Gaussian 09 GINC-KIMIK2019 CBGUSER 000284043 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 306.2554999999998 0 1 AuxInfo=1/0/N:18,19,20,21,9,10,11,12,25,24,23,22,17,14,6,7,4,5,13,16,15,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(15,16)(17,18)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3/rA:60NNNCCCCC3CCCCC3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s1;s2;s2;s3;s3;s8;s8;s13;s15;s14s16;s9;s10;s11;s12;s15;s16;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22700.inp" -scrdir="/scratch/" chk=000284043.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 000284043 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 14 14 14 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 1 1 1 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 4 5 8 6 9 10 7 11 12 6 26 27 7 28 29 30 31 32 33 13 14 18 34 35 19 36 37 20 38 39 21 40 41 15 42 17 43 16 22 17 23 44 45 46 47 48 49 50 51 52 53 54 55 56 24 57 25 58 25 59 60 1.4869 1.4865 1.4161 1.4952 1.5004 1.5017 1.496 1.5004 1.5022 1.5469 1.1121 1.1161 1.5469 1.114 1.114 1.115 1.1132 1.1099 1.1174 1.3914 1.4432 1.5293 1.114 1.1112 1.5295 1.1132 1.1114 1.5297 1.1141 1.1111 1.5294 1.1129 1.1115 1.4217 1.0879 1.3683 1.0884 1.4206 1.4347 1.43 1.4285 1.0905 1.0986 1.0969 1.0945 1.0991 1.0959 1.0944 1.099 1.0951 1.0946 1.0989 1.0959 1.0945 1.3717 1.0878 1.373 1.0888 1.4259 1.089 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 4 4 5 6 6 9 7 7 11 1 1 1 6 6 26 1 1 1 7 7 28 2 2 2 4 4 30 3 3 3 5 5 32 1 1 13 2 2 2 18 18 34 2 2 2 19 19 36 3 3 3 20 20 38 3 3 3 21 21 40 8 8 15 8 8 17 13 13 16 15 15 17 14 14 16 9 9 9 45 45 46 10 10 10 48 48 49 11 11 11 51 51 52 12 12 12 54 54 55 15 15 24 16 16 25 22 22 25 23 23 24 1 1 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 8 8 9 10 10 11 12 12 6 26 27 26 27 27 7 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 13 14 14 18 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 21 40 41 40 41 41 15 42 42 17 43 43 16 22 22 17 23 23 16 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 24 57 57 25 58 58 25 59 59 24 60 60 114.7319 118.9382 119.2641 111.9647 111.0525 111.5341 111.8328 110.9913 111.4422 113.766 108.3605 108.8023 110.4158 109.5886 105.5695 113.6794 108.701 108.6782 110.44 109.5318 105.4709 107.2584 113.8328 110.425 110.2644 109.3189 105.7077 107.3872 113.7718 110.2496 110.6446 108.921 105.808 121.6546 119.277 118.8867 110.1124 107.8635 112.8216 109.036 110.2174 106.643 109.8929 108.3592 112.8125 108.934 110.1457 106.5638 109.9968 108.0755 112.8615 108.9386 110.2901 106.5301 109.8845 108.388 112.7998 108.9522 110.2024 106.48 120.8781 121.186 117.9255 120.5824 119.2581 120.1451 119.9073 121.3735 118.7181 118.4971 119.5445 121.9579 121.2442 120.338 118.4177 110.8178 112.0913 111.0603 106.9047 107.939 107.8275 110.7876 112.0516 111.1075 106.7748 107.9555 107.9631 110.6851 112.1646 111.0101 106.9357 107.8921 107.9577 110.8293 112.0507 111.0814 106.7956 107.9537 107.9294 120.4596 118.5375 121.0027 120.4983 118.6839 120.8177 120.6646 120.7795 118.5559 120.1147 121.0587 118.8265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 14 14 1 1 13 13 2 2 2 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 3 3 3 40 40 40 41 41 41 8 8 42 42 8 8 43 43 13 13 22 22 13 13 16 16 15 15 23 23 15 15 17 17 15 15 57 57 16 16 58 58 22 22 59 59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 17 17 17 17 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 26 27 6 26 27 7 28 29 7 28 29 13 14 13 14 4 30 31 4 30 31 18 34 35 18 34 35 19 36 37 19 36 37 5 32 33 5 32 33 20 38 39 20 38 39 21 40 41 21 40 41 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 15 42 15 42 17 43 17 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 16 22 16 22 16 44 16 44 17 23 17 23 24 57 24 57 14 44 14 44 25 58 25 58 25 59 25 59 24 60 24 60 23 60 23 60 -79.8112 43.4011 157.7156 70.6087 -166.1789 -51.8645 81.7648 -154.7973 -40.4852 -68.552 54.8859 169.198 13.7701 -171.1851 162.8426 -22.1125 144.2849 -93.4575 25.2491 -90.3117 31.946 150.6526 -71.247 169.8744 52.3522 163.615 44.7363 -72.7858 159.4081 40.4832 -77.256 -74.9479 166.1273 48.388 145.9648 -91.2407 27.4299 -88.8991 33.8954 152.566 -74.1466 167.0323 49.4893 160.9672 42.146 -75.3969 159.6457 40.6866 -76.9601 -74.9989 166.0419 48.3952 -176.6904 58.856 -56.9448 61.2264 -63.2273 -179.0281 -54.6509 -179.1045 65.0946 -176.7495 58.545 -57.3604 60.7661 -63.9395 -179.8449 -54.9724 -179.678 64.4166 175.0288 -3.7749 -0.0348 -178.8385 -175.3181 3.304 -0.1351 178.487 -51.2228 68.1219 -171.1908 66.9359 -173.7194 -53.032 -176.3246 -56.9799 63.7075 -50.3971 68.7362 -170.397 68.1741 -172.6925 -51.8258 -175.2825 -56.1491 64.7176 -50.9916 68.3508 -170.7798 67.2987 -173.359 -52.4895 -176.1139 -56.7715 64.0979 -50.7903 68.397 -170.7984 67.8219 -172.9908 -52.1862 -175.6932 -56.5059 64.2987 0.5056 -179.8847 179.3473 -1.043 -0.1697 179.6942 -178.7795 1.0843 -0.7911 179.476 179.5889 -0.1441 -179.4966 0.7077 0.1176 -179.6781 0.6317 -179.2346 -179.6421 0.4915 0.0478 179.9781 -179.6756 0.2547 0.0066 -179.9223 179.7972 -0.1317 0.0779 179.9637 -179.8509 0.0349 -0.1062 -179.9946 179.8241 -0.0642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 332 360 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 60 60 60 1.00e+00 60 T 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= 120925 LenC2= 20573 LenP2D= 61577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.27D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00209 0.00242 0.00256 0.00335 0.00348 0.00369 0.00377 0.00380 0.00398 0.00422 0.00448 0.00569 0.00709 0.01028 0.01696 0.01709 0.01714 0.01758 0.01832 0.01844 0.01930 