0.384434 0.386286 0.392720 0.396138 0.397954 0.402977 0.409948 0.412770 0.419043 0.427548 0.430329 0.432221 0.438969 0.440840 0.447203 0.455256 0.465214 0.468949 0.471384 0.482173 0.485137 0.488298 0.494087 0.499177 0.502942 0.509107 0.515780 0.529810 0.533748 0.541859 0.551833 0.561375 0.567899 0.579714 0.581734 0.588904 0.601059 0.604120 0.611200 0.619750 0.623172 0.636189 0.645689 0.663486 0.669667 0.676089 0.681512 0.707355 0.714727 0.728476 0.744455 0.752665 0.760253 0.791037 0.804393 0.817836 0.821440 0.833983 0.838209 0.845246 0.850676 0.851940 0.852342 0.868090 0.881881 0.886440 0.894877 0.908186 0.924527 0.929008 0.931473 0.945870 0.948842 0.954344 0.960022 0.964754 0.969448 0.974965 0.978899 0.983514 0.999959 1.015327 1.022410 1.033750 1.047059 1.057223 1.067996 1.073905 1.079186 1.088514 1.095212 1.099351 1.103453 1.117116 1.121090 1.128437 1.131856 1.135225 1.140480 1.143184 1.149979 1.164953 1.179087 1.183554 1.185805 1.194674 1.200636 1.205668 1.217233 1.220059 1.255600 1.268936 1.298338 1.329652 1.341899 1.379321 1.404259 1.423137 1.432607 1.452017 1.495379 1.536741 1.666638 1.725670 1.730970 1.760835 1.767270 22.289948 22.376863 22.474448 22.516986 22.517194 22.532198 22.535414 22.540007 22.581735 22.587174 22.594942 22.609303 22.624487 22.647496 22.662776 22.696210 22.702201 22.718865 22.730382 22.737058 22.738444 22.774056 22.786469 22.814843 22.834742 31.581654 41.552940 41.556362 41.567792 41.569438 29.117532 29.117572 29.117579 29.117605 22.048087 15.955246 15.955186 15.955388 15.955213 15.958431 15.958593 15.958528 15.958535 15.957853 15.956514 15.957988 15.953112 15.953315 15.954030 15.953580 15.952974 15.954031 15.952751 15.952621 15.952767 15.953797 15.953025 15.954115 15.955917 15.955024 2.434171 2.435243 2.618394 2.617961 1.659973 1.508271 1.567584 1.558238 1.506462 1.544757 1.652155 1.663216 1.653431 1.662455 1.615050 1.607998 1.657730 1.610861 1.692534 1.514259 1.632236 1.540762 1.564867 1.483390 1.519144 1.583135 1.556673 1.422909 1.394234 1.644702 1.425052 1.308913 1.457666 1.428981 1.255835 1.207593 1.207441 1.261781 1.384572 1.315940 1.238391 1.379377 1.266474 1.292042 1.223137 1.273536 1.218047 1.216750 1.208464 1.244894 1.403586 1.382134 1.339048 1.096656 1.190101 1.262382 1.324709 1.319244 1.482501 1.304234 1.535092 1.799557 1.643884 1.633087 1.563693 1.784369 1.672432 1.736640 1.424184 1.937653 1.727389 1.693361 2.182320 1.934955 1.643149 1.704965 1.396286 1.661977 1.460152 1.528439 1.507084 1.676280 1.447622 1.937283 1.958992 1.721795 1.931468 1.927350 1.303866 1.429989 1.316758 1.512168 1.376916 1.416761 1.340193 1.312079 1.248725 1.240103 1.373783 1.345007 1.323854 1.303843 1.424700 1.495528 1.489718 1.150902 1.211515 1.024439 1.489773 1.283881 1.500781 1.303292 1.256030 1.448577 1.586351 1.484296 1.573873 1.153300 1.075082 1.206648 1.261094 1.608070 1.342834 1.883625 1.352249 1.750084 1.852492 2.122213 1.526177 1.557795 1.362699 1.446147 1.416007 1.646320 1.457595 1.465097 1.416507 1.512899 1.388720 1.488136 1.298414 1.354010 1.523749 1.797557 1.927637 1.902216 1.768696 1.700658 2.014765 1.870611 1.880846 1.559727 1.798873 1.954577 1.650983 1.599763 1.896430 1.871658 1.989947 1.530858 1.893145 1.943002 1.590370 2.047031 1.795561 1.616600 1.979288 1.765282 1.847751 1.946952 1.890399 1.750285 1.951751 2.204970 2.011777 2.188916 2.084276 2.198462 2.360197 2.062909 2.041024 1.903681 1.992582 2.068452 1.911807 1.870144 1.927477 1.779153 1.886685 2.471787 1.787692 1.809043 1.682664 2.046201 1.950086 1.999596 1.921587 1.917893 2.758634 2.062825 1.876894 