Gaussian 09 GINC-KIMIK2077 CBGUSER 000183479 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 348.26569999999975 0 1 AuxInfo=1/0/N:7,8,17,28,26,27,21,19,24,25,22,12,13,10,11,18,15,5,14,16,6,23,20,4,9,2,1,3/E:(1,2)(5,6)(9,10)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,25.3,26.1/rA:54OO1OCCC3CCC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s6;s6;s10;s11;s12s13;s1;s15;s14;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s17;s17;s17;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15405.inp" -scrdir="/scratch/" chk=000183479.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 000183479 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 16 16 16 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 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 9 15 9 20 23 5 6 9 29 7 8 30 10 11 31 32 33 34 35 36 12 37 13 38 14 39 14 40 17 16 41 42 18 19 43 44 45 20 46 21 47 22 22 48 49 24 25 26 50 27 51 28 52 28 53 54 1.3849 1.4531 1.2058 1.3957 1.3924 1.5565 1.5115 1.5175 1.124 1.5307 1.5318 1.12 1.4027 1.4028 1.0951 1.0978 1.0958 1.0966 1.095 1.097 1.3955 1.0922 1.3948 1.089 1.4035 1.0884 1.4047 1.0893 1.4942 1.5053 1.1078 1.1104 1.3989 1.4046 1.099 1.1002 1.0976 1.3982 1.0916 1.3985 1.0874 1.4028 1.3955 1.0904 1.0873 1.3984 1.406 1.3985 1.0874 1.3935 1.0873 1.3979 1.09 1.402 1.0897 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 9 20 5 5 5 6 6 9 4 4 4 7 7 8 4 4 10 5 5 5 31 31 32 5 5 5 34 34 35 1 1 2 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 1 1 16 16 41 15 15 18 14 14 14 43 43 44 16 16 20 16 16 21 3 3 18 19 19 22 20 20 21 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 28 28 28 15 23 6 9 29 9 29 29 7 8 30 8 30 30 10 11 11 31 32 33 32 33 33 34 35 36 35 36 36 2 4 4 12 37 37 13 38 38 14 39 39 14 40 40 13 17 17 16 41 42 41 42 42 18 19 19 43 44 45 44 45 45 20 46 46 21 47 47 18 22 22 22 48 48 21 49 49 24 25 25 26 50 50 27 51 51 28 52 52 28 53 53 27 54 54 118.0906 120.88 112.4612 110.2908 108.2144 107.8639 109.6325 108.3012 109.9649 110.4141 108.1207 110.7807 108.887 108.607 120.7887 119.6888 119.5216 112.0786 111.4181 111.0696 107.3864 107.3594 107.2857 110.9399 112.2434 111.7046 107.101 106.7539 107.8184 121.7292 107.4558 130.8124 120.2784 119.8534 119.8617 120.1977 120.2434 119.5582 120.2991 119.5795 120.1195 120.3793 119.6709 119.9437 119.3234 120.8475 119.8277 110.4932 102.4038 109.5477 111.844 111.7957 110.3589 121.3649 118.1904 120.443 111.3251 110.9393 112.7878 107.3836 107.0986 107.027 118.013 120.5507 121.4281 120.114 120.2809 119.6035 123.695 113.3581 122.7687 120.666 119.756 119.5777 117.9921 120.0707 121.9354 124.4753 112.7842 122.5591 117.9704 121.2533 120.7722 118.1179 119.7654 122.1159 120.7011 119.3694 119.9283 120.5184 119.674 119.8076 120.1306 120.0101 119.858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 23 23 20 20 6 6 6 9 9 9 29 29 29 5 5 9 9 29 29 5 5 6 6 29 29 4 4 4 8 8 8 30 30 30 4 4 4 7 7 7 30 30 30 4 4 11 11 4 4 10 10 6 6 37 37 6 6 38 38 10 10 39 39 11 11 40 40 12 12 12 13 13 13 1 1 41 41 42 42 15 15 19 19 15 15 18 18 16 16 46 46 16 16 47 47 3 3 18 18 19 19 48 48 3 3 25 25 3 3 24 24 23 23 50 50 23 23 51 51 24 24 52 52 25 25 53 53 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 15 15 15 20 20 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 2 4 16 41 42 18 22 24 25 7 8 30 7 8 30 7 8 30 10 11 10 11 10 11 1 2 1 2 1 2 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 39 14 39 14 40 14 40 13 17 13 17 12 17 12 17 43 44 45 43 44 45 18 19 18 19 18 19 20 46 20 46 21 47 21 47 3 22 3 22 22 48 22 48 21 49 21 49 20 49 20 49 26 50 26 50 27 51 27 51 28 52 28 52 28 53 28 53 27 54 27 54 26 54 26 54 6.3686 -174.1633 99.6197 -141.1111 -23.9761 38.8638 -145.8762 26.459 -158.3418 -59.852 177.6019 58.9154 179.7002 57.1542 -61.5324 61.3987 -61.1473 -179.8339 -63.675 116.6536 58.162 -121.5095 175.8885 -3.783 -135.5967 43.8055 101.2329 -79.3648 -17.3485 162.0538 -62.7991 57.5648 177.114 59.5301 179.894 -60.5568 178.9052 -60.7308 58.8183 176.3823 56.6026 -64.6371 54.3154 -65.4643 173.2959 -65.228 174.9923 53.7525 -179.8839 -0.8172 -0.2119 178.8548 179.8229 0.1297 0.1473 -179.546 0.2157 179.7213 -178.851 0.6547 -0.0864 -179.1908 179.609 0.5046 -0.1522 179.4267 -179.6551 -0.0763 0.0877 -179.4955 179.1897 -0.3935 119.9976 -120.4783 -0.4237 -60.4256 59.0984 179.1531 1.4678 -179.0122 -111.9151 67.6049 123.7544 -56.7257 179.242 -1.78 -0.2673 178.7108 -179.7122 0.7456 -0.1876 -179.7298 175.1512 0.3274 -3.8174 -178.6411 0.6052 -179.6039 -179.8496 -0.0587 -175.236 4.2886 0.074 179.5987 -0.5423 179.9424 179.6665 0.1512 175.1099 -4.1581 0.3627 -178.9053 -175.2638 4.4185 0.0408 179.7231 -0.3664 -179.9727 178.9053 -0.701 -0.4469 179.5424 179.8787 -0.132 -0.0261 -179.612 179.578 -0.0079 0.4454 -179.9681 -179.5439 0.0426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 324 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 21154 LenP2D= 64667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.06D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00089 0.00156 0.00227 0.00287 0.00352 0.00420 0.00481 0.01280 0.01473 0.01604 0.01647 0.01895 0.02030 0.02043 0.02063 0.02081 0.02082 0.02084 0.02089 0.02093 0.02100 0.02105 0.02106 0.02112 0.02115 0.02118 0.02121 0.02123 0.02135 0.02155 0.02160 0.02200 0.02273 0.02288 0.02755 0.03280 0.03606 0.04047 0.04620 0.04807 0.04902 0.05255 0.05431 0.05491 0.05581 