0.01941 0.01976 0.01985 0.02067 0.02067 0.02098 0.02138 0.02168 0.02270 0.02329 0.02715 0.03900 0.03921 0.03962 0.04077 0.04193 0.04287 0.04615 0.04802 0.05328 0.05356 0.05384 0.05396 0.05408 0.05417 0.05424 0.05472 0.05489 0.05495 0.05542 0.05567 0.05622 0.05630 0.05668 0.05746 0.09024 0.09089 0.09305 0.09319 0.09374 0.09406 0.09491 0.09573 0.12626 0.12682 0.12860 0.12868 0.12891 0.12895 0.13115 0.13381 0.15079 0.15598 0.15985 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16010 0.16028 0.16076 0.16085 0.16103 0.16183 0.17705 0.18187 0.18573 0.18717 0.20065 0.21834 0.21909 0.21957 0.21986 0.22001 0.22296 0.22641 0.22920 0.23544 0.23978 0.24365 0.24680 0.24905 0.25038 0.27223 0.28070 0.28840 0.29427 0.29447 0.29512 0.29649 0.31018 0.31852 0.31985 0.31987 0.32120 0.32174 0.32194 0.32228 0.32256 0.32285 0.32310 0.32329 0.32363 0.32442 0.32460 0.32479 0.32504 0.32661 0.32758 0.32809 0.33172 0.33524 0.33715 0.33791 0.33800 0.33834 0.33931 0.34140 0.34158 0.34211 0.34278 0.34287 0.34328 0.34375 0.34617 0.34779 0.34882 0.34928 0.34991 0.35096 0.35221 0.35289 0.36058 0.37418 0.38686 0.38758 0.39553 0.40753 0.41477 0.41791 0.42420 0.46647 0.48489 0.49098 0.49732 0.50237 RFO step: Lambda=-7.21734222D-08. 1 2 0.00110619 0.00000063 0.00000031 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.78577 2.78609 2.65674 2.79940 2.81058 2.81170 2.80382 2.81139 2.81421 2.93930 2.08835 2.09038 2.93758 2.09113 2.08684 2.11182 2.08539 2.10985 2.08735 2.67613 2.73731 2.91186 2.08884 2.11571 2.91206 2.09104 2.11650 2.91163 2.08817 2.11575 2.91143 2.09127 2.11630 2.69879 2.06795 2.62910 2.06642 2.73793 2.71757 2.70736 2.70532 2.07333 2.08637 2.08890 2.09007 2.08591 2.08812 2.09045 2.08605 2.08960 2.09026 2.08596 2.08810 2.09014 2.63993 2.07363 2.64219 2.07349 2.70699 2.07142 2.07016 2.05866 2.09844 2.12572 1.98656 1.96950 1.97784 1.97879 1.96376 1.97364 1.99319 1.88577 1.93330 1.90592 1.88469 1.85608 1.99486 1.92227 1.89665 1.91599 1.87787 1.84995 1.93844 1.95665 1.90757 1.90868 1.89238 1.85735 1.93932 1.95747 1.90349 1.91507 1.88905 1.85635 2.13150 2.10333 2.04831 1.96960 1.87904 1.94510 1.89288 1.91527 1.85743 1.97478 1.88064 1.94141 1.89272 1.91568 1.85362 1.96953 1.87972 1.94467 1.89184 1.91644 1.85705 1.97523 1.88023 1.94247 1.89049 1.91740 1.85279 2.12762 2.10670 2.04881 2.11949 2.09345 2.07024 2.09357 2.12624 2.06337 2.05259 2.08858 2.14201 2.12470 2.08377 2.07470 1.92090 1.95251 1.92785 1.88704 1.89868 1.87526 1.92129 1.95318 1.92871 1.88248 1.89920 1.87732 1.92085 1.95359 1.92847 1.88457 1.89846 1.87623 1.92122 1.95477 1.92727 1.88342 1.89897 1.87652 2.11086 2.07485 2.09747 2.10855 2.07427 2.10037 2.10473 2.09357 2.08489 2.09029 2.10249 2.09041 -1.74626 0.37804 2.40458 1.36654 -2.79235 -0.76581 1.65743 -2.45938 -0.43999 -1.45490 0.71148 2.73087 0.06242 -3.08925 -3.10909 0.02241 2.50720 -1.63490 0.42005 -1.49022 0.65087 2.70582 -1.28017 2.91478 0.88410 2.72136 0.63312 -1.39756 2.66514 0.57286 -1.45217 -1.32792 2.86299 0.83796 2.52438 -1.60817 0.44341 -1.49155 0.65908 2.71067 -1.30021 2.89563 0.86523 2.72071 0.63336 -1.39703 2.69492 0.60544 -1.41892 -1.31837 2.87533 0.85097 -3.09336 1.02126 -0.99717 1.07666 -1.09190 -3.11033 -0.93461 -3.10317 1.16158 3.13922 0.96446 -1.05437 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0.00020 0.00007 0.00011 0.00013 0.00099 0.00113 0.00111 0.00093 0.00108 0.00105 0.00094 0.00108 0.00105 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00003 0.00004 0.00006 0.00073 0.00088 0.00086 0.00059 0.00074 0.00072 0.00064 0.00078 0.00076 -0.00003 -0.00007 0.00003 -0.00002 0.00002 0.00002 0.00008 0.00008 -0.00005 0.00001 -0.00001 0.00005 0.00004 0.00002 0.00000 -0.00003 0.00005 0.00005 0.00000 -0.00001 -0.00005 -0.00004 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 2.78581 2.78619 2.65686 2.79937 2.81061 2.81170 2.80386 2.81138 2.81430 2.93929 2.08836 2.09038 2.93759 2.09114 2.08683 2.11185 2.08538 2.10983 2.08736 2.67612 2.73735 2.91188 2.08882 2.11573 2.91206 2.09102 2.11654 2.91161 2.08816 2.11576 2.91138 2.09127 2.11632 2.69877 2.06796 2.62907 2.06641 2.73788 2.71757 2.70735 2.70532 2.07333 2.08639 2.08889 2.09006 2.08592 2.08812 2.09043 2.08606 2.08961 2.09026 2.08597 2.08809 2.09013 2.63992 2.07363 2.64218 2.07348 2.70699 2.07142 2.07016 2.05866 2.09842 2.12576 1.98644 1.96924 1.97777 1.97876 1.96365 1.97370 1.99306 1.88572 1.93327 1.90611 1.88467 1.85612 1.99487 1.92234 1.89651 1.91604 1.87789 1.84995 1.93849 1.95663 1.90757 1.90877 1.89222 1.85738 1.93922 1.95747 1.90351 1.91509 1.88916 1.85632 2.13149 2.10336 2.04829 1.96965 1.87904 1.94513 1.89277 1.91529 1.85741 1.97486 1.88060 1.94141 1.89265 1.91568 1.85366 1.96949 1.87976 1.94468 1.89186 1.91640 1.85707 1.97535 1.88011 1.94246 1.89038 1.91744 1.85287 2.12762 2.10670 2.04880 2.11950 2.09342 2.07026 2.09358 2.12623 2.06337 2.05260 2.08859 2.14199 2.12469 2.08381 2.07467 1.92093 1.95258 1.92780 1.88703 1.89864 1.87526 1.92126 1.95330 1.92861 1.88254 1.89917 1.87729 1.92089 1.95361 1.92844 1.88454 1.89843 1.87626 1.92123 1.95492 1.92717 1.88345 1.89892 1.87648 2.11085 2.07483 2.09749 2.10854 2.07426 2.10039 2.10473 2.09358 2.08488 2.09029 2.10250 2.09040 -1.74712 0.37731 2.40386 1.36666 -2.79209 -0.76555 1.65813 -2.45856 -0.43921 -1.45518 0.71131 2.73066 0.06165 -3.09037 -3.10885 0.02231 2.50725 -1.63471 0.42026 -1.49065 0.65058 2.70555 -1.28162 2.91344 0.88276 2.72048 0.63236 -1.39833 2.66552 0.57332 -1.45172 -1.32803 2.86296 0.83792 2.52363 -1.60898 0.44258 -1.49233 0.65824 2.70980 -1.29938 2.89643 0.86597 2.72166 0.63429 -1.39617 2.69544 0.60610 -1.41828 -1.31793 2.87591 0.85154 -3.09330 1.02124 -0.99718 