Gaussian 09 GINC-KIMIK2035 CBGUSER 000216343 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.25889999999976 0 1 AuxInfo=1/0/N:11,26,24,25,16,17,6,8,22,23,14,5,15,20,10,9,19,7,21,12,4,13,18,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.3,19.3,20.3,22.3,23.3,26.1/rA:54O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6s7;s4;s9;s2;s10;s3s12;s12;s13;s14;s15s16;s1s3;s18;s19;s20;s21;s21;s22;s23;s24s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s3;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16949.inp" -scrdir="/scratch/" chk=000216343.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216343 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 18 4 7 11 13 18 46 5 9 27 6 28 29 8 30 31 8 32 33 34 35 10 36 37 12 38 39 40 41 42 13 14 15 16 43 17 44 17 45 47 19 20 48 21 49 22 23 24 50 25 51 26 52 26 53 54 1.2209 1.5049 1.4961 1.494 1.4301 1.4063 1.0386 1.5477 1.5453 1.1226 1.5326 1.1068 1.1054 1.5333 1.1062 1.1076 1.5374 1.1156 1.1096 1.1057 1.1059 1.5387 1.1059 1.1095 1.505 1.112 1.1084 1.1002 1.1017 1.1015 1.4223 1.3986 1.4055 1.3982 1.0894 1.3954 1.0964 1.3963 1.0868 1.0893 1.4913 1.3395 1.0915 1.4717 1.1008 1.4045 1.4061 1.3975 1.0887 1.3963 1.0897 1.3981 1.0888 1.3993 1.0893 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 13 13 18 2 2 2 5 5 9 4 4 4 6 6 28 5 5 5 8 8 30 2 2 2 8 8 32 6 6 6 7 7 34 4 4 4 10 10 36 9 9 9 12 12 38 2 2 2 40 40 41 10 10 13 3 3 12 12 12 16 13 13 17 14 14 17 15 15 16 1 1 3 18 18 20 19 19 21 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 11 11 18 46 46 5 9 27 9 27 27 6 28 29 28 29 29 8 30 31 30 31 31 8 32 33 32 33 33 7 34 35 34 35 35 10 36 37 36 37 37 12 38 39 38 39 39 40 41 42 41 42 42 13 14 14 12 15 15 16 43 43 17 44 44 17 45 45 16 47 47 3 19 19 20 48 48 21 49 49 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 112.0072 111.2953 111.5256 126.3761 115.6073 118.0165 113.277 108.8461 107.3151 111.3709 107.5897 108.2414 112.4715 109.0898 109.8454 109.5414 110.0203 105.6395 110.9742 109.9386 109.9062 110.0784 109.8641 105.9582 114.6673 106.6467 108.8793 109.6133 110.3459 106.3017 110.4721 110.2173 110.0591 109.8314 110.2195 105.9475 112.1687 109.8305 110.0641 109.4463 110.2318 104.8428 111.66 110.5578 109.7453 109.8868 110.3732 104.3782 114.6705 109.1007 109.3975 108.2901 107.9793 107.1379 121.8062 119.4321 118.7617 118.4193 121.6753 119.9049 121.1454 119.4758 119.3786 120.0444 120.0791 119.8761 119.6945 120.0188 120.2865 120.4439 119.4321 120.124 123.1422 123.5032 113.3545 120.0725 117.2784 122.643 123.8842 120.4692 115.6439 121.1933 119.222 119.5824 120.0698 119.9278 119.9987 120.0502 119.9831 119.9654 120.1843 119.8659 119.9498 120.1946 119.8543 119.9508 119.9156 120.079 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 4 4 4 11 11 11 4 4 4 7 7 7 18 18 46 46 13 13 46 46 2 2 2 9 9 9 27 27 27 2 2 2 5 5 5 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 9 9 38 38 39 39 10 10 14 14 10 10 13 13 3 3 12 12 12 12 43 43 13 13 44 44 14 14 45 45 1 1 3 3 18 18 48 48 19 19 49 49 20 20 23 23 20 20 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 4 4 4 4 4 4 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 18 18 18 18 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 9 27 5 9 27 8 32 33 8 32 33 40 41 42 40 41 42 12 15 12 15 1 19 1 19 6 28 29 6 28 29 6 28 29 10 36 37 10 36 37 10 36 37 8 30 31 8 30 31 8 30 31 7 34 35 7 34 35 7 34 35 6 34 35 6 34 35 6 34 35 12 38 39 12 38 39 12 38 39 13 14 13 14 13 14 3 15 3 15 16 43 16 43 17 44 17 44 17 45 17 45 16 47 16 47 15 47 15 47 20 48 20 48 21 49 21 49 22 23 22 23 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 54 -49.3682 75.1035 -167.969 76.244 -159.2843 -42.3568 51.7625 -69.7613 175.9156 -73.7233 164.7528 50.4297 -61.3043 60.3326 177.2393 64.5751 -173.788 -56.8813 173.5401 -6.727 -6.6004 173.1325 1.334 -178.7277 -178.5225 1.4158 51.1694 -70.5787 174.0685 -71.9203 166.3315 50.9788 169.6114 47.8632 -67.4895 77.4375 -160.6179 -45.6808 -156.9742 -35.0296 79.9076 -38.8976 83.047 -162.0159 -53.1617 -175.1788 68.5633 68.3294 -53.6877 -169.9456 -175.9625 62.0204 -54.2375 53.6929 175.2526 -68.249 175.6284 -62.8119 53.6865 -68.0567 53.503 170.0014 -54.1567 -175.9443 67.6907 65.7314 -56.0563 -172.4213 -177.5279 60.6844 -55.6806 -143.6215 -20.9487 93.6586 94.215 -143.1122 -28.5049 -20.5978 102.0751 -143.3177 82.4672 -97.6247 -40.5883 139.3199 -155.1722 24.736 -1.2081 179.054 178.8831 -0.8547 -179.3572 0.5289 0.5538 -179.5601 -179.1633 1.0795 0.5658 -179.1915 0.0432 179.8933 -179.8431 0.007 0.0402 -179.9846 179.7979 -0.2268 -0.3479 179.677 179.8024 -0.1727 1.4554 -177.6712 -178.4826 2.3907 -179.6225 -0.2463 -0.5443 178.8319 -41.2841 139.2723 139.3124 -40.1313 -179.6119 -0.3123 -0.1703 179.1293 -179.9513 -0.3699 0.596 -179.8226 -0.2812 179.6581 -179.5803 0.359 -0.572 179.5965 179.8465 0.015 0.3083 -179.8382 -179.6309 0.2225 0.1192 -179.7343 179.9505 0.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 324 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= 22578 NPrTT= 114156 LenC2= 19100 LenP2D= 58245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.55D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00413 0.00456 0.00473 0.00555 0.00661 0.00883 0.00926 0.01322 0.01370 0.01496 0.01601 0.01721 0.01748 0.01893 0.01932 0.02024 0.02049 0.02061 0.02074 0.02088 0.02096 0.02101 0.02105 0.02112 0.02114 0.02121 0.02125 0.02128 0.02138 0.02142 0.02194 0.02362 0.02875 0.03196 0.03819 0.03888 0.04107 0.04333 0.04530 0.04699 0.04803 0.04934 0.05208 0.05345 0.05493 0.05689 0.05839 0.06162 0.06750 0.06898 0.07238 0.07859 0.07876 0.08139 0.08178 0.08280 0.09462 0.09542 0.09867 0.10326 0.12006 0.12735 0.13463 0.14741 0.14994 0.15642 0.15794 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16011 0.16015 0.16021 0.16071 0.16220 0.17027 0.18862 0.19688 0.20714 0.21726 0.21927 0.21981 0.22007 0.22089 0.22316 0.22733 0.23466 0.23657 0.24680 0.24948 0.25267 0.26791 0.26904 0.27547 0.28144 0.28380 0.28417 0.29077 0.31100 0.31394 0.31534 0.31941 0.32191 0.32411 0.32590 0.32728 0.32775 0.32819 0.32858 0.32934 0.33001 0.33043 0.33046 0.33067 0.33102 0.33207 0.33490 0.33595 0.33632 0.33822 0.33957 0.34522 0.34842 0.34869 0.34891 0.34902 0.34942 0.34961 0.34975 0.35157 0.35622 0.35654 0.39122 0.40369 0.41319 0.41471 0.41664 0.42264 0.43308 0.44217 0.45086 0.45334 0.45691 0.45820 0.46054 0.46233 0.51536 0.56100 0.60016 0.79863 1.32299 RFO step: Lambda=-4.87444998D-08. 