0.05606 0.05617 0.06559 0.06580 0.06922 0.07204 0.07256 0.11136 0.14499 0.14667 0.15764 0.15784 0.15894 0.15961 0.15984 0.15991 0.15997 0.15999 0.15999 0.16000 0.16003 0.16003 0.16007 0.16012 0.16019 0.16028 0.16039 0.16045 0.16094 0.16153 0.16506 0.16640 0.17245 0.17745 0.20125 0.21505 0.21938 0.22008 0.22044 0.22077 0.22778 0.23195 0.23259 0.23359 0.23508 0.24042 0.24392 0.24876 0.25026 0.25283 0.25756 0.26576 0.28422 0.29220 0.29491 0.30121 0.30842 0.31234 0.31550 0.31678 0.32004 0.32697 0.32955 0.33115 0.33693 0.33866 0.33933 0.33962 0.34097 0.34129 0.34150 0.34190 0.34307 0.34360 0.34563 0.34770 0.34802 0.34840 0.34870 0.34922 0.34967 0.35062 0.35121 0.35128 0.35149 0.35199 0.35474 0.39624 0.41244 0.41428 0.41580 0.41806 0.41914 0.43612 0.44849 0.45004 0.45105 0.45155 0.45330 0.45684 0.45874 0.45887 0.46074 0.46351 0.46453 0.46690 0.46935 0.49932 0.62912 0.91803 RFO step: Lambda=-3.40292560D-09. 1 2 3 0.00167177 0.00000163 0.00000000 0.00000032 0.00000001 0.00000001 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 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 2.64840 2.81511 2.36595 2.68210 2.67757 2.94895 2.90597 2.89179 2.09010 2.92052 2.92337 2.09388 2.67990 2.67622 2.09306 2.08616 2.08914 2.08870 2.09290 2.08724 2.66689 2.07163 2.66822 2.07262 2.68189 2.07311 2.68045 2.07275 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3.12394 1.07246 -3.10812 -1.00711 -3.14112 -1.03851 1.06250 -3.14046 1.06212 -1.05044 0.99351 -1.08709 3.08353 -1.08531 3.11727 1.00471 -3.12024 -0.00224 -0.01715 3.10085 3.11512 -0.01332 0.01180 -3.11665 0.00849 3.13808 -3.10954 0.02005 0.00242 -3.12548 3.13091 0.00301 0.00578 -3.12731 -3.12383 0.02627 -0.01118 3.12192 3.11664 -0.03344 1.67211 -2.52596 -0.41697 -1.46072 0.62440 2.73339 -0.62126 2.56727 -2.70263 0.48589 1.46073 -1.63393 -3.10169 0.04711 -0.00712 -3.14151 3.07871 -0.05869 -0.01637 3.12941 3.07820 0.02449 -0.07065 -3.12437 0.02317 -3.13390 -3.12261 0.00350 -3.07677 0.06880 -0.01783 3.12774 -0.00616 3.13134 -3.13233 0.00518 3.06484 -0.06522 0.00755 -3.12251 -3.06800 0.06705 -0.00443 3.13062 -0.00380 -3.13087 3.12625 -0.00081 -0.00250 3.13549 -3.13737 0.00063 -0.00296 -3.13388 3.12397 -0.00695 0.00615 3.13707 -3.13182 -0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.007842 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.307966e-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 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 9 15 9 20 23 5 6 9 29 7 8 30 10 11 31 32 33 34 35 36 12 37 13 38 14 39 14 40 17 16 41 42 18 19 43 44 45 20 46 21 47 22 22 48 49 24 25 26 50 27 51 28 52 28 53 54 1.4015 1.4897 1.252 1.4193 1.4169 1.5605 1.5378 1.5303 1.106 1.5455 1.547 1.108 1.4181 1.4162 1.1076 1.1039 1.1055 1.1053 1.1075 1.1045 1.4113 1.0963 1.412 1.0968 1.4192 1.097 1.4184 1.0968 1.5192 1.5148 1.1047 1.107 1.415 1.4172 1.1076 1.1047 1.1041 1.4117 1.0942 1.4131 1.0964 1.4117 1.411 1.0952 1.0938 1.415 1.4131 1.4131 1.0942 1.4112 1.0941 1.4147 1.096 1.4159 1.0958 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 9 20 5 5 5 6 6 9 4 4 4 7 7 8 4 4 10 5 5 5 31 31 32 5 5 5 34 34 35 1 1 2 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 1 1 16 16 41 15 15 18 14 14 14 43 43 44 16 16 20 16 16 21 3 3 18 19 19 22 20 20 21 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 28 28 28 15 23 6 9 29 9 29 29 7 8 30 8 30 30 10 11 11 31 32 33 32 33 33 34 35 36 35 36 36 2 4 4 12 37 37 13 38 38 14 39 39 14 40 40 13 17 17 16 41 42 41 42 42 18 19 19 43 44 45 44 45 45 20 46 46 21 47 47 18 22 22 22 48 48 21 49 49 24 25 25 26 50 50 27 51 51 28 52 52 28 53 53 27 54 54 116.8437 121.3788 114.3121 111.3501 108.7993 106.5847 108.2935 107.2299 110.6217 110.9118 107.6485 110.6282 108.8974 108.0269 121.0921 120.5 118.3708 110.822 111.7816 110.3577 107.9531 107.6492 108.1312 110.4144 110.8773 111.6976 107.6391 107.6467 108.4153 123.1503 110.1464 126.6375 120.5775 119.7788 119.6299 120.8971 119.7425 119.3563 121.2861 119.4155 119.2948 120.9991 119.2147 119.7816 117.8612 121.1512 120.9858 108.621 108.3282 107.8698 111.4282 112.4073 108.0502 120.6386 119.5637 119.7432 111.1045 111.4 111.5286 107.2153 107.3235 108.0613 119.3162 119.9703 120.7122 120.1471 119.9378 119.9146 122.3295 116.0606 121.4329 120.4937 119.9274 119.5731 118.8446 119.2474 121.9076 123.3412 115.5166 120.9802 118.9514 120.5481 120.4971 119.3686 118.9131 121.7172 120.8032 119.153 120.0386 120.4887 119.4081 120.1029 119.406 120.2666 120.3245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 23 23 20 20 6 6 6 9 9 9 29 29 29 5 5 9 9 29 29 5 5 6 6 29 29 4 4 4 8 8 8 30 30 30 4 4 4 7 7 7 30 30 30 4 4 11 11 4 4 10 10 6 6 37 37 6 6 38 38 10 10 39 39 11 11 40 40 12 12 12 13 13 13 1 1 41 41 42 42 15 15 19 19 15 15 18 18 16 16 46 46 16 16 47 47 3 3 18 18 19 19 48 48 3 3 25 25 3 3 24 24 23 23 50 50 23 23 51 51 24 24 52 52 25 25 53 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 15 15 15 20 20 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 2 4 16 41 42 18 22 24 25 7 8 30 7 8 30 7 8 30 10 11 10 11 10 11 1 2 1 2 1 2 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 39 14 39 14 40 14 40 13 17 13 17 12 17 12 17 43 44 45 43 44 45 18 19 18 19 18 19 20 46 20 46 21 47 21 47 3 22 3 22 22 48 22 48 21 49 21 49 20 49 20 49 26 50 26 50 27 51 27 51 28 52 28 52 28 53 28 53 27 54 27 54 26 54 26 5.6121 -171.6141 149.5045 -89.3149 27.4132 43.7754 -140.9992 28.8713 -155.7218 -57.2737 179.582 61.5988 -178.1296 58.7261 -59.2571 63.8998 -59.2446 -177.2278 -54.8671 127.3827 68.5948 -109.1554 -176.3195 5.9303 -142.8926 40.0016 91.8222 -85.2836 -23.9796 158.9146 -61.857 58.6138 178.993 61.4516 -178.0776 -57.6984 -179.9697 -59.4989 60.8803 -179.9312 60.8595 -60.181 56.9282 -62.2811 176.6784 -62.1783 178.6124 57.5719 -178.78 -0.133 -0.9831 177.6639 178.4895 -0.7592 0.679 -178.5697 0.4845 179.7989 -178.1645 1.1499 0.1357 -179.0809 179.3872 0.1707 0.3332 -179.1803 -178.982 1.5045 -0.6404 178.874 178.5718 -1.9138 95.7568 -144.7719 -23.9372 -83.7416 35.7298 156.5645 -35.6112 147.0798 -154.8671 27.8239 83.6756 -93.6335 -177.7115 2.6998 -0.4073 -179.996 176.3941 -3.3667 -0.9393 179.2998 176.3766 1.4042 -4.0379 -179.0103 1.3282 -179.5579 -178.9109 0.203 -176.2953 3.9347 -1.0237 179.2064 -0.3518 179.4117 -179.4689 0.2946 175.599 -3.7393 0.4344 -178.9039 -175.7812 3.8462 -0.2565 179.3708 -0.2181 -179.3856 179.1206 -0.047 -0.1421 179.6517 -179.7586 0.0351 -0.1707 -179.559 178.9895 -0.3987 0.3531 179.741 -179.4392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.26569999999975 AuxInfo=1/0/N:7,8,17,28,26,27,21,19,24,25,22,12,13,10,11,18,15,5,14,16,6,23,20,4,9,2,1,3/E:(1,2)(5,6)(9,10)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,25.3,26.1/rA:54OO1OCCC3CCC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s6;s6;s10;s11;s12s13;s1;s15;s14;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s17;s17;s17;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2021367 0.1666212 0.1115177 -9.96461 -9.95699 -9.92060 -9.91496 -9.90928 -9.90798 -9.90760 -9.90667 -9.90606 -9.90484 -9.90451 -9.90384 -9.90301 -9.90242 -9.90209 -9.90189 -9.89482 -9.89348 -9.89272 -9.89093 -9.88331 -9.87558 -9.87394 -1.02953 -0.99631 -0.94905 -0.79580 -0.78730 -0.78191 -0.75023 -0.71801 -0.70088 -0.69599 -0.68608 -0.67275 -0.67174 -0.66069 -0.63564 -0.61518 -0.59653 -0.58375 -0.56322 -0.55004 -0.54809 -0.52815 -0.52066 -0.51438 -0.49719 -0.49123 -0.46113 -0.46081 -0.45178 -0.43901 -0.43038 -0.42154 -0.41653 -0.41338 -0.40494 -0.40153 -0.39931 -0.39661 -0.39362 -0.38684 -0.38441 -0.38006 -0.37200 -0.37044 -0.35977 -0.35759 -0.35136 -0.34553 -0.34047 -0.33336 -0.33012 -0.32983 -0.32449 -0.32200 -0.31799 -0.31134 -0.30716 -0.29906 -0.29619 -0.29278 -0.28917 -0.28820 -0.28087 -0.27829 -0.25971 -0.23493 -0.23481 -0.23074 -0.22385 -0.22173 -0.20446 -0.19050 -0.04611 -0.04224 -0.04078 -0.03473 -0.03114 -0.02171 -0.01467 0.06527 0.07330 0.08429 0.08751 0.09060 0.09572 0.10002 0.10513 0.10735 0.10891 0.11171 0.11867 0.12009 0.12382 0.12802 0.13871 0.14010 0.14045 0.14497 0.14616 0.14690 0.15289 0.15788 0.15980 0.16093 0.16809 0.17218 0.17519 0.17647 0.18045 0.18659 0.19067 0.19470 0.19679 0.20156 0.20423 0.20836 0.21389 0.21780 0.22136 0.22953 0.23011 0.23735 0.23937 0.24599 0.25391 0.25617 0.26125 0.26489 0.26696 0.27304 0.27636 0.28292 0.28648 0.29322 0.29389 0.29831 0.30377 0.30776 0.31831 0.32799 0.32923 0.33417 0.33486 0.33623 0.34056 0.34998 0.35165 0.35524 0.35943 0.36223 0.36390 0.36943 0.37524 0.38066 0.38423 0.38753 0.38966 0.39789 0.39877 0.40294 0.40960 0.41156 0.41283 0.41783 0.42039 0.42657 0.43027 0.43089 0.43309 0.43832 0.44494 0.45150 0.45233 0.45800 0.46845 0.47743 0.48172 0.48660 0.49310 0.49940 0.50252 0.50942 0.51657 0.53024 0.53127 0.53462 0.54962 0.55419 0.56333 0.56511 0.57553 0.59569 0.59769 0.60299 0.61116 0.62180 0.63617 0.64188 0.64665 0.65206 0.65551 0.66632 0.66915 0.68179 0.68545 0.69625 0.70248 0.71193 0.72596 0.72790 0.73849 0.74924 0.75469 0.77969 0.79198 0.81340 0.84688 0.85566 0.86949 0.86993 0.88589 0.89581 0.90527 0.91373 0.92060 0.92358 0.92998 0.93877 0.94822 0.95412 0.96349 0.96923 0.98064 1.00532 1.00638 1.01396 1.02074 1.03579 1.04664 1.05358 1.06148 1.07140 1.07659 1.09107 1.10102 1.11337 1.11704 1.12445 1.13923 1.15154 1.15601 1.16257 1.16609 1.17106 1.17299 1.18362 1.19824 1.20305 1.24149 1.25255 1.26824 1.29144 1.30519 1.31671 1.34486 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 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 1 0.3185 0.5929 1.6999 1.8283 -164.0767 -152.0238 -159.0237 -9.6144 -2.2160 -3.3775 -5.7019 6.3509 -0.6490 -9.6144 -2.2160 -3.3775 79.5914 31.6577 -1.6896 44.2650 -37.8464 -25.3099 29.2177 22.6246 0.4256 22.3990 -6294.8976 -5558.0803 -1804.5180 -330.4036 473.5929 -494.7068 77.0707 641.4897 101.9574 -2065.9401 -1289.7764 -1262.7143 29.7095 150.9020 -117.0850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.26569999999975 AuxInfo=1/0/N:7,8,17,28,26,27,21,19,24,25,22,12,13,10,11,18,15,5,14,16,6,23,20,4,9,2,1,3/E:(1,2)(5,6)(9,10)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,25.3,26.1/rA:54OO1OCCC3CCC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s6;s6;s10;s11;s12s13;s1;s15;s14;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s17;s17;s17;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1916317 0.1415915 0.0991255 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= 326 326 326 326 326 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 20715 LenP2D= 62508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.84D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 324 324 324 324 324 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1191.82389853096 -1191.91442383853 -0.090525307565 -1192.18017663730 -0.265752798770 -1191.07065592269 1.109520714610 -1192.23396574191 -1.163309819229 -1192.34252124130 -0.108555499389 -1192.34597135073 -0.003450109426 -1192.34638712408 -0.000415773349 -1192.34647249193 -0.000085367854 -1192.34647897187 -0.000006479941 -1192.34654910469 -0.000070132817 -1192.34656425601 -0.000015151318 -1192.34656194221 0.000002313795 -1192.34656453633 -0.000002594115 -1192.34656462303 -0.000000086702 -1192.34656462406 -0.000000001027 -1192.34656462429 -0.000000000235 -1192.34656462429 0.000000000002 -1192.34656462 18 1.187599160250e+03 -8.009712479916e+03 3.013163077775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 402653184 MDV= 402427067 LenX= 402427067 LenY= 402316402 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. 