1.07671 -1.09193 -3.11035 -0.93470 -3.10334 1.16143 3.13921 0.96451 -1.05436 0.96935 -1.20535 3.05897 -1.03627 3.07222 1.05335 3.11825 -0.01205 -0.01323 3.13966 -3.11660 0.02827 0.01505 -3.12326 -1.01619 1.08211 -3.11298 1.06400 -3.12089 -1.03279 3.08630 -1.09859 0.98950 -1.01415 1.07918 -3.11234 1.07114 -3.11871 -1.02704 3.08910 -1.10075 0.99091 -1.01829 1.07752 -3.11521 1.06209 -3.12529 -1.03483 3.08407 -1.10331 0.98715 -1.00569 1.08983 -3.10262 1.07776 -3.10991 -1.01917 3.09446 -1.09321 0.99753 0.00512 -3.13749 3.13578 -0.00683 -0.00870 3.13932 3.12966 -0.00551 0.00180 3.13933 -3.13882 -0.00128 -3.14022 0.00382 0.00038 -3.13877 0.00005 3.13525 -3.13735 -0.00215 0.00134 -3.14105 3.13866 -0.00373 0.00050 -3.14077 3.13961 -0.00166 -0.00046 3.14061 -3.14124 -0.00017 -0.00047 -3.14154 3.14080 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000010 0.004636 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.700584e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 4 5 8 6 9 10 7 11 12 6 26 27 7 28 29 30 31 32 33 13 14 18 34 35 19 36 37 20 38 39 21 40 41 15 42 17 43 16 22 17 23 44 45 46 47 48 49 50 51 52 53 54 55 56 24 57 25 58 25 59 60 1.4742 1.4743 1.4059 1.4814 1.4873 1.4879 1.4837 1.4877 1.4892 1.5554 1.1051 1.1062 1.5545 1.1066 1.1043 1.1175 1.1035 1.1165 1.1046 1.4161 1.4485 1.5409 1.1054 1.1196 1.541 1.1065 1.12 1.5408 1.105 1.1196 1.5407 1.1067 1.1199 1.4281 1.0943 1.3913 1.0935 1.4488 1.4381 1.4327 1.4316 1.0972 1.1041 1.1054 1.106 1.1038 1.105 1.1062 1.1039 1.1058 1.1061 1.1038 1.105 1.1061 1.397 1.0973 1.3982 1.0972 1.4325 1.0961 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 4 4 5 6 6 9 7 7 11 1 1 1 6 6 26 1 1 1 7 7 28 2 2 2 4 4 30 3 3 3 5 5 32 1 1 13 2 2 2 18 18 34 2 2 2 19 19 36 3 3 3 20 20 38 3 3 3 21 21 40 8 8 15 8 8 17 13 13 16 15 15 17 14 14 16 9 9 9 45 45 46 10 10 10 48 48 49 11 11 11 51 51 52 12 12 12 54 54 55 15 15 24 16 16 25 22 22 25 23 23 24 1 1 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 8 8 9 10 10 11 12 12 6 26 27 26 27 27 7 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 13 14 14 18 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 21 40 41 40 41 41 15 42 42 17 43 43 16 22 22 17 23 23 16 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 24 57 57 25 58 58 25 59 59 24 60 60 117.9523 120.2315 121.7949 113.8217 112.8442 113.3221 113.376 112.5152 113.0812 114.2012 108.0464 110.7699 109.201 107.9845 106.3457 114.2972 110.138 108.67 109.7782 107.5942 105.9945 111.0643 112.1078 109.2957 109.3595 108.4255 106.4185 111.1149 112.1549 109.062 109.7254 108.2348 106.3608 122.1259 120.5121 117.3596 112.8496 107.6609 111.4458 108.4543 109.7368 106.4227 113.1467 107.7527 111.2348 108.4449 109.7603 106.2048 112.846 107.7001 111.4211 108.3943 109.8039 106.4011 113.1722 107.7292 111.2954 108.317 109.8592 106.1571 121.9035 120.705 117.3884 121.438 119.9456 118.6161 119.953 121.8248 118.2222 117.6046 119.6668 122.7282 121.7361 119.3911 118.8718 110.0596 111.8707 110.4577 108.1195 108.7864 107.4445 110.0816 111.9087 110.5068 107.8581 108.8161 107.5624 110.0564 111.9325 110.4933 107.9779 108.7739 107.5002 110.0778 112.0001 110.4245 107.912 108.8028 107.5165 120.9435 118.8802 120.1762 120.8109 118.8467 120.3424 120.592 119.9526 119.4555 119.7646 120.464 119.7714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 14 14 1 1 13 13 2 2 2 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 3 3 3 40 40 40 41 41 41 8 8 42 42 8 8 43 43 13 13 22 22 13 13 16 16 15 15 23 23 15 15 17 17 15 15 57 57 16 16 58 58 22 22 59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 17 17 17 17 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 26 27 6 26 27 7 28 29 7 28 29 13 14 13 14 4 30 31 4 30 31 18 34 35 18 34 35 19 36 37 19 36 37 5 32 33 5 32 33 20 38 39 20 38 39 21 40 41 21 40 41 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 15 42 15 42 17 43 17 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 16 22 16 22 16 44 16 44 17 23 17 23 24 57 24 57 14 44 14 44 25 58 25 58 25 59 25 59 24 60 24 60 23 60 23 -100.0532 21.6598 137.7724 78.297 -159.9899 -43.8774 94.9636 -140.9121 -25.2097 -83.3594 40.765 156.4673 3.5766 -177.0013 -178.138 1.2841 143.6519 -93.6728 24.0673 -85.3833 37.292 155.032 -73.3483 167.0046 50.6551 155.9225 36.2754 -80.0741 152.7011 32.8227 -83.2029 -76.0841 164.0374 48.0118 144.6365 -92.1415 25.4058 -85.4593 37.7626 155.3099 -74.4964 165.9072 49.574 155.8854 36.2889 -80.0442 154.4078 34.6894 -81.298 -75.5371 164.7445 48.757 -177.2363 58.5141 -57.1335 61.6882 -62.5613 -178.209 -53.5492 -177.7988 66.5536 179.8643 55.2595 -60.411 55.5479 -69.057 175.2726 -59.3636 176.0315 60.3611 178.6761 -0.6739 -0.7633 179.8866 -178.5814 1.61 0.8676 -178.941 -58.2333 61.9876 -178.3745 60.9551 -178.824 -59.1861 176.828 -62.9511 56.6868 -58.1632 61.7677 -178.3871 61.3183 -178.7508 -58.9056 176.9387 -63.1304 56.7148 -58.3426 61.7379 -178.489 60.8523 -179.0672 -59.2941 176.7023 -63.2172 56.5559 -57.664 62.3922 -177.8161 61.7171 -178.2267 -58.435 177.2627 -62.6811 57.1105 0.2947 -179.761 179.6653 -0.3903 -0.4993 179.8686 179.3118 -0.3204 0.1058 179.8701 -179.8406 -0.0763 -179.9233 0.2181 0.022 -179.8366 0.0 179.6339 -179.7566 -0.1226 0.0798 -179.9666 179.8316 -0.2149 0.0306 -179.9536 179.8874 -0.0968 -0.0271 179.943 -179.9799 -0.0099 -0.0287 -179.999 179.9556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:18,19,20,21,9,10,11,12,25,24,23,22,17,14,6,7,4,5,13,16,15,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(15,16)(17,18)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3/rA:60NNNCCCCC3CCCCC3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s1;s2;s2;s3;s3;s8;s8;s13;s15;s14s16;s9;s10;s11;s12;s15;s16;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1926156 