Gaussian 09 GINC-KIMIK2022 CBGUSER 000158710 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.20979999999975 0 1 AuxInfo=1/0/N:26,27,23,21,18,20,19,24,13,25,17,14,10,16,22,8,9,11,15,12,6,7,3,5,4,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,14.3,15.3,19.3,21.1,22.1,24.1/rA:55OOOOO1O1O1CCCCCCC3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s3s9;s4s11;s10;s8;s1s5s14;s6s12;s13;s12;s16;s17s19;s14;s2s7;s17;s22;s24;s25;s25;s8;s9;s10;s11;s13;s13;s18;s18;s18;s19;s19;s20;s3;s21;s21;s4;s23;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3870.inp" -scrdir="/scratch/" chk=000158710.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 000158710 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 16 16 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 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 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 (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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 16 17 17 18 18 18 19 19 19 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 15 9 22 11 40 12 43 15 16 22 9 10 14 28 11 29 13 30 12 31 16 18 17 32 33 15 21 19 20 23 34 35 36 20 37 38 39 41 42 24 44 45 46 25 47 48 26 27 49 50 51 52 53 54 55 1.4437 1.367 1.4295 1.363 1.4291 0.9719 1.4316 0.9726 1.2176 1.236 1.2234 1.5472 1.5371 1.4966 1.0969 1.5486 1.0915 1.5425 1.0961 1.5553 1.0895 1.5517 1.5311 1.5162 1.0978 1.0981 1.4842 1.3348 1.5305 1.3482 1.503 1.0946 1.0956 1.0966 1.4931 1.0951 1.0941 1.0882 1.0827 1.0853 1.5138 1.0946 1.093 1.0953 1.5366 1.0967 1.095 1.5308 1.5299 1.0969 1.0931 1.0966 1.0949 1.0946 1.0953 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 11 12 9 9 9 10 10 14 2 2 2 8 8 11 1 1 1 8 8 13 3 3 3 9 9 12 4 4 4 11 11 16 10 10 10 17 17 32 8 8 15 1 1 5 6 6 12 13 13 20 12 12 12 34 34 35 16 16 16 20 20 37 17 17 19 14 14 41 2 2 7 17 17 17 44 44 45 22 22 22 25 25 47 24 24 24 26 26 27 25 25 25 50 50 51 25 25 25 53 53 54 1 2 3 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 15 22 40 43 10 14 28 14 28 28 8 11 29 11 29 29 8 13 30 13 30 30 9 12 31 12 31 31 11 16 18 16 18 18 17 32 33 32 33 33 15 21 21 5 14 14 12 19 19 20 23 23 34 35 36 35 36 36 20 37 38 37 38 38 19 39 39 41 42 42 7 24 24 44 45 46 45 46 46 25 47 48 47 48 48 26 27 49 27 49 49 50 51 52 51 52 52 53 54 55 54 55 55 109.0407 115.2334 107.8658 108.2471 117.0109 120.8944 109.428 98.0572 105.3439 104.3237 109.196 111.1815 105.1238 117.2059 106.0441 107.259 104.0105 109.0591 104.8185 116.7207 112.0527 109.3489 108.6151 110.1878 105.611 113.7432 110.3131 108.0616 108.4938 105.0479 106.9741 114.0496 112.5153 109.2529 114.3625 109.6726 108.2972 109.1128 110.2339 104.7196 107.4873 131.9071 120.6055 125.8942 106.8013 127.2792 120.7821 118.9329 120.285 120.0594 115.3249 124.3503 111.6897 111.3549 110.9576 108.587 107.7524 106.2757 110.1614 109.374 109.1463 111.1122 110.7392 106.2127 127.5013 118.2644 113.7209 121.9775 121.5172 116.5045 126.1067 108.724 125.1487 110.5811 113.0702 109.7765 107.8745 108.2793 107.0871 113.1504 109.0493 107.8834 108.9576 109.696 107.9744 111.4388 110.0328 107.9591 109.7502 108.7169 108.8802 113.6906 109.2107 111.4758 105.8875 109.0896 107.139 112.5759 110.7682 110.2679 108.0042 107.5011 107.5306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D149 D150 D151 15 15 15 10 10 22 22 22 9 9 40 40 40 43 43 43 10 10 10 14 14 14 28 28 28 9 9 9 14 14 14 28 28 28 9 9 10 10 28 28 2 2 2 8 8 8 29 29 29 1 1 1 8 8 8 30 30 30 3 3 3 9 9 9 31 31 31 4 4 11 11 18 18 4 4 4 11 11 11 16 16 16 10 10 32 32 33 33 8 8 21 21 8 8 15 15 6 6 6 12 12 12 13 13 23 23 13 13 13 20 20 20 16 16 37 37 38 38 2 2 2 7 7 7 22 22 22 47 47 47 48 48 48 24 24 24 27 27 27 49 49 49 24 24 24 26 26 26 49 49 49 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 10 10 10 15 15 9 9 9 22 22 11 11 11 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 15 15 15 15 21 21 21 21 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 8 13 30 5 14 8 11 29 7 24 9 12 31 11 16 18 2 11 29 2 11 29 2 11 29 1 13 30 1 13 30 1 13 30 15 21 15 21 15 21 3 12 31 3 12 31 3 12 31 17 32 33 17 32 33 17 32 33 4 16 18 4 16 18 4 16 18 6 19 6 19 6 19 34 35 36 34 35 36 34 35 36 20 23 20 23 20 23 1 5 1 5 41 42 41 42 20 37 38 20 37 38 19 39 19 39 44 45 46 44 45 46 17 39 17 39 17 39 25 47 48 25 47 48 26 27 49 26 27 49 26 27 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 33.0012 158.2067 -84.793 168.3672 -13.357 52.3255 -176.8235 -61.0806 29.9959 -148.4194 -166.6902 68.1034 -48.3661 -173.1852 64.4777 -51.5662 179.7217 52.1927 -67.4739 60.4892 -67.0398 173.2936 -60.6257 171.8453 52.1787 -168.0194 71.8215 -55.3453 -37.1581 -157.3172 75.516 70.1761 -49.983 -177.1498 158.1305 -21.8152 29.8705 -150.0752 -78.3075 101.7468 -43.4809 79.6109 -158.7884 83.0808 -153.8274 -32.2267 -157.899 -34.8072 86.7935 176.2673 53.3377 -60.3922 -66.3017 170.7687 57.0388 62.1813 -60.7483 -174.4782 59.7669 176.4499 -58.3899 -62.4608 54.2222 179.3824 174.6954 -68.6217 56.5385 3.9381 -176.131 -114.7255 65.2054 118.4017 -61.6674 -171.6255 -50.0359 68.1279 -52.5773 69.0123 -172.824 75.1619 -163.2485 -45.0847 -48.5977 125.739 74.6344 -111.0288 -170.8884 3.4483 -12.112 166.1325 167.841 -13.9145 0.2289 179.8993 -179.7109 -0.0405 110.8351 -11.5665 -127.376 -69.0971 168.5013 52.6918 161.5262 -9.695 -12.2715 176.5073 -59.0895 179.8267 60.3199 114.9725 -6.1113 -125.6181 -67.8441 103.7128 53.5271 -134.9161 171.3171 -17.1261 -153.7028 -32.2749 84.7554 27.863 149.2909 -93.6788 -58.2714 63.7067 -177.5912 -179.751 -57.7729 60.9292 62.2452 -175.7767 -57.0746 80.8522 -161.1486 -42.956 -41.2892 76.7099 -165.0974 -160.2795 -42.2803 75.9124 -64.0145 57.0276 175.9386 58.9606 -179.9973 -61.0863 177.8503 -61.1075 57.8034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 330 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 21000 LenP2D= 64552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.02D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00221 0.00255 0.00351 0.00362 0.00380 0.00459 0.00712 0.00732 0.00769 0.00831 0.00981 0.01126 0.01171 0.01369 0.01470 0.01536 0.01649 0.01866 0.02216 0.02434 0.02857 0.02922 0.02989 0.03360 0.03456 0.03533 0.03704 0.03779 0.03973 0.04053 0.04121 0.04227 0.04562 0.04676 0.04784 0.04905 0.04951 0.05146 0.05199 0.05352 0.05375 0.05478 0.05521 0.05596 0.05632 0.05841 0.05914 0.06301 0.06614 0.06873 0.07206 0.07247 0.07345 0.07685 0.08184 0.08360 0.08661 0.08856 0.09042 0.09526 0.09779 0.10278 0.12582 0.13495 0.13729 0.15536 0.15725 0.15821 0.15933 0.15982 0.15988 0.15999 0.16002 0.16005 0.16012 0.16023 0.16056 0.16062 0.16112 0.16147 0.16306 0.16358 0.16718 0.16993 0.17518 0.17878 0.18555 0.18884 0.20240 0.21008 0.22169 0.22802 0.23060 0.23587 0.23828 0.24092 0.24726 0.25170 0.25681 0.25980 0.26141 0.26667 0.26966 0.27344 0.28287 0.28533 0.28946 0.29117 0.29389 0.29586 0.29893 0.29949 0.31499 0.31890 0.32269 0.32458 0.32551 0.33327 0.33707 0.33890 0.33903 0.33971 0.34044 0.34061 0.34106 0.34132 0.34172 0.34182 0.34200 0.34208 0.34228 0.34244 0.34282 0.34316 0.34347 0.34459 0.34498 0.34652 0.34735 0.34899 0.35107 0.35342 0.35409 0.35780 0.35845 0.37819 0.40484 0.42309 0.45611 0.47035 0.52056 0.52869 0.53268 0.57227 0.58928 0.87342 0.91729 0.96052 RFO step: Lambda=-3.21272351D-08. 