1.25322138e-01 2.33272375e-01 6.68781651e-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 8 8 8 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 0.007234035 0.006072627 0.015589695 -0.024432203 -0.030686927 -0.056994273 0.000599774 0.000908927 -0.004640490 -0.006354525 -0.004648521 0.007670810 -0.002459206 -0.000952937 -0.004646791 0.002535701 -0.003496370 0.005909477 -0.004232053 0.004797671 -0.003456480 -0.002724064 -0.005786562 -0.002729460 0.013363153 0.026562156 0.051228607 -0.003783030 -0.008232986 -0.004345150 0.001722536 0.000989700 0.004251574 -0.001277612 0.000017743 -0.003275198 0.000672628 0.004090947 0.002949498 -0.000656370 0.005234581 -0.004187237 0.001000450 -0.009830826 0.005940878 -0.000774367 -0.008045838 0.001521027 0.000699520 0.009774141 -0.006296763 -0.005142744 0.002635696 0.002149680 0.000994549 -0.004533911 -0.000627882 0.009200934 0.002924219 -0.008339189 0.009198643 -0.006406425 -0.005490049 -0.000132973 -0.000772606 -0.000043394 -0.001460168 0.006837155 -0.011770895 0.002211572 -0.004802160 0.002271787 0.000464097 0.000121860 0.002352399 0.000372703 -0.002277667 0.010033008 -0.002517793 0.010578486 -0.002431425 -0.002638591 0.008261589 0.006993864 -0.003599882 -0.002154528 -0.011500350 0.003446252 0.000809585 0.006001360 0.004247710 -0.000392764 0.007009864 -0.000109745 0.003991321 -0.001968408 -0.005788366 -0.003126268 0.000523041 -0.006020759 -0.001210648 0.000832347 0.004043669 0.002375772 0.006659484 0.002901559 -0.003547115 -0.003041352 -0.000529916 -0.002421425 -0.001036650 0.001548610 -0.001333777 0.004688006 -0.001374822 0.001356502 -0.004969570 0.000771829 0.003355709 0.001276031 0.002554928 -0.002450949 -0.005304627 0.002473682 0.001266796 0.001604982 -0.001801474 0.004267518 0.002359094 0.003422522 0.002339503 0.000576814 -0.001874176 -0.001660464 -0.003648441 -0.000107248 0.000426529 -0.000244361 -0.000185960 -0.006129085 0.000321562 0.002637250 -0.001796476 -0.001717938 0.001571532 0.003396402 -0.001511111 0.001677359 -0.003237740 0.000914233 0.000616261 -0.000577739 -0.004194565 0.000574204 -0.000862169 0.003870222 -0.001452177 0.004127524 -0.001076733 -0.001327438 0.003854222 0.003989441 0.056994273 0.008344581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1192.36253311573 -1192.36248732434 0.000045791386 -1192.36271857133 -0.000231246984 -1192.36272934120 -0.000010769869 -1192.36272802182 0.000001319378 -1192.36272952614 -0.000001504322 -1192.36272955724 -0.000000031097 -1192.36272955806 -0.000000000822 -1192.36272955821 -0.000000000145 -1192.36272955822 -0.000000000015 -1192.36272956 10 1.186245284400e+03 -7.819693940429e+03 2.918875633627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 402653184 MDV= 402427067 LenX= 402427067 LenY= 402316402 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. (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 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22.705943 22.731510 22.761967 22.778025 22.811366 41.508129 41.571840 41.577547 29.115451 29.115420 29.116753 15.956019 15.957250 15.956518 15.957489 15.955165 15.955342 15.955865 15.956126 15.956229 15.954785 15.956460 15.954633 15.954792 15.954486 15.952826 15.954567 15.956244 15.959506 15.953944 15.954510 15.954432 15.954414 15.956102 15.956637 15.956754 2.483083 2.549374 2.807185 1.537956 1.470341 1.544632 1.441496 1.634312 1.483973 1.672542 1.625221 1.600568 1.669742 1.610039 1.590710 1.365559 1.571688 1.672580 1.483291 1.571335 1.413989 1.549401 1.435251 1.588534 1.367102 1.486450 1.127168 1.287586 1.192600 1.314068 1.374207 1.439321 1.446603 1.429374 1.610922 1.519461 1.316226 1.400714 1.074735 1.267351 1.209180 1.276896 0.947475 1.185689 1.327799 1.441816 1.391749 1.279271 1.308491 1.248671 1.201851 1.266048 1.444684 1.378866 1.382003 1.616982 1.260169 1.548240 1.739392 1.324098 1.401440 1.475031 1.481391 1.239409 2.252298 1.616982 1.459833 1.332625 1.424326 1.266511 1.432773 1.695247 2.014483 1.385598 1.527322 1.442906 1.359609 1.631206 1.745350 2.221336 2.160688 1.357910 1.392639 1.439701 1.231790 1.548955 1.491286 1.297333 1.245721 1.234998 1.252529 1.203331 1.121347 1.201199 1.118213 1.276864 1.341635 1.133086 1.162914 1.317711 1.290505 1.608652 1.283275 1.188010 1.384888 1.243410 1.021650 1.362290 1.243078 1.052113 1.535349 1.321928 1.447214 1.235239 1.942317 1.228050 1.231590 1.229496 1.278813 1.165876 1.259353 1.477519 1.347569 1.370904 1.299891 1.422028 1.468728 1.419040 1.420421 1.310336 1.371991 1.385515 1.588576 1.419708 1.834812 1.468704 1.599300 1.460524 1.744486 1.458943 1.724582 1.587523 1.613934 1.478008 1.387128 1.666419 1.630879 1.598126 1.591498 1.727207 1.587566 1.623279 1.820109 