1 2 0.00095959 0.00000061 0.00000033 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 A96 A97 A98 A99 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 2.40907 2.85781 2.83890 2.81010 2.69199 2.64961 1.96437 2.94347 2.92561 2.09684 2.92312 2.09620 2.09218 2.92267 2.09072 2.09535 2.92699 2.09200 2.08879 2.09187 2.09519 2.95465 2.09112 2.08895 2.87085 2.09463 2.08882 2.10393 2.08780 2.08833 2.71150 2.67077 2.69038 2.66945 2.07371 2.66476 2.06162 2.66888 2.06996 2.07091 2.81871 2.58335 2.07244 2.77814 2.07931 2.69528 2.69291 2.66105 2.07097 2.66535 2.07262 2.67773 2.07099 2.67217 2.07030 2.07032 1.95920 1.95199 1.96454 2.22331 2.04859 2.01121 1.96688 1.90889 1.84833 1.98134 1.88006 1.87075 1.96120 1.90716 1.90244 1.89701 1.93303 1.86012 1.91709 1.92197 1.92068 1.93082 1.91027 1.86236 1.99959 1.88608 1.87923 1.89832 1.93594 1.85902 1.92071 1.93420 1.91480 1.90268 1.92599 1.86478 1.95074 1.91222 1.92161 1.91342 1.91438 1.84871 1.97826 1.89127 1.90377 1.92668 1.90679 1.85273 1.99479 1.90849 1.91223 1.88309 1.87232 1.89005 2.11516 2.09660 2.07116 2.06463 2.13006 2.08835 2.12599 2.06681 2.09038 2.09724 2.07163 2.11426 2.07676 2.10026 2.10615 2.10687 2.07818 2.09813 2.17050 2.13325 1.97930 2.09801 2.05159 2.13330 2.22969 2.01575 2.03774 2.15381 2.06957 2.05980 2.10974 2.08974 2.08350 2.11474 2.07588 2.09257 2.10049 2.09162 2.09105 2.09536 2.09232 2.09549 2.08617 2.09770 2.09930 -0.86363 1.35766 -2.91485 1.36396 -2.69793 -0.68726 0.90505 -1.21397 3.06749 -1.31585 2.84831 0.84659 -1.04488 1.06781 3.13676 1.17984 -2.99065 -0.92170 2.98884 -0.13455 -0.16640 2.99339 0.11634 -3.00736 -3.01185 0.14763 0.91533 -1.19182 3.06490 -1.26700 2.90904 0.88257 2.94772 0.84057 -1.18590 1.27165 -2.88705 -0.86057 -2.79842 -0.67393 1.35255 -0.72460 1.39989 -2.85682 -0.96386 -3.09451 1.14038 1.14913 -0.98153 -3.02982 -3.09618 1.05636 -0.99194 0.96477 3.07059 -1.15755 3.09015 -1.08722 0.96783 -1.14575 0.96007 3.01512 -0.96018 -3.08486 1.15545 1.15212 -0.97257 -3.01543 -3.09207 1.06643 -0.97644 -2.47771 -0.33277 1.67696 1.68168 -2.45657 -0.44684 -0.34134 1.80359 -2.46987 1.38838 -1.72832 -0.73688 2.42960 -2.76797 0.39851 0.04582 -3.11352 -3.12030 0.00354 3.11323 -0.03332 -0.00409 3.13254 3.12223 -0.00811 -0.00092 -3.13127 0.00194 3.13870 -3.13463 0.00214 -0.00129 -3.13959 3.12878 -0.00953 0.00081 3.13908 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-0.00002 0.00000 0.00004 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00023 0.00033 0.00034 0.00021 0.00031 0.00032 -0.00013 -0.00011 -0.00004 -0.00010 -0.00008 -0.00001 0.00078 0.00080 0.00080 0.00082 0.00084 0.00084 -0.00030 -0.00042 -0.00069 -0.00081 -0.00025 -0.00005 0.00014 0.00033 -0.00015 -0.00017 -0.00012 -0.00036 -0.00039 -0.00033 -0.00020 -0.00023 -0.00017 0.00041 0.00036 0.00033 0.00052 0.00047 0.00044 0.00035 0.00030 0.00027 -0.00005 -0.00012 -0.00005 -0.00001 -0.00007 -0.00001 -0.00009 -0.00015 -0.00009 0.00010 0.00015 0.00012 0.00010 0.00015 0.00013 0.00009 0.00014 0.00012 -0.00001 -0.00005 -0.00002 -0.00005 -0.00009 -0.00006 -0.00006 -0.00010 -0.00006 0.00043 0.00052 0.00042 0.00044 0.00052 0.00043 0.00053 0.00062 0.00052 -0.00004 -0.00015 -0.00004 -0.00015 -0.00004 -0.00014 -0.00034 -0.00022 -0.00024 -0.00012 0.00012 0.00008 0.00002 -0.00002 0.00028 0.00017 0.00015 0.00004 0.00005 -0.00004 0.00009 0.00000 -0.00009 -0.00013 0.00003 -0.00002 -0.00001 0.00003 0.00007 0.00012 0.00068 0.00046 0.00049 0.00027 -0.00003 0.00025 0.00021 0.00049 0.00155 0.00137 0.00127 0.00109 -0.00011 0.00013 0.00008 0.00031 0.00002 0.00011 -0.00015 -0.00007 0.00003 0.00011 -0.00020 -0.00012 0.00011 0.00011 0.00003 0.00002 -0.00007 0.00014 -0.00016 0.00006 0.00000 -0.00021 0.00001 -0.00021 2.40902 2.85788 2.83887 2.81012 2.69207 2.64960 1.96437 2.94348 2.92569 2.09684 2.92309 2.09621 2.09219 2.92266 2.09072 2.09537 2.92700 2.09199 2.08878 2.09187 2.09520 2.95464 2.09113 2.08894 2.87088 2.09462 2.08882 2.10390 2.08782 2.08833 2.71151 2.67080 2.69039 2.66946 2.07371 2.66477 2.06162 2.66890 2.06997 2.07091 2.81873 2.58336 2.07246 2.77821 2.07930 2.69531 2.69292 2.66104 2.07097 2.66538 2.07263 2.67776 2.07099 2.67217 2.07030 2.07032 1.95929 1.95194 1.96450 2.22330 2.04851 2.01130 1.96687 1.90906 1.84833 1.98132 1.87997 1.87068 1.96124 1.90719 1.90245 1.89700 1.93303 1.86006 1.91709 1.92194 1.92068 1.93088 1.91027 1.86232 1.99961 1.88604 1.87922 1.89832 1.93601 1.85898 1.92068 1.93423 1.91482 1.90272 1.92598 1.86474 1.95082 1.91222 1.92165 1.91335 1.91437 1.84867 1.97822 1.89123 1.90379 1.92679 1.90682 1.85266 1.99478 1.90848 1.91219 1.88311 1.87233 1.89007 2.11527 2.09654 2.07112 2.06465 2.13002 2.08838 2.12600 2.06683 2.09035 2.09725 2.07160 2.11428 2.07679 2.10026 2.10613 2.10683 2.07824 2.09811 2.17050 2.13331 1.97923 2.09813 2.05156 2.13322 2.22975 2.01584 2.03759 2.15388 2.06951 2.05978 2.10974 2.08978 2.08345 2.11475 2.07586 2.09256 2.10050 2.09164 2.09101 2.09536 2.09233 2.09550 2.08616 2.09768 2.09932 -0.86341 1.35800 -2.91451 1.36416 -2.69762 -0.68695 0.90492 -1.21408 3.06745 -1.31595 2.84823 0.84658 -1.04411 1.06860 3.13755 1.18067 -2.98981 -0.92086 2.98855 -0.13497 -0.16709 2.99258 0.11609 -3.00742 -3.01172 0.14796 0.91518 -1.19199 3.06478 -1.26737 2.90865 0.88223 2.94752 0.84035 -1.18607 1.27206 -2.88669 -0.86024 -2.79790 -0.67346 1.35299 -0.72425 1.40019 -2.85655 -0.96391 -3.09462 1.14033 1.14912 -0.98160 -3.02983 -3.09627 1.05621 -0.99203 0.96487 3.07074 -1.15742 3.09025 -1.08706 0.96796 -1.14566 0.96021 3.01524 -0.96019 -3.08491 1.15544 1.15207 -0.97266 -3.01549 -3.09212 1.06633 -0.97650 -2.47727 -0.33225 1.67738 1.68212 -2.45604 -0.44641 -0.34081 1.80421 -2.46934 1.38834 -1.72847 -0.73692 2.42946 -2.76801 0.39837 0.04549 -3.11374 -3.12054 0.00342 3.11335 -0.03324 -0.00407 3.13251 3.12251 -0.00794 -0.00077 -3.13122 0.00198 3.13866 -3.13454 0.00214 -0.00137 -3.13972 3.12880 -0.00955 0.00080 3.13911 -3.13586 0.00245 0.06771 -3.04909 -3.09153 0.07485 -3.11105 0.03415 0.00457 -3.13342 0.12262 -3.02376 -3.02261 0.11419 -3.13457 0.02933 0.01179 -3.10750 3.13320 -0.00411 -0.01292 3.13295 -0.00277 -3.13598 3.11660 -0.01661 0.00497 -3.13919 -3.14094 -0.00192 -0.00550 -3.13969 3.12772 -0.00648 0.00440 3.13859 -3.13462 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.005407 0.000960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.327250e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 18 4 7 11 13 18 46 5 9 27 6 28 29 8 30 31 8 32 33 34 35 10 36 37 12 38 39 40 41 42 13 14 15 16 43 17 44 17 45 47 19 20 48 21 49 22 23 24 50 25 51 26 52 26 53 54 1.2748 1.5123 1.5023 1.487 1.4245 1.4021 1.0395 1.5576 1.5482 1.1096 1.5468 1.1093 1.1071 1.5466 1.1064 1.1088 1.5489 1.107 1.1053 1.107 1.1087 1.5635 1.1066 1.1054 1.5192 1.1084 1.1054 1.1134 1.1048 1.1051 1.4349 1.4133 1.4237 1.4126 1.0974 1.4101 1.091 1.4123 1.0954 1.0959 1.4916 1.3671 1.0967 1.4701 1.1003 1.4263 1.425 1.4082 1.0959 1.4104 1.0968 1.417 1.0959 1.4141 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 13 13 18 2 2 2 5 5 9 4 4 4 6 6 28 5 5 5 8 8 30 2 2 2 8 8 32 6 6 6 7 7 34 4 4 4 10 10 36 9 9 9 12 12 38 2 2 2 40 40 41 10 10 13 3 3 12 12 12 16 13 13 17 14 14 17 15 15 16 1 1 3 18 18 20 19 19 21 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 11 11 18 46 46 5 9 27 9 27 27 6 28 29 28 29 29 8 30 31 30 31 31 8 32 33 32 33 33 7 34 35 34 35 35 10 36 37 36 37 37 12 38 39 38 39 39 40 41 42 41 42 42 13 14 14 12 15 15 16 43 43 17 44 44 17 45 45 16 47 47 3 19 19 20 48 48 21 49 49 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 112.254 111.8409 112.5596 127.3864 117.3753 115.2341 112.6937 109.3711 105.9013 113.5224 107.7195 107.1858 112.3686 109.2725 109.0019 108.6908 110.7543 106.5769 109.841 110.1207 110.0468 110.6276 109.4503 106.7054 114.568 108.0644 107.6722 108.766 110.9209 106.5139 110.0488 110.8216 109.7098 109.0156 110.3512 106.844 111.769 109.5624 110.1001 109.6312 109.6856 105.9232 113.346 108.3618 109.0781 110.3909 109.2511 106.1539 114.2933 109.3485 109.5624 107.8928 107.2759 108.2919 121.1899 120.1261 118.669 118.2948 122.0436 119.6534 121.81 118.4194 119.77 120.1629 118.6955 121.1384 118.9898 120.3359 120.6737 120.7145 119.0711 120.2141 124.3605 122.2259 113.4054 120.2073 117.5474 122.2291 127.7519 115.494 116.7539 123.4042 118.5774 118.0179 120.879 119.7333 119.3757 121.1655 118.9389 119.8952 120.3491 119.841 119.8083 120.0556 119.8814 120.0629 119.5285 120.1891 120.2811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 11 4 4 4 11 11 11 4 4 4 7 7 7 18 18 46 46 13 13 46 46 2 2 2 9 9 9 27 27 27 2 2 2 5 5 5 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 9 9 38 38 39 39 10 10 14 14 10 10 13 13 3 3 12 12 12 12 43 43 13 13 44 44 14 14 45 45 1 1 3 3 18 18 48 48 19 19 49 49 20 20 23 23 20 20 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 4 4 4 4 4 4 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 18 18 18 18 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 9 27 5 9 27 8 32 33 8 32 33 40 41 42 40 41 42 12 15 12 15 1 19 1 19 6 28 29 6 28 29 6 28 29 10 36 37 10 36 37 10 36 37 8 30 31 8 30 31 8 30 31 7 34 35 7 34 35 7 34 35 6 34 35 6 34 35 6 34 35 12 38 39 12 38 39 12 38 39 13 14 13 14 13 14 3 15 3 15 16 43 16 43 17 44 17 44 17 45 17 45 16 47 16 47 15 47 15 47 20 48 20 48 21 49 21 49 22 23 22 23 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 -49.4825 77.7884 -167.0087 78.1489 -154.5801 -39.3773 51.8557 -69.5555 175.7543 -75.3926 163.1962 48.506 -59.8675 61.181 179.7229 67.6 -171.3515 -52.8096 171.2482 -7.7091 -9.5341 171.5086 6.6655 -172.3093 -172.5665 8.4587 52.4444 -68.2862 175.6056 -72.5939 166.6755 50.5673 168.8919 48.1613 -67.9469 72.8603 -165.4157 -49.3069 -160.3374 -38.6134 77.4954 -41.5164 80.2076 -163.6836 -55.225 -177.3022 65.339 65.84 -56.2372 -173.596 -177.3979 60.5248 -56.8339 55.2774 175.932 -66.3225 177.0525 -62.2929 55.4526 -65.6466 55.008 172.7535 -55.0142 -176.7497 66.2027 66.0116 -55.7239 -172.7716 -177.1625 61.102 -55.9456 -141.9622 -19.0665 96.0826 96.3535 -140.7508 -25.6018 -19.5576 103.3381 -141.5129 79.5483 -99.0257 -42.22 139.2061 -158.593 22.833 2.6255 -178.3915 -178.7802 0.2027 178.3751 -1.9092 -0.2345 179.4812 178.8907 -0.4648 -0.0527 -179.4083 0.111 179.8345 -179.601 0.1226 -0.0738 -179.8853 179.2657 -0.5458 0.0466 179.8559 -179.6761 0.1332 3.8407 -174.7263 -177.1597 4.2733 -178.2484 1.942 0.2497 -179.5599 6.9366 -173.3273 -173.2559 6.4802 -179.5914 1.6731 0.6711 -178.0643 179.518 -0.2416 -0.7316 179.5088 -0.1603 -179.6848 178.5796 -0.9449 0.2787 -179.8684 -179.964 -0.1111 -0.3106 -179.899 179.214 -0.3744 0.2519 179.84 -179.6007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.25889999999976 