Gaussian 09 GINC-KIMIK2025 CBGUSER 000037668 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.25949999999983 0 1 AuxInfo=1/0/N:17,7,25,18,23,24,21,22,14,15,19,20,13,16,11,12,10,8,4,9,5,6,3,2,1/E:(5,6)(9,10)(11,12)(15,16)/CRV:3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3/rA:55NNCCC3C3CCC3CCCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s1;s3;s2s8;s2;s2;s5;s11;s12;s6;s7;s14s15;s9;s9;s13;s16s21;s19;s20;s23s24;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9579.inp" -scrdir="/scratch/" chk=000037668.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037668 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 4 6 8 10 11 12 4 5 7 9 26 27 6 13 16 17 28 29 10 30 31 19 20 32 33 14 34 35 15 36 37 21 38 18 39 40 18 41 42 22 43 44 45 46 47 48 23 49 24 50 22 51 52 25 53 25 54 55 1.4623 1.3836 1.4404 1.4627 1.4697 1.4697 1.574 1.52 1.5431 1.5359 1.0946 1.0982 1.402 1.3893 1.3877 1.5166 1.0991 1.0964 1.5217 1.0967 1.0934 1.3915 1.3914 1.0972 1.0974 1.5294 1.0978 1.0927 1.5295 1.0968 1.0981 1.394 1.0845 1.5244 1.0961 1.0976 1.5244 1.0975 1.096 1.3981 1.0851 1.0938 1.093 1.0958 1.0954 1.097 1.395 1.0846 1.3949 1.084 1.4008 1.0865 1.0868 1.3947 1.0862 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 10 10 11 4 4 4 5 5 7 1 1 1 3 3 26 3 3 6 1 1 5 3 3 3 17 17 28 1 1 1 10 10 30 3 3 19 2 2 2 8 8 32 2 2 2 14 14 34 2 2 2 15 15 36 5 5 21 11 11 11 18 18 39 12 12 12 18 18 41 6 6 22 7 7 7 44 44 45 14 14 14 15 15 47 9 9 23 9 9 24 13 13 22 16 16 21 19 19 25 20 20 25 23 23 24 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 8 8 11 12 12 5 7 9 7 9 9 3 26 27 26 27 27 6 13 13 5 16 16 17 28 29 28 29 29 10 30 31 30 31 31 19 20 20 8 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 21 38 38 18 39 40 39 40 40 18 41 42 41 42 42 22 43 43 44 45 46 45 46 46 15 47 48 47 48 48 23 49 49 24 50 50 22 51 51 21 52 52 25 53 53 25 54 54 24 55 55 108.0735 122.6445 124.753 110.4695 110.4676 111.1891 100.3013 108.1675 111.9165 109.4152 111.4287 114.6274 107.1083 112.7038 106.8215 115.802 109.4045 104.6291 110.027 128.3483 121.62 111.9194 128.2958 119.7751 111.4068 110.3982 112.0682 108.6732 109.1005 104.9476 111.222 111.1089 105.3018 111.2403 111.6416 106.0635 119.7596 119.754 120.4864 110.33 110.5804 109.3949 110.921 108.8215 106.6999 111.1364 111.0795 112.1882 109.7436 104.741 107.7106 111.1489 109.8335 110.8546 108.0516 109.5536 107.2804 118.4145 121.4036 120.1819 111.3473 109.7864 109.6183 109.6332 109.416 106.9365 111.3245 109.5629 109.7434 109.4519 109.7071 106.9494 119.106 121.6532 119.2408 112.4585 112.9302 109.3303 108.1139 106.9378 106.7451 110.4536 110.1078 109.4908 110.1077 109.4977 107.1186 119.7563 122.3152 117.9175 119.7546 123.4348 116.75 120.4027 119.8719 119.7253 120.6806 119.7003 119.6188 119.9988 120.0181 119.9824 120.0003 120.0451 119.9513 120.0036 120.0026 119.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 6 6 6 8 8 8 4 4 8 8 4 4 4 6 6 6 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 5 5 5 7 7 7 9 9 9 4 4 7 7 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 7 7 3 3 13 13 3 3 6 6 1 1 5 5 3 3 3 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 3 3 20 20 3 3 19 19 2 2 2 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 5 5 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 6 6 43 43 9 9 49 49 9 9 50 50 13 13 51 51 19 19 53 53 20 20 54 54 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 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 3 26 27 3 26 27 5 16 5 16 10 30 31 10 30 31 8 32 33 8 32 33 14 34 35 14 34 35 15 36 37 15 36 37 1 26 27 1 26 27 1 26 27 6 13 6 13 6 13 17 28 29 17 28 29 17 28 29 19 20 19 20 19 20 1 16 1 16 21 38 21 38 22 43 22 43 44 45 46 44 45 46 44 45 46 2 32 33 2 32 33 2 32 33 23 49 23 49 24 50 24 50 18 39 40 18 39 40 18 39 40 18 41 42 18 41 42 18 41 42 22 51 22 51 15 47 48 15 47 48 15 47 48 14 47 48 14 47 48 14 47 48 21 52 21 52 25 53 25 53 25 54 25 54 16 52 16 52 24 55 24 55 23 55 23 55 -16.1304 -144.6253 101.0125 -173.229 58.2761 -56.0861 10.6971 -170.4542 167.1929 -13.9585 71.3623 -164.1314 -49.7297 -81.8769 42.6294 157.0311 61.6089 -61.476 -178.7088 -174.9468 61.9684 -55.2644 -178.0182 59.4907 -61.1272 58.9563 -63.5348 175.8474 178.0013 58.4809 -59.8993 -58.9721 -178.4925 63.1273 14.7956 141.4769 -100.6367 129.3292 -103.9894 13.8969 -103.4584 23.223 141.1094 -8.8775 171.9077 -122.4601 58.3251 109.7345 -69.4804 66.9759 -53.8668 -170.4633 175.3496 54.5069 -62.0896 -58.6562 -179.4989 63.9046 -158.5961 21.4304 89.998 -89.9755 -34.9439 145.0826 -0.4926 -179.4515 178.7843 -0.1747 179.4894 -0.5392 0.3557 -179.6729 -178.9089 0.9969 -0.1395 179.7663 -58.4515 64.2428 -177.0769 63.3961 -173.9095 -55.2292 177.2975 -60.0082 58.6721 178.7906 -58.3235 58.7621 54.3584 177.2444 -65.6701 -63.9099 58.9761 176.0617 -179.9712 -1.2029 0.0021 178.7704 179.9739 2.9004 0.0006 -177.0729 -55.8014 -177.4015 65.4113 67.4588 -54.1412 -171.3284 -177.1597 61.2403 -55.947 55.8163 -65.3895 177.4652 176.3938 55.188 -61.9572 -67.0354 171.7588 54.6136 -0.2255 179.8824 179.8027 -0.0894 52.3198 174.1414 -68.3366 174.0088 -64.1696 53.3525 -69.011 52.8106 170.3326 -52.3152 -174.1369 68.337 68.9554 -52.8663 -170.3924 -173.9853 64.193 -53.333 0.2662 -179.9329 -179.6418 0.159 -0.0016 179.6849 -178.8236 0.8629 -0.0039 -179.3375 177.2614 -2.0723 -0.0824 -179.8834 179.8099 0.0089 -0.0016 179.7879 -179.6882 0.1014 0.0044 -179.7852 179.3387 -0.4509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 111300 LenC2= 18705 LenP2D= 57374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.26D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00376 0.00482 0.00538 0.00587 0.00639 0.00657 0.00916 0.00990 0.01037 0.01365 0.01436 0.01542 0.01635 0.01769 0.02057 0.02096 0.02125 0.02130 0.02156 0.02157 0.02162 0.02167 0.02168 0.02178 0.02190 0.02195 0.02206 0.02215 0.02240 0.02305 0.03138 0.03832 0.04068 0.04179 0.04298 0.04364 0.04403 0.04559 0.04624 0.04829 0.04980 0.05085 0.05321 0.05528 