2.076818 2.139368 2.074298 2.461403 2.873098 2.609852 2.322999 3.042936 2.105136 2.319977 2.464169 2.327210 2.834015 2.566501 2.501528 2.291109 2.279203 2.483870 2.391782 2.362095 2.378213 2.313536 2.382346 2.576123 2.585037 2.579963 2.607173 2.683817 2.586023 2.546457 2.926306 3.000448 2.687996 2.655302 2.930926 2.832979 2.635035 2.888124 2.773925 2.658309 2.668818 2.817932 2.685452 2.801033 2.743325 2.833192 2.960454 2.838689 2.908661 2.967789 2.869554 2.932976 2.677954 2.662124 2.721111 2.759762 2.818377 2.824493 2.833922 2.716760 2.739899 2.808998 2.694900 2.685259 2.653760 2.698244 2.704691 2.778051 2.753468 2.740163 2.796507 2.784930 2.714679 2.821802 2.849577 2.882694 2.888599 3.072027 3.168047 2.871913 2.827716 3.042305 2.969158 2.935558 2.939153 2.974784 3.125007 3.045671 3.886404 5.410479 5.408901 5.425354 5.348750 57.408223 57.406654 57.407832 57.391729 57.391475 57.405635 57.393446 57.399162 57.405951 57.409402 57.402472 57.406338 57.414044 57.404144 57.407042 57.396761 57.402263 57.390312 57.399139 57.403095 57.399648 57.396099 57.391590 57.386996 57.386254 80.071165 105.842635 105.842634 105.840177 105.840031 1.316228363956D+03 PT8004.800S 2018-04-15T20:25:26.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13228 0.85944 0.93823 0.90990 1.19662 1.12477 1.12759 0.32750 0.34231 0.33217 1.13228 0.85944 0.93869 0.90656 1.00322 1.26546 1.18101 0.20657 0.41382 0.38084 1.13228 0.85944 0.93851 0.90880 1.15728 1.14812 1.14370 0.29184 0.32114 0.38476 1.13228 0.85944 0.93842 0.90900 1.01368 1.35759 1.07786 0.22176 0.47615 0.30343 1.15951 0.83068 0.83400 0.81427 0.88718 0.89231 1.19803 0.07187 0.06597 0.38568 1.17434 0.81395 0.72473 0.63036 0.87399 0.82146 0.90386 0.04442 0.02958 0.15305 1.17424 0.81399 0.72232 0.68614 0.88099 0.90261 0.90378 0.11463 0.21832 0.19413 1.17429 0.81406 0.72754 0.66908 0.80262 0.91715 0.92925 0.07912 0.17037 0.20008 1.17433 0.81418 0.73028 0.63841 0.88404 0.83842 0.90640 0.08191 0.11779 0.20845 1.17431 0.81375 0.74905 0.42461 0.90379 0.92096 0.79127 -0.10354 -0.20351 0.18532 1.17429 0.81369 0.74853 0.41224 0.91840 0.89656 0.80100 -0.05212 0.02331 0.18512 1.17433 0.81377 0.75156 0.41766 0.91267 0.90987 0.78696 -0.09937 -0.16742 0.15054 1.17422 0.81412 0.72207 0.66013 0.88012 0.89368 0.91749 0.11490 0.17805 0.20863 1.17432 0.81378 0.75070 0.42150 0.92302 0.90757 0.77935 -0.14514 -0.13094 0.19219 1.17428 0.81370 0.74763 0.48226 0.92371 0.90658 0.80155 -0.06635 -0.17809 0.18122 1.17429 0.81391 0.74583 0.56678 0.91895 0.94158 0.79077 0.12762 0.20270 0.24810 1.17434 0.81395 0.74868 0.55416 0.94088 0.91040 0.78566 0.13185 0.14979 0.24279 1.17431 0.81391 0.74663 0.56956 0.93014 0.92778 0.78893 0.13013 0.23421 0.25320 1.17430 0.81379 0.75342 0.42979 0.92123 0.91096 0.79706 -0.16219 -0.29829 0.15367 1.17433 0.81395 0.75058 0.55165 0.93890 0.91371 0.78352 0.16893 0.16756 0.23389 1.17434 0.81384 0.76111 0.34213 0.91366 0.81028 0.84746 -0.02200 -0.00821 0.21757 1.17435 0.81385 0.76469 0.33095 0.77375 0.95402 0.84089 -0.03580 -0.01511 0.20649 1.17428 0.81388 0.74450 0.58128 0.92115 0.92959 0.80079 0.13271 0.20519 0.25642 1.17431 0.81389 0.74662 0.58088 0.92219 0.92496 0.79607 0.15857 0.24784 0.25614 1.17436 0.81380 0.76425 0.33756 0.91698 0.82163 0.82538 -0.03459 0.01189 0.18237 1.17435 0.81382 0.76293 0.33880 0.77569 0.93282 0.85942 -0.03835 -0.01224 0.18705 1.17434 0.81427 0.74883 0.68789 0.87600 0.98442 0.78845 0.15750 0.19933 0.10798 1.17433 0.81427 0.74859 0.68983 0.89696 0.91456 0.83852 0.16688 0.16152 0.13545 1.17433 0.81427 0.74870 0.69008 0.84491 0.93977 