0.1384876 0.0847859 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= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 120925 LenC2= 20214 LenP2D= 60107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.44D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 307 307 307 307 307 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1021.63393375696 -1021.80297979289 -0.169046035926 -1022.09391391044 -0.290934117555 -1022.09982182012 -0.005907909680 -1022.13166882869 -0.031847008568 -1022.13224473413 -0.000575905439 -1022.13231686262 -0.000072128493 -1022.13233313335 -0.000016270722 -1022.13224432290 0.000088810446 -1022.13227462695 -0.000030304049 -1022.13226809626 0.000006530690 -1022.13227551204 -0.000007415778 -1022.13227579397 -0.000000281930 -1022.13227579492 -0.000000000950 -1022.13227579502 -0.000000000108 -1022.13227579502 0.000000000004 -1022.13227580 16 1.017236963954e+03 -6.834834867470e+03 2.564472586847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329710 IEndB= 329710 NGot= 939524096 MDV= 939313747 LenX= 939313747 LenY= 939210906 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. -1.19372228e+00 -6.41198374e-02 -6.69265443e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 7 7 7 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 1 1 1 1 1 1 1 -0.007020034 0.000220376 -0.006051231 -0.009087690 -0.007042214 -0.016952291 0.008846603 -0.004525906 -0.017432117 0.008481865 -0.006590220 0.009121152 0.006807320 0.003103663 0.009564438 0.005388212 0.008886348 0.003075494 -0.011219494 0.002287410 0.004827473 -0.018317104 -0.004551610 0.012336910 -0.001444432 0.006354390 0.009835927 0.007104374 -0.000286925 0.009842071 -0.004004895 -0.004914178 0.009454032 -0.002110553 0.005331123 0.009269668 0.008968793 0.005980849 -0.002493915 -0.012689086 0.004705386 0.003335877 -0.003123164 0.014727580 -0.000056384 0.006069243 -0.014967642 -0.001372758 0.014142443 -0.003893686 -0.004467711 0.003050321 0.001659735 0.000336718 -0.001567393 0.002252482 0.002984364 -0.003971992 0.000032932 0.001083379 -0.000887695 -0.002685299 0.002991338 -0.015301300 0.001713951 0.004491788 -0.011569849 -0.010888198 0.003364418 0.016457188 -0.000934564 -0.004700365 0.013229078 0.009623778 -0.003842362 0.002832896 -0.001570075 -0.003445715 -0.005990803 -0.002429382 -0.005123922 -0.004251874 0.003683438 -0.002858447 0.004527847 -0.001085274 -0.005571418 -0.000705011 0.008444884 0.000819514 -0.004620741 0.001617329 0.004452314 0.001325385 -0.003233488 -0.000791522 -0.000262810 -0.012844768 0.004836568 0.002640538 -0.005166501 0.000306945 -0.002011648 -0.002977392 -0.002677579 0.002655639 0.002372972 -0.002562375 -0.000294748 -0.001563427 -0.004471989 0.003547048 0.004795424 0.000925458 0.003358969 -0.000193392 -0.002840032 -0.003446939 0.001425887 -0.002143621 0.001134107 0.000764546 -0.004076034 -0.000372427 0.003601982 0.000185393 -0.000406916 -0.003111488 -0.000068252 0.000695384 -0.004292076 -0.000125979 -0.001468637 0.002554008 0.003725757 0.002634003 -0.004239030 -0.002211571 0.002579994 0.003639064 -0.006097469 0.002192520 -0.002065827 0.002885927 -0.000400379 0.004066185 -0.004231135 -0.007679692 0.001087296 0.000611885 -0.000887986 -0.002593797 0.003185418 0.003455643 0.005943998 -0.001799700 -0.004862836 0.001508695 -0.005776439 0.001051255 0.002670549 0.003134829 -0.003790162 -0.001766047 -0.004094650 0.002316993 -0.007342831 -0.000190698 -0.001276937 0.006145975 0.000244109 0.001520992 -0.005366697 -0.000404185 0.002675400 0.004156118 -0.000789978 0.005355179 -0.002236419 -0.001507324 0.018317104 0.005818587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.14792247736 -1022.14795701653 -0.000034539165 -1022.14795681970 0.000000196831 -1022.14795712543 -0.000000305734 -1022.14795714057 -0.000000015136 -1022.14795714726 -0.000000006698 -1022.14795714746 -0.000000000196 -1022.14795714747 -0.000000000009 -1022.14795715 8 1.016656043384e+03 -6.743378636401e+03 2.519044863180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329710 IEndB= 329710 NGot= 939524096 MDV= 939313747 LenX= 939313747 LenY= 939210906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.013963 -13.987293 -13.985381 -9.939392 -9.926606 -9.924263 -9.921217 -9.920079 -9.919575 -9.917788 -9.917334 -9.916190 -9.902951 -9.897710 -9.897062 -9.896185 -9.893118 -9.892468 -9.889940 -9.889845 -9.884796 -9.883945 -9.883724 -9.882684 -9.880911 -0.862730 -0.834924 -0.831716 -0.776795 -0.729597 -0.698552 -0.687760 -0.687397 -0.685753 -0.677763 -0.657175 -0.646234 -0.636813 -0.614499 -0.574210 -0.569998 -0.561033 -0.558868 -0.546213 -0.525311 -0.516777 -0.507934 -0.503211 -0.468318 -0.451518 -0.447793 -0.433132 -0.431168 -0.427237 -0.420891 -0.407278 -0.401368 -0.399381 -0.393187 -0.390044 -0.383259 -0.379564 -0.376112 -0.367100 -0.365657 -0.360317 -0.355231 -0.350404 -0.342200 -0.341372 -0.336039 -0.334234 -0.332289 -0.328493 -0.317786 -0.316265 -0.315134 -0.313690 -0.310307 -0.307605 -0.304957 -0.295509 -0.292671 -0.290479 -0.288483 -0.284368 -0.282282 -0.275015 -0.246006 -0.226399 -0.191248 -0.164997 -0.160028 -0.149876 -0.054069 -0.020342 0.003906 0.053990 0.064695 0.068268 0.074510 0.076107 0.082367 0.090910 0.096096 0.098277 0.104820 0.106794 0.110008 0.113677 0.114221 0.117456 0.123838 0.125486 0.131130 0.133803 0.138004 0.141403 0.142785 0.144429 0.145688 0.148657 0.152943 0.160782 0.161041 0.169113 0.170087 0.173715 0.174657 0.176415 0.179277 0.181327 0.183336 0.185069 0.187047 0.187774 0.192042 0.196034 0.198410 0.201478 0.208128 