1 2 0.00066933 0.00000024 0.00000019 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 D149 D150 D151 2.83722 2.70347 2.80882 2.65898 2.76338 1.87162 2.75741 1.89693 2.34705 2.38974 2.36789 2.92582 2.95300 2.88455 2.10383 2.92633 2.08599 2.90696 2.09223 2.98828 2.09498 2.96580 2.93135 2.90181 2.09106 2.08839 2.83682 2.56029 2.89935 2.58304 2.86295 2.09117 2.08515 2.08492 2.88369 2.08709 2.08874 2.07653 2.06340 2.07295 2.86635 2.09660 2.08102 2.09207 2.92928 2.09548 2.09221 2.92483 2.92568 2.09893 2.08632 2.08910 2.09152 2.08516 2.09138 2.08941 1.88721 2.03818 1.90376 1.85794 2.04398 2.09753 1.83465 1.75461 1.85471 1.86066 1.86403 1.91255 1.85641 2.06347 1.87558 1.88152 1.80697 1.90327 1.84347 2.06434 1.91601 1.91482 1.89384 1.94764 1.91015 1.97000 1.88341 1.85700 1.91089 1.87283 1.88223 1.98507 1.91755 1.89215 1.91753 1.88654 1.91045 1.94753 1.93224 1.86824 1.86493 2.28929 2.12895 2.12460 1.88387 2.27468 2.03957 2.09768 2.14572 2.07577 2.03418 2.17101 1.96744 1.88393 1.93256 1.91237 1.89545 1.86957 1.92705 1.86359 1.91820 1.96407 1.90989 1.87991 2.19771 2.06491 2.01671 2.11615 2.08232 2.08446 2.13956 1.90476 2.23884 1.95158 1.97696 1.91198 1.86737 1.85685 1.89428 2.02832 1.84414 1.87698 1.92618 1.93195 1.84566 1.95782 1.96007 1.83677 1.94677 1.87880 1.87643 1.93127 1.92827 1.94474 1.88488 1.89135 1.88141 1.93221 1.94139 1.92770 1.88977 1.88914 1.88189 0.51729 2.72984 -1.49657 2.95905 -0.19045 2.05122 -1.97729 0.05207 -0.16271 2.97226 -2.86948 1.23238 -0.81831 2.16023 -0.00191 -2.03706 3.09482 0.93033 -1.20221 0.95919 -1.20531 2.94534 -1.13474 2.98395 0.85141 -2.92326 1.25318 -0.96168 -0.61875 -2.72550 1.34282 1.31720 -0.78955 -3.00441 2.78813 -0.35997 0.51719 -2.63091 -1.41414 1.72094 -0.71842 1.44966 -2.78659 1.42181 -2.69330 -0.64635 -2.73184 -0.56376 1.48318 3.06621 0.93735 -1.09175 -1.16048 2.99386 0.96475 1.05495 -1.07390 -3.10300 1.15341 -3.03505 -0.91062 -0.98485 1.10988 -3.04888 -3.04730 -0.95257 1.17185 -0.05810 3.10548 -2.17421 0.98937 1.97052 -1.14909 -2.95254 -0.83800 1.20330 -0.87087 1.24367 -2.99822 1.30812 -2.86052 -0.81922 -0.94320 2.12993 1.14891 -2.06114 -3.05537 0.01776 -0.22369 2.90908 2.92368 -0.22674 0.03713 -3.12895 -3.11181 0.00530 1.96588 -0.17446 -2.20875 -1.19839 2.94445 0.91016 2.89773 -0.14511 -0.16964 3.07071 -1.10848 3.06309 0.94557 1.96050 -0.15112 -2.26864 -1.06050 1.98474 1.01988 -2.21807 3.10919 -0.12877 2.98172 -1.15924 0.80597 -0.16699 1.97524 -2.34274 -1.06542 1.14358 -3.10336 3.11909 -0.95510 1.08115 1.08191 -2.99227 -0.95602 1.16432 -3.03226 -0.94125 -1.05184 1.03476 3.12577 -3.10632 -1.01972 1.07129 -1.14897 0.95301 3.04206 1.06597 -3.11524 -1.02619 3.12188 -1.05933 1.02972 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 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-0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00009 -0.00002 0.00010 -0.00007 0.00008 -0.00002 0.00002 -0.00004 0.00002 -0.00004 0.00000 0.00005 -0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00009 -0.00008 0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00004 0.00000 0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00001 0.00005 -0.00002 0.00001 -0.00012 -0.00010 -0.00012 -0.00022 0.00021 -0.00033 -0.00025 -0.00025 0.00023 0.00034 0.00109 0.00116 0.00115 -0.00006 -0.00012 -0.00006 0.00019 0.00022 0.00013 0.00024 0.00027 0.00018 0.00023 0.00026 0.00017 0.00004 0.00004 0.00002 -0.00002 -0.00002 -0.00005 0.00004 0.00005 0.00002 0.00011 0.00018 0.00014 0.00021 0.00008 0.00015 0.00033 0.00031 0.00027 0.00032 0.00030 0.00025 0.00036 0.00034 0.00029 -0.00040 -0.00033 -0.00036 -0.00039 -0.00031 -0.00035 -0.00036 -0.00029 -0.00032 0.00026 0.00024 0.00023 0.00023 0.00022 0.00021 0.00027 0.00025 0.00024 0.00000 -0.00009 -0.00007 -0.00016 -0.00005 -0.00013 -0.00019 -0.00026 -0.00022 -0.00013 -0.00019 -0.00015 -0.00009 -0.00016 -0.00011 0.00028 0.00007 0.00024 0.00002 0.00025 0.00003 -0.00022 0.00026 -0.00028 0.00020 -0.00007 -0.00005 0.00001 0.00003 -0.00051 -0.00046 -0.00048 -0.00042 -0.00037 -0.00040 -0.00023 -0.00005 0.00000 0.00018 -0.00089 -0.00082 -0.00078 -0.00112 -0.00105 -0.00101 0.00050 0.00033 0.00045 0.00028 0.00047 0.00029 -0.00024 -0.00020 -0.00016 -0.00012 -0.00008 -0.00004 0.00015 0.00015 0.00015 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00004 0.00003 0.00007 0.00004 0.00003 0.00007 0.00002 0.00001 0.00005 0.00010 0.00013 0.00013 0.00008 0.00012 0.00011 0.00011 0.00014 0.00014 2.83726 2.70352 2.80884 2.65897 2.76335 1.87161 2.75742 1.89693 2.34704 2.38976 2.36788 2.92586 2.95298 2.88451 2.10383 2.92623 2.08598 2.90695 2.09224 2.98833 2.09499 2.96582 2.93129 2.90181 2.09106 2.08839 2.83683 2.56028 2.89931 2.58303 2.86295 2.09118 2.08514 2.08493 2.88370 2.08709 2.08875 2.07653 2.06340 2.07295 2.86637 2.09661 2.08103 2.09206 2.92927 2.09547 2.09221 2.92483 2.92569 2.09892 2.08633 2.08911 2.09150 2.08516 2.09137 2.08941 1.88720 2.03807 1.90378 1.85785 2.04399 2.09748 1.83461 1.75461 1.85476 1.86071 1.86398 1.91250 1.85640 2.06359 1.87553 1.88155 1.80699 1.90325 1.84344 2.06435 1.91601 1.91483 1.89392 1.94763 1.91016 1.96990 1.88342 1.85701 1.91096 1.87275 1.88224 1.98513 1.91751 1.89213 1.91750 1.88654 1.91048 1.94748 1.93227 1.86826 1.86493 2.28930 2.12894 2.12460 1.88386 2.27470 2.03949 2.09767 2.14582 2.07569 2.03426 2.17099 1.96745 1.88390 1.93258 1.91233 1.89545 1.86962 1.92701 1.86359 1.91823 1.96405 1.90992 1.87992 2.19768 2.06493 2.01671 2.11615 2.08232 2.08447 2.13956 1.90477 2.23883 1.95166 1.97688 1.91200 1.86731 1.85688 1.89427 2.02832 1.84419 1.87698 1.92619 1.93189 1.84567 1.95780 1.96007 1.83676 1.94678 1.87881 1.87643 1.93123 1.92829 1.94474 1.88488 1.89135 1.88143 1.93221 1.94136 1.92771 1.88983 1.88911 1.88190 0.51717 2.72974 -1.49669 2.95883 -0.19025 2.05089 -1.97755 0.05183 -0.16248 2.97260 -2.86839 1.23354 -0.81716 2.16017 -0.00203 -2.03712 3.09501 0.93054 -1.20208 0.95942 -1.20504 2.94552 -1.13451 2.98421 0.85158 -2.92322 1.25322 -0.96167 -0.61878 -2.72552 1.34278 1.31724 -0.78950 -3.00439 2.78824 -0.35979 0.51733 -2.63070 -1.41406 1.72109 -0.71809 1.44997 -2.78631 1.42213 -2.69300 -0.64610 -2.73148 -0.56342 1.48348 3.06581 0.93702 -1.09211 -1.16086 2.99354 0.96441 1.05459 -1.07419 -3.10333 1.15367 -3.03481 -0.91040 -0.98462 1.11010 -3.04868 -3.04703 -0.95232 1.17209 -0.05810 3.10539 -2.17428 0.98921 1.97047 -1.14923 -2.95273 -0.83826 1.20309 -0.87100 1.24347 -2.99836 1.30803 -2.86068 -0.81933 -0.94292 2.12999 1.14915 -2.06112 -3.05513 0.01779 -0.22390 2.90934 2.92340 -0.22654 0.03706 -3.12900 -3.11180 0.00533 1.96537 -0.17491 -2.20923 -1.19882 2.94408 0.90976 2.89750 -0.14516 -0.16964 3.07088 -1.10937 3.06227 0.94479 1.95938 -0.15217 -2.26964 -1.06000 1.98506 1.02033 -2.21779 3.10965 -0.12847 2.98148 -1.15943 0.80580 -0.16711 1.97517 -2.34278 -1.06528 1.14373 -3.10321 3.11918 -0.95501 1.08124 1.08201 -2.99217 -0.95592 1.16436 -3.03223 -0.94119 -1.05180 1.03480 3.12584 -3.10630 -1.01970 1.07134 -1.14887 0.95314 3.04218 1.06605 -3.11512 -1.02608 3.12198 -1.05919 1.02985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.003857 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.358781e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 6 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 16 17 17 18 18 18 19 19 19 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 15 9 22 11 40 12 43 15 16 22 9 10 14 28 11 29 13 30 12 31 16 18 17 32 33 15 21 19 20 23 34 35 36 20 37 38 39 41 42 24 44 45 46 25 47 48 26 27 49 50 51 52 53 54 55 1.5014 1.4306 1.4864 1.4071 1.4623 0.9904 1.4592 1.0038 1.242 1.2646 1.253 1.5483 1.5627 1.5264 1.1133 1.5485 1.1039 1.5383 1.1072 1.5813 1.1086 1.5694 1.5512 1.5356 1.1065 1.1051 1.5012 1.3548 1.5343 1.3669 1.515 1.1066 1.1034 1.1033 1.526 1.1044 1.1053 1.0989 1.0919 1.097 1.5168 1.1095 1.1012 1.1071 1.5501 1.1089 1.1071 1.5478 1.5482 1.1107 1.104 1.1055 1.1068 1.1034 1.1067 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 11 12 9 9 9 10 10 14 2 2 2 8 8 11 1 1 1 8 8 13 3 3 3 9 9 12 4 4 4 11 11 16 10 10 10 17 17 32 8 8 15 1 1 5 6 6 12 13 13 20 12 12 12 34 34 35 16 16 16 20 20 37 17 17 19 14 14 41 2 2 7 17 17 17 44 44 45 22 22 22 25 25 47 24 24 24 26 26 27 25 25 25 50 50 51 25 25 25 53 53 54 1 2 3 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 15 22 40 43 10 14 28 14 28 28 8 11 29 11 29 29 8 13 30 13 30 30 9 12 31 12 31 31 11 16 18 16 18 18 17 32 33 32 33 33 15 21 21 5 14 14 12 19 19 20 23 23 34 35 36 35 36 36 20 37 38 37 38 38 19 39 39 41 42 42 7 24 24 44 45 46 45 46 46 25 47 48 47 48 48 26 27 49 27 49 49 50 51 52 51 52 52 53 54 55 54 55 55 108.1292 116.7792 109.0775 106.452 117.1113 120.1797 105.1175 100.532 106.2673 106.6079 106.8008 109.5813 106.3645 118.2282 107.463 107.803 103.5316 109.0496 105.6231 118.2778 109.7793 109.7113 108.5089 111.5913 109.4436 112.8727 107.9112 106.3983 109.486 107.3054 107.8441 113.7363 109.8676 108.4123 109.8662 108.0908 109.4607 111.5851 110.7094 107.0423 106.8525 131.1667 121.9798 121.7308 107.9378 130.3295 116.8589 120.1884 122.9407 118.9327 116.5501 124.3897 112.7257 107.9414 110.7275 109.5709 108.6012 107.1187 110.4116 106.776 109.9046 112.533 109.4287 107.7109 125.9196 118.3107 115.5489 121.2467 119.308 119.4305 122.5879 109.1347 128.2762 111.817 113.2716 109.5482 106.9924 106.3895 108.534 116.2144 105.6617 107.5432 110.3619 110.6924 105.7485 112.1745 112.3036 105.2392 111.5415 107.6472 107.5113 110.6535 110.482 111.4252 107.9955 108.3666 107.7968 110.7077 111.2337 110.4489 108.2761 108.2395 107.8245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D148 D149 D150 15 15 15 10 10 22 22 22 9 9 40 40 40 43 43 43 10 10 10 14 14 14 28 28 28 9 9 9 14 14 14 28 28 28 9 9 10 10 28 28 2 2 2 8 8 8 29 29 29 1 1 1 8 8 8 30 30 30 3 3 3 9 9 9 31 31 31 4 4 11 11 18 18 4 4 4 11 11 11 16 16 16 10 10 32 32 33 33 8 8 21 21 8 8 15 15 6 6 6 12 12 12 13 13 23 23 13 13 13 20 20 20 16 16 37 37 38 38 2 2 2 7 7 7 22 22 22 47 47 47 48 48 48 24 24 24 27 27 27 49 49 49 24 24 24 26 26 26 49 49 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 10 10 10 15 15 9 9 9 22 22 11 11 11 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 15 15 15 15 21 21 21 21 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 8 13 30 5 14 8 11 29 7 24 9 12 31 11 16 18 2 11 29 2 11 29 2 11 29 1 13 30 1 13 30 1 13 30 15 21 15 21 15 21 3 12 31 3 12 31 3 12 31 17 32 33 17 32 33 17 32 33 4 16 18 4 16 18 4 16 18 6 19 6 19 6 19 34 35 36 34 35 36 34 35 36 20 23 20 23 20 23 1 5 1 5 41 42 41 42 20 37 38 20 37 38 19 39 19 39 44 45 46 44 45 46 17 39 17 39 17 39 25 47 48 25 47 48 26 27 49 26 27 49 26 27 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 29.6385 156.4085 -85.7473 169.541 -10.9123 117.526 -113.2906 2.9836 -9.3224 170.2978 -164.4091 70.61 -46.8858 123.772 -0.1094 -116.715 177.3202 53.3038 -68.8818 54.9573 -69.0591 168.7553 -65.0157 170.9679 48.7823 -167.4905 71.8017 -55.1005 -35.4519 -156.1597 76.9382 75.4699 -45.2379 -172.1401 159.748 -20.6248 29.6326 -150.7402 -81.0245 98.6027 -41.1624 83.0592 -159.6596 81.4639 -154.3144 -37.0333 -156.5228 -32.3011 84.9801 175.6808 53.7064 -62.5526 -66.4904 171.5353 55.2763 60.4443 -61.53 -177.789 66.0855 -173.8953 -52.1749 -56.4277 63.5915 -174.6881 -174.5975 -54.5783 67.1421 -3.3288 177.9306 -124.5728 56.6866 112.9023 -65.8382 -169.1682 -48.0138 68.9441 -49.8974 71.257 -171.7851 74.9496 -163.896 -46.9381 -54.0416 122.0359 65.8277 -118.0948 -175.06 1.0174 -12.8164 166.6779 167.5145 -12.9912 2.1271 -179.2756 -178.2935 0.3038 112.6369 -9.9955 -126.5519 -68.663 168.7046 52.1482 166.0275 -8.3141 -9.7198 175.9385 -63.5113 175.502 54.1772 112.3283 -8.6584 -129.9833 -60.762 113.717 58.4349 -127.086 178.1432 -7.3778 170.8399 -66.4194 46.1785 -9.5677 113.173 -134.2291 -61.0443 65.5221 -177.8093 178.7106 -54.7231 61.9455 61.9891 -171.4446 -54.776 66.7105 -173.7357 -53.9299 -60.2662 59.2876 179.0933 -177.9792 -58.4254 61.3804 -65.831 54.6035 174.297 61.0755 -178.49 -58.7964 178.8703 -60.6952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 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-0.20285 0.08346 -0.13737 -0.24271 0.11607 0.25541 -0.06275 0.27395 0.19965 0.42070 -0.01654 0.29296 0.25721 0.39726 0.54787 -0.22462 -0.16726 -0.28599 0.49912 0.06002 0.02989 -0.27953 0.38747 0.07117 -0.09240 -0.04821 -0.10377 -0.23006 -0.12656 -0.07667 -0.33043 0.30223 -0.03939 0.06698 0.02526 0.06898 -0.00542 -0.00264 -0.00186 0.01971 -0.00039 -0.00514 0.00155 -0.00966 0.00315 -0.00752 0.01227 -0.00166 0.00238 0.01300 -0.00171 0.00593 0.00020 0.00011 0.00347 0.00345 0.00708 -0.00101 -0.00376 0.00019 -0.00079 0.00006 -0.00048 -0.00010 0.00018 -0.00041 0.00022 -0.00022 0.00001 0.00057 -0.00041 -0.00005 0.00021 0.00006 0.00002 -0.00022 -0.00003 -0.00003 0.00084 0.00010 0.00002 0.00000 0.00017 0.00039 0.00019 0.00027 0.00013 -0.00007 0.00004 0.00002 -0.00001 0.00003 -0.00009 0.00100 -0.00039 0.00007 0.00332 -0.00043 -0.00351 0.00398 0.00004 -0.00233 0.00138 0.00490 0.00049 -0.00041 0.00058 0.00092 -0.00012 0.00063 -0.00140 0.00141 -0.00152 0.00408 0.00105 -0.00317 -0.01590 0.00078 0.00023 -0.00769 0.00106 -0.00109 -0.02477 -0.00533 0.00787 0.01346 -0.00606 0.00497 -0.00080 0.02064 -0.00013 0.01065 -0.00517 0.01281 0.00409 0.03290 -0.00774 0.00605 0.01383 0.00455 0.01754 -0.01237 -0.00367 -0.04692 0.02921 -0.05504 -0.03453 -0.00580 0.01910 0.01530 -0.02651 -0.01282 0.00717 0.00904 0.04050 -0.10174 0.05153 -0.07558 -0.01834 0.02706 0.00529 -0.03038 0.10371 0.02718 0.02951 0.03925 0.01128 -0.00514 -0.00531 -0.00584 -0.00233 -0.00273 -0.00114 -0.00195 -0.01315 0.00248 -0.00263 -0.02155 0.00530 0.02285 0.03542 0.13120 0.10954 -0.08640 -0.05402 -0.44215 -0.19877 0.00804 0.17149 0.21467 -0.07088 -0.07836 0.11445 -0.33840 0.10856 -0.03442 -0.30015 0.07108 -0.06713 -0.23357 -0.22051 -0.42189 0.42750 0.22139 -0.49702 0.15699 -0.43993 0.33710 0.19766 0.21560 -0.30310 0.83443 -0.81089 0.45751 0.72800 -0.50331 -0.05953 -0.05337 0.58281 0.23658 0.23132 -0.96288 -0.01425 -0.28221 0.24487 0.18748 -0.00409 0.08491 -0.00548 -0.40228 -0.02873 -0.00783 0.05229 -0.04655 -0.00542 0.03541 0.15058 -0.25906 0.50592 0.17800 0.37354 0.22003 0.04544 -0.09225 0.39782 0.24156 0.07209 0.04952 0.05721 0.06247 0.29852 0.24052 0.00969 0.10810 -0.02334 0.13280 0.11920 -0.14162 0.32221 -0.40083 -0.24031 -0.43309 -0.06237 0.41778 -0.28991 0.44386 -0.06437 0.21861 0.76626 -0.12334 0.04499 0.01959 -0.10925 0.06430 0.05007 0.23858 -0.00240 -0.09798 0.08193 -0.20488 -0.04699 0.05087 0.02430 -0.36225 -0.37703 0.50188 0.04000 -0.19041 0.66604 0.19282 0.58236 -0.28205 -0.12611 0.00171 0.13418 0.06627 0.15079 -0.09251 -0.09136 -0.10408 0.07001 0.01515 0.05647 0.14525 0.06381 -0.26971 -0.37299 -0.39014 -0.19597 -0.36713 -0.24449 -0.23842 -0.27016 0.09921 0.16189 -0.46223 -0.38937 -0.15338 -0.78478 0.08446 -0.37415 0.68220 -0.19597 0.52250 -0.31149 -0.25883 0.41458 -0.25135 0.26899 0.29683 -0.17971 -0.39924 0.20182 -0.58838 -0.32639 -0.77794 0.04501 -0.63418 -0.46783 -0.85586 -1.19426 0.50439 0.09095 0.41724 -1.08658 -0.08411 -0.16107 0.68648 -0.59629 -0.03492 0.04099 0.12785 -0.04468 0.28611 0.03736 0.33054 0.24458 -0.08117 0.04443 -0.72898 0.03511 -0.19382 -0.10143 0.01838 -0.00858 0.02529 -0.07562 -0.01871 -0.05067 -0.12701 -0.02295 0.03600 -0.06147 0.00396 -0.00624 -0.03322 0.00747 -0.02200 -0.00180 0.00052 -0.02702 -0.03158 -0.09773 0.05255 0.03306 -0.00642 0.05795 0.00310 -0.01490 0.00525 -0.00279 0.00153 0.00235 -0.00397 0.01270 0.00904 -0.01778 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 5.5545 -2.3466 2.3127 6.4582 -141.3497 -192.4280 -154.5899 8.4178 7.0775 -7.3276 21.4396 -29.6388 8.1993 8.4178 7.0775 -7.3276 41.6245 -120.8439 22.8733 53.0781 -31.9537 48.7011 36.5047 18.1397 10.3083 -9.4079 -5839.5996 -4738.3564 -2030.7273 -78.6289 -3.3688 129.5623 -156.1392 -35.1200 -4.0010 -1694.7670 -1316.9549 -1036.7507 -53.5858 84.1673 -48.1942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:26,27,23,21,18,20,19,24,13,25,17,14,10,16,22,8,9,11,15,12,6,7,3,5,4,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,14.3,15.3,19.3,21.1,22.1,24.1/rA:55OOOOO1O1O1CCCCCCC3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s3s9;s4s11;s10;s8;s1s5s14;s6s12;s13;s12;s16;s17s19;s14;s2s7;s17;s22;s24;s25;s25;s8;s9;s10;s11;s13;s13;s18;s18;s18;s19;s19;s20;s3;s21;s21;s4;s23;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2180732 0.1634841 0.1263534 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= 314 314 315 315 315 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 20893 LenP2D= 64108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.13D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 313 313 313 314 314 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1303.07959858908 -1303.29518885334 -0.215590264259 -1303.47060853363 -0.175419680289 -1302.27464201011 1.195966523519 -1303.64870238243 -1.374060372318 -1303.73401786846 -0.085315486039 -1303.75351165480 -0.019493786338 -1303.75440313426 -0.000891479457 -1303.75447197841 -0.000068844147 -1303.75449719149 -0.000025213084 -1303.75497445614 -0.000477264646 -1303.75497985107 -0.000005394937 -1303.75497695495 0.000002896119 -1303.75498065733 -0.000003702376 -1303.75498071527 -0.000000057935 -1303.75498071824 -0.000000002978 -1303.75498071852 -0.000000000276 -1303.75498071858 -0.000000000060 -1303.75498071862 -0.000000000040 -1303.75498072 19 1.299440544120e+03 -8.712462188248e+03 3.276591702985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. 2.18532148e+00 -9.23235772e-01 9.09870895e-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 8 8 8 8 8 8 8 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 1 0.010642331 0.033808996 -0.027504016 -0.003183032 0.000762076 0.030341886 -0.022318270 -0.002017472 0.011540952 -0.030232136 0.002128943 0.011493894 -0.017130006 0.037682730 0.008010424 -0.008123628 -0.026526421 -0.012824981 0.017887885 0.007298805 -0.041735435 0.008828189 0.003123247 0.007703057 0.025767132 0.010117314 -0.015777755 0.027195451 -0.017436643 -0.018146033 -0.009567674 -0.005794755 -0.003850307 0.006693844 -0.011998215 -0.005981076 -0.001457150 0.009107543 -0.003914640 -0.003678390 -0.002110373 0.008761592 -0.007924643 -0.027456826 0.010703158 0.014396125 0.025997877 -0.003808762 -0.011826576 -0.003566099 -0.004594965 0.007403101 0.010303082 0.001614421 0.011079207 -0.004628637 -0.002410487 0.004704606 0.009135511 0.013401512 -0.010251463 -0.010578410 0.014571155 -0.035042297 -0.015603662 0.031223828 0.005709572 -0.003059373 0.002732670 -0.004284376 -0.013758720 -0.002471650 0.010779514 0.001752431 -0.009270630 -0.015840059 0.000001296 -0.006371920 -0.004968308 -0.007070818 0.003412777 -0.000086169 -0.006942802 -0.008907782 0.007140073 -0.000320862 -0.008836987 0.006303198 -0.004347533 0.006108201 0.008467246 0.006566009 -0.012521763 0.002098240 0.008219656 0.002411468 -0.004411106 -0.001812991 -0.003006000 0.006666920 0.005724227 