0.86502 0.14224 0.17172 0.14898 1.17433 0.81427 0.74877 0.68880 0.91445 0.98378 0.75105 0.17665 0.19826 0.08793 0.50895 0.27984 0.51504 0.26878 0.50557 0.23826 0.51109 0.25478 0.51155 0.28117 0.51438 0.28341 0.51461 0.27153 0.51306 0.27512 0.50729 0.25790 0.51545 0.22730 0.51990 0.23888 0.51504 0.21908 0.52022 0.23431 0.51621 0.21439 0.51411 0.22099 0.51439 0.23272 0.51712 0.25497 0.51841 0.25768 0.51832 0.25764 0.51311 0.22864 0.51719 0.25632 0.51703 0.25543 0.51280 0.22879 0.51817 0.25707 0.51362 0.23092 0.51820 0.25685 0.51697 0.25498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290808 -0.287899 -0.285872 -0.289609 -0.139499 -0.169731 -0.611146 -0.483546 -0.394212 0.343996 0.078969 0.349427 -0.563410 0.313653 0.213502 -0.530527 -0.452489 -0.568799 0.506258 -0.497017 0.149822 0.191894 -0.559778 -0.621462 0.186347 0.205706 -0.539010 -0.540919 -0.540021 -0.538302 0.211216 0.216187 0.256179 0.234133 0.207284 0.202207 0.213860 0.211825 0.234811 0.257256 0.241216 0.265883 0.245463 0.269401 0.264898 0.252886 0.227909 0.223911 0.224046 0.258249 0.226493 0.227540 0.258412 0.224754 0.255463 0.224948 0.228052 0.00000 -9.95991 -9.95855 -9.95502 -9.95465 -9.93888 -9.93887 -9.93742 -9.93724 -9.93339 -9.92506 -9.92055 -9.91505 -9.91385 -9.91121 -9.91083 -9.91015 -9.90890 -9.90422 -9.90342 -9.90120 -9.90075 -9.90007 -9.89951 -9.89717 -9.89559 -0.96192 -0.95904 -0.94199 -0.93940 -0.85416 -0.79342 -0.77685 -0.75005 -0.71847 -0.71353 -0.70026 -0.68359 -0.67139 -0.66290 -0.65022 -0.63033 -0.62210 -0.61940 -0.60820 -0.58992 -0.57061 -0.55567 -0.55313 -0.54197 -0.53433 -0.50970 -0.48531 -0.47131 -0.46550 -0.46140 -0.45434 -0.44383 -0.44051 -0.43221 -0.41547 -0.41227 -0.40957 -0.40845 -0.40313 -0.39941 -0.39751 -0.39588 -0.39174 -0.38788 -0.38449 -0.38203 -0.37614 -0.37556 -0.37394 -0.36699 -0.36483 -0.35863 -0.35229 -0.34857 -0.34191 -0.33591 -0.32742 -0.32368 -0.31891 -0.31371 -0.30661 -0.29858 -0.29791 -0.29270 -0.28563 -0.27512 -0.27297 -0.26649 -0.24535 -0.24289 -0.23994 -0.22344 -0.21490 -0.20410 -0.19933 -0.19260 -0.18450 -0.16402 -0.06533 -0.03789 -0.03521 -0.02800 -0.00368 0.02951 0.03530 0.05232 0.05733 0.05912 0.07706 0.08549 0.09358 0.09612 0.10273 0.10554 0.10933 0.11417 0.11665 0.11702 0.12590 0.12806 0.13121 0.13222 0.13327 0.13965 0.14898 0.15076 0.15674 0.15816 0.16065 0.16592 0.16699 0.16729 0.16854 0.17053 0.17330 0.17523 0.17874 0.17904 0.18128 0.18208 0.18538 0.18827 0.19221 0.20397 0.20561 0.21144 0.21639 0.21977 0.22362 0.22580 0.23047 0.23165 0.23830 0.24125 0.24786 0.25088 0.25575 0.25718 0.25956 0.26475 0.26802 0.27471 0.27984 0.28639 0.29146 0.29288 0.30052 0.30237 0.30649 0.30902 0.31450 0.31819 0.32152 0.32378 0.32819 0.32905 0.32961 0.33869 0.34741 0.34947 0.35184 0.35676 0.36232 0.37127 0.37479 0.37621 0.37928 0.38443 0.38629 0.39272 0.39614 0.39795 0.40298 0.40995 0.41277 0.41904 0.42755 0.43033 0.43222 0.43897 0.44084 0.44720 0.45526 0.46521 0.46895 0.47138 0.48217 0.48514 0.48830 0.49409 0.49918 0.50294 0.50911 0.51578 0.52981 0.53375 0.54186 0.55183 0.56137 0.56790 0.57971 0.58173 0.58890 0.60106 0.60412 0.61120 0.61975 0.62317 0.63619 0.64569 0.66349 0.66967 0.67609 0.68151 0.70735 0.71473 0.72848 0.74446 0.75267 0.76025 0.79104 0.80439 0.81784 0.82144 0.83398 0.83821 0.84525 0.85068 0.85194 0.85234 0.86809 0.88188 0.88644 0.89488 0.90819 0.92453 0.92901 0.93147 0.94587 0.94884 0.95434 0.96002 0.96475 0.96945 0.97497 0.97890 0.98351 0.99996 1.01533 1.02241 1.03375 1.04706 1.05722 1.06800 1.07390 1.07919 1.08851 1.09521 1.09935 1.10345 1.11712 1.12109 1.12844 1.13186 