AuxInfo=1/0/N:11,26,24,25,16,17,6,8,22,23,14,5,15,20,10,9,19,7,21,12,4,13,18,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.3,19.3,20.3,22.3,23.3,26.1/rA:54O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6s7;s4;s9;s2;s10;s3s12;s12;s13;s14;s15s16;s1s3;s18;s19;s20;s21;s21;s22;s23;s24s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s3;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2585037 0.1254396 0.0905287 -9.93437 -9.92536 -9.92006 -9.91751 -9.91015 -9.90884 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.3441 5.9512 -0.8324 6.0190 -138.2074 -153.2173 -157.8705 1.9151 2.8884 0.3506 11.5577 -3.4522 -8.1054 1.9151 2.8884 0.3506 -88.8584 -32.0997 9.6218 -17.9726 -18.4184 -37.8385 -8.4495 -16.5427 12.1645 -14.2896 -9337.8294 -4975.4353 -829.4507 381.2333 -145.0925 365.1226 -112.8335 -420.4444 -50.8474 -2369.3173 -1932.0125 -990.7949 -31.4052 -61.5459 201.5655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:11,26,24,25,16,17,6,8,22,23,14,5,15,20,10,9,19,7,21,12,4,13,18,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.3,19.3,20.3,22.3,23.3,26.1/rA:54O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6s7;s4;s9;s2;s10;s3s12;s12;s13;s14;s15s16;s1s3;s18;s19;s20;s21;s21;s22;s23;s24s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s3;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2573624 0.1208172 0.0892567 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= 305 305 305 305 305 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 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= 22578 NPrTT= 114156 LenC2= 19006 LenP2D= 57928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.95D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 305 305 305 305 305 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1076.02085777254 -1076.06714820324 -0.046290430697 -1076.33906078291 -0.271912579675 -1075.45581460440 0.883246178508 -1076.42760835321 -0.971793748801 -1076.50573702116 -0.078128667954 -1076.50932667330 -0.003589652137 -1076.50966824696 -0.000341573660 -1076.50978874750 -0.000120500546 -1076.50979598344 -0.000007235939 -1076.51028955190 -0.000493568456 -1076.51030265094 -0.000013099043 -1076.51029898937 0.000003661574 -1076.51030318110 -0.000004191728 -1076.51030333205 -0.000000150951 -1076.51030333512 -0.000000003077 -1076.51030333544 -0.000000000314 -1076.51030333551 -0.000000000075 -1076.51030333557 -0.000000000056 -1076.51030334 19 1.071736190509e+03 -7.029025652982e+03 2.617507197851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. 1.35395479e-01 2.34139208e+00 -3.27505539e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.017232708 -0.064648893 0.024772721 -0.005476181 0.006205029 -0.006911008 0.007917405 0.003496915 -0.003386904 0.007744471 -0.000793265 -0.002119261 0.000521053 0.006752703 -0.005281123 0.004058069 0.003916533 0.006714266 0.000222005 -0.011003946 0.004505084 -0.003540614 0.002150445 0.003511950 0.000307366 0.005934441 0.003613735 -0.002496074 -0.001775686 -0.009423610 0.000375863 -0.010223758 -0.002128538 0.001347485 0.001131723 -0.007234190 -0.013103077 0.009274903 -0.002062568 0.004694171 -0.000028912 -0.000397186 -0.011823777 -0.011636496 0.007634134 0.010809099 -0.004720082 0.001983141 0.001321171 -0.007371679 0.003227546 0.017590850 0.059764312 -0.022292748 0.024369458 0.000629142 0.001122348 -0.024338149 -0.003515630 0.001969735 0.009880312 -0.009472105 0.003006126 0.003597510 0.006535253 -0.000229851 -0.003844673 -0.005947429 0.000729125 0.002392518 0.010166888 0.002117769 -0.008547463 -0.004805062 -0.004785385 -0.009273667 0.006204226 -0.002552089 -0.002727962 -0.002985541 0.007564495 -0.001802729 0.001859076 0.000483268 0.001175137 -0.001287744 -0.001251791 0.000450938 0.000490213 0.000196815 -0.000319935 -0.001393480 0.000295625 -0.003788620 0.004687914 0.000343697 0.002409406 -0.000247757 -0.002081441 -0.000738659 -0.001532321 0.000800002 -0.000411961 0.001610031 -0.001599137 0.000663973 0.000721294 -0.000589821 0.000273302 0.000473200 -0.003347645 -0.000185968 0.002183492 0.002783917 -0.000047984 -0.001079364 0.002558136 0.000659133 0.006923107 0.001692365 0.001298609 0.000279409 -0.001693117 -0.002560827 -0.000510905 0.000981431 0.003424894 0.003006950 -0.002617670 0.003231621 0.003628069 -0.002246177 0.005505354 -0.002870937 0.000639227 -0.005345964 -0.000959249 0.002720086 -0.000129848 -0.003960272 0.001766269 -0.000919654 0.003425850 -0.002159985 0.005549706 -0.001419954 -0.002791239 0.003907445 0.001061398 0.003172286 0.000679203 -0.004276099 -0.000463983 -0.000101655 0.004745879 0.001329908 -0.003676150 -0.001604960 -0.001922171 -0.003943229 0.002813131 -0.000666569 0.064648893 0.009172119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.52477739562 -1076.52480437802 -0.000026982398 -1076.52480429672 0.000000081302 -1076.52480444826 -0.000000151541 -1076.52480448456 -0.000000036303 -1076.52480449060 -0.000000006037 -1076.52480449080 -0.000000000203 -1076.52480449090 -0.000000000100 -1076.52480449093 -0.000000000025 -1076.52480449 9 1.070833382641e+03 -6.994764992823e+03 2.600894762767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.721670 -14.023957 -14.008680 -9.992853 -9.940270 -9.935729 -9.925460 -9.924762 -9.923977 -9.915401 -9.915010 -9.914581 -9.913530 -9.913512 -9.912496 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0.132329 0.134900 0.140558 0.141875 0.143235 0.146091 0.154372 0.156667 0.160063 0.164517 0.170806 0.175792 0.181727 0.186419 0.189516 0.192912 0.199235 0.200080 0.206841 0.210874 0.213487 0.215046 0.216025 0.218177 0.226929 0.229369 0.237709 0.244082 0.246648 0.255153 0.257466 0.260945 0.262826 0.268175 0.272704 0.275247 0.284850 0.288427 0.295304 0.297889 0.300166 0.301709 0.310985 0.315454 0.321943 0.323023 0.331050 0.331853 0.339199 0.344300 0.345558 0.346844 0.355017 0.360324 0.363869 0.367078 0.369518 0.372451 0.378345 