1.819591 1.748500 1.908344 1.841019 1.851198 1.853310 1.558785 2.047966 1.849440 1.829927 1.964114 1.975251 1.717904 1.939749 2.294626 2.006718 1.766786 1.854529 2.323954 1.852267 1.952568 1.886204 2.022237 2.183384 1.990432 1.936266 1.759350 2.092084 1.904591 2.505191 2.072818 2.159487 2.173653 1.985426 2.204837 2.129355 2.042837 2.190034 2.095770 2.020974 1.879024 2.117861 2.521370 3.131597 2.960258 2.501685 2.511750 2.134526 2.299251 2.658597 2.035471 2.045773 2.273768 2.271282 2.504404 2.426005 2.385915 2.411147 2.376629 2.245804 2.173166 2.388132 2.248121 2.452072 2.626267 2.643188 2.783227 2.940121 2.707636 2.812108 2.957987 3.030693 2.867137 2.836491 2.886960 2.877259 2.846067 2.913181 2.956700 3.041099 2.915205 2.959488 2.940745 2.934229 2.881202 2.929257 2.842285 2.875767 2.914306 2.748097 2.799482 2.736045 2.844433 2.803298 2.756127 2.758851 2.872309 2.647275 2.685073 2.740005 2.715636 2.824234 2.790734 2.700156 2.759506 2.653777 2.885329 2.671781 2.768588 2.658973 2.802619 2.697644 3.018468 2.861742 2.800601 2.855385 2.912547 2.991448 2.942372 3.035811 5.026109 5.399967 5.499912 57.406935 57.407206 57.408734 57.403550 57.407779 57.408683 57.405488 57.411350 57.406946 57.409875 57.405867 57.399273 57.392910 57.397405 57.389733 57.398860 57.385956 57.395148 57.390190 57.401184 57.385665 57.398437 57.381576 57.383584 57.385370 105.849469 105.838664 105.839898 1.186245284400D+03 PT53500S 2017-10-15T16:58:10.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 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 1.13235 0.85930 0.94667 0.89630 1.02282 1.20773 1.21172 0.18262 0.40505 0.40687 1.13243 0.85921 0.97216 0.83444 1.26328 1.08405 1.07035 0.41616 0.31804 0.24395 1.13222 0.85941 0.93876 0.90089 1.28857 1.01528 1.16722 0.44310 0.19231 0.35781 1.17425 0.81387 0.71993 0.68494 0.88585 0.86995 0.90083 0.08861 0.04417 0.17145 1.17434 0.81414 0.72556 0.54939 0.84126 0.86311 0.90488 0.06594 -0.00924 0.12024 1.17434 0.81386 0.75160 0.39696 0.80708 0.89348 0.90719 0.14330 -0.15305 -0.24767 1.17422 0.81427 0.72530 0.69316 0.90704 0.91038 0.90682 0.20375 0.19230 0.20323 1.17421 0.81427 0.72459 0.70108 0.92673 0.88603 0.91286 0.22909 0.15985 0.21391 1.17459 0.81373 0.80386 0.27308 0.81896 0.81562 0.82966 0.08677 0.12965 0.07910 1.17433 0.81396 0.75045 0.54482 0.78793 0.93966 0.90934 0.22889 0.16285 0.06778 1.17435 0.81394 0.75160 0.54746 0.78996 0.92054 0.92238 0.23325 0.09061 0.23338 1.17436 0.81398 0.75093 0.55102 0.79032 0.91641 0.92291 0.23401 0.08818 0.21825 1.17435 0.81393 0.75208 0.54776 0.79044 0.93390 0.90742 0.21005 0.17125 0.02840 1.17438 0.81400 0.75876 0.37332 0.78380 0.90588 0.90414 0.13445 -0.12830 -0.18430 1.17433 0.81408 0.74155 0.67849 0.81199 0.87635 0.93309 0.09113 0.13456 0.18057 1.17437 0.81393 0.76056 0.36834 0.86922 0.91726 0.81613 -0.03288 -0.21389 0.07064 1.17416 0.81425 0.72328 0.73266 0.92973 0.89872 0.92195 0.23374 0.17623 0.23518 1.17426 0.81392 0.74449 0.56541 0.89260 0.91967 0.84985 0.19536 0.11406 0.24010 1.17431 0.81408 0.74687 0.55433 0.87438 0.94051 0.82803 0.10928 0.20467 0.17794 1.17441 0.81392 0.77520 0.30234 0.92141 0.75476 0.87651 -0.04896 -0.02383 0.11901 1.17439 0.81411 0.75689 0.50521 0.88008 0.92503 0.81459 0.14961 -0.02459 0.19412 1.17432 0.81407 0.74998 0.55457 0.87620 0.93235 0.83445 0.18844 0.07530 0.21832 1.17443 0.81398 0.77911 0.29533 0.81974 0.86714 0.86134 0.12589 -0.05862 -0.05224 1.17429 0.81410 0.74938 0.51840 0.81410 0.93673 0.90362 0.24912 0.16864 0.04352 1.17432 0.81405 0.75100 0.54161 0.79664 0.89399 0.95111 0.21390 0.08072 0.18177 1.17439 0.81411 0.75561 0.52086 0.77523 0.89981 0.94253 0.21155 -0.01760 0.14225 1.17439 0.81411 0.75683 0.50477 0.77811 0.92044 0.92210 0.23496 0.14470 -0.05667 1.17436 0.81416 0.75185 0.51908 0.79676 0.90875 0.92512 0.23512 0.09523 0.05691 0.50509 0.25252 0.51163 0.26181 0.51494 0.27924 0.51312 0.24172 0.51485 0.26586 0.51408 0.26596 0.51495 0.27146 0.51516 0.24447 0.51581 0.22571 0.52002 0.23956 0.52033 0.24364 0.51861 0.24035 0.51141 0.24869 0.50361 0.25063 0.51113 0.26030 0.51195 0.24722 0.51428 0.25854 0.50995 0.18250 0.51957 0.24222 0.51858 0.25006 0.51423 0.21991 0.51554 0.20983 0.51452 0.22458 0.51868 0.25083 0.51908 0.25056 0.51965 0.24470 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 O O O 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 -0.271417 -0.194074 -0.295593 -0.353864 -0.049623 0.512906 -0.730464 -0.742623 0.174972 -0.380012 -0.477471 -0.460382 -0.329572 0.463885 -0.436136 0.456309 -0.839901 -0.509704 -0.424401 0.335222 -0.189431 -0.418008 0.373884 -0.371891 -0.399129 -0.218748 -0.193750 -0.277336 0.242392 0.226566 0.205818 0.245156 0.219289 0.219966 0.213590 0.240365 0.258483 0.240422 0.236026 0.241032 0.239895 0.245766 0.228577 0.240832 0.227184 0.307550 0.238208 0.231360 0.265851 0.274623 0.260902 0.230486 0.230361 0.235651 0.00000 -9.97209 -9.96168 -9.92798 -9.92022 -9.91624 -9.91539 -9.91469 -9.91418 -9.91251 -9.91230 -9.91164 -9.91152 -9.91089 -9.91023 -9.90940 -9.90619 -9.90057 -9.89991 -9.89958 -9.89798 -9.89018 -9.87949 -9.87831 -1.00802 -0.98420 -0.93217 -0.79229 -0.78131 -0.77812 -0.74505 -0.71678 -0.69750 -0.69432 -0.68342 -0.66963 -0.66862 -0.65990 -0.63348 -0.61189 -0.59779 -0.58110 -0.56030 -0.54909 -0.54627 -0.52823 -0.52059 -0.51880 -0.49611 -0.48890 -0.46161 -0.45297 -0.45061 -0.44268 -0.43504 -0.42102 -0.41411 -0.41100 -0.40418 -0.40080 -0.40019 -0.39504 -0.38913 -0.38346 -0.38293 -0.37649 -0.36944 -0.36785 -0.36108 -0.35489 -0.35290 -0.34206 -0.33911 -0.33560 -0.33097 -0.33046 -0.32556 -0.32096 -0.31642 -0.31116 -0.30992 -0.30158 -0.29604 -0.29386 -0.29057 -0.28897 -0.28170 -0.27802 -0.26130 -0.23758 -0.23416 -0.23072 -0.22486 -0.22102 -0.20645 -0.19622 -0.05464 -0.05178 -0.04667 -0.04157 -0.03534 -0.02987 -0.02133 0.05159 0.06283 0.08196 0.08368 0.08682 0.08894 0.09467 0.09915 0.10280 0.10442 0.11189 0.11338 0.11779 0.11957 0.12532 0.12926 0.13414 0.13637 0.14076 0.14375 0.14493 0.15013 0.15223 0.15317 0.16052 0.16135 0.16245 0.16736 0.16806 0.17117 0.17995 0.18389 0.18747 0.18973 0.19455 0.20045 0.20352 0.20766 0.20953 0.21200 0.22641 0.22741 0.23016 0.23692 0.24046 0.24553 0.25259 0.25490 0.25873 0.25976 0.26339 0.26737 0.27079 0.27548 0.28385 0.28727 0.29684 0.29746 0.30536 0.31288 0.31685 0.31812 0.32177 0.32346 0.32972 0.33738 0.34119 0.34433 0.34824 0.35234 0.35581 0.35824 0.36238 0.36519 0.36750 0.37470 0.37737 0.38282 0.38320 0.38839 0.39035 0.39754 0.39937 0.40317 0.40357 0.40935 0.41075 0.41574 0.41789 0.42204 0.42795 0.43292 0.43532 0.43803 0.44133 0.45164 0.45633 0.46215 0.46321 0.46946 0.47403 0.48689 0.49407 0.49840 0.50043 0.51039 0.51271 0.51753 0.52665 0.53093 0.54166 0.55592 0.55667 0.56800 0.58334 0.59161 0.60771 0.61304 0.61852 0.62438 0.63323 0.64184 0.64280 0.64930 0.65086 0.66314 0.67623 0.67983 0.70335 0.70688 0.71534 0.73113 0.73520 0.75662 0.76456 0.77362 0.78282 0.81943 0.82908 0.85205 0.87258 0.87914 0.88930 0.89641 0.89872 0.90188 0.91196 0.92145 0.92322 0.93203 0.93952 0.95086 0.96506 0.97154 0.98655 0.99222 1.00242 1.01230 1.01942 1.03129 1.03841 1.05404 1.06509 1.07523 1.08243 1.08856 1.09085 1.10944 1.11802 1.13211 1.13657 1.13842 1.14975 1.15462 1.16534 1.17329 1.18369 1.19047 1.20388 1.22883 1.24284 1.25591 1.26335 1.29513 1.32143 1.33029 1.33564 1.35700 1.38307 1.42730 1.46435 1.48672 1.49595 1.53703 1.70199 1.78233 1.81215 22.27809 22.31303 22.32630 22.46833 22.51569 22.52374 22.54199 22.54528 22.55236 22.56752 22.59406 22.61010 22.62419 22.63295 22.64945 22.65531 22.66671 22.66869 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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 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 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 1.13242 0.85924 0.95184 0.90460 1.01991 1.21600 1.17497 0.19479 0.42848 0.39133 1.13253 0.85914 0.97496 0.85878 1.24312 1.06753 1.06742 0.41184 0.32463 0.30276 1.13226 0.85941 0.93874 0.90973 1.25976 1.00109 1.18941 0.42805 0.20280 0.39340 1.17428 0.81389 0.72048 0.68990 0.90351 0.85883 0.88304 0.12333 0.04401 0.12443 1.17435 0.81415 0.72468 0.56082 0.85492 0.85819 0.89070 0.09703 -0.00436 0.09614 1.17439 0.81388 0.75069 0.42359 0.84968 0.87606 0.85506 -0.03256 -0.12315 -0.07201 1.17425 0.81429 0.72375 0.70386 0.90606 0.90332 0.89578 0.20519 0.18825 0.19682 1.17425 0.81429 0.72322 0.70881 0.91761 0.88230 0.90586 0.22330 0.16365 0.21094 1.17468 0.81378 0.80450 0.29758 0.79608 0.79986 0.82419 0.05725 0.10923 0.10163 1.17437 0.81398 0.75031 0.55624 0.84192 0.92360 0.85188 0.19196 0.15847 0.11568 1.17439 0.81394 0.75197 0.56404 0.84663 0.90223 0.86371 0.20207 0.07892 0.23960 1.17439 0.81402 0.75043 0.56003 0.84370 0.90109 0.86603 0.20743 0.06187 0.23088 1.17439 0.81398 0.75090 0.56334 0.84781 0.91584 0.84802 0.15621 0.18878 0.10903 1.17443 0.81403 0.75748 0.40297 0.83503 0.88915 0.84368 -0.00967 -0.10847 -0.02554 1.17437 0.81408 0.74211 0.68829 0.86203 0.88996 0.85205 0.09173 0.15771 0.14890 1.17439 0.81399 0.75733 0.39611 0.89591 0.91308 0.77836 -0.15143 -0.28247 0.19919 1.17420 0.81432 0.72357 0.72919 0.92886 0.88929 0.91201 0.24141 0.17727 0.21929 1.17430 0.81392 0.74491 0.58504 0.92322 0.92123 0.79510 0.18446 0.13261 0.23524 1.17436 0.81408 0.74767 0.57004 0.90148 0.93448 0.78508 0.08210 0.20309 0.24976 1.17446 0.81397 0.77381 0.31822 0.95725 0.74268 0.83010 -0.11577 -0.04125 0.20410 1.17442 0.81414 0.75626 0.51794 0.92560 0.91772 0.76080 0.08893 -0.00485 0.23844 1.17436 0.81409 0.75050 0.56110 0.91884 0.92017 0.78663 0.17008 0.06433 0.24024 1.17448 0.81403 0.77706 0.31481 0.79909 0.87118 0.85405 0.14477 -0.08913 -0.02082 1.17434 0.81413 0.75038 0.52313 0.80927 0.93806 0.88394 0.23612 0.17275 0.04923 1.17435 0.81410 0.75023 0.55553 0.80029 0.89241 0.93300 0.21841 0.06945 0.18024 1.17443 0.81414 0.75571 0.52759 0.77660 0.90068 0.92285 0.22046 -0.02106 0.14758 1.17443 0.81417 0.75670 0.52013 0.77630 0.92424 0.90056 0.21504 0.14394 -0.02445 1.17440 0.81420 0.75251 0.53296 0.79509 0.90740 0.90695 0.24017 0.07596 0.06501 0.51160 0.25212 0.51594 0.25865 0.51023 0.28820 0.51049 0.24846 0.51099 0.27560 0.51070 0.27316 0.51015 0.28607 0.51162 0.24909 0.51442 0.23858 0.51557 0.24801 0.51642 0.25495 0.51472 0.24565 0.51337 0.25587 0.50531 0.23879 0.50708 0.25915 0.50946 0.26366 0.51057 0.26502 0.50893 0.19754 0.51542 0.24756 0.51556 0.25380 0.51131 0.22836 0.51227 0.22051 0.51155 0.23156 0.51563 0.25402 0.51570 0.25461 0.51546 0.25170 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 O O O 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 -0.273579 -0.242732 -0.314654 -0.335703 -0.066632 0.484361 -0.711570 -0.724232 0.221219 -0.378408 -0.437503 -0.409876 -0.368290 0.426916 -0.421228 0.505547 -0.809404 -0.510044 -0.462128 0.342444 -0.189399 -0.400348 