1.13522 1.14048 1.14318 1.14998 1.16495 1.17909 1.18355 1.18581 1.19467 1.20064 1.20567 1.21723 1.22006 1.25560 1.26894 1.29834 1.32965 1.34190 1.37932 1.40426 1.42314 1.43261 1.45202 1.49538 1.53674 1.66664 1.72567 1.73097 1.76083 1.76727 22.28995 22.37686 22.47445 22.51699 22.51719 22.53220 22.53541 22.54001 22.58174 22.58717 22.59494 22.60930 22.62449 22.64750 22.66278 22.69621 22.70220 22.71887 22.73038 22.73706 22.73844 22.77406 22.78647 22.81484 22.83474 31.58165 41.55294 41.55636 41.56779 41.56944 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 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0.26524 0.50957 0.23721 0.51271 0.26493 0.51417 0.25724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300161 -0.301057 -0.298154 -0.299973 -0.129531 -0.171981 -0.586000 -0.474925 -0.389749 0.341887 0.079614 0.324176 -0.556156 0.307565 0.220012 -0.536001 -0.440680 -0.565400 0.517237 -0.495669 0.164899 0.197135 -0.562576 -0.617472 0.195181 0.200328 -0.530671 -0.530204 -0.530160 -0.528967 0.207848 0.214281 0.253085 0.235865 0.198862 0.196753 0.214798 0.212394 0.234974 0.254390 0.235284 0.258300 0.243026 0.261411 0.260124 0.253206 0.227990 0.221032 0.221947 0.253812 0.227770 0.228338 0.255734 0.222058 0.253229 0.222353 0.228593 0.00000 -1.38409300e-02 1.78125878e-01 -3.40584016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0352 0.4528 -0.8657 0.9776 -152.4652 -164.9009 -175.7387 7.4947 -5.4000 3.7704 11.9031 -0.5327 -11.3704 7.4947 -5.4000 3.7704 31.6406 5.1932 -11.0637 33.1580 -24.6988 -32.4205 -27.5111 -16.4301 10.5146 -4.2980 -20625.1295 -2481.4238 -760.1116 695.2874 -710.6544 -159.5955 56.0529 -35.4870 95.7712 -4144.6009 -3873.8833 -550.3741 322.1962 76.1312 -19.3599 0 -1322.725471 3.507E-9 2.948E-5 8.8496326,-0.3960133,-8.4536192,5.5720915,-4.0147779,2.8032269 C01 [X(C25H27N1O4)] -0.0138409 0.1781259 -0.340584 @ 0.000027806 0.000098564 -0.000023367 -0.000065105 -0.000067860 -0.000012277 0.000037052 -0.000027370 0.000031068 -0.000038337 0.000029284 -0.000038320 -0.000025184 0.000021059 -0.000000244 -0.000045180 -0.000072570 -0.000006484 -0.000007790 -0.000025367 0.000001844 0.000076647 0.000034295 -0.000022613 0.000029311 0.000037209 0.000008437 0.000031920 -0.000026279 -0.000017571 -0.000045609 0.000017321 0.000012186 -0.000001115 0.000004323 0.000007073 -0.000038452 0.000020560 -0.000004471 -0.000042731 0.000064298 0.000032840 0.000044421 -0.000014909 0.000001298 0.000027635 0.000032583 0.000022330 0.000048332 -0.000017778 -0.000001795 0.000018249 -0.000039867 0.000004686 -0.000003086 0.000046706 -0.000027718 -0.000024790 -0.000029453 0.000017022 -0.000074532 -0.000144176 -0.000014210 0.000055178 0.000086237 0.000001961 -0.000012792 0.000000785 0.000008329 -0.000006927 -0.000006259 0.000012800 -0.000027423 0.000050314 -0.000034546 0.000075490 -0.000028548 0.000017244 -0.000004885 -0.000033295 0.000050188 0.000019770 0.000059763 -0.000028203 -0.000027278 -0.000000076 -0.000051061 0.000019488 0.000008523 0.000048036 -0.000003850 0.000007234 0.000018431 0.000006813 -0.000010422 0.000006414 -0.000013138 0.000021993 -0.000022623 -0.000002246 -0.000012823 0.000001094 -0.000016743 -0.000003925 0.000016358 0.000001559 -0.000012747 -0.000005790 -0.000002405 -0.000004305 0.000002279 -0.000010927 -0.000009923 0.000015368 0.000034938 -0.000009824 -0.000010128 0.000006373 -0.000015198 -0.000004058 -0.000019196 0.000001520 -0.000003213 -0.000006074 0.000012566 -0.000005113 0.000012846 -0.000000056 -0.000003863 -0.000011913 0.000004205 -0.000006181 -0.000002160 -0.000009119 