0.001637061 -0.005281305 -0.000193694 0.004044330 0.004092931 -0.004098326 -0.002059329 -0.000235788 -0.007375241 -0.004083268 0.005631759 0.003445797 0.005131459 -0.000905546 0.007712661 0.004540918 0.009063955 0.002638228 0.014519451 0.002012590 -0.007467427 0.002427416 -0.002193727 0.008230475 0.001652002 0.005573765 -0.015061278 -0.003439127 -0.008380212 -0.002788563 -0.001672444 0.002858408 -0.005543603 0.000875339 -0.002433802 0.004327801 -0.006831576 0.003505389 0.000720177 0.006371581 -0.000668998 0.008174883 0.003190456 -0.005025450 0.000315557 0.004997490 0.006264922 0.000866579 0.000757675 -0.008111901 -0.001107392 -0.002177014 0.000396149 0.007476617 -0.000474703 0.005000190 0.002230790 -0.003353561 0.001808413 -0.005340257 0.005656912 -0.004409097 -0.003862913 -0.003806876 0.041735435 0.011388160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1303.80713330472 -1303.80714771744 -0.000014412715 -1303.80714766346 0.000000053977 -1303.80714775516 -0.000000091695 -1303.80714777205 -0.000000016896 -1303.80714777506 -0.000000003008 -1303.80714777549 -0.000000000434 -1303.80714777553 -0.000000000036 -1303.80714778 8 1.297600180954e+03 -8.643850198413e+03 3.243518973402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805347 -18.803729 -18.794868 -18.781526 -18.765812 -18.761245 -18.759996 -10.032600 -10.025194 -10.020305 -9.990101 -9.983433 -9.982818 -9.979768 -9.941698 -9.941017 -9.938702 -9.933295 -9.927614 -9.923373 -9.916559 -9.911807 -9.910025 -9.906736 -9.903538 -9.875380 -9.872688 -1.010901 -1.002431 -0.996008 -0.956558 -0.939767 -0.933235 -0.930161 -0.785179 -0.764153 -0.743524 -0.734381 -0.721050 -0.698147 -0.685107 -0.653132 -0.648736 -0.626636 -0.606817 -0.604446 -0.590457 -0.575933 -0.546021 -0.529682 -0.514612 -0.507292 -0.500815 -0.493150 -0.475228 -0.467071 -0.458384 -0.446877 -0.442624 -0.436636 -0.433556 -0.422209 -0.419755 -0.414437 -0.408262 -0.403591 -0.397494 -0.391833 -0.384973 -0.380726 -0.379821 -0.375561 -0.374796 -0.370661 -0.365845 -0.362638 -0.356622 -0.352299 -0.349057 -0.344605 -0.341809 -0.336763 -0.328092 -0.325051 -0.317572 -0.314923 -0.311741 -0.304804 -0.296939 -0.292119 -0.288954 -0.284574 -0.283460 -0.262039 -0.260708 -0.251800 -0.245964 -0.240506 -0.232643 -0.227816 -0.224344 -0.219147 -0.101211 -0.087654 -0.052436 -0.049552 0.002761 0.013861 0.034855 0.051757 0.055017 0.060010 0.065717 0.071029 0.086544 0.088682 0.091144 0.097619 0.106545 0.109150 0.111282 0.115552 0.115957 0.119877 0.120824 0.127690 0.129045 0.136668 0.139223 0.140285 0.145825 0.150674 0.151595 0.155377 0.157559 0.161531 0.162765 0.167123 0.170937 0.178349 0.179742 0.180958 0.188495 0.192877 0.193379 0.194628 0.201031 0.205527 0.206833 0.210133 0.211946 0.216543 0.220335 0.225195 0.230559 0.233752 0.246508 0.255286 0.257199 0.264463 0.271676 0.276231 0.280562 0.286081 0.288322 0.291923 0.294818 0.297628 0.305483 0.308405 0.311365 0.317170 0.326159 0.334545 0.338733 0.339717 0.346915 0.348542 0.350582 0.355235 0.360226 0.364878 0.376874 0.380452 0.384844 0.393685 0.399676 0.401349 0.412767 0.420363 0.421144 0.429776 0.433251 0.445155 0.452650 0.460161 0.464369 0.470160 0.474225 0.475034 0.482194 0.491464 0.494930 0.498930 0.505828 0.515705 0.522122 0.528016 0.536527 0.542415 0.550395 0.558741 0.562093 0.580987 0.586143 0.596105 0.606607 0.611842 0.636718 0.652560 0.674278 0.694910 0.711660 0.719978 0.723074 0.752710 0.766181 0.770917 0.782272 0.787103 0.806773 0.810566 0.831069 0.833875 0.838111 0.846295 0.850990 0.865346 0.876192 0.885941 0.897239 0.912790 0.914974 0.926436 0.930828 0.937327 0.940916 0.957629 0.959050 0.969778 0.972277 0.979633 1.002426 1.008812 1.017753 1.026035 1.028451 1.042278 1.044530 1.059790 1.072219 1.075182 1.092418 1.098856 1.109693 1.113528 1.118098 1.121569 1.128388 1.133117 1.144353 1.159350 1.165554 1.175463 1.189101 1.203193 1.206946 1.222109 1.242753 1.246188 1.254341 1.266863 1.284459 1.297671 1.303270 1.329134 1.350494 1.370451 1.396051 1.432873 1.484205 1.543179 1.672024 1.680131 1.754201 1.767023 1.789020 1.836143 1.860122 22.344908 22.403944 22.413180 22.452718 22.520861 22.534789 22.545776 22.555225 22.594932 22.609307 22.613415 22.634588 22.637673 22.640261 22.642444 22.659579 22.671824 22.687272 22.706500 22.725387 41.505231 41.522525 41.532670 41.543375 41.557218 41.584028 41.592810 29.114641 29.115596 29.116579 29.117356 29.116398 29.117099 29.116888 15.957355 15.955709 15.955623 15.959116 15.958614 15.958554 15.957215 15.955508 15.956561 15.955369 15.953832 15.955470 15.955790 15.955305 15.954391 15.955428 15.960454 15.955157 15.957080 15.957087 2.453099 2.446811 2.533555 2.501506 2.709947 2.793624 2.655608 1.509772 1.587799 1.606786 1.422605 1.600042 1.547698 1.603493 1.515544 1.476646 1.547007 1.352749 1.585798 1.677966 1.677380 1.647130 1.488553 1.568314 1.387744 1.346211 1.528802 1.594448 1.444609 1.448249 1.359584 1.484445 1.305367 1.493811 1.197149 1.355632 1.234943 1.766507 1.803708 1.304805 1.379952 1.201983 1.756291 1.197587 1.503416 1.304214 1.299635 1.336840 1.504498 1.454934 1.499105 1.570051 1.300377 1.537074 1.688601 1.480821 1.091201 1.525950 1.350521 2.064792 2.065579 1.928987 2.124542 1.381811 1.301404 1.402174 2.200688 2.229088 2.310869 1.747210 1.955471 2.133356 2.144583 2.075673 2.241193 2.099637 1.774154 1.489466 2.193551 1.735954 1.922848 2.019609 1.597421 1.369386 2.022013 1.550959 1.435580 1.280466 1.300786 1.287945 1.473162 1.582118 1.109916 1.647412 1.204515 1.589684 1.183220 1.365976 1.521062 1.354431 1.240631 1.523091 1.414166 1.547550 1.491374 1.467427 1.258295 1.686084 1.296930 1.441393 1.533549 1.578528 1.374366 1.449738 1.518127 1.367287 1.404229 1.684785 1.630429 1.518546 1.380791 1.580744 1.686010 1.542515 1.512012 1.195685 1.627804 1.517639 1.556854 1.712999 1.876848 1.599635 1.664279 1.607149 1.577897 1.569287 1.696785 1.580527 1.456622 1.743867 1.506043 1.738860 1.845074 1.626477 1.803741 1.834899 1.674595 1.776521 1.513686 1.684495 2.124643 1.862474 2.132121 2.385557 1.817074 2.338083 2.067425 2.018051 2.151797 2.042548 2.203348 1.915878 2.160990 2.112462 2.279861 2.070549 2.407848 1.998647 1.973443 2.070932 2.450545 2.140699 2.203579 2.085378 2.281816 2.253610 2.311098 2.543464 2.120749 2.114694 2.338835 2.374284 2.380007 1.995722 2.130064 2.346861 2.121946 2.279853 1.958882 2.060167 2.160781 2.189817 2.118171 2.210903 2.446178 2.533885 2.543002 2.523843 2.586921 2.385213 2.464778 2.588788 2.538264 2.609742 2.634332 2.669130 2.629119 2.692279 2.908289 2.700770 2.694748 