0.05565 0.05642 0.05673 0.05691 0.05816 0.05945 0.06135 0.06741 0.07947 0.08014 0.08043 0.08368 0.08543 0.08712 0.08856 0.09013 0.09188 0.09302 0.09325 0.09766 0.09779 0.11996 0.12345 0.12667 0.12802 0.13068 0.13165 0.15085 0.15666 0.15953 0.15997 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16018 0.16108 0.16137 0.16233 0.18382 0.19413 0.21199 0.21225 0.21809 0.21922 0.22010 0.22058 0.22419 0.22629 0.23124 0.23662 0.24470 0.24858 0.25162 0.28124 0.28212 0.29033 0.29117 0.29223 0.29331 0.29642 0.30259 0.31156 0.32902 0.33400 0.33796 0.33900 0.33931 0.33948 0.33954 0.33963 0.33989 0.34027 0.34042 0.34067 0.34122 0.34139 0.34178 0.34186 0.34246 0.34375 0.34472 0.34503 0.34564 0.34589 0.34900 0.35167 0.35203 0.35238 0.35257 0.35266 0.35282 0.35373 0.35424 0.35479 0.35721 0.36375 0.38600 0.39942 0.40267 0.42384 0.42560 0.42725 0.44395 0.45374 0.45929 0.46245 0.46470 0.46911 0.47092 0.47510 0.49386 RFO step: Lambda=-1.82799389D-07. 1 2 3 0.00197792 0.00000189 0.00000000 0.00000094 0.00000028 0.00000028 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 2.80709 2.65341 2.76719 2.79732 2.80819 2.80939 2.97993 2.92431 2.94299 2.92964 2.08832 2.10235 2.69131 2.64593 2.67413 2.91972 2.09252 2.09183 2.94022 2.08974 2.08984 2.68188 2.68652 2.11763 2.08997 2.91527 2.12377 2.08839 2.91464 2.09012 2.12247 2.68770 2.07263 2.92124 2.09236 2.09204 2.92160 2.09237 2.09224 2.67846 2.06982 2.08989 2.08627 2.08906 2.09084 2.09792 2.67152 2.06945 2.66657 2.07134 2.67312 2.06942 2.07210 2.66867 2.07169 2.67231 2.07158 2.07080 1.91062 2.11910 2.15571 1.97217 1.96646 1.93813 1.76684 1.92119 1.95558 1.94488 1.88454 1.97941 1.84165 1.93549 1.93020 1.96190 1.91385 1.88127 1.91324 2.26551 2.10337 1.92773 2.24658 2.10859 2.00305 1.87246 1.91507 1.91047 1.91507 1.84028 1.98454 1.91346 1.88609 1.88624 1.92613 1.86373 2.13184 2.09333 2.05595 1.95394 1.95703 1.88841 1.91307 1.88259 1.86496 1.93985 1.93113 1.90260 1.90375 1.91521 1.86999 1.93722 1.88953 1.94008 1.92087 1.90191 1.87318 2.08321 2.10491 2.09503 1.93249 1.90924 1.89684 1.93161 1.91224 1.88034 1.93316 1.89611 1.90958 1.91170 1.93211 1.88006 2.06130 2.11991 2.10196 1.94327 1.94918 1.93064 1.87804 1.87476 1.88498 1.92077 1.92952 1.90812 1.92964 1.90811 1.86674 2.11463 2.09897 2.06959 2.11551 2.08358 2.08375 2.09144 2.09614 2.09560 2.11836 2.07802 2.08680 2.10092 2.08744 2.09483 2.10034 2.08879 2.09402 2.07894 2.10184 2.10240 -0.33404 -2.46283 1.73428 -3.02954 1.12485 -0.96122 0.21069 -2.95663 2.89489 -0.27243 1.39217 -2.77760 -0.75250 -1.23977 0.87364 2.89874 1.34849 -0.81013 -2.86249 -2.72030 1.40426 -0.64810 -3.01892 1.14638 -0.90576 1.03496 -1.08293 -3.13506 3.01482 0.90480 -1.14848 -1.03596 3.13721 1.08393 0.31262 2.42429 -1.76659 2.37185 -1.79966 0.29264 -1.69151 0.42016 2.51247 -0.20175 2.99024 -2.24372 0.94827 1.85468 -1.23652 1.09225 -1.03459 -3.02540 3.03806 0.91121 -1.07960 -1.11423 3.04211 1.05130 -2.61411 0.59798 1.73820 -1.33289 -0.42593 2.78617 0.00755 -3.11067 3.10421 -0.01401 3.10183 -0.03189 0.01534 -3.11837 -3.10586 0.02889 0.00766 -3.14077 -1.04601 1.05387 -3.12927 1.06004 -3.12327 -1.02322 3.07164 -1.11166 0.98839 3.06912 -1.03094 0.99347 0.94056 3.12368 -1.13509 -1.09151 1.09161 3.11603 -3.08391 0.05814 -0.01138 3.13067 3.08614 -0.02709 0.01203 -3.10121 -0.98750 -3.12083 1.11366 1.14634 -0.98699 -3.03569 -3.09324 1.05662 -0.99208 0.99112 -1.10931 3.12574 3.08255 0.98212 -1.06601 -1.15099 3.03176 0.98363 -0.01075 3.13509 3.12301 -0.01434 0.93637 3.07301 -1.15961 3.05657 -1.08998 0.96059 -1.15559 0.98105 3.03162 -0.93919 -3.07576 1.15679 1.15192 -0.98464 -3.03528 -3.06062 1.08601 -0.96463 -0.00314 3.14034 -3.13796 0.00551 0.00272 -3.13784 -3.13932 0.00331 -0.00400 -3.13708 3.10922 -0.02385 0.00472 -3.13877 -3.14112 -0.00142 0.00562 -3.14073 -3.13702 -0.00019 -0.00498 3.14137 3.12807 -0.00876 -0.00001 0.00009 0.00004 0.00003 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00003 0.00004 -0.00003 -0.00006 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00006 0.00000 -0.00002 -0.00001 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0.00000 -0.00013 -0.00020 -0.00032 0.00030 0.00019 0.00020 0.00008 -0.00014 -0.00016 -0.00009 -0.00011 0.00011 0.00024 -0.00016 -0.00003 -0.00007 -0.00035 0.00005 -0.00023 -0.00001 0.00027 0.00001 0.00029 -0.00002 0.00033 0.00018 0.00006 -0.00008 0.00008 -0.00017 -0.00003 0.00017 0.00011 -0.00007 -0.00011 0.00011 -0.00005 -0.00010 -0.00013 -0.00002 -0.00005 -0.00022 -0.00003 -0.00007 0.00024 -0.00005 -0.00004 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 -0.00007 0.00003 -0.00005 -0.00001 -0.00004 -0.00005 -0.00003 0.00003 -0.00007 -0.00004 -0.00002 -0.00006 -0.00006 -0.00004 -0.00012 0.00000 -0.00009 -0.00025 0.00001 0.00000 0.00000 -0.00008 -0.00004 0.00001 0.00010 -0.00002 -0.00016 -0.00002 -0.00003 -0.00037 0.00008 -0.00041 -0.00005 0.00027 -0.00004 -0.00016 0.00012 0.00014 0.00021 -0.00040 0.00006 -0.00001 0.00008 -0.00019 -0.00008 -0.00015 0.00034 -0.00008 0.00011 -0.00003 -0.00007 0.00006 0.00001 -0.00014 -0.00006 -0.00009 0.00020 0.00004 0.00006 0.00021 -0.00028 0.00005 0.00002 0.00016 -0.00017 -0.00009 0.00026 -0.00019 -0.00008 -0.00020 0.00030 0.00014 -0.00009 -0.00007 0.00001 -0.00007 0.00014 0.00008 -0.00003 -0.00013 0.00004 0.00002 -0.00010 0.00028 -0.00019 -0.00005 0.00001 -0.00008 0.00008 0.00003 0.00010 -0.00005 -0.00007 -0.00005 0.00004 -0.00031 0.00007 0.00014 0.00001 0.00002 0.00008 -0.00003 0.00007 -0.00003 -0.00005 -0.00007 0.00011 -0.00013 0.00001 0.00012 0.00003 -0.00016 0.00005 0.00016 -0.00011 0.00004 0.00007 -0.00018 0.00010 0.00009 -0.00012 0.00003 0.00000 0.00006 -0.00006 0.00004 0.00001 -0.00006 0.00005 0.00000 -0.00005 0.00005 -0.00019 0.00014 -0.00008 -0.00004 0.00011 -0.00171 -0.00165 -0.00200 -0.00009 -0.00003 -0.00037 0.00100 0.00126 -0.00051 -0.00026 -0.00249 -0.00254 -0.00287 -0.00067 -0.00072 -0.00105 0.00144 0.00146 0.00148 0.00157 0.00160 0.00162 0.00013 0.00007 