0.000003421 -0.000003694 0.000008994 -0.000002119 -0.000002097 -0.000001023 -0.000002745 0.000014469 -0.000004659 -0.000026853 0.000007056 -0.000001353 0.000032780 0.000010586 -0.000030053 -0.000007564 0.000002268 -0.000004166 0.000000379 0.000000057 -0.000000206 0.000002689 0.000009404 -0.000014602 0.000011497 -0.000011177 0.000016079 0.000025778 -0.000010191 0.000010806 -0.000010993 -0.000008162 -0.000015705 -0.000022337 -0.000002475 -0.000001303 0.000002632 378.2717999999997 AuxInfo=1/0/N:30,28,29,27,17,20,13,9,7,24,18,23,16,8,12,19,14,15,10,11,6,26,22,25,21,5,4,2,3,1/CRV:5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3/rA:57OOOONCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s6;s8;s7s11;s9;s10s13;s11;s10;s12;s14;s15;s17s19;s1s16;s2s18s21;s15;s19;s3s23;s4s24s25;s1;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s13;s13;s16;s17;s18;s20;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000287059 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C25H27NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.2717999999997 0 1 AuxInfo=1/0/N:30,28,29,27,17,20,13,9,7,24,18,23,16,8,12,19,14,15,10,11,6,26,22,25,21,5,4,2,3,1/CRV:5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3/rA:57OOOONCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s6;s8;s7s11;s9;s10s13;s11;s10;s12;s14;s15;s17s19;s1s16;s2s18s21;s15;s19;s3s23;s4s24s25;s1;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s13;s13;s16;s17;s18;s20;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2151.inp" -scrdir="/scratch/" chk=000287059-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 000287059 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000043 0.042775 0.010201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.177257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2753.6194935643 354 828 354 108 108 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 57 57 57 1.00e+00 60 F C25H27NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2717999999997 AuxInfo=1/0/N:30,28,29,27,17,20,13,9,7,24,18,23,16,8,12,19,14,15,10,11,6,26,22,25,21,5,4,2,3,1/CRV:5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3/rA:57OOOONCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s6;s8;s7s11;s9;s10s13;s11;s10;s12;s14;s15;s17s19;s1s16;s2s18s21;s15;s19;s3s23;s4s24s25;s1;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s13;s13;s16;s17;s18;s20;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4586190 0.0537862 0.0500085 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= 27495 NPrTT= 140367 LenC2= 20540 LenP2D= 62279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.21D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 322 322 322 322 324 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1322.35706522400 -1322.48925835580 -0.132193131800 -1322.64987482196 -0.160616466163 -1322.68341176122 -0.033536939256 -1322.72331634639 -0.039904585169 -1322.72507064053 -0.001754294148 -1322.72516546521 -0.000094824677 -1322.72520053933 -0.000035074120 -1322.72541081272 -0.000210273389 -1322.72544735939 -0.000036546667 -1322.72543671881 0.000010640576 -1322.72544878970 -0.000012070887 -1322.72544926431 -0.000000474613 -1322.72544926596 -0.000000001650 -1322.72544926597 -0.000000000006 -1322.72544926600 -0.000000000037 -1322.72544927 16 1.316228406993e+03 -8.590623106536e+03 3.198049756712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399448 IEndB= 399448 NGot= 402653184 MDV= 402396047 LenX= 402396047 LenY= 402270290 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652256 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= 620000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 8.77D+02 1.55D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 2.80D+02 2.30D+00. 