0.380946 0.383816 0.389340 0.393692 0.395025 0.396228 0.398361 0.403667 0.408272 0.413804 0.418350 0.420567 0.422450 0.427966 0.430177 0.432753 0.439837 0.443343 0.451224 0.457289 0.461525 0.472170 0.478983 0.484648 0.493567 0.498133 0.502794 0.506935 0.516888 0.523479 0.530424 0.548756 0.551588 0.559533 0.563830 0.578731 0.584839 0.603019 0.605913 0.613647 0.625163 0.629252 0.633096 0.640628 0.653934 0.666112 0.684115 0.696321 0.703267 0.731607 0.733611 0.739435 0.761851 0.776628 0.783869 0.797674 0.809250 0.824937 0.849924 0.873786 0.891877 0.894598 0.903813 0.910073 0.916753 0.920612 0.932763 0.949192 0.953770 0.963631 0.974897 0.980709 0.984294 0.999285 1.016187 1.022025 1.029681 1.041101 1.043176 1.058535 1.066954 1.078229 1.091985 1.099774 1.109926 1.117392 1.128247 1.134323 1.142830 1.144364 1.153084 1.164443 1.171458 1.196397 1.200048 1.220871 1.227211 1.260354 1.271994 1.284687 1.299865 1.318407 1.344599 1.358319 1.375235 1.402813 1.404173 1.444239 1.450124 1.480583 1.488586 1.510563 1.542816 1.630500 1.747610 22.291603 22.352027 22.461496 22.469449 22.516043 22.546487 22.551940 22.566691 22.574578 22.599058 22.602399 22.631213 22.652763 22.660655 22.669182 22.679541 22.686297 22.689738 22.695708 22.718487 22.767017 22.783115 22.798445 31.521674 31.566320 41.580269 29.117453 22.044084 22.050175 15.957418 15.955843 15.959182 15.957155 15.954903 15.958106 15.955463 15.955980 15.954626 15.955521 15.954019 15.954808 15.952923 15.954680 15.956441 15.957512 15.958333 15.956866 15.957692 15.954708 15.955321 15.956076 15.953837 2.436579 1.730660 2.020602 1.491886 1.552832 1.433834 1.579892 1.392305 1.498195 1.600926 1.634007 1.656959 1.510903 1.521004 1.614864 1.493071 1.415611 1.492918 1.423252 1.386435 1.383179 1.520344 1.476828 1.263274 1.167154 1.186831 1.077809 1.314630 1.107024 1.222652 1.081134 1.327869 1.325744 1.200111 1.291163 1.252388 1.192117 1.137865 1.183979 1.298247 1.310642 1.273250 1.287056 1.536071 1.281591 1.273930 0.985171 1.284816 1.683723 1.252661 1.183034 1.415270 1.324046 1.203473 1.395665 1.228851 1.344146 1.377615 1.387698 1.267184 1.137693 1.513654 1.132916 1.225904 1.393919 2.310816 1.688387 1.621306 1.508575 1.372577 1.576517 1.421600 1.617785 1.696249 1.273415 1.331656 1.175920 1.189248 1.072996 1.067728 1.270359 1.320242 1.563205 1.337969 1.587689 1.203085 1.248290 1.231051 1.190063 1.294709 1.195768 1.200481 1.319495 1.232491 1.261702 1.188271 1.326431 1.384867 1.399631 1.362270 1.245720 1.275840 1.714966 1.437405 1.479631 1.318304 1.417216 1.316845 1.374886 1.392313 1.305995 1.378816 1.395446 1.404671 1.390267 1.298580 1.355954 1.323392 1.139636 1.444779 1.303507 1.355031 1.319138 1.346226 1.365769 1.328138 1.692941 1.483452 1.380585 1.352272 1.478004 1.462624 1.797820 1.562320 1.477573 1.376898 1.463710 1.997428 1.692472 2.154974 1.638196 1.964780 1.901381 1.690337 1.480385 1.815494 1.762397 1.662292 1.861537 1.604829 1.959141 1.750958 1.949919 1.910687 2.086092 1.738876 1.963987 1.768097 1.926459 2.182398 1.690136 1.851746 1.988617 1.976037 2.299175 2.314300 2.146382 2.193665 2.052521 2.021724 1.823445 2.011151 2.107875 2.137405 1.843289 1.909127 1.923302 1.894051 2.143281 2.139712 2.060017 2.068612 1.809295 2.046391 1.978115 2.528474 2.030631 2.291778 2.205743 2.070011 2.121552 3.053002 3.078471 1.963330 2.258894 2.204769 2.394795 2.559449 2.562713 2.377493 2.347410 2.344868 2.223217 2.268233 2.396754 2.624249 2.473482 2.696371 2.747430 2.867814 2.892663 2.844412 2.797811 2.893149 2.884241 2.915205 2.868265 2.823854 2.889331 2.885460 2.923860 2.868087 3.050816 2.798453 2.948526 2.883517 3.007339 2.956453 2.837490 2.781772 2.807625 2.816502 2.834675 2.676513 2.667180 2.751164 2.734503 2.703240 2.755329 2.728513 2.684900 2.686352 2.739739 2.774219 2.787620 2.880409 2.728849 2.740605 2.830605 2.816078 2.915616 2.857059 2.912994 2.807234 2.923039 2.942341 3.341897 2.954676 2.914065 3.065680 3.109550 3.525714 3.917231 5.054067 57.409908 57.409754 57.406428 57.412865 57.406670 57.405108 57.412746 57.399929 57.409849 57.397850 57.405689 57.405515 57.403309 57.392542 57.367872 57.383795 57.396643 57.396429 57.393290 57.394278 57.390700 57.388458 57.383434 80.071862 80.068439 105.844270 1.070833382641D+03 PT16422.500S 2017-11-22T17:27:25.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13240 0.85929 0.96740 0.83681 1.31344 1.07050 1.03981 0.43690 0.22478 0.35819 1.15948 0.83081 0.83229 0.77573 0.90011 1.15843 0.92593 0.06858 0.39370 0.08613 1.15916 0.83104 0.81947 0.79035 0.96356 1.02227 1.12471 0.11776 0.24190 0.45136 1.17440 0.81402 0.72893 0.58711 0.77832 0.87661 0.91742 -0.02605 0.04617 0.13912 1.17427 0.81420 0.72145 0.63034 0.91300 0.88611 0.87060 0.22280 0.15383 0.08405 1.17427 0.81427 0.72241 0.62164 0.87007 0.92263 0.87537 0.08293 0.21466 0.10575 1.17433 0.81416 0.72848 0.64582 0.92805 0.90812 0.79183 0.22420 0.12898 0.08018 1.17426 0.81424 0.72245 0.61450 0.87587 0.88521 0.90997 0.10121 0.11793 0.18693 1.17429 0.81410 0.72394 0.64175 0.90362 0.87032 0.88983 0.22192 0.08059 0.15581 1.17422 0.81411 0.71831 0.70349 0.93464 0.87020 0.88466 0.26876 0.07726 0.15899 1.17427 0.81426 0.73328 0.69520 0.89111 0.90095 0.89073 0.18352 0.18186 0.18160 1.17432 0.81388 0.75158 0.36798 0.91741 0.88491 0.80861 -0.15909 -0.05485 0.13311 1.17435 0.81388 0.75975 0.36293 0.83737 0.90720 0.84000 -0.04980 -0.04468 0.14713 1.17435 0.81402 0.75202 0.53606 0.92798 0.90210 0.80395 0.14655 0.12828 0.23749 1.17432 0.81399 0.75085 0.55346 0.96597 0.88627 0.78874 0.09007 0.11120 0.21864 1.17436 0.81413 0.75278 0.51132 0.93626 0.89609 0.79738 0.12171 0.05976 0.19933 1.17437 0.81407 0.75292 0.53877 0.92068 0.91130 0.79258 -0.03596 0.16268 0.22303 1.17446 0.81403 0.79055 0.21515 0.87971 0.87339 