0.00019 -0.00017 -0.00023 -0.00011 -0.00034 -0.00072 -0.00062 -0.00021 -0.00060 -0.00049 0.00169 0.00173 0.00200 0.00189 0.00193 0.00220 0.00218 0.00222 0.00249 -0.00111 -0.00119 -0.00125 -0.00133 -0.00118 -0.00126 0.00008 -0.00004 -0.00003 0.00007 -0.00006 -0.00005 -0.00025 -0.00038 -0.00037 -0.00149 -0.00118 -0.00115 -0.00084 -0.00116 -0.00085 0.00012 -0.00011 0.00019 -0.00004 -0.00001 -0.00018 -0.00010 -0.00027 -0.00012 0.00026 0.00015 0.00053 0.00173 0.00149 0.00167 0.00171 0.00147 0.00165 0.00192 0.00168 0.00186 0.00195 0.00174 0.00168 0.00216 0.00195 0.00189 0.00227 0.00206 0.00200 0.00036 0.00047 0.00008 0.00019 -0.00038 -0.00048 -0.00009 -0.00019 0.00016 0.00016 0.00009 0.00013 0.00013 0.00005 0.00000 0.00000 -0.00007 0.00035 0.00049 0.00027 0.00059 0.00072 0.00051 0.00058 0.00071 0.00050 0.00011 0.00013 0.00028 0.00030 0.00014 0.00025 0.00023 0.00024 0.00035 0.00033 0.00022 0.00033 0.00030 -0.00030 -0.00022 -0.00029 -0.00040 -0.00032 -0.00039 -0.00028 -0.00020 -0.00028 -0.00014 -0.00006 -0.00051 -0.00043 0.00008 -0.00010 -0.00003 -0.00020 -0.00007 -0.00001 0.00003 0.00009 0.00000 -0.00007 -0.00001 -0.00009 -0.00023 -0.00026 -0.00005 -0.00009 0.00022 0.00026 0.00016 0.00020 2.80707 2.65375 2.76737 2.79738 2.80811 2.80947 2.97976 2.92428 2.94316 2.92975 2.08825 2.10224 2.69143 2.64588 2.67402 2.91959 2.09250 2.09178 2.94001 2.08971 2.08977 2.68212 2.68648 2.11759 2.08996 2.91522 2.12384 2.08837 2.91462 2.09005 2.12250 2.68764 2.07262 2.92119 2.09231 2.09201 2.92163 2.09230 2.09220 2.67844 2.06976 2.08983 2.08623 2.08894 2.09083 2.09783 2.67128 2.06946 2.66657 2.07134 2.67304 2.06938 2.07211 2.66877 2.07168 2.67215 2.07156 2.07076 1.91025 2.11918 2.15530 1.97212 1.96673 1.93809 1.76668 1.92131 1.95572 1.94509 1.88414 1.97947 1.84164 1.93557 1.93001 1.96182 1.91370 1.88161 1.91316 2.26562 2.10334 1.92767 2.24665 2.10860 2.00291 1.87240 1.91498 1.91067 1.91511 1.84034 1.98474 1.91317 1.88614 1.88626 1.92629 1.86356 2.13175 2.09359 2.05577 1.95386 1.95683 1.88871 1.91321 1.88250 1.86488 1.93985 1.93106 1.90273 1.90383 1.91519 1.86986 1.93726 1.88956 1.93998 1.92115 1.90172 1.87314 2.08322 2.10483 2.09511 1.93253 1.90934 1.89679 1.93154 1.91219 1.88038 1.93285 1.89618 1.90972 1.91171 1.93214 1.88014 2.06127 2.11997 2.10193 1.94322 1.94911 1.93075 1.87792 1.87477 1.88511 1.92080 1.92935 1.90817 1.92980 1.90800 1.86678 2.11470 2.09880 2.06969 2.11560 2.08346 2.08378 2.09144 2.09621 2.09553 2.11841 2.07803 2.08675 2.10097 2.08744 2.09477 2.10039 2.08860 2.09416 2.07886 2.10180 2.10251 -0.33575 -2.46448 1.73228 -3.02963 1.12482 -0.96160 0.21169 -2.95538 2.89438 -0.27269 1.38968 -2.78014 -0.75536 -1.24045 0.87292 2.89770 1.34993 -0.80867 -2.86101 -2.71873 1.40586 -0.64648 -3.01879 1.14645 -0.90557 1.03479 -1.08316 -3.13517 3.01448 0.90408 -1.14910 -1.03617 3.13661 1.08343 0.31431 2.42602 -1.76459 2.37374 -1.79773 0.29485 -1.68933 0.42238 2.51496 -0.20285 2.98906 -2.24497 0.94694 1.85350 -1.23778 1.09234 -1.03464 -3.02544 3.03813 0.91116 -1.07965 -1.11448 3.04173 1.05093 -2.61560 0.59680 1.73706 -1.33373 -0.42708 2.78532 0.00767 -3.11078 3.10440 -0.01405 3.10182 -0.03207 0.01524 -3.11864 -3.10598 0.02915 0.00782 -3.14024 -1.04428 1.05535 -3.12760 1.06175 -3.12180 -1.02156 3.07356 -1.10999 0.99025 3.07108 -1.02920 0.99515 0.94272 3.12563 -1.13320 -1.08924 1.09368 3.11803 -3.08355 0.05860 -0.01130 3.13085 3.08577 -0.02757 0.01194 -3.10139 -0.98734 -3.12066 1.11375 1.14647 -0.98686 -3.03563 -3.09324 1.05662 -0.99215 0.99147 -1.10883 3.12601 3.08314 0.98284 -1.06550 -1.15041 3.03247 0.98413 -0.01064 3.13521 3.12330 -0.01404 0.93651 3.07326 -1.15938 3.05681 -1.08963 0.96092 -1.15537 0.98138 3.03192 -0.93949 -3.07598 1.15650 1.15153 -0.98496 -3.03567 -3.06090 1.08580 -0.96491 -0.00327 3.14028 -3.13847 0.00508 0.00279 -3.13793 -3.13935 0.00311 -0.00407 -3.13709 3.10926 -0.02376 0.00472 -3.13885 -3.14113 -0.00151 0.00539 -3.14100 -3.13708 -0.00028 -0.00476 -3.14156 3.12823 -0.00856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.007769 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.854172e-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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 4 6 8 10 11 12 4 5 7 9 26 27 6 13 16 17 28 29 10 30 31 19 20 32 33 14 34 35 15 36 37 21 38 18 39 40 18 41 42 22 43 44 45 46 47 48 23 49 24 50 22 51 52 25 53 25 54 55 1.4855 1.4041 1.4643 1.4803 1.486 1.4867 1.5769 1.5475 1.5574 1.5503 1.1051 1.1125 1.4242 1.4002 1.4151 1.545 1.1073 1.107 1.5559 1.1058 1.1059 1.4192 1.4216 1.1206 1.106 1.5427 1.1239 1.1051 1.5424 1.106 1.1232 1.4223 1.0968 1.5459 1.1072 1.1071 1.546 1.1072 1.1072 1.4174 1.0953 1.1059 1.104 1.1055 1.1064 1.1102 1.4137 1.0951 1.4111 1.0961 1.4146 1.0951 1.0965 1.4122 1.0963 1.4141 1.0962 1.0958 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 4 4 6 10 10 11 4 4 4 5 5 7 1 1 1 3 3 26 3 3 6 1 1 5 3 3 3 17 17 28 1 1 1 10 10 30 3 3 19 2 2 2 8 8 32 2 2 2 14 14 34 2 2 2 15 15 36 5 5 21 11 11 11 18 18 39 12 12 12 18 18 41 6 6 22 7 7 7 44 44 45 14 14 14 15 15 47 9 9 23 9 9 24 13 13 22 16 16 21 19 19 25 20 20 25 23 23 24 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 8 8 11 12 12 5 7 9 7 9 9 3 26 27 26 27 27 6 13 13 5 16 16 17 28 29 28 29 29 10 30 31 30 31 31 19 20 20 8 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 21 38 38 18 39 40 39 40 40 18 41 42 41 42 42 22 43 43 44 45 46 45 46 46 15 47 48 47 48 48 23 49 49 24 50 50 22 51 51 21 52 52 25 53 53 25 54 54 24 55 55 109.4705 121.4155 123.5132 112.997 112.6699 111.0467 101.2327 110.076 112.0463 111.4336 107.9762 113.4116 105.5189 110.8952 110.5922 112.4085 109.6556 107.7888 109.6204 129.8042 120.5142 110.451 128.7198 120.8131 114.7664 107.2841 109.7255 109.4618 109.7252 105.4403 113.7056 109.633 108.0652 108.0737 110.3592 106.7837 122.1452 119.9392 117.7975 111.9525 112.1296 108.1979 109.611 107.8643 106.8542 111.1451 110.6455 109.0107 109.0766 109.7337 107.1426 110.9946 108.2623 111.1582 