171 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 7.99D-01 5.75D-02. 171 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 4.35D-04 1.49D-03. 110 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 4.51D-08 1.17D-05. 9 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 4.47D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 3.72D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.41D-14 Solved reduced A of dimension 806 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 478.079 -24.593 284.498 -17.935 5.298 174.171 749.669 -58.279 581.966 -40.324 31.710 306.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13701.100S 2018-04-15T21:22:57.000+02:00 -18.78007 -18.77933 -18.77746 -18.77733 -13.98968 -9.95991 -9.95855 -9.95502 -9.95465 -9.93888 -9.93888 -9.93742 -9.93724 -9.93339 -9.92506 -9.92055 -9.91505 -9.91385 -9.91121 -9.91083 -9.91015 -9.90889 -9.90422 -9.90342 -9.90120 -9.90075 -9.90007 -9.89951 -9.89717 -9.89559 -0.96192 -0.95904 -0.94199 -0.93940 -0.85416 -0.79342 -0.77685 -0.75005 -0.71847 -0.71353 -0.70026 -0.68359 -0.67139 -0.66290 -0.65022 -0.63034 -0.62210 -0.61940 -0.60820 -0.58992 -0.57061 -0.55566 -0.55312 -0.54197 -0.53433 -0.50970 -0.48531 -0.47131 -0.46550 -0.46140 -0.45434 -0.44383 -0.44051 -0.43221 -0.41547 -0.41227 -0.40957 -0.40845 -0.40313 -0.39941 -0.39751 -0.39589 -0.39174 -0.38788 -0.38449 -0.38203 -0.37614 -0.37556 -0.37394 -0.36699 -0.36483 -0.35863 -0.35229 -0.34857 -0.34191 -0.33591 -0.32742 -0.32368 -0.31891 -0.31371 -0.30661 -0.29858 -0.29791 -0.29270 -0.28563 -0.27512 -0.27297 -0.26650 -0.24535 -0.24290 -0.23994 -0.22344 -0.21490 -0.20410 -0.19933 -0.19260 -0.18450 -0.16402 -0.06533 -0.03789 -0.03522 -0.02800 -0.00368 0.02951 0.03530 0.05233 0.05732 0.05912 0.07706 0.08549 0.09358 0.09612 0.10272 0.10554 0.10933 0.11417 0.11665 0.11702 0.12590 0.12806 0.13121 0.13222 0.13326 0.13965 0.14898 0.15076 0.15674 0.15817 0.16065 0.16592 0.16699 0.16729 0.16854 0.17054 0.17330 0.17523 0.17874 0.17903 0.18127 0.18208 0.18538 0.18827 0.19222 0.20398 0.20561 0.21145 0.21639 0.21977 0.22362 0.22580 0.23047 0.23165 0.23830 0.24125 0.24786 0.25088 0.25575 0.25718 0.25956 0.26475 0.26803 0.27470 0.27984 0.28639 0.29146 0.29288 0.30053 0.30236 0.30649 0.30903 0.31450 0.31817 0.32151 0.32377 0.32820 0.32905 0.32959 0.33869 0.34741 0.34946 0.35183 0.35675 0.36231 0.37126 0.37478 0.37620 0.37927 0.38442 0.38627 0.39272 0.39614 0.39794 0.40297 0.40994 0.41276 0.41904 0.42753 0.43032 0.43222 0.43894 0.44082 0.44719 0.45525 0.46520 0.46895 0.47139 0.48217 0.48514 0.48829 0.49409 0.49919 0.50293 0.50910 0.51578 0.52982 0.53376 0.54186 0.55184 0.56137 0.56789 0.57971 0.58173 0.58891 0.60106 0.60411 0.61120 0.61976 0.62317 0.63619 0.64569 0.66349 0.66967 0.67609 0.68152 0.70736 0.71473 0.72848 0.74446 0.75267 0.76025 0.79104 0.80439 0.81784 0.82144 0.83398 0.83821 0.84525 0.85067 0.85194 0.85235 0.86809 0.88188 0.88644 0.89488 0.90819 0.92453 0.92901 0.93148 0.94587 0.94885 0.95434 0.96002 0.96474 0.96945 0.97496 0.97889 0.98352 0.99995 1.01532 1.02240 1.03375 1.04706 1.05722 1.06799 1.07390 1.07918 1.08853 1.09524 1.09935 1.10346 1.11712 1.12109 1.12842 1.13185 1.13522 1.14048 1.14319 1.14998 1.16494 1.17909 1.18356 1.18582 1.19468 1.20064 1.20567 1.21723 1.22006 1.25558 1.26893 1.29833 1.32965 1.34190 1.37931 1.40425 1.42313 1.43261 1.45202 1.49538 1.53674 1.66662 1.72566 