0.76912 0.11726 0.04876 0.14228 1.17436 0.81390 0.75626 0.53170 0.92628 0.90343 0.80263 0.04224 0.15147 0.25505 1.17440 0.81391 0.75697 0.55982 0.93508 0.92320 0.75121 0.01380 0.12891 0.20426 1.17435 0.81390 0.75933 0.40391 0.90678 0.91582 0.79261 -0.11890 -0.18893 0.13219 1.17436 0.81396 0.75393 0.53389 0.91753 0.91084 0.79827 0.18633 0.06976 0.23602 1.17437 0.81402 0.75320 0.54416 0.89597 0.94104 0.78930 0.06665 0.21037 0.21192 1.17439 0.81411 0.75562 0.50818 0.90043 0.93726 0.78398 -0.01025 0.16994 0.20271 1.17439 0.81412 0.75622 0.51174 0.91609 0.91838 0.78622 0.14070 -0.01534 0.22580 1.17439 0.81414 0.75620 0.51808 0.91447 0.92134 0.78423 0.11943 0.04083 0.19862 0.51439 0.27202 0.51644 0.27361 0.51443 0.27180 0.51557 0.27050 0.51522 0.27053 0.51344 0.25990 0.51604 0.27365 0.51326 0.27499 0.51557 0.27721 0.51510 0.26182 0.51394 0.24291 0.51213 0.27265 0.51416 0.25520 0.51720 0.27058 0.51422 0.25336 0.51564 0.25350 0.52089 0.24415 0.50287 0.18890 0.52081 0.25299 0.47654 0.15286 0.51939 0.25182 0.51670 0.23349 0.50747 0.22858 0.52010 0.24368 0.51824 0.23285 0.51956 0.24969 0.51901 0.24839 0.51909 0.24688 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 N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.239508 -0.131192 -0.521573 -0.036061 -0.470649 -0.403999 -0.424158 -0.402574 -0.476178 -0.604643 -0.646801 0.362137 0.251880 -0.422791 -0.353506 -0.263104 -0.254446 0.175281 -0.357308 -0.261561 0.408949 -0.394895 -0.400986 -0.236364 -0.228319 -0.241727 0.213592 0.209952 0.213772 0.213928 0.214249 0.226656 0.210311 0.211754 0.207217 0.223081 0.243151 0.215221 0.230644 0.212221 0.232419 0.230860 0.234967 0.308232 0.226200 0.370597 0.228797 0.249807 0.263951 0.236222 0.248909 0.230752 0.232600 0.234033 0.00000 -9.93573 -9.92546 -9.92476 -9.92398 -9.91540 -9.91501 -9.91458 -9.91353 -9.91351 -9.91250 -9.90724 -9.90666 -9.90062 -9.89992 -9.89923 -9.89867 -9.89840 -9.89482 -9.89223 -9.89190 -9.88429 -0.93306 -0.85113 -0.84420 -0.78662 -0.76338 -0.72829 -0.72598 -0.71806 -0.68822 -0.68324 -0.67951 -0.65642 -0.65453 -0.62809 -0.59223 -0.57849 -0.56634 -0.55986 -0.55132 -0.55045 -0.52696 -0.51095 -0.49389 -0.48618 -0.47221 -0.46472 -0.45038 -0.44180 -0.42716 -0.42026 -0.41388 -0.41109 -0.40799 -0.40463 -0.39473 -0.38342 -0.38099 -0.37854 -0.37647 -0.37357 -0.37012 -0.36323 -0.36059 -0.35156 -0.34930 -0.34436 -0.33930 -0.33078 -0.32632 -0.32162 -0.31533 -0.31234 -0.30897 -0.30692 -0.30206 -0.29794 -0.28991 -0.28585 -0.28052 -0.27569 -0.27201 -0.25398 -0.23456 -0.21049 -0.20658 -0.19305 -0.18311 -0.18069 -0.09100 -0.04512 -0.02946 -0.02420 -0.00182 0.04447 0.04676 0.06248 0.07531 0.07775 0.08342 0.08981 0.09594 0.10205 0.10303 0.10484 0.11193 0.11445 0.11918 0.12308 0.12669 0.12898 0.13233 0.13490 0.14056 0.14187 0.14323 0.14609 0.15437 0.15667 0.16006 0.16452 0.17081 0.17579 0.18173 0.18642 0.18952 0.19291 0.19924 0.20008 0.20684 0.21087 0.21349 0.21505 0.21603 0.21818 0.22693 0.22937 0.23771 0.24408 0.24665 0.25515 0.25747 0.26095 0.26283 0.26818 0.27270 0.27525 0.28485 0.28843 0.29530 0.29789 0.30017 0.30171 0.31099 0.31545 0.32194 0.32302 0.33105 0.33185 0.33920 0.34430 0.34556 0.34684 0.35502 0.36032 0.36387 0.36708 0.36952 0.37245 0.37834 0.38095 0.38382 0.38934 0.39369 0.39502 0.39623 0.39836 0.40367 0.40827 0.41380 0.41835 0.42057 0.42245 0.42797 0.43018 0.43275 0.43984 0.44334 0.45122 0.45729 0.46153 0.47217 0.47898 0.48465 0.49357 0.49813 0.50279 0.50694 0.51689 0.52348 0.53042 0.54876 0.55159 0.55953 0.56383 0.57873 0.58484 0.60302 0.60591 0.61365 0.62516 0.62925 0.63310 0.64063 0.65393 0.66611 0.68411 0.69632 0.70327 0.73161 0.73361 0.73944 0.76185 0.77663 0.78387 0.79767 0.80925 0.82494 0.84992 0.87379 0.89188 0.89460 0.90381 0.91007 0.91675 0.92061 0.93276 0.94919 0.95377 0.96363 0.97490 0.98071 0.98429 0.99929 1.01619 1.02203 1.02968 1.04110 1.04318 1.05853 1.06695 1.07823 1.09199 1.09977 1.10993 1.11739 1.12825 1.13432 1.14283 1.14436 1.15308 1.16444 1.17146 1.19640 1.20005 1.22087 1.22721 1.26035 1.27199 1.28469 1.29986 1.31841 1.34460 1.35832 1.37524 1.40281 1.40417 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0.92637 0.89475 0.78961 0.11707 0.05987 0.20682 1.17441 0.81410 0.75309 0.54842 0.90898 0.91279 0.78419 -0.03273 0.15625 0.22428 1.17452 0.81404 0.78772 0.24218 0.86819 0.85931 0.76433 0.12511 0.04562 0.15026 1.17436 0.81388 0.75061 0.56377 0.92310 0.89061 0.80466 0.05286 0.15013 0.24677 1.17442 0.81391 0.75787 0.56626 0.92682 0.90268 0.76630 -0.00432 0.14742 0.21294 1.17438 0.81393 0.75859 0.42004 0.91477 0.87225 0.81139 -0.15217 -0.14121 0.05857 1.17438 0.81398 0.75226 0.55650 0.93277 0.86915 0.80832 0.14901 0.11820 0.19743 1.17441 0.81402 0.75448 0.55666 0.91341 0.88886 0.80203 0.05006 0.20109 0.22915 1.17441 0.81411 0.75475 0.52774 0.91017 0.88732 0.80721 -0.03800 0.18456 0.21696 1.17441 0.81413 0.75468 0.53333 0.93465 0.87096 0.79996 0.12668 0.05042 0.17946 1.17443 0.81415 0.75682 0.53142 0.92723 0.87439 0.79630 0.09846 0.09483 0.17148 0.51966 0.26737 0.51486 0.28078 0.51343 0.27666 0.51520 0.27087 0.51431 0.27599 0.51643 0.25587 0.51618 0.25623 0.51270 0.27648 0.51429 0.28098 0.51431 0.26469 0.51486 0.24439 0.51301 0.27335 0.51519 0.25966 0.51218 0.27744 0.51318 0.25600 0.51535 0.26551 0.51727 0.25501 0.50460 0.18395 0.51643 0.26041 0.47449 0.14828 0.51617 0.25909 0.51644 0.25422 0.50812 0.22649 0.51842 0.26505 0.51518 0.24670 0.51608 0.25751 0.51580 0.25430 0.51558 0.25314 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 N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.279307 -0.147748 -0.501983 -0.032524 -0.459250 -0.400229 -0.423013 -0.399501 -0.474260 -0.589541 -0.639026 0.353179 0.253000 -0.410760 -0.357834 -0.260837 -0.243781 0.168716 -0.370743 -0.264294 0.469451 -0.372005 -0.384169 -0.239232 -0.238679 -0.239510 0.212969 0.204362 0.209916 0.213929 0.209699 0.227703 0.227589 0.210824 0.204726 0.221002 0.240745 0.213646 0.225154 0.210384 0.230821 0.219143 0.227720 0.311449 0.223160 0.377234 0.224739 0.229335 0.265392 0.216527 0.238120 0.226413 0.229900 0.231277 0.00000 1.03095491e-01 2.45711771e+00 -2.88256654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2620 6.2454 -0.7327 6.2937 -135.2334 -155.2124 -157.5211 0.4703 -0.8467 -4.6586 14.0889 -5.8901 -8.1988 0.4703 -0.8467 -4.6586 -119.0734 -42.2788 20.2741 -2.4234 -16.3087 -0.6274 -10.7126 -6.6190 8.2013 14.8508 -9326.0436 -4890.5285 -964.6092 365.2040 -495.3683 387.7233 -156.6309 -439.9632 -85.0958 -2442.4136 -2029.2645 -992.2870 -169.6703 -52.9877 177.1092 0 -1076.5248045 3.98E-9 1.013E-5 10.4747525,-4.3791149,-6.0956376,0.3496467,-0.6294849,-3.4635273 C01 [X(C23H28N2O1)] 0.1030955 2.4571177 -0.2882567 @ 0.000015185 -0.000002000 -0.000006674 -0.000026947 0.000007029 0.000021245 -0.000047975 0.000024802 -0.000006369 -0.000002478 -0.000008112 -0.000012037 -0.000002518 -0.000008573 0.000001484 -0.000004004 0.000004496 -0.000013602 -0.000002750 0.000001843 -0.000011814 0.000011207 0.000000780 0.000007430 -0.000002079 -0.000008626 -0.000001885 0.000022469 -0.000006434 -0.000022548 0.000000806 0.000006493 0.000001375 -0.000023947 0.000013746 0.000007311 0.000024382 -0.000023656 -0.000016717 0.000013640 0.000001038 0.000008604 -0.000019955 0.000003669 0.000003366 0.000005395 0.000002810 0.000000292 -0.000009806 -0.000018132 0.000013925 0.000009696 -0.000022685 0.000029727 0.000015118 -0.000009392 -0.000004289 0.000008367 -0.000006197 -0.000008916 0.000000738 0.000005292 0.000009670 -0.000007089 0.000004089 0.000001991 0.000002646 -0.000007617 0.000002940 0.000020681 0.000007974 -0.000005913 -0.000015686 0.000001783 0.000000291 -0.000014148 0.000004705 0.000012294 0.000004610 -0.000002706 0.000001900 0.000005483 0.000004767 -0.000005516 0.000003293 0.000001503 -0.000005405 0.000008645 0.000000543 -0.000004143 0.000004346 0.000001765 0.000001853 -0.000008563 0.000007417 -0.000004811 0.000004983 -0.000003329 -0.000001906 -0.000001633 0.000006359 -0.000001429 -0.000002477 0.000004048 -0.000002923 0.000004104 -0.000004248 -0.000003903 0.000006516 -0.000000314 -0.000007099 0.000012056 0.000017219 0.000000908 -0.000003976 -0.000003197 -0.000005678 0.000002836 -0.000003060 -0.000003402 0.000000524 -0.000006548 -0.000007908 -0.000002548 -0.000002058 0.000001238 0.000001198 -0.000004445 -0.000001740 -0.000005191 0.000000826 0.000001746 0.000002130 -0.000007726 0.000000597 0.000013397 -0.000013766 0.000021652 0.000002533 -0.000000730 0.000006895 -0.000000148 0.000012000 0.000000521 -0.000012149 0.000010662 0.000008743 -0.000003729 0.000005170 -0.000007000 -0.000000250 0.000000533 0.000005883 -0.000003548 0.000003306 -0.000002534 -0.000001546 0.000003865 0.000007628 -0.000001844 0.000003018 -0.000005352 320.25889999999976 AuxInfo=1/0/N:11,26,24,25,16,17,6,8,22,23,14,5,15,20,10,9,19,7,21,12,4,13,18,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.3,19.3,20.3,22.3,23.3,26.1/rA:54O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6s7;s4;s9;s2;s10;s3s12;s12;s13;s14;s15s16;s1s3;s18;s19;s20;s21;s21;s22;s23;s24s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s3;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000216343 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.25889999999976 0 1 AuxInfo=1/0/N:11,26,24,25,16,17,6,8,22,23,14,5,15,20,10,9,19,7,21,12,4,13,18,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.3,19.3,20.3,22.3,23.3,26.1/rA:54O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6s7;s4;s9;s2;s10;s3s12;s12;s13;s14;s15s16;s1s3;s18;s19;s20;s21;s21;s22;s23;s24s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s3;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8525.inp" -scrdir="/scratch/" chk=000216343-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 000216343 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000364 0.000077 0.093319 0.023563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.490473e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2246.5120560668 316 736 316 94 94 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 C23H28N2O 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 0 320.25889999999976 AuxInfo=1/0/N:11,26,24,25,16,17,6,8,22,23,14,5,15,20,10,9,19,7,21,12,4,13,18,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.3,19.3,20.3,22.3,23.3,26.1/rA:54O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6s7;s4;s9;s2;s10;s3s12;s12;s13;s14;s15s16;s1s3;s18;s19;s20;s21;s21;s22;s23;s24s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s3;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2573624 0.1208172 0.0892567 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= 22578 NPrTT= 114156 LenC2= 19006 LenP2D= 57928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.95D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 305 305 305 305 305 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1076.05629484421 -1076.20769493597 -0.151400091754 -1076.28518744324 -0.077492507272 -1075.48494773092 0.800239712315 -1076.44764876707 -0.962701036146 -1076.50936827801 -0.061719510943 -1076.52260297761 -0.013234699594 -1076.52427757480 -0.001674597190 -1076.52454627163 -0.000268696829 -1076.52455767933 -0.000011407699 -1076.52479270054 -0.000235021212 -1076.52480424760 -0.000011547058 -1076.52479758609 0.000006661505 -1076.52480541382 -0.000007827732 -1076.52480576677 -0.000000352951 -1076.52480577183 -0.000000005052 -1076.52480577187 -0.000000000048 -1076.52480577192 -0.000000000050 -1076.52480577 18 1.070833434640e+03 -6.994765483269e+03 2.600895186790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 402653184 MDV= 402447451 LenX= 402447451 LenY= 402347154 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= 402652324 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= 720000000 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= 2.09D-14 1.00D-09 XBig12= 1.28D+03 1.86D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.46D+02 2.52D+00. 