0.360469 -0.351351 -0.388021 -0.218986 -0.201051 -0.264643 0.236283 0.225413 0.201572 0.241043 0.213415 0.216139 0.203772 0.239296 0.247005 0.236425 0.228623 0.239627 0.230755 0.255895 0.233767 0.226878 0.224418 0.293522 0.237020 0.230642 0.260336 0.267222 0.256886 0.230348 0.229688 0.232836 0.00000 1.46624681e-01 3.48359532e-01 4.45086245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3727 0.8854 1.1313 1.4842 -164.1213 -152.3296 -161.8305 -11.9831 -1.8583 -2.7611 -4.6942 7.0975 -2.4033 -11.9831 -1.8583 -2.7611 73.0282 50.2759 16.3165 54.5334 -30.3382 -25.8217 10.7136 17.2156 -11.0061 28.1819 -7610.7809 -5522.9780 -1982.7027 -442.5054 544.9444 -466.0676 69.2256 700.6932 75.1386 -2305.3071 -1619.7324 -1291.2790 -32.6430 124.5116 -91.4113 0 -1192.3627296 9.431E-9 4.086E-6 -3.4899916,5.2768112,-1.7868196,-8.9091216,-1.3816005,-2.052798 C01 [X(C25H26O3)] 0.1466247 0.3483595 0.4450862 @ -0.000000044 -0.000003372 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-0.000004412 0.000001508 -0.000002015 0.000000378 0.000000042 -0.000000132 0.000002716 -0.000001670 0.000000226 0.000000509 0.000000583 0.000000034 0.000002144 0.000002842 -0.000000621 0.000002126 0.000000939 -0.000001245 -0.000000527 -0.000001716 -0.000000410 -0.000000799 -0.000001496 -0.000002894 -0.000000847 -0.000001473 -0.000001555 0.000002187 0.000001858 0.000000169 -0.000002267 0.000000273 0.000000381 0.000002174 0.000002838 0.000002672 0.000001317 -0.000000162 -0.000004938 -0.000000706 -0.000002469 -0.000000750 0.000001376 -0.000003907 -0.000001210 0.000002928 0.000006424 0.000000478 -0.000000214 0.000003168 0.000001909 0.000010156 0.000005607 0.000000270 0.000001001 0.000001080 -0.000003134 -0.000000800 -0.000005134 -0.000002347 -0.000002336 -0.000003365 -0.000000206 -0.000004974 -0.000002999 0.000000068 -0.000003031 -0.000001185 0.000000826 -0.000000636 0.000001238 0.000002432 -0.000003147 0.000000745 0.000003075 -0.000001280 0.000002631 0.000004351 -0.000001834 0.000002817 348.26569999999975 AuxInfo=1/0/N:7,8,17,28,26,27,21,19,24,25,22,12,13,10,11,18,15,5,14,16,6,23,20,4,9,2,1,3/E:(1,2)(5,6)(9,10)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,25.3,26.1/rA:54OO1OCCC3CCC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s6;s6;s10;s11;s12s13;s1;s15;s14;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s17;s17;s17;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000183479 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C25H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.26569999999975 0 1 AuxInfo=1/0/N:7,8,17,28,26,27,21,19,24,25,22,12,13,10,11,18,15,5,14,16,6,23,20,4,9,2,1,3/E:(1,2)(5,6)(9,10)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,25.3,26.1/rA:54OO1OCCC3CCC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s6;s6;s10;s11;s12s13;s1;s15;s14;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s17;s17;s17;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17796.inp" -scrdir="/scratch/" chk=000183479-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 000183479 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 16 16 16 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 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000051 0.079106 0.023554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.483091e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2522.2102547877 332 776 332 100 100 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 54 54 54 1.00e+00 60 F C25H26O3 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 0 348.26569999999975 AuxInfo=1/0/N:7,8,17,28,26,27,21,19,24,25,22,12,13,10,11,18,15,5,14,16,6,23,20,4,9,2,1,3/E:(1,2)(5,6)(9,10)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,25.3,26.1/rA:54OO1OCCC3CCC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s2s4;s6;s6;s10;s11;s12s13;s1;s15;s14;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s17;s17;s17;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1916317 0.1415915 0.0991255 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= 24310 NPrTT= 123922 LenC2= 20715 LenP2D= 62508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.84D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 324 324 324 324 324 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1191.86276864654 -1191.89820821249 -0.035439565944 -1192.15573289596 -0.257524683473 -1191.26289750526 0.892835390698 -1192.28551907954 -1.022621574276 -1192.35448811149 -0.068969031954 -1192.36180818899 -0.007320077500 -1192.36262737126 -0.000819182270 -1192.36270502806 -0.000077656804 -1192.36278060068 -0.000075572620 -1192.36279347864 -0.000012877960 -1192.36278448197 0.000008996677 -1192.36279527393 -0.000010791960 -1192.36279573980 -0.000000465879 -1192.36279574578 -0.000000005972 -1192.36279574600 -0.000000000222 -1192.36279574607 -0.000000000074 -1192.36279574608 -0.000000000006 -1192.36279575 18 1.186245029378e+03 -7.819693561089e+03 2.918875481177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 402653184 MDV= 402426515 LenX= 402426515 LenY= 402315850 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652308 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= 730000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 6.14D+02 1.19D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 1.40D+02 2.47D+00. 162 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 4.84D-01 4.73D-02. 