1.73096 1.76083 1.76727 22.28995 22.37686 22.47445 22.51699 22.51720 22.53220 22.53542 22.54001 22.58174 22.58717 22.59494 22.60930 22.62449 22.64749 22.66278 22.69621 22.70220 22.71886 22.73038 22.73706 22.73844 22.77406 22.78647 22.81484 22.83474 31.58164 41.55294 41.55637 41.56779 41.56944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300176 -0.301074 -0.298183 -0.299987 -0.129574 -0.172092 -0.585915 -0.474970 -0.389683 0.341936 0.079691 0.324195 -0.556198 0.307671 0.219901 -0.536125 -0.440712 -0.565417 0.517319 -0.495714 0.164997 0.197176 -0.562585 -0.617497 0.195251 0.200345 -0.530717 -0.530179 -0.530170 -0.528927 0.207853 0.214241 0.253075 0.235881 0.198884 0.196736 0.214797 0.212384 0.234973 0.254381 0.235280 0.258306 0.243039 0.261421 0.260146 0.253201 0.228000 0.221037 0.221937 0.253795 0.227764 0.228344 0.255727 0.222066 0.253217 0.222342 0.228582 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 27 28 29 30 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.300176 -0.301074 -0.298183 -0.299987 -0.129574 0.035761 -0.118598 -0.040204 0.021850 0.341936 0.079691 0.324195 -0.108841 0.307671 0.219901 -0.281744 -0.205431 -0.307111 0.517319 -0.252675 0.164997 0.197176 -0.301164 -0.357351 0.195251 0.200345 0.171521 0.173317 0.175967 0.175214 0.00000 1.12247321e-02 2.00037945e-01 3.28287909e-01 4.78078591e+02 -2.45934720e+01 2.84497553e+02 -1.79352357e+01 5.29756919e+00 1.74171338e+02 -9.3648 -0.0011 0.0010 0.0013 0.9267 3.7528 19.3948 27.7184 44.4470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2693 27.5391 44.4451 62.0311 67.9467 71.3869 89.1012 99.5541 102.1199 105.8856 131.4524 145.9086 151.1204 160.3066 162.3562 168.0228 174.8101 177.1995 193.1116 204.9943 212.4234 236.0413 252.2964 261.9753 277.9917 288.8040 308.8891 317.4771 333.5124 350.4680 376.2783 384.6902 403.0670 408.4104 425.0316 432.9858 464.3115 485.2983 493.5088 504.8095 522.2289 538.0959 545.2628 563.8994 603.0535 616.2436 632.1599 657.4696 687.4559 704.4856 715.4362 718.5255 729.4083 737.7279 740.6343 744.5269 770.4397 798.6884 814.3925 843.7594 880.9698 885.3350 887.5442 895.3124 905.1258 908.8463 918.9821 939.8974 955.1151 958.4771 969.1298 978.8739 990.9198 1008.6603 1038.6912 1072.7902 1078.0735 1083.6042 1099.4798 1111.1707 1112.7405 1114.0232 1114.5348 1135.1281 1147.5020 1149.3381 1153.6476 1155.6892 1156.0831 1172.8681 1179.7950 1181.0892 1191.7880 1194.2649 1209.7906 1213.5350 1230.6757 1241.2395 1243.9633 1263.0736 1269.0436 1274.4894 1285.1198 1306.6998 1320.6780 1325.3281 1334.7855 1356.4621 1370.5615 1381.0607 1389.4684 1397.3329 1417.0685 1420.8930 1422.8620 1425.4975 1440.1082 1443.0294 1445.0779 1446.5349 1456.4647 1456.8395 1458.0409 1458.5222 1463.5447 1472.0613 1477.2673 1477.3866 1481.5938 1487.1113 1487.2872 1489.8819 1498.9399 1570.9766 1579.3993 1609.3568 1618.6226 1634.7532 2792.5500 2800.1825 2851.6090 2969.0104 2969.4596 2971.0858 2972.4379 2980.8519 2981.1648 2990.5056 3026.4224 3037.9204 3038.9275 3065.1635 3066.3778 3067.4751 3070.6959 3115.7455 3118.4024 3118.8962 3119.8814 3121.1583 3137.9728 3141.0207 3141.3128 3146.0191 3159.1174 4.9973 4.2207 4.4440 3.6470 3.9098 3.6277 3.6988 3.0690 3.2171 2.8299 3.8241 3.0925 1.5306 1.1575 1.2349 1.4269 2.1433 1.4602 3.4127 3.1139 3.2135 2.9045 4.7835 4.5151 4.8121 3.4313 3.8307 4.8637 4.1642 3.9051 5.0583 5.2248 4.4459 4.1566 3.5928 5.1873 5.3293 3.4603 3.5327 2.8939 4.4519 4.4912 3.7320 4.8845 4.3036 5.0967 4.5287 4.9081 5.5499 5.4140 4.3258 5.4580 4.3840 4.4574 3.2782 3.0138 2.8909 5.0319 1.4722 3.6023 1.8057 1.6621 1.8609 2.2794 