110.0575 108.9714 107.3256 119.3594 120.6025 120.0366 110.7237 109.3913 108.681 110.6731 109.5635 107.7357 110.7621 108.639 109.4108 109.5322 110.7019 107.7194 118.1038 121.4616 120.4335 111.3414 111.6799 110.6175 107.6039 107.4156 108.0015 110.0523 110.5531 109.3275 110.5605 109.3264 106.9566 121.1591 120.2623 118.5786 121.21 119.3801 119.3902 119.8306 120.1002 120.0688 121.3732 119.0617 119.565 120.3739 119.6015 120.0246 120.3408 119.6788 119.9786 119.1145 120.4265 120.4584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 6 6 6 8 8 8 4 4 8 8 4 4 4 6 6 6 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 5 5 5 7 7 7 9 9 9 4 4 7 7 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 7 7 3 3 13 13 3 3 6 6 1 1 5 5 3 3 3 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 3 3 20 20 3 3 19 19 2 2 2 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 5 5 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 6 6 43 43 9 9 49 49 9 9 50 50 13 13 51 51 19 19 53 53 20 20 54 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 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 3 26 27 3 26 27 5 16 5 16 10 30 31 10 30 31 8 32 33 8 32 33 14 34 35 14 34 35 15 36 37 15 36 37 1 26 27 1 26 27 1 26 27 6 13 6 13 6 13 17 28 29 17 28 29 17 28 29 19 20 19 20 19 20 1 16 1 16 21 38 21 38 22 43 22 43 44 45 46 44 45 46 44 45 46 2 32 33 2 32 33 2 32 33 23 49 23 49 24 50 24 50 18 39 40 18 39 40 18 39 40 18 41 42 18 41 42 18 41 42 22 51 22 51 15 47 48 15 47 48 15 47 48 14 47 48 14 47 48 14 47 48 21 52 21 52 25 53 25 53 25 54 25 54 16 52 16 52 24 55 24 55 23 55 23 -19.1389 -141.11 99.367 -173.58 64.4489 -55.0741 12.0714 -169.4026 165.8649 -15.6091 79.7655 -159.1448 -43.1149 -71.0338 50.0559 166.0858 77.2629 -46.4173 -164.0085 -155.8619 80.458 -37.1333 -172.9714 65.6827 -51.896 59.2987 -62.0473 -179.6259 172.7365 51.8413 -65.803 -59.3561 179.7487 62.1043 17.9117 138.9016 -101.2181 135.8969 -103.1132 16.7672 -96.9164 24.0735 143.9539 -11.5592 171.3282 -128.5556 54.3318 106.2652 -70.8474 62.5815 -59.2778 -173.3429 174.0678 52.2085 -61.8566 -63.8408 174.2999 60.2348 -149.7777 34.2617 99.5917 -76.3689 -24.4037 159.6357 0.4326 -178.2284 177.858 -0.8029 177.7218 -1.8269 0.879 -178.6697 -177.9529 1.6553 0.439 -179.9529 -59.9322 60.3822 -179.2938 60.7357 -178.95 -58.626 175.992 -63.6936 56.6303 175.8479 -59.0684 56.9219 53.89 178.9737 -65.0359 -62.5389 62.5448 178.5351 -176.695 3.3309 -0.6519 179.374 176.823 -1.5521 0.6891 -177.686 -56.5795 -178.8102 63.8081 65.6804 -56.5502 -173.932 -177.2296 60.5398 -56.842 56.7869 -63.5589 179.0919 176.6173 56.2715 -61.0777 -65.9471 173.7071 56.3579 -0.6159 179.6274 178.9353 -0.8213 53.6498 176.0703 -66.4406 175.1283 -62.4512 55.0379 -66.2104 56.2101 173.6991 -53.8118 -176.228 66.2792 66.0004 -56.4157 -173.9085 -175.3603 62.2235 -55.2693 -0.1797 179.9282 -179.7921 0.3159 0.1556 -179.7847 -179.8699 0.1898 -0.2294 -179.7416 178.1454 -1.3668 0.2702 -179.8383 -179.9731 -0.0815 0.3218 -179.9508 -179.7381 -0.0108 -0.2853 -180.0126 179.2254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 1 -1.5181 1.9520 -1.2101 2.7531 -139.7274 -150.8072 -148.9255 -1.7438 -2.1055 3.9460 6.7593 -4.3205 -2.4388 -1.7438 -2.1055 3.9460 73.1756 -33.3418 18.7982 10.6538 7.7065 -14.7567 17.6058 4.4427 27.2905 16.7597 -11194.8802 -2608.6198 -1356.1587 72.2144 31.5809 -19.7433 -12.7648 27.9010 37.6074 -2388.3055 -2169.4104 -660.0478 111.2861 39.7267 48.3809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:17,7,25,18,23,24,21,22,14,15,19,20,13,16,11,12,10,8,4,9,5,6,3,2,1/E:(5,6)(9,10)(11,12)(15,16)/CRV:3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3/rA:55NNCCC3C3CCC3CCCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s1;s3;s2s8;s2;s2;s5;s11;s12;s6;s7;s14s15;s9;s9;s13;s16s21;s19;s20;s23s24;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3922128 0.1025741 0.0948132 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= 297 297 297 297 297 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 22155 NPrTT= 111300 LenC2= 18565 LenP2D= 56789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.70D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 297 297 297 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1002.05899965614 -1002.21573154751 -0.156731891365 -1002.50493333200 -0.289201784487 -1002.50108468786 0.003848644137 -1002.52694137652 -0.025856688664 -1002.52841116353 -0.001469787007 -1002.52846750960 -0.000056346069 -1002.52848918930 -0.000021679697 -1002.52847488573 0.000014303565 -1002.52848317992 -0.000008294188 -1002.52847933112 0.000003848800 -1002.52848457120 -0.000005240084 -1002.52848467192 -0.000000100712 -1002.52848467322 -0.000000001300 -1002.52848467345 -0.000000000236 -1002.52848467351 -0.000000000061 -1002.52848467 16 9.987558414693e+02 -6.679631292860e+03 2.502562907353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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. -5.97262982e-01 7.67983345e-01 -4.76102298e-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 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 1 1 0.018524727 -0.003371518 0.011086270 0.000786921 -0.003844357 0.004139448 -0.015517737 0.001375034 0.000558580 -0.007951940 0.005527656 -0.011321435 0.012263878 0.004239959 -0.003708316 -0.002060053 -0.000568694 0.003179444 0.004667001 0.005738760 0.000343179 0.011159759 0.006740613 -0.001062063 -0.024898311 -0.012984929 -0.020001673 -0.007623354 -0.007968516 0.008749156 -0.013876856 0.001480926 0.013816560 -0.009853657 -0.006894757 0.007335685 0.001838859 0.008373656 -0.003184786 -0.004040456 0.002143837 -0.000966085 -0.002889404 -0.002069389 -0.001971372 -0.014753841 -0.011103882 0.010781167 0.002991108 0.005706696 -0.014430014 -0.003835593 0.001319932 0.000520408 0.013436590 -0.002474356 -0.001690959 0.000380426 0.006763802 0.014953351 0.004189367 -0.019086601 0.002991650 0.001207851 -0.006196315 0.002053916 0.009890387 -0.001700553 -0.002858068 