2.748501 2.760153 2.823687 2.817155 3.050768 2.890225 2.849514 2.954268 2.933352 2.947851 2.900418 2.996045 2.936905 2.731789 2.970289 2.877265 2.944552 2.887877 2.918009 2.886215 2.899076 2.826064 2.814930 2.776355 2.867020 2.669209 2.774379 2.734783 2.788086 2.753480 2.704251 2.802277 2.743127 2.748397 2.887457 2.853503 2.842823 2.925437 2.867229 2.853521 2.762849 2.875951 2.796585 2.708066 2.871713 2.816652 2.835304 2.949406 2.931498 2.976189 2.883780 3.155752 3.356718 3.335215 5.082019 5.023075 5.148465 5.243749 5.030745 5.352163 5.344280 57.414223 57.408905 57.409361 57.407390 57.414097 57.403217 57.402666 57.406823 57.402506 57.384928 57.388470 57.393618 57.388530 57.402491 57.394432 57.390258 57.375234 57.401183 57.384854 57.393465 105.845049 105.847292 105.844915 105.847321 105.840107 105.840273 105.838285 1.297600180954D+03 PT28379.100S Sat Sep 2 01:40:57 2017 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13232 0.85929 0.94836 0.89406 1.11993 1.14847 1.18272 0.25358 0.30471 0.35042 1.13230 0.85926 0.94412 0.91087 1.04733 1.18828 1.22385 0.17127 0.39919 0.32858 1.13230 0.85942 0.94440 0.92209 1.13699 1.35309 0.96906 0.37132 0.50608 0.20544 1.13229 0.85944 0.94195 0.92642 1.14413 0.96387 1.35588 0.38213 0.18387 0.51630 1.13248 0.85918 0.97709 0.83618 1.09942 1.17016 1.12679 0.32885 0.28220 0.37519 1.13252 0.85912 0.97836 0.85562 1.11841 1.07198 1.18650 0.36057 0.25851 0.33129 1.13245 0.85918 0.97047 0.85302 1.31086 1.02613 1.07097 0.43206 0.37197 0.19804 1.17417 0.81385 0.71878 0.64130 0.88728 0.87199 0.92776 0.10141 0.00687 0.11554 1.17431 0.81386 0.73513 0.62330 0.79664 0.84523 0.94905 -0.03125 0.00973 0.11296 1.17441 0.81388 0.74271 0.57859 0.88036 0.74294 0.93881 0.04356 0.03223 0.14164 1.17436 0.81382 0.73579 0.64464 0.88917 0.92734 0.75857 0.16475 0.08525 0.00227 1.17441 0.81380 0.74207 0.48751 0.84420 0.80467 0.88981 0.03243 -0.04200 0.02447 1.17420 0.81412 0.72265 0.69760 0.91435 0.91374 0.87547 0.20944 0.14203 0.14049 1.17433 0.81386 0.75319 0.37604 0.84251 0.87875 0.90250 0.14963 -0.12834 -0.05778 1.17448 0.81385 0.79994 0.21745 0.78997 0.93462 0.78160 0.11426 0.11635 0.18861 1.17467 0.81368 0.79402 0.39387 0.78081 0.80536 0.86166 0.13798 0.09573 0.05444 1.17443 0.81394 0.75417 0.40169 0.83319 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0.24646 0.51112 0.27930 0.51152 0.28290 0.50792 0.24106 0.51140 0.28109 0.51120 0.28247 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 O O O O O O O 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 H -0.235353 -0.270309 -0.417179 -0.469491 -0.196715 -0.219680 -0.261083 -0.211164 -0.042311 -0.052112 -0.156613 0.232029 -0.597196 0.295332 0.071222 0.138680 0.380479 -0.804562 -0.608668 -0.303732 -0.672379 0.306475 -0.836485 -0.554699 -0.021115 -0.712852 -0.712293 0.250574 0.266486 0.229156 0.200147 0.254738 0.230008 0.207168 0.265646 0.252245 0.265917 0.238315 0.237434 0.349794 0.275868 0.247638 0.377163 0.256703 0.258355 0.232134 0.268080 0.243385 0.200035 0.244768 0.209576 0.205574 0.251027 0.207516 0.206322 0.00000 1.49827808e+00 -1.32613878e+00 3.40744075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8082 -3.3707 0.8661 5.1589 -140.5477 -204.6576 -156.0008 4.8174 4.3118 -8.6904 26.5211 -37.5889 11.0679 4.8174 4.3118 -8.6904 10.5544 -245.5991 18.4796 6.0711 -29.6497 31.0652 20.3625 10.0212 -14.7200 -1.2064 -4854.8777 -7027.8672 -1930.5703 -486.7264 116.1325 -366.2750 -334.2078 110.3135 -159.6608 -1728.8366 -1153.5362 -1312.6312 -55.7332 72.2785 -180.5003 0 -1303.8071478 8.033E-9 1.224E-5 19.7177597,-27.9464517,8.228692,3.5816426,3.2056927,-6.4610979 C01 [X(C20H28O7)] 1.4982781 -1.3261388 0.3407441 @ 0.000025670 0.000019809 -0.000001025 -0.000015820 -0.000010259 0.000012327 0.000014340 -0.000027735 -0.000013819 0.000009814 -0.000015397 -0.000023984 0.000019644 -0.000009543 0.000015753 -0.000010785 -0.000004982 0.000012062 -0.000003042 -0.000004520 -0.000003330 -0.000005703 0.000027179 0.000002098 0.000038229 -0.000005696 -0.000005867 0.000003376 -0.000035749 0.000005470 -0.000043606 0.000027069 0.000034024 -0.000014234 -0.000013469 -0.000005985 0.000001818 0.000007135 0.000007273 0.000016007 -0.000026615 0.000007662 -0.000057896 0.000015439 -0.000011806 0.000009901 -0.000004616 0.000011941 0.000003344 0.000003378 -0.000010764 -0.000006771 -0.000004434 -0.000012757 -0.000015647 0.000021194 -0.000004924 0.000014789 -0.000005236 0.000004237 0.000003779 0.000001471 0.000000628 0.000020018 0.000019119 0.000004538 -0.000003199 0.000009570 0.000006008 0.000014892 0.000014050 0.000037461 -0.000011950 -0.000005477 -0.000016861 -0.000010281 0.000001507 0.000001567 -0.000002452 -0.000004937 -0.000013842 0.000000543 0.000000025 0.000001403 -0.000003329 0.000003438 0.000001987 -0.000000144 0.000002271 0.000003818 0.000003216 -0.000004528 0.000002460 0.000002757 -0.000000113 0.000005872 0.000003534 0.000001744 0.000004266 0.000000177 -0.000002944 0.000005224 -0.000002162 -0.000000674 -0.000002576 0.000000373 -0.000004357 0.000000723 -0.000000892 -0.000002036 0.000001112 0.000001677 -0.000007816 0.000004482 -0.000000578 0.000000093 0.000002680 -0.000007894 0.000012890 -0.000002792 -0.000002982 -0.000001973 -0.000000810 0.000000005 -0.000003240 0.000002610 0.000005957 0.000006563 -0.000000767 0.000004158 -0.000004785 0.000001649 0.000005602 0.000002094 -0.000000690 0.000001723 0.000001351 0.000002538 -0.000010504 -0.000004809 -0.000020131 -0.000009214 -0.000006751 -0.000016544 0.000000014 0.000002777 -0.000007190 0.000005772 0.000005945 -0.000003065 -0.000001672 0.000003776 -0.000008288 0.000008081 0.000002262 -0.000005112 -0.000002319 0.000005802 -0.000006883 -0.000001887 0.000004493 -0.000000238 0.000005751 0.000000247 -0.000003824 352.20979999999975 AuxInfo=1/0/N:26,27,23,21,18,20,19,24,13,25,17,14,10,16,22,8,9,11,15,12,6,7,3,5,4,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,14.3,15.3,19.3,21.1,22.1,24.1/rA:55OOOOO1O1O1CCCCCCC3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s3s9;s4s11;s10;s8;s1s5s14;s6s12;s13;s12;s16;s17s19;s14;s2s7;s17;s22;s24;s25;s25;s8;s9;s10;s11;s13;s13;s18;s18;s18;s19;s19;s20;s3;s21;s21;s4;s23;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000158710 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H28O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:26,27,23,21,18,20,19,24,13,25,17,14,10,16,22,8,9,11,15,12,6,7,3,5,4,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,14.3,15.3,19.3,21.1,22.1,24.1/rA:55OOOOO1O1O1CCCCCCC3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s3s9;s4s11;s10;s8;s1s5s14;s6s12;s13;s12;s16;s17s19;s14;s2s7;s17;s22;s24;s25;s25;s8;s9;s10;s11;s13;s13;s18;s18;s18;s19;s19;s20;s3;s21;s21;s4;s23;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5342.inp" -scrdir="/scratch/" chk=000158710-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 