0.209093 0.213175 0.219635 0.221849 0.223119 0.229661 0.234647 0.237609 0.247171 0.256470 0.258485 0.261532 0.266683 0.269152 0.270437 0.278361 0.282438 0.287551 0.291202 0.295189 0.298674 0.301409 0.311292 0.313295 0.319115 0.320451 0.323255 0.327518 0.332595 0.335983 0.341392 0.343893 0.358407 0.361897 0.363858 0.367972 0.371745 0.379136 0.383150 0.385727 0.387130 0.390229 0.394940 0.400414 0.403135 0.406863 0.408346 0.409936 0.417460 0.425518 0.431341 0.433834 0.436764 0.439596 0.444947 0.452452 0.454409 0.458255 0.459963 0.464522 0.470566 0.475906 0.481944 0.486920 0.490730 0.496234 0.498052 0.529608 0.540910 0.549425 0.557175 0.576064 0.582406 0.587432 0.600076 0.600867 0.622430 0.645541 0.655965 0.680540 0.701025 0.706935 0.728753 0.731474 0.766075 0.771365 0.781868 0.793485 0.799290 0.814738 0.841151 0.854961 0.875410 0.880816 0.885990 0.890896 0.897865 0.914393 0.919977 0.926782 0.933444 0.940427 0.960489 0.966489 0.974573 0.976720 0.980735 0.995638 1.007109 1.010728 1.015539 1.022992 1.033967 1.037962 1.055098 1.055221 1.070119 1.074739 1.077200 1.080843 1.094426 1.098347 1.103827 1.110475 1.118139 1.123071 1.133815 1.139505 1.151129 1.162621 1.169201 1.175236 1.195592 1.202216 1.213088 1.233005 1.239244 1.268265 1.282284 1.299210 1.311870 1.337503 1.342369 1.356977 1.375586 1.375980 1.395233 1.439614 1.465284 1.498961 1.512797 1.524941 1.585986 1.610778 22.291216 22.492743 22.499802 22.502622 22.541141 22.556207 22.559624 22.570737 22.585064 22.595143 22.605750 22.624221 22.633521 22.645135 22.646528 22.652249 22.684954 22.697602 22.711566 22.781456 22.790815 22.822284 31.538445 31.554187 31.577587 22.046923 22.049633 22.049616 15.956762 15.957633 15.957565 15.959086 15.959204 15.959223 15.957682 15.959210 15.957742 15.953567 15.953312 15.954112 15.954071 15.955965 15.954570 15.956076 15.954598 15.957135 15.952818 15.957056 15.957105 15.956976 1.773815 1.717089 1.744584 1.494483 1.526821 1.442102 1.412090 1.543896 1.392679 1.525192 1.589168 1.513815 1.592644 1.576635 1.468737 1.491396 1.382181 1.387866 1.517483 1.317169 1.539937 1.325082 1.360942 1.176729 1.168685 1.350714 1.085133 1.119174 1.109793 1.149692 1.186411 1.183264 1.052396 1.124919 1.219978 1.061764 1.122136 1.163311 1.172785 1.299847 1.280150 1.258848 1.379501 1.201620 1.158270 1.055545 1.110878 1.106740 1.196887 1.279133 1.165834 1.230788 1.207797 1.163770 1.202794 1.182509 1.242379 1.257055 1.353560 1.275737 1.299143 1.176945 1.429529 1.137435 1.237881 1.253613 1.624472 1.699481 1.589554 1.400583 1.517103 1.375285 1.189682 1.356242 1.284778 1.238787 1.038290 1.217331 1.060134 1.294509 1.298574 1.079489 1.427695 1.179796 1.245418 1.199280 1.337994 1.232168 1.167822 1.146599 1.238637 1.272155 1.314359 1.317116 1.184937 1.258446 1.137721 1.395805 1.120743 1.251106 1.068871 1.121950 1.158822 0.951477 1.154548 1.174422 1.253551 1.178693 1.153983 1.163376 1.200738 1.219090 1.283813 1.332206 1.295133 1.286469 1.237728 1.385387 1.496832 1.385207 1.326657 1.365193 1.269933 1.250772 1.276543 1.374974 1.285305 1.612219 1.295085 1.342277 1.413893 1.332808 1.508194 1.472059 1.524339 1.462135 1.425549 1.457077 1.718272 1.679159 1.476218 1.541134 1.828752 1.695308 1.631425 1.594721 1.826187 1.892852 1.887664 1.911012 1.795105 1.840250 1.988818 1.633819 1.850836 1.816753 2.111012 1.785525 1.616052 2.130548 2.085936 2.126270 2.151069 2.275526 1.607624 1.894572 1.800331 2.253791 1.947015 1.844970 1.905124 2.008659 2.218558 1.983594 2.344296 2.286272 2.189253 2.269565 1.883030 1.876306 2.011263 2.098282 1.914288 1.838709 1.861916 2.125031 1.920038 1.972908 2.424096 2.028216 2.063310 1.982488 2.359232 2.503969 2.931672 2.558918 2.410452 2.417851 2.351083 2.324154 2.277816 2.257035 2.323671 2.112617 2.175785 2.398389 2.423837 2.706985 2.840646 2.863699 2.801064 2.993897 2.757256 2.875015 2.809676 2.841463 2.925497 2.900828 2.869193 2.865670 2.954733 2.941684 2.907976 2.881941 2.779600 2.859284 2.702679 2.833124 2.832015 2.756243 2.648622 2.801520 2.669559 2.682936 2.671173 2.647897 2.668081 2.627546 2.580283 2.602715 2.739511 2.635776 2.720907 2.693453 2.770399 2.704402 2.649317 2.604350 2.798253 2.706754 2.773396 2.777189 2.828423 2.872343 2.797427 2.959930 2.716727 2.861283 2.871050 2.760254 2.790303 2.856837 2.822844 3.048442 2.898975 3.093119 3.729086 3.726367 3.239051 4.039940 57.411410 57.407425 57.402949 57.401691 57.408141 57.410823 57.411038 57.411012 57.401480 57.410632 57.397845 57.382845 57.379811 57.382640 57.382867 57.383141 57.390436 57.400320 57.404501 57.388181 57.400473 57.381634 80.072322 80.071056 80.070145 1.016656043384D+03 PT10093.100S 2018-03-26T17:46:20.000+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 1 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.15919 0.83104 0.81191 0.76079 0.93708 0.92781 1.19939 0.04156 0.04749 0.41807 1.15953 0.83073 0.83681 0.79634 0.94694 0.93037 1.09608 0.11145 0.10748 0.29222 1.15953 0.83072 0.83732 0.79630 0.95588 0.89455 1.12207 0.13397 0.05607 0.32541 1.17437 0.81411 0.73487 0.65128 0.93392 0.79221 0.89353 0.24575 0.10561 0.11535 1.17436 0.81411 0.73440 0.65379 0.85324 0.87192 0.89456 0.17423 0.16494 0.12179 1.17434 0.81411 0.73120 0.65075 0.93372 0.80120 0.89334 0.21925 0.04079 0.11312 1.17434 0.81411 0.73208 0.64560 0.85848 0.87927 0.89013 0.11243 0.13507 0.11407 1.17438 0.81401 0.76468 0.31951 0.84873 0.94354 0.79146 -0.07844 -0.22617 0.15732 1.17436 0.81422 0.73392 0.61577 0.88276 0.89856 0.84017 0.07395 0.16687 0.12340 1.17436 0.81422 0.73488 0.61570 0.78787 0.90399 0.92817 0.06922 0.11084 0.17862 1.17436 0.81423 0.73411 0.61577 0.85948 0.91118 0.85095 0.11111 0.11820 0.13295 