0.000253756 0.004580333 0.008065462 0.010699672 0.007442689 0.006826310 0.004422486 0.005260409 0.005617144 -0.001108438 0.001842425 -0.012186042 -0.005051950 -0.004011445 0.003083064 0.006116363 -0.004451940 0.001473080 -0.001802994 -0.005081415 0.002137214 -0.004409224 0.007467453 0.001646997 0.005699733 0.009321112 -0.011121886 -0.000079830 -0.006142240 -0.000525473 0.002926426 0.009472345 -0.012262671 0.009052605 -0.002106217 0.002127553 0.005147470 -0.005585911 -0.000581297 0.001623781 0.008351598 -0.013037342 0.006903542 0.001394756 -0.003737102 0.000772324 0.007459341 0.002027402 0.001025601 -0.004117678 0.004840423 0.000810985 -0.004192085 0.004886539 -0.003661719 -0.003106718 -0.006087796 -0.006809836 0.000415433 0.003298907 -0.005687858 0.004082427 0.002397799 0.004969534 0.002727960 0.004331179 0.000106307 0.001673991 -0.007926596 -0.007176037 0.001297590 0.001696479 0.000137271 0.005071271 -0.006510594 -0.002227890 -0.003664018 -0.006637464 -0.008208788 -0.002290933 -0.002106996 0.003194204 -0.005507735 -0.000358339 -0.002223580 -0.005121841 0.002757610 0.006444521 -0.000588791 -0.002181861 -0.001206525 0.003667444 0.005514367 0.005312414 0.003293385 0.003219889 0.024898311 0.006908693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.55071788121 -1002.55077905435 -0.000061173138 -1002.55102831324 -0.000249258885 -1002.55102903354 -0.000000720307 -1002.55103175299 -0.000002719450 -1002.55103540045 -0.000003647457 -1002.55103590353 -0.000000503082 -1002.55103591550 -0.000000011969 -1002.55103591592 -0.000000000423 -1002.55103591596 -0.000000000036 -1002.55103591600 -0.000000000044 -1002.55103592 11 9.971589785322e+02 -6.617242784647e+03 2.472381853362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.008557 -13.986461 -9.927973 -9.927323 -9.926804 -9.924095 -9.916684 -9.915668 -9.914491 -9.909579 -9.899929 -9.898869 -9.898500 -9.897380 -9.895268 -9.894268 -9.893936 -9.892370 -9.891612 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0.166388 0.170854 0.172901 0.174046 0.178603 0.184906 0.188185 0.193876 0.196476 0.202106 0.202553 0.204540 0.210064 0.211243 0.218253 0.219784 0.225619 0.228022 0.232309 0.242053 0.243099 0.244512 0.250012 0.255144 0.257487 0.262284 0.265766 0.269182 0.276235 0.280653 0.283307 0.289096 0.296796 0.301038 0.303953 0.308441 0.312930 0.319761 0.323586 0.327667 0.336293 0.341355 0.344038 0.348381 0.354995 0.359296 0.363725 0.366833 0.368073 0.369775 0.375837 0.379702 0.384698 0.389660 0.394095 0.403044 0.404859 0.412524 0.415075 0.419581 0.425639 0.427100 0.429396 0.432776 0.439295 0.441854 0.448975 0.454379 0.456787 0.463709 0.468399 0.476490 0.481375 0.485382 0.490270 0.500850 0.507782 0.511346 0.525168 0.532878 0.543170 0.546466 0.554809 0.557884 0.569904 0.585206 0.587967 0.612870 0.616313 0.619038 0.625256 0.633165 0.642331 0.656872 0.667758 0.675765 0.688914 0.711790 0.722346 0.742694 0.765930 0.773620 0.780709 0.789073 0.813704 0.844677 0.851204 0.859050 0.879974 0.883463 0.913616 0.916150 0.926945 0.931243 0.935811 0.948621 0.955482 0.967383 0.973874 0.977245 0.979337 0.987007 1.006049 1.011841 1.022313 1.029272 1.044232 1.052037 1.056842 1.069804 1.082952 1.093473 1.106339 1.115714 1.124993 1.132930 1.136009 1.141947 1.155110 1.163214 1.168696 1.173606 1.185269 1.199441 1.205518 1.220034 1.233831 1.245773 1.261662 1.264710 1.297277 1.301442 1.332447 1.338166 1.382798 1.401303 1.429300 1.447523 1.478402 1.483588 1.500396 1.542478 1.578634 1.624590 22.310989 22.414326 22.482488 22.544884 22.566428 22.568265 22.586899 22.589384 22.594783 22.599885 22.610444 22.620244 22.652291 22.668222 22.672279 22.674210 22.679908 22.695068 22.706372 22.735867 22.760718 22.788977 22.824661 31.554766 31.589001 22.046155 22.049202 15.953538 15.957220 15.957756 15.957598 15.957652 15.958284 15.958471 15.954700 15.955543 15.955331 15.956227 15.954349 15.957562 15.952196 15.954065 15.956301 15.954741 15.958702 15.957641 15.954751 15.957705 15.956170 15.957068 1.730350 1.698634 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1.441550 1.345947 1.267155 1.311591 1.564014 1.275624 1.267058 1.397126 1.277751 1.367370 1.244587 1.507939 1.294518 1.366489 1.599474 1.437613 1.383042 1.516585 1.571344 1.468864 1.808492 1.715482 1.765316 1.743599 1.560505 1.517031 1.839415 1.800222 1.807290 1.721065 1.711954 1.717075 1.769545 1.710257 1.771282 1.881333 2.035929 1.787984 1.712655 1.876285 1.917887 1.981241 1.769562 1.992099 1.949793 2.271443 1.936008 2.102266 2.126157 2.011489 1.988012 2.143199 2.229459 2.136686 2.015276 2.151400 2.295706 2.063615 2.151580 1.999279 1.917777 2.070506 1.939420 1.971174 1.963493 2.086056 1.985256 1.908075 1.950072 2.121237 2.404274 2.076827 2.142008 2.148958 2.543311 2.971438 2.604295 1.864211 1.977816 1.996693 2.545364 2.768349 1.935765 2.437002 2.391297 2.314361 2.265516 2.302812 2.929855 2.495665 2.606491 2.725126 2.838799 2.881064 2.956171 2.869207 2.851397 2.870506 2.968586 2.923331 2.896888 2.996196 2.925910 2.880694 2.898266 3.053790 3.002071 2.884496 2.966639 2.847553 2.941214 2.981711 2.832677 2.661992 2.659562 2.606971 2.744995 2.616262 2.678164 2.665009 2.672813 2.654425 2.650890 2.677180 2.704325 2.711525 2.665050 2.729454 2.643636 2.718437 2.678466 2.694379 2.882413 3.046128 2.839703 2.861015 2.843977 2.948769 2.757919 2.916421 2.913661 3.178089 3.234210 2.976229 3.042875 3.876502 4.055791 57.409602 57.405732 57.408658 57.409003 57.408728 57.409881 57.412821 57.409047 57.401622 57.398957 57.403761 57.400818 57.389422 57.387050 57.386722 57.371363 57.398343 57.397895 57.399500 57.397337 57.394395 57.383455 57.393124 80.072228 80.071250 9.971589785322D+02 PT8720.800S Sat May 6 19:37:53 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 C 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 1.15904 0.83112 0.80795 0.71430 0.99776 0.97741 1.14601 0.12526 0.09813 0.29421 1.15938 0.83083 0.83177 0.76141 0.91368 1.00384 1.10699 0.05845 0.11191 