000158710 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 16 16 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 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 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 (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| 0.000331 0.000077 0.072791 0.023386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.335897e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2798.9239325553 326 760 326 102 102 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 55 55 55 1.00e+00 60 F C20H28O7 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 0 352.20979999999975 AuxInfo=1/0/N:26,27,23,21,18,20,19,24,13,25,17,14,10,16,22,8,9,11,15,12,6,7,3,5,4,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,14.3,15.3,19.3,21.1,22.1,24.1/rA:55OOOOO1O1O1CCCCCCC3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s3s9;s4s11;s10;s8;s1s5s14;s6s12;s13;s12;s16;s17s19;s14;s2s7;s17;s22;s24;s25;s25;s8;s9;s10;s11;s13;s13;s18;s18;s18;s19;s19;s20;s3;s21;s21;s4;s23;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2180732 0.1634841 0.1263534 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= 23871 NPrTT= 120946 LenC2= 20893 LenP2D= 64108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.13D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 311 313 313 314 314 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1303.16217324669 -1302.98010596581 0.182067280884 -1303.53514902921 -0.555043063406 -1303.61446153044 -0.079312501230 -1303.78769405663 -0.173232526190 -1303.80552601526 -0.017831958622 -1303.80667756256 -0.001151547302 -1303.80713647454 -0.000458911982 -1303.80718435502 -0.000047880481 -1303.80719048396 -0.000006128937 -1303.80706201354 0.000128470417 -1303.80706747207 -0.000005458532 -1303.80706327771 0.000004194362 -1303.80706842095 -0.000005143236 -1303.80706858217 -0.000000161222 -1303.80706858686 -0.000000004689 -1303.80706858736 -0.000000000504 -1303.80706858745 -0.000000000090 -1303.80706858749 -0.000000000039 -1303.80706859 19 1.297600596138e+03 -8.643850476334e+03 3.243518879053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 939524096 MDV= 939305395 LenX= 939305395 LenY= 939198678 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523216 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 3.18D+02 4.61D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.40D+02 1.99D+00. 165 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 3.03D-01 3.79D-02. 165 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.34D-04 7.35D-04. 101 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.02D-08 1.00D-05. 7 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.14D-12 9.88D-08. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.56D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 771 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.778 7.519 236.788 4.001 -11.819 217.308 406.626 16.704 397.997 -0.906 -43.872 421.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13999.400S Sat Sep 2 02:39:38 2017 -18.80534 -18.80373 -18.79488 -18.78152 -18.76581 -18.76126 -18.76000 -10.03260 -10.02519 -10.02030 -9.99009 -9.98342 -9.98282 -9.97978 -9.94170 -9.94101 -9.93869 -9.93329 -9.92759 -9.92337 -9.91655 -9.91181 -9.91003 -9.90674 -9.90353 -9.87539 -9.87269 -1.01090 -1.00243 -0.99602 -0.95656 -0.93977 -0.93323 -0.93017 -0.78518 -0.76415 -0.74352 -0.73438 -0.72105 -0.69815 -0.68510 -0.65313 -0.64874 -0.62664 -0.60682 -0.60445 -0.59046 -0.57594 -0.54602 -0.52968 -0.51461 -0.50729 -0.50081 -0.49315 -0.47523 -0.46707 -0.45838 -0.44688 -0.44262 -0.43663 -0.43356 -0.42221 -0.41976 -0.41444 -0.40826 -0.40359 -0.39750 -0.39183 -0.38497 -0.38073 -0.37982 -0.37556 -0.37480 -0.37066 -0.36585 -0.36264 -0.35662 -0.35230 -0.34906 -0.34461 -0.34181 -0.33676 -0.32809 -0.32505 -0.31757 -0.31492 -0.31174 -0.30481 -0.29694 -0.29213 -0.28895 -0.28457 -0.28346 -0.26204 -0.26071 -0.25180 -0.24597 -0.24051 -0.23264 -0.22782 -0.22434 -0.21915 -0.10122 -0.08766 -0.05243 -0.04955 0.00277 0.01386 0.03486 0.05176 0.05502 0.06001 0.06574 0.07103 0.08656 0.08868 0.09115 0.09763 0.10654 0.10915 0.11128 0.11555 0.11596 0.11987 0.12082 0.12769 0.12905 0.13667 0.13924 0.14028 0.14583 0.15067 0.15159 0.15537 0.15756 0.16153 0.16277 0.16711 0.17093 0.17835 0.17974 0.18096 0.18849 0.19288 0.19338 0.19463 0.20104 0.20553 0.20683 0.21012 0.21194 0.21656 0.22034 0.22522 0.23056 0.23375 0.24652 0.25529 0.25721 0.26446 0.27169 0.27623 0.28056 0.28610 0.28832 0.29192 0.29483 0.29762 0.30549 0.30841 0.31139 0.31718 0.32615 0.33454 0.33872 0.33971 0.34689 0.34855 0.35058 0.35523 0.36022 0.36486 0.37688 0.38044 0.38488 0.39368 0.39969 0.40135 0.41278 0.42037 0.42116 0.42981 0.43325 0.44515 0.45263 0.46018 0.46439 0.47016 0.47422 0.47504 0.48220 0.49149 0.49495 0.49894 0.50583 0.51570 0.52215 0.52802 0.53652 0.54242 0.55038 0.55871 0.56215 0.58096 0.58615 0.59612 0.60662 0.61184 0.63673 0.65253 0.67426 0.69492 0.71165 0.71999 0.72306 0.75271 0.76618 0.77091 0.78229 0.78710 0.80676 0.81056 0.83106 0.83389 0.83808 0.84629 0.85098 0.86534 0.87620 0.88593 0.89724 0.91279 0.91498 0.92643 0.93081 0.93733 0.94092 0.95763 0.95905 0.96979 0.97227 0.97964 1.00242 1.00881 1.01774 1.02602 1.02844 1.04228 1.04452 1.05979 1.07222 1.07519 1.09242 1.09885 1.10970 1.11354 1.11814 1.12158 1.12840 1.13312 1.14435 1.15935 1.16553 1.17546 1.18909 1.20319 1.20695 1.22212 1.24275 1.24620 1.25434 1.26687 1.28446 1.29767 1.30326 1.32912 1.35049 1.37044 1.39606 1.43286 1.48421 1.54318 1.67202 1.68013 1.75423 1.76703 1.78901 1.83613 1.86011 22.34491 22.40394 22.41318 22.45273 22.52086 22.53478 22.54577 22.55523 22.59494 22.60931 22.61343 22.63458 22.63768 22.64026 22.64243 22.65958 22.67182 22.68727 22.70650 22.72540 41.50522 41.52252 41.53267 41.54338 41.55722 41.58402 41.59281 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 O O O O O O O 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 H -0.235319 -0.270144 -0.417342 -0.469521 -0.196700 -0.219643 -0.261002 -0.210340 -0.043668 -0.052137 -0.155371 0.232254 -0.597236 0.295358 0.071138 0.138401 0.380296 -0.804702 -0.608482 -0.303480 -0.672544 0.306385 -0.836505 -0.554607 -0.021212 -0.712893 -0.712362 0.250454 