1.17436 0.81421 0.73485 0.61607 0.89454 0.79518 0.93024 0.13677 0.03565 0.18237 1.17421 0.81390 0.73880 0.56724 0.90738 0.93017 0.83390 0.14497 0.22493 0.28126 1.17429 0.81399 0.74676 0.53476 0.93554 0.90734 0.80605 0.09430 0.11054 0.25844 1.17433 0.81373 0.75481 0.44599 0.91858 0.92372 0.77781 -0.07769 -0.29907 0.18524 1.17429 0.81383 0.75334 0.42843 0.91412 0.91788 0.80250 -0.04987 -0.31504 0.18437 1.17435 0.81393 0.75053 0.55716 0.92149 0.93682 0.77190 0.14435 0.15324 0.24812 1.17422 0.81430 0.72730 0.67761 0.86768 0.92396 0.93050 0.12259 0.22412 0.23174 1.17422 0.81432 0.72780 0.66935 0.92542 0.87766 0.91825 0.22604 0.13951 0.22358 1.17423 0.81430 0.72824 0.67215 0.90533 0.88620 0.92862 0.19543 0.15269 0.23267 1.17422 0.81432 0.72773 0.66936 0.89544 0.90690 0.91893 0.17347 0.19204 0.22307 1.17434 0.81399 0.75212 0.52665 0.91854 0.93185 0.78435 0.09748 0.19174 0.24439 1.17435 0.81398 0.75379 0.52610 0.91028 0.94589 0.77303 0.08265 0.19887 0.23939 1.17438 0.81411 0.75388 0.51952 0.92714 0.92367 0.77161 0.07949 0.05220 0.23354 1.17436 0.81414 0.75155 0.51785 0.93063 0.91372 0.78607 0.15481 -0.02899 0.24586 0.51385 0.26764 0.50974 0.25443 0.51520 0.27446 0.50982 0.25527 0.51886 0.28329 0.51314 0.24132 0.51511 0.24339 0.51613 0.28776 0.51486 0.28369 0.51557 0.29318 0.51548 0.28249 0.51499 0.29298 0.51466 0.28436 0.51553 0.29071 0.51608 0.28651 0.51493 0.28887 0.52026 0.22823 0.52104 0.25206 0.51952 0.24644 0.51058 0.25995 0.51645 0.26145 0.51390 0.27117 0.50992 0.25552 0.51644 0.27160 0.51419 0.27284 0.51037 0.25624 0.51760 0.27440 0.51399 0.27149 0.51014 0.25627 0.51649 0.27246 0.51412 0.27253 0.52093 0.24109 0.52064 0.24061 0.52023 0.25399 0.52063 0.25171 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 N N N 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 H H H H H H H -0.134336 -0.107954 -0.111817 -0.460981 -0.457340 -0.371832 -0.355593 0.490988 -0.323977 -0.317861 -0.322343 -0.314242 -0.616778 -0.382012 0.382530 0.376144 -0.471897 -0.694030 -0.696150 -0.689860 -0.695491 -0.435442 -0.418338 -0.249546 -0.260008 0.218510 0.235827 0.210342 0.234915 0.197849 0.245536 0.241497 0.196115 0.201455 0.191251 0.202029 0.192025 0.200972 0.193755 0.197409 0.196198 0.251506 0.226893 0.234040 0.229462 0.222101 0.214925 0.234560 0.211967 0.212967 0.233390 0.208000 0.214516 0.233586 0.211057 0.213349 0.237973 0.238743 0.225779 0.227663 0.00000 -9.92426 -9.92122 -9.92008 -9.91957 -9.91779 -9.91733 -9.91619 -9.90295 -9.89771 -9.89706 -9.89618 -9.89312 -9.89247 -9.88994 -9.88985 -9.88480 -9.88395 -9.88372 -9.88268 -9.88091 -0.86273 -0.83492 -0.83172 -0.77679 -0.72960 -0.69855 -0.68776 -0.68740 -0.68575 -0.67776 -0.65718 -0.64623 -0.63681 -0.61450 -0.57421 -0.57000 -0.56103 -0.55887 -0.54621 -0.52531 -0.51678 -0.50793 -0.50321 -0.46832 -0.45152 -0.44779 -0.43313 -0.43117 -0.42724 -0.42089 -0.40728 -0.40137 -0.39938 -0.39319 -0.39004 -0.38326 -0.37956 -0.37611 -0.36710 -0.36566 -0.36032 -0.35523 -0.35040 -0.34220 -0.34137 -0.33604 -0.33423 -0.33229 -0.32849 -0.31779 -0.31627 -0.31513 -0.31369 -0.31031 -0.30760 -0.30496 -0.29551 -0.29267 -0.29048 -0.28848 -0.28437 -0.28228 -0.27502 -0.24601 -0.22640 -0.19125 -0.16500 -0.16003 -0.14988 -0.05407 -0.02034 0.00391 0.05399 0.06469 0.06827 0.07451 0.07611 0.08237 0.09091 0.09610 0.09828 0.10482 0.10679 0.11001 0.11368 0.11422 0.11746 0.12384 0.12549 0.13113 0.13380 0.13800 0.14140 0.14279 0.14443 0.14569 0.14866 0.15294 0.16078 0.16104 0.16911 0.17009 0.17372 0.17466 0.17642 0.17928 0.18133 0.18334 0.18507 0.18705 0.18777 0.19204 0.19603 0.19841 0.20148 0.20813 0.20909 0.21317 0.21964 0.22185 0.22312 0.22966 0.23465 0.23761 0.24717 0.25647 0.25848 0.26153 0.26668 0.26915 0.27044 0.27836 0.28244 0.28755 0.29120 0.29519 0.29867 0.30141 0.31129 0.31330 0.31912 0.32045 0.32325 0.32752 0.33260 0.33598 0.34139 0.34389 0.35841 0.36190 0.36386 0.36797 0.37174 0.37914 0.38315 0.38573 0.38713 0.39023 0.39494 0.40041 0.40313 0.40686 0.40835 0.40994 0.41746 0.42552 0.43134 0.43383 0.43676 0.43960 0.44495 0.45245 0.45441 0.45826 0.45996 0.46452 0.47057 0.47591 0.48194 0.48692 0.49073 0.49623 0.49805 0.52961 0.54091 0.54942 0.55718 0.57606 0.58241 0.58743 0.60008 0.60087 0.62243 0.64554 0.65596 0.68054 0.70102 0.70693 0.72875 0.73147 0.76607 0.77136 0.78187 0.79349 0.79929 0.81474 0.84115 0.85496 0.87541 0.88082 0.88599 0.89090 0.89786 0.91439 0.91998 0.92678 0.93344 0.94043 0.96049 0.96649 0.97457 0.97672 0.98074 0.99564 1.00711 1.01073 1.01554 1.02299 1.03397 1.03796 1.05510 1.05522 1.07012 1.07474 1.07720 1.08084 1.09443 1.09835 1.10383 1.11047 1.11814 1.12307 1.13381 1.13951 1.15113 1.16262 1.16920 1.17524 1.19559 1.20222 1.21309 1.23301 1.23924 1.26827 1.28228 1.29921 1.31187 1.33750 1.34237 1.35698 1.37559 1.37598 1.39523 1.43961 1.46528 1.49896 1.51280 1.52494 1.58599 1.61078 22.29122 22.49274 22.49980 22.50262 22.54114 22.55621 22.55962 22.57074 22.58506 22.59514 22.60575 22.62422 22.63352 22.64514 22.64653 22.65225 22.68495 22.69760 22.71157 22.78146 22.79081 22.82228 31.53845 31.55419 31.57759 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 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 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 1 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.15908 0.83118 0.80427 0.73307 0.94699 0.93497 1.21277 0.04229 0.05467 0.42699 1.15938 0.83094 0.82594 0.75785 0.95245 0.91464 1.14676 0.09667 0.07223 0.34087 1.15939 0.83092 0.82724 0.76139 0.94651 0.90619 1.15683 0.10228 0.05736 0.35215 1.17434 0.81413 0.73523 0.64209 0.94283 0.78796 0.90044 0.22843 0.07550 0.12538 1.17434 0.81413 0.73490 0.64546 0.85770 0.87263 