0.26093 1.17429 0.81370 0.71635 0.63763 0.85652 0.86901 0.88260 -0.02836 -0.04999 -0.00338 1.17429 0.81404 0.72772 0.70558 0.86947 0.90345 0.87679 0.15268 0.19464 0.18789 1.17427 0.81372 0.74598 0.39956 0.89321 0.89675 0.84230 -0.04154 -0.08476 0.10820 1.17431 0.81376 0.76682 0.29096 0.89796 0.87278 0.84792 0.01751 -0.06821 0.11286 1.17427 0.81414 0.72594 0.63394 0.93037 0.88917 0.85494 0.24385 0.10445 0.11515 1.17423 0.81415 0.73191 0.65387 0.79556 0.96113 0.91752 0.07471 0.21008 0.14197 1.17436 0.81374 0.75471 0.40441 0.91544 0.81137 0.87606 -0.20106 0.05402 -0.07456 1.17427 0.81410 0.73479 0.60516 0.80924 0.95033 0.90415 0.01542 0.25393 0.12205 1.17426 0.81419 0.73132 0.61585 0.91582 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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 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 C 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 1.15914 0.83107 0.80956 0.74876 0.99265 0.96242 1.12982 0.14980 0.09394 0.30165 1.15940 0.83088 0.82900 0.76381 0.89344 0.91532 1.20092 0.05342 0.03668 0.38925 1.17434 0.81373 0.71593 0.63378 0.85572 0.85262 0.87614 -0.00953 -0.03649 0.00424 1.17434 0.81409 0.72849 0.69944 0.85658 0.89731 0.87108 0.14525 0.17637 0.18494 1.17433 0.81378 0.74487 0.42769 0.87796 0.89152 0.83473 -0.05003 -0.08676 0.11843 1.17438 0.81383 0.76394 0.35220 0.89148 0.85432 0.83906 -0.00233 -0.08826 0.11392 1.17430 0.81417 0.72248 0.65991 0.92428 0.87977 0.84982 0.22386 0.11026 0.12088 1.17431 0.81417 0.73185 0.65033 0.78333 0.94386 0.91199 0.06613 0.21604 0.15168 1.17443 0.81379 0.75238 0.44305 0.90224 0.77291 0.89226 -0.19177 0.15537 -0.15452 1.17434 0.81416 0.73245 0.62865 0.79895 0.94021 0.89001 0.01305 0.21522 0.15684 1.17434 0.81420 0.73145 0.62939 0.90480 0.80303 0.91819 0.10079 0.07943 0.19358 1.17436 0.81420 0.73224 0.62581 0.84961 0.88280 0.88942 0.06730 0.15706 0.17565 1.17436 0.81400 0.74931 0.56053 0.89652 0.91003 0.81308 0.20966 0.03790 0.23246 1.17429 0.81423 0.72405 0.62410 0.85416 0.90205 0.90297 0.05400 0.16417 0.18265 1.17429 0.81423 0.72409 0.62258 0.87123 0.87506 0.91257 0.08951 0.12015 0.18453 1.17429 0.81410 0.74288 0.53319 0.90409 0.89534 0.84209 0.20123 0.04432 0.24393 1.17423 0.81434 0.72172 0.70708 0.92235 0.87440 0.91201 0.23750 0.14946 0.20700 1.17431 0.81428 0.72423 0.61320 0.88980 0.85658 0.90663 0.16997 0.06484 0.18532 1.17437 0.81400 0.74916 0.56222 0.91267 0.78988 0.91667 0.04971 0.24764 0.20318 1.17437 0.81399 0.75028 0.57365 0.94342 0.78118 0.89451 0.16851 0.21080 0.07025 1.17437 0.81418 0.74828 0.52849 0.88058 0.91448 0.82046 0.08956 0.12659 0.18159 1.17443 0.81412 0.75426 0.53946 0.87576 0.91680 0.80484 0.04181 0.10785 0.19615 1.17441 0.81411 0.75366 0.53159 0.93233 0.77770 0.89501 0.15074 0.21280 0.00722 1.17441 0.81410 0.75355 0.53413 0.91333 0.77809 0.91390 -0.03552 0.23501 0.16721 1.17441 0.81416 0.75433 0.53885 0.92304 0.78264 0.89905 0.06957 0.22628 0.06694 0.51619 0.24409 0.51612 0.26322 0.51342 0.26460 0.51713 0.28027 0.51230 0.25558 0.51690 0.26972 0.51246 0.29780 0.51598 0.24644 0.50991 0.31950 0.51951 0.27749 0.51748 0.26856 0.51052 0.32156 0.51644 0.25754 0.51384 0.29462 0.51211 0.28192 0.51205 0.28385 0.51375 0.29378 0.51594 0.24466 0.51301 0.26528 0.51124 0.24633 0.51071 0.27443 0.51555 0.26974 0.51297 0.29806 0.51893 0.25054 0.51573 0.22504 0.51634 0.26384 0.51678 0.26624 0.51679 0.26124 0.51664 0.26127 0.51622 0.25734 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 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 H H -0.178831 -0.072117 0.119513 -0.547892 0.253482 0.287474 -0.479733 -0.443689 0.439856 -0.363874 -0.349191 -0.368439 -0.397850 -0.396663 -0.388226 -0.395464 -0.720088 -0.399150 -0.419502 -0.380966 -0.278587 -0.225478 -0.249583 -0.248226 -0.249286 0.239713 0.220662 0.221977 0.202606 0.232117 0.213376 0.189741 0.237584 0.170590 0.203005 0.213952 0.167924 0.226025 0.191546 0.205975 0.204093 0.192474 0.239399 0.221711 0.242428 0.214857 0.214711 0.188964 0.230538 0.259233 0.219819 0.216986 0.221969 0.222093 0.226440 0.00000 -6.40785393e-01 5.86080817e-01 -5.07761371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6287 1.4897 -1.2906 2.5568 -139.2726 -151.1154 -148.7004 -0.5920 -2.0731 1.4690 7.0902 -4.7526 -2.3376 -0.5920 -2.0731 1.4690 62.1354 -45.6549 24.8883 1.4798 0.6809 -10.0263 29.9904 5.7105 21.2304 17.0938 -11764.6769 -2469.6286 -1418.9467 71.3628 90.2305 -78.4504 -13.2969 94.9788 53.8039 -2492.5014 -2265.8737 -671.1509 94.6757 29.4028 49.1998 0 -1002.5510359 6.29E-9 3.302E-5 5.2714038,-3.5334605,-1.7379433,-0.4401108,-1.5412654,1.0921665 C01 [X(C23H30N2)] -0.6407854 0.5860808 -0.5077614 @ 0.000012370 0.000167532 0.000010340 0.000017679 0.000022180 0.000003225 -0.000057625 0.000031611 -0.000084739 0.000006773 0.000014751 -0.000003113 0.000085068 -0.000002723 0.000004265 -0.000031186 -0.000151869 0.000044817 0.000005674 0.000021522 -0.000036786 -0.000091970 -0.000028665 -0.000025163 -0.000075791 -0.000016656 0.000059246 0.000034317 0.000015207 0.000025340 -0.000009648 -0.000005306 0.000017050 -0.000047733 -0.000030863 0.000015682 -0.000016696 0.000000672 -0.000000082 0.000017401 0.000019658 0.000001367 -0.000012622 -0.000051400 -0.000009588 0.000007315 0.000061193 -0.000018681 0.000008416 -0.000017811 -0.000008232 -0.000000036 0.000020342 -0.000004932 0.000138921 0.000020360 0.000039770 0.000032297 0.000006378 0.000035220 -0.000032856 0.000002930 -0.000003364 0.000034260 -0.000011693 -0.000035860 -0.000064691 -0.000029737 -0.000074986 0.000065891 -0.000009461 -0.000028009 -0.000041486 0.000017858 0.000063397 -0.000001331 -0.000032063 -0.000009600 0.000015117 -0.000053991 0.000019828 0.000012300 0.000007463 -0.000005366 -0.000008021 0.000022580 0.000010508 0.000006808 -0.000010594 -0.000010214 0.000021187 -0.000031142 0.000018413 -0.000017054 -0.000005366 0.000016341 0.000023814 0.000013207 -0.000007851 0.000010816 0.000000341 0.000001559 -0.000022955 