0.266630 0.229085 0.199832 0.254806 0.230017 0.207120 0.265648 0.252250 0.265843 0.238215 0.237401 0.349779 0.275919 0.247661 0.377176 0.256681 0.258337 0.232123 0.268081 0.243355 0.200061 0.244773 0.209604 0.205588 0.251071 0.207532 0.206338 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.235319 -0.270144 -0.067562 -0.092345 -0.196700 -0.219643 -0.261002 0.040114 0.222962 0.176948 0.044461 0.232254 -0.112413 0.295358 0.071138 0.138401 0.380296 -0.079685 -0.104424 -0.066079 -0.148963 0.306385 -0.089363 -0.043171 0.178848 -0.052929 -0.047421 0.00000 2.30841623e-01 1.91560917e+00 6.29901672e-01 2.43778264e+02 7.51939015e+00 2.36787794e+02 4.00127138e+00 -1.18188401e+01 2.17308275e+02 -12.1814 -9.2647 -0.0002 0.0003 0.0006 7.4719 25.4918 35.2669 43.0526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3761 35.1758 43.0144 47.3869 56.3702 67.7156 83.1742 92.7359 108.9937 120.1483 123.9421 127.4365 150.0320 163.5981 165.3129 181.4178 190.9137 206.9283 220.0341 230.6223 243.6232 253.7810 256.5137 269.4464 270.3128 278.1238 289.3409 297.3312 312.9674 323.0502 330.9339 343.1861 356.4872 363.4855 390.6749 396.8074 418.3862 429.0730 443.4303 479.5382 498.8515 513.3874 531.7562 534.2986 552.3061 576.1641 585.4443 601.1346 629.4138 645.0458 675.3231 709.6561 722.8238 753.8459 777.1234 785.9524 787.6045 795.8114 837.4896 844.5903 851.1807 868.9821 880.9650 891.1639 919.5355 922.7674 926.8306 931.2281 941.6770 963.1920 966.7462 983.9746 990.0670 992.0475 1008.1150 1024.2460 1033.5186 1045.7955 1059.5290 1073.0130 1080.1325 1092.7408 1112.1338 1113.6702 1122.3229 1126.9468 1135.0385 1149.3388 1162.1789 1188.0136 1195.3808 1202.0429 1232.4456 1235.6902 1236.5529 1249.2924 1271.1132 1281.1750 1288.0259 1303.6065 1307.9216 1315.5800 1329.4370 1330.2101 1349.2515 1349.6895 1363.1426 1366.3102 1377.0590 1377.5190 1379.4464 1390.8495 1394.6169 1413.6314 1416.8243 1430.2271 1447.3367 1459.8197 1463.0353 1466.9941 1467.6134 1473.6224 1482.7285 1484.1520 1486.4850 1499.6531 1579.3927 1640.0920 1662.1103 1674.3577 1695.2415 2941.1226 2963.5396 2964.0375 2976.6564 2978.9133 2979.8374 2983.3055 2990.2744 2996.0197 3002.5523 3007.7100 3033.6203 3037.6552 3039.5657 3064.3375 3066.1426 3066.8952 3069.8278 3081.4336 3088.1189 3095.0415 3097.5810 3097.7841 3104.9032 3105.1913 3235.3692 3351.5281 3563.8740 4.2231 4.7783 3.3020 4.5802 5.2349 5.9628 5.5606 4.7991 4.8103 3.4995 3.0436 4.7394 3.3441 3.6638 2.4595 2.6737 2.3023 1.6448 2.1490 1.1149 2.6939 1.0862 3.1744 4.5724 2.9301 5.0657 3.7624 3.8471 3.7117 2.4044 2.3349 1.8812 2.2959 2.5131 4.9125 4.3429 4.0172 4.0020 3.0357 2.3400 1.6714 2.6411 3.3791 3.4135 2.5195 3.7004 5.0065 3.2248 3.6558 5.5212 3.3861 3.3513 4.5259 4.2818 2.9258 3.4852 2.3228 3.3471 2.9376 1.9950 2.5867 2.4338 1.8554 2.7131 3.8151 2.1467 1.2024 2.8096 2.6270 2.8011 1.5316 1.7957 1.4679 2.2424 2.2071 3.5374 3.2504 2.2082 2.2751 2.6640 2.2446 2.3706 1.9002 1.9879 2.1884 2.7453 2.6909 2.1069 1.5223 1.6583 1.3979 1.8189 1.6896 1.2336 1.6773 1.3758 1.3487 1.3301 1.3332 1.4293 1.6050 1.4847 1.4858 1.4778 1.4595 1.3991 1.3886 1.4578 1.2086 1.2263 1.3652 1.4190 1.2318 1.2220 1.1813 1.0855 1.0917 1.0643 1.0780 1.0427 1.0567 1.0683 1.0496 1.0525 1.0496 1.0582 8.5041 9.1068 6.2750 7.0102 11.8014 1.0810 1.0419 1.0790 1.0359 1.0577 1.0388 1.0597 1.0632 1.0838 1.0613 1.0588 1.0941 1.0825 1.0977 1.1019 1.0993 1.1010 1.0983 1.0980 1.0997 1.0990 1.0918 1.0993 1.0966 1.0632 1.1143 1.0637 1.0663 0.0015 0.0035 0.0036 0.0061 0.0098 0.0161 0.0227 0.0243 0.0337 0.0298 0.0275 0.0453 0.0444 0.0578 0.0396 0.0518 0.0494 0.0415 0.0613 0.0349 0.0942 0.0412 0.1231 0.1956 0.1261 0.2309 0.1856 0.2004 0.2142 0.1478 0.1507 0.1305 0.1719 0.1956 0.4418 0.4029 0.4143 0.4341 0.3517 0.3170 0.2451 0.4101 0.5630 0.5741 0.4528 0.7238 1.0110 0.6866 0.8533 1.3535 0.9099 0.9944 1.3932 1.4336 1.0411 1.2685 0.8489 1.2489 1.2140 0.8385 1.1042 1.0828 0.8484 1.2695 1.9006 1.0770 0.6086 1.4355 1.3725 1.5311 0.8434 1.0244 0.8478 1.3002 1.3216 2.1865 2.0456 1.4229 1.5048 1.8071 1.5429 1.6678 1.3847 1.4527 1.6241 2.0542 2.0425 1.6398 1.2114 1.3790 1.1769 1.5485 1.5120 1.1098 1.5111 1.2651 1.2839 1.2863 1.3032 1.4311 1.6176 1.5140 1.5472 1.5407 1.5655 1.5016 1.5203 1.6034 1.3503 1.3710 1.5305 1.6173 1.4116 1.4388 1.3972 1.3083 1.3473 1.3364 1.3596 1.3222 1.3410 1.3668 1.3596 1.3659 1.3664 1.4022 12.4985 14.4328 10.2138 11.5792 19.9823 5.5093 5.3912 5.5854 5.4078 5.5302 5.4347 5.5570 5.6011 5.7320 5.6374 5.6432 5.9324 5.8849 5.9752 6.0962 6.0890 6.1013 6.0983 6.1427 6.1789 6.2027 6.1723 6.2154 6.2284 6.0399 6.8721 7.0399 7.9793 0.1448 0.7537 3.0670 1.4265 1.0043 2.4020 0.0861 2.1133 1.0569 1.0864 3.0691 0.2110 2.1882 0.5264 0.5791 0.1510 5.3055 85.1171 19.9159 0.1719 4.3171 0.0289 6.5413 4.6103 6.4562 1.2166 5.9232 3.7709 3.1821 21.5821 10.7586 1.7627 0.0392 5.0525 7.3391 7.5799 8.5808 35.6629 0.1737 38.4711 48.1921 16.6247 0.5630 10.2116 10.2243 15.7852 10.6108 7.1324 17.0215 19.0453 4.7634 9.9446 0.8179 15.5825 10.1685 0.6184 8.2978 1.4313 25.1311 35.5708 7.6553 47.1713 11.8927 40.1013 59.7320 18.3836 4.0038 33.4467 38.3995 13.2724 0.8130 16.4895 19.6935 124.8304 36.3862 27.7532 113.0252 109.2944 3.8937 19.6261 242.3549 18.8956 22.2060 14.2866 73.0307 11.1200 32.9607 62.0862 11.2335 21.2913 11.8847 5.6293 84.0552 1.5752 10.6664 30.6194 2.0519 3.4330 9.8520 5.3350 25.1621 44.3557 1.5756 7.6352 24.5468 53.7596 59.1890 8.7034 23.8761 16.5618 11.0855 9.5281 26.8897 42.6429 26.2088 18.0332 19.3578 12.5823 17.3618 1.2909 18.1417 6.5036 22.4766 6.3674 19.4737 17.3818 75.4937 114.6360 9.2037 40.1180 299.3778 5.1936 8.2406 29.4011 48.1088 13.9539 31.7706 30.8345 9.6309 30.6498 19.2527 17.8674 15.5919 14.4704 6.7229 14.1154 18.0033 5.5279 71.3073 18.3368 11.8553 45.7773 14.5968 10.2014 15.2948 4.7285 0.8067 49.9890 11.1224 8 8 8 8 8 8 8 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 1 -0.08 0.04 0.05 -0.03 -0.06 -0.06 0.03 -0.04 -0.03 0.04 -0.08 -0.05 -0.09 0.05 0.05 0.05 -0.08 -0.05 0.00 -0.01 -0.02 -0.05 -0.01 -0.01 -0.02 -0.04 -0.03 -0.04 0.02 0.03 0.02 -0.03 -0.02 0.05 -0.05 -0.04 -0.06 0.02 0.03 -0.05 -0.01 0.00 -0.07 0.03 0.04 0.05 -0.05 -0.04 -0.03 0.00 0.01 0.08 -0.05 -0.03 0.06 -0.02 -0.01 0.02 0.01 0.01 -0.03 -0.03 -0.03 -0.01 -0.03 -0.03 -0.05 -0.03 -0.02 -0.01 -0.01 -0.01 0.05 0.12 0.07 0.18 0.18 0.01 -0.03 0.17 0.19 -0.08 -0.02 -0.02 -0.02 -0.04 -0.04 -0.01 0.03 0.04 0.03 -0.01 0.00 -0.06 0.05 0.07 -0.11 0.02 0.02 0.08 -0.02 -0.02 0.08 -0.05 -0.04 0.10 -0.06 -0.04 0.07 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