0.90016 0.15587 0.16279 0.12685 1.17435 0.81416 0.73280 0.64053 0.94050 0.79767 0.88946 0.23827 0.03343 0.12693 1.17435 0.81415 0.73340 0.63694 0.86933 0.86730 0.88943 0.13280 0.12789 0.13320 1.17439 0.81406 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 N N N 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 H H H H H H H -0.146282 -0.097741 -0.100259 -0.426329 -0.444841 -0.388105 -0.378803 0.459024 -0.325002 -0.318448 -0.325301 -0.315556 -0.601494 -0.376868 0.401379 0.389323 -0.470260 -0.676532 -0.673899 -0.672830 -0.675881 -0.436239 -0.418616 -0.246911 -0.257911 0.207791 0.232593 0.217298 0.231213 0.195866 0.245422 0.231720 0.206113 0.202583 0.190389 0.201744 0.190828 0.204674 0.190565 0.199346 0.192179 0.240326 0.223464 0.228839 0.225701 0.217316 0.208468 0.227489 0.209180 0.206425 0.228076 0.205605 0.208676 0.227520 0.208353 0.208349 0.231775 0.234496 0.221180 0.222819 0.00000 -1.30300307e+00 -3.25704287e-02 -4.83648846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3119 -0.0828 -1.2293 3.5337 -151.4522 -140.3295 -160.1459 0.3993 0.7476 -0.6393 -0.8097 10.3131 -9.5034 0.3993 0.7476 -0.6393 78.2144 -32.5230 22.7123 26.8862 -5.1869 -17.4182 0.0903 0.1364 -9.9699 -3.1888 -9248.0232 -6930.6106 -678.6736 -297.0295 -107.3829 -311.7435 104.0745 -71.5171 168.5384 -2655.0594 -1826.4517 -1324.4526 117.8621 1.0237 -91.7557 0 -1022.1479571 9.743E-9 1.516E-5 -0.601961,7.6675063,-7.0655453,0.2968526,0.5558002,-0.4752751 C01 [X(C22H35N3)] -1.3030031 -0.0325704 -0.4836488 @ -0.000094833 0.000038091 -0.000024854 0.000019532 -0.000014064 0.000032247 0.000005406 0.000008124 0.000012917 0.000008665 0.000061090 0.000026950 -0.000012243 -0.000060016 0.000015772 0.000006520 -0.000014329 0.000000399 0.000006596 0.000042937 0.000006077 0.000068132 -0.000008418 -0.000023224 0.000001609 0.000004486 -0.000019203 -0.000004538 -0.000010250 0.000012478 -0.000021158 -0.000007410 0.000004519 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0.000008827 0.000001216 0.000003488 0.000003169 -0.000001642 -0.000015467 0.000007839 0.000011895 -0.000008591 0.000001483 -0.000007673 0.000001120 0.000013399 -0.000010263 -0.000000316 -0.000005112 0.000000981 0.000002334 -0.000002385 0.000003409 0.000007311 0.000003328 0.000003705 0.000009078 -0.000004629 -0.000002237 -0.000001705 -0.000001950 -0.000004033 0.000004612 0.000001910 0.000001600 -0.000004391 0.000011330 -0.000013300 0.000005956 -0.000005187 -0.000008161 -0.000004194 0.000006138 0.000007517 0.000010960 0.000010155 0.000000917 -0.000003457 -0.000003370 -0.000002487 -0.000004152 0.000005294 0.000012858 -0.000007064 -0.000009037 0.000003880 0.000004527 0.000003323 0.000005154 -0.000004031 0.000001509 -0.000000537 -0.000003929 -0.000006772 0.000006250 0.000004449 -0.000003778 0.000001679 0.000003857 -0.000000034 0.000004010 306.2554999999998 AuxInfo=1/0/N:18,19,20,21,9,10,11,12,25,24,23,22,17,14,6,7,4,5,13,16,15,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(15,16)(17,18)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3/rA:60NNNCCCCC3CCCCC3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s1;s2;s2;s3;s3;s8;s8;s13;s15;s14s16;s9;s10;s11;s12;s15;s16;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000284043 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C22H35N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 306.2554999999998 0 1 AuxInfo=1/0/N:18,19,20,21,9,10,11,12,25,24,23,22,17,14,6,7,4,5,13,16,15,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(15,16)(17,18)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3/rA:60NNNCCCCC3CCCCC3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s1;s2;s2;s3;s3;s8;s8;s13;s15;s14s16;s9;s10;s11;s12;s15;s16;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23659.inp" -scrdir="/scratch/" chk=000284043-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284043 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 14 14 14 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 1 1 1 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000287 0.000066 0.067391 0.022326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.208962e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2185.5297657590 320 740 320 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 60 60 60 1.00e+00 60 T C22H35N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2554999999998 AuxInfo=1/0/N:18,19,20,21,9,10,11,12,25,24,23,22,17,14,6,7,4,5,13,16,15,8,2,3,1/E:(1,2,3,4)(5,6,7,8)(15,16)(17,18)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3/rA:60NNNCCCCC3CCCCC3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s1;s2;s2;s3;s3;s8;s8;s13;s15;s14s16;s9;s10;s11;s12;s15;s16;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1926156 0.1384876 0.0847859 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= 120925 LenC2= 20214 LenP2D= 60107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.44D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 307 307 307 307 307 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1021.66144295165 -1021.81965881191 -0.158215860261 -1022.10137268531 -0.281713873398 -1022.11197182598 -0.010599140662 -1022.14694025042 -0.034968424447 -1022.14774708592 -0.000806835493 -1022.14783276607 -0.000085680157 -1022.14785871455 -0.000025948475 -1022.14789365427 -0.000034939726 -1022.14792101102 -0.000027356747 -1022.14791567250 0.000005338521 -1022.14792172282 -0.000006050316 -1022.14792194768 -0.000000224864 -1022.14792194909 -0.000000001414 -1022.14792194922 -0.000000000125 -1022.14792194931 -0.000000000088 -1022.14792195 16 1.016655839377e+03 -6.743378004110e+03 2.519044477025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330250 IEndB= 330250 NGot= 939524096 MDV= 939313207 LenX= 939313207 LenY= 939210366 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523172 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 970000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 8.59D+02 1.48D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 2.26D+02 1.89D+00. 