1.7029 2.1228 4.3849 4.0550 4.2205 3.5957 1.6601 2.3140 2.3996 2.3349 2.6392 2.6208 3.0344 3.9101 3.5990 1.2704 1.2411 1.2505 1.2439 2.3222 1.4450 1.3742 1.4584 1.9243 1.4886 1.7634 1.8693 1.9706 1.4071 1.5751 1.5392 1.4804 1.1832 1.4465 1.4802 2.5984 1.7916 3.1189 2.0616 1.7588 1.6334 1.9239 1.6309 2.2921 5.2854 2.2345 2.3948 2.2872 1.6818 1.7775 1.1771 2.3560 1.1851 1.3996 1.1728 1.5340 1.0528 1.1170 1.1189 1.0661 1.2123 2.1441 1.0641 1.0579 1.1846 1.0629 1.0605 3.0857 3.8286 8.6138 7.7543 6.6043 7.2537 7.2680 1.0745 1.0760 1.0710 1.0309 1.0308 1.0311 1.0312 1.0603 1.0601 1.0842 1.0878 1.1008 1.1006 1.1036 1.1040 1.1038 1.1034 1.0864 1.1026 1.1028 1.1026 1.1029 1.0910 1.0973 1.0918 1.0920 1.0908 0.0011 0.0019 0.0052 0.0083 0.0106 0.0109 0.0173 0.0179 0.0198 0.0187 0.0389 0.0388 0.0206 0.0175 0.0192 0.0237 0.0386 0.0270 0.0750 0.0771 0.0854 0.0953 0.1794 0.1826 0.2191 0.1686 0.2153 0.2888 0.2729 0.2826 0.4220 0.4556 0.4256 0.4085 0.3824 0.5730 0.6769 0.4802 0.5069 0.4345 0.7153 0.7662 0.6537 0.9151 0.9221 1.1404 1.0663 1.2500 1.5453 1.5831 1.3046 1.6602 1.3743 1.4293 1.0595 0.9843 1.0110 1.8912 0.5753 1.5110 0.8257 0.7676 0.8637 1.0765 0.8220 1.0331 2.1818 2.1106 2.2684 1.9463 0.9187 1.3064 1.3883 1.3996 1.6776 1.7771 2.0779 2.7051 2.5633 0.9242 0.9054 0.9143 0.9104 1.7629 1.1210 1.0696 1.1436 1.5143 1.1722 1.4292 1.5330 1.6196 1.1775 1.3236 1.3273 1.2845 1.0558 1.3130 1.3495 2.4423 1.7000 2.9848 2.0061 1.7694 1.6785 1.9911 1.7120 2.4849 5.8496 2.5111 2.7241 2.6312 1.9898 2.1144 1.4041 2.8207 1.4481 1.7172 1.4429 1.8911 1.3158 1.3967 1.4014 1.3363 1.5299 2.7374 1.3682 1.3605 1.5321 1.3850 1.3822 4.0355 5.0682 12.5252 11.3967 10.0782 11.1969 11.4437 4.9368 4.9709 5.1310 5.3541 5.3554 5.3627 5.3679 5.5506 5.5512 5.7129 5.8701 5.9855 5.9884 6.1088 6.1158 6.1191 6.1301 6.2136 6.3175 6.3203 6.3235 6.3304 6.3294 6.3783 6.3479 6.3678 6.4138 0.1029 0.0560 0.1855 1.6369 0.1427 6.0297 2.4354 1.1101 4.6079 12.0133 1.9010 2.2424 1.5563 0.0709 0.1131 0.7067 6.1494 1.4786 1.5335 4.1415 7.8019 3.6567 3.7719 10.0028 8.2960 1.5517 8.7292 5.0490 0.9111 2.2080 0.6238 2.4795 1.0523 3.7125 1.9190 17.0709 2.2751 7.0075 4.7773 2.6207 1.7585 0.8906 1.4181 3.5249 5.2459 12.5831 13.5415 5.7867 0.5168 1.7757 5.6059 13.7505 0.9034 20.6921 19.8760 7.5356 1.2668 5.0442 12.8473 5.7461 6.6296 11.7642 6.9656 2.5041 14.2089 76.1189 13.6615 49.8999 141.2051 15.8627 31.0469 3.0440 34.6907 17.4821 2.2224 2.3704 0.9475 30.7533 93.3927 14.4665 17.4788 0.7825 9.5105 35.1674 1.6322 16.2356 9.0243 13.8799 2.2386 79.6948 7.4527 39.0272 19.2932 21.8215 3.2651 16.3115 4.8876 55.9862 6.3644 142.5934 30.8199 140.5109 7.9568 11.6432 13.5451 11.9686 2.4804 35.1992 4.3045 22.1935 5.9281 12.4075 9.8877 5.5438 0.0778 21.2068 3.6384 4.3582 8.3551 22.6445 14.9354 22.0928 21.6955 5.6033 11.3584 72.8084 8.7426 2.6491 0.9285 22.1425 9.9207 209.7961 78.3597 0.3608 3.2537 18.4081 3.6097 11.9008 32.7458 88.1105 118.6756 83.6442 100.4938 76.0334 75.4067 25.7527 24.9224 19.5716 52.6836 20.8123 29.5703 31.7550 27.9685 24.0907 24.6198 5.6518 25.3302 30.6396 28.7948 26.6791 12.8538 20.7047 1.5056 13.2415 3.3250 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.01 0.08 0.00 -0.01 0.13 0.02 -0.02 0.09 0.02 -0.03 0.13 0.00 0.02 -0.12 -0.01 0.01 -0.11 -0.01 0.03 -0.14 0.00 0.03 -0.12 0.01 0.02 -0.12 -0.01 0.00 -0.07 0.00 0.02 -0.11 -0.01 0.03 -0.13 0.02 0.00 -0.10 0.01 0.00 -0.05 0.00 0.02 -0.06 -0.03 0.00 -0.03 -0.01 0.03 -0.12 0.01 -0.01 0.01 0.00 0.01 -0.05 -0.01 0.02 -0.09 -0.02 -0.01 0.04 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