0.000001317 0.000001689 0.000007152 0.000026438 -0.000019186 -0.000003980 0.000008742 0.000009430 -0.000016218 0.000008353 -0.000015137 -0.000007011 -0.000023324 0.000017493 -0.000000654 -0.000007043 -0.000003883 0.000002051 0.000010148 -0.000020031 0.000002397 0.000014491 0.000016361 0.000009939 -0.000014164 -0.000026531 0.000022743 0.000001903 0.000012020 -0.000012838 0.000001938 -0.000005743 -0.000019909 0.000020179 0.000032615 0.000008876 0.000012517 -0.000001431 0.000013681 -0.000013400 0.000023572 -0.000014353 0.000006801 -0.000004922 0.000005590 -0.000002967 -0.000011318 -0.000007413 0.000007850 -0.000004920 0.000006247 -0.000003617 -0.000010235 -0.000004873 0.000002014 0.000006661 -0.000015741 -0.000011460 -0.000007305 -0.000000408 -0.000023165 -0.000008998 304.25949999999983 AuxInfo=1/0/N:17,7,25,18,23,24,21,22,14,15,19,20,13,16,11,12,10,8,4,9,5,6,3,2,1/E:(5,6)(9,10)(11,12)(15,16)/CRV:3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3/rA:55NNCCC3C3CCC3CCCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s1;s3;s2s8;s2;s2;s5;s11;s12;s6;s7;s14s15;s9;s9;s13;s16s21;s19;s20;s23s24;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000037668 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.25949999999983 0 1 AuxInfo=1/0/N:17,7,25,18,23,24,21,22,14,15,19,20,13,16,11,12,10,8,4,9,5,6,3,2,1/E:(5,6)(9,10)(11,12)(15,16)/CRV:3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3/rA:55NNCCC3C3CCC3CCCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s1;s3;s2s8;s2;s2;s5;s11;s12;s6;s7;s14s15;s9;s9;s13;s16s21;s19;s20;s23s24;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10394.inp" -scrdir="/scratch/" chk=000037668-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 000037668 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000046 0.065950 0.020517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.787276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2145.1509140722 310 720 310 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C23H30N2 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 0 304.25949999999983 AuxInfo=1/0/N:17,7,25,18,23,24,21,22,14,15,19,20,13,16,11,12,10,8,4,9,5,6,3,2,1/E:(5,6)(9,10)(11,12)(15,16)/CRV:3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3/rA:55NNCCC3C3CCC3CCCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s1;s3;s2s8;s2;s2;s5;s11;s12;s6;s7;s14s15;s9;s9;s13;s16s21;s19;s20;s23s24;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3922128 0.1025741 0.0948132 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= 22155 NPrTT= 111300 LenC2= 18565 LenP2D= 56789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.70D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 297 297 297 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1002.12269804803 -1002.26052421301 -0.137826164979 -1002.51913291584 -0.258608702831 -1002.51479185594 0.004341059907 -1002.54885654677 -0.034064690829 -1002.55061024332 -0.001753696555 -1002.55068195144 -0.000071708118 -1002.55071989302 -0.000037941577 -1002.55105147471 -0.000331581695 -1002.55105755097 -0.000006076256 -1002.55105440188 0.000003149088 -1002.55105922787 -0.000004825994 -1002.55105932396 -0.000000096084 -1002.55105932609 -0.000000002131 -1002.55105932622 -0.000000000128 -1002.55105932634 -0.000000000126 -1002.55105932628 0.000000000064 -1002.55105933 17 9.971588026239e+02 -6.617242410077e+03 2.472381634054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523232 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= 710000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.35D+02 8.99D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.25D+02 1.82D+00. 165 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 3.59D-01 3.95D-02. 165 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 8.91D-05 5.57D-04. 81 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.50D-08 1.41D-05. 3 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 2.05D-12 8.31D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.13D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 747 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.128 -3.963 246.987 8.822 4.114 211.118 496.824 10.414 445.673 45.040 15.801 395.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10511S Sat May 6 20:22:06 2017 -14.00856 -13.98646 -9.92798 -9.92732 -9.92680 -9.92410 -9.91668 -9.91567 -9.91449 -9.90958 -9.89993 -9.89887 -9.89850 -9.89739 -9.89527 -9.89428 -9.89393 -9.89237 -9.89162 -9.89008 -9.88964 -9.88873 -9.88853 -9.88370 -9.88181 -0.87240 -0.83849 -0.77539 -0.75614 -0.73478 -0.71915 -0.68308 -0.67654 -0.66968 -0.66537 -0.66211 -0.64964 -0.62681 -0.59078 -0.56806 -0.55822 -0.54887 -0.54221 -0.53427 -0.53000 -0.50640 -0.49423 -0.48870 -0.46359 -0.44999 -0.43356 -0.43203 -0.41463 -0.41279 -0.40845 -0.40226 -0.39831 -0.39430 -0.39253 -0.38068 -0.37481 -0.37276 -0.37063 -0.36468 -0.35920 -0.35382 -0.34788 -0.34660 -0.33997 -0.33702 -0.33045 -0.32198 -0.31481 -0.30973 -0.30948 -0.30366 -0.30072 -0.29993 -0.29547 -0.28582 -0.28013 -0.27678 -0.27418 -0.27103 -0.26886 -0.24221 -0.21843 -0.21707 -0.20241 -0.16552 -0.14924 -0.03631 -0.03176 -0.01794 -0.00492 0.06839 0.07211 0.07724 0.08780 0.09327 0.09519 0.10009 0.10402 0.10495 0.10747 0.11295 0.11769 0.12070 0.12465 0.12634 0.12731 0.13335 0.13724 0.14040 0.14370 0.14676 0.15215 0.15269 0.15608 0.15778 0.16200 0.16638 0.17085 0.17290 0.17405 0.17860 0.18491 0.18819 0.19388 0.19648 0.20211 0.20255 0.20454 0.21006 0.21124 0.21825 0.21978 0.22562 0.22802 0.23231 0.24205 0.24310 0.24451 0.25001 0.25514 0.25748 0.26227 0.26576 0.26918 0.27624 0.28064 0.28330 0.28909 0.29679 0.30103 0.30394 0.30843 0.31291 0.31975 0.32358 0.32767 0.33630 0.34135 0.34405 0.34838 0.35499 0.35929 0.36373 0.36683 0.36807 0.36977 0.37584 0.37970 0.38469 0.38966 0.39411 0.40303 0.40485 0.41251 0.41507 0.41958 0.42565 0.42710 0.42940 0.43277 0.43929 0.44186 0.44897 0.45437 0.45679 0.46370 0.46840 0.47649 0.48137 