162 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 1.96D-04 8.43D-04. 104 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 2.66D-08 1.75D-05. 5 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 2.99D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 2.23D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 760 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.319 5.376 338.005 -9.716 -1.959 212.318 463.545 36.467 610.623 -0.856 -1.844 421.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18084.500S 2017-10-15T18:14:48.000+02:00 -18.80775 -18.80353 -18.76195 -10.02730 -9.97240 -9.97209 -9.96169 -9.92799 -9.92023 -9.91625 -9.91538 -9.91468 -9.91419 -9.91252 -9.91230 -9.91165 -9.91153 -9.91091 -9.91022 -9.90939 -9.90620 -9.90058 -9.89992 -9.89958 -9.89798 -9.89018 -9.87950 -9.87830 -1.00802 -0.98420 -0.93216 -0.79230 -0.78132 -0.77812 -0.74506 -0.71678 -0.69750 -0.69432 -0.68342 -0.66963 -0.66862 -0.65990 -0.63349 -0.61189 -0.59779 -0.58110 -0.56030 -0.54909 -0.54627 -0.52823 -0.52059 -0.51880 -0.49611 -0.48890 -0.46161 -0.45297 -0.45061 -0.44268 -0.43504 -0.42102 -0.41411 -0.41100 -0.40418 -0.40080 -0.40019 -0.39504 -0.38913 -0.38347 -0.38293 -0.37649 -0.36944 -0.36785 -0.36108 -0.35489 -0.35290 -0.34206 -0.33910 -0.33560 -0.33097 -0.33046 -0.32556 -0.32096 -0.31643 -0.31115 -0.30992 -0.30158 -0.29604 -0.29386 -0.29057 -0.28897 -0.28170 -0.27803 -0.26130 -0.23757 -0.23416 -0.23072 -0.22486 -0.22102 -0.20645 -0.19622 -0.05464 -0.05178 -0.04668 -0.04157 -0.03535 -0.02987 -0.02133 0.05160 0.06283 0.08196 0.08368 0.08681 0.08892 0.09466 0.09914 0.10280 0.10442 0.11188 0.11339 0.11779 0.11956 0.12532 0.12927 0.13414 0.13636 0.14077 0.14376 0.14492 0.15013 0.15224 0.15317 0.16053 0.16134 0.16244 0.16735 0.16806 0.17118 0.17993 0.18389 0.18747 0.18973 0.19456 0.20045 0.20351 0.20767 0.20953 0.21201 0.22638 0.22736 0.23016 0.23691 0.24045 0.24551 0.25258 0.25491 0.25873 0.25976 0.26339 0.26738 0.27079 0.27548 0.28387 0.28727 0.29680 0.29745 0.30539 0.31287 0.31685 0.31811 0.32177 0.32347 0.32972 0.33738 0.34120 0.34433 0.34824 0.35234 0.35583 0.35826 0.36236 0.36518 0.36752 0.37466 0.37735 0.38281 0.38319 0.38836 0.39035 0.39755 0.39935 0.40313 0.40354 0.40935 0.41067 0.41574 0.41791 0.42202 0.42794 0.43292 0.43533 0.43804 0.44133 0.45164 0.45632 0.46214 0.46320 0.46947 0.47403 0.48690 0.49405 0.49840 0.50044 0.51039 0.51270 0.51751 0.52666 0.53093 0.54166 0.55593 0.55669 0.56798 0.58333 0.59159 0.60770 0.61303 0.61853 0.62437 0.63321 0.64182 0.64279 0.64928 0.65085 0.66312 0.67622 0.67983 0.70334 0.70687 0.71534 0.73112 0.73519 0.75664 0.76453 0.77363 0.78285 0.81938 0.82905 0.85205 0.87257 0.87914 0.88929 0.89642 0.89872 0.90189 0.91196 0.92145 0.92321 0.93202 0.93950 0.95086 0.96505 0.97153 0.98654 0.99222 1.00241 1.01228 1.01940 1.03129 1.03840 1.05405 1.06508 1.07523 1.08242 1.08856 1.09085 1.10946 1.11801 1.13211 1.13655 1.13841 1.14973 1.15463 1.16534 1.17329 1.18370 1.19046 1.20387 1.22883 1.24284 1.25589 1.26335 1.29512 1.32142 1.33031 1.33563 1.35700 1.38306 1.42730 1.46434 1.48672 1.49593 1.53704 1.70199 1.78233 1.81215 22.27809 22.31303 22.32630 22.46834 22.51570 22.52373 22.54198 22.54528 22.55237 22.56751 22.59405 22.61009 22.62420 22.63295 22.64945 22.65531 22.66670 22.66869 22.68239 22.70100 22.70593 22.73150 22.76197 22.77802 22.81136 41.50814 41.57186 41.57754 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 O O O 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 -0.273633 -0.242833 -0.314653 -0.335884 -0.066498 0.484119 -0.711568 -0.724249 0.221547 -0.378392 -0.437286 -0.409857 -0.368485 0.426884 -0.421251 0.505460 -0.809360 -0.510034 -0.462145 0.342454 -0.189437 -0.400316 0.360584 -0.351409 -0.388290 -0.218952 -0.200999 -0.264592 0.236309 0.225393 0.201565 0.241047 0.213392 0.216152 0.203779 0.239295 0.247077 0.236387 0.228640 0.239711 0.230753 0.255902 0.233769 0.226881 0.224420 0.293546 0.237024 0.230656 0.260319 0.267265 0.256980 0.230331 0.229671 0.232809 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 O O O 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 -0.273633 -0.242833 -0.314653 -0.099575 0.158896 0.484119 -0.055564 -0.065023 0.221547 -0.131315 -0.200899 -0.181217 -0.128774 0.426884 0.065404 0.505460 -0.124289 -0.216488 -0.225121 0.342454 0.041219 -0.139996 0.360584 -0.084144 -0.131311 0.011379 0.028672 -0.031783 0.00000 1.39057164e-01 3.15718098e-01 4.71045741e-01 2.70318937e+02 5.37626101e+00 3.38004670e+02 -9.71618734e+00 -1.95929655e+00 2.12317961e+02 -2.6438 -0.0006 -0.0004 0.0005 1.7638 9.1318 12.7438 19.7737 23.1811 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5915 18.9393 23.1173 27.8030 35.8301 39.8043 45.4882 50.7024 56.5083 71.1598 74.5080 112.6889 133.6677 149.5536 186.3276 201.2939 203.2726 212.4528 221.3420 227.6777 242.4183 249.8718 284.9203 300.3578 315.9057 328.6933 347.4472 364.9956 404.9597 405.5039 409.1633 410.5405 438.1451 481.1402 482.4446 506.8234 521.1782 540.3726 562.4540 566.8328 608.7805 626.5804 636.1604 663.3941 687.9814 689.6090 698.4524 721.5406 741.4085 761.3090 777.5868 795.6214 813.8546 822.1969 828.1793 834.8912 852.5135 863.0655 875.6704 887.5087 901.9294 914.4200 920.8507 928.7317 951.3284 956.3233 960.5420 968.5510 976.1176 976.6298 981.5008 985.5870 986.6597 987.3957 988.0183 1006.6749 1014.4556 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