180 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 8.55D-01 7.90D-02. 180 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.87D-04 1.07D-03. 87 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 3.25D-08 1.47D-05. 13 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.83D-12 9.31D-08. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.22D-15 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 825 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.122 18.501 291.645 -19.738 -8.118 169.700 678.275 20.737 493.476 -56.561 -29.717 289.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9869.800S 2018-03-26T18:27:41.000+02:00 -14.01396 -13.98731 -13.98537 -9.93940 -9.92661 -9.92427 -9.92121 -9.92008 -9.91957 -9.91779 -9.91734 -9.91619 -9.90296 -9.89772 -9.89707 -9.89620 -9.89313 -9.89247 -9.88995 -9.88985 -9.88479 -9.88396 -9.88372 -9.88269 -9.88092 -0.86273 -0.83492 -0.83172 -0.77680 -0.72960 -0.69855 -0.68776 -0.68740 -0.68576 -0.67776 -0.65718 -0.64623 -0.63682 -0.61450 -0.57421 -0.57000 -0.56103 -0.55887 -0.54622 -0.52531 -0.51678 -0.50793 -0.50321 -0.46832 -0.45152 -0.44779 -0.43313 -0.43117 -0.42724 -0.42089 -0.40728 -0.40137 -0.39938 -0.39319 -0.39005 -0.38326 -0.37957 -0.37611 -0.36710 -0.36566 -0.36032 -0.35523 -0.35041 -0.34220 -0.34137 -0.33604 -0.33424 -0.33229 -0.32850 -0.31779 -0.31627 -0.31513 -0.31369 -0.31031 -0.30761 -0.30496 -0.29551 -0.29267 -0.29048 -0.28848 -0.28437 -0.28229 -0.27502 -0.24600 -0.22640 -0.19125 -0.16500 -0.16003 -0.14988 -0.05407 -0.02035 0.00391 0.05399 0.06470 0.06827 0.07452 0.07610 0.08237 0.09091 0.09609 0.09827 0.10482 0.10680 0.11001 0.11366 0.11421 0.11745 0.12383 0.12549 0.13113 0.13381 0.13801 0.14141 0.14279 0.14442 0.14568 0.14865 0.15294 0.16079 0.16104 0.16912 0.17008 0.17371 0.17466 0.17641 0.17928 0.18133 0.18333 0.18507 0.18705 0.18777 0.19204 0.19603 0.19841 0.20147 0.20813 0.20908 0.21317 0.21964 0.22186 0.22312 0.22966 0.23465 0.23760 0.24716 0.25648 0.25849 0.26152 0.26668 0.26915 0.27043 0.27830 0.28242 0.28752 0.29120 0.29518 0.29868 0.30140 0.31127 0.31329 0.31906 0.32045 0.32325 0.32750 0.33258 0.33594 0.34138 0.34388 0.35840 0.36191 0.36384 0.36798 0.37175 0.37910 0.38314 0.38573 0.38712 0.39020 0.39498 0.40040 0.40312 0.40687 0.40835 0.40993 0.41734 0.42553 0.43131 0.43383 0.43677 0.43960 0.44496 0.45245 0.45441 0.45826 0.45997 0.46453 0.47056 0.47591 0.48195 0.48694 0.49074 0.49623 0.49806 0.52961 0.54089 0.54944 0.55716 0.57606 0.58237 0.58743 0.60009 0.60087 0.62242 0.64555 0.65597 0.68053 0.70102 0.70689 0.72878 0.73148 0.76609 0.77138 0.78187 0.79351 0.79929 0.81473 0.84116 0.85496 0.87542 0.88082 0.88599 0.89090 0.89787 0.91439 0.91997 0.92677 0.93344 0.94042 0.96048 0.96648 0.97457 0.97671 0.98071 0.99563 1.00709 1.01071 1.01554 1.02298 1.03396 1.03796 1.05510 1.05521 1.07011 1.07473 1.07720 1.08083 1.09442 1.09834 1.10382 1.11047 1.11814 1.12308 1.13379 1.13949 1.15113 1.16261 1.16920 1.17523 1.19555 1.20221 1.21308 1.23300 1.23922 1.26824 1.28229 1.29919 1.31191 1.33749 1.34235 1.35699 1.37559 1.37599 1.39524 1.43963 1.46528 1.49899 1.51280 1.52495 1.58601 1.61080 22.29121 22.49273 22.49980 22.50262 22.54114 22.55621 22.55962 22.57073 22.58506 22.59514 22.60574 22.62422 22.63352 22.64513 22.64653 22.65225 22.68495 22.69759 22.71156 22.78145 22.79080 22.82227 31.53844 31.55418 31.57759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 N N N 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 H H H H H H H -0.146496 -0.097706 -0.100387 -0.426258 -0.444420 -0.388197 -0.378971 0.459019 -0.324893 -0.318541 -0.325225 -0.315366 -0.601484 -0.376847 0.401339 0.389373 -0.470179 -0.676607 -0.673851 -0.672818 -0.675880 -0.436165 -0.418567 -0.246961 -0.257953 0.207795 0.232590 0.217209 0.231117 0.195856 0.245473 0.231775 0.206135 0.202551 0.190377 0.201759 0.190846 0.204655 0.190547 0.199299 0.192144 0.240336 0.223475 0.228798 0.225704 0.217340 0.208481 0.227481 0.209164 0.206422 0.228075 0.205579 0.208665 0.227509 0.208337 0.208340 0.231717 0.234468 0.221188 0.222837 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 N N N C C C C C C C C C C C C C C C C C C C C C C -0.146496 -0.097706 -0.100387 0.014127 0.003905 0.053132 0.058939 0.459019 0.068035 0.074064 0.069976 0.076077 -0.361149 -0.153372 0.401339 0.389373 -0.241381 -0.025082 -0.030784 -0.030500 -0.031693 -0.204448 -0.184099 -0.025774 -0.035116 0.00000 1.26777796e+00 3.36145598e-01 4.60666636e-01 3.85122419e+02 1.85007090e+01 2.91644769e+02 -1.97379690e+01 -8.11826478e+00 1.69699741e+02 -6.4999 -4.8483 -0.0006 -0.0001 0.0004 3.9140 12.5642 18.2885 21.8932 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2797 18.1352 21.7857 24.9862 29.5736 41.3208 61.8652 65.8189 76.8479 79.1052 87.2095 92.7391 119.1807 151.7025 154.5548 181.6214 188.7496 204.1738 216.8723 221.0742 236.6344 256.1227 258.6381 288.5341 294.1937 297.0067 306.5562 343.4788 365.0877 377.5581 396.6496 398.9883 413.9866 440.3788 445.2621 470.3353 472.2564 490.8644 516.7977 527.8008 542.4589 568.9586 619.2486 652.3446 685.3699 746.4131 750.1321 750.2895 762.0590 774.7631 776.3594 788.8825 794.1755 796.0481 799.3974 800.6008 806.8157 838.7832 867.1851 885.1794 911.9773 913.8447 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