0.48539 0.49027 0.50085 0.50777 0.51133 0.52517 0.53287 0.54316 0.54646 0.55481 0.55787 0.56989 0.58520 0.58795 0.61285 0.61631 0.61905 0.62523 0.63314 0.64232 0.65687 0.66777 0.67575 0.68891 0.71178 0.72234 0.74269 0.76594 0.77360 0.78070 0.78907 0.81370 0.84467 0.85121 0.85905 0.87998 0.88346 0.91362 0.91615 0.92694 0.93122 0.93581 0.94862 0.95548 0.96737 0.97386 0.97724 0.97934 0.98700 1.00604 1.01184 1.02231 1.02927 1.04423 1.05205 1.05684 1.06980 1.08295 1.09347 1.10634 1.11571 1.12499 1.13293 1.13601 1.14195 1.15511 1.16321 1.16869 1.17360 1.18528 1.19943 1.20551 1.22003 1.23383 1.24578 1.26166 1.26471 1.29726 1.30144 1.33244 1.33815 1.38279 1.40130 1.42929 1.44752 1.47841 1.48359 1.50039 1.54248 1.57863 1.62458 22.31098 22.41432 22.48249 22.54488 22.56642 22.56826 22.58690 22.58938 22.59478 22.59988 22.61044 22.62024 22.65229 22.66822 22.67228 22.67421 22.67990 22.69506 22.70637 22.73586 22.76071 22.78897 22.82465 31.55477 31.58900 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 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 H H -0.178838 -0.072113 0.119277 -0.547783 0.253352 0.287540 -0.479647 -0.443624 0.440011 -0.363852 -0.349156 -0.368510 -0.397737 -0.396792 -0.388191 -0.395520 -0.720108 -0.399063 -0.419559 -0.381011 -0.278592 -0.225470 -0.249527 -0.248254 -0.249284 0.239692 0.220665 0.221969 0.202606 0.232094 0.213366 0.189744 0.237571 0.170590 0.202993 0.213957 0.167948 0.226005 0.191561 0.206010 0.204092 0.192461 0.239393 0.221723 0.242442 0.214860 0.214697 0.188952 0.230568 0.259203 0.219822 0.216978 0.221946 0.222103 0.226439 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 C C C C C C C C C C C C C C C C C C C C C C C -0.178838 -0.072113 0.119277 -0.087426 0.253352 0.287540 -0.055073 0.001837 0.440011 0.063462 0.024426 0.013395 -0.171732 0.000779 0.008362 -0.156126 -0.041083 0.004586 -0.188991 -0.121808 -0.058770 -0.008491 -0.027581 -0.026152 -0.022845 0.00000 -6.33243516e-01 -6.04671629e-01 4.94936506e-01 3.12128088e+02 -3.96287783e+00 2.46986746e+02 8.82239333e+00 4.11390209e+00 2.11118182e+02 -2.9180 -0.0005 -0.0001 0.0006 5.8167 14.1648 23.6656 25.7860 28.6993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5940 25.7684 28.4739 45.9345 60.0237 61.3442 81.8757 105.0690 119.7078 135.0751 156.1209 193.1783 201.2677 214.1817 237.2150 243.0179 252.9566 275.0575 302.0862 314.1732 319.3905 342.9539 363.3805 368.9115 394.9847 405.5009 438.7405 447.2660 450.4010 490.9989 493.7124 528.5434 541.9322 558.9596 582.4027 615.6342 617.2269 638.5095 706.5572 710.8480 736.0529 742.4884 746.7868 772.2783 773.7659 781.2631 787.5874 805.9801 833.1653 843.4584 853.4592 855.3115 857.5014 903.8885 917.3106 917.9357 937.7870 958.7807 960.8634 963.8600 978.8748 984.0441 990.5059 991.7075 996.1041 1009.3791 1022.0456 1024.2196 1030.8718 1048.2428 1060.0484 1069.8572 1083.9385 1091.5755 1102.6960 1104.5063 1116.9817 1124.4668 1150.1248 1152.6633 1157.0186 1160.1973 1162.5906 1170.3071 1173.6299 1192.9785 1201.4760 1219.4734 1226.0971 1255.9654 1265.0541 1268.3422 1281.5010 1289.3665 1291.0602 1294.8925 1302.2960 1316.8790 1321.4921 1331.0573 1332.6850 1341.1542 1346.1128 1353.0352 1366.2513 1374.8076 1375.7304 1393.7084 1394.2313 1411.1917 1434.9821 1450.6090 1451.3303 1459.9215 1461.4464 1465.9364 1470.9033 1475.0590 1476.2926 1478.0673 1481.7633 1484.7912 1487.5672 1494.6536 1508.7327 1587.6274 1595.7775 1610.5601 1617.4609 2817.5315 2827.4429 2854.1518 2924.7171 2965.6085 2981.9974 2985.2934 2985.7861 2989.0924 2994.4774 3022.9075 3025.7507 3027.2229 3030.6671 3034.1112 3036.3292 3045.9233 3054.9832 3057.4240 3070.6090 3085.4973 3117.3331 3118.0610 3124.2914 3124.7611 3138.0246 3142.3865 3146.6671 3160.4234 3161.4864 4.4770 4.1155 2.9529 3.6652 4.2771 4.5021 3.6912 3.3244 3.5048 2.9997 3.0085 1.4682 2.4252 2.2610 1.8664 2.4656 3.7804 2.5954 2.4676 3.3885 3.2277 3.4139 2.6721 2.6450 2.0637 2.8549 3.1955 2.9865 3.0467 3.2664 3.0834 4.3616 2.5131 3.1516 3.1794 4.3095 6.3343 4.1184 1.8013 4.5995 2.3102 1.8709 2.6509 2.3894 2.2137 1.3307 1.5097 1.4656 1.6597 1.6821 1.8508 1.8967 1.2880 2.3671 1.6297 1.4361 2.6202 1.3048 1.3062 2.2019 1.5618 2.2736 3.2721 2.7037 1.5383 1.8452 2.1471 3.2093 2.3121 2.0897 2.2051 2.2397 1.8241 2.2141 1.8445 1.9493 2.1941 2.3326 1.4769 1.6908 1.9902 2.1040 1.5685 1.1372 1.0670 1.9772 1.1262 2.1289 1.7458 1.3477 1.2629 1.2958 1.7860 1.3118 1.4615 1.4727 1.3523 1.3315 1.3907 1.2976 1.4247 1.4217 1.4679 1.4197 1.6873 4.4503 2.1743 1.3720 1.2132 2.9518 2.2710 2.2668 1.1087 1.0881 1.1171 1.0963 1.2047 1.1320 1.2195 1.0525 1.8514 1.0992 1.2861 1.2147 1.4947 5.8737 7.0117 6.0015 6.9517 1.0714 1.0700 1.0699 1.0690 1.0628 1.0363 1.0616 1.0610 1.0607 1.0602 1.0881 1.0935 1.0876 1.0913 1.0995 1.0917 1.1034 1.1036 1.1032 1.0990 1.0995 1.0861 1.0844 1.0876 1.0885 1.0925 1.0934 1.0949 1.0998 1.1012 0.0013 0.0016 0.0014 0.0046 0.0091 0.0100 0.0146 0.0216 0.0296 0.0322 0.0432 0.0323 0.0579 0.0611 0.0619 0.0858 0.1425 0.1157 0.1327 0.1971 0.1940 0.2366 0.2079 0.2121 0.1897 0.2766 0.3624 0.3520 0.3641 0.4640 0.4428 0.7179 0.4349 0.5802 0.6354 0.9623 1.4218 0.9893 0.5298 1.3693 0.7374 0.6077 0.8711 0.8396 0.7809 0.4786 0.5518 0.5609 0.6788 0.7051 0.7943 0.8175 0.5580 1.1394 0.8079 0.7129 1.3577 0.7067 0.7105 1.2053 0.8817 1.2972 1.8914 1.5667 0.8993 1.1077 1.3214 1.9836 1.4477 1.3528 1.4599 1.5104 1.2627 1.5544 1.3214 1.4011 1.6129 1.7377 1.1511 1.3235 1.5698 1.6686 1.2490 0.9177 0.8660 1.6580 0.9579 1.8653 1.5463 1.2526 1.1908 1.2282 1.7281 1.2849 1.4353 1.4549 1.3512 1.3605 1.4309 1.3545 1.4908 1.5067 1.5671 1.5313 1.8557 4.9559 2.4246 1.5701 1.3895 3.4634 2.7552 2.8104 1.3759 1.3664 1.4058 1.3880 1.5356 1.4512 1.5660 1.3548 2.3950 1.4278 1.6767 1.5988 2.0046 8.7229 10.5201 9.1720 10.7154 5.0111 5.0398 5.1350 5.3876 5.5071 5.4296 5.5744 5.5727 5.5837 5.6010 5.8581 5.8985 5.8720 5.9055 5.9635 5.9302 6.0314 6.0683 6.0762 6.1050 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