162 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 7.69D-01 6.33D-02. 162 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 3.13D-04 1.12D-03. 87 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 3.79D-08 1.58D-05. 6 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 4.76D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 3.19D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 743 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.639 -30.780 263.594 -12.295 -38.490 174.261 816.512 -42.105 467.230 -41.624 -123.458 320.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12211.500S 2017-11-22T18:18:38.000+01:00 -18.72167 -14.02394 -14.00871 -9.99284 -9.94025 -9.93572 -9.92546 -9.92476 -9.92399 -9.91540 -9.91501 -9.91458 -9.91353 -9.91350 -9.91249 -9.90722 -9.90665 -9.90062 -9.89992 -9.89923 -9.89867 -9.89841 -9.89481 -9.89224 -9.89190 -9.88429 -0.93306 -0.85113 -0.84419 -0.78662 -0.76338 -0.72829 -0.72597 -0.71806 -0.68822 -0.68324 -0.67950 -0.65642 -0.65453 -0.62809 -0.59222 -0.57849 -0.56635 -0.55986 -0.55131 -0.55045 -0.52696 -0.51095 -0.49389 -0.48619 -0.47221 -0.46471 -0.45038 -0.44180 -0.42716 -0.42026 -0.41388 -0.41109 -0.40799 -0.40463 -0.39473 -0.38342 -0.38099 -0.37854 -0.37647 -0.37356 -0.37012 -0.36323 -0.36059 -0.35156 -0.34930 -0.34436 -0.33930 -0.33078 -0.32632 -0.32162 -0.31533 -0.31234 -0.30897 -0.30692 -0.30206 -0.29794 -0.28991 -0.28585 -0.28052 -0.27568 -0.27200 -0.25397 -0.23455 -0.21048 -0.20657 -0.19305 -0.18311 -0.18069 -0.09098 -0.04513 -0.02945 -0.02420 -0.00181 0.04447 0.04676 0.06247 0.07531 0.07776 0.08342 0.08981 0.09594 0.10205 0.10302 0.10484 0.11193 0.11444 0.11918 0.12309 0.12669 0.12898 0.13233 0.13490 0.14055 0.14188 0.14324 0.14610 0.15438 0.15667 0.16007 0.16452 0.17080 0.17580 0.18174 0.18643 0.18953 0.19292 0.19923 0.20008 0.20685 0.21089 0.21348 0.21504 0.21603 0.21818 0.22693 0.22938 0.23772 0.24408 0.24667 0.25517 0.25747 0.26098 0.26282 0.26821 0.27272 0.27526 0.28486 0.28845 0.29533 0.29787 0.30020 0.30172 0.31100 0.31545 0.32195 0.32302 0.33105 0.33185 0.33919 0.34430 0.34557 0.34686 0.35502 0.36033 0.36385 0.36707 0.36952 0.37245 0.37837 0.38100 0.38382 0.38933 0.39368 0.39501 0.39624 0.39835 0.40368 0.40824 0.41381 0.41835 0.42055 0.42237 0.42795 0.43014 0.43273 0.43983 0.44333 0.45122 0.45727 0.46153 0.47217 0.47899 0.48468 0.49358 0.49815 0.50280 0.50693 0.51689 0.52347 0.53043 0.54879 0.55160 0.55955 0.56383 0.57872 0.58484 0.60300 0.60591 0.61366 0.62517 0.62927 0.63309 0.64061 0.65397 0.66621 0.68412 0.69632 0.70327 0.73160 0.73363 0.73944 0.76187 0.77663 0.78387 0.79769 0.80925 0.82494 0.84993 0.87378 0.89188 0.89460 0.90383 0.91013 0.91675 0.92062 0.93277 0.94920 0.95377 0.96363 0.97493 0.98070 0.98428 0.99929 1.01620 1.02206 1.02969 1.04113 1.04319 1.05854 1.06700 1.07823 1.09198 1.09977 1.10992 1.11739 1.12825 1.13432 1.14283 1.14437 1.15308 1.16447 1.17146 1.19641 1.20004 1.22087 1.22728 1.26037 1.27198 1.28472 1.29985 1.31843 1.34460 1.35829 1.37525 1.40283 1.40419 1.44426 1.45011 1.48059 1.48859 1.51059 1.54278 1.63051 1.74763 22.29161 22.35203 22.46151 22.46945 22.51605 22.54649 22.55194 22.56669 22.57458 22.59906 22.60240 22.63121 22.65276 22.66066 22.66918 22.67954 22.68630 22.68974 22.69571 22.71849 22.76703 22.78313 22.79845 31.52167 31.56632 41.58027 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 N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.279273 -0.147772 -0.501836 -0.032035 -0.459390 -0.400408 -0.423564 -0.399102 -0.474279 -0.589722 -0.639015 0.353576 0.252708 -0.410696 -0.357991 -0.260839 -0.243717 0.168666 -0.370724 -0.264256 0.469411 -0.372046 -0.384189 -0.239246 -0.238734 -0.239468 0.212866 0.204367 0.209899 0.213946 0.209745 0.227838 0.227652 0.210774 0.204650 0.220985 0.240726 0.213647 0.225185 0.210385 0.230837 0.219160 0.227705 0.311469 0.223166 0.377157 0.224731 0.229319 0.265414 0.216573 0.238135 0.226428 0.229933 0.231251 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 O N N C C C C C C C C C C C C C C C C C C C C C C C -0.279273 -0.147772 -0.124679 0.180831 -0.045125 0.023284 0.031925 0.016322 -0.012569 -0.150890 0.021368 0.353576 0.252708 -0.182991 -0.046522 -0.037673 -0.018986 0.168666 -0.141405 0.001158 0.469411 -0.155473 -0.146054 -0.012819 -0.008801 -0.008217 0.00000 -3.11844546e-01 2.41709576e+00 -4.37751376e-01 4.63639428e+02 -3.07803579e+01 2.63593998e+02 -1.22954975e+01 -3.84904746e+01 1.74261321e+02 -9.4102 -1.3977 -0.0006 0.0002 0.0007 7.2702 21.2535 25.3075 31.8527 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 20.6068 24.4710 31.6676 45.4887 55.2158 64.8977 90.5586 101.5672 108.3738 129.4742 152.8752 156.6303 170.8867 183.7277 195.3428 218.8085 236.2665 268.5116 279.4110 286.2532 288.1650 320.1006 332.5467 373.9581 403.6398 413.7548 423.9545 439.7366 447.6488 464.1713 478.6668 495.6278 528.4866 548.0372 556.3692 584.9330 607.4278 616.6867 617.7934 679.2699 693.8257 700.6401 716.9356 751.2017 766.9372 773.0642 784.4549 803.1976 809.4345 819.7522 837.2143 846.3981 851.9296 860.1994 877.8805 890.9863 892.5794 896.7180 924.0835 950.6177 955.4030 972.5800 977.0980 982.9420 988.9061 990.2457 994.1042 997.6817 1006.1954 1008.1730 1025.9947 1029.8998 1036.8224 1049.9976 1063.0988 1082.2707 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